HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 17-MAY-05 1ZPV COMPND ACT DOMAIN PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; SOURCE 3 ORGANISM_TAXID: 170187; SOURCE 4 STRAIN: TIGR4; SOURCE 5 GENE: SP0238; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR J.OSIPIUK,C.HATZOS,J.ABDULLAH,F.COLLART,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 44 8 HET MSE A 45 8 HET MSE B 1 8 HET MSE B 44 8 HET MSE B 45 8 HET MSE C 1 8 HET MSE C 44 8 HET MSE C 45 8 HET MSE C 85 8 HET K A 201 1 mASN.A -2 32.29 22.76 -16.76 32.76 22.30 -17.52 30.40 24.25 -16.14 30.44 24.82 -17.23 31.59 23.45 -15.65 32.53 24.40 -14.88 2 0 30.39-999 ?-999 ?-999 ? K K A 201 mALA.A -1 29.34 24.27 -15.35 29.36 23.58 -14.63 28.46 26.39 -14.57 27.98 27.50 -14.83 28.26 25.24 -15.52 26.91 24.59 -15.31 2 0 29.80-999 ?-999 ?-999 ? K K A 201 mMETA 1 29.15 26.14 -13.46 29.52 25.21 -13.41 30.82 27.07 -11.94 31.38 25.99 -11.82 29.36 27.13 -12.41 28.43 26.81 -11.23 2 0 26.10-999 ?-999 ?-999 ? K K A 201 mLYS.A 2 31.40 28.23 -11.64 30.88 29.04 -11.91 32.78 29.50 -10.09 32.18 30.53 -10.40 32.72 28.27 -10.98 33.85 28.27 -12.02 2 0 24.21-999 ?-999 ?-999 ? K K A 201 mALA.A 3 33.51 29.39 -8.98 34.03 28.54 -8.89 34.78 30.42 -7.14 35.42 29.40 -7.04 33.52 30.46 -8.00 32.24 30.35 -7.07 2 0 20.72-999 ?-999 ?-999 ? K K A 201 mILE.A 4 35.10 31.56 -6.53 34.50 32.33 -6.74 35.73 31.96 -4.27 34.95 32.92 -4.08 36.24 31.65 -5.65 37.22 32.78 -6.04 3 0 18.52-999 ?-999 ?-999 ? K K A 201 mILE.A 5 36.19 31.18 -3.30 36.88 30.52 -3.58 36.83 31.83 -1.08 37.96 31.35 -1.20 35.69 31.30 -1.93 35.21 29.96 -1.38 3 0 15.07-999 ?-999 ?-999 ? K K A 201 mTHR.A 6 36.54 32.82 -0.25 35.59 33.12 -0.26 37.14 33.27 2.04 36.00 33.60 2.38 37.57 33.40 0.60 37.78 34.85 0.24 2 0 12.77-999 ?-999 ?-999 ? K K A 201 mVAL.A 7 38.06 32.81 2.89 38.95 32.64 2.48 38.79 33.35 5.12 39.99 33.18 4.91 37.75 32.60 4.31 37.81 31.11 4.72 3 0 10.08-999 ?-999 ?-999 ? K K A 201 mVAL.A 8 38.32 34.17 6.06 37.32 34.19 6.12 38.76 34.82 8.33 37.57 34.97 8.65 39.22 34.97 6.90 39.25 36.47 6.49 3 0 8.66-999 ?-999 ?-999 ? K K A 201 mGLY.A 9 39.70 34.51 9.22 40.62 34.38 8.85 40.60 34.56 11.45 41.65 34.85 10.93 39.37 34.39 10.61-999.99-999.99-999.99 1 0 7.55-999 ?-999 ?-999 ? K K A 201 mLYS.A 10 40.47 34.37 12.76 39.53 34.17 13.06 42.19 33.10 14.04 43.41 32.99 14.25 41.61 34.45 13.64 41.24 35.22 14.91 2 0 9.80-999 ?-999 ?-999 ? K K A 201 mASP.A 11 41.32 32.11 14.21 40.36 32.36 14.06 41.68 29.81 13.41 40.67 29.77 12.75 41.77 30.76 14.60 40.93 30.21 15.76 2 0 11.52-999 ?-999 ?-999 ? K K A 201 mLYS.A 12 42.75 29.07 13.15 43.53 29.24 13.76 42.04 26.80 12.43 41.68 26.03 11.53 42.77 28.08 12.07 44.22 27.73 11.63 2 0 13.54-999 ?-999 ?-999 ? K K A 201 mSER.A 13 41.86 26.58 13.73 42.05 27.36 14.32 40.09 24.80 13.63 39.08 25.49 13.70 41.42 25.28 14.24 41.33 25.27 15.77 2 0 14.76-999 ?-999 ?-999 ? K K A 201 mGLY~A 14 40.14 23.62 13.02 41.05 23.21 13.02 38.37 23.70 11.19 37.35 23.28 10.70 38.97 22.99 12.40-999.99-999.99-999.99 1 0 15.17-999 ?-999 ?-999 ? K K A 201 mILE~A 15 39.00 24.78 10.73 39.86 24.99 11.19 38.50 24.83 8.28 37.53 24.82 7.54 38.43 25.57 9.62 39.06 27.01 9.54 3 0 12.79-999 ?-999 ?-999 ? K K A 201 mVAL~A 16 39.64 24.23 7.96 40.35 24.31 8.66 38.76 22.35 6.59 38.06 22.22 5.57 39.80 23.50 6.69 41.25 22.98 6.50 3 0 15.92-999 ?-999 ?-999 ? K K A 201 mALA~A 17 38.61 21.58 7.66 39.26 21.81 8.39 36.17 21.07 7.62 35.35 20.49 6.97 37.58 20.51 7.74 37.72 19.73 9.03 2 0 17.39-999 ?-999 ?-999 ? K K A 201 mGLY~A 18 35.87 22.15 8.34 36.63 22.51 8.89 34.15 23.23 6.92 33.09 22.86 6.38 34.53 22.74 8.30-999.99-999.99-999.99 1 0 14.43-999 ?-999 ?-999 ? K K A 201 mVAL~A 19 35.03 24.03 6.34 35.86 24.18 6.87 34.83 23.61 3.89 33.91 23.58 3.08 34.78 24.64 5.04 35.73 25.89 4.79 3 0 13.91-999 ?-999 ?-999 ? K K A 201 mSER~A 20 35.84 22.74 3.85 36.57 22.91 4.52 34.58 20.73 2.97 33.97 20.35 1.94 35.81 21.64 2.86 37.13 20.83 2.84 2 0 17.74-999 ?-999 ?-999 ? K K A 201 mGLY~A 21 34.14 20.46 4.21 34.68 20.87 4.94 31.69 20.29 3.93 30.84 19.68 3.25 32.96 19.61 4.43-999.99-999.99-999.99 1 0 18.48-999 ?-999 ?-999 ? K K A 201 mLYS~A 22 31.59 21.58 4.20 32.32 21.92 4.78 30.46 22.44 2.15 29.37 22.26 1.54 30.49 22.39 3.68 30.56 23.80 4.26 2 0 16.40-999 ?-999 ?-999 ? K K A 201 mILE~A 23 31.61 22.70 1.54 32.36 22.93 2.16 31.19 21.30 -0.45 30.40 21.26 -1.41 31.74 22.65 0.08 33.18 22.92 -0.40 3 0 18.16-999 ?-999 ?-999 ? K K A 201 mALA~A 24 31.63 20.20 0.16 32.28 20.39 0.90 29.68 18.63 0.02 29.00 17.97 -0.78 31.19 18.86 -0.23 32.00 17.83 0.53 2 0 21.39-999 ?-999 ?-999 ? K K A 201 mGLU~A 25 29.18 19.17 1.14 29.87 19.60 1.71 26.90 19.74 0.38 25.87 19.19 -0.01 27.76 19.12 1.49 27.49 19.84 2.82 2 0 20.72-999 ?-999 ?-999 ? K K A 201 mLEU~A 26 27.38 20.84 -0.16 28.25 21.15 0.24 26.95 20.91 -2.63 26.55 21.47 -3.67 26.69 21.53 -1.24 27.09 23.02 -1.20 3 0 20.62-999 ?-999 ?-999 ? K K A 201 mGLY.A 27 27.63 19.76 -2.65 27.91 19.44 -1.75 28.86 19.75 -4.88 28.78 19.50 -6.08 27.94 19.03 -3.90-999.99-999.99-999.99 1 0 23.89-999 ?-999 ?