HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 01-MAR-07 2P0T COMPND UPF0307 PROTEIN PSPTO_4464; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SYRINGAE PV. TOMATO; SOURCE 3 ORGANISM_TAXID: 223283; SOURCE 4 STRAIN: DC3000; SOURCE 5 GENE: PSPTO_4464; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR K.TAN,L.BIGELOW,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 76 8 HET FMT A 174 3 HET FMT A 175 3 HET FMT A 176 3 HET PEG A 177 7 SITE 1 AC1 3 GLU A 106 ARG A 109 PHE A 159 SITE 1 AC2 1 LEU A 168 SITE 1 AC3 4 ARG A 136 ARG A 140 LEU A 165 GLU A 167 SITE 1 AC4 5 ASN A 104 ARG A 107 TRP A 108 ARG A 111 mLEU~A 22 62.14 4.37 0.08 62.35 3.51 -0.39 60.33 5.79 1.23 59.89 5.18 2.23 61.83 5.67 0.78 62.27 6.86 -0.08 3 0 38.36-999 ?-999 ?-999 ? O1 FMT A 174 mHIS~A 23 59.55 6.60 0.50 60.03 7.20 -0.14 57.69 5.08 0.42 57.06 4.44 1.28 58.12 6.57 0.67 57.46 7.64 -0.25 3 0 35.42-999 ?-999 ?-999 ? O1 FMT A 174 mALA~A 24 58.13 4.55 -0.73 58.50 5.25 -1.34 58.20 2.02 0.03 57.34 1.14 0.10 58.09 3.11 -1.09 59.14 2.87 -2.21 2 0 33.62-999 ?-999 ?-999 ? O1 FMT A 174 mLEU~A 25 59.21 2.05 0.90 59.86 2.81 0.78 58.18 1.16 2.97 57.76 0.19 3.62 59.30 1.00 1.94 60.61 1.05 2.71 3 0 34.90-999 ?-999 ?-999 ? O1 FMT A 174 mVAL~A 26 57.73 2.38 3.14 58.10 3.08 2.53 55.41 2.32 3.58 54.54 1.85 4.27 56.76 2.62 4.16 56.80 4.05 4.61 3 0 33.91-999 ?-999 ?-999 ? O1 FMT A 174 mASP~A 27 55.26 2.59 2.29 56.02 3.14 1.93 54.01 0.61 1.49 52.96 0.09 1.72 54.13 2.13 1.49 54.21 2.61 0.04 2 0 30.49-999 ?-999 ?-999 ? O1 FMT A 174 mLEU~A 28 55.12 -0.09 1.26 55.89 0.49 1.00 54.73 -1.98 2.70 53.95 -2.96 2.86 55.21 -1.55 1.36 56.67 -2.02 1.26 3 0 30.35-999 ?-999 ?-999 ? O1 FMT A 174 mGLY~A 29 55.26 -1.26 3.69 55.78 -0.47 3.39 53.63 -1.64 5.40 53.16 -2.62 5.95 55.06 -1.63 5.08-999.99-999.99-999.99 1 0 31.67-999 ?-999 ?-999 ? O1 FMT A 174 mGLU~A 30 52.93 -0.57 5.05 53.43 0.13 4.54 50.61 -1.42 4.61 49.60 -1.87 5.15 51.50 -0.49 5.42 50.91 0.94 5.47 2 0 29.08-999 ?-999 ?-999 ? O1 FMT A 174 mARG~A 31 50.97 -1.72 3.35 51.75 -1.19 3.00 50.24 -4.09 3.35 49.18 -4.64 3.65 50.28 -2.73 2.56 50.98 -2.84 1.22 2 0 26.15-999 ?-999 ?-999 ? O1 FMT A 174 mLEU~A 32 51.38 -4.55 3.83 52.14 -4.02 3.45 50.47 -5.75 5.97 50.05 -6.78 6.36 51.50 -5.70 4.82 52.93 -5.69 5.40 3 0 27.80-999 ?-999 ?-999 ? O1 FMT A 174 mTHR~A 33 50.14 -4.59 6.51 50.58 -3.84 6.02 47.85 -4.68 7.24 46.92 -4.74 8.01 49.26 -4.38 7.66 49.41 -2.88 7.92 2 0 27.68-999 ?-999 ?-999 ? O1 FMT A 174 mTHR.A 34 47.69 -4.92 5.95 48.56 -4.99 5.46 46.11 -6.55 4.91 45.03 -6.90 4.53 46.37 -5.07 5.30 46.48 -4.17 4.02 2 0 23.89-999 ?-999 ?-999 ? O1 FMT A 174 mLEU.A 35 47.15 -7.40 5.07 47.96 -7.01 5.50 46.54 -9.78 5.69 46.83 -9.65 6.88 47.04 -8.80 4.63 48.36 -9.34 4.07 3 0 23.79-999 ?-999 ?-999 ? O2 FMT A 175 mLYS~A 36 45.81 -10.77 5.21 45.50 -10.59 4.28 46.73 -12.79 6.50 47.69 -12.98 5.75 45.50 -12.01 6.04 44.48 -12.94 5.30 2 0 22.16-999 ?-999 ?-999 ? O2 FMT A 175 mALA~A 37 46.70 -13.28 7.73 45.79 -13.24 8.14 48.41 -15.09 7.69 49.58 -15.46 7.81 47.89 -13.84 8.41 47.54 -14.19 9.91 2 0 24.56-999 ?-999 ?