HEADER UNKNOWN FUNCTION 16-MAY-07 2PYQ COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: JANNASCHIA SP. CCS1; SOURCE 3 ORGANISM_TAXID: 290400; SOURCE 4 GENE: YP_512017.1, JANN_4075; 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 1 8 HET MSE A 21 8 HET MSE A 25 8 HET MSE A 64 13 HET MSE A 76 8 HET MSE A 101 13 HET MSE B 1 8 HET MSE B 21 8 HET MSE B 25 8 HET MSE B 64 8 HET MSE B 76 8 HET MSE B 101 13 HET MSE C 1 8 HET MSE C 21 13 HET MSE C 25 8 HET MSE C 64 8 HET MSE C 76 8 HET MSE C 101 8 HET MSE D 1 8 HET MSE D 21 8 HET MSE D 25 8 HET MSE D 64 8 HET MSE D 76 8 HET MSE D 101 8 HET PG4 D 114 7 HET PG4 D 115 7 SITE 1 AC1 5 LYS B 66 VAL B 111 TYR B 112 SER D 110 SITE 1 AC2 7 ASP D 5 ILE D 8 MSE D 25 ALA D 53 mGLY.A 0 -13.69 16.97 42.56 -14.11 16.14 42.93 -12.91 18.10 40.51 -13.23 17.05 39.90 -13.07 18.21 42.01-999.99-999.99-999.99 1 0 47.65-999 ?-999 ?-999 ? C1 PG4 D 114 mMETA 1 -12.35 19.17 39.95 -12.06 19.89 40.58 -10.90 18.60 37.92 -10.81 18.38 36.72 -12.19 19.26 38.52 -12.42 20.68 38.05 2 0 48.30-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY~A 2 -9.99 18.23 38.78 -10.22 18.44 39.73 -7.66 18.61 38.24 -7.94 19.79 37.96 -8.75 17.58 38.34-999.99-999.99-999.99 1 0 46.69-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~A 3 -6.42 18.17 38.44 -6.34 17.18 38.56 -5.06 19.89 37.19 -4.73 21.07 37.25 -5.29 19.10 38.50 -3.99 18.38 38.93 2 0 43.56-999 ?-999 ?-999 ? C1 PG4 D 114 mARG~A 4 -5.24 19.24 36.03 -5.56 18.30 36.13 -5.90 21.11 34.57 -5.43 22.22 34.30 -4.99 19.89 34.75 -5.19 18.93 33.60 2 0 45.37-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~A 5 -7.20 20.90 34.77 -7.42 19.94 34.92 -7.97 23.03 35.79 -8.11 24.25 35.52 -8.17 22.06 34.77 -9.61 21.52 34.71 2 0 46.57-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~A 6 -7.63 22.59 37.01 -7.59 21.59 37.09 -6.16 24.46 37.74 -6.21 25.67 38.01 -7.34 23.55 38.12 -7.02 22.85 39.44 2 0 43.37-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~A 7 -5.13 23.88 37.14 -5.25 22.90 37.01 -4.27 25.65 35.62 -3.91 26.78 35.78 -3.94 24.63 36.70 -2.82 23.71 36.22 3 0 41.56-999 ?-999 ?-999 ? C1 PG4 D 114 mILE~A 8 -4.93 25.24 34.54 -5.15 24.27 34.53 -6.20 27.31 34.02 -6.00 28.45 33.66 -5.30 26.17 33.47 -5.96 25.47 32.27 3 0 44.17-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~A 9 -7.14 26.97 34.90 -7.21 25.98 35.05 -7.18 28.95 36.37 -7.43 30.17 36.33 -8.01 27.97 35.57 -9.04 27.29 36.45 2 0 44.10-999 ?-999 ?-999 ? C1 PG4 D 114 mGLN~A 10 -6.18 28.45 37.10 -6.12 27.45 37.08 -4.44 30.20 36.93 -4.28 31.39 37.19 -5.27 29.30 37.86 -4.33 28.49 38.75 2 0 40.32-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~A 11 -3.92 29.62 35.84 -4.10 28.64 35.76 -4.00 31.57 34.29 -3.51 32.68 34.17 -3.15 30.42 34.87 -2.65 29.57 33.69 3 0 40.69-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~A 12 -5.24 31.26 33.91 -5.48 30.29 34.03 -6.46 33.36 34.41 -6.47 34.55 34.06 -6.18 32.24 33.38 -7.48 31.60 32.94 2 0 43.44-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~A 13 -6.66 32.96 35.67 -6.62 31.97 35.81 -5.69 34.82 36.97 -5.86 36.04 37.08 -6.90 33.90 36.76 -7.31 33.14 38.03 2 0 40.20-999 ?-999 ?-999 ? O3 PG4 D 115 mASP~A 14 -4.48 34.27 37.00 -4.51 33.27 36.95 -3.12 36.05 35.95 -2.81 37.22 36.17 -3.23 35.05 37.10 -1.97 34.17 37.11 2 0 38.38-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~A 15 -3.37 35.59 34.72 -3.63 34.63 34.69 -4.23 37.68 33.68 -3.81 38.81 33.51 -3.27 36.49 33.55 -3.49 35.75 32.26 3 0 40.67-999 ?-999 ?-999 ? O3 PG4 D 115 mARG~A 16 -5.48 37.42 34.04 -5.68 36.45 34.20 -6.24 39.37 35.38 -6.12 40.60 35.26 -6.47 38.48 34.17 -7.90 37.92 34.15 2 0 39.59-999 ?-999 ?-999 ? O3 PG4 D 115 mASN~A 17 -6.11 38.73 36.55 -6.02 37.74 36.46 -4.80 39.84 38.44 -4.78 40.65 39.38 -6.12 39.46 37.83 -6.98 38.66 38.82 2 0 35.98-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~A 18 -3.70 39.26 37.98 -3.89 38.51 37.34 -1.67 40.48 37.27 -1.15 41.55 37.53 -2.36 39.68 38.37 -1.48 38.51 38.82 2 0 34.83-999 ?-999 ?-999 ? O3 PG4 D 115 mCYH.A 19 -1.69 39.98 36.04 -2.21 39.13 35.98 -1.87 41.62 34.11 -1.33 42.27 33.21 -1.01 40.61 34.90 -0.50 39.53 33.94 2 0 37.19-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY.A 20 -3.17 41.73 34.38 -3.49 41.11 35.09 -4.26 42.44 32.21 -4.38 43.40 31.44 -4.05 42.67 33.69-999.99-999.99-999.99 1 0 37.62-999 ?-999 ?-999 ? O3 PG4 D 115 mMETA 21 -4.35 41.16 31.79 -4.30 40.49 32.53 -5.72 39.87 30.21 -5.96 39.00 31.05 -4.51 40.78 30.39 -3.29 39.97 29.92 2 0 41.44-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU.A 22 -6.42 39.99 29.08 -6.10 40.73 28.49 -6.91 37.83 28.24 -6.23 37.87 27.20 -7.55 39.13 28.76 -8.43 39.74 27.67 2 0 44.12-999 ?-999 ?-999 ? O3 PG4 D 115 mPRO.A 23 -7.11 36.71 28.94 -7.69 36.76 29.75 -7.04 34.92 27.16 -8.28 34.84 27.03 -6.43 35.50 28.44 -6.57 34.52 29.62 3 0 45.92-999 ?-999 ?-999 ? O3 PG4 D 115 mASP~A 24 -6.18 34.57 26.21 -5.24 34.83 26.43 -6.51 32.40 25.39 -5.44 31.81 25.49 -6.57 33.87 24.97 -5.61 34.21 23.84 2 0 49.71-999 ?-999 ?-999 ? O3 PG4 D 115 mMETA 25 -7.67 31.83 25.70 -8.46 32.41 25.53 -7.20 29.39 25.28 -6.58 28.42 25.72 -7.73 30.46 26.24 -9.15 30.10 26.70 2 0 50.04-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~A 26 -7.48 29.58 23.99 -8.03 30.39 23.79 -5.47 28.63 22.99 -4.88 27.57 23.02 -6.99 28.65 22.97 -7.51 29.05 21.60 2 0 52.48-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~A 27 -4.83 29.80 23.02 -5.43 30.60 22.98 -2.86 29.30 24.42 -1.87 28.55 24.43 -3.37 29.87 23.10 -2.88 31.30 22.91 3 0 50.12-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~A 28 -3.47 29.71 25.52 -4.22 30.36 25.36 -3.08 27.70 26.92 -2.15 27.12 27.47 -3.07 29.23 26.84 -3.96 29.83 27.95 3 0 47.04-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU~A 29 -4.08 27.07 26.35 -4.78 27.69 25.97 -2.94 24.99 25.49 -2.33 24.01 25.95 -4.12 25.59 26.30 -5.48 25.09 25.75 2 0 48.95-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~A 30 -2.60 25.61 24.36 -3.19 26.39 24.15 -0.15 25.31 24.26 0.71 24.42 24.18 -1.48 25.16 23.51 -1.47 25.96 22.20 2 0 49.90-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~A 31 0.03 26.44 24.96 -0.73 27.08 24.87 1.35 25.65 26.91 2.42 25.13 27.19 1.24 26.68 25.77 1.27 28.14 26.35 3 0 46.29-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~A 32 0.22 25.36 27.54 -0.58 25.85 27.19 0.53 23.00 28.17 1.29 22.31 28.85 0.16 24.41 28.64 -1.21 24.45 29.32 2 0 45.16-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~A 33 0.02 22.60 27.00 -0.63 23.24 26.58 1.91 21.21 26.26 2.51 20.19 26.66 0.39 21.31 26.41 -0.29 21.06 25.07 2 0 47.90-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY~A 34 2.53 22.26 25.75 1.91 23.01 25.51 4.81 22.24 26.79 5.93 21.73 26.75 3.97 22.31 25.55-999.99-999.99-999.99 1 0 46.63-999 ?-999 ?-999 ? C1 PG4 D 114 mCYH~A 35 4.27 22.74 27.91 3.37 23.15 27.77 5.00 21.26 29.80 5.97 20.96 30.51 4.96 22.67 29.22 4.34 23.65 30.22 2 0 43.04-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY~A 36 3.99 20.43 29.50 3.26 20.87 28.98 2.63 18.53 30.44 1.61 19.26 30.33 3.96 19.00 29.89-999.99-999.99-999.99 1 0 44.47-999 ?-999 ?-999 ? C1 PG4 D 114 mPRO.A 37 2.57 17.30 31.02 3.40 16.75 30.95 1.11 17.67 32.98 2.09 18.30 33.48 1.31 16.86 31.69 1.56 15.37 32.00 3 0 45.36-999 ?-999 ?-999 ? C1 PG4 D 114 mALA.A 38 -0.13 17.69 33.51 -0.80 17.15 32.99 0.51 18.09 35.89 0.79 16.89 36.11 -0.45 18.48 34.75 -1.88 18.24 35.17 2 0 43.33-999 ?-999 ?-999 ? C1 PG4 D 114 mILE.A 39 1.05 19.12 36.56 0.72 20.01 36.26 1.34 19.16 38.97 0.68 20.19 39.19 2.04 18.95 37.62 3.24 19.94 37.48 3 0 39.80-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR.A 40 1.48 18.17 39.87 1.98 17.39 39.51 1.95 18.87 42.20 1.53 19.39 43.24 0.96 18.18 41.25 0.75 16.75 41.78 3 0 38.48-999 ?-999 ?-999 ? C1 PG4 D 114 mASN~A 41 3.24 18.80 41.89 3.43 18.28 41.05 4.46 20.87 42.22 5.12 21.14 41.22 4.29 19.42 42.67 5.61 18.63 42.52 2 0 35.05-999 ?-999 ?-999 ? C1 PG4 D 114 mARG~A 42 3.86 21.79 42.98 3.36 21.38 43.74 5.32 23.83 42.41 5.45 24.67 41.53 3.93 23.26 42.71 3.34 24.03 43.94 2 0 33.22-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~A 43 6.32 23.35 43.12 6.01 22.68 43.80 8.23 23.58 41.50 8.96 24.46 40.99 7.74 23.75 42.94 8.71 22.91 43.84 2 0 30.73-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~A 44 7.82 22.49 40.85 7.20 21.92 41.39 7.52 22.96 38.40 7.99 23.00 37.26 8.23 22.17 39.48 8.06 20.69 39.22 2 0 33.79-999 ?-999 ?-999 ? C1 PG4 D 114 mSER~A 45 6.36 23.57 38.70 6.09 23.46 39.66 5.87 25.83 37.69 5.31 26.53 36.85 5.59 24.33 37.69 4.09 24.12 37.92 2 0 35.39-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~A 46 6.73 26.32 38.59 7.15 25.62 39.17 8.44 28.13 38.34 9.35 27.29 38.33 7.02 27.75 38.72 6.72 28.27 40.15 2 0 32.55-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL.A 47 8.61 29.41 37.99 7.77 29.94 38.06 10.41 30.91 38.65 9.66 31.74 39.19 9.87 30.00 37.54 9.63 30.88 36.27 3 0 31.48-999 ?-999 ?-999 ? C1 PG4 D 114 mALA.A 48 11.69 30.75 38.97 12.14 30.00 38.49 12.79 32.88 39.17 13.81 32.85 38.46 12.36 31.63 39.95 13.59 30.93 40.56 2 0 27.91-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY.A 49 11.98 33.93 39.29 11.20 33.77 39.89 13.53 35.89 38.89 14.08 36.56 38.03 12.20 35.21 38.60-999.99-999.99-999.99 1 0 28.45-999 ?-999 ?-999 ? C1 PG4 D 114 mSER.A 50 14.04 35.70 40.11 13.48 35.12 40.69 16.56 35.40 40.29 17.66 35.76 40.76 15.32 36.29 40.54 15.22 36.60 42.03 2 0 25.40-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~A 51 16.43 34.28 39.56 15.51 34.09 39.23 18.08 33.66 37.86 17.42 33.27 36.90 17.58 33.43 39.27 17.25 31.97 39.46 2 0 26.47-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~A 52 19.28 34.23 37.73 19.69 34.44 38.62 20.00 33.35 35.50 19.59 33.49 34.35 19.94 34.53 36.45 21.38 35.07 36.72 2 0 28.59-999 ?