HEADER UNKNOWN FUNCTION 28-AUG-08 3EBT COMPND UNCHARACTERIZED NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA PSEUDOMALLEI K96243; SOURCE 3 ORGANISM_COMMON: PSEUDOMONAS PSEUDOMALLEI; SOURCE 4 ORGANISM_TAXID: 272560; SOURCE 5 GENE: YP_110153.1, BPSS0132; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS,JOINT CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 5 8 HET MSE A 39 8 HET MSE A 68 8 HET MSE A 125 8 HET UNL A 132 6 HET UNL A 133 6 SITE 1 AC1 8 SER A 11 TYR A 12 HIS A 35 LEU A 70 mMETA 1 60.78 -0.28 3.50 61.15 -0.47 4.41 59.56 1.82 3.12 60.19 2.47 3.96 59.46 0.30 3.23 58.51 -0.06 4.36 2 0 17.61-999 ?-999 ?-999 ? O12 UNL A 133 mSER~A 2 58.88 2.39 2.12 58.38 1.76 1.54 58.06 4.52 3.01 57.18 3.90 3.63 58.89 3.83 1.92 58.31 4.20 0.56 2 0 16.84-999 ?-999 ?-999 ? O12 UNL A 133 mASN~A 3 58.32 5.80 3.23 59.06 6.18 2.68 56.06 6.60 3.82 55.19 6.52 4.67 57.55 6.57 4.21 58.06 8.01 4.33 2 0 15.35-999 ?-999 ?-999 ? O12 UNL A 133 mASN~A 4 55.80 6.74 2.52 56.60 6.82 1.93 53.68 5.46 2.29 52.53 5.48 2.71 54.40 6.76 2.04 54.32 7.15 0.57 2 0 12.72-999 ?-999 ?-999 ? O12 UNL A 133 mMETA 5 54.38 4.35 2.09 55.31 4.48 1.73 53.50 2.95 3.88 52.45 2.48 4.27 53.81 3.05 2.39 54.74 1.92 1.90 2 0 11.85-999 ?-999 ?-999 ? O12 UNL A 133 mGLN~A 6 54.43 3.41 4.75 55.28 3.72 4.33 52.96 4.27 6.54 52.14 3.90 7.36 54.19 3.42 6.20 55.43 3.96 6.96 2 0 11.79-999 ?-999 ?-999 ? O12 UNL A 133 mTHR~A 7 52.85 5.43 5.91 53.62 5.63 5.31 50.39 5.68 5.70 49.41 5.80 6.43 51.71 6.33 6.09 51.93 7.62 5.28 2 0 9.53-999 ?-999 ?-999 ? O12 UNL A 133 mVAL~A 8 50.36 5.00 4.55 51.21 5.03 4.02 48.79 3.21 5.15 47.66 3.14 5.64 49.15 4.29 4.13 49.30 3.70 2.71 3 0 6.85-999 ?-999 ?-999 ? O12 UNL A 133 mARG~A 9 49.78 2.37 5.46 50.66 2.56 5.01 49.07 1.81 7.74 48.13 1.29 8.34 49.56 1.26 6.39 50.79 0.36 6.49 2 0 7.74-999 ?-999 ?-999 ? O12 UNL A 133 mGLU~A 10 49.68 2.91 8.21 50.44 3.23 7.63 47.84 4.12 9.41 47.15 4.12 10.42 49.27 3.58 9.46 50.22 4.74 9.85 2 0 7.90-999 ?-999 ?-999 ? O12 UNL A 133 mSER~A 11 47.39 4.60 8.25 48.06 4.58 7.50 44.99 4.02 8.35 43.94 4.27 8.97 46.01 5.12 8.12 45.75 5.73 6.74 2 0 -4.51-999 ?-999 ?-999 ? O12 UNL A 133s mTYR~A 12 45.28 2.81 7.84 46.13 2.77 7.31 44.30 1.27 9.55 43.22 1.00 10.06 44.37 1.66 8.06 44.69 0.46 7.14 3 0 -4.07-999 ?-999 ?-999 ? O12 UNL A 133s mGLU~A 13 45.44 1.40 10.25 46.22 1.71 9.71 44.63 2.16 12.40 43.77 1.84 13.25 45.49 1.12 11.69 46.93 1.07 12.21 2 0 7.53-999 ?-999 ?-999 ? O12 UNL A 133 mALA~A 14 44.79 3.43 12.03 45.52 3.57 11.35 42.46 4.28 12.38 41.66 4.46 13.28 43.96 4.50 12.58 44.38 5.89 12.04 2 0 7.22-999 ?-999 ?