HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-SEP-09 3JZV COMPND UNCHARACTERIZED PROTEIN RRU_A2000; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOSPIRILLUM RUBRUM; SOURCE 3 ORGANISM_TAXID: 269796; SOURCE 4 STRAIN: ATCC 11170; SOURCE 5 GENE: RRU_A2000; 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_PLASMID: PLASMID; SOURCE 10 OTHER_DETAILS: BC-PSGX4(BC) AUTHOR U.A.RAMAGOPAL,R.TORO,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 76 8 HET MSE A 85 8 HET MSE A 122 8 HET MSE A 140 13 HET MN A 200 1 SITE 1 AC1 4 GLU A 67 HIS A 69 HIS A 73 HIS A 107 mARG.A 8 22.96 -10.71 -16.37 23.26 -11.05 -17.26 22.65 -8.68 -14.75 22.85 -8.29 -13.60 22.51 -10.21 -15.02 23.20 -11.01 -13.88 2 0 34.84-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 9 22.51 -7.82 -15.78 22.48 -8.16 -16.72 21.12 -6.13 -14.54 21.13 -5.35 -13.60 22.43 -6.40 -15.32 22.52 -5.55 -16.61 3 0 36.80-999 ?-999 ?-999 ? MN MN A 200 mPHE.A 10 20.03 -6.82 -14.88 20.15 -7.43 -15.65 18.39 -7.88 -13.36 18.22 -8.95 -13.96 18.77 -6.64 -14.14 17.63 -6.20 -15.08 3 0 33.65-999 ?-999 ?-999 ? MN MN A 200 mARG.A 11 18.27 -7.73 -12.03 18.56 -6.84 -11.70 16.49 -8.32 -10.43 16.56 -7.72 -9.37 17.75 -8.78 -11.16 18.80 -9.27 -10.16 2 0 31.57-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 12 15.32 -8.62 -11.02 15.40 -9.19 -11.84 13.70 -8.62 -9.08 14.07 -9.73 -8.67 14.03 -8.15 -10.49 13.00 -8.66 -11.51 3 0 29.10-999 ?-999 ?-999 ? MN MN A 200 mPHE.A 13 13.02 -7.76 -8.33 12.92 -6.86 -8.75 11.23 -8.98 -7.20 10.46 -8.82 -8.16 12.48 -8.10 -7.03 12.11 -6.79 -6.30 3 0 28.49-999 ?-999 ?-999 ? MN MN A 200 mGLN.A 14 11.00 -9.87 -6.24 11.74 -9.96 -5.57 9.51 -11.10 -4.80 10.22 -11.96 -4.30 9.77 -10.65 -6.22 9.86 -11.84 -7.20 2 0 25.07-999 ?-999 ?-999 ? MN MN A 200 mSER.A 15 8.53 -10.47 -4.12 8.20 -9.64 -4.56 7.26 -12.32 -3.06 6.88 -12.66 -4.19 8.01 -10.98 -2.85 7.09 -9.95 -2.17 2 0 24.79-999 ?-999 ?-999 ? MN MN A 200 mGLN.A 16 7.06 -13.08 -1.98 7.41 -12.68 -1.13 5.53 -14.47 -0.86 5.93 -14.06 0.20 6.40 -14.38 -2.06 7.39 -15.52 -1.95 2 0 22.00-999 ?-999 ?-999 ? MN MN A 200 mTYR.A 17 4.33 -15.01 -1.04 4.13 -15.29 -1.98 3.53 -16.56 0.64 3.58 -17.54 -0.09 3.40 -15.17 0.04 2.02 -14.93 -0.51 3 0 20.92-999 ?-999 ?-999 ? MN MN A 200 mARG.A 18 3.63 -16.63 1.96 3.52 -15.74 2.42 3.10 -17.83 3.97 2.72 -16.75 4.45 3.87 -17.88 2.68 5.37 -18.10 3.02 2 0 21.58-999 ?-999 ?-999 ? MN MN A 200 mTRP.A 19 2.82 -19.01 4.50 3.06 -19.79 3.91 3.14 -20.26 6.38 3.03 -21.42 5.96 2.23 -19.17 5.80 0.79 -19.65 5.69 3 0 22.68-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 20 4.11 -19.89 7.26 4.13 -18.93 7.53 4.30 -22.03 8.49 3.37 -21.73 9.26 5.04 -20.94 7.73 6.03 -20.17 8.63 3 0 25.08-999 ?-999 ?-999 ? MN MN A 200 mGLY.A 21 4.69 -23.29 8.28 5.51 -23.37 7.72 3.10 -25.12 7.76 2.70 -26.27 7.94 3.93 -24.42 8.82-999.99-999.99-999.99 1 0 24.82-999 ?-999 ?-999 ? MN MN A 200 mVAL.A 22 2.83 -24.42 6.65 3.13 -23.47 6.70 3.26 -25.30 4.45 4.07 -24.42 4.14 2.17 -25.00 5.47 1.16 -23.98 4.87 3 0 21.00-999 ?-999 ?