HEADER UNKNOWN FUNCTION 29-AUG-08 3ECF COMPND NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS ATCC 29413; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 GENE: YP_324687.1, AVA_4193; 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 65 8 HET MSE A 80 8 HET MSE A 107 8 HET MSE A 114 8 HET MSE B 65 8 HET MSE B 80 8 HET MSE B 107 8 HET MSE B 114 8 HET MSE C 65 8 HET MSE C 80 8 HET MSE C 107 8 HET MSE C 114 8 HET MSE D 65 8 HET MSE D 80 8 HET MSE D 107 8 HET MSE D 114 8 HET UNL A 200 9 HET UNL B 200 9 HET SO4 B 201 5 HET SO4 B 202 5 HET UNL C 200 9 HET SO4 C 201 5 HET UNL D 200 9 SITE 1 AC1 8 TYR A 13 PHE A 33 LEU A 52 TRP A 78 SITE 1 AC2 10 TYR B 13 PHE B 17 PHE B 33 PHE B 51 SITE 1 AC3 10 TYR C 13 PHE C 17 PHE C 33 PHE C 51 SITE 1 AC4 9 TYR D 13 PHE D 17 PHE D 33 LEU D 52 SITE 1 AC5 9 ARG A 73 HIS B 7 LYS B 11 SER B 66 SITE 1 AC6 6 HOH B 209 LYS C 11 SER C 66 THR C 67 SITE 1 AC7 3 LYS B 84 HOH B 285 ARG C 95 mALA~A 2 -2.77 45.47 56.38 -2.95 45.06 57.28 -1.65 45.13 54.22 -0.69 44.54 54.75 -2.49 46.08 55.04 -1.74 47.40 55.16 2 0 20.58-999 ?-999 ?-999 ? O4 SO4 B 201 mTHR~A 3 -1.96 45.03 52.92 -2.76 45.58 52.66 0.28 44.49 52.00 1.11 43.60 52.06 -1.19 44.16 51.97 -1.69 44.32 50.54 2 0 18.14-999 ?-999 ?-999 ? O4 SO4 B 201 mGLU~A 4 0.60 45.78 51.99 -0.18 46.41 51.90 2.59 45.73 53.44 3.79 45.43 53.46 1.98 46.21 52.11 2.14 47.72 51.90 2 0 19.86-999 ?-999 ?-999 ? O3 UNL A 200 mLYS~A 5 1.77 45.67 54.52 0.84 46.00 54.36 2.84 43.78 55.67 3.93 43.51 56.20 2.24 45.16 55.81 1.15 45.15 56.90 2 0 18.80-999 ?-999 ?-999 ? O3 UNL A 200 mTYR~A 6 2.18 42.93 54.89 1.35 43.33 54.50 3.86 41.47 53.77 4.73 40.63 54.04 2.64 41.55 54.64 1.50 40.69 54.13 3 0 15.67-999 ?-999 ?-999 ? O3 UNL A 200 mHIS~A 7 3.95 42.31 52.73 3.13 42.86 52.56 6.37 42.74 52.84 7.44 42.09 52.74 5.19 42.39 51.93 5.09 43.43 50.82 3 0 14.98-999 ?-999 ?-999 ? O3 UNL A 200 mGLU~A 8 6.16 43.72 53.73 5.26 44.15 53.68 7.59 43.01 55.65 8.78 42.85 55.94 7.20 44.13 54.68 6.77 45.38 55.45 2 0 15.43-999 ?-999 ?-999 ? O3 UNL A 200 mILE~A 9 6.61 42.24 56.11 5.72 42.52 55.77 7.72 40.01 56.34 8.70 39.53 56.95 6.85 41.09 57.03 5.52 40.54 57.62 3 0 13.14-999 ?-999 ?-999 ? O3 UNL A 200 mLEU~A 10 7.38 39.67 55.07 6.54 40.12 54.76 9.59 39.23 54.09 10.54 38.47 54.26 8.15 38.73 54.23 7.54 38.61 52.80 3 0 10.14-999 ?-999 ?-999 ? O3 UNL A 200 mLYS~A 11 9.73 40.52 53.73 8.88 41.02 53.61 11.93 41.00 54.85 13.10 40.64 54.82 11.10 41.08 53.55 11.08 42.49 52.94 2 0 11.41-999 ?