-999 ?-999 ? O1 PG4 D 114 mALA~A 53 20.47 32.20 35.97 20.72 32.24 36.94 19.26 30.49 34.56 19.19 30.06 33.40 20.60 30.99 35.11 21.36 29.86 35.85 2 0 30.59-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU~A 54 18.21 30.60 35.36 18.42 31.01 36.25 16.34 31.06 33.84 15.78 30.58 32.88 16.89 30.17 34.97 16.03 30.13 36.20 2 0 31.51-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~A 55 16.60 32.35 33.95 17.05 32.61 34.80 17.08 33.07 31.64 16.55 33.18 30.53 16.24 33.30 32.89 16.34 34.74 33.36 3 0 32.89-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU~A 56 18.37 32.76 31.79 18.69 32.77 32.74 18.74 31.15 29.91 18.87 31.04 28.68 19.24 32.42 30.63 20.72 32.24 31.01 2 0 34.74-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~A 57 18.18 30.21 30.68 18.17 30.45 31.65 16.34 29.21 29.39 16.12 28.59 28.34 17.63 28.96 30.16 17.42 27.92 31.28 2 0 36.24-999 ?-999 ?-999 ? C1 PG4 D 114 mILE~A 58 15.49 30.11 29.89 15.77 30.49 30.78 14.66 31.16 27.86 14.10 30.86 26.83 14.25 30.50 29.16 13.35 31.42 29.99 3 0 37.47-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~A 59 15.68 32.02 27.89 16.07 32.16 28.80 16.68 31.67 25.66 16.28 31.72 24.47 16.17 32.67 26.69 17.26 33.70 27.02 2 0 39.00-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~A 60 17.55 30.76 26.08 17.73 30.79 27.07 17.19 28.71 24.71 17.07 28.44 23.52 18.16 29.81 25.14 19.51 29.23 25.68 2 0 40.75-999 ?-999 ?-999 ? C1 PG4 D 114 mASN~A 61 16.50 28.10 25.65 16.62 28.51 26.56 14.25 27.27 24.87 13.75 26.56 24.01 15.64 26.93 25.35 15.56 25.94 26.53 2 0 41.70-999 ?-999 ?-999 ? C1 PG4 D 114 mPHE~A 62 13.63 28.33 25.39 14.15 28.82 26.09 12.29 29.75 23.84 11.80 29.50 22.76 12.28 28.69 24.95 11.40 29.11 26.12 3 0 42.35-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU.A 63 12.86 30.93 24.09 13.29 30.99 24.99 13.58 31.69 21.85 13.04 31.84 20.75 12.83 32.02 23.11 13.35 33.35 23.69 3 0 43.27-999 ?-999 ?-999 ? C1 PG4 D 114 mMETA 64 14.77 31.17 22.01 15.02 30.99 22.96 15.35 29.56 20.22 15.15 29.48 19.06 15.64 30.91 20.89 17.10 30.99 21.32 2 0 45.01-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS.A 65 15.31 28.51 21.02 15.43 28.73 21.99 13.67 26.90 20.02 13.48 26.32 18.94 15.11 27.16 20.48 15.55 26.09 21.48 2 0 46.33-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS.A 66 12.67 27.27 20.82 12.97 27.77 21.63 10.54 28.05 19.69 9.95 27.75 18.63 11.26 26.97 20.50 10.47 26.61 21.75 2 0 47.20-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU.A 67 10.57 29.31 20.14 11.05 29.43 21.01 10.77 30.85 18.20 10.25 31.59 17.36 9.94 30.41 19.39 9.58 31.58 20.28 3 0 47.84-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY.A 68 12.02 30.42 18.10 12.32 29.86 18.87 13.46 32.14 16.89 13.89 32.58 15.83 12.88 30.75 16.96-999.99-999.99-999.99 1 0 49.37-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU.A 69 13.50 32.84 18.02 13.17 32.35 18.82 15.52 34.26 18.09 16.15 33.41 18.69 14.01 34.22 18.06 13.46 34.96 19.28 3 0 47.60-999 ?-999 ?-999 ? C1 PG4 D 114 mALA.A 70 16.08 35.30 17.49 15.43 35.94 17.07 18.06 36.09 18.73 17.34 36.77 19.46 17.51 35.49 17.44 17.86 36.41 16.30 2 0 47.44-999 ?-999 ?-999 ? O1 PG4 D 114 mASP.A 71 19.35 35.85 18.99 19.79 35.29 18.29 20.21 37.88 20.07 20.84 38.39 19.15 20.06 36.37 20.17 21.48 35.79 20.31 2 0 44.35-999 ?-999 ?-999 ? O1 PG4 D 114 mSER~A 72 19.62 38.58 21.04 19.12 38.03 21.70 19.25 40.53 22.48 18.61 39.75 23.21 19.73 40.05 21.11 18.89 40.70 20.01 2 0 43.31-999 ?-999 ?-999 ? O1 PG4 D 114 mGLU~A 73 19.55 41.77 22.79 20.04 42.15 22.00 17.65 42.38 24.23 17.18 42.29 25.36 19.22 42.52 24.10 19.73 43.97 24.14 2 0 40.49-999 ?-999 ?-999 ? O1 PG4 D 114 mSER~A 74 16.88 42.40 23.15 17.38 42.45 22.29 14.90 41.08 23.98 13.82 41.11 24.55 15.41 42.34 23.26 14.76 42.45 21.90 2 0 41.98-999 ?-999 ?-999 ? O1 PG4 D 114 mLEU~A 75 15.67 39.98 23.96 16.54 40.10 23.49 15.19 38.79 26.11 14.14 38.60 26.71 15.22 38.71 24.59 16.06 37.52 24.12 3 0 40.67-999 ?-999 ?-999 ? O1 PG4 D 114 mMETA 76 16.32 39.12 26.71 17.11 39.21 26.10 15.47 40.52 28.55 14.86 40.51 29.59 16.33 39.31 28.16 17.75 39.44 28.70 2 0 36.92-999 ?-999 ?-999 ? O1 PG4 D 114 mGLY~A 77 15.40 41.53 27.70 15.99 41.43 26.91 13.07 42.24 28.05 12.33 42.67 28.93 14.51 42.68 27.95-999.99-999.99-999.99 1 0 37.67-999 ?-999 ?-999 ? O1 PG4 D 114 mGLY~A 78 12.67 41.35 27.15 13.37 41.12 26.48 11.06 39.91 28.37 9.99 39.98 28.95 11.31 40.78 27.15-999.99-999.99-999.99 1 0 39.25-999 ?-999 ?-999 ? C1 PG4 D 114 mILE~A 79 12.05 39.10 28.75 12.84 39.14 28.14 11.80 39.15 31.19 10.90 38.93 32.00 11.95 38.25 29.94 13.14 37.29 30.08 3 0 36.37-999 ?-999 ?-999 ? C1 PG4 D 114 mGLN~A 80 12.64 40.17 31.30 13.29 40.24 30.55 11.21 41.78 32.51 10.62 41.88 33.61 12.58 41.10 32.43 13.74 42.10 32.41 2 0 33.85-999 ?-999 ?-999 ? C1 PG4 D 114 mSER~A 81 10.69 42.20 31.35 11.28 42.02 30.56 8.24 41.95 31.75 7.42 42.39 32.55 9.37 42.84 31.24 9.09 43.28 29.80 2 0 36.24-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~A 82 8.19 40.71 31.27 8.93 40.51 30.63 7.22 39.44 33.15 6.19 39.36 33.81 7.16 39.73 31.66 7.30 38.41 30.83 3 0 36.60-999 ?-999 ?-999 ? C1 PG4 D 114 mILE~A 83 8.45 39.27 33.67 9.21 39.38 33.03 8.14 40.17 35.95 7.48 39.97 36.96 8.63 38.96 35.10 10.08 38.58 35.42 3 0 32.86-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU~A 84 8.46 41.38 35.51 9.02 41.37 34.69 6.47 42.72 36.17 5.85 43.08 37.19 8.00 42.60 36.20 8.68 43.86 35.62 2 0 32.35-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~A 85 5.87 42.41 35.03 6.51 42.17 34.30 3.74 41.43 35.79 2.77 41.79 36.49 4.41 42.43 34.84 4.02 42.16 33.41 2 0 35.32-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~A 86 4.28 40.22 35.88 5.08 40.10 35.29 3.83 39.67 38.22 2.89 39.45 39.01 3.74 39.17 36.76 4.52 37.86 36.61 3 0 33.95-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY~A 87 4.93 40.33 38.54 5.63 40.31 37.84 6.25 40.59 40.66 6.43 39.40 40.87 5.09 41.04 39.81-999.99-999.99-999.99 1 0 30.74-999 ?-999 ?-999 ? C1 PG4 D 114 mARG.A 88 6.99 41.56 41.20 6.72 42.47 40.92 7.64 40.49 43.36 8.36 39.60 43.82 8.11 41.28 42.13 8.77 42.61 42.58 2 0 27.13-999 ?-999 ?-999 ? C1 PG4 D 114 mSER.A 89 6.46 40.81 43.87 6.00 41.54 43.38 5.34 38.72 44.80 4.98 38.02 45.77 5.89 40.12 45.06 4.76 40.96 45.69 2 0 26.13-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU.A 90 5.24 38.27 43.54 5.58 38.89 42.83 5.70 35.84 43.40 6.68 35.79 42.66 4.67 36.96 43.24 4.08 36.96 41.82 2 0 28.37-999 ?-999 ?-999 ? C1 PG4 D 114 mARG.A 91 5.47 34.94 44.37 4.63 35.11 44.89 6.02 32.54 43.83 6.82 31.61 43.80 6.38 33.82 44.61 6.51 33.56 46.12 2 0 26.67-999 ?-999 ?-999 ? C1 PG4 D 114 mASN.A 92 4.84 32.52 43.20 4.28 33.33 43.36 4.16 31.90 40.90 3.01 32.02 40.43 4.40 31.41 42.34 3.13 30.74 42.89 2 0 30.15-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS.A 93 5.25 32.23 40.23 6.09 32.19 40.77 5.17 31.30 37.98 6.20 30.66 37.77 5.21 32.60 38.83 6.43 33.46 38.44 2 0 32.09-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~A 94 3.99 30.93 37.50 3.24 31.56 37.71 4.55 29.82 35.38 4.44 30.84 34.70 3.84 29.71 36.74 2.37 29.33 36.57 3 0 35.21-999 ?-999 ?-999 ? C1 PG4 D 114 mARG~A 95 5.32 28.78 35.06 5.32 27.99 35.67 5.17 28.90 32.59 5.50 29.65 31.68 6.10 28.81 33.90 6.92 27.53 33.82 2 0 36.60-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~A 96 4.00 28.24 32.60 3.86 27.67 33.42 2.59 29.82 31.31 2.47 30.27 30.17 3.03 28.36 31.50 1.79 27.43 31.72 2 0 40.21-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~A 97 2.38 30.54 32.41 2.52 30.04 33.27 3.11 32.79 31.78 2.88 33.64 30.92 1.97 31.94 32.35 1.52 32.47 33.72 3 0 39.26-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~A 98 4.33 32.53 32.22 4.35 31.82 32.92 5.69 32.99 30.19 5.90 33.91 29.41 5.51 33.25 31.69 6.79 32.88 32.47 3 0 37.79-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~A 99 5.59 31.72 29.80 5.42 31.09 30.55 4.60 31.96 27.53 4.87 32.44 26.44 5.71 31.33 28.37 5.77 29.80 28.22 3 0 40.94-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~A 100 3.38 31.98 28.03 3.30 31.52 28.92 2.56 34.09 27.13 2.41 34.60 26.04 2.26 32.60 27.36 0.97 32.46 28.19 3 0 43.19-999 ?-999 ?-999 ? C1 PG4 D 114 mMETA 101 3.00 34.76 28.20 3.02 34.20 29.03 4.43 36.50 27.13 4.33 37.46 26.38 3.39 36.22 28.12 3.66 36.83 29.50 2 0 41.58-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~A 102 5.47 35.69 27.14 5.43 34.97 27.83 6.11 35.66 24.74 6.49 36.42 23.84 6.57 35.88 26.19 7.74 34.96 26.50 3 0 41.92-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~A 103 5.31 34.62 24.51 5.13 34.06 25.33 3.94 35.55 22.64 4.15 35.98 21.47 4.75 34.35 23.17 3.89 33.06 23.19 2 0 45.55-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~A 104 3.04 36.07 23.46 2.89 35.51 24.28 3.26 38.53 22.93 3.08 39.24 21.99 2.33 37.34 23.19 1.34 37.69 24.29 2 0 46.36-999 ?-999 ?-999 ? C1 PG4 D 114 mHIS~A 105 4.23 38.70 23.82 4.28 37.97 24.50 5.94 39.94 22.51 6.11 41.02 21.96 5.14 39.86 23.79 6.10 39.79 24.98 3 0 44.58-999 ?-999 ?-999 ? C1 PG4 D 114 mPHE~A 106 6.37 38.79 22.01 6.14 37.99 22.56 6.26 38.41 19.53 6.81 38.27 18.47 7.12 38.69 20.78 8.25 37.68 20.92 3 0 46.60-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY.A 107 4.93 38.34 19.64 4.58 38.46 20.57 4.24 36.76 17.81 4.03 36.63 16.61 4.07 38.10 18.50-999.99-999.99-999.99 1 0 49.86-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~A 108 4.51 35.72 18.61 4.49 35.97 19.58 3.70 33.35 18.37 3.95 32.16 18.34 4.82 34.37 18.13 6.12 33.90 18.78 2 0 50.14-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU~A 109 2.48 33.82 18.49 2.44 34.81 18.39 1.15 31.85 17.68 0.85 30.72 18.01 1.30 32.95 18.75 -0.02 33.73 18.77 2 0 51.14-999 ?