-999 ? MN MN A 200 mASP.A 23 3.31 -26.53 3.94 2.58 -27.14 4.25 4.23 -26.23 1.63 3.12 -26.05 1.10 4.38 -26.91 2.99 4.45 -28.43 2.77 2 0 20.00-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 24 5.37 -25.86 1.06 6.18 -25.99 1.64 5.76 -26.46 -1.26 6.73 -27.20 -1.10 5.46 -25.33 -0.27 6.55 -24.26 -0.34 3 0 18.39-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 25 4.94 -26.61 -2.30 4.10 -26.07 -2.25 5.72 -26.69 -4.59 4.91 -25.98 -5.17 5.28 -27.51 -3.38 4.10 -28.43 -3.72 3 0 16.17-999 ?-999 ?-999 ? MN MN A 200 mALA^A 26 7.00 -26.75 -4.94 7.58 -27.24 -4.29 7.45 -27.25 -7.23 7.97 -28.34 -6.97 7.47 -26.15 -6.19 8.88 -25.57 -6.04 2 0 16.72-999 ?-999 ?-999 ? MN MN A 200 mTYR.A 27 6.82 -27.00 -8.37 6.48 -26.06 -8.46 7.87 -28.18 -10.27 8.38 -27.19 -10.80 6.64 -28.05 -9.39 5.40 -27.78 -10.26 3 0 14.89-999 ?-999 ?-999 ? MN MN A 200 mLYS.A 28 8.35 -29.42 -10.44 7.81 -30.13 -9.98 9.29 -29.52 -12.73 8.48 -30.26 -13.31 9.55 -29.69 -11.22 10.12 -31.08 -10.90 2 0 17.62-999 ?-999 ?-999 ? MN MN A 200 mGLU.A 29 9.98 -28.55 -13.34 10.54 -28.01 -12.70 11.01 -29.05 -15.55 12.14 -29.21 -15.04 9.92 -28.29 -14.78 10.05 -26.80 -15.08 2 0 17.87-999 ?-999 ?-999 ? MN MN A 200 mGLU.A 30 10.67 -29.48 -16.76 9.75 -29.22 -17.04 12.01 -29.55 -18.89 11.31 -28.66 -19.38 11.59 -30.28 -17.60 10.97 -31.64 -17.93 2 0 20.20-999 ?-999 ?-999 ? MN MN A 200 mSER.A 32 9.76 -30.33 -20.89 10.60 -30.05 -20.43 7.25 -30.47 -20.75 6.16 -30.97 -21.09 8.53 -30.75 -21.57 8.62 -32.25 -21.94 2 0 18.85-999 ?-999 ?-999 ? MN MN A 200 mALA.A 33 7.38 -29.68 -19.67 8.30 -29.29 -19.57 5.23 -28.42 -19.28 5.59 -27.41 -19.90 6.28 -29.42 -18.74 6.82 -28.96 -17.37 2 0 15.42-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 34 3.92 -28.71 -19.05 3.78 -29.56 -18.54 2.59 -26.60 -18.63 1.78 -25.73 -18.97 2.81 -27.84 -19.51 1.60 -28.78 -19.48 3 0 12.55-999 ?-999 ?-999 ? MN MN A 200 mPHE.A 35 3.30 -26.54 -17.51 3.83 -27.37 -17.35 4.69 -24.74 -16.56 5.65 -25.25 -17.16 3.30 -25.39 -16.59 2.87 -25.82 -15.19 3 0 11.87-999 ?-999 ?-999 ? MN MN A 200 mARG^A 36 4.80 -23.61 -15.85 3.96 -23.37 -15.37 6.01 -21.84 -14.57 5.17 -20.95 -14.49 6.02 -22.81 -15.79 6.22 -22.05 -17.11 2 0 14.82-999 ?-999 ?-999 ? MN MN A 200 mSER^A 37 6.95 -22.04 -13.64 7.51 -22.85 -13.84 5.97 -21.20 -11.50 5.44 -20.13 -11.16 7.16 -21.19 -12.44 7.51 -19.73 -12.82 2 0 16.15-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 38 5.57 -22.39 -11.07 6.15 -23.15 -11.36 4.71 -23.18 -8.92 5.46 -24.15 -8.87 4.38 -22.53 -10.24 3.24 -23.35 -10.95 3 0 13.33-999 ?-999 ?-999 ? MN MN A 200 mTHR^A 39 4.12 -22.64 -7.85 3.63 -21.79 -8.05 2.75 -23.31 -5.97 1.85 -22.55 -6.36 4.17 -23.21 -6.52 5.04 -22.36 -5.53 2 0 14.14-999 ?-999 ?-999 ? MN MN A 200 mARG^A 40 2.55 -24.23 -5.03 3.35 -24.79 -4.81 1.47 -24.55 -2.93 2.48 -25.09 -2.50 1.27 -24.38 -4.41 0.54 -25.58 -4.98 2 0 12.74-999 ?-999 ?-999 ? MN MN A 200 mGLN^A 41 0.48 -24.09 -2.16 -0.22 -23.62 -2.69 -1.04 -24.56 -0.43 -1.94 -23.91 -0.98 0.41 -24.23 -0.73 0.80 -22.91 -0.05 2 0 14.96-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 42 -1.28 -25.54 0.45 -0.46 -25.93 0.86 -2.97 -25.35 2.07 -2.34 -25.64 3.07 -2.63 -25.99 0.78 -2.73 -27.54 0.97 3 0 14.64-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 43 -3.96 -24.48 2.08 -4.49 -24.43 1.23 -5.22 -24.35 4.14 -5.11 -24.29 5.36 -4.20 -23.68 3.26 -4.68 -22.27 2.88 3 0 16.90-999 ?-999 ?-999 ? MN MN A 200 mPHE^A 44 -6.24 -24.94 3.54 -6.26 -24.84 2.54 -7.58 -26.94 3.58 -7.92 -26.90 2.40 -7.22 -25.68 4.30 -8.48 -24.86 4.51 3 0 17.24-999 ?