-999 ? K K A 201 mLEU.A 28 29.69 20.66 -4.38 29.61 20.77 -3.39 31.98 20.72 -5.30 32.38 20.08 -4.33 30.64 21.42 -5.23 30.81 22.84 -4.73 3 0 22.80-999 ?-999 ?-999 ? K K A 201 mASN^A 29 32.65 20.82 -6.46 32.14 21.27 -7.19 35.05 21.32 -6.14 34.88 22.50 -6.37 34.01 20.30 -6.61 34.28 19.92 -8.06 2 0 24.59-999 ?-999 ?-999 ? K K A 201 mILE^A 30 36.09 20.85 -5.45 36.02 19.89 -5.20 38.29 21.66 -6.18 39.01 20.67 -6.27 37.22 21.74 -5.11 37.85 21.38 -3.73 3 0 23.00-999 ?-999 ?-999 ? K K A 201 mASP^A 31 38.41 22.68 -7.03 37.78 23.44 -6.86 40.81 23.00 -7.59 41.81 22.50 -8.09 39.40 22.64 -8.10 38.96 23.60 -9.19 2 0 25.29-999 ?-999 ?-999 ? K K A 201 mASP^A 32 40.87 23.90 -6.62 39.98 24.30 -6.40 41.85 24.83 -4.60 40.75 25.36 -4.35 42.15 24.24 -5.96 43.00 25.22 -6.81 2 0 23.75-999 ?-999 ?-999 ? K K A 201 mILE^A 33 42.83 24.76 -3.70 43.66 24.33 -4.05 44.03 25.72 -1.81 45.06 25.20 -2.20 42.67 25.27 -2.34 42.06 24.20 -1.43 3 0 20.86-999 ?-999 ?-999 ? K K A 201 mSER^A 34 44.02 26.72 -0.93 43.10 27.07 -0.73 44.90 27.78 1.02 43.80 28.27 1.24 45.24 27.24 -0.33 45.81 28.38 -1.17 2 0 20.06-999 ?-999 ?-999 ? K K A 201 mGLN^A 35 45.85 27.71 1.95 46.70 27.28 1.66 46.90 28.90 3.76 48.01 28.43 3.48 45.62 28.22 3.29 45.20 27.09 4.24 2 0 17.90-999 ?-999 ?-999 ? K K A 201 mTHR^A 36 46.74 30.05 4.42 45.79 30.28 4.63 47.65 31.52 6.20 46.63 32.19 6.39 47.89 30.89 4.82 48.11 32.06 3.78 2 0 18.05-999 ?-999 ?-999 ? K K A 201 mVAL^A 37 48.57 31.34 7.15 49.20 30.59 6.98 49.20 33.57 7.90 50.25 33.60 7.26 48.59 32.22 8.34 49.40 31.63 9.56 3 0 17.27-999 ?-999 ?-999 ? K K A 201 mLEU^A 38 48.52 34.67 8.23 47.73 34.48 8.81 48.73 36.94 9.00 47.59 37.16 9.49 48.90 36.02 7.81 47.95 36.47 6.67 3 0 17.15-999 ?-999 ?-999 ? K K A 201 mASP.A 39 49.85 37.43 9.52 50.69 37.23 9.00 49.16 37.32 11.82 49.58 36.19 12.01 49.85 38.21 10.74 49.14 39.56 10.51 2 0 17.73-999 ?-999 ?-999 ? K K A 201 mGLU.A 40 48.11 37.81 12.49 47.83 38.72 12.19 46.22 36.28 13.04 45.41 35.77 13.82 47.44 37.08 13.56 46.99 38.06 14.65 2 0 15.33-999 ?-999 ?-999 ? K K A 201 mTYR^A 41 46.10 36.19 11.72 46.89 36.56 11.23 45.25 34.33 10.29 46.37 34.19 9.82 44.91 35.61 11.07 44.23 36.67 10.18 3 0 12.74-999 ?-999 ?-999 ? K K A 201 mPHE^A 42 44.30 33.37 10.25 43.54 33.55 10.87 43.46 32.44 8.24 42.32 32.87 8.45 44.37 32.17 9.38 43.82 30.92 10.09 3 0 13.13-999 ?-999 ?-999 ? K K A 201 mTHR^A 43 43.93 32.17 7.02 44.80 31.66 7.02 43.13 31.43 4.83 44.03 30.62 4.77 43.21 32.59 5.81 43.96 33.71 5.16 2 0 13.11-999 ?-999 ?-999 ? K K A 201 mMETA 44 42.06 31.34 4.06 41.42 32.10 4.11 41.14 30.57 1.96 40.19 31.34 2.05 41.90 30.17 3.21 41.17 29.08 4.02 2 0 14.40-999 ?-999 ?-999 ? K K A 201 mMETA 45 41.60 30.10 0.80 42.46 29.59 0.86 40.70 29.04 -1.22 41.57 28.14 -1.20 40.89 30.34 -0.45 41.63 31.37 -1.28 2 0 16.22-999 ?-999 ?-999 ? K K A 201 mALA^A 46 39.54 28.88 -1.84 38.90 29.64 -1.69 38.56 28.10 -3.96 37.77 29.04 -3.95 39.26 27.68 -2.66 38.38 26.72 -1.87 2 0 18.33-999 ?-999 ?-999 ? K K A 201 mVAL^A 47 38.92 27.48 -5.07 39.73 26.90 -4.97 37.31 26.38 -6.37 37.82 25.26 -6.17 38.17 27.65 -6.30 39.10 27.76 -7.53 3 0 21.00-999 ?-999 ?-999 ? K K A 201 mVAL^A 48 36.02 26.59 -6.58 35.78 27.55 -6.73 34.26 25.55 -7.87 34.27 26.56 -8.56 35.04 25.51 -6.58 34.09 25.58 -5.37 3 0 21.59-999 ?-999 ?-999 ? K K A 201 mSER^A 49 33.63 24.43 -8.21 33.74 23.67 -7.58 31.74 23.30 -9.34 31.73 22.44 -8.42 32.83 24.37 -9.44 33.74 24.12 -10.65 2 0 24.45-999 ?-999 ?-999 ? K K A 201 mSER^A 50 30.79 23.39 -10.26 30.83 24.22 -10.80 29.42 22.24 -11.92 29.46 23.23 -12.68 29.79 22.34 -10.44 28.56 22.63 -9.56 2 0 26.47-999 ?-999 ?-999 ? K K A 201 mASP.A 51 29.02 21.04 -12.32 29.06 20.34 -11.60 27.12 21.23 -13.88 26.57 21.08 -14.97 28.56 20.78 -13.68 28.69 19.30 -14.01 2 0 30.15-999 ?-999 ?-999 ? K K A 201 mGLU.A 52 26.53 21.77 -12.83 27.09 21.79 -12.00 25.11 23.72 -12.41 25.91 24.12 -11.56 25.17 22.29 -12.89 24.25 21.44 -12.03 2 0 29.34-999 ?-999 ?-999 ? K K A 201 mLYS.A 53 24.16 24.49 -12.94 23.58 24.02 -13.62 23.61 25.89 -11.10 22.92 24.98 -10.64 24.00 25.89 -12.55 22.96 26.61 -13.40 2 0 27.79-999 ?-999 ?-999 ? K K A 201 mGLN.A 54 24.07 26.90 -10.36 24.62 27.58 -10.86 23.10 28.32 -8.71 23.00 29.18 -9.61 23.80 26.99 -8.95 25.09 26.91 -8.11 2 0 24.32-999 ?-999 ?-999 ? K K A 201 mASP~A 55 22.65 28.51 -7.48 22.80 27.74 -6.86 22.93 30.52 -6.20 23.00 30.22 -5.01 21.99 29.76 -7.11 20.68 29.46 -6.39 2 0 22.51-999 ?-999 ?-999 ? K K A 201 mPHE~A 56 23.63 31.53 -6.73 23.44 31.74 -7.69 23.96 32.98 -4.73 24.60 33.16 -3.68 24.59 32.24 -5.89 25.48 33.20 -6.72 3 0 19.71-999 ?-999 ?-999 ? K K A 201 mTHR~A 57 22.73 33.44 -4.90 22.35 33.33 -5.82 22.00 33.13 -2.58 22.28 33.55 -1.45 22.02 34.06 -3.79 20.61 34.51 -4.18 2 0 18.76-999 ?-999 ?-999 ? K K A 201 mTYR~A 58 21.64 31.88 -2.85 21.43 31.70 -3.81 22.95 30.56 -1.25 23.15 30.63 -0.02 21.55 30.86 -1.82 20.91 29.59 -2.38 3 0 18.18-999 ?-999 ?-999 ? K K A 201 mLEU~A 59 23.91 30.26 -2.14 23.59 30.29 -3.09 25.96 30.98 -0.90 26.57 30.65 0.13 25.30 29.93 -1.76 26.16 29.60 -2.98 3 0 16.57-999 ?-999 ?-999 ? K K A 201 mARG~A 60 25.82 32.25 -1.30 25.30 32.37 -2.15 25.84 33.40 0.90 26.62 33.50 1.89 26.38 33.35 -0.54 26.16 34.68 -1.30 2 0 13.98-999 ?