-999 ? O1 FMT A 175 mASP~A 38 47.47 -15.81 7.13 46.59 -15.64 7.56 48.61 -16.45 4.99 49.45 -17.22 4.66 47.57 -16.75 6.08 46.18 -16.53 5.44 2 0 21.98-999 ?-999 ?-999 ? O1 FMT A 175 mVAL~A 39 48.51 -15.26 4.42 47.77 -14.70 4.79 50.70 -14.45 4.03 51.69 -14.94 3.62 49.38 -14.80 3.36 48.73 -13.58 2.64 3 0 22.40-999 ?-999 ?-999 ? O2 FMT A 175 mLEU~A 40 50.69 -13.63 5.09 49.77 -13.30 5.32 52.70 -14.38 6.28 53.92 -14.27 6.27 51.89 -13.22 5.84 51.49 -12.49 7.11 3 0 26.18-999 ?-999 ?-999 ? O2 FMT A 175 mALA~A 41 52.05 -15.47 6.71 51.05 -15.38 6.68 53.67 -17.27 6.07 54.58 -17.99 6.38 52.78 -16.68 7.18 51.83 -17.75 7.66 2 0 26.71-999 ?-999 ?-999 ? C FMT A 175 mLYS.A 42 53.36 -17.01 4.78 52.52 -16.46 4.71 55.30 -16.51 3.22 56.19 -16.90 2.44 54.15 -17.47 3.60 53.29 -17.62 2.28 2 0 25.88-999 ?-999 ?-999 ? C FMT A 175 mLEU.A 43 55.23 -15.24 3.69 54.41 -15.07 4.23 57.48 -14.36 4.38 57.34 -14.82 5.52 56.27 -14.21 3.45 55.67 -12.83 3.62 3 0 28.40-999 ?-999 ?-999 ? O2 FMT A 175 mPRO.A 44 58.69 -14.01 3.90 58.72 -13.70 2.95 60.18 -12.87 5.72 61.24 -12.17 5.61 59.86 -14.10 4.81 61.00 -14.48 3.84 3 0 32.15-999 ?-999 ?-999 ? C FMT A 175 mLEU.A 45 59.29 -12.65 6.71 58.54 -13.31 6.75 60.18 -11.98 8.86 59.89 -13.02 9.45 59.42 -11.56 7.64 58.03 -11.09 8.07 3 0 33.68-999 ?-999 ?-999 ? O2 FMT A 175 mTHR~A 46 61.13 -11.13 9.27 61.42 -10.47 8.58 60.57 -11.28 11.73 59.48 -10.83 11.49 61.69 -11.20 10.63 62.73 -10.03 10.90 2 0 37.13-999 ?-999 ?-999 ? O2 FMT A 175 mASP~A 47 60.85 -11.90 12.87 61.71 -12.41 12.81 59.70 -10.43 14.47 58.57 -10.10 14.89 60.04 -11.89 14.09 60.78 -12.55 15.33 2 0 37.53-999 ?-999 ?-999 ? C FMT A 175 mALA~A 48 60.67 -9.54 14.37 61.56 -9.87 14.05 59.24 -7.60 13.85 58.34 -6.91 14.35 60.35 -8.17 14.75 61.63 -7.26 14.84 2 0 39.28-999 ?-999 ?-999 ? O2 FMT A 175 mLEU~A 49 59.22 -7.94 12.56 59.99 -8.50 12.26 56.83 -8.16 12.02 55.83 -7.50 12.16 58.14 -7.49 11.70 58.47 -7.64 10.23 3 0 36.13-999 ?-999 ?-999 ? O2 FMT A 175 mARG~A 50 56.83 -9.46 12.12 57.71 -9.90 11.94 54.97 -9.49 13.75 53.76 -9.25 13.79 55.60 -10.16 12.48 55.98 -11.63 12.73 2 0 33.81-999 ?-999 ?-999 ? O2 FMT A 175 mLYS~A 51 55.82 -9.16 14.75 56.78 -9.36 14.58 54.79 -7.16 15.69 53.61 -6.92 16.01 55.36 -8.57 15.97 56.45 -8.56 17.07 2 0 36.38-999 ?-999 ?-999 ? O1 FMT A 175 mALA~A 52 55.60 -6.28 15.06 56.51 -6.63 14.87 53.84 -5.01 14.00 52.94 -4.17 14.24 55.15 -4.93 14.69 56.17 -4.23 13.82 2 0 36.56-999 ?-999 ?-999 ? O1 FMT A 174 mLEU~A 53 53.68 -6.02 13.16 54.43 -6.67 13.12 51.24 -6.63 13.15 50.13 -6.26 12.80 52.48 -6.14 12.36 52.72 -7.07 11.18 3 0 32.92-999 ?-999 ?-999 ? O1 FMT A 174 mALA~A 54 51.43 -7.43 14.22 52.38 -7.66 14.43 49.87 -6.78 15.96 48.71 -6.60 16.41 50.28 -7.90 14.99 50.63 -9.22 15.77 2 0 32.82-999 ?-999 ?-999 ? O1 FMT A 175 mGLU~A 55 50.87 -5.98 16.25 51.73 -6.15 15.76 49.94 -3.78 16.47 49.31 -2.95 17.13 50.68 -4.94 17.19 52.08 -4.55 17.73 2 0 35.13-999 ?-999 ?-999 ? O1 FMT A 174 mALA~A 56 50.00 -3.71 15.12 50.34 -4.54 14.68 48.17 -1.96 14.72 47.99 -0.72 14.81 49.59 -2.49 14.39 49.76 -2.66 12.80 2 0 32.70-999 ?-999 ?-999 ? O1 FMT A 174 mPRO~A 57 47.14 -2.83 14.74 47.33 -3.79 14.54 45.62 -1.67 16.44 44.58 -0.99 16.63 45.81 -2.26 15.04 44.86 -3.48 14.95 3 0 30.82-999 ?