-999 ? O12 UNL A 133 mPHE~A 15 42.10 3.83 11.18 42.84 3.72 10.53 40.11 2.46 11.80 39.00 2.61 12.31 40.70 3.54 10.87 40.61 3.08 9.42 3 0 5.50-999 ?-999 ?-999 ? O11 UNL A 133 mHIS~A 16 40.87 1.41 12.00 41.74 1.50 11.52 40.26 0.68 14.30 39.49 0.04 14.99 40.49 0.23 12.83 41.61 -0.85 12.68 3 0 8.53-999 ?-999 ?-999 ? O12 UNL A 133 mARG~A 17 40.94 1.76 14.71 41.54 2.13 14.00 39.72 3.40 16.18 39.48 3.89 17.29 40.84 2.35 16.06 42.15 3.09 16.45 2 0 10.81-999 ?-999 ?-999 ? O11 UNL A 133 mARG.A 18 39.07 3.80 15.08 39.32 3.27 14.27 38.75 6.23 15.52 38.13 7.03 16.24 38.09 4.91 15.04 36.82 4.55 15.83 2 0 9.71-999 ?-999 ?-999 ? O11 UNL A 133 mASP~A 19 39.99 6.42 15.07 40.29 5.69 14.45 40.87 8.48 14.22 41.69 8.31 13.29 40.86 7.54 15.41 42.27 7.00 15.73 2 0 10.03-999 ?-999 ?-999 ? O11 UNL A 133 mLEU~A 20 39.95 9.44 14.24 39.38 9.41 15.06 41.05 11.26 12.95 41.46 11.43 11.81 39.79 10.43 13.19 38.55 11.30 13.44 3 0 9.18-999 ?-999 ?-999 ? O11 UNL A 133 mPRO~A 21 41.67 11.83 14.00 41.22 11.74 14.89 44.02 11.68 13.06 44.73 12.19 12.18 42.94 12.53 13.75 43.39 12.97 15.17 3 0 11.16-999 ?-999 ?-999 ? O11 UNL A 133 mGLY~A 22 44.13 10.41 13.43 43.49 10.15 14.15 44.81 9.27 11.33 45.75 9.22 10.53 45.09 9.49 12.82-999.99-999.99-999.99 1 0 9.39-999 ?-999 ?-999 ? O12 UNL A 133 mVAL~A 23 43.54 9.21 10.97 42.91 9.25 11.75 43.46 10.40 8.77 43.99 10.38 7.66 43.13 9.10 9.54 41.62 8.75 9.42 3 0 6.06-999 ?-999 ?-999 ? O11 UNL A 133 mLEU~A 24 43.15 11.55 9.37 42.70 11.44 10.25 44.96 13.13 8.63 45.37 13.88 7.73 43.47 12.85 8.77 42.82 14.00 9.55 3 0 8.73-999 ?-999 ?-999 ? O11 UNL A 133 mALA~A 25 45.78 12.54 9.51 45.29 11.97 10.16 47.92 12.39 8.17 48.92 12.98 7.79 47.25 12.72 9.51 47.89 11.92 10.65 2 0 10.57-999 ?-999 ?-999 ? O12 UNL A 133 mALA.A 26 47.33 11.44 7.42 46.51 11.03 7.83 47.50 11.97 5.00 48.07 11.84 3.93 47.86 11.03 6.12 47.32 9.63 5.76 2 0 8.74-999 ?-999 ?-999 ? O12 UNL A 133 mLEU^A 27 46.55 12.86 5.22 46.27 12.93 6.18 46.47 15.07 4.10 46.58 15.73 5.14 45.96 13.66 4.16 44.43 13.66 4.33 3 0 10.12-999 ?-999 ?-999 ? O11 UNL A 133 mALA^A 28 46.76 15.53 2.89 46.68 14.87 2.15 46.03 17.86 3.08 44.85 17.51 3.04 47.16 16.91 2.70 47.55 17.16 1.26 2 0 13.74-999 ?-999 ?-999 ? O11 UNL A 133 mPRO^A 29 46.38 19.10 3.48 47.35 19.31 3.58 44.30 20.30 2.59 43.13 20.53 2.82 45.27 20.03 3.75 46.01 21.35 4.10 3 0 15.65-999 ?-999 ?-999 ? O11 UNL A 133 mASP^A 30 44.78 20.22 1.34 45.76 20.02 1.27 43.51 19.12 -0.48 43.15 19.08 -1.65 43.87 20.44 0.21 44.44 21.45 -0.75 2 0 16.48-999 ?-999 ?-999 ? O11 UNL A 133 mVAL^A 31 43.46 18.05 0.32 43.71 18.24 1.27 41.76 16.73 -0.95 40.82 17.40 -0.56 43.08 16.72 -0.19 43.03 15.70 0.95 3 0 13.12-999 ?