HEADER UNKNOWN FUNCTION 29-AUG-08 3EC9 COMPND UNCHARACTERIZED NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA THAILANDENSIS E264; SOURCE 3 ORGANISM_TAXID: 271848; SOURCE 4 GENE: YP_440611.1, BTH_I0051; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 10 8 HET MSE A 32 16 HET MSE A 33 8 HET MSE A 45 8 HET MSE A 137 16 HET MSE B 9 5 HET MSE B 10 16 HET MSE B 32 16 HET MSE B 33 8 HET MSE B 45 8 HET MSE B 137 16 HET ACT A 140 4 HET ACT A 141 4 HET ACT B 140 4 HET ACT B 141 4 HET ACT B 142 4 HET GOL B 143 6 SITE 1 AC1 4 HIS A 20 SER A 24 PHE A 65 PHE A 124 SITE 1 AC2 5 GLU A 44 PHE A 65 TYR A 95 PHE A 124 SITE 1 AC3 5 GLU B 44 PHE B 65 TYR B 95 PHE B 124 SITE 1 AC4 2 HOH A 276 GLN B 138 SITE 1 AC5 5 ASP A 25 ARG A 26 HOH A 177 ASP B 28 SITE 1 AC6 8 HIS B 20 SER B 24 TRP B 42 PHE B 65 mMETA 10 12.34 41.91 -8.83 12.13 42.42 -9.67 13.43 42.01 -6.59 14.38 42.70 -6.98 12.64 41.14 -7.58 13.48 39.92 -7.93 2 0 22.23-999 ?-999 ?-999 ? O ACT A 140 mARG.A 11 13.15 41.87 -5.30 12.46 41.18 -5.11 15.28 42.31 -4.03 15.63 41.13 -3.93 13.81 42.68 -4.29 13.05 42.57 -2.96 2 0 18.78-999 ?-999 ?-999 ? O ACT A 140 mTHR~A 12 16.12 43.33 -3.89 15.77 44.22 -4.15 17.43 42.81 -1.86 16.46 43.11 -1.20 17.46 43.11 -3.38 18.29 44.39 -3.56 2 0 18.00-999 ?-999 ?-999 ? CH3 ACT A 140 mPRO~A 13 18.53 42.23 -1.30 19.25 41.92 -1.93 18.32 43.40 0.86 17.64 43.42 1.88 18.62 42.09 0.14 20.08 41.66 0.37 3 0 14.91-999 ?-999 ?-999 ? CH3 ACT A 140 mTYR~A 14 18.85 44.49 0.35 19.41 44.34 -0.47 17.13 46.11 1.07 16.62 46.57 2.11 18.63 45.80 0.97 19.34 46.87 0.15 3 0 13.95-999 ?-999 ?-999 ? CH3 ACT A 140 mGLN~A 15 16.39 45.87 -0.02 16.91 45.51 -0.80 14.17 45.19 0.90 13.21 45.60 1.54 14.93 46.12 -0.05 14.38 46.01 -1.48 2 0 14.51-999 ?-999 ?-999 ? CH3 ACT A 140 mILE~A 16 14.64 43.96 1.00 15.45 43.80 0.43 14.15 43.41 3.31 13.16 43.40 4.08 14.02 42.95 1.87 14.62 41.53 1.63 3 0 12.67-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL~A 17 15.35 43.87 3.67 16.06 43.83 2.97 14.79 45.69 5.27 14.16 45.87 6.31 15.57 44.40 5.03 17.07 44.51 5.33 3 0 9.38-999 ?-999 ?-999 ? CH3 ACT A 140 mALA~A 18 14.81 46.60 4.30 15.40 46.37 3.53 12.53 47.46 4.65 11.88 48.09 5.48 13.99 47.81 4.41 14.14 48.68 3.13 2 0 10.39-999 ?-999 ?-999 ? O ACT A 140 mASP~A 19 12.04 46.44 3.95 12.69 46.01 3.32 10.40 45.57 5.62 9.34 45.84 6.20 10.63 46.02 4.16 10.23 44.91 3.22 2 0 10.40-999 ?-999 ?-999 ? O ACT A 140 mHIS~A 20 11.37 44.86 6.18 12.14 44.64 5.57 11.15 45.71 8.46 10.33 45.75 9.37 11.27 44.47 7.59 12.48 43.62 8.05 3 0 -6.88-999 ?-999 ?-999 ? O ACT A 140s mTYR~A 21 12.02 46.70 8.26 12.65 46.55 7.51 10.67 48.66 8.94 10.15 49.23 9.91 12.01 47.90 9.10 13.19 48.80 8.79 3 0 6.01-999 ?-999 ?-999 ? O ACT A 140 mALA~A 22 10.13 48.67 7.73 10.68 48.22 7.03 7.71 48.60 8.31 6.87 49.23 8.94 8.82 49.32 7.49 8.48 49.33 5.99 2 0 8.95-999 ?-999 ?-999 ? O ACT A 140 mALA~A 23 7.76 47.26 8.31 8.52 46.89 7.78 6.97 46.69 10.53 5.99 46.81 11.27 6.79 46.44 9.03 6.94 44.97 8.65 2 0 8.02-999 ?-999 ?-999 ? O ACT A 140 mSER~A 24 8.22 46.88 10.97 8.92 46.76 10.27 7.88 48.57 12.78 7.25 48.68 13.84 8.49 47.23 12.39 10.00 47.18 12.68 2 0 -5.10-999 ?-999 ?-999 ? O ACT A 140s mASP~A 25 8.00 49.57 11.92 8.56 49.35 11.12 5.84 50.76 12.27 5.22 51.57 12.98 7.36 50.88 12.15 7.66 51.86 11.02 2 0 -8.21-999 ?-999 ?-999 ? O ACT A 140s mARG~A 26 5.26 49.77 11.58 5.91 49.22 11.05 3.38 48.58 12.70 2.21 48.22 12.79 3.82 49.54 11.60 3.35 48.99 10.26 2 0 -10.30-999 ?-999 ?-999 ? O ACT A 140s mHIS.A 27 4.32 48.13 13.53 5.23 48.50 13.35 3.35 45.92 14.06 2.40 45.39 14.64 4.02 47.16 14.60 3.17 47.82 15.70 3 0 8.90-999 ?-999 ?-999 ? O ACT A 140 mASP~A 28 3.86 45.43 12.93 4.68 45.90 12.60 4.18 43.10 12.30 5.02 42.97 11.44 3.24 44.30 12.27 2.94 44.69 10.83 2 0 9.65-999 ?-999 ?-999 ? O ACT A 140 mPRO~A 29 4.04 42.22 13.31 3.29 42.40 13.94 4.86 40.05 12.30 5.89 39.51 11.88 4.96 41.07 13.43 4.59 40.47 14.80 3 0 8.67-999 ?-999 ?-999 ? O ACT A 140 mALA~A 30 3.67 39.84 11.75 2.92 40.31 12.21 4.36 39.52 9.43 5.15 38.77 8.84 3.51 39.00 10.59 2.06 38.93 10.20 2 0 11.54-999 ?-999 ?-999 ? O ACT A 140 mALA~A 31 4.25 40.81 9.13 3.61 41.33 9.70 6.53 41.39 8.40 7.40 41.12 7.54 5.04 41.39 8.02 4.55 42.80 7.66 2 0 10.50-999 ?-999 ?-999 ? O ACT A 140 mMETA 32 6.85 41.70 9.66 6.07 41.92 10.24 8.94 40.34 9.83 10.13 40.28 9.51 8.26 41.70 10.10 8.41 42.06 11.58 2 0 6.91-999 ?-999 ?-999 ? O ACT A 140 mMETA 33 8.16 39.27 9.98 7.20 39.48 10.18 8.50 37.26 8.51 8.94 36.13 8.30 8.69 37.90 9.87 8.06 36.97 10.91 2 0 9.24-999 ?-999 ?-999 ? O ACT A 140 mALA~A 34 7.93 38.02 7.56 7.83 38.99 7.81 8.58 36.80 5.49 8.35 35.83 4.81 7.48 37.46 6.28 6.81 38.54 5.44 2 0 12.15-999 ?-999 ?-999 ? O ACT A 140 mASP.A 35 9.79 37.36 5.55 9.85 38.14 6.17 11.98 36.10 5.61 13.05 35.78 5.13 10.93 36.86 4.77 11.58 38.02 4.03 2 0 12.64-999 ?-999 ?-999 ? O ACT A 140 mILE^A 36 11.65 35.81 6.85 10.76 36.17 7.13 12.55 33.58 7.32 11.48 32.94 7.23 12.52 35.06 7.74 12.09 35.18 9.20 3 0 11.90-999 ?-999 ?-999 ? O ACT A 140 mALA^A 37 13.74 33.07 7.02 14.49 33.73 7.10 13.96 30.75 7.85 14.34 31.14 8.94 13.95 31.67 6.62 15.28 31.52 5.84 2 0 15.15-999 ?-999 ?-999 ? CH3 ACT A 140 mPRO^A 38 13.54 29.49 7.67 13.14 29.28 6.77 15.16 28.34 9.27 15.39 27.97 10.43 13.71 28.54 8.80 13.12 27.24 8.24 3 0 17.08-999 ?-999 ?