-999 ?-999 ? O1 FMT A 174 mLYS~A 58 46.53 -1.97 17.41 47.20 -2.67 17.17 46.83 0.22 18.57 46.47 1.02 19.40 46.48 -1.26 18.71 47.29 -1.99 19.76 2 0 34.32-999 ?-999 ?-999 ? O1 FMT A 174 mHIS~A 59 47.47 0.61 17.47 47.77 -0.12 16.85 46.52 2.68 16.45 46.39 2.48 15.26 47.67 2.05 17.26 49.08 2.32 16.71 3 0 34.71-999 ?-999 ?-999 ? O1 FMT A 174 mTHR.A 60 45.66 3.35 17.21 45.94 3.26 18.17 44.81 5.66 16.61 44.46 6.23 15.56 44.47 4.14 16.86 43.51 4.08 18.14 2 0 33.37-999 ?-999 ?-999 ? O1 FMT A 174 mALA~A 61 45.51 6.31 17.57 45.79 5.72 18.33 46.67 8.09 16.25 47.37 7.21 15.71 45.84 7.76 17.49 46.53 8.28 18.80 2 0 36.04-999 ?-999 ?-999 ? O1 FMT A 174 mASN~A 62 46.57 9.34 15.79 45.97 9.93 16.33 48.80 9.63 14.78 49.53 9.15 13.92 47.29 9.77 14.58 46.96 11.24 14.25 2 0 35.75-999 ?-999 ?-999 ? O1 FMT A 174 mILE~A 63 49.24 10.06 15.95 48.52 10.36 16.58 51.17 8.63 16.48 52.30 8.33 16.06 50.64 10.06 16.28 50.91 10.99 17.48 3 0 38.92-999 ?-999 ?-999 ? O1 FMT A 174 mALA~A 64 50.33 7.77 17.09 49.43 8.17 17.31 50.81 5.64 16.11 51.78 4.91 15.91 50.67 6.39 17.40 49.58 5.71 18.28 2 0 38.11-999 ?-999 ?-999 ? O1 FMT A 174 mARG~A 65 49.81 5.84 15.23 49.11 6.48 15.52 50.99 5.54 13.06 51.72 4.65 12.66 49.79 5.15 13.94 48.43 5.22 13.23 2 0 34.73-999 ?-999 ?-999 ? O1 FMT A 174 mLYS~A 66 51.22 6.85 12.84 50.56 7.47 13.27 53.69 6.81 12.52 54.51 6.34 11.73 52.34 7.32 12.03 52.36 8.85 11.96 2 0 36.14-999 ?-999 ?-999 ? O1 FMT A 174 mARG~A 67 53.88 6.87 13.85 53.13 7.30 14.35 55.26 4.86 14.11 56.17 4.48 13.36 55.09 6.33 14.47 55.08 6.53 16.00 2 0 39.10-999 ?-999 ?-999 ? O1 FMT A 174 mHIS~A 68 54.34 4.03 14.58 53.68 4.45 15.21 54.52 2.35 12.68 55.24 1.43 12.34 54.33 2.63 14.18 53.05 2.01 14.65 3 0 37.12-999 ?-999 ?-999 ? O1 FMT A 174 mILE~A 69 53.93 3.09 11.75 53.31 3.81 12.07 55.65 3.23 9.89 56.27 2.61 8.99 54.24 2.76 10.35 53.17 3.17 9.31 3 0 34.84-999 ?-999 ?-999 ? O1 FMT A 174 mLEU~A 70 56.20 4.27 10.48 55.60 4.78 11.11 58.50 3.56 10.78 59.42 3.09 10.15 57.58 4.59 10.19 57.94 5.95 10.73 3 0 37.96-999 ?-999 ?-999 ? O1 FMT A 174 mPHE~A 71 58.23 3.21 12.01 57.51 3.74 12.45 58.83 0.84 11.75 59.80 0.12 11.53 58.94 2.13 12.63 58.46 1.97 14.09 3 0 39.57-999 ?-999 ?-999 ? O1 FMT A 174 mILE~A 72 57.64 0.56 11.23 56.89 1.14 11.54 58.37 -0.34 9.01 59.15 -1.25 8.62 57.50 -0.55 10.27 56.04 -0.88 9.93 3 0 36.49-999 ?-999 ?-999 ? O1 FMT A 174 mGLY~A 73 58.25 0.86 8.43 57.44 1.36 8.73 60.67 1.06 7.77 61.31 0.38 6.95 59.22 1.39 7.46-999.99-999.99-999.99 1 0 37.04-999 ?-999 ?-999 ? O1 FMT A 174 mLYS~A 74 61.19 1.50 8.92 60.55 2.01 9.49 62.87 -0.29 9.31 63.92 -0.76 8.88 62.62 1.22 9.29 63.09 1.84 10.66 2 0 40.73-999 ?-999 ?-999 ? O1 FMT A 174 mLEU~A 75 61.86 -1.03 9.69 61.00 -0.53 9.79 62.09 -3.21 8.65 62.71 -4.25 8.58 62.00 -2.43 9.95 60.79 -2.85 10.76 3 0 39.79-999 ?-999 ?-999 ? O1 FMT A 174 mMETA 76 61.47 -2.69 7.61 60.96 -1.87 7.85 62.96 -3.49 5.75 63.22 -4.36 4.89 61.52 -3.26 6.27 60.81 -2.30 5.35 2 0 37.63-999 ?-999 ?-999 ? O1 FMT A 174 mARG~A 77 63.88 -2.70 6.30 63.53 -2.11 7.03 65.96 -4.00 6.32 67.05 -4.31 5.88 65.27 -2.70 5.85 65.98 -1.42 6.30 2 0 40.96-999 ?