-999 ?-999 ? O11 UNL A 133 mARG^A 32 41.71 15.95 -2.02 42.60 15.58 -2.27 40.22 14.18 -2.52 41.01 13.34 -2.96 40.48 15.66 -2.77 40.63 16.03 -4.24 2 0 12.30-999 ?-999 ?-999 ? O7 UNL A 133 mTRP^A 33 39.15 13.91 -1.77 38.55 14.69 -1.67 37.57 12.14 -1.75 36.53 12.70 -1.44 38.90 12.59 -1.17 38.94 12.84 0.34 3 0 8.55-999 ?-999 ?-999 ? O7 UNL A 133 mTHR^A 34 37.62 11.10 -2.59 38.47 10.57 -2.55 35.92 9.41 -3.28 36.63 8.43 -3.10 36.50 10.79 -3.48 36.99 10.93 -4.95 2 0 7.98-999 ?-999 ?-999 ? O7 UNL A 133 mHIS^A 35 34.59 9.36 -3.34 34.19 10.27 -3.36 32.89 8.14 -4.57 32.69 9.19 -5.22 33.79 8.14 -3.36 33.01 8.02 -2.04 3 0 -6.86-999 ?-999 ?-999 ? O7 UNL A 133s mPRO~A 36 32.34 6.98 -4.91 32.46 6.22 -4.28 30.36 7.76 -6.22 29.61 7.84 -5.25 31.61 6.90 -6.18 31.26 5.41 -6.28 3 0 8.29-999 ?-999 ?-999 ? O1 UNL A 132 mASP~A 37 30.09 8.33 -7.39 30.77 8.16 -8.10 27.60 8.33 -7.37 26.59 8.89 -6.93 28.87 9.14 -7.58 28.88 9.89 -8.92 2 0 10.56-999 ?-999 ?-999 ? O1 UNL A 132 mGLY~A 38 27.64 7.01 -7.60 28.51 6.65 -7.95 26.04 6.19 -5.87 24.91 5.78 -5.58 26.48 6.20 -7.33-999.99-999.99-999.99 1 0 9.78-999 ?-999 ?-999 ? O1 UNL A 132 mMETA 39 26.92 6.59 -4.95 27.82 6.83 -5.31 25.95 7.99 -3.12 25.57 8.15 -1.96 26.60 6.68 -3.53 27.82 6.42 -2.67 2 0 6.79-999 ?-999 ?-999 ? O1 UNL A 132 mSER~A 40 25.77 8.92 -4.06 26.05 8.64 -4.98 23.82 10.21 -3.10 23.56 11.05 -2.24 25.21 10.23 -3.72 25.31 11.17 -4.91 2 0 9.72-999 ?-999 ?-999 ? O1 UNL A 132 mPRO~A 41 22.94 9.26 -3.47 23.22 8.62 -4.19 21.73 9.05 -1.24 20.79 9.39 -0.51 21.63 9.26 -2.76 20.88 8.10 -3.40 3 0 11.08-999 ?-999 ?-999 ? O1 UNL A 132 mTYR~A 42 22.82 8.46 -0.78 23.45 8.19 -1.51 23.98 9.25 1.28 24.38 9.10 2.43 23.11 8.21 0.62 23.74 6.79 0.75 3 0 8.52-999 ?-999 ?-999 ? O1 UNL A 132 mGLY~A 43 24.36 10.29 0.51 23.99 10.29 -0.41 26.68 10.85 1.16 27.46 11.46 1.88 25.25 11.32 1.02-999.99-999.99-999.99 1 0 9.19-999 ?-999 ?-999 ? O1 UNL A 132 mLEU.A 44 27.04 9.78 0.43 26.33 9.44 -0.19 29.09 9.08 -0.79 29.97 8.26 -0.94 28.34 9.16 0.53 28.20 7.79 1.19 3 0 5.91-999 ?-999 ?-999 ? O1 UNL A 132 mGLY.A 45 28.75 9.97 -1.71 28.00 10.57 -1.44 30.19 11.34 -3.15 30.20 12.23 -2.31 29.41 10.07 -2.98-999.99-999.99-999.99 1 0 7.79-999 ?-999 ?-999 ? O1 UNL A 132 mGLY^A 46 30.86 11.41 -4.26 30.86 10.55 -4.77 32.87 12.90 -4.09 33.42 12.06 -3.41 31.54 12.62 -4.71-999.99-999.99-999.99 1 0 10.91-999 ?-999 ?-999 ? O1 UNL A 132 mTHR^A 47 33.40 14.08 -4.40 32.81 14.66 -4.96 34.59 15.49 -2.79 33.95 16.56 -2.94 34.72 14.49 -3.94 35.50 15.12 -5.10 2 0 11.43-999 ?-999 ?-999 ? O7 UNL A 133 mLYS^A 48 35.18 15.14 -1.65 35.52 14.20 -1.67 36.64 16.74 -0.63 37.65 16.14 -0.93 35.31 16.02 -0.49 35.25 15.24 0.82 2 0 11.50-999 ?