-999 ?-999 ? MN MN A 200 mSER.A 45 -7.47 -28.05 4.31 -7.05 -27.87 5.20 -8.09 -30.21 5.17 -7.55 -29.85 6.21 -7.90 -29.40 3.88 -6.84 -30.08 3.01 2 0 16.89-999 ?-999 ?-999 ? MN MN A 200 mGLY.A 46 -8.87 -31.30 5.12 -9.24 -31.51 4.21 -10.12 -31.34 7.23 -10.72 -30.36 6.78 -9.15 -32.08 6.33-999.99-999.99-999.99 1 0 19.85-999 ?-999 ?-999 ? MN MN A 200 mASN.A 47 -10.26 -31.79 8.48 -9.59 -32.49 8.71 -12.76 -31.56 9.04 -13.68 -30.88 9.52 -11.30 -31.30 9.44 -11.12 -29.80 9.79 2 0 22.94-999 ?-999 ?-999 ? MN MN A 200 mGLY.A 48 -13.00 -32.56 8.19 -12.20 -33.10 7.95 -14.83 -31.65 6.77 -16.03 -31.56 6.46 -14.35 -32.79 7.67-999.99-999.99-999.99 1 0 22.26-999 ?-999 ?-999 ? MN MN A 200 mLEU.A 49 -13.90 -30.77 6.36 -13.03 -30.82 6.85 -14.16 -30.63 4.00 -13.20 -31.36 3.72 -14.16 -29.83 5.28 -13.10 -28.74 5.21 3 0 19.39-999 ?-999 ?-999 ? MN MN A 200 mTHR.A 50 -15.23 -30.50 3.21 -15.92 -29.86 3.56 -14.66 -30.47 0.83 -14.47 -31.02 -0.26 -15.35 -31.24 1.96 -16.84 -31.53 1.58 2 0 17.11-999 ?-999 ?-999 ? MN MN A 200 mGLY^A 51 -14.31 -29.19 1.11 -14.66 -28.86 1.98 -11.98 -28.27 0.60 -11.60 -28.49 1.75 -13.47 -28.37 0.22-999.99-999.99-999.99 1 0 14.31-999 ?-999 ?-999 ? MN MN A 200 mGLU^A 52 -11.15 -27.97 -0.40 -11.55 -28.08 -1.31 -9.53 -26.08 -0.61 -10.00 -25.67 -1.66 -9.77 -27.52 -0.16 -8.75 -28.41 -0.87 2 0 12.85-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 53 -8.77 -25.34 0.19 -8.54 -25.75 1.07 -6.83 -24.03 -0.43 -6.07 -24.27 0.50 -8.34 -24.02 -0.23 -8.78 -22.94 0.75 3 0 13.05-999 ?-999 ?-999 ? MN MN A 200 mARG^A 54 -6.42 -23.78 -1.67 -7.17 -23.64 -2.31 -4.61 -22.33 -2.47 -5.45 -21.50 -2.80 -5.02 -23.73 -2.05 -4.75 -24.66 -3.23 2 0 11.71-999 ?-999 ?-999 ? MN MN A 200 mTYR^A 55 -3.30 -22.09 -2.50 -2.73 -22.86 -2.20 -1.76 -21.15 -3.97 -0.84 -21.93 -3.70 -2.78 -20.81 -2.93 -2.11 -20.04 -1.78 3 0 12.85-999 ?-999 ?-999 ? MN MN A 200 mPHE^A 56 -1.96 -20.62 -5.18 -2.79 -20.07 -5.27 -0.30 -19.54 -6.53 -0.91 -18.47 -6.56 -1.02 -20.83 -6.25 -1.71 -21.29 -7.53 3 0 11.44-999 ?-999 ?-999 ? MN MN A 200 mGLU^A 57 0.99 -19.66 -6.76 1.34 -20.59 -6.68 2.51 -18.78 -8.40 3.26 -19.76 -8.51 1.79 -18.50 -7.11 2.79 -18.22 -5.99 2 0 14.20-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 58 2.24 -17.95 -9.40 1.60 -17.22 -9.17 3.85 -16.99 -10.88 3.48 -15.81 -10.80 2.83 -18.11 -10.71 1.76 -18.05 -11.83 3 0 14.18-999 ?-999 ?-999 ? MN MN A 200 mGLY^A 59 5.11 -17.38 -11.09 5.23 -18.37 -11.13 6.13 -15.72 -12.57 5.43 -16.19 -13.49 6.22 -16.45 -11.25-999.99-999.99-999.99 1 0 17.77-999 ?-999 ?-999 ? MN MN A 200 mPRO^A 60 6.84 -14.57 -12.69 7.39 -14.34 -11.89 6.99 -14.55 -15.19 7.82 -15.45 -15.24 6.81 -13.74 -13.90 7.99 -12.76 -13.67 3 0 19.92-999 ?-999 ?-999 ? MN MN A 200 mGLY^A 61 6.19 -14.24 -16.21 5.61 -13.45 -16.04 5.77 -16.49 -17.32 5.91 -17.25 -18.27 6.19 -15.02 -17.45-999.99-999.99-999.99 1 0 19.14-999 ?-999 ?-999 ? MN MN A 200 mGLY^A 62 5.25 -16.91 -16.18 5.20 -16.22 -15.45 3.34 -18.52 -16.40 2.63 -17.61 -16.82 4.81 -18.29 -16.05-999.99-999.99-999.99 1 0 15.79-999 ?-999 ?-999 ? MN MN A 200 mHIS^A 63 2.90 -19.76 -16.20 3.59 -20.41 -15.88 1.12 -21.38 -15.74 1.97 -22.22 -15.50 1.50 -20.10 -16.45 1.24 -20.25 -17.94 3 0 12.26-999 ?-999 ?