-999 ?-999 ? O1 FMT A 174 mASP~A 78 65.29 -4.78 7.17 64.39 -4.44 7.44 65.38 -7.21 6.81 65.84 -8.35 6.96 65.89 -6.05 7.64 65.63 -6.29 9.14 2 0 40.91-999 ?-999 ?-999 ? O2 FMT A 175 mGLN~A 79 64.40 -6.90 5.95 64.17 -5.92 5.92 64.33 -8.00 3.69 65.04 -7.12 3.14 63.75 -7.88 5.11 62.22 -7.66 4.98 2 0 37.47-999 ?-999 ?-999 ? O2 FMT A 175 mASP~A 80 63.99 -9.13 3.13 63.55 -9.79 3.74 63.01 -8.77 0.98 61.97 -9.37 0.78 64.20 -9.42 1.76 64.20 -10.93 1.69 2 0 36.26-999 ?-999 ?-999 ? C FMT A 176 mGLN~A 81 63.21 -7.53 0.56 64.14 -7.19 0.71 61.80 -7.29 -1.41 60.64 -7.26 -1.78 62.20 -6.74 -0.05 62.71 -5.32 -0.26 2 0 34.98-999 ?-999 ?-999 ? O2 FMT A 175 mGLU~A 82 62.78 -7.76 -2.16 63.70 -7.67 -1.76 61.59 -9.54 -3.32 60.62 -9.62 -4.06 62.52 -8.35 -3.46 63.80 -8.67 -4.23 2 0 33.05-999 ?-999 ?-999 ? C FMT A 176 mALA~A 83 61.85 -10.44 -2.35 62.68 -10.21 -1.83 59.65 -11.20 -1.66 58.68 -11.82 -2.05 61.01 -11.63 -2.07 61.56 -12.45 -0.97 2 0 31.03-999 ?-999 ?-999 ? C FMT A 176 mILE~A 84 59.56 -10.22 -0.78 60.44 -9.88 -0.44 57.45 -9.16 -1.57 56.30 -9.57 -1.82 58.24 -9.73 -0.36 58.44 -8.70 0.68 3 0 30.23-999 ?-999 ?-999 ? O2 FMT A 175 mLEU~A 85 58.09 -8.27 -2.34 58.99 -8.02 -1.99 57.07 -8.74 -4.61 56.01 -8.55 -5.30 57.51 -7.71 -3.56 58.44 -6.72 -4.22 3 0 29.60-999 ?-999 ?-999 ? C FMT A 176 mVAL~A 86 57.84 -9.82 -4.72 58.61 -9.87 -4.08 56.24 -11.55 -5.32 55.30 -11.71 -6.18 57.54 -10.84 -5.70 58.62 -11.85 -5.89 3 0 27.07-999 ?-999 ?-999 ? C FMT A 176 mLEU~A 87 56.15 -11.93 -4.03 56.96 -11.73 -3.48 53.67 -11.71 -3.48 52.60 -12.19 -3.87 54.95 -12.57 -3.49 55.20 -13.20 -2.12 3 0 25.34-999 ?-999 ?-999 ? C FMT A 176 mLEU~A 88 53.80 -10.43 -3.14 54.67 -10.21 -2.70 52.30 -9.27 -4.88 51.08 -9.06 -5.19 52.70 -9.47 -3.40 53.06 -8.12 -2.83 3 0 24.76-999 ?-999 ?-999 ? O2 FMT A 175 mASP~A 89 53.28 -9.27 -5.78 54.20 -9.29 -5.42 52.11 -10.50 -7.54 51.14 -10.37 -8.18 52.93 -9.26 -7.22 54.15 -9.18 -8.18 2 0 23.98-999 ?-999 ?-999 ? C FMT A 176 mGLN~A 90 52.48 -11.69 -7.07 53.35 -11.67 -6.57 50.24 -12.79 -6.79 49.29 -13.22 -7.47 51.66 -12.89 -7.28 52.30 -14.20 -6.74 2 0 20.96-999 ?-999 ?-999 ? C FMT A 176 mLEU~A 91 50.08 -12.26 -5.58 50.95 -12.08 -5.12 47.98 -10.94 -5.84 46.82 -11.13 -6.16 48.72 -11.99 -5.02 48.84 -11.65 -3.52 3 0 19.84-999 ?-999 ?-999 ? O2 FMT A 175 mASP~A 92 48.61 -9.87 -6.26 49.57 -9.82 -6.01 47.43 -9.34 -8.45 46.35 -9.02 -8.96 47.81 -8.86 -7.05 48.45 -7.46 -6.99 2 0 20.38-999 ?-999 ?-999 ? O1 FMT A 174 mALA~A 93 48.29 -10.21 -9.00 49.06 -10.43 -8.41 46.98 -11.78 -10.29 46.14 -11.89 -11.23 48.14 -10.79 -10.33 49.51 -11.51 -10.76 2 0 18.69-999 ?-999 ?-999 ? C FMT A 176 mSER~A 94 46.85 -12.49 -9.16 47.46 -12.28 -8.41 44.51 -12.71 -8.83 43.44 -13.05 -9.27 45.82 -13.49 -9.13 46.22 -14.49 -8.08 2 0 15.94-999 ?-999 ?-999 ? C FMT A 176 mTHR~A 95 44.59 -11.57 -8.17 45.47 -11.31 -7.78 43.02 -10.06 -9.44 41.83 -9.87 -9.78 43.34 -10.82 -8.09 43.15 -9.95 -6.82 2 0 15.72-999 ?-999 ?-999 ? O2 FMT A 175 mARG~A 96 44.06 -9.73 -10.23 44.97 -9.88 -9.85 43.08 -10.22 -12.40 42.16 -9.89 -13.09 43.78 -9.20 -11.56 45.02 -8.73 -12.31 2 0 15.68-999 ?-999 ?