-999 ?-999 ? O7 UNL A 133 mHIS.A 49 36.64 18.04 -0.37 35.75 18.37 -0.06 38.21 19.41 0.85 37.47 20.20 1.46 37.80 18.91 -0.52 37.45 20.14 -1.39 3 0 14.28-999 ?-999 ?-999 ? O7 UNL A 133 mGLY~A 50 39.39 19.03 1.33 39.88 18.41 0.72 39.45 18.68 3.81 38.48 17.90 3.74 39.91 19.47 2.62-999.99-999.99-999.99 1 0 14.56-999 ?-999 ?-999 ? O11 UNL A 133 mHIS~A 51 40.15 18.85 4.93 40.86 19.55 4.87 38.48 18.21 6.70 37.87 17.22 7.09 39.90 18.05 6.14 40.91 18.34 7.25 3 0 12.83-999 ?-999 ?-999 ? O11 UNL A 133 mASP~A 52 37.97 19.43 6.72 38.56 20.16 6.37 35.56 18.87 6.45 34.67 18.26 7.05 36.62 19.63 7.23 36.26 21.13 7.32 2 0 13.91-999 ?-999 ?-999 ? O6 UNL A 132 mGLU~A 53 35.65 18.88 5.13 36.40 19.43 4.77 34.84 16.59 4.49 33.84 15.89 4.52 34.69 18.12 4.29 34.78 18.50 2.83 2 0 12.32-999 ?-999 ?-999 ? O6 UNL A 132 mVAL~A 54 36.07 16.13 4.68 36.77 16.84 4.63 35.71 14.31 6.30 35.00 13.31 6.42 36.34 14.70 4.94 37.85 14.38 4.90 3 0 8.95-999 ?-999 ?-999 ? O6 UNL A 132 mILE~A 55 35.92 15.15 7.31 36.51 15.93 7.09 33.80 14.85 8.56 33.19 13.95 9.19 35.34 14.92 8.63 35.78 16.03 9.62 3 0 9.47-999 ?-999 ?-999 ? O6 UNL A 132 mALA~A 56 33.17 15.76 7.82 33.79 16.43 7.40 31.20 14.45 7.02 30.20 13.88 7.45 31.72 15.77 7.64 31.25 17.00 6.84 2 0 10.57-999 ?-999 ?-999 ? O6 UNL A 132 mPHE~A 57 31.92 13.95 6.03 32.70 14.52 5.77 31.65 11.57 6.42 30.72 10.77 6.56 31.58 12.69 5.39 32.54 12.42 4.23 3 0 7.61-999 ?-999 ?-999 ? O6 UNL A 132 mILE~A 58 32.77 11.49 7.12 33.43 12.20 6.89 31.93 10.45 9.20 31.43 9.38 9.59 33.01 10.45 8.13 34.45 10.53 8.69 3 0 5.49-999 ?-999 ?-999 ? O6 UNL A 132 mARG~A 59 31.52 11.64 9.62 31.99 12.41 9.19 29.09 11.35 10.11 28.21 10.96 10.90 30.47 11.75 10.63 30.47 13.16 11.27 2 0 8.84-999 ?-999 ?-999 ? O6 UNL A 132 mHIS~A 60 28.90 11.36 8.79 29.70 11.69 8.28 27.56 9.41 7.94 26.46 8.86 7.90 27.65 10.94 8.16 27.46 11.65 6.80 3 0 9.22-999 ?-999 ?-999 ? O6 UNL A 132 mVAL~A 61 28.69 8.73 7.84 29.50 9.30 7.97 27.81 6.45 8.50 27.05 5.61 8.02 28.72 7.27 7.56 30.16 6.72 7.52 3 0 6.10-999 ?-999 ?-999 ? O3 UNL A 132 mPRO.A 62 27.84 6.71 9.83 28.49 7.42 10.11 25.46 6.04 10.50 24.69 5.24 11.11 26.97 5.96 10.76 27.31 6.56 12.12 3 0 9.12-999 ?-999 ?-999 ? O3 UNL A 132 mTHR.A 63 25.00 6.99 9.70 25.70 7.64 9.41 23.17 5.79 8.56 22.03 5.35 8.70 23.61 7.06 9.27 23.35 8.30 8.41 2 0 10.41-999 ?-999 ?-999 ? O3 UNL A 132 mHIS.A 64 24.09 5.20 7.80 24.99 5.64 7.85 24.60 2.77 7.35 24.10 1.65 7.11 23.81 4.01 7.00 24.05 4.33 5.52 3 0 8.60-999 ?-999 ?-999 ? O1 UNL A 132 mILE^A 65 25.81 2.93 7.87 26.04 3.88 8.07 27.09 1.81 9.62 27.62 2.77 10.18 26.73 1.84 8.14 27.99 1.99 7.25 3 0 7.40-999 ?