-999 ?-999 ? O3 UNL A 200 mLYS~A 12 11.29 41.28 55.98 10.34 41.57 55.84 12.33 39.74 57.64 13.39 39.50 58.25 11.94 41.18 57.30 11.07 41.81 58.38 2 0 11.78-999 ?-999 ?-999 ? O3 UNL A 200 mTYR~A 13 11.47 38.79 57.24 10.62 39.15 56.85 13.08 37.00 56.60 14.01 36.39 57.14 11.79 37.33 57.38 10.66 36.46 56.82 3 0 -8.15-999 ?-999 ?-999 ? O1 UNL A 200s mPHE~A 14 13.12 37.38 55.33 12.31 37.88 55.02 15.57 37.75 55.01 16.65 37.13 55.09 14.31 37.06 54.51 14.08 37.40 53.03 3 0 7.31-999 ?-999 ?-999 ? O3 UNL A 200 mLEU~A 15 15.45 39.02 55.33 14.52 39.38 55.23 17.18 39.31 57.11 18.39 39.44 57.31 16.60 39.80 55.79 16.29 41.28 55.81 3 0 10.66-999 ?-999 ?-999 ? O3 UNL A 200 mSER~A 16 16.35 38.70 57.97 15.40 38.68 57.68 17.92 37.05 59.03 18.72 36.83 59.94 16.82 38.10 59.22 15.66 37.48 59.99 2 0 10.12-999 ?-999 ?-999 ? O1 UNL A 200 mPHE~A 17 17.95 36.39 57.86 17.21 36.64 57.25 20.41 36.03 57.32 21.41 35.36 57.49 19.02 35.40 57.55 18.63 34.48 56.39 3 0 8.64-999 ?-999 ?-999 ? O2 UNL A 200 mGLU~A 18 20.43 37.31 56.98 19.52 37.74 56.92 22.22 38.57 58.06 23.42 38.51 58.29 21.65 38.04 56.72 21.37 39.16 55.69 2 0 12.11-999 ?-999 ?-999 ? O4 UNL A 200 mTHR~A 19 21.33 39.04 58.94 20.39 38.98 58.61 21.75 38.52 61.36 22.58 38.62 62.26 21.69 39.59 60.26 20.69 40.67 60.69 2 0 14.18-999 ?-999 ?-999 ? O1 UNL A 200 mGLY~A 20 20.87 37.52 61.29 20.30 37.57 60.48 19.78 36.80 63.45 19.55 35.97 64.34 20.74 36.47 62.30-999.99-999.99-999.99 1 0 12.06-999 ?-999 ?-999 ? O5 UNL A 200 mASP.A 21 19.21 38.01 63.44 19.49 38.57 62.66 16.91 38.40 63.79 16.66 39.09 62.81 18.28 38.49 64.44 18.58 39.96 64.81 2 0 13.49-999 ?-999 ?-999 ? O1 UNL A 200 mPHE.A 22 16.06 37.54 64.34 16.45 37.04 65.12 13.64 38.15 64.67 12.45 38.00 64.41 14.69 37.34 63.88 14.36 35.83 63.90 3 0 11.26-999 ?-999 ?-999 ? O1 UNL A 200 mSER.A 23 14.09 39.02 65.59 15.09 39.06 65.64 12.31 40.84 65.73 11.27 41.23 66.27 13.19 39.82 66.44 13.99 40.57 67.52 2 0 14.67-999 ?-999 ?-999 ? O1 UNL A 200 mGLN.A 24 12.71 41.28 64.54 13.60 40.92 64.25 10.79 41.54 62.94 9.95 42.24 62.36 11.88 42.23 63.75 12.73 43.06 62.77 2 0 14.98-999 ?-999 ?-999 ? O1 UNL A 200 mVAL.A 25 10.80 40.20 62.89 11.52 39.76 63.42 8.54 39.28 62.93 8.62 38.84 64.06 9.81 39.47 62.11 10.29 38.06 61.69 3 0 12.11-999 ?-999 ?