-999 ?-999 ? K K A 201 mASN~A 61 24.52 33.29 1.04 24.02 33.19 0.18 24.25 32.08 3.16 24.41 32.15 4.37 23.88 33.30 2.35 22.37 33.40 2.20 2 0 12.99-999 ?-999 ?-999 ? K K A 201 mGLU~A 62 24.38 30.94 2.49 24.26 31.02 1.50 26.10 29.69 3.70 26.33 29.33 4.85 24.65 29.68 3.16 24.35 28.54 2.17 2 0 13.36-999 ?-999 ?-999 ? K K A 201 mPHE~A 63 27.06 30.13 2.88 26.73 30.36 1.96 28.65 31.30 4.42 29.40 31.09 5.38 28.47 30.25 3.33 29.44 30.52 2.17 3 0 11.17-999 ?-999 ?-999 ? K K A 201 mGLU~A 64 27.98 32.43 4.25 27.47 32.49 3.39 27.51 32.93 6.60 28.18 33.11 7.64 28.00 33.49 5.25 27.11 34.65 4.78 2 0 8.34-999 ?-999 ?-999 ? K K A 201 mALA~A 65 26.34 32.29 6.59 25.92 32.22 5.69 26.67 30.65 8.45 26.90 30.67 9.64 25.77 31.73 7.84 24.30 31.21 7.62 2 0 8.96-999 ?-999 ?-999 ? K K A 201 mPHE~A 66 27.19 29.74 7.62 26.86 29.83 6.68 29.45 29.32 8.67 29.89 28.89 9.75 28.17 28.71 8.06 28.53 27.75 6.90 3 0 9.58-999 ?-999 ?-999 ? K K A 201 mGLY~A 67 30.03 30.32 8.01 29.58 30.53 7.14 30.96 31.54 9.93 31.75 31.33 10.84 31.21 31.05 8.52-999.99-999.99-999.99 1 0 6.47-999 ?-999 ?-999 ? K K A 201 mGLN~A 68 29.80 32.16 10.13 29.25 32.27 9.31 29.46 31.53 12.56 29.89 31.80 13.68 29.41 32.61 11.47 28.02 33.20 11.42 2 0 4.85-999 ?-999 ?-999 ? K K A 201 mTHR~A 69 29.05 30.31 12.23 28.72 30.22 11.29 30.53 28.88 13.64 30.71 28.33 14.74 29.10 29.21 13.19 28.44 27.90 12.67 2 0 8.10-999 ?-999 ?-999 ? K K A 201 mLEU~A 70 31.53 29.23 12.81 31.22 29.72 11.99 33.79 30.15 13.43 35.01 30.02 13.58 32.94 28.94 13.07 33.58 28.22 11.87 3 0 7.76-999 ?-999 ?-999 ? K K A 201 mASN.A 71 33.14 31.30 13.57 32.15 31.21 13.46 34.67 33.08 12.75 35.71 33.64 13.02 33.76 32.58 13.86 34.46 32.56 15.23 2 0 4.75-999 ?-999 ?-999 ? K K A 201 mVAL.A 72 34.26 32.88 11.49 33.37 32.43 11.40 34.17 34.00 9.33 32.96 33.81 9.31 35.07 33.32 10.36 35.83 32.14 9.70 3 0 4.53-999 ?-999 ?-999 ? K K A 201 mLYS^A 73 34.77 34.83 8.49 35.76 34.90 8.61 34.23 34.81 6.18 35.37 34.57 5.82 34.02 35.57 7.50 34.57 37.00 7.40 2 0 4.73-999 ?-999 ?-999 ? K K A 201 mILE^A 74 33.13 34.40 5.51 32.27 34.61 5.97 32.52 34.47 3.09 31.32 34.78 3.17 33.23 33.72 4.22 32.73 32.23 4.28 3 0 8.11-999 ?-999 ?-999 ? K K A 201 mASN^A 75 33.27 34.68 2.01 34.21 34.34 2.10 32.83 34.32 -0.32 33.70 33.44 -0.36 32.77 35.33 0.83 33.62 36.56 0.50 2 0 11.01-999 ?-999 ?-999 ? K K A 201 mILE^A 76 31.90 34.46 -1.25 31.20 35.14 -1.06 31.70 34.61 -3.61 30.79 35.44 -3.56 31.94 33.66 -2.45 30.97 32.47 -2.40 3 0 14.50-999 ?-999 ?-999 ? K K A 201 mGLN^A 77 32.51 34.45 -4.66 33.13 33.67 -4.56 32.34 34.42 -7.05 33.16 33.53 -7.23 32.50 35.31 -5.83 33.86 36.04 -5.86 2 0 17.63-999 ?-999 ?-999 ? K K A 201 mSER^A 78 31.34 34.67 -7.92 30.69 35.37 -7.64 32.43 34.26 -10.07 32.84 35.41 -10.18 31.25 33.94 -9.16 29.97 34.29 -9.92 2 0 21.11-999 ?-999 ?-999 ? K K A 201 mALA.A 79 32.93 33.24 -10.77 32.47 32.37 -10.59 33.65 34.07 -12.96 34.53 34.48 -13.72 34.04 33.38 -11.69 34.66 32.02 -12.00 2 0 23.73-999 ?-999 ?-999 ? K K A 201 mALA~A 80 32.33 34.17 -13.21 31.78 33.67 -12.54 32.21 36.40 -14.40 32.15 37.03 -15.45 31.75 34.92 -14.32 30.25 34.83 -14.26 2 0 26.13-999 ?-999 ?-999 ? K K A 201 mILE~A 81 32.66 36.94 -13.27 32.57 36.33 -12.48 34.48 38.47 -14.06 34.70 39.54 -14.65 33.22 38.29 -13.18 33.43 38.66 -11.68 3 0 25.02-999 ?-999 ?-999 ? K K A 201 mPHE~A 82 35.26 37.40 -14.21 34.91 36.58 -13.76 36.39 36.95 -16.43 37.24 37.27 -17.28 36.50 37.44 -14.98 37.59 36.69 -14.20 3 0 27.09-999 ?-999 ?-999 ? K K A 201 mGLU.A 83 35.35 36.17 -16.73 34.71 36.05 -15.97 33.71 35.60 -18.50 32.87 34.87 -17.97 35.17 35.57 -18.05 35.67 34.12 -18.05 2 0 29.97-999 ?-999 ?-999 ? K K A 201 mALA.B -1 38.89 8.85 15.94 38.96 9.83 16.13 39.74 6.90 14.56 40.35 5.82 14.68 38.78 7.38 15.66 37.34 7.01 15.30 2 0 30.16-999 ?-999 ?-999 ? K K A 201 mMETB 1 39.83 7.64 13.48 39.20 8.42 13.44 41.47 8.61 12.06 40.83 9.66 11.97 40.78 7.31 12.44 40.08 6.68 11.22 2 0 30.48-999 ?-999 ?-999 ? K K A 201 mLYS.B 2 42.78 8.54 11.84 43.20 7.67 12.10 44.55 9.08 10.31 45.16 8.03 10.60 43.51 9.65 11.25 44.14 10.50 12.35 2 0 29.18-999 ?-999 ?-999 ? K K A 201 mALA.B 3 44.78 9.78 9.20 44.27 10.64 9.14 46.33 10.44 7.38 45.80 11.55 7.32 45.71 9.31 8.18 44.99 8.33 7.22 2 0 30.61-999 ?-999 ?-999 ? K K A 201 mILE.B 4 47.44 10.13 6.72 47.79 9.21 6.94 47.98 10.44 4.40 48.34 9.28 4.17 48.10 11.03 5.78 49.62 11.25 6.11 3 0 30.64-999 ?-999 ?-999 ? K K A 201 mILE.B 5 47.50 11.24 3.46 47.20 12.13 3.80 48.46 11.62 1.28 48.52 12.84 1.39 47.41 10.83 2.06 45.99 11.09 1.51 3 0 31.41-999 ?-999 ?-999 ? K K A 201 mTHR.B 6 49.32 10.93 0.51 49.20 9.93 0.56 50.03 11.33 -1.77 49.68 10.23 -2.15 50.34 11.59 -0.31 51.76 11.04 0.00 2 0 33.12-999 ?-999 ?-999 ? K K A 201 mVAL.B 7 50.15 12.36 -2.59 50.46 13.21 -2.15 51.02 12.77 -4.80 51.51 13.88 -4.52 49.86 12.22 -4.00 48.57 13.00 -4.41 3 0 33.93-999 ?-999 ?-999 ? K K A 201 mVAL.B 8 51.44 12.02 -5.79 50.94 11.15 -5.87 52.15 12.09 -8.10 51.69 10.99 -8.39 52.54 12.42 -6.69 53.89 11.70 -6.38 3 0 36.55-999 ?-999 ?