-999 ? CH3 ACT A 140 mALA^A 39 16.13 28.63 8.41 15.78 28.84 7.50 18.03 29.82 9.61 19.21 29.96 9.90 17.58 28.63 8.78 18.42 28.54 7.56 2 0 17.15-999 ?-999 ?-999 ? CH3 ACT A 140 mILE^A 40 17.11 30.71 9.91 16.19 30.43 9.63 18.28 31.73 11.85 17.98 30.85 12.65 17.43 31.97 10.60 16.11 32.75 10.98 3 0 13.43-999 ?-999 ?-999 ? CH3 ACT A 140 mGLU^A 41 19.30 32.58 12.05 19.56 33.09 11.23 19.86 34.20 13.68 20.43 35.02 12.97 19.97 32.73 13.35 21.42 32.28 13.27 2 0 12.31-999 ?-999 ?-999 ? OXT ACT A 141 mTRP^A 42 19.03 34.51 14.68 18.66 33.70 15.14 19.26 36.08 16.45 18.73 35.50 17.42 18.69 35.88 15.06 17.18 36.07 15.10 3 0 8.53-999 ?-999 ?-999 ? OXT ACT A 141 mTHR^A 43 20.32 36.87 16.56 20.59 37.30 15.70 20.76 38.42 18.48 21.11 39.48 17.93 21.02 37.07 17.83 22.51 36.86 17.65 2 0 7.76-999 ?-999 ?-999 ? OXT ACT A 141 mGLU^A 44 20.15 38.37 19.67 19.78 37.47 19.91 21.33 39.58 21.36 21.83 38.53 21.78 20.04 39.54 20.54 18.83 39.39 21.45 2 0 -5.61-999 ?-999 ?-999 ? OXT ACT A 141s mMETA 45 21.89 40.78 21.58 21.32 41.55 21.30 23.26 40.34 23.57 22.28 40.38 24.28 23.23 40.94 22.17 23.63 42.41 22.20 2 0 8.00-999 ?-999 ?-999 ? OXT ACT A 141 mALA.A 46 24.41 39.77 23.94 25.14 39.83 23.25 24.10 39.89 26.42 23.45 39.35 27.32 24.59 39.11 25.22 26.07 38.72 25.40 2 0 11.34-999 ?-999 ?-999 ? OXT ACT A 141 mGLY.A 47 24.42 41.19 26.45 24.92 41.51 25.64 22.61 42.62 27.57 22.17 43.31 28.51 24.04 42.04 27.59-999.99-999.99-999.99 1 0 10.09-999 ?-999 ?-999 ? OXT ACT B 141 mPHE.A 48 21.90 42.34 26.47 22.40 41.78 25.81 19.53 41.87 26.98 19.81 40.69 27.06 20.53 42.80 26.26 20.24 42.86 24.75 3 0 8.79-999 ?-999 ?-999 ? OXT ACT A 141 mPRO.A 49 18.44 42.41 27.51 18.28 43.38 27.34 17.07 40.27 27.52 16.95 39.18 28.11 17.58 41.48 28.30 16.40 42.35 28.77 3 0 10.14-999 ?-999 ?-999 ? OXT ACT A 141 mCYH.A 50 16.80 40.46 26.24 16.93 41.40 25.93 17.50 38.53 24.73 17.29 37.82 23.76 16.34 39.35 25.37 15.42 39.89 24.27 2 0 8.02-999 ?-999 ?-999 ? CH3 ACT A 141 mALA.A 51 18.71 38.68 25.26 18.74 39.35 26.00 19.63 36.51 24.40 18.95 35.76 25.09 19.90 37.94 24.83 20.96 37.90 25.93 2 0 9.07-999 ?-999 ?-999 ? OXT ACT A 141 mGLY^A 52 20.21 36.12 23.28 20.63 36.86 22.76 20.21 34.67 21.35 20.10 35.69 20.70 20.22 34.72 22.87-999.99-999.99-999.99 1 0 10.44-999 ?-999 ?-999 ? OXT ACT A 141 mTHR^A 53 20.28 33.45 20.82 20.43 32.73 21.50 18.92 32.37 19.12 18.78 31.27 19.67 20.15 33.19 19.37 21.39 32.51 18.81 2 0 10.89-999 ?-999 ?-999 ? OXT ACT A 141 mTYR^A 54 17.99 32.96 18.38 18.29 33.84 18.03 16.66 31.87 16.65 17.24 32.44 15.73 16.68 32.41 18.07 15.59 33.51 18.31 3 0 11.04-999 ?-999 ?-999 ? CH3 ACT A 141 mARG.A 55 16.01 30.72 16.50 15.43 30.45 17.27 14.85 29.58 14.58 14.79 28.59 13.80 16.15 29.93 15.29 16.98 28.66 15.60 2 0 13.79-999 ?-999 ?-999 ? CH3 ACT A 141 mSER~A 56 13.83 30.39 14.82 13.99 31.03 15.56 11.88 31.69 14.26 12.13 32.41 15.23 12.60 30.35 14.07 11.66 29.22 14.52 2 0 13.71-999 ?-999 ?-999 ? CH3 ACT A 141 mALA~A 57 11.01 32.01 13.31 10.98 31.37 12.54 9.31 33.19 14.69 9.23 34.19 15.43 10.15 33.20 13.43 9.26 33.34 12.19 2 0 11.98-999 ?-999 ?-999 ? CH3 ACT A 141 mASP~A 58 8.76 32.02 15.01 8.91 31.31 14.33 8.83 32.18 17.52 8.34 32.89 18.41 8.00 31.84 16.26 7.43 30.42 16.36 2 0 13.17-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU~A 59 10.08 31.69 17.60 10.36 31.14 16.81 11.27 33.47 18.83 11.36 34.03 19.91 10.94 31.98 18.76 12.22 31.14 18.69 2 0 11.68-999 ?-999 ?-999 ? CH3 ACT A 141 mILE~A 60 11.44 34.11 17.67 11.36 33.52 16.86 10.50 36.36 18.12 10.63 37.25 18.94 11.70 35.56 17.64 12.19 36.05 16.25 3 0 8.09-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL~A 61 9.33 36.01 17.62 9.38 35.25 16.97 7.85 36.56 19.50 7.62 37.55 20.20 8.11 36.73 18.01 6.90 36.26 17.17 3 0 8.94-999 ?-999 ?-999 ? CH3 ACT A 141 mARG~A 62 7.93 35.32 19.97 8.21 34.65 19.29 8.68 35.52 22.35 8.35 36.12 23.38 7.61 35.02 21.38 7.36 33.56 21.62 2 0 10.88-999 ?-999 ?-999 ? CH3 ACT A 141 mASN~A 63 9.94 35.25 22.06 10.10 34.93 21.12 11.65 36.76 22.95 12.39 37.17 23.86 10.98 35.42 23.07 12.03 34.28 23.01 2 0 9.51-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL~A 64 11.40 37.48 21.87 10.81 37.03 21.19 10.83 39.83 21.66 10.66 40.63 22.58 11.97 38.79 21.69 12.88 38.89 20.45 3 0 5.82-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE~A 65 10.04 39.84 20.60 10.15 39.07 19.97 7.97 40.90 21.51 7.62 41.95 22.05 9.08 40.95 20.43 8.53 40.99 18.99 3 0 5.93-999 ?-999 ?-999 ? CH3 ACT A 141s mARG~A 66 7.42 39.74 21.79 7.75 38.96 21.26 6.92 40.11 24.19 6.24 40.88 24.93 6.39 39.66 22.84 5.78 38.27 22.92 2 0 9.60-999 ?-999 ?-999 ? CH3 ACT A 141 mARG~A 67 8.15 39.67 24.52 8.61 39.13 23.82 9.00 41.46 25.90 8.67 42.04 26.95 8.75 39.96 25.78 10.04 39.13 26.01 2 0 9.59-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU~A 68 9.49 42.08 24.82 9.71 41.49 24.04 8.35 44.24 25.12 8.32 45.17 25.95 9.68 43.53 24.83 10.27 44.01 23.51 3 0 7.72-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY~A 69 7.28 43.78 24.47 7.46 43.02 23.86 5.43 44.24 26.10 4.74 45.13 26.63 5.96 44.40 24.68-999.99-999.99-999.99 1 0 10.36-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU~A 70 5.73 43.10 26.71 6.27 42.47 26.15 6.07 43.64 29.09 5.50 44.09 30.08 5.32 42.81 28.06 5.47 41.32 28.38 2 0 13.01-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU~A 71 7.36 43.84 28.87 7.65 43.56 27.95 8.55 45.92 29.77 9.06 46.53 30.73 8.25 44.41 29.89 9.58 43.60 29.96 2 0 12.83-999 ?