-999 ?-999 ? C1 PG4 D 114 mSER~A 110 1.36 32.22 16.42 1.65 33.17 16.32 2.11 30.06 15.32 1.77 29.06 14.70 1.17 31.28 15.30 1.24 31.99 13.94 2 0 54.51-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~A 111 3.23 30.11 16.03 3.41 31.00 16.46 3.42 27.75 16.85 3.79 26.61 16.59 4.11 28.94 16.14 5.51 29.22 16.82 3 0 53.01-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~A 112 2.47 28.03 17.74 2.35 29.01 17.88 0.60 26.37 17.55 0.03 25.33 17.95 1.69 26.99 18.43 1.09 27.52 19.73 3 0 52.32-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY~A 113 0.26 27.00 16.42 0.77 27.85 16.27 -2.17 26.96 15.80 -3.13 26.80 15.00 -0.76 26.49 15.48-999.99-999.99-999.99 1 0 56.05-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY.B 0 2.95 47.05 45.26 2.64 47.92 44.87 3.61 45.84 47.34 3.31 46.90 47.94 3.41 45.74 45.83-999.99-999.99-999.99 1 0 25.18-999 ?-999 ?-999 ? O3 PG4 D 115 mMETB 1 4.12 44.76 47.94 4.34 44.01 47.32 5.65 45.33 49.92 5.81 45.47 51.15 4.32 44.72 49.41 4.18 43.28 49.93 2 0 22.94-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~B 2 6.55 45.70 49.01 6.29 45.52 48.06 8.91 45.28 49.51 8.62 44.13 49.78 7.82 46.33 49.40-999.99-999.99-999.99 1 0 22.75-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~B 3 10.16 45.71 49.34 10.26 46.70 49.23 11.47 44.00 50.63 11.77 42.82 50.59 11.28 44.77 49.31 12.61 45.46 48.91 2 0 20.17-999 ?-999 ?-999 ? C1 PG4 D 114 mARG~B 4 11.30 44.66 51.78 11.02 45.61 51.66 10.60 42.78 53.23 11.06 41.67 53.56 11.51 44.00 53.08 11.27 44.97 54.23 2 0 17.14-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~B 5 9.30 43.01 52.95 9.12 43.98 52.80 8.55 40.88 51.95 8.43 39.68 52.23 8.23 41.90 52.90 6.85 42.55 52.61 2 0 19.25-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~B 6 8.90 41.32 50.73 8.95 42.31 50.64 10.39 39.47 50.02 10.35 38.28 49.76 9.20 40.36 49.63 9.52 41.06 48.29 2 0 20.55-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~B 7 11.42 40.04 50.63 11.32 41.03 50.75 12.23 38.26 52.16 12.59 37.10 52.03 12.59 39.27 51.09 13.73 40.17 51.60 3 0 17.17-999 ?-999 ?-999 ? C1 PG4 D 114 mILE~B 8 11.55 38.68 53.23 11.34 39.66 53.24 10.30 36.62 53.74 10.48 35.47 54.12 11.18 37.76 54.30 10.46 38.45 55.48 3 0 15.93-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~B 9 9.37 36.96 52.85 9.32 37.94 52.68 9.34 34.98 51.37 9.10 33.76 51.45 8.51 35.97 52.18 7.48 36.65 51.28 2 0 19.54-999 ?-999 ?-999 ? C1 PG4 D 114 mGLN~B 10 10.35 35.48 50.67 10.43 36.48 50.70 12.06 33.70 50.84 12.25 32.51 50.56 11.24 34.60 49.91 12.18 35.40 49.00 2 0 19.49-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~B 11 12.58 34.28 51.94 12.38 35.25 52.03 12.52 32.34 53.48 13.02 31.24 53.60 13.35 33.50 52.92 13.84 34.36 54.10 3 0 16.30-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~B 12 11.28 32.64 53.86 11.04 33.60 53.75 10.06 30.57 53.35 10.03 29.40 53.68 10.37 31.66 54.38 9.08 32.31 54.84 2 0 18.08-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~B 13 9.84 30.98 52.09 9.86 31.97 51.96 10.82 29.14 50.80 10.68 27.90 50.70 9.59 30.04 51.00 9.18 30.80 49.72 2 0 21.31-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~B 14 12.03 29.72 50.77 12.01 30.72 50.81 13.42 27.93 51.83 13.75 26.77 51.61 13.28 28.95 50.70 14.53 29.82 50.69 2 0 19.89-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU~B 15 13.17 28.37 53.05 12.92 29.34 53.08 12.27 26.30 54.09 12.69 25.17 54.24 13.26 27.48 54.23 13.01 28.22 55.53 3 0 18.53-999 ?-999 ?-999 ? C1 PG4 D 114 mARG~B 16 11.04 26.57 53.71 10.87 27.54 53.51 10.21 24.60 52.39 10.16 23.37 52.53 10.04 25.53 53.60 8.63 26.04 53.65 2 0 21.94-999 ?-999 ?-999 ? C1 PG4 D 114 mASN~B 17 10.39 25.20 51.23 10.51 26.19 51.32 11.72 24.07 49.35 11.73 23.19 48.45 10.39 24.49 49.94 9.54 25.29 48.94 2 0 24.39-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~B 18 12.83 24.66 49.78 12.66 25.42 50.41 14.86 23.45 50.46 15.41 22.38 50.20 14.15 24.25 49.37 15.03 25.41 48.91 2 0 23.13-999 ?-999 ?-999 ? C1 PG4 D 114 mCYH.B 19 14.84 23.97 51.68 14.31 24.82 51.74 14.68 22.30 53.54 15.25 21.53 54.32 15.52 23.36 52.83 15.96 24.43 53.82 2 0 21.13-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY.B 20 13.36 22.24 53.31 13.03 22.90 52.65 12.28 21.52 55.45 12.14 20.56 56.20 12.49 21.28 53.97-999.99-999.99-999.99 1 0 23.41-999 ?-999 ?-999 ? C1 PG4 D 114 mMETB 21 12.22 22.80 55.88 12.26 23.47 55.14 10.86 24.03 57.52 10.50 24.82 56.65 12.10 23.18 57.28 13.32 24.01 57.69 2 0 20.76-999 ?-999 ?-999 ? C2 PG4 D 114 mGLU.B 22 10.24 23.92 58.69 10.62 23.21 59.29 9.72 26.05 59.61 10.42 25.98 60.63 9.10 24.77 59.05 8.21 24.11 60.13 2 0 20.89-999 ?-999 ?-999 ? C2 PG4 D 114 mPRO.B 23 9.52 27.20 58.93 8.96 27.16 58.10 9.54 28.95 60.75 8.32 28.92 60.92 10.15 28.40 59.46 10.00 29.40 58.30 3 0 17.76-999 ?-999 ?-999 ? C1 PG4 D 114 mASP~B 24 10.41 29.36 61.67 11.36 29.13 61.45 10.09 31.54 62.41 11.18 32.12 62.28 10.03 30.08 62.89 11.03 29.80 64.01 2 0 16.07-999 ?-999 ?-999 ? C2 PG4 D 114 mMETB 25 8.93 32.13 62.15 8.14 31.57 62.37 9.35 34.55 62.50 9.94 35.51 62.02 8.84 33.46 61.58 7.41 33.78 61.11 2 0 15.87-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~B 26 9.10 34.40 63.81 8.57 33.58 64.03 11.12 35.38 64.74 11.72 36.47 64.64 9.60 35.36 64.81 9.13 34.97 66.20 2 0 14.29-999 ?-999 ?-999 ? C2 PG4 D 114 mLEU~B 27 11.75 34.20 64.73 11.14 33.41 64.78 13.71 34.69 63.32 14.67 35.45 63.27 13.22 34.15 64.65 13.77 32.71 64.84 3 0 11.19-999 ?-999 ?-999 ? C2 PG4 D 114 mLEU~B 28 13.08 34.27 62.22 12.34 33.63 62.40 13.45 36.29 60.78 14.35 36.88 60.19 13.50 34.76 60.89 12.64 34.12 59.79 3 0 11.39-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU~B 29 12.41 36.90 61.36 11.73 36.28 61.75 13.48 39.00 62.21 14.03 40.03 61.79 12.32 38.38 61.41 10.98 38.85 61.97 2 0 11.49-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~B 30 13.90 38.33 63.30 13.39 37.50 63.51 16.32 38.70 63.33 17.16 39.61 63.36 15.03 38.82 64.10 15.16 38.08 65.43 2 0 8.36-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~B 31 16.51 37.54 62.69 15.79 36.87 62.82 17.81 38.37 60.72 18.89 38.88 60.43 17.72 37.34 61.86 17.81 35.88 61.30 3 0 6.48-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~B 32 16.66 38.65 60.11 15.88 38.15 60.48 16.95 41.01 59.48 17.69 41.69 58.80 16.58 39.62 59.01 15.17 39.55 58.35 2 0 8.73-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS~B 33 16.45 41.43 60.64 15.81 40.78 61.05 18.36 42.81 61.41 18.97 43.83 61.05 16.85 42.71 61.26 16.19 42.92 62.62 2 0 8.09-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY~B 34 18.97 41.75 61.94 18.34 41.02 62.20 21.20 41.83 60.85 22.31 42.37 60.89 20.41 41.68 62.11-999.99-999.99-999.99 1 0 4.54-999 ?-999 ?-999 ? C1 PG4 D 114 mCYH~B 35 20.65 41.35 59.73 19.78 40.88 59.88 21.23 42.95 57.87 22.05 43.29 57.03 21.27 41.51 58.40 20.65 40.54 57.39 2 0 6.83-999 ?-999 ?-999 ? O1 PG4 D 114 mGLY~B 36 20.30 43.78 58.35 19.65 43.32 58.95 18.96 45.66 57.34 17.96 44.90 57.33 20.24 45.22 58.03-999.99-999.99-999.99 1 0 9.20-999 ?-999 ?-999 ? O1 PG4 D 114 mPRO.B 37 18.93 46.90 56.77 19.75 47.46 56.91 17.58 46.44 54.74 18.54 45.72 54.36 17.73 47.33 55.98 18.03 48.79 55.59 3 0 13.00-999 ?-999 ?-999 ? O1 PG4 D 114 mALA.B 38 16.38 46.46 54.13 15.71 47.07 54.56 17.13 45.94 51.82 17.54 47.11 51.62 16.11 45.61 52.92 14.70 45.82 52.42 2 0 15.08-999 ?-999 ?-999 ? C1 PG4 D 114 mILE.B 39 17.55 44.89 51.12 17.10 44.04 51.36 17.86 44.77 48.77 17.14 43.82 48.56 18.57 44.95 50.12 19.65 43.88 50.32 3 0 16.09-999 ?-999 ?-999 ? O1 PG4 D 114 mTYR.B 40 18.05 45.73 47.85 18.58 46.50 48.20 18.54 45.01 45.55 18.16 44.49 44.51 17.53 45.69 46.49 17.27 47.11 45.94 3 0 19.88-999 ?-999 ?-999 ? O1 PG4 D 114 mASN~B 41 19.82 45.12 45.89 19.98 45.66 46.71 21.05 43.01 45.56 21.70 42.72 46.58 20.88 44.49 45.13 22.19 45.26 45.30 2 0 19.91-999 ?-999 ?-999 ? O1 PG4 D 114 mARG~B 42 20.49 42.11 44.76 20.02 42.53 43.98 21.95 40.11 45.37 22.08 39.28 46.27 20.56 40.64 45.02 20.04 39.85 43.79 2 0 19.56-999 ?-999 ?-999 ? O1 PG4 D 114 mASP~B 43 22.97 40.62 44.68 22.67 41.28 44.00 24.86 40.45 46.32 25.66 39.65 46.83 24.38 40.24 44.89 25.33 41.08 43.98 2 0 19.26-999 ?-999 ?-999 ? O1 PG4 D 114 mALA~B 44 24.37 41.51 46.97 23.71 42.04 46.45 24.06 41.05 49.41 24.54 41.01 50.55 24.78 41.85 48.34 24.58 43.32 48.58 2 0 15.93-999 ?-999 ?-999 ? O1 PG4 D 114 mSER~B 45 22.92 40.42 49.09 22.65 40.50 48.13 22.45 38.14 50.12 21.89 37.44 50.96 22.15 39.66 50.10 20.66 39.89 49.86 2 0 14.26-999 ?-999 ?-999 ? O1 PG4 D 114 mTHR~B 46 23.32 37.65 49.24 23.76 38.36 48.69 25.01 35.81 49.49 25.90 36.64 49.48 23.59 36.21 49.09 23.32 35.74 47.65 2 0 15.53-999 ?-999 ?-999 ? O1 PG4 D 114 mVAL.B 47 25.18 34.54 49.85 24.34 34.00 49.79 27.03 33.09 49.17 26.30 32.27 48.59 26.46 33.97 50.29 26.25 33.05 51.55 3 0 15.19-999 ?-999 ?-999 ? O1 PG4 D 114 mALA.B 48 28.33 33.26 48.88 28.76 34.02 49.38 29.40 31.13 48.67 30.41 31.09 49.42 29.04 32.42 47.91 30.30 33.13 47.40 2 0 18.42-999 ?-999 ?-999 ? O1 PG4 D 114 mGLY.B 49 28.57 30.10 48.50 27.82 30.29 47.86 30.05 28.10 48.92 30.51 27.33 49.76 28.74 28.81 49.18-999.99-999.99-999.99 1 0 19.08-999 ?-999 ?-999 ? O1 PG4 D 114 mSER.B 50 30.66 28.35 47.75 30.16 28.99 47.17 33.18 28.64 47.64 34.28 28.32 47.17 31.94 27.74 47.36 31.88 27.40 45.88 2 0 21.99-999 ?