-999 ? O1 UNL A 200 mGLN.A 26 7.38 39.57 62.34 7.47 39.94 61.41 5.67 37.90 62.77 5.38 37.50 61.63 6.09 39.36 63.00 5.03 40.32 62.49 2 0 13.84-999 ?-999 ?-999 ? O1 UNL A 200 mPHE^A 27 5.74 37.09 63.83 6.09 37.53 64.66 4.11 35.45 64.63 3.99 35.96 65.74 5.35 35.69 63.78 6.40 34.78 64.37 3 0 12.38-999 ?-999 ?-999 ? O1 UNL A 200 mSER^A 28 3.24 34.57 64.14 3.45 34.22 63.23 2.45 33.26 66.05 3.43 32.52 65.97 2.08 34.18 64.90 1.12 33.42 63.99 2 0 14.63-999 ?-999 ?-999 ? O1 UNL A 200 mCYH^A 29 1.65 33.29 67.12 0.92 33.98 67.09 1.52 30.91 67.80 1.95 29.97 68.42 1.87 32.37 68.24 1.15 32.84 69.53 2 0 16.54-999 ?-999 ?-999 ? O1 UNL A 200 mASN^A 30 0.79 30.74 66.69 0.47 31.60 66.29 1.42 29.04 64.96 1.10 28.15 64.20 0.49 29.42 66.11 -0.97 29.38 65.62 2 0 15.80-999 ?-999 ?-999 ? O1 UNL A 200 mLEU^A 31 2.59 29.69 64.86 2.74 30.38 65.57 3.90 27.91 63.66 4.13 27.21 64.67 3.55 29.40 63.81 4.88 30.14 64.10 3 0 11.98-999 ?-999 ?-999 ? O1 UNL A 200 mGLU^A 32 3.92 27.46 62.40 3.55 28.12 61.75 5.41 26.31 60.85 5.28 27.25 60.04 4.43 26.13 62.02 3.32 25.16 61.69 2 0 10.68-999 ?-999 ?-999 ? O1 UNL A 200 mPHE^A 33 6.40 25.42 60.80 6.36 24.71 61.51 7.63 24.08 59.19 7.84 23.11 59.95 7.44 25.46 59.79 8.71 25.94 60.44 3 0 -7.52-999 ?-999 ?-999 ? O1 UNL A 200s mLEU.A 34 7.57 23.97 57.86 7.37 24.82 57.38 9.26 22.62 56.80 9.66 23.27 55.84 7.78 22.66 57.20 6.81 22.46 56.04 3 0 8.40-999 ?-999 ?-999 ? O1 UNL A 200 mSER.A 35 10.05 21.89 57.59 9.55 21.41 58.31 11.91 20.80 56.35 11.31 19.73 56.27 11.50 21.78 57.44 12.15 21.31 58.76 2 0 6.96-999 ?-999 ?-999 ? O6 UNL A 200 mPRO.A 36 12.97 21.13 55.55 13.32 22.06 55.65 14.08 18.85 55.26 14.22 17.86 54.58 13.51 20.13 54.60 14.68 20.88 53.92 3 0 7.25-999 ?-999 ?-999 ? O7 UNL A 200 mILE.A 37 14.42 18.92 56.55 14.22 19.80 56.97 14.11 17.08 58.28 14.59 16.35 59.16 15.04 17.80 57.28 16.40 18.26 57.90 3 0 9.07-999 ?-999 ?-999 ? O6 UNL A 200 mSER.A 38 12.79 17.27 58.15 12.54 17.93 57.44 10.42 16.50 58.38 9.95 17.45 57.79 11.81 16.56 58.98 11.68 17.17 60.38 2 0 11.43-999 ?-999 ?-999 ? O6 UNL A 200 mGLY.A 39 9.75 15.36 58.61 10.29 14.68 59.10 7.36 15.92 59.01 6.33 16.35 58.48 8.38 15.14 58.18-999.99-999.99-999.99 1 0 12.07-999 ?-999 ?-999 ? O4 SO4 C 201 mASN.A 40 7.64 16.10 60.31 8.51 15.70 60.58 7.17 18.29 61.26 8.36 18.60 61.29 6.76 16.83 61.23 6.83 16.22 62.64 2 0 14.52-999 ?-999 ?-999 ? O5 UNL A 200 mTHR.A 41 6.20 19.18 61.26 5.28 18.79 61.26 7.09 21.02 62.59 6.81 20.41 63.63 6.48 20.61 61.25 5.20 21.46 61.03 2 0 11.89-999 ?