-999 ? MN MN A 200 mSER.A 64 -0.15 -21.51 -15.39 -0.71 -20.69 -15.52 -0.88 -23.71 -16.04 -0.79 -23.30 -17.19 -0.64 -22.77 -14.86 -1.93 -22.58 -14.05 2 0 8.67-999 ?-999 ?-999 ? MN MN A 200 mTHR.A 65 -1.14 -24.97 -15.78 -1.15 -25.20 -14.81 -2.72 -25.60 -17.56 -3.70 -25.43 -16.87 -1.37 -25.92 -16.87 -1.41 -27.34 -16.31 2 0 7.70-999 ?-999 ?-999 ? MN MN A 200 mLEU.A 66 -2.73 -25.48 -18.88 -1.82 -25.45 -19.28 -4.65 -26.76 -19.57 -4.07 -27.74 -20.04 -4.00 -25.39 -19.66 -3.75 -25.06 -21.13 3 0 8.01-999 ?-999 ?-999 ? MN MN A 200 mGLU.A 67 -5.80 -26.81 -18.89 -6.15 -25.92 -18.61 -7.97 -27.90 -18.43 -8.51 -26.80 -18.46 -6.46 -28.06 -18.58 -5.89 -28.65 -17.29 2 0 -5.94-999 ?-999 ?-999 ? MN MN A 200s mARG.A 68 -8.62 -29.04 -18.25 -8.05 -29.85 -18.38 -10.29 -30.39 -17.08 -9.48 -31.33 -17.09 -10.04 -29.11 -17.89 -10.95 -29.09 -19.12 2 0 5.81-999 ?-999 ?-999 ? MN MN A 200 mHIS.A 69 -11.41 -30.41 -16.38 -11.95 -29.57 -16.46 -13.21 -31.33 -15.08 -13.76 -30.25 -15.27 -11.80 -31.55 -15.56 -10.85 -31.69 -14.38 3 0 -6.47-999 ?-999 ?-999 ? MN MN A 200s mGLN.A 70 -13.78 -32.35 -14.45 -13.16 -33.12 -14.28 -15.44 -31.34 -12.97 -16.44 -30.64 -12.96 -15.19 -32.35 -14.07 -15.60 -33.76 -13.60 2 0 9.06-999 ?-999 ?-999 ? MN MN A 200 mHIS.A 71 -14.54 -31.30 -11.99 -13.74 -31.88 -12.15 -14.60 -28.96 -11.12 -13.77 -28.55 -11.94 -14.74 -30.47 -10.82 -13.82 -30.92 -9.68 3 0 7.92-999 ?-999 ?-999 ? MN MN A 200 mALA.A 72 -15.45 -28.17 -10.48 -16.12 -28.67 -9.93 -14.26 -26.13 -9.74 -13.73 -26.80 -8.83 -15.40 -26.70 -10.57 -16.74 -26.09 -10.13 2 0 7.94-999 ?-999 ?-999 ? MN MN A 200 mHIS^A 73 -13.86 -24.91 -10.08 -14.26 -24.59 -10.94 -13.57 -22.77 -8.95 -14.18 -22.12 -9.80 -12.92 -24.10 -9.30 -11.74 -23.68 -10.16 3 0 -6.97-999 ?-999 ?-999 ? MN MN A 200s mGLY^A 74 -13.40 -22.32 -7.73 -13.12 -23.01 -7.06 -12.25 -20.24 -7.15 -11.60 -20.61 -6.18 -13.61 -20.90 -7.45-999.99-999.99-999.99 1 0 10.15-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 75 -11.83 -19.29 -7.98 -12.48 -19.10 -8.72 -10.74 -17.14 -7.37 -11.60 -16.42 -7.90 -10.56 -18.58 -7.82 -9.75 -18.60 -9.12 3 0 10.38-999 ?-999 ?-999 ? MN MN A 200 mMETA 76 -9.96 -16.74 -6.37 -9.45 -17.47 -5.92 -8.44 -14.89 -6.09 -7.55 -15.41 -5.41 -9.87 -15.35 -5.98 -10.34 -15.13 -4.56 2 0 13.89-999 ?-999 ?-999 ? MN MN A 200 mILE^A 77 -8.20 -13.93 -6.96 -9.01 -13.62 -7.46 -6.40 -12.78 -5.86 -7.15 -12.08 -5.19 -6.86 -13.38 -7.15 -6.84 -12.32 -8.24 3 0 15.01-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 78 -5.17 -13.09 -5.46 -4.64 -13.65 -6.09 -3.47 -11.69 -4.30 -3.27 -10.81 -3.47 -4.70 -12.60 -4.18 -4.43 -13.75 -3.21 3 0 17.29-999 ?-999 ?-999 ? MN MN A 200 mLYS^A 79 -2.65 -11.90 -5.30 -2.93 -12.61 -5.95 -1.08 -10.85 -6.85 -1.27 -11.72 -7.70 -1.43 -11.12 -5.41 -0.27 -11.90 -4.79 2 0 18.86-999 ?-999 ?-999 ? MN MN A 200 mGLY^A 80 -0.53 -9.66 -7.11 -0.49 -9.06 -6.31 -1.18 -9.06 -9.41 -2.24 -8.55 -9.04 -0.04 -9.27 -8.43-999.99-999.99-999.99 1 0 20.06-999 ?-999 ?-999 ? MN MN A 200 mARG.A 81 -0.96 -9.44 -10.66 -0.06 -9.83 -10.81 -1.57 -10.26 -12.78 -0.48 -10.83 -12.72 -1.98 -9.31 -11.70 -2.04 -7.88 -12.28 2 0 18.88-999 ?-999 ?-999 ? MN MN A 200 mGLY^A 82 -2.43 -10.45 -13.75 -3.31 -9.98 -13.62 -3.37 -11.47 -15.72 -4.26 -10.62 -15.69 -2.12 -11.29 -14.90-999.99-999.99-999.99 1 0 17.05-999 ?