-999 ?-999 ? O1 PG4 D 114 mASP~B 51 33.04 29.74 48.39 32.12 29.90 48.73 34.72 30.38 50.07 34.08 30.74 51.05 34.18 30.62 48.67 33.79 32.08 48.52 2 0 20.44-999 ?-999 ?-999 ? O1 PG4 D 114 mTHR~B 52 35.94 29.82 50.16 36.37 29.66 49.27 36.66 30.66 52.38 36.25 30.54 53.53 36.58 29.47 51.44 38.00 28.86 51.21 2 0 20.35-999 ?-999 ?-999 ? O1 PG4 D 114 mALA~B 53 37.13 31.79 51.90 37.37 31.75 50.93 35.92 33.50 53.35 35.88 33.90 54.51 37.26 33.00 52.77 37.99 34.13 52.03 2 0 18.38-999 ?-999 ?-999 ? O1 PG4 D 114 mGLU~B 54 34.85 33.45 52.54 35.08 33.14 51.62 33.01 32.93 54.12 32.47 33.42 55.11 33.48 33.82 52.96 32.51 33.61 51.78 2 0 15.53-999 ?-999 ?-999 ? O1 PG4 D 114 mLEU~B 55 33.25 31.62 53.99 33.68 31.36 53.12 33.75 30.83 56.29 33.23 30.72 57.41 32.88 30.66 55.02 32.94 29.21 54.49 3 0 15.41-999 ?-999 ?-999 ? O1 PG4 D 114 mGLU~B 56 35.05 31.12 56.14 35.37 31.12 55.19 35.45 32.67 58.07 35.61 32.72 59.30 35.92 31.41 57.30 37.40 31.59 56.92 2 0 15.73-999 ?-999 ?-999 ? O1 PG4 D 114 mTHR~B 57 34.92 33.65 57.35 34.93 33.47 56.37 33.10 34.63 58.69 32.90 35.18 59.77 34.39 34.90 57.93 34.21 35.98 56.85 2 0 12.65-999 ?-999 ?-999 ? O1 PG4 D 114 mILE~B 58 32.22 33.77 58.15 32.48 33.46 57.24 31.41 32.62 60.15 30.87 32.91 61.20 30.99 33.34 58.87 30.08 32.48 58.01 3 0 10.57-999 ?-999 ?-999 ? O1 PG4 D 114 mLYS~B 59 32.39 31.72 60.09 32.77 31.60 59.17 33.42 31.97 62.33 33.04 31.90 63.51 32.87 31.00 61.28 33.93 29.95 60.92 2 0 12.48-999 ?-999 ?-999 ? O1 PG4 D 114 mLYS~B 60 34.33 32.84 61.91 34.50 32.82 60.93 34.08 34.82 63.48 34.06 34.98 64.69 35.00 33.75 62.87 36.23 34.43 62.21 2 0 12.16-999 ?-999 ?-999 ? O1 PG4 D 114 mASN~B 61 33.30 35.48 62.64 33.34 35.13 61.70 31.08 36.26 63.53 30.59 36.84 64.51 32.48 36.62 63.08 32.42 37.69 61.97 2 0 8.61-999 ?-999 ?-999 ? O1 PG4 D 114 mPHE~B 62 30.44 35.31 62.85 30.96 34.91 62.09 29.11 33.82 64.28 28.65 34.01 65.39 29.08 34.94 63.24 28.22 34.61 62.01 3 0 6.75-999 ?-999 ?-999 ? O1 PG4 D 114 mLEU.B 63 29.72 32.67 63.98 30.17 32.67 63.09 30.51 31.71 66.19 30.03 31.40 67.27 29.69 31.53 64.91 30.07 30.20 64.22 3 0 9.18-999 ?-999 ?-999 ? C2 PG4 D 114 mMETB 64 31.75 32.18 66.04 32.02 32.40 65.11 32.28 33.63 68.00 32.01 33.55 69.20 32.61 32.36 67.21 34.09 32.31 66.83 2 0 10.60-999 ?-999 ?-999 ? C3 PG4 D 114 mLYS.B 65 32.24 34.76 67.32 32.35 34.66 66.34 30.59 36.28 68.42 30.34 36.57 69.60 32.04 36.04 68.01 32.62 37.22 67.20 2 0 8.38-999 ?-999 ?-999 ? C4 PG4 D 114 mLYS.B 66 29.64 36.13 67.49 29.98 35.82 66.60 27.50 35.28 68.53 26.83 35.54 69.52 28.22 36.40 67.79 27.46 36.85 66.52 2 0 -4.73-999 ?-999 ?-999 ? C3 PG4 D 114s mLEU.B 67 27.64 34.02 68.10 28.20 33.94 67.27 27.83 32.33 69.97 27.31 31.51 70.74 27.01 32.88 68.78 26.65 31.73 67.81 3 0 6.36-999 ?-999 ?-999 ? C3 PG4 D 114 mGLY.B 68 29.10 32.72 70.13 29.44 33.35 69.43 30.35 30.81 71.24 30.60 30.23 72.30 29.90 32.26 71.24-999.99-999.99-999.99 1 0 9.11-999 ?-999 ?-999 ? C4 PG4 D 114 mLEU.B 69 30.49 30.23 70.05 30.32 30.84 69.28 32.39 28.65 69.99 33.14 29.56 69.65 30.86 28.82 69.92 30.29 28.25 68.63 3 0 11.96-999 ?-999 ?-999 ? C3 PG4 D 114 mALA.B 70 32.82 27.46 70.43 32.08 26.82 70.65 34.81 26.75 69.21 34.19 25.96 68.49 34.25 27.14 70.56 34.45 26.00 71.59 2 0 15.47-999 ?-999 ?-999 ? C3 PG4 D 114 mASP.B 71 35.98 27.30 68.86 36.33 27.95 69.53 36.90 25.46 67.61 37.56 24.92 68.50 36.66 26.96 67.58 37.99 27.71 67.45 2 0 17.11-999 ?-999 ?-999 ? C3 PG4 D 114 mSER~B 72 36.30 24.78 66.64 35.85 25.36 65.96 35.76 22.90 65.22 35.15 23.73 64.53 36.30 23.33 66.57 35.42 22.78 67.69 2 0 19.54-999 ?-999 ?-999 ? C3 PG4 D 114 mGLU~B 73 35.95 21.64 64.86 36.37 21.13 65.61 33.98 21.29 63.37 33.51 21.41 62.23 35.56 21.07 63.47 36.17 19.69 63.08 2 0 21.13-999 ?-999 ?-999 ? C2 PG4 D 114 mSER~B 74 33.22 21.29 64.47 33.74 21.17 65.32 31.31 22.75 63.68 30.21 22.80 63.11 31.74 21.46 64.39 31.09 21.41 65.76 2 0 18.78-999 ?-999 ?-999 ? C2 PG4 D 114 mLEU~B 75 32.16 23.79 63.72 33.02 23.61 64.19 31.78 25.06 61.60 30.75 25.31 61.01 31.81 25.09 63.13 32.73 26.19 63.67 3 0 15.80-999 ?-999 ?-999 ? C2 PG4 D 114 mMETB 76 32.87 24.66 60.99 33.64 24.46 61.60 31.99 23.38 59.11 31.36 23.45 58.06 32.91 24.53 59.53 34.35 24.35 59.03 2 0 17.77-999 ?-999 ?-999 ? C2 PG4 D 114 mGLY~B 77 31.88 22.35 59.94 32.48 22.42 60.74 29.53 21.68 59.60 28.80 21.28 58.71 30.97 21.23 59.71-999.99-999.99-999.99 1 0 19.56-999 ?-999 ?-999 ? C2 PG4 D 114 mGLY~B 78 29.15 22.58 60.51 29.85 22.81 61.18 27.57 24.03 59.31 26.49 23.95 58.72 27.81 23.17 60.52-999.99-999.99-999.99 1 0 16.56-999 ?-999 ?-999 ? C2 PG4 D 114 mILE~B 79 28.53 24.88 58.93 29.33 24.88 59.53 28.25 24.83 56.50 27.37 25.05 55.71 28.41 25.71 57.74 29.62 26.66 57.59 3 0 15.67-999 ?-999 ?-999 ? C2 PG4 D 114 mGLN~B 80 29.09 23.81 56.37 29.75 23.73 57.12 27.66 22.19 55.19 27.06 22.06 54.12 29.02 22.90 55.23 30.18 21.91 55.24 2 0 19.42-999 ?-999 ?-999 ? C2 PG4 D 114 mSER~B 81 27.14 21.78 56.33 27.72 21.98 57.12 24.69 22.00 55.96 23.83 21.57 55.20 25.85 21.12 56.44 25.61 20.65 57.87 2 0 19.66-999 ?-999 ?-999 ? C2 PG4 D 114 mVAL~B 82 24.66 23.27 56.41 25.43 23.49 57.00 23.64 24.51 54.57 22.60 24.62 53.92 23.63 24.24 56.07 23.84 25.57 56.87 3 0 17.05-999 ?-999 ?-999 ? C2 PG4 D 114 mILE~B 83 24.86 24.68 54.04 25.62 24.57 54.69 24.56 23.78 51.76 23.88 23.96 50.75 25.04 24.99 52.62 26.49 25.43 52.29 3 0 18.54-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU~B 84 24.88 22.56 52.20 25.46 22.55 53.02 22.90 21.22 51.57 22.26 20.86 50.56 24.42 21.34 51.53 25.08 20.08 52.12 2 0 22.04-999 ?-999 ?-999 ? C1 PG4 D 114 mTHR~B 85 22.31 21.49 52.74 22.97 21.69 53.46 20.15 22.51 51.96 19.16 22.19 51.30 20.84 21.50 52.91 20.48 21.80 54.35 2 0 21.26-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~B 86 20.71 23.71 51.88 21.52 23.81 52.45 20.21 24.30 49.57 19.27 24.55 48.81 20.16 24.77 51.02 20.93 26.07 51.18 3 0 19.95-999 ?-999 ?-999 ? C1 PG4 D 114 mGLY~B 87 21.30 23.63 49.21 22.03 23.65 49.89 22.61 23.38 47.13 22.77 24.59 46.93 21.44 22.92 47.95-999.99-999.99-999.99 1 0 23.23-999 ?-999 ?-999 ? C1 PG4 D 114 mARG.B 88 23.38 22.41 46.62 23.11 21.49 46.90 24.09 23.42 44.45 24.84 24.22 43.92 24.52 22.70 45.72 25.27 21.40 45.35 2 0 24.97-999 ?-999 ?-999 ? C1 PG4 D 114 mSER.B 89 22.88 23.12 43.94 22.39 22.42 44.45 21.80 25.20 42.95 21.46 25.89 41.96 22.35 23.78 42.72 21.24 22.93 42.08 2 0 26.65-999 ?-999 ?-999 ? C1 PG4 D 114 mGLU.B 90 21.69 25.67 44.22 22.02 25.05 44.93 22.15 28.11 44.36 23.10 28.18 45.13 21.12 26.98 44.51 20.51 27.00 45.92 2 0 23.48-999 ?-999 ?-999 ? C1 PG4 D 114 mARG.B 91 21.94 29.01 43.40 21.11 28.85 42.87 22.56 31.41 43.92 23.38 32.33 43.92 22.88 30.12 43.15 22.98 30.39 41.64 2 0 23.15-999 ?-999 ?-999 ? C1 PG4 D 114 mASN.B 92 21.38 31.47 44.56 20.81 30.66 44.41 20.74 32.09 46.84 19.60 31.93 47.32 20.95 32.59 45.40 19.66 33.22 44.85 2 0 20.30-999 ?-999 ?-999 ? C1 PG4 D 114 mLYS.B 93 21.84 31.80 47.53 22.69 31.90 47.01 21.73 32.63 49.79 22.77 33.22 50.00 21.76 31.36 48.94 22.94 30.47 49.31 2 0 17.45-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~B 94 20.54 33.01 50.26 19.79 32.39 50.06 21.08 34.15 52.36 20.93 33.15 53.05 20.39 34.26 51.02 18.94 34.67 51.18 3 0 14.61-999 ?-999 ?-999 ? C1 PG4 D 114 mARG~B 95 21.88 35.18 52.69 21.90 35.96 52.07 21.71 35.05 55.13 22.05 34.35 56.06 22.65 35.15 53.84 23.44 36.46 53.91 2 0 11.38-999 ?-999 ?-999 ? C1 PG4 D 114 mALA~B 96 20.54 35.71 55.10 20.39 36.25 54.28 19.13 34.15 56.47 18.99 33.72 57.60 19.57 35.61 56.23 18.34 36.52 56.02 2 0 9.73-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~B 97 18.91 33.42 55.37 19.05 33.91 54.51 19.67 31.16 56.03 19.47 30.29 56.88 18.51 32.01 55.47 18.05 31.46 54.10 3 0 12.48-999 ?-999 ?-999 ? C1 PG4 D 114 mVAL~B 98 20.89 31.40 55.54 20.90 32.07 54.80 22.25 30.99 57.56 22.43 30.08 58.37 22.08 30.72 56.06 23.36 31.08 55.25 3 0 11.98-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~B 99 22.15 32.26 57.96 21.97 32.90 57.21 21.18 32.04 60.22 21.44 31.55 61.31 22.30 32.64 59.39 22.40 34.16 59.57 3 0 8.33-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~B 100 19.96 32.01 59.70 19.88 32.44 58.80 19.13 29.91 60.62 18.94 29.40 61.73 18.86 31.39 60.40 17.56 31.57 59.60 3 0 9.86-999 ?-999 ?-999 ? C1 PG4 D 114 mMETB 101 19.55 29.23 59.56 19.64 29.78 58.73 20.97 27.48 60.65 20.88 26.50 61.41 19.84 27.77 59.65 20.10 27.14 58.27 2 0 12.71-999 ?-999 ?-999 ? C2 PG4 D 114 mLEU~B 102 22.01 28.29 60.65 21.96 29.02 59.96 22.65 28.31 63.03 23.00 27.53 63.91 23.12 28.11 61.60 24.29 29.08 61.28 3 0 11.00-999 ?-999 ?-999 ? C2 PG4 D 114 mTHR~B 103 21.84 29.34 63.25 21.63 29.87 62.43 20.50 28.47 65.12 20.72 28.05 66.27 21.31 29.64 64.57 20.48 30.98 64.54 2 0 9.03-999 ?-999 ?-999 ? C2 PG4 D 114 mLYS~B 104 19.64 27.94 64.30 19.55 28.43 63.43 19.79 25.51 64.86 19.62 24.77 65.79 18.89 26.76 64.65 17.86 26.50 63.57 2 0 12.50-999 ?-999 ?-999 ? C2 PG4 D 114 mHIS~B 105 20.70 25.32 63.95 20.71 26.04 63.26 22.37 24.00 65.28 22.50 22.90 65.81 21.60 24.14 63.97 22.58 24.22 62.79 3 0 14.41-999 ?-999 ?-999 ? C2 PG4 D 114 mPHE~B 106 22.83 25.13 65.82 22.62 25.95 65.28 22.74 25.47 68.30 23.30 25.56 69.38 23.59 25.17 67.06 24.75 26.17 66.93 3 0 13.21-999 ?-999 ?-999 ? C2 PG4 D 114 mGLY.B 107 21.43 25.61 68.17 21.12 25.49 67.22 20.78 27.26 69.96 20.54 27.40 71.15 20.54 25.90 69.29-999.99-999.99-999.99 1 0 13.00-999 ?-999 ?-999 ? C3 PG4 D 114 mLYS~B 108 21.20 28.26 69.16 21.23 28.01 68.19 20.53 30.70 69.33 20.88 31.89 69.27 21.59 29.61 69.63 22.96 29.99 69.09 2 0 9.22-999 ?-999 ?