-999 ?-999 ? O1 UNL A 200 mLEU^A 42 7.95 22.03 62.55 8.19 22.34 61.62 7.34 23.51 64.25 6.65 24.10 63.44 8.50 22.64 63.77 9.75 23.45 63.50 3 0 10.99-999 ?-999 ?-999 ? O1 UNL A 200 mLYS^A 43 7.11 23.54 65.56 7.81 23.07 66.10 6.32 25.33 67.11 6.98 25.08 68.10 5.95 24.21 66.14 5.03 23.16 66.78 2 0 13.12-999 ?-999 ?-999 ? O1 UNL A 200 mGLY~A 44 5.92 26.55 66.74 5.44 26.58 65.87 7.51 28.33 67.25 8.42 27.64 66.80 6.15 27.74 67.51-999.99-999.99-999.99 1 0 13.21-999 ?-999 ?-999 ? O1 UNL A 200 mTHR~A 45 7.66 29.60 67.59 6.81 30.03 67.90 10.01 29.59 68.37 11.16 29.59 68.02 8.95 30.30 67.51 8.81 31.82 67.86 2 0 11.99-999 ?-999 ?-999 ? O1 UNL A 200 mGLU~A 46 9.59 28.94 69.45 8.60 29.02 69.60 11.27 27.07 69.66 12.35 26.77 70.09 10.49 28.18 70.35 9.77 27.50 71.54 2 0 14.39-999 ?-999 ?-999 ? O1 UNL A 200 mGLU~A 47 10.64 26.39 68.69 9.69 26.67 68.58 11.82 25.87 66.57 12.86 25.43 66.08 11.27 25.33 67.88 10.30 24.20 67.55 2 0 12.39-999 ?-999 ?-999 ? O5 UNL A 200 mVAL~A 48 11.11 26.83 65.98 10.30 27.14 66.49 12.73 28.25 64.79 13.65 28.05 64.03 11.50 27.37 64.70 10.34 28.17 64.02 3 0 8.83-999 ?-999 ?-999 ? O1 UNL A 200 mILE~A 49 12.76 29.23 65.70 12.00 29.23 66.35 15.25 29.60 65.89 16.15 29.95 65.13 13.86 30.21 65.69 13.60 31.42 66.62 3 0 9.60-999 ?-999 ?-999 ? O1 UNL A 200 mPRO~A 50 15.43 28.71 66.89 14.64 28.55 67.48 17.19 27.33 65.77 18.37 27.37 65.46 16.72 28.04 67.04 16.45 27.02 68.16 3 0 10.82-999 ?-999 ?-999 ? O6 UNL A 200 mPHE~A 51 16.26 26.70 65.04 15.34 26.73 65.42 17.09 27.08 62.75 18.19 26.92 62.17 16.60 26.05 63.78 15.43 25.22 63.25 3 0 7.52-999 ?-999 ?-999 ? O6 UNL A 200 mLEU~A 52 16.32 28.15 62.54 15.48 28.17 63.08 18.01 29.89 61.95 18.86 30.11 61.09 16.70 29.19 61.57 15.60 30.23 61.37 3 0 -5.70-999 ?-999 ?-999 ? O5 UNL A 200s mLYS~A 53 18.19 30.21 63.24 17.40 30.00 63.82 20.67 29.94 63.40 21.75 30.46 63.07 19.44 30.81 63.73 19.34 31.10 65.25 2 0 9.05-999 ?-999 ?-999 ? O6 UNL A 200 mGLY~A 54 20.50 28.63 63.53 19.59 28.37 63.87 21.88 27.70 61.72 23.06 27.75 61.35 21.55 27.66 63.20-999.99-999.99-999.99 1 0 8.75-999 ?-999 ?-999 ? O6 UNL A 200 mVAL~A 55 20.85 27.75 60.87 19.95 27.73 61.31 21.77 29.16 59.03 22.69 29.15 58.22 21.06 27.84 59.41 19.76 27.61 58.58 3 0 5.84-999 ?-999 ?-999 ? O6 UNL A 200 mTHR~A 56 21.40 30.25 59.69 20.69 30.08 60.36 23.51 31.70 59.76 24.17 32.62 59.25 22.02 31.58 59.43 21.30 32.74 60.15 2 0 8.16-999 ?