-999 ?-999 ? CH3 ACT A 141 mTRP^A 72 8.19 46.47 28.61 7.70 45.84 28.01 7.24 48.53 27.72 6.44 47.92 27.03 8.50 47.87 28.26 9.60 47.96 27.18 3 0 12.17-999 ?-999 ?-999 ? CH3 ACT A 141 mASP^A 73 7.09 49.81 28.04 7.74 50.12 28.74 6.74 51.52 26.33 7.76 52.15 26.53 6.10 50.69 27.44 5.53 51.60 28.52 2 0 14.09-999 ?-999 ?-999 ? O ACT A 141 mGLY^A 74 6.16 51.47 25.14 5.38 50.84 25.06 8.02 51.94 23.54 8.73 52.82 23.03 6.64 52.29 24.06-999.99-999.99-999.99 1 0 12.59-999 ?-999 ?-999 ? O ACT A 141 mTYR^A 75 8.39 50.66 23.62 7.73 50.05 24.07 9.67 50.54 21.58 8.79 50.09 20.81 9.67 50.22 23.06 9.95 48.73 23.25 3 0 8.92-999 ?-999 ?-999 ? O ACT A 141 mTHR^A 76 10.65 51.33 21.17 11.34 51.52 21.86 12.07 51.74 19.19 13.09 51.99 19.82 10.70 51.88 19.83 10.34 53.39 19.91 2 0 7.74-999 ?-999 ?-999 ? OXT ACT A 140 mPHE^A 77 12.10 51.42 17.88 11.23 51.11 17.52 13.07 52.56 15.97 12.02 52.49 15.29 13.33 51.54 17.08 13.77 50.18 16.46 3 0 5.35-999 ?-999 ?-999 ? OXT ACT A 140 mLYS^A 78 13.98 53.49 15.81 14.70 53.46 16.51 15.19 54.28 13.86 16.31 54.41 14.35 13.95 54.45 14.73 13.90 55.85 15.31 2 0 7.89-999 ?-999 ?-999 ? OXT ACT A 140 mLEU^A 79 14.98 53.97 12.59 14.01 53.91 12.35 16.60 55.06 11.16 15.83 55.90 10.66 16.04 53.72 11.65 15.48 52.97 10.43 3 0 8.26-999 ?-999 ?-999 ? OXT ACT A 140 mASP^A 80 17.91 55.27 11.22 18.43 54.57 11.71 19.54 56.29 9.52 19.98 57.28 8.92 18.47 56.48 10.59 18.95 57.50 11.62 2 0 11.86-999 ?-999 ?-999 ? OXT ACT A 140 mALA^A 81 19.98 55.06 9.32 19.71 54.41 10.04 20.60 53.24 7.78 20.38 52.41 8.62 20.79 54.70 8.14 22.28 55.04 8.39 2 0 12.80-999 ?-999 ?-999 ? OXT ACT A 140 mLEU^A 82 20.75 52.94 6.51 20.89 53.73 5.92 21.80 51.40 4.99 21.80 52.06 3.94 20.71 51.56 6.03 19.33 51.21 5.44 3 0 12.26-999 ?-999 ?-999 ? CH3 ACT A 140 mHIS^A 83 22.76 50.52 5.29 22.56 49.96 6.09 23.90 49.11 3.68 23.69 48.01 4.24 23.97 50.39 4.51 25.17 50.38 5.42 3 0 14.52-999 ?-999 ?-999 ? CH3 ACT A 140 mASP^A 84 24.15 49.22 2.37 24.45 50.12 2.07 25.34 47.46 1.21 26.17 48.03 0.48 23.99 48.13 1.46 23.48 48.69 0.13 2 0 16.12-999 ?-999 ?-999 ? CH3 ACT A 140 mALA^A 85 25.58 46.30 1.83 24.87 46.03 2.48 26.48 44.23 0.77 27.08 43.19 0.98 26.78 45.50 1.57 27.58 45.20 2.86 2 0 17.41-999 ?-999 ?-999 ? CH3 ACT A 140 mGLY.A 86 25.58 44.33 -0.20 25.15 45.23 -0.26 24.31 42.26 -0.38 23.15 42.63 -0.09 25.26 43.21 -1.07-999.99-999.99-999.99 1 0 18.59-999 ?-999 ?-999 ? CH3 ACT A 140 mASP.A 87 24.79 41.07 -0.07 25.73 40.89 -0.37 23.86 40.44 2.15 23.01 39.89 2.84 23.96 40.11 0.67 24.47 38.70 0.49 2 0 16.99-999 ?-999 ?-999 ? CH3 ACT A 140 mTHR^A 88 24.73 41.33 2.62 25.39 41.62 1.93 24.21 43.26 4.01 24.57 44.01 3.12 24.71 41.85 4.01 26.10 41.71 4.69 2 0 14.47-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL^A 89 23.33 43.58 4.96 23.10 42.82 5.58 22.88 45.32 6.51 22.66 44.51 7.39 22.77 44.90 5.08 21.25 44.89 4.67 3 0 12.11-999 ?-999 ?-999 ? CH3 ACT A 140 mILE^A 90 23.25 46.59 6.74 23.36 47.16 5.93 22.55 48.22 8.41 22.65 49.24 7.75 23.46 47.06 8.12 24.92 47.46 8.40 3 0 10.79-999 ?-999 ?-999 ? CH3 ACT A 140 mGLY^A 91 21.65 48.06 9.38 21.66 47.15 9.79 21.34 49.79 11.03 21.99 49.12 11.86 20.75 49.11 9.80-999.99-999.99-999.99 1 0 8.59-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL^A 92 21.22 51.12 11.10 20.79 51.55 10.30 20.55 52.79 12.71 19.82 53.37 11.90 21.67 51.88 12.25 22.92 52.72 11.91 3 0 9.92-999 ?-999 ?-999 ? OXT ACT A 140 mGLY^A 93 20.39 52.92 14.01 21.04 52.39 14.55 19.40 53.96 16.06 20.43 53.86 16.68 19.34 53.77 14.57-999.99-999.99-999.99 1 0 9.11-999 ?-999 ?-999 ? OXT ACT A 140 mARG^A 94 18.24 54.18 16.63 17.46 54.13 16.00 16.98 53.65 18.60 15.87 53.57 18.02 18.10 54.47 18.04 17.83 55.96 18.29 2 0 9.46-999 ?-999 ?-999 ? OXT ACT A 140 mTYR^A 95 17.22 53.10 19.78 18.18 53.11 20.08 15.72 53.50 21.67 16.50 54.29 22.17 16.17 52.54 20.57 16.67 51.32 21.34 3 0 -7.65-999 ?-999 ?-999 ? O ACT A 141s mSER^A 96 14.45 53.39 22.09 13.87 52.81 21.51 12.85 53.24 23.90 12.25 52.44 23.23 13.97 54.07 23.29 13.45 55.49 23.00 2 0 10.20-999 ?-999 ?-999 ? O ACT A 141 mGLY^A 97 12.56 53.48 25.17 13.11 54.19 25.61 11.49 53.03 27.30 12.44 53.62 27.81 11.50 52.74 25.82-999.99-999.99-999.99 1 0 11.28-999 ?-999 ?-999 ? O ACT A 141 mTHR^A 98 10.39 52.66 27.96 9.69 52.26 27.37 9.99 51.45 30.05 9.10 50.71 29.62 10.21 52.83 29.42 9.03 53.76 29.81 2 0 14.38-999 ?-999 ?-999 ? O ACT A 141 mTYR^A 99 10.82 51.12 31.01 11.47 51.84 31.27 9.62 49.81 32.61 9.55 50.67 33.49 10.76 49.81 31.63 12.04 49.48 32.38 3 0 14.79-999 ?-999 ?-999 ? O ACT A 141 mARG.A 100 8.68 48.88 32.43 8.90 48.17 31.76 7.67 48.81 34.71 7.05 49.54 35.50 7.43 48.94 33.19 6.45 47.91 32.67 2 0 17.09-999 ?-999 ?-999 ? CH3 ACT A 141 mARG.A 101 8.59 47.93 35.13 9.08 47.46 34.41 9.27 48.98 37.33 8.83 49.22 38.46 8.81 47.71 36.57 9.79 46.55 36.82 2 0 17.02-999 ?-999 ?-999 ? OXT ACT B 141 mTHR.A 102 10.13 49.78 36.71 10.30 49.52 35.76 10.25 52.31 36.92 10.55 53.33 37.56 10.76 50.94 37.36 12.25 50.94 37.01 2 0 15.62-999 ?-999 ?-999 ? OXT ACT B 141 mGLY.A 103 9.56 52.34 35.79 9.37 51.43 35.43 10.20 54.39 34.58 9.95 55.53 34.22 9.09 53.53 35.14-999.99-999.99-999.99 1 0 18.03-999 ?-999 ?-999 ? OXT ACT B 141 mLYS.A 104 11.41 53.83 34.44 11.44 52.87 34.72 12.69 54.38 32.40 12.46 53.27 31.90 12.57 54.58 33.92 13.89 54.12 34.56 2 0 15.50-999 ?-999 ?