-999 ? C3 PG4 D 114 mGLU~B 109 19.27 30.31 69.23 19.16 29.33 69.36 18.17 32.46 69.94 17.86 33.57 69.55 18.16 31.25 68.96 16.77 30.57 69.02 2 0 9.23-999 ?-999 ?-999 ? C3 PG4 D 114 mSER~B 110 18.60 32.25 71.18 18.89 31.30 71.35 19.55 34.49 71.94 19.27 35.56 72.47 18.64 33.31 72.20 18.94 32.71 73.59 2 0 8.43-999 ?-999 ?-999 ? C3 PG4 D 114 mVAL~B 111 20.60 34.36 71.12 20.73 33.44 70.76 20.69 36.66 70.07 21.13 37.83 70.11 21.48 35.51 70.79 22.76 35.15 69.98 3 0 -4.67-999 ?-999 ?-999 ? C3 PG4 D 114s mTYR~B 112 19.55 36.33 69.47 19.36 35.34 69.50 17.68 38.01 69.73 16.96 38.90 69.27 18.66 37.29 68.81 17.93 36.63 67.63 3 0 -5.44-999 ?-999 ?-999 ? C3 PG4 D 114s mGLY~B 113 17.66 37.67 71.01 18.30 36.93 71.25 15.31 37.91 71.79 14.44 38.44 72.48 16.76 38.33 71.98-999.99-999.99-999.99 1 0 8.15-999 ?-999 ?-999 ? C4 PG4 D 114 mGLY.C 0 -21.99 48.97 32.42 -22.76 49.10 31.80 -19.51 48.58 32.62 -19.47 48.32 31.41 -20.83 48.78 33.35-999.99-999.99-999.99 1 0 41.69-999 ?-999 ?-999 ? O3 PG4 D 115 mMETC 1 -18.41 48.70 33.38 -18.63 48.92 34.33 -16.22 47.46 33.66 -14.98 47.55 33.75 -17.03 48.53 32.87 -16.30 49.89 32.83 2 0 40.29-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~C 2 -16.93 46.42 34.17 -17.92 46.51 34.04 -15.47 45.63 36.06 -15.91 46.34 36.98 -16.33 45.28 34.86-999.99-999.99-999.99 1 0 39.27-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~C 3 -14.21 45.16 36.04 -13.97 44.66 35.21 -13.01 46.84 37.47 -12.84 47.19 38.64 -13.28 45.38 37.16 -11.96 44.64 36.93 2 0 36.02-999 ?-999 ?-999 ? O3 PG4 D 115 mARG~C 4 -12.98 47.70 36.46 -13.13 47.28 35.56 -13.73 49.75 37.67 -13.33 50.51 38.56 -12.73 49.14 36.67 -12.83 49.93 35.37 2 0 35.00-999 ?-999 ?-999 ? O3 PG4 D 115 mASP~C 5 -15.01 49.39 37.54 -15.18 48.74 36.80 -15.87 49.43 39.84 -16.06 50.20 40.78 -16.05 49.93 38.42 -17.45 49.56 37.88 2 0 34.79-999 ?-999 ?-999 ? O3 PG4 D 115 mASP~C 6 -15.47 48.16 40.00 -15.38 47.65 39.14 -14.01 48.31 42.01 -14.04 48.62 43.21 -15.21 47.61 41.34 -14.94 46.10 41.27 2 0 32.69-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU~C 7 -12.97 48.56 41.24 -13.06 48.21 40.30 -12.15 50.70 42.15 -11.79 51.13 43.24 -11.78 49.27 41.74 -10.65 49.27 40.72 3 0 30.20-999 ?-999 ?-999 ? O3 PG4 D 115 mILE~C 8 -12.88 51.43 41.29 -13.09 50.94 40.45 -14.13 52.79 42.93 -13.93 53.62 43.83 -13.31 52.91 41.72 -14.01 53.64 40.57 3 0 29.99-999 ?-999 ?-999 ? O3 PG4 D 115 mALA~C 9 -15.04 51.82 43.06 -15.11 51.22 42.26 -14.95 51.44 45.50 -15.14 52.05 46.58 -15.85 51.67 44.27 -16.84 50.53 44.10 2 0 29.53-999 ?-999 ?-999 ? O3 PG4 D 115 mGLN~C 10 -13.94 50.58 45.34 -13.87 50.16 44.43 -12.21 51.55 46.83 -12.00 51.82 48.03 -13.02 50.29 46.43 -12.03 49.17 46.05 2 0 26.64-999 ?-999 ?-999 ? O3 PG4 D 115 mTYR~C 11 -11.78 52.29 45.82 -12.02 51.96 44.91 -11.83 54.53 46.84 -11.35 55.13 47.81 -11.00 53.51 46.08 -10.46 54.14 44.79 3 0 25.04-999 ?-999 ?-999 ? O3 PG4 D 115 mALA~C 12 -13.07 54.72 46.40 -13.30 54.19 45.58 -14.27 55.21 48.51 -14.32 56.06 49.42 -13.99 55.64 47.06 -15.30 55.78 46.29 2 0 25.51-999 ?-999 ?-999 ? O3 PG4 D 115 mASP~C 13 -14.44 53.91 48.74 -14.40 53.34 47.91 -13.46 53.60 50.99 -13.64 54.02 52.11 -14.67 53.38 50.08 -15.05 51.89 50.04 2 0 24.05-999 ?-999 ?-999 ? O3 PG4 D 115 mASP~C 14 -12.25 53.35 50.47 -12.27 53.01 49.54 -10.88 55.07 51.59 -10.53 55.40 52.69 -11.03 53.58 51.24 -9.77 53.14 50.50 2 0 20.86-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU~C 15 -11.16 55.94 50.65 -11.42 55.52 49.78 -11.99 57.83 52.06 -11.57 58.56 52.95 -11.08 57.40 50.93 -11.34 58.22 49.66 3 0 20.52-999 ?-999 ?-999 ? O3 PG4 D 115 mARG~C 16 -13.22 57.35 52.02 -13.41 56.79 51.22 -13.87 56.94 54.41 -13.75 57.61 55.43 -14.20 57.64 53.09 -15.63 57.30 52.61 2 0 20.93-999 ?-999 ?-999 ? C4 PG4 D 115 mASN~C 17 -13.69 55.63 54.38 -13.63 55.28 53.45 -12.22 54.50 56.16 -12.11 54.06 57.30 -13.60 54.79 55.60 -14.35 53.46 55.37 2 0 19.26-999 ?-999 ?-999 ? C4 PG4 D 115 mLYS~C 18 -11.19 54.70 55.37 -11.46 54.97 54.45 -9.03 55.88 55.85 -8.11 56.01 56.65 -9.79 54.55 55.82 -9.05 53.53 54.98 2 0 16.46-999 ?-999 ?-999 ? O3 PG4 D 115 mCYH.C 19 -9.41 56.85 55.02 -10.20 56.63 54.45 -9.48 59.31 55.53 -8.93 60.41 55.62 -8.70 58.14 54.97 -8.28 58.44 53.53 2 0 15.84-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY.C 20 -10.75 59.11 55.88 -11.05 58.17 55.72 -11.90 61.34 55.53 -12.01 62.47 56.00 -11.61 60.17 56.44-999.99-999.99-999.99 1 0 16.66-999 ?-999 ?-999 ? C4 PG4 D 115 mMETC 21 -11.99 61.09 54.22 -11.85 60.12 54.00 -13.55 61.87 52.43 -13.84 60.75 52.22 -12.26 62.10 53.21 -11.09 62.18 52.23 2 0 19.62-999 ?-999 ?-999 ? C4 PG4 D 115 mGLU.C 22 -14.27 62.90 52.01 -13.95 63.78 52.37 -14.84 62.73 49.72 -14.26 63.73 49.29 -15.43 62.77 51.13 -16.41 63.94 51.27 2 0 23.34-999 ?-999 ?-999 ? C4 PG4 D 115 mPRO.C 23 -14.97 61.59 49.00 -15.50 60.84 49.40 -15.00 62.42 46.63 -16.24 62.51 46.55 -14.34 61.53 47.68 -14.47 60.06 47.28 3 0 25.17-999 ?-999 ?-999 ? C4 PG4 D 115 mASP~C 24 -14.16 63.11 45.85 -13.21 63.02 46.14 -14.52 62.89 43.57 -13.42 62.55 43.08 -14.59 63.92 44.69 -13.65 65.08 44.45 2 0 28.06-999 ?-999 ?-999 ? C4 PG4 D 115 mMETC 25 -15.65 62.33 43.22 -16.46 62.70 43.67 -15.12 61.61 40.89 -14.44 60.78 40.28 -15.67 61.24 42.25 -17.08 60.63 42.13 2 0 30.31-999 ?-999 ?-999 ? O3 PG4 D 115 mALA~C 26 -15.41 62.82 40.41 -16.01 63.35 41.01 -13.39 63.31 39.12 -12.78 62.83 38.18 -14.90 63.30 39.12 -15.40 64.71 38.85 2 0 32.77-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU~C 27 -12.81 63.83 40.18 -13.44 64.19 40.86 -10.82 62.44 40.47 -9.80 62.10 39.87 -11.34 63.86 40.31 -10.89 64.74 41.49 3 0 30.20-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU~C 28 -11.47 61.63 41.29 -12.28 62.04 41.71 -10.99 59.49 40.20 -10.03 58.74 39.93 -11.00 60.25 41.52 -11.82 59.53 42.59 3 0 28.56-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU~C 29 -12.04 59.65 39.40 -12.76 60.23 39.79 -10.94 59.47 37.16 -10.31 58.64 36.49 -12.10 59.01 38.07 -13.47 59.26 37.42 2 0 32.12-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~C 30 -10.60 60.78 37.18 -11.17 61.34 37.77 -8.13 60.78 36.90 -7.26 60.42 36.09 -9.48 61.30 36.39 -9.46 62.81 36.38 2 0 32.80-999 ?-999 ?-999 ? O3 PG4 D 115 mVAL~C 31 -7.95 60.71 38.22 -8.73 61.01 38.78 -6.51 58.74 38.42 -5.43 58.32 38.01 -6.70 60.22 38.78 -6.62 60.47 40.30 3 0 29.62-999 ?-999 ?-999 ? O3 PG4 D 115 mTHR~C 32 -7.58 57.98 38.55 -8.38 58.48 38.88 -7.23 56.30 36.76 -6.40 55.47 36.46 -7.60 56.56 38.24 -8.96 55.94 38.60 2 0 30.44-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~C 33 -7.82 57.06 35.86 -8.49 57.70 36.24 -6.05 57.30 34.19 -5.38 56.59 33.44 -7.53 56.96 34.45 -8.46 57.85 33.67 2 0 34.03-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~C 34 -5.52 58.33 34.85 -6.16 58.81 35.45 -3.16 57.65 35.19 -1.99 57.66 34.78 -4.13 58.72 34.72-999.99-999.99-999.99 1 0 33.00-999 ?-999 ?-999 ? O3 PG4 D 115 mCYH~C 35 -3.61 56.73 36.05 -4.55 56.87 36.35 -2.54 54.57 35.36 -1.57 53.82 35.41 -2.76 55.60 36.49 -3.32 54.91 37.74 2 0 31.21-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~C 36 -3.45 54.54 34.38 -4.22 55.17 34.49 -3.51 52.21 33.61 -4.37 51.89 34.45 -3.32 53.66 33.24-999.99-999.99-999.99 1 0 34.72-999 ?-999 ?-999 ? O3 PG4 D 115 mPRO~C 37 -2.70 51.31 33.01 -2.00 51.69 32.41 -2.41 49.40 34.65 -2.78 48.28 35.05 -2.89 49.87 33.28 -2.04 49.21 32.16 3 0 35.39-999 ?-999 ?-999 ? O3 PG4 D 115 mALA~C 38 -1.65 50.22 35.39 -1.42 51.08 34.93 -2.32 49.41 37.65 -2.10 48.54 38.49 -1.20 49.90 36.74 -0.49 51.11 37.40 2 0 31.89-999 ?-999 ?-999 ? O3 PG4 D 115 mILE~C 39 -3.51 50.00 37.47 -3.55 50.67 36.74 -5.08 48.20 38.19 -5.59 47.67 39.15 -4.65 49.65 38.32 -5.92 50.60 38.15 3 0 30.93-999 ?-999 ?-999 ? O3 PG4 D 115 mTYR~C 40 -4.88 47.60 37.01 -4.44 48.20 36.33 -4.13 45.20 37.03 -4.35 44.00 36.97 -5.26 46.19 36.74 -5.74 45.99 35.30 3 0 33.67-999 ?-999 ?-999 ? O3 PG4 D 115 mASN~C 41 -2.95 45.71 37.32 -2.95 46.71 37.33 -1.59 44.80 39.10 -1.44 45.81 39.78 -1.77 44.92 37.59 -0.54 45.58 36.96 2 0 32.90-999 ?-999 ?-999 ? O3 PG4 D 115 mARG.C 42 -1.58 43.58 39.64 -1.64 42.85 38.96 -0.41 44.15 41.81 -0.72 44.92 42.71 -1.50 43.36 41.11 -1.28 41.86 41.48 2 0 30.50-999 ?-999 ?-999 ? O3 PG4 D 115 mASP.C 43 0.84 43.96 41.42 0.94 43.31 40.66 1.95 46.15 41.84 2.15 46.91 42.79 1.96 44.65 42.08 3.33 44.04 41.72 2 0 28.89-999 ?-999 ?-999 ? O3 PG4 D 115 mALA.C 44 1.66 46.58 40.61 1.47 45.86 39.94 0.45 48.73 40.90 0.53 49.93 41.07 1.65 48.00 40.29 1.66 48.22 38.78 2 0 29.06-999 ?-999 ?-999 ? O3 PG4 D 115 mSER.C 45 -0.63 48.01 41.27 -0.53 47.02 41.17 -1.77 49.20 43.21 -2.66 49.96 43.60 -1.84 48.67 41.78 -3.06 47.74 41.68 2 0 27.60-999 ?-999 ?-999 ? O3 PG4 D 115 mTHR.C 46 -0.80 48.75 44.00 -0.18 48.10 43.55 0.73 49.78 45.63 1.67 49.53 44.85 -0.66 49.19 45.40 -0.92 48.07 46.45 2 0 23.95-999 ?-999 ?-999 ? O3 PG4 D 115 mVAL.C 47 0.83 50.50 46.73 -0.02 50.51 47.26 2.53 50.60 48.44 1.76 50.44 49.40 2.03 51.20 47.14 1.70 52.69 47.38 3 0 21.52-999 ?-999 ?-999 ? O3 PG4 D 115 mALA.C 48 3.84 50.28 48.48 4.31 50.42 47.60 4.93 51.06 50.43 5.95 51.73 50.10 4.53 49.79 49.66 5.74 48.98 49.26 2 0 20.04-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY.C 49 4.13 51.39 51.42 3.39 50.73 51.57 5.62 52.81 52.97 5.97 53.93 53.28 4.31 52.61 52.22-999.99-999.99-999.99 1 0 16.55-999 ?-999 ?-999 ? O3 PG4 D 115 mSER.C 50 6.31 51.72 53.28 5.89 50.86 52.98 8.78 51.42 53.10 9.89 51.32 53.62 7.57 51.78 53.99 7.52 50.85 55.21 2 0 16.29-999 ?-999 ?-999 ? O3 PG4 D 115 mASP~C 51 8.58 51.28 51.77 7.64 51.46 51.47 10.28 52.19 50.31 9.63 52.95 49.60 9.65 50.90 50.85 9.08 50.08 49.72 2 0 20.06-999 ?