-999 ?-999 ? O6 UNL A 200 mTHR~A 57 24.03 30.82 60.61 23.35 30.20 61.00 26.28 30.28 59.64 27.49 30.49 59.53 25.49 30.78 60.90 25.84 29.88 62.12 2 0 11.09-999 ?-999 ?-999 ? O6 UNL A 200 mARG.A 58 25.59 29.60 58.72 24.64 29.43 58.97 25.60 29.93 56.24 25.71 29.45 55.11 26.15 29.15 57.46 25.91 27.67 57.32 2 0 9.90-999 ?-999 ?-999 ? O7 UNL A 200 mVAL^A 59 25.09 31.14 56.46 25.06 31.37 57.44 25.51 33.28 55.38 25.84 33.85 56.43 24.62 32.04 55.43 23.16 32.48 55.66 3 0 9.49-999 ?-999 ?-999 ? O7 UNL A 200 mALA^A 60 25.83 33.71 54.15 25.47 33.13 53.42 25.67 35.96 53.32 25.04 36.69 54.10 26.62 34.88 53.88 27.82 34.52 52.92 2 0 12.77-999 ?-999 ?-999 ? O8 UNL A 200 mGLU^A 61 25.47 36.03 52.01 25.96 35.31 51.51 23.16 36.58 51.27 22.89 35.39 51.17 24.61 37.05 51.39 25.12 37.40 49.97 2 0 13.07-999 ?-999 ?-999 ? O8 UNL A 200 mVAL^A 62 22.22 37.53 51.26 22.60 38.44 51.43 20.37 38.22 49.92 20.71 39.38 49.98 20.79 37.25 51.02 19.89 37.44 52.29 3 0 11.09-999 ?-999 ?-999 ? O9 UNL A 200 mASN^A 63 19.60 37.72 48.94 19.47 36.73 48.99 17.53 38.18 47.75 17.18 37.01 47.53 19.02 38.53 47.88 19.68 38.27 46.54 2 0 12.29-999 ?-999 ?-999 ? O3 UNL A 200 mILE^A 64 16.69 39.21 47.85 17.16 40.08 48.03 14.91 39.45 46.24 15.26 40.58 45.79 15.24 39.06 47.69 14.45 39.99 48.64 3 0 11.49-999 ?-999 ?-999 ? O3 UNL A 200 mMETA 65 14.27 38.54 45.52 14.04 37.71 46.03 12.50 39.20 43.91 12.28 40.10 43.10 13.93 38.73 44.10 14.23 37.46 43.30 2 0 13.49-999 ?-999 ?-999 ? O3 UNL A 200 mSER^A 66 11.55 38.63 44.67 11.87 37.93 45.30 9.29 38.60 45.74 9.66 37.65 46.46 10.14 39.04 44.55 9.51 38.53 43.24 2 0 13.66-999 ?-999 ?-999 ? O3 UNL A 200 mTHR^A 67 8.21 39.33 46.02 8.13 40.17 45.47 5.86 39.03 46.46 5.60 39.91 45.64 7.25 38.94 47.04 7.32 39.78 48.33 2 0 12.96-999 ?-999 ?-999 ? O3 UNL A 200 mTHR^A 68 5.00 38.11 46.90 5.40 37.52 47.60 2.72 37.67 47.58 3.01 36.73 48.32 3.61 37.97 46.40 3.49 36.81 45.33 2 0 14.31-999 ?-999 ?-999 ? O1 SO4 B 201 mVAL^A 69 1.63 38.45 47.72 1.53 39.14 47.01 -0.76 38.28 48.29 -1.16 39.18 47.55 0.67 38.31 48.81 0.76 39.51 49.79 3 0 13.31-999 ?-999 ?-999 ? O4 SO4 B 201 mGLU^A 70 -1.53 37.26 48.70 -1.03 36.54 49.17 -3.52 36.68 49.76 -3.68 35.47 49.89 -2.99 37.24 48.45 -3.36 36.38 47.26 2 0 10.39-999 ?-999 ?-999 ? O4 SO4 B 201 mTYR.A 71 -3.68 37.56 50.74 -3.54 38.51 50.45 -5.15 36.13 52.13 -6.16 36.34 51.49 -4.02 37.15 52.10 -4.39 38.37 52.96 3 0 11.30-999 ?-999 ?