-999 ?-999 ? O3 UNL A 132 mALA^A 66 26.77 0.69 10.24 26.36 0.00 9.64 28.43 0.05 11.98 28.98 0.41 13.04 27.02 0.49 11.67 26.03 -0.53 12.25 2 0 10.47-999 ?-999 ?-999 ? O3 UNL A 132 mGLU^A 67 29.02 -0.75 11.09 28.46 -1.00 10.30 31.03 -1.50 9.94 30.35 -1.95 9.00 30.38 -1.22 11.28 30.40 -2.48 12.14 2 0 9.76-999 ?-999 ?-999 ? O5 UNL A 132 mMETA 68 32.33 -1.24 9.85 32.70 -0.81 10.68 34.54 -1.92 9.12 35.21 -1.13 9.76 33.14 -1.53 8.68 33.23 -0.33 7.72 2 0 7.70-999 ?-999 ?-999 ? O5 UNL A 132 mARG^A 69 34.96 -3.13 8.77 34.27 -3.68 8.30 37.00 -3.88 7.72 36.52 -4.67 6.91 36.30 -3.63 9.06 36.22 -4.91 9.89 2 0 8.70-999 ?-999 ?-999 ? O8 UNL A 133 mLEU^A 70 38.08 -3.18 7.47 38.30 -2.53 8.20 39.90 -4.42 6.43 40.59 -4.53 7.48 38.88 -3.32 6.28 39.62 -2.01 5.96 3 0 -6.97-999 ?-999 ?-999 ? O8 UNL A 133s mALA^A 71 40.09 -5.18 5.38 39.48 -4.97 4.62 41.88 -6.04 4.03 41.64 -6.69 3.02 41.07 -6.23 5.32 40.42 -7.60 5.41 2 0 9.94-999 ?-999 ?-999 ? O8 UNL A 133 mPRO^A 72 42.83 -5.09 4.03 42.90 -4.53 4.87 44.51 -6.17 2.64 45.02 -6.76 3.61 43.69 -4.92 2.87 44.62 -3.77 3.29 3 0 9.57-999 ?-999 ?-999 ? O12 UNL A 133 mASP^A 73 44.63 -6.58 1.38 44.11 -6.05 0.71 46.58 -7.49 0.06 47.46 -8.32 -0.05 45.46 -7.74 1.07 44.63 -9.01 0.80 2 0 13.10-999 ?-999 ?-999 ? O12 UNL A 133 mGLU^A 74 46.59 -6.34 -0.63 45.81 -5.74 -0.47 47.88 -4.53 -1.57 46.93 -3.75 -1.53 47.69 -6.02 -1.55 47.50 -6.50 -2.99 2 0 13.49-999 ?-999 ?-999 ? O12 UNL A 133 mPHE^A 75 49.16 -4.16 -1.60 49.79 -4.94 -1.60 50.57 -2.66 -2.82 51.59 -3.35 -2.85 49.62 -2.76 -1.62 50.35 -2.41 -0.32 3 0 12.29-999 ?-999 ?-999 ? O12 UNL A 133 mILE^A 76 50.22 -1.82 -3.79 49.41 -1.28 -3.55 51.39 -0.26 -5.20 50.59 0.65 -5.45 50.91 -1.70 -5.06 49.96 -2.09 -6.19 3 0 14.78-999 ?-999 ?-999 ? O12 UNL A 133 mGLU^A 77 52.69 -0.07 -5.04 53.21 -0.92 -4.93 54.17 1.49 -6.26 54.98 0.62 -6.61 53.30 1.28 -5.04 54.17 1.41 -3.81 2 0 15.43-999 ?-999 ?-999 ? O12 UNL A 133 mSER^A 78 54.00 2.65 -6.88 53.22 3.18 -6.55 55.01 4.61 -7.83 54.01 5.32 -7.94 54.88 3.11 -7.94 54.35 2.74 -9.30 2 0 18.36-999 ?-999 ?-999 ? O12 UNL A 133 mGLY.A 79 56.23 5.10 -7.62 56.96 4.42 -7.60 55.65 6.95 -6.19 55.73 6.31 -5.14 56.43 6.53 -7.44-999.99-999.99-999.99 1 0 19.22-999 ?-999 ?-999 ? O12 UNL A 133 mGLU.A 80 54.89 8.01 -6.35 54.93 8.37 -7.28 52.62 8.09 -5.28 51.79 8.66 -4.57 54.07 8.59 -5.28 54.18 10.10 -5.33 2 0 16.47-999 ?-999 ?-999 ? O12 UNL A 133 mARG^A 81 52.33 7.02 -6.03 53.09 6.66 -6.58 51.03 5.07 -5.33 51.96 4.29 -5.52 51.00 6.43 -6.03 50.41 6.30 -7.45 2 0 14.55-999 ?-999 ?