-999 ? O2 PEG A 177 mGLN~A 97 43.54 -11.46 -12.36 44.28 -11.61 -11.71 41.57 -12.78 -12.72 40.72 -13.01 -13.51 43.01 -12.49 -13.17 43.93 -13.72 -13.16 2 0 13.48-999 ?-999 ?-999 ? O2 FMT A 176 mTYR~A 98 41.33 -12.72 -11.44 42.14 -12.60 -10.87 39.08 -11.75 -11.59 38.01 -12.01 -12.07 39.97 -12.82 -10.96 39.93 -12.70 -9.41 3 0 12.12-999 ?-999 ?-999 ? O2 FMT A 175 mASN~A 99 39.53 -10.52 -11.50 40.43 -10.47 -11.07 38.51 -9.42 -13.47 37.41 -9.13 -13.86 38.76 -9.36 -11.99 39.44 -8.04 -11.63 2 0 11.29-999 ?-999 ?-999 ? O2 FMT A 174 mGLU~A 100 39.51 -9.79 -14.28 40.39 -9.91 -13.83 38.07 -11.00 -15.91 37.17 -10.78 -16.71 39.29 -9.99 -15.72 40.57 -10.40 -16.47 2 0 9.53-999 ?-999 ?-999 ? O2 PEG A 177 mARG~A 101 38.05 -12.12 -15.18 38.74 -12.17 -14.45 35.73 -12.66 -14.95 34.71 -12.89 -15.55 37.07 -13.18 -15.47 37.41 -14.42 -14.73 2 0 8.69-999 ?-999 ?-999 ? C4 PEG A 177 mPHE~A 102 35.76 -11.95 -13.84 36.68 -11.88 -13.45 33.88 -10.35 -14.25 32.71 -10.52 -14.60 34.52 -11.33 -13.27 34.80 -10.64 -11.93 3 0 8.08-999 ?-999 ?-999 ? O2 FMT A 174 mHIS~A 103 34.65 -9.39 -14.75 35.61 -9.38 -14.44 33.63 -9.15 -17.02 32.64 -8.76 -17.65 34.04 -8.45 -15.70 34.94 -7.21 -15.89 3 0 7.64-999 ?-999 ?-999 ? O2 PEG A 177 mASN~A 104 34.39 -10.19 -17.47 35.19 -10.42 -16.92 32.60 -11.50 -18.55 31.73 -11.45 -19.45 34.03 -10.90 -18.69 35.06 -12.01 -19.02 2 0 -4.34-999 ?-999 ?-999 ? O2 PEG A 177s mLEU~A 105 32.42 -12.19 -17.45 33.28 -12.33 -16.95 29.99 -11.59 -16.83 28.83 -11.81 -17.21 31.10 -12.70 -17.00 31.24 -13.42 -15.66 3 0 6.54-999 ?-999 ?-999 ? O2 PEG A 177 mGLU~A 106 30.34 -10.41 -16.30 31.27 -10.29 -15.96 28.86 -8.92 -17.70 27.63 -8.78 -17.97 29.31 -9.40 -16.27 29.53 -8.42 -15.12 2 0 -5.60-999 ?-999 ?-999 ? O2 FMT A 174s mARG~A 107 29.83 -8.83 -18.62 30.74 -8.92 -18.24 28.77 -9.74 -20.72 27.81 -9.45 -21.40 29.55 -8.63 -20.07 30.82 -8.25 -20.89 2 0 -4.28-999 ?-999 ?-999 ? C2 PEG A 177s mTRP~A 108 29.16 -11.01 -20.54 30.05 -11.15 -20.11 26.80 -12.03 -20.48 25.83 -12.22 -21.32 28.28 -12.07 -20.96 28.91 -13.43 -20.72 3 0 -4.50-999 ?-999 ?-999 ? C2 PEG A 177s mARG~A 109 26.59 -11.78 -19.19 27.43 -11.72 -18.66 24.50 -10.51 -19.28 23.45 -10.75 -19.81 25.26 -11.61 -18.60 25.32 -11.40 -17.08 2 0 -8.09-999 ?-999 ?-999 ? C2 PEG A 177s mASP~A 110 25.06 -9.32 -19.33 25.94 -9.23 -18.86 24.10 -8.53 -21.55 23.06 -8.27 -22.10 24.37 -8.25 -20.03 25.17 -6.99 -19.79 2 0 8.09-999 ?-999 ?-999 ? O1 PEG A 177 mARG~A 111 25.09 -9.02 -22.26 25.97 -9.05 -21.79 23.76 -10.52 -23.84 22.99 -10.43 -24.80 24.86 -9.46 -23.62 26.21 -9.98 -24.17 2 0 -5.77-999 ?-999 ?-999 ? O1 PEG A 177s mLEU~A 112 23.73 -11.56 -23.02 24.45 -11.66 -22.33 21.26 -11.85 -22.88 20.38 -12.14 -23.65 22.69 -12.48 -23.17 22.91 -13.65 -22.27 3 0 8.40-999 ?-999 ?-999 ? O1 PEG A 177 mILE~A 113 21.08 -11.04 -21.81 21.89 -10.85 -21.26 19.41 -9.52 -22.61 18.36 -9.78 -23.20 19.84 -10.48 -21.47 19.82 -9.75 -20.16 3 0 11.21-999 ?-999 ?-999 ? O1 PEG A 177 mALA~A 114 20.26 -8.57 -22.99 21.08 -8.48 -22.42 19.89 -8.35 -25.59 19.58 -7.62 -26.49 20.00 -7.73 -24.16 20.99 -6.50 -24.22 2 0 10.66-999 ?-999 ?-999 ? O1 PEG A 177 mGLY~A 115 20.18 -9.62 -25.82 20.24 -10.21 -25.01 19.42 -11.15 -27.46 18.36 -11.17 -26.95 20.38 -10.05 -27.18-999.99-999.99-999.99 1 0 10.22-999 ?