-999 ? OXT ACT B 141 mSER^A 105 13.06 55.45 31.70 13.24 56.25 32.27 14.66 55.54 29.83 15.48 56.08 30.58 13.20 55.44 30.24 12.44 56.62 29.62 2 0 15.81-999 ?-999 ?-999 ? O ACT A 141 mPHE^A 106 14.97 55.03 28.65 14.21 54.57 28.19 16.18 55.52 26.61 15.12 55.41 26.00 16.31 55.14 28.08 17.06 53.80 28.18 3 0 13.91-999 ?-999 ?-999 ? O ACT A 141 mGLU^A 107 17.30 55.97 26.05 18.01 56.24 26.70 18.90 55.69 24.33 19.78 56.10 25.04 17.46 56.06 24.63 17.15 57.48 24.17 2 0 12.67-999 ?-999 ?-999 ? O ACT A 141 mCYH^A 108 19.14 54.95 23.29 18.33 54.63 22.80 20.67 54.27 21.46 19.70 54.10 20.74 20.51 54.65 22.91 21.07 53.52 23.78 2 0 11.64-999 ?-999 ?-999 ? O ACT A 141 mARG^A 109 21.91 54.10 21.04 22.61 54.24 21.73 22.19 52.21 19.50 22.37 51.42 20.46 22.20 53.73 19.68 23.56 54.29 19.21 2 0 10.96-999 ?-999 ?-999 ? O ACT A 141 mVAL^A 110 22.02 51.81 18.25 21.89 52.56 17.59 22.38 50.26 16.40 22.02 51.09 15.55 22.03 50.42 17.86 20.65 49.70 18.14 3 0 8.43-999 ?-999 ?-999 ? O ACT A 141 mALA^A 111 23.11 49.18 16.12 23.48 48.72 16.92 22.83 47.26 14.67 22.95 46.48 15.63 23.34 48.71 14.77 24.84 48.78 14.40 2 0 9.26-999 ?-999 ?-999 ? OXT ACT A 141 mHIS^A 112 22.26 46.92 13.52 22.15 47.68 12.89 22.50 45.10 11.94 22.49 45.79 10.91 21.82 45.57 13.20 20.31 45.57 12.88 3 0 6.96-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL^A 113 23.08 43.90 11.99 23.03 43.46 12.89 22.84 42.16 10.36 22.49 41.28 11.15 23.73 43.31 10.81 25.17 42.81 11.11 3 0 9.50-999 ?-999 ?-999 ? CH3 ACT A 140 mTRP^A 114 22.44 42.23 9.10 22.84 43.03 8.64 22.26 40.58 7.29 23.07 41.18 6.61 21.55 41.29 8.41 20.38 42.02 7.76 3 0 9.46-999 ?-999 ?-999 ? CH3 ACT A 140 mARG^A 115 21.91 39.31 7.07 21.39 38.90 7.81 21.05 37.92 5.19 20.25 37.32 5.90 22.27 38.61 5.81 23.34 37.57 6.06 2 0 12.74-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL^A 116 21.00 38.00 3.86 21.77 38.49 3.46 20.58 36.41 2.13 21.69 36.61 1.60 19.94 37.44 3.05 19.24 38.56 2.27 3 0 14.30-999 ?-999 ?-999 ? CH3 ACT A 140 mASP^A 117 19.87 35.31 1.93 19.01 35.31 2.46 19.08 33.75 0.25 18.09 33.32 0.82 20.27 34.22 1.05 20.75 33.07 1.91 2 0 17.71-999 ?-999 ?-999 ? CH3 ACT A 140 mALA.A 118 19.18 33.91 -1.07 20.03 34.36 -1.36 16.75 34.07 -1.59 15.75 33.38 -1.56 18.13 33.48 -1.99 18.12 31.95 -2.06 2 0 20.05-999 ?-999 ?-999 ? CH3 ACT A 140 mGLY.A 119 16.77 35.35 -1.23 17.68 35.74 -1.11 14.96 36.05 0.34 13.91 36.65 0.57 15.56 36.12 -1.04-999.99-999.99-999.99 1 0 17.62-999 ?-999 ?-999 ? CH3 ACT A 140 mLYS^A 120 15.61 35.32 1.24 16.42 34.85 0.88 16.21 35.65 3.63 17.41 35.48 3.42 15.17 35.22 2.64 14.79 33.78 2.96 2 0 15.05-999 ?-999 ?-999 ? CH3 ACT A 140 mILE^A 121 15.74 36.24 4.71 14.75 36.37 4.73 17.08 35.42 6.57 16.25 34.68 7.13 16.64 36.65 5.77 15.96 37.66 6.71 3 0 11.85-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL^A 122 18.40 35.25 6.65 18.93 35.97 6.21 19.84 34.45 8.56 20.23 33.56 9.32 18.99 34.10 7.34 19.80 33.19 6.37 3 0 13.28-999 ?-999 ?-999 ? CH3 ACT A 140 mHIS^A 123 20.15 35.71 8.74 19.75 36.31 8.05 20.59 37.54 10.30 20.34 38.41 9.47 21.00 36.16 9.85 22.45 36.20 9.40 3 0 11.31-999 ?-999 ?-999 ? CH3 ACT A 140 mPHE^A 124 20.55 37.73 11.62 20.64 36.87 12.13 21.25 39.04 13.51 21.32 38.04 14.23 20.38 39.05 12.27 18.94 39.27 12.67 3 0 8.02-999 ?-999 ?-999 ? CH3 ACT A 140s mGLU^A 125 21.92 40.17 13.73 21.86 40.84 12.99 22.55 41.80 15.43 22.77 42.71 14.66 22.66 40.38 14.98 24.13 39.92 14.88 2 0 7.57-999 ?-999 ?-999 ? OXT ACT A 141 mGLN^A 126 22.25 41.96 16.72 22.16 41.10 17.21 23.34 43.69 18.07 23.99 42.91 18.76 22.06 43.22 17.36 20.95 43.03 18.41 2 0 -5.52-999 ?-999 ?-999 ? OXT ACT A 141s mPHE^A 127 23.65 44.98 17.93 23.07 45.47 17.28 24.24 46.92 19.26 23.99 47.88 18.52 24.75 45.61 18.66 25.93 45.91 17.72 3 0 8.39-999 ?-999 ?-999 ? OXT ACT A 141 mTHR^A 128 23.99 46.93 20.57 24.27 46.10 21.04 23.99 48.37 22.57 24.80 47.58 23.08 23.36 48.07 21.22 21.83 47.89 21.33 2 0 8.63-999 ?-999 ?-999 ? OXT ACT A 141 mASP~A 129 23.60 49.52 23.14 22.86 49.98 22.64 23.53 49.37 25.56 22.61 49.89 26.24 24.20 50.05 24.39 24.04 51.57 24.40 2 0 11.69-999 ?-999 ?-999 ? OXT ACT A 141 mTHR~A 130 23.96 48.13 25.80 24.72 47.83 25.23 23.41 47.90 28.23 22.54 47.65 29.04 23.33 47.31 26.82 23.93 45.92 26.77 2 0 9.79-999 ?-999 ?-999 ? OXT ACT B 141 mLEU~A 131 24.44 48.70 28.50 25.12 48.75 27.77 23.38 50.44 29.96 22.75 50.48 31.03 24.52 49.42 29.80 25.85 50.13 29.98 3 0 6.90-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU~A 132 23.16 51.25 28.93 23.79 51.15 28.16 20.70 51.54 29.15 19.85 52.05 29.89 22.06 52.21 28.98 22.06 53.17 27.82 3 0 9.53-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL~A 133 20.48 50.42 28.46 21.22 50.15 27.84 19.11 49.12 30.10 18.07 49.26 30.79 19.22 49.67 28.65 19.16 48.54 27.63 3 0 10.47-999 ?-999 ?-999 ? OXT ACT B 141 mALA~A 134 20.20 48.54 30.58 20.95 48.53 29.92 20.01 49.01 33.03 19.37 48.73 34.06 20.28 47.97 31.94 21.66 47.34 32.16 2 0 7.11-999 ?-999 ?-999 ? OXT ACT B 141 mGLN~A 135 20.46 50.24 32.79 20.95 50.32 31.92 18.77 51.65 33.98 18.36 51.96 35.10 20.26 51.37 33.74 20.97 52.62 33.21 2 0 7.58-999 ?-999 ?-999 ? OXT ACT B 141 mALA~A 136 17.97 51.57 32.92 18.47 51.35 32.08 15.82 50.69 33.82 14.72 50.88 34.32 16.50 51.78 32.98 15.93 51.79 31.54 2 0 11.03-999 ?-999 ?-999 ? OXT ACT B 141 mMETA 137 16.49 49.55 33.97 17.42 49.59 33.60 16.40 48.25 36.04 16.07 47.28 36.72 15.93 48.37 34.61 16.36 47.12 33.87 2 0 10.13-999 ?