-999 ?-999 ? MN MN A 200 mHIS^A 83 -3.44 -12.59 -16.42 -2.66 -13.20 -16.30 -5.11 -14.29 -17.04 -4.37 -15.20 -16.65 -4.58 -12.89 -17.29 -4.22 -12.66 -18.77 3 0 15.35-999 ?-999 ?-999 ? MN MN A 200 mALA^A 84 -6.41 -14.46 -17.25 -6.92 -13.63 -17.48 -7.88 -16.07 -18.35 -8.53 -15.18 -18.89 -7.02 -15.79 -17.14 -7.85 -15.89 -15.89 2 0 12.24-999 ?-999 ?-999 ? MN MN A 200 mMETA 85 -7.89 -17.34 -18.76 -7.18 -17.93 -18.38 -9.78 -18.86 -19.06 -9.28 -19.79 -18.42 -8.90 -17.78 -19.69 -8.27 -18.24 -20.99 2 0 11.71-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 86 -11.10 -18.69 -19.19 -11.37 -17.77 -19.49 -13.06 -19.94 -20.05 -13.82 -19.02 -20.39 -12.04 -19.77 -18.92 -12.66 -19.76 -17.48 3 0 10.49-999 ?-999 ?-999 ? MN MN A 200 mGLY.A 87 -13.05 -21.13 -20.63 -12.52 -21.82 -20.14 -13.10 -20.56 -22.99 -11.95 -20.78 -23.33 -13.75 -21.38 -21.88-999.99-999.99-999.99 1 0 12.28-999 ?-999 ?-999 ? MN MN A 200 mARG.A 88 -13.85 -19.61 -23.55 -14.81 -19.63 -23.28 -13.32 -17.21 -23.93 -13.06 -16.27 -24.68 -13.28 -18.64 -24.46 -13.87 -18.75 -25.89 2 0 15.43-999 ?-999 ?-999 ? MN MN A 200 mALA^A 89 -13.64 -17.05 -22.65 -13.96 -17.87 -22.18 -12.05 -15.57 -21.56 -11.48 -16.43 -20.86 -13.53 -15.75 -22.01 -14.48 -15.67 -20.84 2 0 15.74-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 90 -11.44 -14.48 -22.05 -11.98 -13.99 -22.73 -10.30 -12.72 -20.87 -10.94 -11.80 -21.37 -10.12 -14.04 -21.63 -9.17 -13.80 -22.82 3 0 16.00-999 ?-999 ?-999 ? MN MN A 200 mSER^A 91 -9.77 -12.64 -19.66 -9.38 -13.49 -19.31 -8.46 -11.14 -18.19 -7.78 -12.09 -17.79 -9.77 -11.38 -18.94 -10.92 -11.34 -17.96 2 0 17.09-999 ?-999 ?-999 ? MN MN A 200 mALA^A 92 -8.12 -9.86 -18.07 -8.63 -9.26 -18.68 -7.67 -9.60 -15.75 -8.89 -9.51 -15.56 -7.11 -9.37 -17.13 -6.86 -7.86 -17.36 2 0 18.37-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 93 -6.80 -9.90 -14.79 -5.85 -9.93 -15.09 -6.26 -9.53 -12.43 -5.07 -9.41 -12.72 -7.22 -10.18 -13.41 -7.36 -11.71 -13.08 3 0 17.07-999 ?-999 ?-999 ? MN MN A 200 mALA.A 94 -6.77 -9.16 -11.26 -7.73 -9.43 -11.15 -6.68 -8.73 -8.87 -7.84 -9.13 -8.82 -6.03 -8.43 -10.24 -6.06 -6.90 -10.56 2 0 19.06-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 95 -5.97 -8.47 -7.76 -5.04 -8.12 -7.88 -7.84 -7.83 -6.22 -7.75 -6.66 -6.51 -6.62 -8.74 -6.46 -5.53 -8.40 -5.43 3 0 19.60-999 ?-999 ?-999 ? MN MN A 200 mTYR.A 96 -8.98 -8.33 -5.68 -9.66 -7.61 -5.53 -10.38 -10.22 -6.25 -11.49 -10.55 -5.80 -9.25 -9.72 -5.33 -9.68 -9.82 -3.85 3 0 19.11-999 ?-999 ?-999 ? MN MN A 200 mASP.A 97 -10.11 -10.25 -7.55 -9.17 -10.00 -7.79 -11.52 -12.10 -8.34 -10.68 -12.94 -7.94 -11.11 -10.63 -8.54 -10.59 -10.44 -9.98 2 0 17.47-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 98 -12.78 -12.39 -8.65 -13.35 -11.61 -8.90 -13.35 -14.29 -10.01 -13.84 -13.63 -10.91 -13.28 -13.76 -8.61 -14.64 -13.82 -7.96 3 0 15.14-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 99 -12.82 -15.50 -10.17 -12.41 -15.88 -9.34 -13.61 -17.52 -11.15 -13.24 -18.29 -10.26 -12.85 -16.22 -11.42 -11.41 -16.51 -11.92 3 0 12.19-999 ?-999 ?-999 ? MN MN A 200 mTHR^A 100 -14.69 -17.76 -11.88 -14.89 -17.07 -12.58 -15.28 -19.91 -12.79 -15.45 -19.56 -13.95 -15.51 -18.96 -11.64 -17.00 -18.62 -11.49 2 0 11.36-999 ?