-999 ?-999 ? O3 PG4 D 115 mTHR~C 52 11.56 52.41 50.60 12.00 51.67 51.10 12.21 53.89 48.71 11.96 54.99 48.26 12.22 53.67 50.20 13.67 53.72 50.68 2 0 20.92-999 ?-999 ?-999 ? O3 PG4 D 115 mALA~C 53 12.44 52.85 47.93 12.63 52.01 48.45 11.07 53.36 45.91 10.99 54.25 45.05 12.44 52.94 46.45 12.88 51.61 45.82 2 0 24.35-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU~C 54 10.02 52.74 46.41 10.25 52.02 47.06 8.38 54.59 46.25 7.88 55.28 45.36 8.65 53.09 46.03 7.66 52.28 46.90 2 0 23.20-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU~C 55 8.73 55.08 47.43 9.20 54.43 48.02 9.27 57.46 46.97 8.72 58.48 46.54 8.46 56.47 47.80 8.62 56.71 49.30 3 0 20.90-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU~C 56 10.55 57.14 46.72 10.87 56.30 47.16 10.83 58.06 44.42 10.97 59.08 43.77 11.37 58.01 45.85 12.84 57.57 45.82 2 0 23.71-999 ?-999 ?-999 ? O3 PG4 D 115 mTHR~C 57 10.27 56.95 43.94 10.28 56.18 44.58 8.39 57.68 42.55 8.17 58.41 41.59 9.69 56.87 42.61 9.46 55.40 42.19 2 0 26.14-999 ?-999 ?-999 ? O3 PG4 D 115 mILE~C 58 7.55 57.60 43.58 7.83 56.94 44.28 6.72 59.91 43.62 6.14 60.69 42.87 6.33 58.43 43.65 5.47 58.13 44.88 3 0 24.17-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~C 59 7.73 60.28 44.40 8.11 59.55 44.96 8.70 62.10 43.04 8.26 63.12 42.53 8.23 61.66 44.41 9.38 61.81 45.42 2 0 24.09-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~C 60 9.60 61.34 42.43 9.82 60.49 42.91 9.21 61.67 39.95 9.20 62.60 39.11 10.19 61.75 41.14 11.50 61.00 40.85 2 0 27.79-999 ?-999 ?-999 ? O3 PG4 D 115 mASN~C 61 8.42 60.62 39.86 8.47 60.00 40.65 6.14 61.00 38.87 5.59 61.55 37.91 7.54 60.40 38.71 7.44 58.92 38.36 2 0 29.30-999 ?-999 ?-999 ? O3 PG4 D 115 mPHE~C 62 5.58 60.91 40.04 6.13 60.48 40.76 4.25 62.88 40.66 3.68 63.75 39.99 4.23 61.42 40.22 3.37 60.57 41.15 3 0 27.35-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU.C 63 4.88 63.17 41.79 5.33 62.38 42.22 5.60 65.52 41.41 5.06 66.60 41.07 4.87 64.55 42.31 5.40 64.63 43.74 3 0 25.88-999 ?-999 ?-999 ? O3 PG4 D 115 mMETC 64 6.82 65.15 41.00 7.12 64.25 41.31 7.23 65.99 38.70 6.81 67.00 38.19 7.62 66.04 40.17 9.11 65.78 40.40 2 0 28.78-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS.C 65 7.28 64.85 38.05 7.53 64.06 38.62 5.53 64.99 36.27 5.23 65.86 35.45 7.00 64.77 36.61 7.55 63.46 35.99 2 0 31.78-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS.C 66 4.63 64.23 36.90 5.01 63.61 37.58 2.54 65.62 37.12 1.91 66.35 36.34 3.21 64.34 36.57 2.41 63.07 36.92 2 0 31.27-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU.C 67 2.66 65.89 38.42 3.21 65.23 38.92 2.82 68.38 38.79 2.28 69.48 38.98 2.02 67.09 39.02 1.74 66.92 40.51 3 0 29.47-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY.C 68 4.09 68.27 38.40 4.42 67.34 38.29 5.41 70.18 39.37 5.74 71.36 39.29 4.90 69.45 38.14-999.99-999.99-999.99 1 0 31.25-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU.C 69 5.47 69.50 40.52 5.12 68.57 40.46 7.53 70.13 41.68 8.16 69.18 41.21 6.00 70.09 41.74 5.58 69.30 42.98 3 0 28.33-999 ?-999 ?-999 ? O3 PG4 D 115 mALA.C 70 8.10 71.25 42.12 7.46 71.96 42.39 10.05 70.54 43.38 9.30 70.24 44.32 9.55 71.39 42.21 9.91 72.86 42.42 2 0 29.27-999 ?-999 ?-999 ? O3 PG4 D 115 mASP.C 71 11.30 70.10 43.32 11.80 70.35 42.49 12.02 70.19 45.67 12.58 71.28 45.62 11.88 69.31 44.40 13.26 68.75 43.98 2 0 27.34-999 ?-999 ?-999 ? O3 PG4 D 115 mSER~C 72 11.49 69.70 46.78 11.02 68.83 46.61 11.24 69.30 49.19 10.66 68.25 48.90 11.56 70.32 48.10 10.57 71.49 48.22 2 0 24.65-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU~C 73 11.57 69.62 50.43 12.00 70.52 50.50 9.83 68.44 51.76 9.48 67.41 52.31 11.32 68.75 51.57 11.90 69.31 52.88 2 0 21.16-999 ?-999 ?-999 ? O3 PG4 D 115 mSER~C 74 8.96 69.37 51.35 9.38 70.19 50.96 7.02 67.92 50.69 6.01 67.39 51.05 7.52 69.17 51.45 6.74 70.41 50.94 2 0 19.95-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU~C 75 7.76 67.50 49.64 8.61 68.01 49.49 7.31 65.10 49.57 6.25 64.47 49.69 7.32 66.40 48.80 8.12 66.32 47.50 3 0 20.90-999 ?-999 ?-999 ? O3 PG4 D 115 mMETC 76 8.46 64.70 50.13 9.26 65.27 49.95 7.65 63.65 52.21 7.03 62.67 52.64 8.51 63.50 50.94 9.93 63.11 51.29 2 0 18.49-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~C 77 7.59 64.86 52.79 8.20 65.54 52.38 5.24 64.81 53.61 4.55 64.19 54.40 6.70 65.14 53.94-999.99-999.99-999.99 1 0 15.76-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~C 78 4.81 65.20 52.40 5.50 65.69 51.86 3.17 63.46 51.72 2.11 62.97 52.06 3.44 64.93 51.94-999.99-999.99-999.99 1 0 16.68-999 ?-999 ?-999 ? O3 PG4 D 115 mILE~C 79 4.13 62.77 51.11 4.89 63.33 50.78 3.90 60.63 52.29 2.99 59.82 52.48 4.07 61.33 50.95 5.29 60.77 50.16 3 0 16.77-999 ?-999 ?-999 ? O3 PG4 D 115 mGLN~C 80 4.75 60.97 53.25 5.42 61.65 52.97 3.30 60.65 55.26 2.72 59.77 55.88 4.65 60.36 54.59 5.81 60.75 55.48 2 0 13.23-999 ?-999 ?-999 ? O3 PG4 D 115 mSER~C 81 2.81 61.88 55.10 3.40 62.47 54.56 0.38 61.48 55.10 -0.46 60.97 55.84 1.53 62.33 55.66 1.27 63.79 55.35 2 0 12.16-999 ?-999 ?-999 ? O3 PG4 D 115 mVAL~C 82 0.34 61.33 53.78 1.09 61.64 53.19 -0.70 59.06 53.53 -1.74 58.43 53.69 -0.76 60.72 53.29 -0.91 60.92 51.75 3 0 14.26-999 ?-999 ?-999 ? O3 PG4 D 115 mILE~C 83 0.50 58.49 53.66 1.26 59.11 53.45 0.14 56.94 55.48 -0.57 56.00 55.77 0.68 57.10 54.07 2.17 56.67 54.03 3 0 13.32-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU~C 84 0.49 57.88 56.37 1.08 58.60 55.99 -1.50 57.95 57.84 -2.13 57.25 58.64 0.04 57.86 57.78 0.67 59.00 58.58 2 0 9.62-999 ?-999 ?-999 ? O3 PG4 D 115 mTHR~C 85 -2.08 58.81 56.99 -1.43 59.32 56.43 -4.24 57.68 56.42 -5.26 57.32 56.97 -3.54 58.97 56.88 -3.93 60.14 55.92 2 0 11.45-999 ?-999 ?-999 ? O3 PG4 D 115 mTYR~C 86 -3.67 56.99 55.43 -2.82 57.38 55.08 -4.19 54.69 56.01 -5.14 53.92 56.19 -4.24 55.76 54.92 -3.47 55.29 53.69 3 0 13.85-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~C 87 -3.08 54.66 56.74 -2.42 55.37 56.48 -1.54 52.99 57.44 -1.47 52.27 56.45 -2.83 53.69 57.80-999.99-999.99-999.99 1 0 11.50-999 ?-999 ?-999 ? O3 PG4 D 115 mARG.C 88 -0.49 53.21 58.23 -0.69 53.76 59.04 0.83 51.13 57.81 1.58 50.59 56.97 0.83 52.67 57.92 1.87 53.18 58.93 2 0 11.18-999 ?-999 ?-999 ? O3 PG4 D 115 mSER.C 89 -0.03 50.47 58.57 -0.58 51.07 59.16 -1.22 48.47 57.57 -1.44 47.26 57.53 -0.17 49.01 58.56 -0.50 48.51 59.97 2 0 13.16-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU.C 90 -1.86 49.34 56.76 -1.63 50.31 56.92 -2.05 48.08 54.71 -1.09 48.59 54.11 -2.80 48.90 55.74 -3.44 50.11 55.03 2 0 15.71-999 ?-999 ?-999 ? O3 PG4 D 115 mARG.C 91 -2.49 46.86 54.49 -3.29 46.61 55.03 -2.07 46.37 52.06 -1.18 46.15 51.23 -1.83 45.97 53.52 -2.24 44.50 53.76 2 0 19.04-999 ?-999 ?-999 ? O3 PG4 D 115 mASN.C 92 -3.24 46.94 51.74 -3.84 47.08 52.53 -3.82 48.82 50.23 -4.94 49.33 50.29 -3.60 47.31 50.38 -4.83 46.54 49.94 2 0 20.99-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS.C 93 -2.71 49.53 50.11 -1.87 49.00 50.20 -2.76 51.17 48.36 -1.71 51.15 47.73 -2.74 50.97 49.87 -1.53 51.67 50.52 2 0 19.49-999 ?-999 ?-999 ? O3 PG4 D 115 mTYR~C 94 -3.93 51.40 47.81 -4.68 51.48 48.47 -3.38 52.78 45.84 -3.52 53.85 46.42 -4.08 51.52 46.36 -5.55 51.51 45.92 3 0 22.77-999 ?-999 ?-999 ? O3 PG4 D 115 mARG~C 95 -2.64 52.60 44.76 -2.64 51.66 44.44 -2.83 54.83 43.74 -2.51 56.00 43.99 -1.89 53.69 44.12 -1.14 53.18 42.89 2 0 23.92-999 ?-999 ?-999 ? O3 PG4 D 115 mALA~C 96 -4.01 54.48 43.17 -4.18 53.50 43.06 -5.39 56.39 43.98 -5.55 57.60 43.86 -4.94 55.53 42.78 -6.12 54.94 42.01 2 0 25.48-999 ?-999 ?-999 ? O3 PG4 D 115 mVAL~C 97 -5.60 55.74 45.13 -5.46 54.75 45.07 -4.84 57.31 46.90 -5.05 58.45 47.22 -5.98 56.43 46.37 -6.46 55.44 47.44 3 0 22.25-999 ?-999 ?-999 ? O3 PG4 D 115 mVAL~C 98 -3.63 56.78 46.92 -3.60 55.82 46.64 -2.27 58.78 46.40 -2.11 59.90 46.87 -2.45 57.55 47.34 -1.19 56.67 47.38 3 0 20.32-999 ?-999 ?-999 ? O3 PG4 D 115 mTYR~C 99 -2.37 58.55 45.10 -2.57 57.60 44.88 -3.33 60.70 44.22 -3.07 61.88 44.12 -2.20 59.63 44.10 -2.11 59.06 42.69 3 0 23.45-999 ?-999 ?-999 ? O3 PG4 D 115 mTYR~C 100 -4.55 60.26 44.47 -4.66 59.26 44.46 -5.32 62.05 45.95 -5.45 63.27 45.93 -5.65 61.19 44.72 -6.93 60.43 44.95 3 0 23.71-999 ?-999 ?-999 ? O3 PG4 D 115 mMETC 101 -4.92 61.39 47.03 -4.87 60.40 46.90 -3.44 63.08 48.09 -3.50 64.19 48.63 -4.57 62.09 48.27 -4.25 61.13 49.42 2 0 20.15-999 ?-999 ?-999 ? O3 PG4 D 115 mLEU~C 102 -2.40 62.69 47.35 -2.49 61.75 47.01 -1.69 64.78 46.22 -1.29 65.92 46.48 -1.25 63.59 47.06 -0.13 62.85 46.37 3 0 20.94-999 ?-999 ?-999 ? O3 PG4 D 115 mTHR~C 103 -2.57 64.55 45.24 -2.84 63.59 45.15 -3.79 66.66 45.24 -3.52 67.86 45.10 -3.07 65.62 44.39 -4.00 65.06 43.29 2 0 24.28-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~C 104 -4.68 66.20 46.13 -4.81 65.21 46.10 -4.41 67.74 48.06 -4.52 68.93 48.33 -5.37 67.09 47.05 -6.49 66.36 47.84 2 0 22.85-999 ?-999 ?-999 ? O3 PG4 D 115 mHIS~C 105 -3.45 66.96 48.57 -3.42 66.03 48.19 -1.73 68.67 49.15 -1.55 69.63 49.91 -2.53 67.45 49.61 -1.57 66.35 50.05 3 0 20.05-999 ?-999 ?-999 ? O3 PG4 D 115 mPHE~C 106 -1.29 68.63 47.90 -1.54 67.79 47.41 -1.33 70.73 46.50 -0.75 71.62 45.90 -0.53 69.71 47.29 0.60 69.13 46.44 3 0 22.85-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY.C 107 -2.64 70.62 46.49 -2.99 69.84 47.02 -3.22 71.57 44.26 -3.22 72.62 43.61 -3.48 71.58 45.76-999.99-999.99-999.99 1 0 25.49-999 ?-999 ?-999 ? O3 PG4 D 115 mLYS~C 108 -2.98 70.39 43.71 -3.07 69.64 44.37 -3.76 69.58 41.46 -3.51 68.97 40.42 -2.63 70.18 42.30 -1.32 69.38 42.19 2 0 27.73-999 ?-999 ?