-999 ?-999 ? OXT ACT B 141 mGLN.A 138 17.17 49.22 36.50 17.41 49.93 35.84 16.63 49.96 38.78 16.30 51.10 38.46 17.60 49.18 37.90 19.01 49.74 38.05 2 0 8.68-999 ?-999 ?-999 ? OXT ACT B 141 mPRO.A 139 16.18 49.34 39.88 16.49 48.39 39.99 15.89 51.33 41.36 15.11 52.17 41.80 15.32 50.00 40.84 15.23 48.99 41.99 3 0 11.85-999 ?-999 ?-999 ? OXT ACT B 141 mMETB 9 45.27 56.36 -3.18 45.74 55.78 -2.51 43.47 56.42 -4.88 42.31 56.86 -5.00 44.56 57.23 -4.18 45.55 57.79 -5.21 2 0 17.46-999 ?-999 ?-999 ? O ACT B 142 mMETB 10 43.87 55.22 -5.31 44.85 55.08 -5.24 42.40 53.31 -4.73 41.40 52.62 -4.96 42.95 54.22 -5.83 43.66 53.36 -6.88 2 0 19.17-999 ?-999 ?-999 ? O ACT B 142 mARG.B 11 43.02 53.30 -3.54 43.81 53.91 -3.48 41.04 52.67 -2.22 40.57 53.82 -2.24 42.54 52.43 -2.46 43.27 52.66 -1.12 2 0 16.73-999 ?-999 ?-999 ? O ACT B 142 mTHR~B 12 40.30 51.60 -2.00 40.78 50.72 -2.05 38.74 52.02 -0.21 39.62 51.73 0.60 38.90 51.71 -1.70 38.13 50.45 -2.00 2 0 17.17-999 ?-999 ?-999 ? O1 GOL B 143 mPRO~B 13 37.58 52.58 0.16 36.99 52.92 -0.57 37.48 51.38 2.41 37.99 51.40 3.53 37.30 52.66 1.61 35.83 53.14 1.64 3 0 13.98-999 ?-999 ?-999 ? O1 GOL B 143 mTYR~B 14 37.04 50.25 1.85 36.57 50.35 0.97 38.74 48.73 2.83 39.12 48.30 3.92 37.25 48.96 2.50 36.71 47.83 1.58 3 0 13.24-999 ?-999 ?-999 ? O1 GOL B 143 mGLN~B 15 39.59 48.95 1.83 39.15 49.24 0.98 41.64 49.70 3.01 42.47 49.31 3.86 41.04 48.75 1.99 41.72 48.92 0.64 2 0 13.92-999 ?-999 ?-999 ? O1 GOL B 143 mILE~B 16 41.21 50.96 2.96 40.56 51.14 2.22 41.31 51.54 5.36 42.11 51.67 6.28 41.65 51.97 3.91 41.03 53.35 3.58 3 0 11.96-999 ?-999 ?-999 ? O1 GOL B 143 mVAL~B 17 40.09 51.06 5.56 39.50 51.03 4.75 40.39 49.33 7.28 40.87 49.20 8.39 39.67 50.61 6.89 38.13 50.45 6.94 3 0 8.66-999 ?-999 ?-999 ? O1 GOL B 143 mALA~B 18 40.53 48.38 6.34 40.03 48.53 5.49 42.78 47.58 7.02 43.34 46.97 7.94 41.36 47.20 6.59 41.40 46.29 5.35 2 0 9.97-999 ?-999 ?-999 ? C2 GOL B 143 mASP~B 19 43.38 48.57 6.34 42.84 48.92 5.57 44.75 49.56 8.18 45.69 49.31 8.95 44.73 49.05 6.73 45.17 50.19 5.84 2 0 10.06-999 ?-999 ?-999 ? O2 GOL B 143 mHIS~B 20 43.72 50.33 8.54 43.08 50.56 7.80 43.57 49.60 10.91 44.29 49.61 11.90 43.57 50.78 9.93 42.31 51.64 10.18 3 0 -6.61-999 ?-999 ?-999 ? O2 GOL B 143s mTYR~B 21 42.75 48.60 10.65 42.24 48.69 9.79 43.94 46.72 11.72 44.31 46.33 12.81 42.63 47.48 11.56 41.54 46.52 11.10 3 0 5.50-999 ?-999 ?-999 ? O2 GOL B 143 mALA~B 22 44.65 46.57 10.60 44.24 46.95 9.78 46.92 46.68 11.51 47.65 46.08 12.31 45.94 45.91 10.63 46.47 45.72 9.20 2 0 8.40-999 ?-999 ?-999 ? O2 GOL B 143 mALA~B 23 46.97 48.00 11.34 46.36 48.33 10.63 47.48 48.83 13.58 48.35 48.83 14.45 47.85 48.88 12.13 47.78 50.31 11.60 2 0 7.47-999 ?-999 ?-999 ? O ACT B 142 mSER~B 24 46.18 48.80 13.85 45.59 48.77 13.04 46.10 47.53 15.96 46.50 47.56 17.14 45.71 48.81 15.24 44.19 48.99 15.26 2 0 -4.73-999 ?-999 ?-999 ? O2 GOL B 143s mASP~B 25 45.97 46.41 15.27 45.63 46.53 14.34 47.81 45.07 16.24 48.17 44.49 17.27 46.32 45.15 15.85 45.97 44.03 14.90 2 0 7.15-999 ?-999 ?-999 ? C3 GOL B 143 mARG~B 26 48.66 45.69 15.45 48.24 46.20 14.69 50.62 46.82 16.50 51.81 46.96 16.75 50.10 45.60 15.73 50.88 45.33 14.42 2 0 9.91-999 ?-999 ?-999 ? O ACT B 142 mHIS.B 27 49.69 47.68 16.94 48.77 47.43 16.65 50.92 49.82 17.11 51.86 50.30 17.74 49.95 48.84 17.74 50.37 48.44 19.15 3 0 8.93-999 ?-999 ?-999 ? O2 GOL B 143 mASP~B 28 50.60 50.17 15.86 49.82 49.67 15.49 50.46 52.44 14.99 49.76 52.62 14.01 51.31 51.18 15.11 51.59 50.58 13.73 2 0 -5.65-999 ?-999 ?-999 ? OXT ACT B 142s mPRO~B 29 50.50 53.32 16.00 51.16 53.13 16.72 49.77 55.43 14.82 48.79 56.03 14.40 49.58 54.48 15.98 49.88 55.20 17.30 3 0 6.94-999 ?-999 ?-999 ? OXT ACT B 142 mALA~B 30 50.99 55.58 14.29 51.72 55.08 14.75 50.38 55.88 11.94 49.64 56.63 11.29 51.19 56.41 13.11 52.67 56.49 12.72 2 0 4.79-999 ?-999 ?-999 ? OXT ACT B 142 mALA~B 31 50.49 54.58 11.68 51.13 54.09 12.27 48.19 53.95 10.92 47.37 54.18 10.04 49.70 53.97 10.59 50.20 52.54 10.26 2 0 4.50-999 ?-999 ?-999 ? O ACT B 142 mMETB 32 47.85 53.70 12.18 48.62 53.52 12.79 45.73 55.00 12.26 44.54 54.97 11.90 46.44 53.70 12.61 46.35 53.53 14.12 2 0 7.11-999 ?-999 ?-999 ? O2 GOL B 143 mMETB 33 46.43 56.13 12.40 47.39 55.98 12.66 46.17 58.11 10.86 45.69 59.21 10.57 45.85 57.45 12.22 46.29 58.41 13.36 2 0 9.36-999 ?-999 ?-999 ? O2 GOL B 143 mALA~B 34 46.89 57.41 10.01 47.02 56.46 10.30 46.36 58.53 7.82 46.60 59.55 7.11 47.45 57.98 8.74 48.29 56.97 8.00 2 0 8.48-999 ?-999 ?-999 ? O ACT B 142 mASP.B 35 45.19 57.86 7.78 45.11 57.10 8.43 42.96 58.96 7.54 41.90 59.17 6.94 44.13 58.23 6.85 43.60 57.02 6.08 2 0 11.68-999 ?-999 ?-999 ? O ACT B 142 mILE^B 36 43.17 59.37 8.80 44.06 59.13 9.18 42.03 61.52 8.98 43.02 62.26 8.91 42.15 60.10 9.53 42.48 60.10 11.04 3 0 11.19-999 ?-999 ?-999 ? O1 GOL B 143 mALA^B 37 40.81 61.91 8.64 40.10 61.22 8.78 40.68 64.31 9.17 40.41 64.07 10.36 40.57 63.26 8.08 39.21 63.34 7.45 2 0 14.20-999 ?-999 ?-999 ? O1 GOL B 143 mPRO^B 38 41.11 65.52 8.78 41.48 65.55 7.85 39.62 66.82 10.27 39.47 67.21 11.42 41.02 66.67 9.67 41.27 67.83 8.72 3 0 16.61-999 ?-999 ?-999 ? O1 GOL B 143 mALA^B 39 38.61 66.52 9.46 38.90 66.17 8.57 36.64 65.44 10.55 35.45 65.33 10.70 37.22 66.70 9.85 36.40 67.01 8.59 2 0 16.46-999 ?-999 ?-999 ? O1 GOL B 143 mILE^B 40 37.51 64.55 11.02 38.47 64.81 10.88 36.01 63.53 12.78 36.18 64.42 13.60 37.06 63.31 11.67 38.28 62.54 12.30 3 0 12.70-999 ?