-999 ? K K A 201 mGLY.B 9 52.33 13.06 -8.99 52.56 13.96 -8.62 52.88 13.86 -11.20 53.48 14.76 -10.63 52.19 12.78 -10.40-999.99-999.99-999.99 1 0 38.15-999 ?-999 ?-999 ? K K A 201 mLYS.B 10 52.76 13.79 -12.52 52.16 13.07 -12.85 52.67 15.99 -13.69 53.22 17.03 -14.13 53.47 14.73 -13.38 53.89 14.04 -14.67 2 0 39.49-999 ?-999 ?-999 ? K K A 201 mASP.B 11 51.36 15.91 -13.49 51.07 15.07 -13.04 49.33 17.18 -12.92 48.65 16.22 -12.58 50.46 16.99 -13.91 49.92 16.65 -15.30 2 0 37.07-999 ?-999 ?-999 ? K K A 201 mLYS.B 12 49.10 18.41 -12.47 49.66 19.12 -12.91 46.72 18.91 -11.96 45.75 18.94 -11.19 48.12 18.66 -11.43 48.53 19.82 -10.52 2 0 33.32-999 ?-999 ?-999 ? K K A 201 mSER.B 13 46.61 19.11 -13.27 47.48 19.10 -13.77 44.24 18.32 -13.37 44.34 17.12 -13.61 45.29 19.33 -13.90 45.41 19.26 -15.42 2 0 33.55-999 ?-999 ?-999 ? K K A 201 mGLY~B 14 43.28 18.81 -12.59 43.40 19.77 -12.35 42.45 17.18 -10.91 41.56 16.50 -10.37 42.16 17.99 -12.15-999.99-999.99-999.99 1 0 31.85-999 ?-999 ?-999 ? K K A 201 mILE~B 15 43.69 17.22 -10.45 44.29 17.89 -10.88 43.45 16.69 -8.02 42.95 15.83 -7.27 44.08 16.32 -9.37 45.60 16.18 -9.26 3 0 31.57-999 ?-999 ?-999 ? K K A 201 mVAL~B 16 43.49 17.98 -7.68 43.96 18.57 -8.32 41.34 18.06 -6.36 40.84 17.58 -5.33 42.85 18.41 -6.43 43.09 19.92 -6.17 3 0 27.80-999 ?-999 ?-999 ? K K A 201 mALA~B 17 40.61 18.26 -7.45 41.11 18.65 -8.23 38.99 16.43 -7.33 38.16 15.95 -6.53 39.18 17.93 -7.47 38.49 18.49 -8.76 2 0 27.65-999 ?-999 ?-999 ? K K A 201 mGLY~B 18 39.76 15.68 -8.11 40.39 16.19 -8.70 39.91 13.65 -6.69 39.08 12.92 -6.14 39.67 14.21 -8.08-999.99-999.99-999.99 1 0 30.80-999 ?-999 ?-999 ? K K A 201 mVAL~B 19 41.04 14.01 -6.11 41.60 14.67 -6.62 40.52 13.96 -3.68 40.06 13.17 -2.88 41.41 13.44 -4.82 42.93 13.62 -4.55 3 0 29.89-999 ?-999 ?-999 ? K K A 201 mSER~B 20 40.22 15.27 -3.64 40.59 15.83 -4.38 37.97 15.25 -2.66 37.28 15.01 -1.66 39.38 15.80 -2.54 39.37 17.33 -2.52 2 0 26.20-999 ?-999 ?-999 ? K K A 201 mGLY~B 21 37.55 15.02 -3.91 38.21 15.31 -4.61 36.16 12.96 -3.77 35.16 12.58 -3.14 36.26 14.41 -4.22-999.99-999.99-999.99 1 0 27.61-999 ?-999 ?-999 ? K K A 201 mLYS~B 22 37.22 12.19 -4.02 37.93 12.63 -4.58 37.33 10.76 -2.01 36.67 9.91 -1.40 37.34 10.81 -3.54 38.60 10.14 -4.08 2 0 30.38-999 ?-999 ?-999 ? K K A 201 mILE~B 23 38.09 11.65 -1.39 38.65 12.22 -1.99 36.67 11.93 0.63 36.27 11.21 1.54 38.09 11.75 0.07 39.03 12.86 0.57 3 0 28.04-999 ?-999 ?-999 ? K K A 201 mALA~B 24 35.91 12.87 0.08 36.37 13.39 -0.64 33.59 11.94 0.23 32.70 11.65 1.05 34.54 13.12 0.50 34.02 14.38 -0.14 2 0 26.10-999 ?-999 ?-999 ? K K A 201 mGLU~B 25 33.77 11.28 -0.92 34.50 11.67 -1.49 33.10 8.99 -0.24 32.13 8.28 0.06 32.98 10.10 -1.29 33.48 9.53 -2.63 2 0 29.51-999 ?-999 ?-999 ? K K A 201 mLEU~B 26 34.30 8.91 0.34 34.96 9.57 0.00 34.24 8.39 2.80 34.55 7.71 3.78 34.61 7.94 1.38 36.09 7.59 1.31 3 0 30.53-999 ?-999 ?-999 ? K K A 201 mGLY.B 27 33.58 9.54 2.91 33.42 9.99 2.03 34.26 10.54 5.14 34.06 10.57 6.36 33.14 10.08 4.19-999.99-999.99-999.99 1 0 27.55-999 ?-999 ?-999 ? K K A 201 mLEU.B 28 35.42 10.90 4.59 35.42 10.86 3.59 36.59 12.82 5.47 36.19 13.49 4.50 36.57 11.30 5.41 37.86 10.75 4.81 3 0 26.40-999 ?-999 ?-999 ? K K A 201 mASN^B 29 37.00 13.37 6.61 37.13 12.72 7.36 38.66 15.19 6.32 39.63 14.46 6.60 37.25 14.80 6.74 36.96 15.28 8.18 2 0 22.88-999 ?-999 ?-999 ? K K A 201 mILE^B 30 38.77 16.32 5.65 37.89 16.72 5.39 40.47 17.88 6.44 39.95 18.98 6.52 40.08 16.91 5.34 40.08 17.63 3.99 3 0 22.11-999 ?-999 ?-999 ? K K A 201 mASP^B 31 41.36 17.46 7.33 41.69 16.52 7.19 42.81 19.40 7.96 42.88 20.51 8.52 41.81 18.34 8.42 42.42 17.48 9.51 2 0 20.85-999 ?-999 ?-999 ? K K A 201 mASP^B 32 43.61 19.03 6.97 43.42 18.12 6.60 45.10 19.41 5.12 44.91 18.23 4.80 44.67 19.92 6.49 45.84 19.95 7.49 2 0 21.43-999 ?-999 ?-999 ? K K A 201 mILE^B 33 45.64 20.31 4.31 45.79 21.21 4.73 47.10 20.97 2.45 47.24 22.11 2.93 45.99 20.02 2.94 44.71 20.04 2.02 3 0 23.25-999 ?-999 ?-999 ? K K A 201 mSER^B 34 47.94 20.47 1.55 47.74 19.53 1.28 49.37 20.70 -0.35 49.09 19.55 -0.61 49.04 21.25 1.03 50.26 21.14 1.93 2 0 25.15-999 ?-999 ?-999 ? K K A 201 mGLN^B 35 49.92 21.54 -1.22 50.01 22.47 -0.88 51.65 21.81 -2.92 51.90 22.90 -2.44 50.35 21.12 -2.56 49.31 21.46 -3.62 2 0 27.78-999 ?-999 ?-999 ? K K A 201 mTHR^B 36 52.47 21.18 -3.76 52.21 20.23 -3.93 53.91 21.29 -5.73 53.70 20.12 -5.96 53.65 21.84 -4.35 54.94 21.58 -3.54 2 0 30.58-999 ?-999 ?-999 ? K K A 201 mVAL^B 37 54.39 22.14 -6.64 54.24 23.10 -6.40 56.55 21.42 -7.55 57.24 22.24 -6.93 55.08 21.73 -7.88 55.08 22.84 -8.93 3 0 33.58-999 ?-999 ?-999 ? K K A 201 mLEU^B 38 57.05 20.27 -8.01 56.41 19.76 -8.58 59.06 19.16 -8.89 58.64 18.08 -9.29 58.41 19.83 -7.68 58.37 18.83 -6.51 3 0 36.65-999 ?-999 ?-999 ? K K A 201 mASP.B 39 60.08 19.80 -9.47 60.38 20.61 -8.98 59.55 19.22 -11.79 58.85 20.20 -12.06 60.67 19.33 -10.72 61.44 18.02 -10.47 2 0 40.14-999 ?-999 ?-999 ? K K A 201 mGLU.B 40 59.33 18.05 -12.38 59.92 17.31 -12.06 57.02 17.41 -12.78 56.08 17.00 -13.48 58.31 17.93 -13.41 58.79 17.00 -14.52 2 0 40.75-999 ?-999 ?-999 ? K K A 201 mTYR^B 41 56.97 17.47 -11.45 57.72 18.00 -11.04 55.12 17.80 -9.87 55.57 18.89 -9.53 55.95 16.82 -10.66 56.59 15.85 -9.69 3 0 38.15-999 ?