-999 ? O3 PG4 D 115 mGLU~C 109 -5.00 69.85 41.85 -5.06 70.38 42.70 -6.16 69.91 39.63 -6.69 69.26 38.72 -6.15 69.39 41.07 -7.48 69.78 41.74 2 0 29.23-999 ?-999 ?-999 ? O3 PG4 D 115 mSER~C 110 -5.56 71.11 39.44 -5.20 71.52 40.27 -4.86 70.78 37.04 -5.22 70.86 35.88 -5.46 71.73 38.10 -4.64 73.00 38.14 2 0 32.62-999 ?-999 ?-999 ? O3 PG4 D 115 mVAL~C 111 -3.97 69.89 37.46 -3.80 69.93 38.45 -4.28 68.04 35.81 -4.01 67.63 34.67 -3.30 68.93 36.57 -2.21 68.11 37.35 3 0 32.66-999 ?-999 ?-999 ? O3 PG4 D 115 mTYR~C 112 -5.43 67.75 36.43 -5.54 68.18 37.32 -7.51 67.63 35.07 -8.41 66.98 34.54 -6.44 66.89 35.85 -7.01 65.96 36.93 3 0 33.36-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY~C 113 -7.42 68.96 35.00 -6.69 69.34 35.57 -9.69 69.91 34.65 -10.54 70.47 33.92 -8.29 69.77 34.15-999.99-999.99-999.99 1 0 36.19-999 ?-999 ?-999 ? O3 PG4 D 115 mGLY.D 0 37.90 64.47 62.03 38.72 64.50 61.46 35.38 64.67 62.08 35.43 64.94 60.86 36.66 64.44 62.88-999.99-999.99-999.99 1 0 27.32-999 ?-999 ?-999 ? O3 PG4 D 114 mMETD 1 34.24 64.58 62.78 34.41 64.36 63.74 32.07 65.84 62.98 30.83 65.75 63.06 32.90 64.78 62.21 32.15 63.43 62.15 2 0 26.32-999 ?-999 ?-999 ? O1 PG4 D 114 mGLY~D 2 32.79 66.86 63.52 33.78 66.76 63.40 31.32 67.65 65.42 31.77 66.91 66.32 32.17 68.00 64.21-999.99-999.99-999.99 1 0 28.81-999 ?-999 ?-999 ? O3 PG4 D 114 mLYS~D 3 30.06 68.15 65.41 29.82 68.65 64.58 28.81 66.50 66.83 28.61 66.17 67.99 29.14 67.97 66.53 27.85 68.78 66.32 2 0 27.88-999 ?-999 ?-999 ? O3 PG4 D 114 mARG~D 4 28.77 65.65 65.81 28.95 66.07 64.92 29.50 63.60 66.98 29.11 62.85 67.87 28.50 64.22 66.00 28.57 63.43 64.69 2 0 24.14-999 ?-999 ?-999 ? O3 PG4 D 114 mASP~D 5 30.78 63.94 66.83 30.96 64.57 66.07 31.66 63.92 69.16 31.84 63.14 70.09 31.81 63.40 67.72 33.21 63.67 67.17 2 0 -23.93-999 ?-999 ?-999 ? O3 PG4 D 114s mASP~D 6 31.29 65.19 69.32 31.22 65.71 68.47 29.81 65.04 71.31 29.81 64.77 72.51 31.00 65.75 70.65 30.70 67.26 70.59 2 0 26.03-999 ?-999 ?-999 ? O3 PG4 D 114 mLEU~D 7 28.78 64.75 70.52 28.89 65.05 69.57 27.93 62.62 71.43 27.56 62.20 72.52 27.60 64.06 71.03 26.46 64.08 70.02 3 0 23.81-999 ?-999 ?-999 ? O3 PG4 D 114 mILE~D 8 28.66 61.88 70.58 28.80 62.36 69.72 29.90 60.53 72.22 29.66 59.70 73.10 29.17 60.41 71.02 29.94 59.69 69.89 3 0 -20.47-999 ?-999 ?-999 ? O3 PG4 D 114s mALA~D 9 30.83 61.47 72.34 30.92 62.07 71.54 30.72 61.84 74.78 30.90 61.22 75.83 31.64 61.61 73.56 32.67 62.73 73.44 2 0 22.64-999 ?-999 ?-999 ? O3 PG4 D 114 mGLN~D 10 29.74 62.74 74.63 29.71 63.19 73.74 27.99 61.74 76.09 27.78 61.46 77.27 28.78 63.00 75.72 27.77 64.10 75.33 2 0 23.84-999 ?-999 ?-999 ? O3 PG4 D 114 mTYR~D 11 27.53 61.01 75.08 27.74 61.37 74.18 27.62 58.76 76.08 27.14 58.16 77.05 26.79 59.77 75.33 26.26 59.14 74.02 3 0 20.41-999 ?-999 ?-999 ? O3 PG4 D 114 mALA~D 12 28.89 58.58 75.66 29.14 59.14 74.87 30.07 58.08 77.78 30.11 57.25 78.69 29.81 57.65 76.32 31.11 57.51 75.55 2 0 19.33-999 ?-999 ?-999 ? O3 PG4 D 114 mASP~D 13 30.24 59.39 78.01 30.19 59.97 77.19 29.26 59.65 80.22 29.39 59.19 81.33 30.48 59.92 79.35 30.80 61.42 79.29 2 0 22.76-999 ?-999 ?-999 ? O3 PG4 D 114 mASP~D 14 28.07 59.91 79.69 28.10 60.29 78.77 26.69 58.17 80.79 26.33 57.85 81.92 26.83 59.64 80.42 25.58 60.09 79.66 2 0 22.44-999 ?-999 ?-999 ? O3 PG4 D 114 mLEU~D 15 26.97 57.29 79.84 27.23 57.70 78.97 27.82 55.43 81.27 27.41 54.75 82.18 26.89 55.83 80.13 27.17 55.00 78.87 3 0 19.13-999 ?-999 ?-999 ? O3 PG4 D 114 mARG~D 16 29.05 55.95 81.25 29.24 56.55 80.48 29.70 56.31 83.65 29.63 55.63 84.69 30.01 55.64 82.31 31.40 55.99 81.82 2 0 20.89-999 ?-999 ?-999 ? O3 PG4 D 114 mASN~D 17 29.51 57.62 83.63 29.45 57.99 82.70 28.02 58.70 85.40 27.91 59.11 86.56 29.40 58.44 84.84 30.15 59.76 84.62 2 0 24.45-999 ?-999 ?-999 ? O3 PG4 D 114 mLYS~D 18 26.98 58.50 84.61 27.23 58.28 83.67 24.88 57.26 85.15 24.05 57.06 86.02 25.58 58.61 85.09 24.77 59.63 84.28 2 0 24.33-999 ?-999 ?-999 ? O3 PG4 D 114 mCYH.D 19 25.23 56.33 84.26 25.99 56.58 83.67 25.30 53.87 84.74 24.75 52.77 84.80 24.53 55.05 84.18 24.14 54.76 82.73 2 0 21.13-999 ?-999 ?-999 ? O3 PG4 D 114 mGLY.D 20 26.58 54.08 85.08 26.90 55.01 84.92 27.78 51.88 84.71 28.00 50.77 85.17 27.42 53.02 85.63-999.99-999.99-999.99 1 0 21.09-999 ?-999 ?-999 ? O3 PG4 D 114 mMETD 21 27.86 52.15 83.40 27.74 53.11 83.17 29.37 51.40 81.60 29.66 52.56 81.33 28.11 51.11 82.39 26.93 51.04 81.42 2 0 17.50-999 ?-999 ?-999 ? O3 PG4 D 114 mGLU.D 22 30.09 50.35 81.21 29.76 49.48 81.58 30.65 50.53 78.91 30.07 49.53 78.48 31.25 50.47 80.33 32.17 49.24 80.46 2 0 16.47-999 ?-999 ?-999 ? O3 PG4 D 114 mPRO.D 23 30.76 51.66 78.20 31.27 52.41 78.63 30.83 50.86 75.80 32.08 50.78 75.75 30.14 51.72 76.88 30.26 53.22 76.52 3 0 14.76-999 ?-999 ?-999 ? O3 PG4 D 114 mASP~D 24 30.01 50.18 75.00 29.06 50.23 75.30 30.34 50.50 72.72 29.25 50.84 72.26 30.45 49.43 73.81 29.56 48.23 73.55 2 0 11.62-999 ?-999 ?-999 ? O3 PG4 D 114 mMETD 25 31.47 51.08 72.36 32.28 50.70 72.81 30.99 51.78 70.02 30.27 52.57 69.41 31.52 52.16 71.39 32.93 52.74 71.31 2 0 -13.64-999 ?-999 ?-999 ? O3 PG4 D 114s mALA~D 26 31.32 50.58 69.54 31.94 50.06 70.12 29.25 50.08 68.29 28.63 50.57 67.37 30.80 50.10 68.25 31.33 48.72 67.97 2 0 11.27-999 ?-999 ?-999 ? O3 PG4 D 114 mLEU~D 27 28.68 49.54 69.34 29.33 49.18 70.01 26.66 50.90 69.63 25.63 51.21 69.01 27.22 49.48 69.47 26.78 48.61 70.67 3 0 9.29-999 ?-999 ?-999 ? O3 PG4 D 114 mLEU~D 28 27.29 51.71 70.46 28.10 51.30 70.89 26.80 53.90 69.39 25.85 54.65 69.14 26.83 53.08 70.70 27.65 53.78 71.77 3 0 12.85-999 ?-999 ?-999 ? O3 PG4 D 114 mGLU~D 29 27.83 53.76 68.58 28.55 53.17 68.93 26.72 53.97 66.36 26.10 54.78 65.68 27.88 54.44 67.28 29.26 54.26 66.62 2 0 14.33-999 ?-999 ?-999 ? O3 PG4 D 114 mLYS~D 30 26.41 52.67 66.37 27.00 52.12 66.96 23.93 52.62 66.07 23.07 52.97 65.26 25.30 52.12 65.57 25.32 50.60 65.59 2 0 12.06-999 ?-999 ?-999 ? O3 PG4 D 114 mVAL~D 31 23.75 52.66 67.40 24.53 52.31 67.92 22.33 54.64 67.65 21.23 55.06 67.24 22.52 53.16 68.01 22.50 52.93 69.54 3 0 12.90-999 ?-999 ?-999 ? O3 PG4 D 114 mTHR~D 32 23.40 55.40 67.76 24.20 54.91 68.08 23.04 57.08 65.98 22.16 57.88 65.69 23.40 56.83 67.44 24.74 57.45 67.78 2 0 16.45-999 ?-999 ?-999 ? O3 PG4 D 114 mLYS~D 33 23.65 56.32 65.07 24.32 55.69 65.46 21.86 56.07 63.38 21.20 56.73 62.58 23.35 56.41 63.65 24.30 55.51 62.88 2 0 16.57-999 ?-999 ?-999 ? O1 PG4 D 114 mGLY~D 34 21.33 55.06 64.07 21.98 54.61 64.68 18.94 55.71 64.41 17.77 55.68 63.97 19.93 54.66 63.97-999.99-999.99-999.99 1 0 15.49-999 ?-999 ?-999 ? O1 PG4 D 114 mCYH~D 35 19.37 56.62 65.30 20.30 56.45 65.61 18.33 58.80 64.65 17.45 59.64 64.77 18.52 57.74 65.75 19.08 58.40 67.01 2 0 16.96-999 ?-999 ?-999 ? O1 PG4 D 115 mGLY~D 36 19.18 58.78 63.62 19.92 58.10 63.68 19.24 61.11 62.84 20.08 61.43 63.70 19.04 59.67 62.49-999.99-999.99-999.99 1 0 18.45-999 ?-999 ?-999 ? O3 PG4 D 115 mPRO~D 37 18.44 62.01 62.23 17.75 61.63 61.61 18.16 63.91 63.88 18.53 65.01 64.29 18.61 63.46 62.50 17.79 64.12 61.37 3 0 18.61-999 ?-999 ?-999 ? O3 PG4 D 115 mALA~D 38 17.41 63.08 64.61 17.16 62.24 64.13 18.12 63.84 66.89 17.89 64.70 67.76 16.98 63.37 65.97 16.27 62.13 66.60 2 0 16.44-999 ?-999 ?-999 ? O3 PG4 D 115 mILE~D 39 19.33 63.30 66.70 19.40 62.65 65.94 20.85 65.13 67.46 21.39 65.65 68.40 20.45 63.67 67.58 21.71 62.75 67.46 3 0 19.32-999 ?-999 ?-999 ? O1 PG4 D 115 mTYR~D 40 20.61 65.75 66.30 20.15 65.16 65.63 19.88 68.14 66.37 20.12 69.34 66.39 20.99 67.16 66.05 21.41 67.35 64.60 3 0 21.44-999 ?-999 ?-999 ? C3 PG4 D 115 mASN~D 41 18.68 67.63 66.59 18.66 66.64 66.51 17.38 68.52 68.44 17.27 67.50 69.11 17.52 68.42 66.91 16.29 67.78 66.31 2 0 18.64-999 ?-999 ?-999 ? C3 PG4 D 115 mARG.D 42 17.33 69.74 68.98 17.33 70.48 68.31 16.23 69.15 71.16 16.55 68.38 72.06 17.30 69.94 70.45 17.11 71.44 70.78 2 0 18.87-999 ?-999 ?-999 ? C2 PG4 D 115 mASP.D 43 14.98 69.31 70.75 14.88 69.94 69.98 13.83 67.13 71.15 13.47 66.35 72.06 13.86 68.62 71.41 12.49 69.23 71.07 2 0 15.26-999 ?-999 ?-999 ? C2 PG4 D 115 mALA.D 44 14.19 66.71 69.94 14.45 67.43 69.30 15.37 64.54 70.24 15.29 63.34 70.42 14.19 65.28 69.61 14.17 65.07 68.11 2 0 13.98-999 ?-999 ?-999 ? C2 PG4 D 115 mSER.D 45 16.42 65.26 70.62 16.29 66.24 70.53 17.58 64.07 72.54 18.45 63.28 72.90 17.66 64.64 71.13 18.83 65.64 71.11 2 0 16.68-999 ?-999 ?-999 ? O1 PG4 D 115 mTHR.D 46 16.60 64.54 73.34 15.99 65.20 72.90 15.09 63.51 74.97 14.16 63.69 74.19 16.46 64.12 74.72 16.72 65.26 75.74 2 0 15.66-999 ?-999 ?-999 ? O1 PG4 D 115 mVAL.D 47 15.02 62.78 76.06 15.88 62.77 76.57 13.32 62.66 77.78 14.06 62.78 78.74 13.82 62.06 76.49 14.18 60.58 76.72 3 0 13.02-999 ?-999 ?-999 ? O1 PG4 D 115 mALA.D 48 12.03 63.02 77.78 11.59 62.90 76.90 10.90 62.25 79.71 9.89 61.60 79.33 11.34 63.52 78.96 10.16 64.39 78.55 2 0 12.64-999 ?-999 ?-999 ? C1 PG4 D 115 mGLY.D 49 11.67 61.90 80.72 12.39 62.56 80.92 10.20 60.40 82.20 9.90 59.26 82.50 11.49 60.65 81.48-999.99-999.99-999.99 1 0 13.43-999 ?-999 ?-999 ? C1 PG4 D 115 mSER.D 50 9.45 61.45 82.53 9.85 62.33 82.24 6.98 61.81 82.36 5.90 62.08 82.89 8.18 61.35 83.23 8.25 62.18 84.52 2 0 12.88-999 ?-999 ?-999 ? C1 PG4 D 115 mASP~D 51 7.17 61.88 81.03 8.09 61.60 80.74 5.53 61.05 79.53 6.20 60.29 78.86 6.14 62.32 80.10 6.76 63.15 79.00 2 0 9.66-999 ?-999 ?-999 ? C1 PG4 D 115 mTHR~D 52 4.24 60.85 79.78 3.80 61.63 80.24 3.60 59.36 77.90 3.90 58.25 77.46 3.56 59.59 79.40 2.11 59.58 79.90 2 0 7.30-999 ?-999 ?-999 ? C1 PG4 D 115 mALA~D 53 3.38 60.42 77.11 3.20 61.26 77.63 4.74 59.92 75.10 4.81 59.04 74.24 3.39 60.35 75.64 3.02 61.70 75.03 2 0 -4.10-999 ?-999 ?-999 ? C1 PG4 D 115s mGLU~D 54 5.78 60.56 75.60 5.54 61.29 76.23 7.43 58.72 75.49 7.97 58.04 74.61 7.17 60.22 75.24 8.15 61.05 76.10 2 0 6.31-999 ?