-999 ?-999 ? O1 GOL B 143 mGLU^B 41 34.98 62.68 12.81 34.85 62.18 11.96 34.18 61.02 14.37 33.72 60.16 13.64 34.11 62.50 13.97 32.68 62.95 13.64 2 0 12.18-999 ?-999 ?-999 ? O1 GOL B 143 mTRP^B 42 34.81 60.75 15.51 35.12 61.58 15.99 34.28 59.26 17.32 34.63 59.88 18.34 35.05 59.40 16.00 36.54 59.21 16.19 3 0 -8.54-999 ?-999 ?-999 ? OXT ACT B 140s mTHR^B 43 33.22 58.47 17.28 33.09 58.01 16.40 32.48 56.90 19.10 32.23 55.83 18.54 32.32 58.28 18.39 30.85 58.46 17.98 2 0 7.81-999 ?-999 ?-999 ? OXT ACT B 140 mGLU^B 44 32.89 56.96 20.35 33.20 57.88 20.62 31.50 55.82 21.90 30.93 56.88 22.20 32.91 55.82 21.26 33.98 55.99 22.33 2 0 -5.59-999 ?-999 ?-999 ? OXT ACT B 140s mMETB 45 30.91 54.62 22.01 31.49 53.84 21.78 29.27 55.13 23.84 30.10 55.06 24.71 29.53 54.51 22.46 29.11 53.04 22.46 2 0 8.00-999 ?-999 ?-999 ? OXT ACT B 140 mALA.B 46 28.05 55.67 24.05 27.40 55.51 23.31 28.01 55.61 26.49 28.54 56.17 27.47 27.71 56.42 25.23 26.24 56.82 25.16 2 0 11.37-999 ?-999 ?-999 ? OXT ACT B 140 mGLY.B 47 27.66 54.31 26.50 27.23 53.99 25.66 29.31 52.91 27.84 29.59 52.23 28.83 27.92 53.47 27.68-999.99-999.99-999.99 1 0 9.64-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE.B 48 30.19 53.19 26.87 29.81 53.78 26.15 32.44 53.62 27.74 32.18 54.83 27.76 31.58 52.68 26.87 32.10 52.60 25.44 3 0 8.73-999 ?-999 ?-999 ? OXT ACT B 140 mPRO.B 49 33.47 53.10 28.47 33.66 52.13 28.36 34.84 55.24 28.64 34.87 56.34 29.19 34.23 54.03 29.34 35.35 53.15 29.93 3 0 10.09-999 ?-999 ?-999 ? OXT ACT B 140 mCYH.B 50 35.31 55.02 27.41 35.27 54.06 27.12 34.79 56.93 25.78 35.17 57.63 24.82 35.85 56.08 26.56 36.87 55.49 25.61 2 0 8.02-999 ?-999 ?-999 ? OXT ACT B 140 mALA.B 51 33.51 56.79 26.15 33.39 56.16 26.92 32.72 58.87 25.10 33.29 59.66 25.86 32.39 57.46 25.53 31.18 57.51 26.47 2 0 9.05-999 ?-999 ?-999 ? OXT ACT B 140 mGLY^B 52 32.26 59.24 23.92 31.84 58.51 23.39 32.60 60.69 21.97 32.82 59.67 21.31 32.37 60.61 23.47-999.99-999.99-999.99 1 0 10.37-999 ?-999 ?-999 ? OXT ACT B 140 mTHR^B 53 32.57 61.91 21.42 32.30 62.62 22.06 34.18 63.00 19.94 34.25 64.08 20.53 32.92 62.16 20.00 31.79 62.80 19.19 2 0 10.91-999 ?-999 ?-999 ? OXT ACT B 140 mTYR^B 54 35.19 62.43 19.27 34.92 61.58 18.82 36.80 63.49 17.81 36.40 62.87 16.83 36.54 62.99 19.19 37.55 61.92 19.61 3 0 11.11-999 ?-999 ?-999 ? OXT ACT B 140 mARG.B 55 37.50 64.61 17.72 38.02 64.85 18.55 38.88 65.68 15.93 39.07 66.58 15.10 37.48 65.42 16.49 36.69 66.71 16.72 2 0 13.82-999 ?-999 ?-999 ? CH3 ACT B 140 mSER~B 56 39.87 64.89 16.35 39.61 64.28 17.10 41.87 63.63 16.07 41.50 62.95 17.05 41.19 64.92 15.75 42.08 66.08 16.31 2 0 13.68-999 ?-999 ?-999 ? CH3 ACT B 140 mALA~B 57 42.87 63.29 15.26 42.97 63.88 14.46 44.34 62.23 16.96 44.33 61.26 17.71 43.72 62.14 15.55 44.83 61.97 14.48 2 0 11.98-999 ?-999 ?-999 ? CH3 ACT B 140 mASP~B 58 44.82 63.42 17.35 44.75 64.14 16.65 44.43 63.26 19.79 44.81 62.60 20.76 45.40 63.62 18.69 45.87 65.08 18.92 2 0 13.22-999 ?-999 ?-999 ? CH3 ACT B 140 mGLU~B 59 43.18 63.68 19.66 42.99 64.19 18.82 41.77 61.92 20.72 41.38 61.37 21.75 42.18 63.39 20.70 40.96 64.30 20.54 2 0 11.68-999 ?-999 ?-999 ? CH3 ACT B 140 mILE~B 60 41.82 61.27 19.57 42.06 61.83 18.78 42.65 59.08 20.22 42.43 58.19 21.03 41.53 59.84 19.53 41.33 59.38 18.08 3 0 8.11-999 ?-999 ?-999 ? CH3 ACT B 140 mVAL~B 61 43.90 59.44 19.91 43.98 60.22 19.29 45.03 58.91 22.01 45.12 57.97 22.79 45.03 58.69 20.51 46.37 59.13 19.88 3 0 8.91-999 ?-999 ?-999 ? CH3 ACT B 140 mARG~B 62 44.94 60.16 22.44 44.82 60.84 21.71 43.81 59.97 24.67 43.96 59.40 25.72 45.02 60.46 23.88 45.21 61.95 24.13 2 0 10.90-999 ?-999 ?-999 ? CH3 ACT B 140 mASN~B 63 42.61 60.26 24.19 42.61 60.62 23.26 40.74 58.68 24.80 39.84 58.29 25.55 41.40 60.03 25.01 40.39 61.16 24.78 2 0 9.53-999 ?-999 ?-999 ? CH3 ACT B 140 mVAL~B 64 41.15 57.95 23.76 41.83 58.41 23.18 41.76 55.57 23.70 41.79 54.86 24.68 40.64 56.60 23.52 39.95 56.46 22.15 3 0 5.78-999 ?-999 ?-999 ? CH3 ACT B 140 mPHE~B 65 42.71 55.52 22.76 42.70 56.26 22.09 44.62 54.46 23.96 44.87 53.45 24.57 43.67 54.42 22.78 44.43 54.37 21.47 3 0 5.82-999 ?-999 ?-999 ? CH3 ACT B 140s mARG~B 66 45.14 55.64 24.28 44.89 56.40 23.69 45.29 55.30 26.73 45.85 54.59 27.55 46.03 55.75 25.46 46.57 57.17 25.61 2 0 9.51-999 ?-999 ?-999 ? CH3 ACT B 140 mARG~B 67 44.05 55.76 26.92 43.70 56.34 26.18 43.03 53.93 28.18 43.12 53.33 29.27 43.28 55.44 28.11 41.97 56.23 28.12 2 0 9.59-999 ?-999 ?-999 ? CH3 ACT B 140 mLEU~B 68 42.74 53.31 27.04 42.69 53.90 26.24 43.79 51.14 27.55 43.67 50.21 28.36 42.54 51.86 27.02 42.11 51.33 25.64 3 0 7.72-999 ?-999 ?-999 ? CH3 ACT B 140 mGLY~B 69 44.97 51.58 27.07 44.88 52.33 26.42 46.53 51.19 28.94 47.12 50.31 29.60 46.26 50.99 27.48-999.99-999.99-999.99 1 0 10.39-999 ?-999 ?-999 ? CH3 ACT B 140 mGLU~B 70 46.12 52.33 29.48 45.65 52.93 28.83 45.42 51.85 31.83 45.81 51.51 32.95 46.36 52.63 30.90 46.18 54.11 31.19 2 0 13.02-999 ?-999 ?-999 ? CH3 ACT B 140 mGLU~B 71 44.18 51.60 31.40 44.03 51.78 30.43 42.88 49.59 32.20 42.26 48.99 33.07 43.15 51.10 32.33 41.86 51.92 32.15 2 0 12.88-999 ?-999 ?-999 ? CH3 ACT B 140 mTRP^B 72 43.38 48.99 31.13 43.93 49.63 30.58 44.50 46.92 30.45 45.40 47.56 29.85 43.17 47.58 30.78 42.28 47.46 29.54 3 0 12.29-999 ?-999 ?