-999 ?-999 ? O1 PEG A 177 mASP~A 116 19.85 -12.16 -28.17 20.84 -12.15 -28.35 19.64 -14.53 -28.76 20.63 -14.78 -28.11 18.91 -13.17 -28.63 18.27 -12.70 -29.95 2 0 12.45-999 ?-999 ?-999 ? O1 PEG A 177 mASP~A 117 19.08 -15.44 -29.51 18.22 -15.17 -29.95 21.11 -16.79 -30.27 21.78 -17.78 -30.06 19.67 -16.73 -29.66 18.71 -17.67 -30.43 2 0 13.52-999 ?-999 ?-999 ? O1 PEG A 177 mALA~A 118 21.49 -15.81 -31.10 20.80 -15.11 -31.29 23.81 -15.57 -30.55 24.82 -16.18 -30.55 22.80 -15.75 -31.66 22.91 -14.62 -32.69 2 0 11.61-999 ?-999 ?-999 ? O1 PEG A 177 mASP~A 119 23.48 -14.79 -29.52 22.59 -14.34 -29.59 24.43 -15.82 -27.46 25.49 -16.13 -26.95 24.38 -14.63 -28.40 23.95 -13.44 -27.62 2 0 8.35-999 ?-999 ?-999 ? O1 PEG A 177 mLEU~A 120 23.29 -16.43 -27.17 22.46 -15.92 -27.43 24.25 -18.73 -27.17 25.00 -19.38 -26.44 23.28 -17.73 -26.52 21.87 -18.37 -26.54 3 0 10.73-999 ?-999 ?-999 ? O1 PEG A 177 mGLU~A 121 24.23 -18.84 -28.51 23.56 -18.26 -28.97 26.57 -19.47 -29.10 27.35 -20.41 -29.12 25.11 -19.74 -29.24 24.83 -19.84 -30.76 2 0 11.81-999 ?-999 ?-999 ? C1 PEG A 177 mLYS~A 122 26.94 -18.18 -29.17 26.19 -17.55 -29.39 28.68 -18.10 -27.52 29.75 -18.61 -27.34 28.30 -17.74 -28.93 28.49 -16.24 -29.18 2 0 8.38-999 ?-999 ?-999 ? O4 PEG A 177 mPHE~A 123 27.79 -17.89 -26.55 26.92 -17.51 -26.86 28.43 -19.68 -24.88 29.39 -20.04 -24.14 28.11 -18.20 -25.16 27.03 -17.71 -24.14 3 0 7.74-999 ?-999 ?-999 ? O4 PEG A 177 mVAL~A 124 27.65 -20.53 -25.52 26.98 -20.10 -26.12 28.94 -22.50 -26.17 29.51 -23.56 -25.82 27.74 -21.97 -25.35 26.46 -22.67 -25.86 3 0 10.60-999 ?-999 ?-999 ? O4 PEG A 177 mILE~A 125 29.37 -21.78 -27.23 28.83 -21.00 -27.54 31.84 -21.97 -26.87 32.78 -22.75 -26.90 30.60 -22.20 -27.83 30.95 -21.75 -29.33 3 0 9.72-999 ?-999 ?-999 ? O4 PEG A 177 mGLU~A 126 31.81 -20.91 -26.11 31.00 -20.34 -26.27 32.67 -21.53 -23.88 33.68 -21.91 -23.27 32.85 -20.60 -25.14 32.74 -19.13 -24.72 2 0 7.01-999 ?-999 ?-999 ? O4 PEG A 177 mTYR~A 127 31.43 -21.92 -23.55 30.74 -21.53 -24.16 30.20 -24.07 -22.87 28.99 -24.12 -22.54 31.08 -22.83 -22.41 30.38 -22.02 -21.24 3 0 7.14-999 ?-999 ?-999 ? O2 FMT A 176 mPRO~A 128 30.77 -25.03 -23.61 31.77 -24.95 -23.64 29.33 -27.09 -23.39 28.43 -27.89 -23.81 29.99 -26.09 -24.32 31.01 -26.76 -25.19 3 0 9.72-999 ?-999 ?-999 ? O2 FMT A 176 mASP~A 129 29.68 -26.96 -22.10 30.45 -26.35 -21.96 27.72 -26.93 -20.38 27.01 -27.47 -19.52 28.93 -27.69 -21.02 29.91 -28.16 -19.91 2 0 9.05-999 ?-999 ?-999 ? O1 FMT A 176 mALA~A 130 27.47 -25.69 -20.79 28.17 -25.29 -21.38 25.01 -25.87 -20.71 24.94 -26.47 -21.80 26.26 -25.01 -20.40 26.12 -23.73 -21.18 2 0 10.30-999 ?-999 ?-999 ? O2 FMT A 176 mASP~A 131 24.06 -25.90 -19.75 24.36 -25.53 -18.87 21.96 -25.32 -20.68 21.68 -24.27 -20.12 22.72 -26.41 -19.94 22.06 -26.63 -18.59 2 0 13.82-999 ?-999 ?-999 ? O2 FMT A 176 mARG~A 132 21.64 -25.59 -21.93 21.77 -26.57 -22.14 19.71 -24.26 -22.62 19.22 -23.13 -22.79 21.17 -24.61 -22.91 21.25 -25.26 -24.31 2 0 15.85-999 ?-999 ?-999 ? O2 FMT A 176 mGLN~A 133 19.01 -25.25 -22.11 19.54 -26.08 -21.93 17.43 -24.32 -20.55 16.57 -23.51 -20.46 17.60 -25.12 -21.86 16.95 -26.51 -21.87 2 0 18.96-999 ?