-999 ? O12 UNL A 133 mILE^A 82 50.00 4.80 -4.52 49.36 5.57 -4.41 48.36 3.09 -4.07 47.44 3.83 -3.74 49.81 3.52 -3.86 50.17 3.54 -2.39 3 0 11.96-999 ?-999 ?-999 ? O12 UNL A 133 mVAL^A 83 48.18 1.87 -4.58 49.03 1.42 -4.83 46.77 0.14 -3.73 47.68 -0.69 -3.61 46.85 1.26 -4.74 46.61 0.74 -6.14 3 0 11.55-999 ?-999 ?-999 ? O12 UNL A 133 mVAL^A 84 45.68 0.12 -2.96 45.06 0.89 -3.14 44.16 -1.67 -2.42 43.13 -1.08 -2.74 45.42 -0.91 -1.97 45.19 -0.32 -0.59 3 0 9.55-999 ?-999 ?-999 ? O12 UNL A 133 mLEU^A 85 44.27 -2.99 -2.44 45.19 -3.28 -2.17 42.82 -4.69 -1.55 43.71 -5.12 -0.82 43.22 -3.93 -2.80 43.78 -4.99 -3.79 3 0 10.72-999 ?-999 ?-999 ? O8 UNL A 133 mGLY^A 86 41.54 -4.97 -1.34 40.90 -4.55 -1.98 39.68 -6.08 -0.21 38.95 -5.85 -1.16 41.15 -5.81 -0.25-999.99-999.99-999.99 1 0 9.94-999 ?-999 ?-999 ? O8 UNL A 133 mTHR^A 87 39.24 -6.61 0.92 39.98 -6.85 1.55 37.51 -6.09 2.48 38.40 -5.64 3.24 37.85 -6.84 1.23 37.49 -8.34 1.38 2 0 9.71-999 ?-999 ?-999 ? O8 UNL A 133 mARG^A 88 36.22 -5.92 2.72 35.62 -6.24 2.00 34.47 -5.93 4.37 33.62 -6.28 3.54 35.76 -5.30 3.95 35.62 -3.79 3.78 2 0 -8.12-999 ?-999 ?-999 ? O8 UNL A 133s mARG^A 89 34.32 -6.05 5.68 35.09 -5.70 6.21 32.29 -5.45 6.74 32.76 -4.65 7.55 33.15 -6.63 6.27 33.57 -7.50 7.47 2 0 10.60-999 ?-999 ?-999 ? O8 UNL A 133 mVAL^A 90 31.07 -5.35 6.23 30.80 -6.13 5.67 28.91 -4.67 7.08 28.30 -5.62 6.59 30.22 -4.22 6.47 29.99 -3.44 5.13 3 0 9.07-999 ?-999 ?-999 ? O2 UNL A 132 mTHR^A 91 28.51 -3.98 8.15 29.17 -3.32 8.49 26.43 -2.89 8.60 26.92 -1.83 9.04 27.20 -4.19 8.76 27.32 -4.55 10.24 2 0 11.11-999 ?-999 ?-999 ? O3 UNL A 132 mALA^A 92 25.27 -2.95 7.96 25.06 -3.88 7.64 23.59 -1.51 9.01 23.40 -2.36 9.89 24.37 -1.82 7.74 23.41 -2.09 6.63 2 0 10.27-999 ?-999 ?-999 ? O1 UNL A 132 mVAL.A 93 23.09 -0.27 9.08 23.39 0.33 8.34 20.94 -0.74 10.17 20.40 -1.03 11.27 22.18 0.15 10.15 21.88 1.67 10.07 3 0 12.42-999 ?-999 ?-999 ? O3 UNL A 132 mASN.A 94 20.52 -1.23 9.00 21.05 -0.92 8.22 19.63 -3.55 9.54 18.67 -4.32 9.64 19.37 -2.16 8.92 18.85 -2.31 7.48 2 0 14.48-999 ?-999 ?-999 ? O1 UNL A 132 mGLY.A 95 20.86 -3.84 9.96 21.51 -3.12 9.75 21.86 -6.15 9.79 22.39 -7.12 10.32 21.24 -5.07 10.65-999.99-999.99-999.99 1 0 15.62-999 ?-999 ?-999 ? O1 UNL A 132 mARG.A 96 21.80 -5.99 8.46 21.31 -5.17 8.16 23.89 -6.74 7.40 24.37 -5.62 7.57 22.39 -6.96 7.55 21.75 -6.91 6.17 2 0 14.58-999 ?-999 ?-999 ? O1 UNL A 132 mSER^A 97 24.61 -7.81 7.12 24.08 -8.66 7.08 26.42 -8.47 5.59 25.70 -9.33 5.09 26.04 -7.77 6.88 26.84 -8.41 8.02 2 0 13.36-999 ?-999 ?-999 ? O1 UNL A 132 mALA^A 98 27.59 -8.10 5.07 28.04 -7.34 5.55 29.62 -8.42 3.79 30.09 -7.45 4.39 28.16 -8.74 3.89 27.44 -8.32 2.59 2 0 12.80-999 ?-999 ?