-999 ? CH3 ACT B 140 mASP^B 73 44.62 45.66 30.87 43.92 45.38 31.52 45.18 43.94 29.25 44.12 43.30 29.31 45.67 44.75 30.45 46.01 43.79 31.58 2 0 13.75-999 ?-999 ?-999 ? O3 GOL B 143 mGLY^B 74 45.90 44.01 28.13 46.64 44.69 28.13 44.31 43.45 26.29 43.65 42.53 25.76 45.62 43.15 27.01-999.99-999.99-999.99 1 0 11.58-999 ?-999 ?-999 ? O3 GOL B 143 mTYR^B 75 43.93 44.72 26.28 44.53 45.33 26.81 42.93 44.85 24.07 43.87 45.32 23.44 42.75 45.16 25.56 42.43 46.67 25.74 3 0 8.35-999 ?-999 ?-999 ? O3 GOL B 143 mTHR^B 76 42.02 44.04 23.53 41.23 43.86 24.12 40.90 43.58 21.36 39.82 43.35 21.90 42.19 43.49 22.17 42.57 41.99 22.30 2 0 6.79-999 ?-999 ?-999 ? O3 GOL B 143 mPHE^B 77 41.04 43.86 20.07 41.96 44.18 19.82 40.37 42.66 18.10 41.48 42.71 17.58 39.96 43.72 19.10 39.67 45.02 18.35 3 0 -5.10-999 ?-999 ?-999 ? C3 GOL B 143s mLYS^B 78 39.47 41.72 17.90 38.66 41.80 18.47 38.60 40.84 15.84 37.42 40.71 16.08 39.66 40.67 16.91 39.59 39.27 17.56 2 0 7.79-999 ?-999 ?-999 ? C3 GOL B 143 mLEU^B 79 39.03 41.15 14.62 40.02 41.24 14.55 37.65 40.00 12.94 38.48 39.14 12.61 38.14 41.33 13.49 38.88 42.07 12.39 3 0 8.24-999 ?-999 ?-999 ? C3 GOL B 143 mASP^B 80 36.34 39.77 12.82 35.75 40.47 13.22 34.97 38.77 10.92 34.60 37.81 10.24 35.86 38.55 12.13 35.22 37.52 13.08 2 0 11.89-999 ?-999 ?-999 ? C3 GOL B 143 mALA^B 81 34.58 40.01 10.66 34.78 40.67 11.39 34.17 41.74 9.00 34.34 42.57 9.86 33.93 40.33 9.37 32.45 40.02 9.36 2 0 12.84-999 ?-999 ?-999 ? C3 GOL B 143 mLEU^B 82 34.19 42.01 7.70 34.09 41.22 7.10 33.44 43.54 6.02 33.62 42.88 5.00 34.34 43.38 7.23 35.79 43.72 6.91 3 0 12.19-999 ?-999 ?-999 ? O1 GOL B 143 mHIS^B 83 32.42 44.40 6.15 32.46 44.96 6.98 31.55 45.75 4.36 31.61 46.85 4.91 31.37 44.49 5.17 29.99 44.47 5.82 3 0 14.31-999 ?-999 ?-999 ? O1 GOL B 143 mASP^B 84 31.63 45.59 3.05 31.49 44.64 2.76 30.58 47.25 1.63 29.94 46.66 0.76 31.90 46.67 2.11 32.74 46.10 0.93 2 0 15.64-999 ?-999 ?-999 ? O1 GOL B 143 mALA^B 85 30.18 48.43 2.13 30.78 48.77 2.86 29.43 50.43 0.91 28.80 51.50 0.97 28.99 49.15 1.65 28.05 49.48 2.85 2 0 16.98-999 ?-999 ?-999 ? O1 GOL B 143 mGLY.B 86 30.56 50.36 0.22 31.07 49.51 0.37 31.76 52.50 0.08 32.89 52.25 0.53 30.97 51.45 -0.66-999.99-999.99-999.99 1 0 17.85-999 ?-999 ?-999 ? O1 GOL B 143 mASP.B 87 31.15 53.66 0.31 30.24 53.74 -0.09 31.72 54.41 2.58 32.47 54.99 3.37 31.81 54.69 1.10 31.20 56.05 0.83 2 0 16.26-999 ?-999 ?-999 ? O1 GOL B 143 mTHR^B 88 30.82 53.50 2.95 30.28 53.14 2.20 31.14 51.64 4.46 30.85 50.82 3.58 30.66 53.09 4.34 29.17 53.24 4.77 2 0 13.80-999 ?-999 ?-999 ? O1 GOL B 143 mVAL^B 89 31.87 51.33 5.54 31.97 52.08 6.20 32.08 49.62 7.18 32.12 50.49 8.04 32.47 50.01 5.75 33.98 50.06 5.63 3 0 11.57-999 ?-999 ?-999 ? O1 GOL B 143 mILE^B 90 31.69 48.36 7.42 31.70 47.76 6.63 32.17 46.78 9.22 32.14 45.69 8.62 31.29 47.95 8.77 29.77 47.56 8.85 3 0 10.47-999 ?-999 ?-999 ? O1 GOL B 143 mGLY^B 91 32.92 46.99 10.29 32.88 47.93 10.64 32.96 45.26 12.01 32.14 45.93 12.68 33.75 45.94 10.90-999.99-999.99-999.99 1 0 8.55-999 ?-999 ?-999 ? O1 GOL B 143 mVAL^B 92 33.12 43.95 12.19 33.73 43.51 11.53 33.46 42.33 13.89 34.30 41.74 13.20 32.43 43.24 13.26 31.26 42.41 12.74 3 0 10.06-999 ?-999 ?-999 ? C3 GOL B 143 mGLY^B 93 33.44 42.20 15.21 32.78 42.78 15.69 34.09 41.22 17.34 32.98 41.43 17.80 34.33 41.27 15.86-999.99-999.99-999.99 1 0 9.30-999 ?-999 ?-999 ? C3 GOL B 143 mARG^B 94 35.17 40.97 18.08 36.02 40.94 17.55 36.17 41.63 20.21 37.33 41.71 19.76 35.12 40.77 19.51 35.37 39.29 19.80 2 0 9.44-999 ?-999 ?-999 ? C3 GOL B 143 mTYR^B 95 35.78 42.19 21.33 34.79 42.14 21.49 36.93 41.89 23.41 36.06 41.10 23.80 36.67 42.83 22.26 36.06 44.07 22.90 3 0 -7.79-999 ?-999 ?-999 ? O ACT B 140s mSER^B 96 38.11 42.03 24.02 38.74 42.65 23.55 39.50 42.18 26.00 40.17 43.03 25.40 38.45 41.34 25.25 38.98 39.93 24.99 2 0 10.24-999 ?-999 ?-999 ? O3 GOL B 143 mGLY^B 97 39.61 41.94 27.29 39.03 41.20 27.64 40.35 42.41 29.56 39.31 41.85 29.95 40.54 42.72 28.09-999.99-999.99-999.99 1 0 11.37-999 ?-999 ?-999 ? O3 GOL B 143 mTHR^B 98 41.31 42.82 30.38 42.08 43.25 29.91 41.40 44.08 32.45 42.37 44.79 32.15 41.26 42.67 31.83 42.38 41.73 32.37 2 0 14.57-999 ?-999 ?-999 ? O ACT B 140 mTYR^B 99 40.40 44.49 33.22 39.65 43.82 33.32 41.41 45.79 34.98 41.33 44.96 35.90 40.41 45.80 33.84 39.04 46.12 34.37 3 0 12.83-999 ?-999 ?-999 ? O ACT B 141 mARG.B 100 42.38 46.69 34.90 42.28 47.35 34.16 43.07 46.86 37.32 43.63 46.22 38.24 43.50 46.66 35.87 44.58 47.67 35.49 2 0 15.67-999 ?-999 ?-999 ? O ACT B 141 mARG.B 101 42.09 47.73 37.56 41.70 48.14 36.73 41.02 46.86 39.69 41.19 46.69 40.92 41.67 48.04 38.95 40.71 49.25 38.97 2 0 14.15-999 ?-999 ?-999 ? O ACT B 141 mTHR.B 102 40.31 46.01 38.97 40.36 46.20 37.99 40.15 43.55 39.26 39.86 42.58 39.96 39.54 44.92 39.56 38.14 44.93 39.01 2 0 12.18-999 ?-999 ?-999 ? O ACT B 141 mGLY.B 103 40.94 43.43 38.18 41.10 44.29 37.70 40.53 41.26 36.99 40.86 40.11 36.67 41.51 42.16 37.76-999.99-999.99-999.99 1 0 14.33-999 ?-999 ?-999 ? O ACT B 141 mLYS.B 104 39.35 41.81 36.67 39.26 42.77 36.94 38.39 41.22 34.49 38.69 42.30 33.99 38.28 41.08 36.00 36.89 41.54 36.45 2 0 11.67-999 ?-999 ?-999 ? O ACT B 141 mSER^B 105 38.12 40.13 33.79 37.90 39.33 34.35 36.75 40.00 31.73 35.82 39.50 32.36 38.15 40.13 32.33 39.08 39.03 31.85 2 0 12.68-999 ?-999 ?-999 ? O ACT B 141 mPHE^B 106 36.62 40.46 30.48 37.46 40.87 30.12 35.74 39.97 28.31 36.90 40.13 27.85 35.37 40.36 29.73 34.60 41.71 29.66 3 0 11.69-999 ?