-999 ?-999 ? K K A 201 mPHE^B 42 53.90 17.36 -9.57 53.65 16.51 -10.03 52.86 17.09 -7.51 52.77 15.86 -7.71 53.00 18.05 -8.66 51.65 18.27 -9.31 3 0 34.51-999 ?-999 ?-999 ? K K A 201 mTHR^B 43 52.81 17.63 -6.30 52.92 18.62 -6.27 51.52 17.40 -4.26 51.35 18.61 -4.20 52.59 16.78 -5.14 53.87 16.61 -4.32 2 0 33.04-999 ?-999 ?-999 ? K K A 201 mMETB 44 50.76 16.55 -3.58 50.86 15.58 -3.79 49.81 16.19 -1.43 50.04 14.99 -1.56 49.87 17.10 -2.60 48.47 17.42 -3.17 2 0 29.93-999 ?-999 ?-999 ? K K A 201 mMETB 45 49.58 16.77 -0.27 49.61 17.77 -0.27 48.10 16.44 1.66 47.78 17.64 1.66 49.31 15.95 0.88 50.55 15.86 1.74 2 0 28.89-999 ?-999 ?-999 ? K K A 201 mALA^B 46 47.40 15.49 2.26 47.76 14.56 2.12 46.23 14.91 4.33 46.59 13.73 4.29 46.22 15.79 3.07 44.94 15.56 2.24 2 0 26.51-999 ?-999 ?-999 ? K K A 201 mVAL^B 47 45.87 15.52 5.44 45.80 16.51 5.35 44.08 14.66 6.78 43.34 15.65 6.70 45.60 14.80 6.67 46.21 15.52 7.87 3 0 26.04-999 ?-999 ?-999 ? K K A 201 mVAL^B 48 43.63 13.42 6.94 44.34 12.72 7.07 41.88 12.38 8.20 42.79 11.81 8.88 42.22 13.13 6.93 41.79 12.30 5.67 3 0 25.93-999 ?-999 ?-999 ? K K A 201 mSER^B 49 40.59 12.39 8.52 40.01 12.92 7.91 38.61 11.29 9.52 37.87 11.75 8.60 40.09 11.68 9.67 40.27 12.58 10.90 2 0 26.17-999 ?-999 ?-999 ? K K A 201 mSER^B 50 38.18 10.45 10.46 38.89 10.11 11.07 36.49 9.72 12.02 37.37 9.23 12.74 36.78 10.08 10.58 36.46 8.88 9.68 2 0 26.89-999 ?-999 ?-999 ? K K A 201 mASP.B 51 35.25 9.92 12.45 34.65 10.39 11.79 34.53 7.97 13.87 34.19 7.45 14.93 34.84 9.46 13.78 33.63 10.26 14.27 2 0 27.29-999 ?-999 ?-999 ? K K A 201 mGLU.B 52 34.63 7.29 12.75 34.90 7.83 11.95 35.63 5.14 12.32 36.41 5.64 11.51 34.37 5.87 12.71 33.28 5.58 11.69 2 0 30.77-999 ?-999 ?-999 ? K K A 201 mLYS.B 53 35.81 3.94 12.90 35.16 3.73 13.62 36.81 2.81 10.96 35.72 2.71 10.39 36.90 3.05 12.46 36.84 1.70 13.16 2 0 33.83-999 ?-999 ?-999 ? K K A 201 mGLN.B 54 37.98 2.71 10.34 38.78 2.76 10.94 38.92 1.29 8.63 39.66 0.82 9.50 38.06 2.54 8.90 38.75 3.75 8.25 2 0 34.63-999 ?-999 ?-999 ? K K A 201 mASP~B 55 38.83 0.79 7.41 38.21 1.27 6.79 40.71 0.08 6.10 40.46 0.29 4.91 39.60 -0.39 7.05 38.71 -1.43 6.39 2 0 37.96-999 ?-999 ?-999 ? K K A 201 mPHE~B 56 41.93 0.22 6.65 42.00 0.00 7.62 43.39 -0.25 4.67 43.90 0.21 3.65 43.04 0.66 5.83 44.27 0.98 6.69 3 0 37.95-999 ?-999 ?-999 ? K K A 201 mTHR~B 57 43.12 -1.55 4.82 42.76 -1.80 5.72 42.54 -2.10 2.49 43.08 -2.00 1.38 43.34 -2.50 3.72 43.04 -3.95 4.16 2 0 41.40-999 ?-999 ?-999 ? K K A 201 mTYR~B 58 41.26 -1.83 2.72 40.99 -1.96 3.67 40.72 0.01 1.18 40.82 0.21 -0.03 40.34 -1.38 1.70 38.90 -1.34 2.26 3 0 40.07-999 ?-999 ?-999 ? K K A 201 mLEU~B 59 40.93 0.96 2.10 40.79 0.65 3.05 42.59 2.41 0.83 42.63 3.16 -0.15 41.33 2.33 1.69 41.46 3.26 2.89 3 0 36.82-999 ?-999 ?-999 ? K K A 201 mARG~B 60 43.65 1.68 1.22 43.54 1.15 2.06 44.58 1.24 -0.98 45.03 1.88 -1.98 44.86 1.69 0.43 45.92 0.73 1.04 2 0 38.78-999 ?-999 ?-999 ? K K A 201 mASN~B 61 43.85 0.13 -1.09 43.56 -0.27 -0.23 42.66 0.56 -3.21 42.83 0.73 -4.43 43.52 -0.40 -2.42 42.82 -1.77 -2.32 2 0 41.16-999 ?-999 ?-999 ? K K A 201 mGLU~B 62 41.69 1.18 -2.52 41.67 0.96 -1.54 41.51 3.35 -3.67 41.35 3.76 -4.82 40.76 2.10 -3.18 39.62 2.44 -2.21 2 0 38.51-999 ?-999 ?-999 ? K K A 201 mPHE~B 63 42.36 3.93 -2.83 42.43 3.54 -1.91 44.12 4.76 -4.42 44.41 5.59 -5.30 43.11 5.09 -3.32 43.80 5.82 -2.17 3 0 36.55-999 ?-999 ?-999 ? K K A 201 mGLU~B 64 44.66 3.55 -4.38 44.33 2.98 -3.63 44.97 3.02 -6.73 45.46 3.55 -7.75 45.65 3.15 -5.39 46.35 1.85 -4.99 2 0 39.87-999 ?-999 ?-999 ? K K A 201 mALA~B 65 43.86 2.28 -6.76 43.63 1.85 -5.88 42.59 3.48 -8.49 42.66 3.73 -9.70 43.07 2.14 -7.97 41.89 1.17 -7.75 2 0 41.13-999 ?-999 ?-999 ? K K A 201 mPHE~B 66 42.09 4.35 -7.60 42.07 4.02 -6.66 42.73 6.53 -8.66 42.51 7.19 -9.70 41.62 5.69 -8.01 40.99 6.47 -6.83 3 0 37.84-999 ?-999 ?-999 ? K K A 201 mGLY~B 67 43.92 6.50 -8.04 43.90 5.98 -7.18 45.47 6.79 -9.99 45.75 7.66 -10.80 45.14 7.15 -8.55-999.99-999.99-999.99 1 0 37.99-999 ?-999 ?-999 ? K K A 201 mGLN~B 68 45.39 5.51 -10.32 45.12 4.91 -9.56 44.77 5.67 -12.70 45.23 6.04 -13.77 45.68 5.01 -11.66 45.58 3.49 -11.69 2 0 41.52-999 ?-999 ?-999 ? K K A 201 mTHR~B 69 43.50 5.84 -12.36 43.26 5.46 -11.46 42.95 7.98 -13.56 42.56 8.49 -14.62 42.53 6.52 -13.22 41.08 6.49 -12.64 2 0 40.40-999 ?-999 ?-999 ? K K A 201 mLEU~B 70 43.73 8.63 -12.68 43.97 8.07 -11.89 45.67 10.11 -13.17 46.21 11.22 -13.26 44.18 10.01 -12.86 43.90 10.86 -11.61 3 0 38.13-999 ?-999 ?-999 ? K K A 201 mASN.B 71 46.34 8.97 -13.34 45.77 8.16 -13.24 48.61 9.55 -12.50 49.57 10.28 -12.75 47.77 8.92 -13.63 48.07 9.55 -15.02 2 0 40.62-999 ?-999 ?-999 ? K K A 201 mVAL.B 72 48.21 9.30 -11.25 47.33 8.81 -11.19 49.18 8.53 -9.07 48.41 7.56 -9.07 48.99 9.70 -10.07 48.37 10.93 -9.34 3 0 38.46-999 ?-999 ?-999 ? K K A 201 mLYS^B 73 50.18 8.63 -8.21 50.76 9.43 -8.31 49.84 8.12 -5.90 50.29 9.15 -5.42 50.38 7.60 -7.20 51.87 7.27 -7.03 2 0 39.08-999 ?-999 ?-999 ? K K A 201 mILE^B 74 48.87 7.42 -5.34 48.58 6.62 -5.87 48.61 6.77 -2.98 48.31 5.61 -3.17 48.28 7.82 -4.05 46.76 8.03 -4.16 3 0 36.52-999 ?