-999 ?-999 ? O2 FMT A 176 mGLN~A 134 18.29 -24.52 -19.57 19.01 -25.19 -19.75 18.60 -22.36 -18.54 17.98 -21.45 -18.01 18.15 -23.78 -18.34 18.94 -24.47 -17.21 2 0 16.75-999 ?-999 ?-999 ? O2 FMT A 175 mLEU~A 135 19.67 -22.13 -19.27 20.15 -22.96 -19.55 19.03 -19.97 -20.42 18.72 -18.86 -20.04 20.08 -20.75 -19.63 21.42 -20.74 -20.35 3 0 15.88-999 ?-999 ?-999 ? C1 PEG A 177 mARG~A 136 18.45 -20.60 -21.46 18.83 -21.51 -21.62 16.13 -19.64 -21.46 15.64 -18.53 -21.58 17.37 -20.08 -22.28 16.94 -21.16 -23.23 2 0 -16.83-999 ?-999 ?-999 ? O1 PEG A 177s mSER~A 137 15.71 -20.51 -20.59 16.18 -21.39 -20.69 15.02 -19.11 -18.66 14.19 -18.28 -18.43 14.70 -20.28 -19.59 14.62 -21.54 -18.76 2 0 19.67-999 ?-999 ?-999 ? O1 PEG A 177 mLEU~A 138 16.24 -19.06 -18.15 16.78 -19.87 -18.35 16.72 -16.61 -18.15 16.33 -15.62 -17.62 16.76 -17.93 -17.36 18.27 -18.18 -16.88 3 0 15.89-999 ?-999 ?-999 ? C FMT A 174 mILE~A 139 17.23 -16.60 -19.38 17.62 -17.48 -19.65 15.84 -14.86 -20.51 15.66 -13.67 -20.24 17.24 -15.42 -20.25 18.03 -15.68 -21.57 3 0 15.13-999 ?-999 ?-999 ? O1 PEG A 177 mARG~A 140 14.92 -15.68 -20.95 15.29 -16.58 -21.18 12.94 -14.64 -19.87 12.35 -13.61 -19.98 13.52 -15.34 -21.10 12.78 -16.63 -21.42 2 0 -18.22-999 ?-999 ?-999 ? O1 PEG A 177s mGLN~A 141 13.15 -15.20 -18.70 13.73 -16.01 -18.76 13.21 -13.31 -17.15 12.52 -12.46 -16.83 12.56 -14.68 -17.45 12.74 -15.68 -16.28 2 0 17.64-999 ?-999 ?-999 ? C FMT A 174 mALA~A 142 14.53 -13.13 -17.34 15.02 -13.94 -17.65 14.86 -10.78 -18.15 14.67 -9.61 -17.74 15.21 -11.86 -17.13 16.72 -12.05 -17.08 2 0 14.37-999 ?-999 ?-999 ? O2 FMT A 174 mGLN~A 143 14.69 -11.17 -19.43 14.97 -12.11 -19.60 12.75 -9.80 -20.08 12.48 -8.64 -20.02 14.15 -10.26 -20.48 14.17 -10.96 -21.85 2 0 16.55-999 ?-999 ?-999 ? O2 FMT A 174 mHIS~A 144 11.89 -10.70 -19.68 12.23 -11.64 -19.75 10.66 -9.32 -18.01 9.93 -8.38 -17.96 10.56 -10.33 -19.19 9.87 -11.58 -18.67 3 0 19.02-999 ?-999 ?-999 ? O2 FMT A 174 mGLU~A 145 11.53 -9.56 -17.03 12.11 -10.37 -17.17 12.12 -7.33 -16.29 11.63 -6.32 -15.82 11.60 -8.67 -15.88 12.50 -9.23 -14.75 2 0 16.71-999 ?-999 ?-999 ? O2 FMT A 174 mVAL~A 146 13.09 -7.30 -17.20 13.54 -8.18 -17.33 12.31 -5.35 -18.56 12.23 -4.14 -18.44 13.45 -6.07 -17.93 14.50 -6.25 -19.12 3 0 15.76-999 ?-999 ?-999 ? O2 FMT A 174 mALA~A 147 11.47 -6.07 -19.32 11.56 -7.06 -19.21 9.38 -4.94 -19.41 8.72 -3.91 -19.76 10.51 -5.44 -20.23 9.98 -6.46 -21.29 2 0 19.47-999 ?-999 ?-999 ? O2 FMT A 174 mARG~A 148 9.10 -5.70 -18.34 9.75 -6.43 -18.15 8.36 -4.63 -16.34 7.53 -4.32 -15.50 7.88 -5.42 -17.53 7.13 -6.68 -17.08 2 0 20.84-999 ?-999 ?-999 ? O2 FMT A 174 mASN~A 149 9.67 -4.29 -16.29 10.21 -4.71 -17.02 9.93 -3.96 -13.83 9.32 -3.31 -12.97 10.23 -3.38 -15.23 9.69 -1.91 -15.42 2 0 18.35-999 ?-999 ?-999 ? O2 FMT A 174 mLYS~A 150 10.35 -5.21 -13.63 10.64 -5.65 -14.48 11.79 -5.74 -11.71 12.77 -5.45 -12.45 10.40 -5.89 -12.34 10.11 -7.36 -12.57 2 0 17.34-999 ?-999 ?-999 ? O2 FMT A 174 mPRO~A 151 11.93 -5.95 -10.34 11.09 -5.90 -9.80 13.99 -7.17 -10.65 13.48 -8.25 -10.96 13.25 -6.22 -9.76 12.96 -6.92 -8.40 3 0 14.40-999 ?