-999 ?-999 ? O ACT B 141 mGLU^B 107 34.73 39.48 27.59 33.93 39.22 28.13 33.39 39.70 25.64 32.40 39.28 26.18 34.78 39.33 26.16 35.17 37.90 25.78 2 0 12.89-999 ?-999 ?-999 ? O ACT B 140 mCYH^B 108 33.32 40.45 24.57 34.20 40.76 24.21 32.06 41.11 22.50 33.16 41.26 21.93 31.99 40.75 23.99 31.33 41.89 24.79 2 0 11.81-999 ?-999 ?-999 ? O ACT B 140 mARG^B 109 30.91 41.27 21.88 30.11 41.12 22.47 30.87 43.12 20.27 30.56 43.94 21.16 30.82 41.63 20.48 29.54 41.04 19.88 2 0 11.03-999 ?-999 ?-999 ? O ACT B 140 mVAL^B 110 31.25 43.49 19.06 31.48 42.73 18.44 31.14 45.00 17.15 31.62 44.15 16.39 31.32 44.89 18.67 32.63 45.60 19.11 3 0 8.42-999 ?-999 ?-999 ? O ACT B 140 mALA^B 111 30.43 46.04 16.73 29.89 46.49 17.45 30.92 47.95 15.30 30.64 48.77 16.22 30.42 46.50 15.35 29.02 46.39 14.72 2 0 9.31-999 ?-999 ?-999 ? OXT ACT B 140 mHIS^B 112 31.69 48.26 14.24 31.89 47.47 13.66 31.71 50.03 12.58 31.89 49.31 11.60 32.19 49.59 13.95 33.70 49.63 13.88 3 0 6.83-999 ?-999 ?-999 ? O1 GOL B 143 mVAL^B 113 31.08 51.20 12.55 30.95 51.61 13.45 31.56 52.95 10.89 31.80 53.87 11.69 30.63 51.79 11.28 29.16 52.31 11.35 3 0 9.04-999 ?-999 ?-999 ? O1 GOL B 143 mTRP^B 114 32.14 52.83 9.70 31.82 52.04 9.19 32.61 54.44 7.93 31.94 53.79 7.13 33.15 53.76 9.19 34.39 53.00 8.74 3 0 -8.69-999 ?-999 ?-999 ? O1 GOL B 143s mARG^B 115 32.95 55.71 7.74 33.33 56.17 8.55 34.06 57.00 5.99 34.80 57.57 6.78 32.76 56.35 6.44 31.64 57.39 6.45 2 0 11.89-999 ?-999 ?-999 ? O1 GOL B 143 mVAL^B 116 34.30 56.87 4.69 33.60 56.34 4.22 34.97 58.40 2.96 33.98 58.13 2.24 35.48 57.44 4.03 36.34 56.31 3.42 3 0 13.36-999 ?-999 ?-999 ? O1 GOL B 143 mASP^B 117 35.63 59.56 2.88 36.30 59.69 3.60 36.76 60.99 1.28 37.66 61.36 2.03 35.39 60.53 1.82 34.61 61.72 2.40 2 0 16.80-999 ?-999 ?-999 ? O1 GOL B 143 mALA.B 118 36.91 60.90 -0.04 36.14 60.47 -0.51 39.37 60.80 -0.10 40.33 61.50 0.16 38.11 61.39 -0.72 38.16 62.92 -0.65 2 0 19.08-999 ?-999 ?-999 ? O1 GOL B 143 mGLY.B 119 39.33 59.49 0.16 38.44 59.07 -0.02 40.80 58.89 2.13 41.84 58.39 2.58 40.48 58.76 0.65-999.99-999.99-999.99 1 0 16.69-999 ?-999 ?-999 ? O1 GOL B 143 mLYS^B 120 39.95 59.59 2.87 39.16 59.95 2.37 38.99 59.30 5.10 37.80 59.46 4.74 40.18 59.80 4.29 40.35 61.27 4.60 2 0 14.13-999 ?-999 ?-999 ? O1 GOL B 143 mILE^B 121 39.31 58.73 6.24 40.30 58.61 6.37 37.71 59.57 7.85 38.42 60.32 8.52 38.29 58.32 7.19 38.89 57.38 8.26 3 0 10.86-999 ?-999 ?-999 ? O1 GOL B 143 mVAL^B 122 36.41 59.79 7.64 35.97 59.10 7.06 34.74 60.65 9.39 34.34 61.53 10.10 35.72 60.96 8.24 34.94 61.73 7.17 3 0 12.42-999 ?-999 ?-999 ? O1 GOL B 143 mHIS^B 123 34.40 59.39 9.53 34.85 58.77 8.89 33.85 57.57 11.10 34.32 56.69 10.38 33.44 58.96 10.55 32.00 58.94 9.98 3 0 10.48-999 ?-999 ?-999 ? O1 GOL B 143 mPHE^B 124 33.69 57.42 12.40 33.51 58.28 12.87 32.70 56.13 14.15 32.56 57.12 14.89 33.76 56.12 13.07 35.12 55.92 13.74 3 0 7.26-999 ?-999 ?-999 ? O1 GOL B 143s mGLU^B 125 31.97 55.03 14.27 32.09 54.35 13.55 31.13 53.44 15.95 31.05 52.48 15.18 31.07 54.88 15.41 29.64 55.37 15.10 2 0 7.65-999 ?-999 ?-999 ? OXT ACT B 140 mGLN^B 126 31.24 53.31 17.27 31.22 54.18 17.76 29.98 51.59 18.51 29.25 52.40 19.09 31.37 52.04 17.94 32.33 52.22 19.13 2 0 -5.54-999 ?-999 ?-999 ? OXT ACT B 140s mPHE^B 127 29.67 50.30 18.34 30.33 49.79 17.79 28.87 48.41 19.62 29.16 47.41 18.97 28.47 49.70 18.90 27.43 49.36 17.83 3 0 8.47-999 ?-999 ?-999 ? OXT ACT B 140 mTHR^B 128 28.97 48.41 20.95 28.68 49.27 21.38 28.66 46.99 22.95 27.77 47.78 23.33 29.46 47.27 21.70 30.96 47.44 22.02 2 0 8.72-999 ?-999 ?-999 ? OXT ACT B 140 mASP~B 129 28.97 45.86 23.60 29.77 45.39 23.23 28.68 46.07 25.98 29.47 45.57 26.79 28.20 45.38 24.75 28.32 43.86 24.80 2 0 11.71-999 ?-999 ?-999 ? C ACT B 141 mTHR~B 130 28.22 47.29 26.12 27.54 47.57 25.43 28.41 47.58 28.61 29.15 47.85 29.56 28.68 48.13 27.21 28.11 49.55 27.02 2 0 8.90-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU~B 131 27.34 46.79 28.76 26.77 46.69 27.94 28.18 45.16 30.40 28.67 45.14 31.51 27.07 46.16 30.06 25.71 45.46 30.07 3 0 6.28-999 ?-999 ?-999 ? C ACT B 141 mLEU~B 132 28.57 44.32 29.45 28.07 44.41 28.59 30.98 44.03 30.05 31.73 43.55 30.89 29.66 43.35 29.74 29.81 42.33 28.61 3 0 7.53-999 ?-999 ?-999 ? O ACT B 141 mVAL~B 133 31.31 45.12 29.35 30.68 45.36 28.61 32.41 46.47 31.11 33.31 46.35 31.96 32.51 45.87 29.69 32.74 46.98 28.65 3 0 8.21-999 ?-999 ?-999 ? O ACT B 141 mALA~B 134 31.27 47.06 31.39 30.64 47.10 30.62 31.06 46.57 33.85 31.52 46.87 34.96 30.98 47.62 32.71 29.59 48.32 32.69 2 0 4.95-999 ?-999 ?-999 ? CH3 ACT B 141 mGLN~B 135 30.64 45.34 33.60 30.29 45.23 32.67 32.16 44.03 35.05 32.43 43.71 36.21 30.71 44.28 34.61 30.10 42.97 34.07 2 0 3.94-999 ?-999 ?-999 ? O ACT B 141 mALA~B 136 33.09 44.13 34.11 32.72 44.35 33.20 35.06 45.05 35.29 36.08 44.88 35.92 34.50 43.92 34.39 35.31 43.82 33.09 2 0 7.35-999 ?-999 ?-999 ? O ACT B 141 mMETB 137 34.42 46.22 35.24 33.62 46.23 34.64 34.31 47.41 37.42 34.73 48.24 38.24 34.87 47.38 36.01 34.55 48.69 35.25 2 0 7.12-999 ?-999 ?-999 ? O ACT B 141 mGLN~B 138 33.42 46.48 37.74 33.23 45.83 37.00 33.66 45.74 40.08 34.10 44.62 39.83 32.78 46.43 39.07 31.48 45.63 39.04 2 0 -5.59-999 ?-999 ?-999 ? O ACT B 141s mPRO~B 139 33.92 46.40 41.23 33.65 47.36 41.26 33.80 44.46 42.77 34.42 43.45 43.09 34.57 45.71 42.35 34.53 46.75 43.47 3 0 8.97-999 ?-999 ?-999 ? O ACT B 141