-999 ?-999 ? K K A 201 mASN^B 75 49.21 7.21 -1.87 49.47 8.18 -1.91 48.56 6.92 0.41 48.28 8.11 0.48 49.46 6.38 -0.69 50.95 6.49 -0.26 2 0 36.91-999 ?-999 ?-999 ? K K A 201 mILE^B 76 48.11 6.03 1.28 48.27 5.08 1.03 48.10 5.69 3.61 48.28 4.47 3.51 47.43 6.47 2.51 45.85 6.30 2.49 3 0 34.96-999 ?-999 ?-999 ? K K A 201 mGLN^B 77 48.50 6.42 4.64 48.29 7.39 4.57 48.44 6.24 7.02 48.19 7.42 7.21 49.19 5.82 5.76 50.60 6.37 5.80 2 0 35.62-999 ?-999 ?-999 ? K K A 201 mSER^B 78 48.15 5.29 7.91 48.38 4.36 7.60 48.46 6.51 10.04 49.69 6.41 9.95 47.55 5.60 9.21 47.28 4.32 9.99 2 0 34.63-999 ?-999 ?-999 ? K K A 201 mALA.B 79 47.86 7.37 10.86 46.86 7.38 10.78 49.42 7.39 12.78 50.46 7.85 13.29 48.61 8.22 11.79 47.69 9.20 12.52 2 0 32.73-999 ?-999 ?-999 ? K K A 201 mALA~B 80 48.98 6.15 13.02 48.13 5.93 12.53 51.15 5.01 13.50 52.04 4.89 14.35 49.69 5.21 13.92 48.97 3.87 14.01 2 0 35.95-999 ?-999 ?-999 ? K K A 201 mILE~B 81 51.40 4.98 12.19 50.63 5.18 11.60 53.77 5.77 11.97 54.94 5.46 12.13 52.74 4.66 11.72 52.77 4.13 10.25 3 0 37.92-999 ?-999 ?-999 ? K K A 201 mPHE~B 82 53.32 7.02 12.06 52.33 7.11 11.93 54.46 8.39 13.80 55.08 9.39 14.19 54.21 8.17 12.33 53.70 9.44 11.65 3 0 35.91-999 ?-999 ?-999 ? K K A 201 mGLU~B 83 54.00 7.43 14.61 53.39 6.78 14.14 55.85 7.27 16.24 56.43 8.23 16.77 54.34 7.32 16.02 53.66 6.07 16.60 2 0 36.90-999 ?-999 ?-999 ? K K A 201 mASN.C -2 48.40 50.36 17.10 48.91 49.93 17.85 46.11 51.13 16.18 45.54 50.52 17.10 47.64 50.99 15.98 48.00 50.35 14.63 2 0 21.54-999 ?-999 ?-999 ? K K A 201 mALA.C -1 45.47 51.91 15.32 46.04 52.24 14.57 43.16 51.62 14.38 41.93 51.63 14.48 44.05 52.26 15.46 43.89 53.78 15.44 2 0 20.01-999 ?-999 ?-999 ? K K A 201 mMETC 1 43.80 51.06 13.35 44.80 51.13 13.38 43.88 49.17 11.90 45.12 49.22 11.86 43.09 50.41 12.27 42.96 51.36 11.06 2 0 17.62-999 ?-999 ?-999 ? K K A 201 mLYS.C 2 43.17 48.07 11.65 42.20 48.15 11.90 42.74 46.26 10.14 41.54 46.30 10.45 43.77 46.86 11.07 44.15 45.85 12.15 2 0 15.50-999 ?-999 ?-999 ? K K A 201 mALA.C 3 43.21 45.68 9.03 44.21 45.67 8.95 43.00 43.97 7.25 44.22 43.88 7.19 42.34 45.10 8.02 41.87 46.18 7.02 2 0 13.76-999 ?-999 ?-999 ? K K A 201 mILE.C 4 42.18 43.17 6.59 41.21 43.36 6.74 42.17 42.40 4.33 40.98 42.60 4.13 42.67 42.10 5.73 42.17 40.70 6.20 3 0 13.28-999 ?-999 ?-999 ? K K A 201 mILE.C 5 43.10 42.47 3.37 44.03 42.30 3.69 42.97 41.51 1.18 43.99 40.80 1.30 42.79 42.78 1.99 43.71 43.89 1.43 3 0 15.68-999 ?-999 ?-999 ? K K A 201 mTHR.C 6 42.01 41.24 0.32 41.24 41.89 0.30 41.92 40.46 -1.95 41.10 41.35 -2.27 42.13 40.05 -0.50 41.16 38.93 -0.04 2 0 16.14-999 ?-999 ?-999 ? K K A 201 mVAL.C 7 42.69 39.82 -2.82 43.24 39.09 -2.42 42.60 38.91 -5.08 43.28 37.90 -4.80 42.70 40.17 -4.22 44.05 40.92 -4.60 3 0 19.45-999 ?-999 ?-999 ? K K A 201 mVAL.C 8 41.75 38.97 -6.12 41.27 39.85 -6.19 41.49 38.47 -8.45 40.75 39.45 -8.70 41.54 37.88 -7.06 40.19 37.13 -6.86 3 0 21.04-999 ?-999 ?-999 ? K K A 201 mGLY.C 9 42.25 37.87 -9.35 42.88 37.18 -8.98 42.69 37.06 -11.62 43.15 36.05 -11.09 42.17 38.20 -10.76-999.99-999.99-999.99 1 0 24.67-999 ?-999 ?-999 ? K K A 201 mLYS.C 10 42.69 37.26 -12.93 42.37 38.17 -13.20 44.63 36.15 -14.05 45.20 35.07 -14.24 43.11 36.21 -13.87 42.48 36.44 -15.25 2 0 27.85-999 ?-999 ?-999 ? K K A 201 mASP.C 11 45.28 37.31 -14.01 44.72 38.08 -13.70 47.45 38.11 -13.28 46.92 39.01 -12.60 46.69 37.43 -14.38 46.84 38.22 -15.67 2 0 29.89-999 ?-999 ?-999 ? K K A 201 mLYS.C 12 48.68 37.68 -13.06 49.01 36.96 -13.67 50.20 39.51 -12.42 50.67 40.28 -11.59 49.45 38.27 -11.97 50.43 37.25 -11.41 2 0 29.38-999 ?-999 ?-999 ? K K A 201 mSER.C 13 50.38 39.67 -13.74 49.91 39.00 -14.32 50.79 42.13 -13.63 49.65 42.52 -13.71 51.19 40.78 -14.24 51.17 40.85 -15.77 2 0 32.46-999 ?-999 ?-999 ? K K A 201 mGLY~C 14 51.74 42.79 -12.97 52.61 42.29 -12.91 50.75 44.19 -11.11 50.65 45.26 -10.53 51.55 44.11 -12.40-999.99-999.99-999.99 1 0 31.85-999 ?-999 ?-999 ? K K A 201 mILE~C 15 50.18 43.08 -10.66 50.45 42.24 -11.14 49.89 43.47 -8.19 49.44 44.38 -7.48 49.23 43.15 -9.53 48.30 41.89 -9.43 3 0 28.03-999 ?-999 ?-999 ? K K A 201 mVAL~C 16 50.94 42.74 -7.85 51.17 42.01 -8.49 52.14 44.47 -6.52 51.97 45.12 -5.49 51.68 43.01 -6.61 52.89 42.10 -6.44 3 0 27.53-999 ?-999 ?-999 ? K K A 201 mALA~C 17 52.71 44.99 -7.61 52.82 44.35 -8.37 51.95 47.35 -7.47 52.04 48.34 -6.73 53.13 46.39 -7.62 53.92 46.70 -8.88 2 0 30.16-999 ?-999 ?-999 ? K K A 201 mGLY~C 18 50.85 47.06 -8.18 50.88 46.20 -8.68 49.11 48.05 -6.76 48.85 49.11 -6.22 49.71 48.00 -8.17-999.99-999.99-999.99 1 0 28.88-999 ?-999 ?-999 ? K K A 201 mVAL~C 19 48.88 46.88 -6.18 49.24 46.09 -6.69 49.06 47.29 -3.77 48.62 48.10 -2.96 48.17 46.79 -4.91 47.62 45.35 -4.68 3 0 25.24-999 ?-999 ?-999 ? K K A 201 mSER~C 20 50.33 46.86 -3.72 50.57 46.20 -4.43 51.45 48.90 -2.76 51.56 49.57 -1.73 51.26 47.38 -2.68 52.63 46.65 -2.69 2 0 26.23-999 ?-999 ?-999 ? K K A 201 mGLY~C 21 51.51 49.41 -4.00 51.45 48.71 -4.71 50.42 51.62 -3.84 50.58 52.68 -3.22 51.63 50.84 -4.31-999.99-999.99-999.99 1 0 28.97-999 ?-999 ?