-999 ?-999 ? C1 PG4 D 115 mLEU~D 55 7.07 58.23 76.67 6.59 58.87 77.28 6.58 55.85 76.16 7.14 54.82 75.74 7.36 56.85 77.00 7.18 56.56 78.48 3 0 7.12-999 ?-999 ?-999 ? O1 PG4 D 115 mGLU~D 56 5.30 56.16 75.89 4.96 56.98 76.35 5.05 55.29 73.57 4.96 54.26 72.89 4.51 55.30 74.99 3.04 55.73 74.94 2 0 -4.34-999 ?-999 ?-999 ? O1 PG4 D 115s mTHR~D 57 5.60 56.41 73.12 5.57 57.17 73.76 7.46 55.67 71.74 7.67 54.94 70.76 6.18 56.50 71.80 6.43 57.95 71.39 2 0 -3.67-999 ?-999 ?-999 ? O1 PG4 D 115s mILE~D 58 8.29 55.76 72.76 8.00 56.43 73.43 9.15 53.42 72.77 9.76 52.66 72.01 9.51 54.90 72.84 10.37 55.19 74.12 3 0 7.41-999 ?-999 ?-999 ? O1 PG4 D 115 mLYS~D 59 8.13 53.02 73.52 7.73 53.75 74.08 7.19 51.22 72.12 7.61 50.19 71.60 7.66 51.64 73.51 6.56 51.42 74.55 2 0 7.87-999 ?-999 ?-999 ? O1 PG4 D 115 mLYS~D 60 6.29 52.00 71.52 6.06 52.84 72.01 6.69 51.71 69.04 6.73 50.80 68.21 5.71 51.61 70.22 4.40 52.34 69.94 2 0 -6.73-999 ?-999 ?-999 ? O1 PG4 D 115s mASN~D 61 7.48 52.77 68.98 7.40 53.38 69.77 9.76 52.40 68.01 10.28 51.84 67.03 8.38 53.02 67.85 8.55 54.51 67.56 2 0 8.20-999 ?-999 ?-999 ? O1 PG4 D 115 mPHE~D 62 10.35 52.49 69.18 9.82 52.95 69.89 11.64 50.47 69.80 12.19 49.60 69.11 11.68 51.94 69.36 12.53 52.79 70.27 3 0 10.83-999 ?-999 ?-999 ? O1 PG4 D 115 mLEU.D 63 10.99 50.18 70.90 10.53 50.95 71.34 10.27 47.81 70.48 10.82 46.76 70.17 10.99 48.79 71.40 10.46 48.68 72.84 3 0 12.02-999 ?-999 ?-999 ? O1 PG4 D 115 mMETD 64 9.05 48.20 70.04 8.76 49.12 70.31 8.65 47.35 67.75 9.09 46.32 67.22 8.23 47.31 69.21 6.75 47.57 69.43 2 0 11.81-999 ?-999 ?-999 ? O1 PG4 D 115 mLYS.D 65 8.64 48.52 67.11 8.41 49.31 67.69 10.44 48.41 65.38 10.76 47.54 64.56 8.95 48.62 65.69 8.42 49.92 65.08 2 0 12.39-999 ?-999 ?-999 ? O1 PG4 D 115 mLYS.D 66 11.33 49.15 66.01 10.94 49.76 66.69 13.43 47.77 66.22 14.08 47.04 65.44 12.77 49.04 65.70 13.57 50.27 66.15 2 0 14.46-999 ?-999 ?-999 ? O1 PG4 D 115 mLEU.D 67 13.28 47.48 67.52 12.74 48.14 68.04 13.12 45.00 67.82 13.67 43.90 67.99 13.91 46.28 68.09 14.20 46.43 69.58 3 0 12.34-999 ?-999 ?-999 ? O2 PG4 D 114 mGLY.D 68 11.85 45.11 67.42 11.52 46.05 67.34 10.51 43.21 68.35 10.12 42.05 68.26 11.04 43.92 67.13-999.99-999.99-999.99 1 0 13.49-999 ?-999 ?-999 ? C1 PG4 D 114 mLEU.D 69 10.47 43.87 69.52 10.83 44.80 69.49 8.42 43.19 70.68 7.76 44.14 70.24 9.93 43.24 70.72 10.36 44.00 71.99 3 0 15.06-999 ?-999 ?-999 ? C3 PG4 D 114 mALA.D 70 7.86 42.05 71.12 8.52 41.33 71.37 5.89 42.74 72.38 6.63 43.05 73.31 6.42 41.87 71.23 6.12 40.40 71.49 2 0 16.01-999 ?-999 ?-999 ? O1 PG4 D 115 mASP.D 71 4.64 43.18 72.29 4.17 42.90 71.46 3.87 43.12 74.62 3.29 42.05 74.57 4.04 43.99 73.36 2.69 44.57 72.90 2 0 13.60-999 ?-999 ?-999 ? O1 PG4 D 115 mSER.D 72 4.42 43.59 75.72 4.98 44.40 75.56 4.51 44.00 78.12 5.09 45.05 77.82 4.22 42.97 77.04 5.14 41.76 77.22 2 0 15.48-999 ?-999 ?-999 ? O1 PG4 D 115 mGLU~D 73 4.13 43.68 79.35 3.66 42.80 79.38 5.86 44.83 80.77 6.21 45.90 81.28 4.37 44.53 80.53 3.79 43.91 81.81 2 0 15.72-999 ?-999 ?-999 ? O1 PG4 D 115 mSER~D 74 6.73 43.88 80.40 6.30 43.06 80.02 8.71 45.26 79.76 9.72 45.80 80.14 8.18 44.05 80.54 8.94 42.82 80.08 2 0 16.96-999 ?-999 ?-999 ? O1 PG4 D 115 mLEU~D 75 8.00 45.68 78.70 7.17 45.15 78.53 8.48 48.12 78.66 9.52 48.76 78.74 8.46 46.83 77.89 7.70 46.97 76.59 3 0 13.58-999 ?-999 ?-999 ? O1 PG4 D 115 mMETD 76 7.34 48.52 79.24 6.56 47.93 79.06 8.15 49.61 81.32 8.75 50.60 81.76 7.30 49.74 80.06 5.85 50.12 80.37 2 0 12.27-999 ?-999 ?-999 ? O1 PG4 D 115 mGLY~D 77 8.22 48.41 81.88 7.63 47.73 81.44 10.55 48.44 82.72 11.23 49.03 83.54 9.08 48.12 83.03-999.99-999.99-999.99 1 0 16.01-999 ?-999 ?-999 ? O1 PG4 D 115 mGLY~D 78 11.00 48.06 81.52 10.31 47.58 80.97 12.63 49.79 80.88 13.70 50.29 81.24 12.37 48.31 81.08-999.99-999.99-999.99 1 0 16.30-999 ?-999 ?-999 ? O1 PG4 D 115 mILE~D 79 11.66 50.48 80.28 10.88 49.92 79.97 11.89 52.62 81.44 12.80 53.43 81.61 11.74 51.92 80.09 10.53 52.50 79.30 3 0 13.54-999 ?-999 ?-999 ? O1 PG4 D 115 mGLN~D 80 11.05 52.26 82.40 10.37 51.58 82.12 12.49 52.53 84.43 13.06 53.41 85.04 11.15 52.83 83.75 9.98 52.41 84.62 2 0 15.45-999 ?-999 ?-999 ? O1 PG4 D 115 mSER~D 81 12.99 51.30 84.26 12.42 50.69 83.70 15.44 51.70 84.27 16.30 52.15 85.05 14.27 50.87 84.82 14.51 49.38 84.53 2 0 18.72-999 ?-999 ?-999 ? O1 PG4 D 115 mVAL~D 82 15.46 51.90 82.95 14.71 51.61 82.36 16.50 54.16 82.70 17.54 54.76 82.93 16.57 52.51 82.48 16.77 52.27 80.95 3 0 18.29-999 ?-999 ?-999 ? O1 PG4 D 115 mILE~D 83 15.30 54.75 82.79 14.53 54.17 82.53 15.64 56.25 84.68 16.38 57.20 85.00 15.14 56.12 83.24 13.67 56.62 83.14 3 0 17.07-999 ?-999 ?-999 ? O1 PG4 D 115 mGLU~D 84 15.31 55.29 85.54 14.69 54.60 85.17 17.36 55.22 87.00 17.97 55.91 87.81 15.84 55.29 86.93 15.27 54.15 87.79 2 0 20.27-999 ?-999 ?-999 ? O1 PG4 D 115 mTHR~D 85 17.95 54.35 86.18 17.30 53.83 85.63 20.09 55.48 85.65 21.12 55.85 86.21 19.42 54.18 86.09 19.78 53.04 85.12 2 0 22.35-999 ?-999 ?-999 ? O1 PG4 D 115 mTYR~D 86 19.49 56.16 84.68 18.65 55.75 84.34 19.95 58.52 85.25 20.88 59.32 85.41 20.04 57.41 84.18 19.28 57.87 82.92 3 0 21.42-999 ?-999 ?-999 ? O1 PG4 D 115 mGLY~D 87 18.81 58.56 85.93 18.15 57.86 85.64 17.26 60.23 86.63 17.21 60.95 85.65 18.55 59.53 87.00-999.99-999.99-999.99 1 0 22.17-999 ?-999 ?-999 ? O1 PG4 D 115 mARG.D 88 16.20 59.99 87.40 16.40 59.40 88.19 14.92 62.06 87.01 14.22 62.63 86.14 14.89 60.54 87.10 13.83 60.07 88.12 2 0 19.76-999 ?-999 ?-999 ? C1 PG4 D 115 mSER.D 89 15.76 62.71 87.82 16.27 62.11 88.43 17.01 64.70 86.86 17.30 65.90 86.88 15.91 64.16 87.81 16.17 64.66 89.23 2 0 21.64-999 ?-999 ?-999 ? C1 PG4 D 115 mGLU.D 90 17.60 63.85 86.02 17.32 62.90 86.14 17.87 65.16 83.99 16.90 64.70 83.36 18.58 64.29 85.01 19.24 63.08 84.32 2 0 21.77-999 ?-999 ?-999 ? C1 PG4 D 115 mARG.D 91 18.36 66.37 83.79 19.16 66.57 84.35 17.92 66.89 81.36 16.99 67.04 80.56 17.75 67.32 82.82 18.32 68.75 83.02 2 0 21.02-999 ?-999 ?-999 ? C1 PG4 D 115 mASN.D 92 19.08 66.33 81.03 19.71 66.23 81.80 19.61 64.41 79.53 20.72 63.91 79.57 19.41 65.91 79.66 20.64 66.67 79.19 2 0 20.42-999 ?-999 ?-999 ? O1 PG4 D 115 mLYS.D 93 18.49 63.70 79.44 17.66 64.24 79.55 18.57 62.08 77.66 17.55 62.13 77.01 18.53 62.26 79.18 17.33 61.54 79.82 2 0 18.22-999 ?-999 ?-999 ? O1 PG4 D 115 mTYR~D 94 19.75 61.84 77.11 20.50 61.76 77.75 19.18 60.49 75.12 19.31 59.40 75.68 19.89 61.73 75.66 21.35 61.73 75.22 3 0 18.22-999 ?-999 ?-999 ? O1 PG4 D 115 mARG~D 95 18.42 60.68 74.04 18.40 61.63 73.73 18.62 58.45 73.02 18.32 57.29 73.29 17.69 59.58 73.40 16.91 60.09 72.19 2 0 15.31-999 ?-999 ?-999 ? O1 PG4 D 115 mALA~D 96 19.77 58.77 72.44 19.92 59.75 72.31 21.18 56.89 73.25 21.38 55.73 73.11 20.72 57.73 72.06 21.94 58.31 71.32 2 0 18.00-999 ?-999 ?-999 ? O3 PG4 D 114 mVAL~D 97 21.40 57.54 74.40 21.27 58.53 74.35 20.66 55.94 76.13 20.87 54.78 76.46 21.80 56.85 75.63 22.25 57.84 76.74 3 0 17.95-999 ?-999 ?-999 ? O3 PG4 D 114 mVAL~D 98 19.44 56.48 76.17 19.41 57.44 75.91 18.07 54.48 75.63 17.83 53.37 76.10 18.27 55.68 76.56 17.00 56.56 76.60 3 0 16.46-999 ?-999 ?-999 ? O1 PG4 D 115 mTYR~D 99 18.20 54.71 74.33 18.40 55.66 74.10 19.16 52.59 73.47 18.89 51.41 73.41 18.07 53.64 73.35 17.96 54.20 71.92 3 0 15.47-999 ?-999 ?-999 ? O3 PG4 D 114 mTYR~D 100 20.39 53.01 73.72 20.49 54.00 73.74 21.17 51.20 75.18 21.30 49.98 75.16 21.49 52.09 73.95 22.78 52.86 74.17 3 0 13.10-999 ?-999 ?-999 ? O3 PG4 D 114 mMETD 101 20.78 51.84 76.27 20.74 52.83 76.17 19.28 50.13 77.30 19.34 49.01 77.80 20.42 51.11 77.48 20.10 52.06 78.65 2 0 14.38-999 ?-999 ?-999 ? O3 PG4 D 114 mLEU~D 102 18.26 50.52 76.56 18.35 51.46 76.22 17.55 48.46 75.42 17.17 47.33 75.70 17.11 49.64 76.27 15.99 50.40 75.58 3 0 14.11-999 ?-999 ?-999 ? O3 PG4 D 114 mTHR~D 103 18.38 48.71 74.42 18.61 49.68 74.32 19.62 46.56 74.42 19.37 45.36 74.25 18.90 47.63 73.57 19.85 48.19 72.48 2 0 10.44-999 ?-999 ?-999 ? O3 PG4 D 114 mLYS~D 104 20.47 47.01 75.34 20.59 48.00 75.36 20.23 45.41 77.24 20.36 44.22 77.53 21.17 46.07 76.23 22.26 46.78 77.01 2 0 9.96-999 ?-999 ?-999 ? O3 PG4 D 114 mHIS~D 105 19.30 46.19 77.77 19.28 47.13 77.41 17.56 44.50 78.30 17.32 43.56 79.05 18.37 45.71 78.80 17.41 46.84 79.21 3 0 12.98-999 ?-999 ?-999 ? O3 PG4 D 114 mPHE~D 106 17.15 44.54 77.05 17.44 45.38 76.59 17.15 42.51 75.58 16.58 41.63 74.96 16.34 43.49 76.41 15.22 44.10 75.56 3 0 11.58-999 ?-999 ?-999 ? C4 PG4 D 114 mGLY.D 107 18.48 42.61 75.59 18.83 43.36 76.15 19.06 41.73 73.34 19.07 40.68 72.68 19.31 41.68 74.83-999.99-999.99-999.99 1 0 7.93-999 ?-999 ?-999 ? C4 PG4 D 114 mLYS~D 108 18.87 42.93 72.81 18.97 43.67 73.47 19.68 43.76 70.58 19.45 44.35 69.52 18.55 43.16 71.40 17.27 43.99 71.29 2 0 7.33-999 ?-999 ?-999 ? O3 PG4 D 114 mGLU~D 109 20.92 43.51 71.01 20.97 42.97 71.85 22.13 43.49 68.83 22.65 44.16 67.97 22.09 44.01 70.27 23.40 43.66 70.96 2 0 4.70-999 ?-999 ?-999 ? O3 PG4 D 114 mSER~D 110 21.56 42.31 68.58 21.18 41.88 69.40 20.86 42.63 66.18 21.21 42.57 65.02 21.50 41.70 67.22 20.76 40.37 67.21 2 0 -3.52-999 ?-999 ?-999 ? O2 PG4 D 114s mVAL~D 111 19.94 43.51 66.61 19.74 43.46 67.59 20.25 45.37 64.97 20.02 45.78 63.83 19.27 44.46 65.72 18.20 45.28 66.50 3 0 6.82-999 ?-999 ?-999 ? C1 PG4 D 114 mTYR~D 112 21.40 45.64 65.59 21.50 45.18 66.48 23.53 45.76 64.28 24.47 46.39 63.81 22.41 46.52 65.03 22.94 47.43 66.12 3 0 7.03-999 ?-999 ?-999 ? O1 PG4 D 114 mGLY~D 113 23.40 44.45 64.13 22.61 44.07 64.62 25.68 43.39 63.97 26.52 42.68 63.37 24.33 43.64 63.34-999.99-999.99-999.99 1 0 -3.84-999 ?-999 ?-999 ? O1 PG4 D 114s