-999 ? O1 UNL A 132 mTHR^A 99 30.34 -9.24 3.04 29.83 -10.04 2.72 31.75 -8.42 1.29 31.16 -8.99 0.39 31.73 -8.99 2.69 32.60 -10.24 2.79 2 0 12.31-999 ?-999 ?-999 ? O2 UNL A 132 mLEU^A 100 32.44 -7.30 1.13 32.90 -6.99 1.96 33.99 -6.34 -0.48 34.87 -6.57 0.36 32.52 -6.59 -0.13 31.76 -5.26 0.01 3 0 10.04-999 ?-999 ?-999 ? O2 UNL A 132 mLYS^A 101 34.24 -5.89 -1.70 33.42 -5.79 -2.26 35.82 -4.09 -2.19 34.87 -3.32 -2.35 35.59 -5.59 -2.17 35.81 -6.17 -3.58 2 0 9.92-999 ?-999 ?-999 ? O8 UNL A 133 mPHE^A 102 37.07 -3.69 -2.04 37.71 -4.41 -1.78 38.74 -2.16 -2.99 39.59 -3.06 -2.95 37.43 -2.30 -2.25 37.49 -1.52 -0.92 3 0 7.31-999 ?-999 ?-999 ? O8 UNL A 133 mVAL^A 103 38.90 -1.02 -3.65 38.06 -0.49 -3.74 40.33 0.89 -3.78 39.45 1.70 -4.02 40.17 -0.58 -4.21 40.21 -0.67 -5.72 3 0 8.54-999 ?-999 ?-999 ? O8 UNL A 133 mHIS^A 104 41.43 1.17 -3.09 41.99 0.37 -2.87 42.98 3.00 -3.49 44.01 2.31 -3.53 41.77 2.54 -2.71 42.13 2.61 -1.24 3 0 -7.11-999 ?-999 ?-999 ? O7 UNL A 133s mVAL^A 105 42.87 4.18 -4.08 41.97 4.60 -4.02 44.42 6.04 -4.00 43.61 6.90 -3.71 44.03 4.77 -4.74 43.87 5.04 -6.24 3 0 9.76-999 ?-999 ?-999 ? O7 UNL A 133 mTRP^A 106 45.70 6.07 -3.66 46.20 5.26 -3.97 47.38 7.80 -3.77 48.19 7.11 -4.38 46.33 7.14 -2.92 47.07 6.56 -1.71 3 0 9.75-999 ?-999 ?-999 ? O12 UNL A 133 mARG^A 107 47.40 9.15 -3.83 46.64 9.59 -3.35 49.03 10.90 -3.57 48.29 11.73 -3.04 48.47 9.89 -4.55 48.01 10.63 -5.81 2 0 13.05-999 ?-999 ?-999 ? O12 UNL A 133 mPHE^A 108 50.34 10.81 -3.35 50.78 10.09 -3.88 51.81 12.79 -3.07 52.28 12.68 -4.20 51.06 11.65 -2.42 52.08 10.74 -1.67 3 0 13.90-999 ?-999 ?-999 ? O12 UNL A 133 mGLU^A 109 51.94 13.86 -2.28 51.33 13.84 -1.49 53.53 15.27 -1.21 52.83 15.51 -0.24 52.90 14.94 -2.54 52.28 16.19 -3.17 2 0 17.03-999 ?-999 ?-999 ? O12 UNL A 133 mASN.A 110 54.86 15.24 -1.15 55.32 15.02 -2.02 55.07 14.67 1.26 55.02 15.10 2.41 55.55 15.53 0.11 55.50 17.03 0.47 2 0 18.16-999 ?-999 ?-999 ? O12 UNL A 133 mGLY.A 111 54.72 13.41 0.96 54.72 13.17 0.00 53.00 12.61 2.63 52.73 11.93 3.59 54.37 12.51 2.02-999.99-999.99-999.99 1 0 14.96-999 ?-999 ?-999 ? O12 UNL A 133 mARG^A 112 52.14 13.45 2.07 52.54 14.05 1.38 49.88 13.26 1.18 50.27 13.64 0.08 50.73 13.48 2.43 50.36 14.75 3.13 2 0 12.82-999 ?-999 ?-999 ? O12 UNL A 133 mALA^A 113 48.72 12.64 1.36 48.49 12.42 2.31 47.11 13.52 -0.25 46.34 14.11 0.51 47.87 12.30 0.22 46.86 11.19 0.62 2 0 11.11-999 ?-999 ?-999 ? O12 UNL A 133 mVAL^A 114 47.35 13.93 -1.49 48.10 13.43 -1.92 45.32 14.46 -2.79 44.37 15.20 -2.96 46.60 14.99 -2.16 47.48 15.79 -3.15 3 0 13.88-999 ?-999 ?-999 ? O11 UNL A 133 mTHR^A 115 45.30 13.18 -3.16 46.19 12.72 -3.14 43.96 11.17 -2.91 44.97 10.48 -2.69 44.05 12.54 -3.55 43.87 12.42 -5.09 2 0 11.84-999 ?