-999 ? K K A 201 mLYS~C 22 49.21 51.08 -4.09 49.25 50.24 -4.63 47.89 51.74 -2.04 47.52 52.77 -1.45 47.96 51.69 -3.58 46.74 50.91 -4.11 2 0 26.68-999 ?-999 ?-999 ? K K A 201 mILE~C 23 48.25 50.63 -1.41 48.47 49.87 -2.02 49.24 51.67 0.65 48.88 52.37 1.59 48.32 50.56 0.07 48.75 49.15 0.54 3 0 24.33-999 ?-999 ?-999 ? K K A 201 mALA~C 24 50.44 51.83 0.07 50.63 51.17 -0.65 50.80 54.32 0.21 50.92 55.20 1.05 51.36 52.89 0.49 52.73 52.69 -0.17 2 0 27.57-999 ?-999 ?-999 ? K K A 201 mGLU~C 25 50.15 54.51 -0.94 50.13 53.70 -1.53 48.47 56.21 -0.24 48.33 57.39 0.14 49.51 55.81 -1.28 48.89 55.81 -2.69 2 0 28.98-999 ?-999 ?-999 ? K K A 201 mLEU~C 26 47.75 55.21 0.26 47.95 54.31 -0.14 47.34 55.57 2.69 46.58 55.70 3.65 46.75 55.41 1.29 45.76 54.25 1.27 3 0 26.01-999 ?-999 ?-999 ? K K A 201 mGLY.C 27 48.67 55.52 2.77 49.11 55.39 1.88 49.24 54.48 4.97 49.35 54.66 6.19 49.44 55.64 4.01-999.99-999.99-999.99 1 0 26.85-999 ?-999 ?-999 ? K K A 201 mLEU.C 28 48.95 53.28 4.44 48.89 53.27 3.44 50.02 51.27 5.36 50.81 51.25 4.40 48.73 52.11 5.28 47.55 51.27 4.81 3 0 23.59-999 ?-999 ?-999 ? K K A 201 mASN^C 29 50.26 50.65 6.50 49.62 50.90 7.23 51.00 48.25 6.17 49.92 47.78 6.47 51.36 49.67 6.65 51.77 49.58 8.13 2 0 23.76-999 ?-999 ?-999 ? K K A 201 mILE^C 30 51.91 47.57 5.47 52.68 48.11 5.15 52.41 45.31 6.34 53.63 45.15 6.37 51.75 46.14 5.22 52.38 45.74 3.86 3 0 22.71-999 ?-999 ?-999 ? K K A 201 mASP^C 31 51.60 44.79 7.27 50.64 45.04 7.17 52.47 42.53 7.84 53.37 41.87 8.38 52.11 43.92 8.33 51.08 43.84 9.44 2 0 21.49-999 ?-999 ?-999 ? K K A 201 mASP^C 32 51.75 42.06 6.82 51.03 42.67 6.50 51.37 40.65 4.88 50.40 41.37 4.59 52.03 40.74 6.25 51.52 39.58 7.13 2 0 20.98-999 ?-999 ?-999 ? K K A 201 mILE^C 33 51.92 39.78 4.05 52.67 39.26 4.46 51.74 38.21 2.19 52.69 37.54 2.69 51.44 39.63 2.65 52.07 40.72 1.74 3 0 21.48-999 ?-999 ?-999 ? K K A 201 mSER^C 34 50.91 37.73 1.27 50.14 38.33 1.04 50.43 36.47 -0.71 49.47 37.21 -0.91 51.13 36.45 0.64 50.59 35.34 1.54 2 0 21.93-999 ?-999 ?-999 ? K K A 201 mGLN^C 35 50.93 35.66 -1.63 51.74 35.16 -1.32 50.38 34.08 -3.39 51.29 33.33 -3.00 50.34 35.52 -2.96 51.08 36.33 -4.02 2 0 23.37-999 ?-999 ?-999 ? K K A 201 mTHR^C 36 49.39 33.69 -4.20 48.68 34.37 -4.36 48.59 32.36 -6.08 47.55 33.03 -6.18 49.37 32.35 -4.79 48.66 31.27 -3.95 2 0 24.20-999 ?-999 ?-999 ? K K A 201 mVAL^C 37 49.08 31.59 -7.04 50.05 31.37 -6.93 47.26 30.06 -7.52 47.67 29.22 -6.68 48.22 31.11 -8.14 49.06 30.55 -9.35 3 0 26.10-999 ?-999 ?-999 ? K K A 201 mLEU^C 38 45.97 30.13 -7.89 45.78 30.84 -8.57 44.06 28.92 -8.55 43.39 29.81 -9.09 44.94 29.26 -7.35 44.12 29.99 -6.27 3 0 24.08-999 ?-999 ?-999 ? K K A 201 mASP.C 39 44.10 27.66 -8.99 44.60 27.04 -8.39 43.94 28.26 -11.37 45.14 28.44 -11.53 43.46 27.27 -10.27 41.92 27.19 -10.10 2 0 26.41-999 ?-999 ?-999 ? K K A 201 mGLU.C 40 43.05 28.93 -12.10 42.10 28.80 -11.82 43.65 31.26 -12.78 43.81 32.14 -13.64 43.47 29.79 -13.20 42.46 29.69 -14.35 2 0 28.20-999 ?-999 ?-999 ? K K A 201 mTYR^C 41 43.64 31.50 -11.48 43.66 30.67 -10.92 44.87 33.21 -10.13 45.56 32.32 -9.63 43.60 32.87 -10.91 42.36 33.02 -10.00 3 0 25.63-999 ?-999 ?-999 ? K K A 201 mPHE^C 42 45.20 34.50 -10.08 44.65 35.09 -10.67 45.58 35.61 -8.03 44.60 36.34 -8.16 46.26 35.01 -9.24 47.08 36.10 -9.96 3 0 25.30-999 ?-999 ?-999 ? K K A 201 mTHR^C 43 46.08 35.28 -6.84 46.89 34.68 -6.86 46.53 36.34 -4.68 47.68 35.91 -4.68 45.47 35.76 -5.63 44.73 34.65 -4.89 2 0 21.87-999 ?-999 ?-999 ? K K A 201 mMETC 44 46.16 37.35 -3.92 45.27 37.76 -4.12 46.26 38.17 -1.67 45.06 38.44 -1.80 47.09 37.78 -2.86 48.04 38.91 -3.31 2 0 20.88-999 ?-999 ?-999 ? K K A 201 mMETC 45 46.89 38.17 -0.52 47.83 37.83 -0.55 47.24 39.44 1.47 48.45 39.14 1.44 46.24 38.64 0.68 45.68 37.45 1.44 2 0 17.99-999 ?-999 ?-999 ? K K A 201 mALA^C 46 46.75 40.50 2.13 45.76 40.63 2.04 46.89 41.83 4.16 45.68 42.07 4.14 47.62 41.38 2.90 48.06 42.60 2.11 2 0 18.41-999 ?-999 ?-999 ? K K A 201 mVAL^C 47 47.65 41.92 5.23 48.58 41.59 5.10 47.80 43.81 6.57 49.03 43.91 6.50 47.13 42.47 6.47 47.46 41.58 7.71 3 0 16.89-999 ?-999 ?-999 ? K K A 201 mVAL^C 48 46.97 44.84 6.74 46.02 44.57 6.89 46.95 46.89 8.00 46.03 46.41 8.69 47.42 46.22 6.70 46.86 46.94 5.41 3 0 18.71-999 ?-999 ?-999 ? K K A 201 mSER^C 49 47.62 47.97 8.37 48.38 48.21 7.76 47.64 50.19 9.46 48.44 50.59 8.56 47.25 48.73 9.58 47.93 48.11 10.82 2 0 19.47-999 ?-999 ?-999 ? K K A 201 mSER^C 50 47.04 50.99 10.33 46.34 50.54 10.89 47.34 52.77 11.93 46.57 52.18 12.69 47.38 52.40 10.46 46.36 53.26 9.72 2 0 21.97-999 ?-999 ?-999 ? K K A 201 mASP.C 51 48.11 53.77 12.32 48.76 54.08 11.63 46.85 55.36 13.81 46.59 55.86 14.90 47.98 54.34 13.68 49.28 55.04 14.08 2 0 23.84-999 ?-999 ?-999 ? K K A 201 mGLU.C 52 46.18 55.66 12.69 46.57 55.25 11.87 43.77 55.70 12.31 43.87 54.75 11.54 45.00 56.53 12.68 45.15 57.65 11.66 2 0 23.73-999 ?-999 ?-999 ? K K A 201 mLYS.C 53 42.62 56.07 12.88 42.69 56.79 13.56 41.11 55.79 11.03 41.50 56.89 10.58 41.35 55.45 12.49 40.19 55.97 13.36 2 0 21.00-999 ?-999 ?-999 ? K K A 201 mGLN.C 54 40.52 54.85 10.31 40.30 54.03 10.83 38.72 54.91 8.67 37.95 54.60 9.62 40.22 55.00 8.89 40.97 53.93 8.05 2 0 20.31-999 ?