-999 ?-999 ? MN MN A 200 mILE^A 101 -14.84 -21.12 -12.48 -14.80 -21.33 -11.50 -15.38 -23.25 -13.48 -15.19 -24.11 -12.61 -14.47 -22.03 -13.55 -12.98 -22.41 -13.46 3 0 8.47-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 102 -16.40 -23.32 -14.37 -16.44 -22.59 -15.05 -16.71 -25.72 -14.76 -15.70 -25.68 -15.45 -17.36 -24.44 -14.31 -18.47 -24.01 -15.30 3 0 10.05-999 ?-999 ?-999 ? MN MN A 200 mGLY.A 103 -17.25 -26.86 -14.32 -18.01 -26.76 -13.68 -16.58 -28.23 -16.27 -17.43 -27.76 -17.06 -16.76 -28.15 -14.76-999.99-999.99-999.99 1 0 9.19-999 ?-999 ?-999 ? MN MN A 200 mTRP.A 104 -15.45 -28.81 -16.65 -14.88 -29.11 -15.88 -14.63 -27.79 -18.85 -14.32 -27.93 -20.02 -15.07 -29.01 -18.04 -16.16 -29.81 -18.80 3 0 9.08-999 ?-999 ?-999 ? MN MN A 200 mSER.A 105 -14.59 -26.59 -18.27 -14.94 -26.53 -17.33 -12.53 -25.58 -19.18 -11.87 -25.97 -18.25 -14.06 -25.48 -19.06 -14.48 -24.15 -18.47 2 0 8.97-999 ?-999 ?-999 ? MN MN A 200 mTRP.A 106 -11.98 -25.26 -20.34 -12.61 -25.14 -21.10 -10.16 -23.87 -19.63 -10.84 -22.83 -19.71 -10.53 -25.10 -20.43 -10.06 -24.92 -21.87 3 0 8.31-999 ?-999 ?-999 ? MN MN A 200 mHIS^A 107 -9.09 -23.98 -18.86 -8.65 -24.88 -18.84 -7.14 -22.73 -17.93 -6.45 -23.75 -17.92 -8.65 -22.82 -18.12 -9.38 -22.74 -16.80 3 0 -6.90-999 ?-999 ?-999 ? MN MN A 200s mGLN^A 108 -6.66 -21.50 -17.80 -7.37 -20.79 -17.86 -5.09 -19.78 -17.03 -5.86 -18.85 -17.36 -5.26 -21.19 -17.60 -4.49 -21.31 -18.91 2 0 8.08-999 ?-999 ?-999 ? MN MN A 200 mPHE^A 109 -4.10 -19.64 -16.14 -3.67 -20.51 -15.90 -2.30 -18.03 -16.07 -1.42 -18.91 -16.16 -3.68 -18.36 -15.57 -3.70 -18.42 -14.05 3 0 10.15-999 ?-999 ?-999 ? MN MN A 200 mARG^A 110 -2.11 -16.77 -16.42 -2.89 -16.16 -16.26 -0.32 -15.11 -16.28 -1.03 -14.12 -16.13 -0.85 -16.35 -16.97 -0.96 -16.11 -18.48 2 0 13.56-999 ?-999 ?-999 ? MN MN A 200 mALA.A 111 0.94 -15.20 -15.84 1.36 -16.10 -15.99 2.27 -13.20 -16.26 2.82 -13.73 -17.22 1.61 -14.08 -15.20 2.64 -14.57 -14.18 2 0 16.35-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 112 2.18 -11.86 -16.10 1.59 -11.56 -15.36 4.43 -11.22 -16.90 4.88 -11.91 -15.97 2.92 -10.96 -16.99 2.55 -9.56 -16.48 3 0 19.92-999 ?-999 ?-999 ? MN MN A 200 mALA.A 113 5.20 -10.72 -17.86 4.69 -10.23 -18.57 7.36 -10.27 -16.64 8.39 -10.77 -16.18 6.67 -10.90 -17.86 7.30 -10.38 -19.17 2 0 22.39-999 ?-999 ?-999 ? MN MN A 200 mASP.A 114 6.74 -9.23 -16.07 5.83 -9.05 -16.45 6.80 -8.65 -13.57 7.24 -7.95 -12.65 7.35 -8.45 -15.00 7.24 -6.95 -15.34 2 0 24.23-999 ?-999 ?-999 ? MN MN A 200 mGLU.A 115 5.87 -9.57 -13.38 5.70 -10.16 -14.17 4.72 -11.11 -11.84 4.38 -11.82 -12.79 5.18 -9.69 -12.09 3.96 -8.77 -12.08 2 0 21.84-999 ?-999 ?-999 ? MN MN A 200 mALA.A 116 4.71 -11.52 -10.58 5.11 -10.87 -9.93 2.63 -12.66 -10.09 2.13 -11.56 -9.86 4.16 -12.80 -10.19 4.75 -13.23 -8.87 2 0 18.93-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 117 1.89 -13.76 -10.31 2.44 -14.52 -10.67 0.17 -14.84 -8.95 0.59 -15.98 -9.05 0.43 -13.84 -10.06 -0.34 -14.26 -11.33 3 0 15.97-999 ?-999 ?-999 ? MN MN A 200 mGLY^A 118 -0.51 -14.39 -7.90 -0.70 -13.41 -7.93 -2.48 -15.31 -6.73 -3.19 -14.30 -6.88 -0.96 -15.24 -6.82-999.99-999.99-999.99 1 0 15.07-999 ?-999 ?-999 ? MN MN A 200 mPHE^A 119 -3.02 -16.51 -6.50 -2.36 -17.26 -6.43 -4.82 -17.82 -5.48 -4.11 -18.83 -5.45 -4.46 -16.65 -6.36 -5.14 -16.74 -7.75 3 0 12.86-999 ?