-999 ? O4 SO4 B 201 mPRO.A 72 -5.00 35.05 52.93 -5.80 34.46 52.81 -2.70 33.90 53.29 -1.90 33.40 54.08 -3.93 34.65 53.86 -4.68 33.72 54.81 3 0 10.67-999 ?-999 ?-999 ? O4 SO4 B 201 mARG^A 73 -2.53 33.84 51.96 -3.25 34.29 51.43 -0.37 34.18 50.88 -0.69 35.33 50.58 -1.38 33.17 51.37 -1.77 32.31 50.17 2 0 -9.50-999 ?-999 ?-999 ? O4 SO4 B 201s mALA^A 74 0.87 33.73 50.85 1.00 32.81 51.22 3.04 33.66 49.80 3.12 32.45 50.11 1.94 34.55 50.30 2.44 35.54 51.35 2 0 11.98-999 ?-999 ?-999 ? O1 SO4 B 201 mSER^A 75 3.91 34.26 49.03 3.69 35.21 48.82 6.16 34.60 48.23 5.86 35.77 48.07 5.09 33.58 48.54 4.75 32.71 47.31 2 0 10.48-999 ?-999 ?-999 ? O3 UNL A 200 mGLY^A 76 7.39 34.13 48.16 7.46 33.16 48.39 9.67 34.17 47.20 9.90 33.02 47.60 8.53 34.98 47.78-999.99-999.99-999.99 1 0 9.40-999 ?-999 ?-999 ? O3 UNL A 200 mVAL^A 77 10.37 34.79 46.24 10.03 35.71 46.04 12.73 34.96 46.09 12.79 36.22 46.07 11.51 34.22 45.56 11.42 34.33 44.02 3 0 9.83-999 ?-999 ?-999 ? O3 UNL A 200 mTRP^A 78 13.71 34.21 46.56 13.55 33.22 46.48 16.07 33.87 47.06 15.93 32.72 46.63 14.89 34.80 47.14 14.62 35.17 48.58 3 0 -8.83-999 ?-999 ?-999 ? O3 UNL A 200s mGLN^A 79 17.22 34.38 47.50 17.15 35.29 47.91 19.32 33.85 48.61 19.29 34.92 49.23 18.45 33.64 47.39 19.23 34.08 46.13 2 0 9.17-999 ?-999 ?-999 ? O9 UNL A 200 mMETA 80 20.09 32.80 48.93 19.93 32.01 48.34 22.37 32.22 49.52 22.32 31.20 48.85 21.06 32.81 50.02 20.54 31.97 51.19 2 0 8.27-999 ?-999 ?-999 ? O8 UNL A 200 mARG^A 81 23.51 32.88 49.78 23.38 33.78 50.20 25.30 31.65 50.78 25.32 32.31 51.84 24.82 32.31 49.49 25.85 33.35 49.04 2 0 10.78-999 ?-999 ?-999 ? O8 UNL A 200 mTHR^A 82 25.70 30.39 50.71 25.58 29.96 49.81 27.67 30.31 52.22 28.34 30.96 51.37 26.28 29.72 51.89 26.48 28.16 51.69 2 0 10.35-999 ?-999 ?-999 ? O8 UNL A 200 mTHR.A 83 28.16 30.03 53.41 27.56 29.47 53.98 30.61 29.84 53.03 31.73 30.27 53.11 29.49 30.52 53.81 29.70 30.39 55.31 2 0 13.26-999 ?-999 ?-999 ? O7 UNL A 200 mLYS.A 84 30.31 28.77 52.28 29.37 28.44 52.41 31.21 28.70 49.94 32.08 28.40 49.10 31.28 28.13 51.36 31.05 26.63 51.31 2 0 14.94-999 ?-999 ?-999 ? O7 UNL A 200 mGLY.A 85 30.15 29.49 49.64 29.48 29.57 50.37 28.91 29.68 47.40 28.80 30.24 46.30 30.01 30.16 48.34-999.99-999.99-999.99 1 0 14.96-999 ?-999 ?-999 ? O8 UNL A 200 mTHR.A 86 28.10 28.70 47.79 28.27 28.36 48.71 25.81 29.07 47.00 25.41 29.38 48.09 27.03 28.19 46.89 26.65 26.76 47.24 2 0 12.75-999 ?-999 ?