-999 ?-999 ? K K A 201 mASP~C 55 38.29 55.19 7.45 38.99 55.44 6.78 36.75 53.97 6.15 37.10 54.08 5.00 36.90 55.14 7.11 36.48 56.46 6.44 2 0 19.72-999 ?-999 ?-999 ? K K A 201 mPHE~C 56 36.24 52.83 6.64 35.98 52.85 7.61 35.08 51.84 4.67 35.13 51.12 3.68 36.09 51.65 5.78 35.79 50.36 6.60 3 0 16.69-999 ?-999 ?-999 ? K K A 201 mTHR~C 57 34.14 52.78 4.82 34.14 53.27 5.70 33.99 53.54 2.54 33.83 53.02 1.44 33.20 53.04 3.73 32.15 54.05 4.13 2 0 18.37-999 ?-999 ?-999 ? K K A 201 mTYR~C 58 34.84 54.52 2.77 34.83 54.84 3.72 36.70 54.02 1.21 36.83 53.85 -0.03 35.72 55.06 1.73 36.47 56.30 2.24 3 0 21.33-999 ?-999 ?-999 ? K K A 201 mLEU~C 59 37.36 53.30 2.11 37.11 53.50 3.06 37.85 51.17 0.81 38.52 50.72 -0.17 38.39 52.31 1.68 39.17 51.72 2.87 3 0 19.69-999 ?-999 ?-999 ? K K A 201 mARG~C 60 36.67 50.69 1.15 36.26 51.13 1.95 35.80 50.11 -1.01 36.17 49.45 -1.98 36.05 49.61 0.41 34.73 49.25 1.09 2 0 17.72-999 ?-999 ?-999 ? K K A 201 mASN~C 61 35.20 51.30 -1.11 34.96 51.73 -0.24 36.20 52.15 -3.21 36.26 51.87 -4.41 34.93 51.89 -2.42 34.13 53.20 -2.29 2 0 21.06-999 ?-999 ?-999 ? K K A 201 mGLU~C 62 37.19 52.73 -2.55 36.98 52.90 -1.58 39.23 51.85 -3.69 39.75 51.86 -4.82 38.45 53.08 -3.20 39.29 53.92 -2.25 2 0 23.14-999 ?-999 ?-999 ? K K A 201 mPHE~C 63 39.28 50.79 -2.88 38.83 50.91 -1.99 39.22 48.85 -4.47 39.87 48.37 -5.40 39.94 49.56 -3.31 40.17 48.62 -2.11 3 0 21.35-999 ?-999 ?-999 ? K K A 201 mGLU~C 64 37.91 48.85 -4.44 37.52 49.28 -3.63 37.33 49.07 -6.81 37.51 48.51 -7.90 37.12 48.26 -5.53 35.65 48.17 -5.11 2 0 21.44-999 ?-999 ?-999 ? K K A 201 mALA~C 65 37.31 50.39 -6.70 37.14 50.73 -5.78 38.96 51.04 -8.43 39.13 50.94 -9.66 37.54 51.23 -7.87 37.29 52.70 -7.54 2 0 25.08-999 ?-999 ?-999 ? K K A 201 mPHE~C 66 39.97 51.00 -7.55 39.71 51.15 -6.59 41.51 49.37 -8.60 42.13 49.22 -9.66 41.34 50.76 -7.98 42.36 50.94 -6.84 3 0 25.98-999 ?-999 ?-999 ? K K A 201 mGLY~C 67 40.96 48.36 -7.92 40.63 48.62 -7.02 40.39 46.90 -9.91 40.97 46.19 -10.73 40.87 46.99 -8.46-999.99-999.99-999.99 1 0 24.34-999 ?-999 ?-999 ? K K A 201 mGLN~C 68 39.32 47.61 -10.22 38.92 48.09 -9.43 39.81 48.17 -12.61 39.81 47.72 -13.74 38.81 47.67 -11.60 37.53 48.50 -11.69 2 0 26.69-999 ?-999 ?-999 ? K K A 201 mTHR~C 69 40.69 49.11 -12.22 40.61 49.42 -11.27 42.64 48.49 -13.56 43.21 48.52 -14.65 41.67 49.60 -13.17 42.45 50.84 -12.68 2 0 29.68-999 ?-999 ?-999 ? K K A 201 mLEU~C 70 42.81 47.50 -12.68 42.24 47.58 -11.86 43.10 45.09 -13.29 43.80 44.09 -13.45 43.76 46.42 -12.90 44.60 46.21 -11.64 3 0 28.96-999 ?-999 ?-999 ? K K A 201 mASN.C 71 41.77 45.10 -13.45 41.39 46.02 -13.32 40.97 42.86 -12.65 41.04 41.65 -12.91 40.93 43.93 -13.77 41.26 43.34 -15.15 2 0 27.96-999 ?-999 ?-999 ? K K A 201 mVAL.C 72 40.93 43.31 -11.40 40.88 44.31 -11.32 39.88 42.82 -9.23 39.44 43.99 -9.19 40.96 42.41 -10.24 42.36 42.35 -9.52 3 0 24.38-999 ?-999 ?-999 ? K K A 201 mLYS^C 73 39.47 41.87 -8.41 39.90 40.98 -8.55 39.20 42.33 -6.09 39.90 41.42 -5.67 38.47 42.16 -7.41 37.48 41.03 -7.37 2 0 20.93-999 ?-999 ?-999 ? K K A 201 mILE^C 74 39.05 43.49 -5.46 38.47 44.16 -5.91 38.71 43.82 -3.04 37.84 44.66 -3.10 39.73 43.70 -4.17 40.64 44.92 -4.18 3 0 19.01-999 ?-999 ?-999 ? K K A 201 mASN^C 75 38.87 43.02 -1.99 39.65 42.39 -2.06 38.77 43.58 0.35 39.97 43.24 0.48 37.96 43.08 -0.86 37.31 41.70 -0.62 2 0 15.32-999 ?-999 ?-999 ? K K A 201 mILE^C 76 38.18 44.42 1.18 37.29 44.76 0.87 37.89 44.54 3.62 36.69 44.88 3.53 38.85 44.78 2.45 39.46 46.22 2.43 3 0 14.07-999 ?-999 ?-999 ? K K A 201 mGLN^C 77 38.41 43.97 4.71 39.39 43.78 4.66 38.32 44.20 7.10 39.48 43.85 7.33 37.60 43.63 5.88 37.51 42.10 5.97 2 0 10.66-999 ?-999 ?-999 ? K K A 201 mSER^C 78 37.65 45.03 7.90 36.75 45.31 7.56 38.42 44.26 10.06 37.52 43.41 10.17 38.23 45.49 9.17 37.29 46.48 9.89 2 0 11.07-999 ?-999 ?-999 ? K K A 201 mALA.C 79 39.56 44.22 10.75 40.18 44.98 10.53 38.97 43.28 13.00 38.85 42.30 13.74 39.86 43.18 11.74 41.33 43.27 12.14 2 0 10.11-999 ?-999 ?-999 ? K K A 201 mALA~C 80 38.35 44.44 13.22 38.53 45.13 12.51 36.39 43.60 14.52 35.96 43.26 15.64 37.48 44.66 14.38 36.85 46.07 14.35 2 0 10.01-999 ?-999 ?-999 ? K K A 201 mILE~C 81 35.93 43.10 13.38 36.35 43.45 12.55 35.26 40.80 14.14 34.41 40.19 14.81 34.87 42.10 13.39 34.29 41.85 11.97 3 0 6.36-999 ?-999 ?-999 ? K K A 201 mPHE~C 82 36.55 40.44 14.09 37.12 41.04 13.53 37.49 39.53 16.26 37.86 38.61 16.97 37.07 39.27 14.79 38.26 38.68 14.02 3 0 6.33-999 ?-999 ?-999 ? K K A 201 mGLU~C 83 37.40 40.78 16.70 36.96 41.40 16.05 36.78 41.63 18.95 36.78 41.32 20.15 37.91 41.17 18.03 38.93 42.32 17.94 2 0 9.64-999 ?-999 ?-999 ? K K A 201 mALA.C 84 35.84 42.37 18.37 35.82 42.32 17.37 33.94 42.32 19.93 33.57 41.23 19.49 34.92 43.18 19.15 34.18 44.18 18.27 2 0 10.29-999 ?-999 ?-999 ? K K A 201 mMETC 85 33.51 42.84 21.08 33.95 43.71 21.33 31.11 42.57 21.42 30.95 43.66 20.85 32.51 42.18 21.90 32.67 42.59 23.38 2 0 11.60-999 ?-999 ?-999 ? K K A 201 mTYR.C 86 30.13 41.68 21.64 30.48 40.78 21.90 27.82 41.07 22.38 26.86 40.45 21.91 28.68 42.00 21.51 28.18 42.02 20.05 3 0 11.72-999 ?-999 ?-999 ? K K A 201