-999 ?-999 ? C FMT A 174 mPRO~A 152 15.16 -6.79 -11.09 15.47 -5.87 -10.82 16.55 -8.97 -11.26 17.80 -9.18 -11.40 15.89 -7.74 -11.94 16.90 -6.85 -12.66 3 0 11.72-999 ?-999 ?-999 ? C FMT A 174 mALA~A 153 15.75 -9.82 -10.62 14.78 -9.58 -10.70 16.91 -12.08 -10.69 17.92 -12.70 -10.26 16.27 -11.00 -9.86 15.17 -11.61 -8.92 2 0 11.46-999 ?-999 ?-999 ? C FMT A 174 mTHR~A 154 16.33 -12.34 -11.86 15.57 -11.75 -12.11 18.17 -13.12 -13.30 18.95 -14.05 -13.62 16.81 -13.43 -12.67 15.78 -13.96 -13.74 2 0 11.95-999 ?-999 ?-999 ? C FMT A 174 mSER~A 155 18.49 -11.85 -13.46 17.77 -11.20 -13.21 20.90 -11.83 -13.00 21.91 -12.42 -13.41 19.81 -11.48 -13.97 19.91 -10.02 -14.37 2 0 8.99-999 ?-999 ?-999 ? C FMT A 174 mARG~A 156 20.74 -11.48 -11.73 20.03 -10.78 -11.60 21.70 -13.64 -10.69 22.81 -14.15 -10.48 21.54 -12.09 -10.63 20.97 -11.73 -9.28 2 0 6.91-999 ?-999 ?-999 ? C FMT A 174 mLYS~A 157 20.61 -14.38 -11.01 19.77 -13.84 -11.11 21.53 -16.25 -12.38 22.26 -17.19 -12.33 20.67 -15.87 -11.19 19.23 -16.58 -11.33 2 0 10.03-999 ?-999 ?-999 ? C FMT A 174 mILE~A 158 21.39 -15.53 -13.48 20.67 -14.83 -13.44 23.74 -15.54 -14.27 24.55 -16.40 -14.55 22.23 -15.77 -14.64 21.81 -14.91 -15.86 3 0 9.93-999 ?-999 ?-999 ? C FMT A 174 mPHE~A 159 24.07 -14.38 -13.66 23.32 -13.74 -13.53 25.92 -15.26 -12.38 27.05 -15.76 -12.56 25.43 -14.11 -13.24 25.54 -12.81 -12.47 3 0 -6.63-999 ?-999 ?-999 ? C FMT A 174s mLYS~A 160 25.09 -15.69 -11.46 24.23 -15.18 -11.42 25.78 -18.15 -11.37 26.80 -18.82 -11.05 25.45 -16.84 -10.59 24.39 -17.12 -9.53 2 0 7.59-999 ?-999 ?-999 ? O2 FMT A 175 mTYR~A 161 24.89 -18.49 -12.32 24.17 -17.81 -12.48 26.22 -19.66 -13.98 27.03 -20.61 -14.05 24.99 -19.75 -13.07 23.70 -20.02 -13.89 3 0 8.00-999 ?-999 ?-999 ? O2 FMT A 175 mILE~A 162 26.42 -18.52 -14.64 25.73 -17.79 -14.53 29.00 -18.49 -14.67 30.00 -19.07 -15.20 27.63 -18.44 -15.46 27.54 -17.43 -16.55 3 0 8.35-999 ?-999 ?-999 ? O2 FMT A 175 mARG~A 163 28.99 -17.93 -13.44 28.14 -17.49 -13.16 30.42 -19.36 -12.26 31.63 -19.71 -12.19 30.10 -17.92 -12.59 29.85 -17.21 -11.27 2 0 5.32-999 ?-999 ?-999 ? O2 FMT A 175 mGLU~A 164 29.38 -20.17 -12.04 28.50 -19.68 -12.04 30.13 -22.33 -12.98 31.06 -23.05 -12.79 29.50 -21.63 -11.80 28.16 -22.29 -11.50 2 0 3.88-999 ?-999 ?-999 ? O2 FMT A 175 mLEU~A 165 29.66 -22.07 -14.19 28.81 -21.53 -14.17 31.85 -22.17 -15.59 32.58 -22.91 -16.13 30.35 -22.56 -15.43 29.59 -22.25 -16.75 3 0 -5.80-999 ?-999 ?-999 ? O2 FMT A 176s mASP~A 166 32.21 -20.92 -15.27 31.42 -20.37 -15.02 34.42 -20.86 -14.14 35.65 -20.70 -14.11 33.61 -20.39 -15.30 33.53 -18.89 -15.18 2 0 4.04-999 ?-999 ?-999 ? O2 FMT A 176 mGLU~A 167 33.73 -21.41 -13.15 32.77 -21.54 -13.39 34.82 -20.57 -11.16 35.82 -20.67 -10.47 34.25 -21.79 -11.86 35.37 -22.85 -11.97 2 0 -4.49-999 ?-999 ?-999 ? O2 FMT A 175s mLEU~A 168 34.20 -19.40 -11.36 33.45 -19.40 -12.01 34.19 -18.34 -9.16 33.01 -18.08 -8.83 34.66 -18.24 -10.62 34.24 -16.95 -11.28 3 0 -4.80-999 ?-999 ?-999 ? O2 FMT A 175s mGLN~A 169 35.15 -18.73 -8.32 36.06 -18.60 -8.71 34.13 -18.45 -5.98 34.58 -17.39 -5.47 34.94 -19.27 -7.00 36.30 -19.66 -6.40 2 0 4.22-999 ?-999 ?-999 ? O2 FMT A 175