-999 ? O8 UNL A 200 mLEU^A 87 25.21 29.43 45.86 25.66 29.11 45.03 22.81 29.30 45.67 22.71 28.63 44.63 24.00 30.24 45.86 24.02 31.29 44.75 3 0 11.47-999 ?-999 ?-999 ? O8 UNL A 200 mTYR^A 88 21.95 29.26 46.69 22.26 29.74 47.51 19.61 29.60 46.29 19.64 30.72 46.83 20.68 28.58 46.61 20.34 27.83 47.90 3 0 8.58-999 ?-999 ?-999 ? O8 UNL A 200 mTHR^A 89 18.67 29.23 45.42 18.84 28.32 45.02 16.32 29.29 45.64 16.21 28.06 45.43 17.52 30.05 45.07 17.38 30.25 43.57 2 0 9.36-999 ?-999 ?-999 ? O9 UNL A 200 mLEU^A 90 15.49 30.02 46.40 15.74 30.98 46.45 13.05 30.11 46.67 13.05 31.26 46.22 14.33 29.46 47.08 14.50 29.58 48.60 3 0 -7.09-999 ?-999 ?-999 ? O9 UNL A 200s mHIS^A 91 11.95 29.37 46.84 12.15 28.44 47.16 9.74 29.41 47.81 9.28 28.25 47.90 10.59 29.85 46.60 10.04 29.34 45.29 3 0 8.02-999 ?-999 ?-999 ? O3 UNL A 200 mASN^A 92 9.62 30.31 48.77 10.05 31.19 48.56 7.45 30.20 49.86 6.99 31.20 49.29 8.92 30.02 50.02 9.35 30.94 51.17 2 0 -5.91-999 ?-999 ?-999 ? O3 UNL A 200s mPHE^A 93 6.72 29.27 50.45 7.27 28.53 50.83 5.01 29.81 51.98 5.62 29.25 52.94 5.27 29.33 50.55 4.63 27.93 50.32 3 0 8.64-999 ?-999 ?-999 ? O3 UNL A 200 mPHE^A 94 4.13 30.80 52.15 3.77 31.18 51.29 2.21 31.31 53.65 1.48 31.48 52.68 3.72 31.30 53.47 4.11 32.78 53.73 3 0 9.48-999 ?-999 ?-999 ? O3 UNL A 200 mARG^A 95 1.78 31.15 54.91 2.45 30.75 55.54 0.62 32.62 56.36 1.64 32.65 57.08 0.45 31.54 55.30 -0.47 30.43 55.74 2 0 12.57-999 ?-999 ?-999 ? O1 UNL A 200 mLEU^A 96 -0.39 33.47 56.44 -1.18 33.22 55.87 -1.63 34.72 58.10 -2.68 34.19 57.72 -0.39 34.66 57.26 -0.41 35.90 56.35 3 0 14.26-999 ?-999 ?-999 ? O1 UNL A 200 mASP^A 97 -1.52 35.38 59.24 -0.58 35.64 59.47 -2.60 37.11 60.61 -1.74 37.87 60.20 -2.69 35.69 60.08 -2.93 34.62 61.15 2 0 16.53-999 ?-999 ?-999 ? O4 SO4 B 201 mGLU.A 98 -3.45 37.48 61.55 -4.10 36.76 61.81 -2.14 39.15 62.94 -1.87 40.32 63.20 -3.42 38.83 62.14 -4.62 39.07 63.03 2 0 19.62-999 ?-999 ?-999 ? O4 SO4 B 201 mGLU.A 99 -1.36 38.13 63.30 -1.73 37.24 63.04 1.16 38.20 63.10 2.29 38.31 63.60 -0.07 38.31 64.00 0.03 37.32 65.15 2 0 17.51-999 ?-999 ?-999 ? O1 UNL A 200 mGLY^A 100 0.97 38.00 61.78 0.01 37.88 61.52 2.16 36.61 60.16 1.13 36.04 59.76 2.07 37.96 60.81-999.99-999.99-999.99 1 0 14.51-999 ?-999 ?-999 ? O1 UNL A 200 mILE^A 101 3.39 36.08 60.08 4.10 36.67 60.45 3.20 33.64 60.44 3.60 33.66 61.62 3.65 34.74 59.49 5.16 34.59 59.11 3 0 11.12-999 ?-999 ?