-999 ?-999 ? MN MN A 200 mLEU^A 120 -5.93 -17.66 -4.76 -6.25 -16.72 -4.76 -7.46 -19.54 -4.95 -8.04 -19.01 -5.88 -6.60 -18.73 -4.03 -7.51 -18.17 -2.95 3 0 12.32-999 ?-999 ?-999 ? MN MN A 200 mCYH^A 121 -7.55 -20.84 -4.66 -7.08 -21.11 -3.83 -8.99 -22.78 -4.64 -8.35 -23.57 -3.93 -8.28 -21.77 -5.52 -7.33 -22.47 -6.48 2 0 9.16-999 ?-999 ?-999 ? MN MN A 200 mMETA 122 -10.32 -22.67 -4.61 -10.70 -21.92 -5.14 -11.65 -24.70 -4.78 -12.26 -24.42 -5.82 -11.13 -23.59 -3.86 -12.29 -22.87 -3.18 2 0 10.26-999 ?-999 ?-999 ? MN MN A 200 mVAL^A 123 -11.37 -25.96 -4.41 -10.76 -26.01 -3.62 -12.52 -28.12 -4.13 -12.31 -27.99 -2.93 -11.90 -27.15 -5.11 -10.79 -27.94 -5.83 3 0 8.77-999 ?-999 ?-999 ? MN MN A 200 mASN^A 124 -13.26 -29.11 -4.64 -13.46 -28.99 -5.61 -12.55 -31.14 -3.42 -11.64 -31.35 -4.24 -13.71 -30.25 -3.81 -14.73 -31.09 -4.59 2 0 11.22-999 ?-999 ?-999 ? MN MN A 200 mALA.A 125 -12.56 -31.68 -2.20 -13.34 -31.39 -1.64 -11.46 -33.87 -2.61 -10.38 -34.31 -3.03 -11.50 -32.61 -1.74 -11.67 -32.98 -0.24 2 0 12.90-999 ?-999 ?-999 ? MN MN A 200 mGLU.A 126 -12.64 -34.44 -2.87 -13.40 -33.99 -2.39 -13.12 -35.08 -5.18 -14.15 -34.41 -5.40 -12.81 -35.59 -3.77 -13.92 -36.54 -3.28 2 0 13.33-999 ?-999 ?-999 ? MN MN A 200 mARG.A 127 -12.23 -35.40 -6.11 -11.55 -36.07 -5.82 -11.47 -35.62 -8.49 -10.55 -36.37 -8.13 -12.27 -34.81 -7.45 -11.72 -33.38 -7.38 2 0 10.32-999 ?-999 ?-999 ? MN MN A 200 mASP.A 128 -11.79 -35.43 -9.77 -12.52 -34.75 -9.90 -9.74 -35.56 -11.28 -9.42 -34.44 -10.90 -11.12 -36.15 -10.88 -12.08 -36.30 -12.10 2 0 9.72-999 ?-999 ?-999 ? MN MN A 200 mLYS.A 129 -8.94 -36.33 -12.02 -9.30 -37.24 -12.22 -7.82 -34.90 -13.68 -8.74 -35.12 -14.48 -7.63 -35.85 -12.48 -6.72 -37.03 -12.88 2 0 8.64-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 130 -7.01 -33.83 -13.77 -6.40 -33.70 -12.99 -6.68 -33.60 -16.22 -5.90 -34.56 -16.23 -7.00 -32.91 -14.91 -5.86 -31.94 -14.56 3 0 6.09-999 ?-999 ?-999 ? MN MN A 200 mGLN.A 131 -7.29 -33.13 -17.30 -7.99 -32.45 -17.11 -6.29 -32.44 -19.43 -6.71 -31.29 -19.33 -6.93 -33.57 -18.66 -8.13 -34.13 -19.42 2 0 8.64-999 ?-999 ?-999 ? MN MN A 200 mLEU.A 132 -5.25 -32.77 -20.18 -5.04 -33.75 -20.15 -5.03 -31.86 -22.42 -5.47 -32.91 -22.88 -4.51 -31.81 -20.98 -3.01 -32.17 -20.98 3 0 9.89-999 ?-999 ?-999 ? MN MN A 200 mPRO.A 133 -4.97 -30.74 -23.14 -4.56 -29.95 -22.67 -4.67 -31.57 -25.50 -3.44 -31.65 -25.40 -5.49 -30.71 -24.50 -5.42 -29.23 -24.88 3 0 12.37-999 ?-999 ?-999 ? MN MN A 200 mTHR~A 134 -5.39 -32.20 -26.44 -6.37 -32.18 -26.27 -4.51 -31.77 -28.64 -4.92 -30.62 -28.46 -4.80 -32.85 -27.61 -5.78 -33.84 -28.28 2 0 16.07-999 ?-999 ?-999 ? MN MN A 200 mGLU~A 135 -3.83 -32.15 -29.71 -3.51 -33.10 -29.70 -4.92 -30.66 -31.40 -5.01 -29.49 -31.80 -3.60 -31.22 -30.80 -2.72 -31.87 -31.87 2 0 18.86-999 ?-999 ?-999 ? MN MN A 200 mALA~A 136 -5.95 -31.51 -31.44 -5.72 -32.44 -31.13 -7.90 -30.05 -30.98 -8.43 -29.05 -31.46 -7.28 -31.12 -31.89 -8.20 -32.35 -31.95 2 0 19.43-999 ?-999 ?-999 ? MN MN A 200 mASP~A 137 -7.84 -30.31 -29.68 -7.44 -31.20 -29.48 -7.68 -28.02 -28.79 -8.41 -27.02 -28.80 -8.31 -29.39 -28.65 -7.97 -29.94 -27.27 2 0 15.94-999 ?-999 ?