-999 ?-999 ? O7 UNL A 133 mPHE^A 116 42.71 10.79 -2.65 42.04 11.51 -2.82 41.03 9.13 -2.88 40.17 9.99 -2.97 42.34 9.46 -2.18 42.16 9.41 -0.66 3 0 -8.23-999 ?-999 ?-999 ? O7 UNL A 133s mGLU^A 117 40.87 7.90 -3.36 41.66 7.30 -3.28 39.33 6.04 -3.70 40.22 5.20 -3.83 39.62 7.52 -3.97 39.61 7.80 -5.47 2 0 6.97-999 ?-999 ?-999 ? O7 UNL A 133 mASP^A 118 38.07 5.77 -3.37 37.50 6.59 -3.31 36.68 4.03 -4.29 35.74 4.73 -4.63 37.57 4.42 -3.10 36.78 4.45 -1.78 2 0 -5.02-999 ?-999 ?-999 ? O7 UNL A 133s mHIS^A 119 37.05 2.92 -4.94 37.87 2.50 -4.56 35.74 1.00 -5.66 36.47 0.13 -5.15 36.33 2.35 -6.08 37.29 2.11 -7.24 3 0 8.33-999 ?-999 ?-999 ? O7 UNL A 133 mPHE.A 120 34.46 0.83 -5.90 34.02 1.60 -6.36 32.41 -0.54 -6.20 31.88 0.38 -6.81 33.77 -0.41 -5.52 33.62 -0.47 -3.99 3 0 8.28-999 ?-999 ?-999 ? O2 UNL A 132 mASP~A 121 31.86 -1.74 -6.03 32.43 -2.35 -5.48 29.48 -1.47 -5.76 29.04 -1.94 -4.71 30.56 -2.15 -6.58 30.49 -3.68 -6.51 2 0 9.78-999 ?-999 ?-999 ? O1 UNL A 132 mTHR~A 122 29.02 -0.34 -6.28 29.43 -0.12 -7.17 26.66 -0.17 -5.57 25.96 -0.04 -4.58 28.03 0.48 -5.62 27.97 1.86 -6.31 2 0 7.93-999 ?-999 ?-999 ? O1 UNL A 132 mALA~A 123 26.26 -0.90 -6.63 26.88 -0.90 -7.41 24.96 -2.60 -5.41 23.96 -2.70 -4.69 24.98 -1.63 -6.59 24.73 -2.33 -7.91 2 0 10.85-999 ?-999 ?-999 ? O1 UNL A 132 mGLU~A 124 26.06 -3.29 -5.18 26.80 -3.10 -5.82 26.18 -3.54 -2.71 25.58 -4.01 -1.74 26.12 -4.24 -4.05 27.29 -5.20 -4.25 2 0 10.38-999 ?-999 ?-999 ? O1 UNL A 132 mMETA 125 26.87 -2.39 -2.62 27.35 -2.12 -3.46 25.47 -1.14 -1.06 25.00 -1.22 0.09 26.88 -1.63 -1.37 27.86 -0.46 -1.46 2 0 6.79-999 ?-999 ?-999 ? O1 UNL A 132 mILE~A 126 24.79 -0.62 -2.07 25.30 -0.59 -2.93 22.46 -1.26 -1.52 21.61 -1.09 -0.64 23.42 -0.13 -1.91 22.94 0.67 -3.14 3 0 8.44-999 ?-999 ?-999 ? O1 UNL A 132 mARG~A 127 22.63 -2.42 -2.14 23.33 -2.41 -2.85 21.94 -3.90 -0.30 20.97 -4.28 0.35 21.81 -3.59 -1.78 22.25 -4.77 -2.64 2 0 11.53-999 ?-999 ?-999 ? O1 UNL A 132 mLEU~A 128 23.13 -3.73 0.26 23.83 -3.42 -0.37 22.75 -2.95 2.58 22.11 -3.33 3.59 23.38 -3.98 1.66 24.86 -4.06 1.96 3 0 10.26-999 ?-999 ?-999 ? O1 UNL A 132 mILE~A 129 22.92 -1.66 2.26 23.33 -1.50 1.36 21.09 -0.09 3.01 20.59 0.56 3.93 22.51 -0.60 3.19 23.53 0.59 3.17 3 0 9.02-999 ?-999 ?-999 ? O1 UNL A 132 mTHR~A 130 20.43 -0.40 1.89 20.96 -0.95 1.25 18.06 -0.64 2.61 18.42 -1.58 3.27 19.05 0.05 1.63 18.62 -0.27 0.18 2 0 11.76-999 ?-999 ?-999 ? O1 UNL A 132 mALA.A 131 16.81 -0.18 2.71 16.64 0.64 2.16 15.72 -2.39 3.24 15.55 -2.80 2.09 15.81 -0.90 3.59 14.44 -0.29 3.49 2 0 15.30-999 ?-999 ?-999 ? O1 UNL A 132