-999 ? MN MN A 200 mLEU~A 138 -6.35 -27.98 -28.91 -5.91 -28.88 -28.90 -6.06 -25.95 -30.28 -6.27 -24.74 -30.23 -5.60 -26.72 -29.05 -4.08 -26.94 -29.07 3 0 16.34-999 ?-999 ?-999 ? MN MN A 200 mALA~A 139 -6.24 -26.67 -31.38 -6.06 -27.65 -31.29 -8.11 -25.46 -32.56 -8.35 -24.42 -33.17 -6.68 -26.03 -32.62 -6.51 -26.96 -33.79 2 0 19.82-999 ?-999 ?-999 ? MN MN A 200 mMETA 140 -9.02 -26.11 -31.82 -8.71 -26.97 -31.43 -10.31 -24.32 -30.75 -11.00 -23.33 -31.01 -10.38 -25.56 -31.62 -11.36 -26.60 -31.04 2 0 19.01-999 ?-999 ?-999 ? MN MN A 200 mLEU~A 141 -9.46 -24.38 -29.73 -9.01 -25.27 -29.63 -8.67 -22.08 -29.60 -9.20 -20.98 -29.52 -9.21 -23.27 -28.82 -8.20 -23.72 -27.76 3 0 16.50-999 ?-999 ?-999 ? MN MN A 200 mARG~A 142 -7.65 -22.35 -30.41 -7.40 -23.32 -30.43 -7.77 -20.67 -32.32 -7.35 -19.61 -32.84 -6.96 -21.33 -31.20 -5.65 -21.90 -31.75 2 0 19.28-999 ?-999 ?-999 ? MN MN A 200 mALA~A 143 -8.90 -21.28 -32.68 -9.04 -22.17 -32.25 -10.46 -19.38 -33.14 -10.91 -18.57 -33.94 -9.86 -20.70 -33.63 -10.98 -21.70 -33.97 2 0 21.87-999 ?-999 ?-999 ? MN MN A 200 mASP~A 144 -10.49 -19.18 -31.82 -10.27 -19.97 -31.26 -9.56 -16.97 -31.26 -8.48 -17.44 -30.93 -10.83 -17.85 -31.30 -11.49 -17.94 -29.92 2 0 20.90-999 ?-999 ?-999 ? MN MN A 200 mASP~A 145 -9.72 -15.69 -31.62 -10.66 -15.41 -31.76 -7.99 -14.37 -30.42 -6.78 -14.35 -30.25 -8.57 -14.81 -31.76 -8.92 -13.60 -32.62 2 0 22.62-999 ?-999 ?-999 ? MN MN A 200 mALA~A 146 -8.86 -14.03 -29.48 -9.82 -14.06 -29.77 -7.79 -14.81 -27.39 -6.84 -14.60 -26.65 -8.45 -13.64 -28.13 -9.62 -13.07 -27.33 2 0 20.44-999 ?-999 ?-999 ? MN MN A 200 mVAL~A 147 -8.27 -16.03 -27.62 -9.04 -16.04 -28.26 -6.31 -17.54 -27.52 -5.41 -17.81 -26.73 -7.71 -17.23 -27.00 -8.66 -18.47 -27.19 3 0 17.31-999 ?-999 ?-999 ? MN MN A 200 mALA~A 148 -6.14 -17.52 -28.84 -6.99 -17.40 -29.35 -3.90 -16.53 -28.99 -2.75 -16.80 -28.66 -4.84 -17.65 -29.48 -4.98 -17.63 -31.02 2 0 19.41-999 ?-999 ?-999 ? MN MN A 200 mALA~A 149 -4.40 -15.30 -28.92 -5.34 -15.22 -29.24 -3.15 -14.43 -26.97 -2.00 -14.19 -26.61 -3.61 -14.17 -28.41 -4.41 -12.85 -28.51 2 0 20.73-999 ?-999 ?-999 ? MN MN A 200 mPHE~A 150 -4.05 -14.97 -26.15 -4.94 -15.13 -26.57 -2.67 -16.38 -24.67 -1.75 -16.26 -23.88 -3.75 -15.30 -24.75 -5.03 -15.73 -24.03 3 0 17.33-999 ?-999 ?-999 ? MN MN A 200 mLEU~A 151 -2.80 -17.43 -25.49 -3.56 -17.34 -26.13 -0.54 -18.27 -26.04 0.43 -18.98 -25.78 -1.91 -18.58 -25.44 -2.54 -19.78 -26.15 3 0 16.36-999 ?-999 ?-999 ? MN MN A 200 mASP~A 152 -0.49 -17.22 -26.84 -1.38 -16.79 -27.00 1.49 -15.76 -26.50 2.60 -15.33 -26.80 0.75 -16.73 -27.44 0.46 -16.05 -28.80 2 0 19.90-999 ?-999 ?-999 ? MN MN A 200 mGLY.A 153 0.89 -15.43 -25.36 -0.01 -15.86 -25.24 1.18 -13.07 -24.62 1.82 -12.19 -24.05 1.50 -14.54 -24.37-999.99-999.99-999.99 1 0 19.49-999 ?-999 ?-999 ? MN MN A 200 mLEU.A 154 0.18 -12.80 -25.44 -0.39 -13.58 -25.69 -1.31 -10.78 -25.43 -1.78 -9.81 -26.04 -0.03 -11.45 -25.93 -0.03 -11.44 -27.46 3 0 21.91-999 ?-999 ?-999 ? MN MN A 200 mALA.A 155 -1.87 -11.26 -24.33 -1.35 -11.98 -23.86 -3.13 -9.26 -23.35 -4.16 -8.59 -23.34 -3.16 -10.72 -23.89 -3.88 -11.68 -22.92 2 0 20.39-999 ?-999 ?-999 ? MN MN A 200 mGLY.A 156 -1.94 -8.78 -22.95 -1.20 -9.45 -23.03 -1.72 -6.28 -23.47 -1.37 -6.49 -24.65 -1.76 -7.40 -22.43-999.99-999.99-999.99 1 0 22.83-999 ?-999 ?-999 ? MN MN A 200