-999 ? O1 UNL A 200 mVAL^A 102 2.35 32.73 59.94 2.08 32.93 59.00 2.29 30.20 60.11 2.20 29.16 60.79 1.86 31.55 60.70 0.34 31.61 60.90 3 0 12.03-999 ?-999 ?-999 ? O1 UNL A 200 mTYR^A 103 2.72 30.21 58.85 2.68 31.10 58.41 4.34 29.36 57.22 4.31 30.43 56.56 3.21 29.00 58.18 2.09 28.27 57.43 3 0 9.78-999 ?-999 ?-999 ? O1 UNL A 200 mVAL^A 104 5.37 28.52 57.21 5.29 27.77 57.86 6.90 27.34 55.74 7.03 26.36 56.50 6.52 28.70 56.31 7.78 29.30 57.00 3 0 6.30-999 ?-999 ?-999 ? O1 UNL A 200 mTRP^A 105 7.08 27.30 54.42 6.91 28.17 53.96 8.51 26.48 52.62 8.09 26.94 51.58 7.51 26.09 53.72 6.28 25.37 53.20 3 0 6.67-999 ?-999 ?-999 ? O1 UNL A 200 mPRO.A 106 9.82 26.32 52.88 10.05 26.01 53.80 10.92 25.51 50.79 10.91 24.34 51.15 10.80 26.61 51.83 12.10 26.75 52.62 3 0 -4.63-999 ?-999 ?-999 ? O3 UNL A 200s mMETA 107 10.98 25.90 49.52 10.82 26.88 49.40 12.37 25.62 47.60 12.64 26.83 47.75 11.25 24.97 48.40 9.98 24.63 47.59 2 0 7.56-999 ?-999 ?-999 ? O9 UNL A 200 mPHE.A 108 13.04 24.81 46.77 12.61 23.91 46.66 14.30 25.04 44.61 13.76 24.06 44.04 14.27 25.21 46.10 15.41 24.31 46.58 3 0 8.36-999 ?-999 ?-999 ? O8 UNL A 200 mASP~A 109 14.98 25.99 43.96 15.22 26.78 44.51 16.22 24.58 42.55 17.13 24.49 43.39 15.33 25.83 42.56 16.20 26.97 42.06 2 0 10.73-999 ?-999 ?-999 ? O8 UNL B 200 mPRO~A 110 15.95 23.62 41.65 15.22 23.83 41.01 18.15 22.33 41.17 18.86 21.39 41.53 16.70 22.36 41.65 15.84 21.48 40.74 3 0 9.88-999 ?-999 ?-999 ? O8 UNL B 200 mLYS~A 111 18.61 23.33 40.42 17.96 24.08 40.31 21.12 23.18 40.83 21.97 22.29 40.69 19.96 23.30 39.82 20.18 24.50 38.90 2 0 12.22-999 ?-999 ?-999 ? O8 UNL B 200 mALA~A 112 21.15 24.07 41.84 20.40 24.74 41.81 22.15 22.76 43.71 23.19 22.25 44.16 22.21 24.03 42.87 22.14 25.24 43.76 2 0 12.85-999 ?-999 ?-999 ? O8 UNL A 200 mVAL~A 113 20.93 22.22 43.88 20.20 22.75 43.45 21.25 19.78 43.83 22.03 18.99 44.37 20.71 20.97 44.62 19.24 20.74 44.97 3 0 11.96-999 ?-999 ?-999 ? O8 UNL A 200 mMETA 114 20.85 19.68 42.56 20.20 20.38 42.29 22.87 18.59 41.49 23.47 17.52 41.46 21.35 18.60 41.67 20.69 18.69 40.30 2 0 13.82-999 ?-999 ?-999 ? O7 UNL B 200 mGLU~A 115 23.48 19.77 41.40 22.85 20.55 41.42 25.73 19.24 42.42 26.85 18.77 42.20 24.94 19.92 41.27 25.35 21.41 41.18 2 0 16.88-999 ?-999 ?-999 ? O8 UNL A 200 mASN~A 116 25.15 19.20 43.62 24.24 19.60 43.65 24.80 18.30 45.87 24.63 19.09 46.78 25.83 18.61 44.78 26.94 19.55 45.30 2 0 15.65-999 ?-999 ?-999 ? O8 UNL A 200 mPRO~A 117 24.12 17.14 45.78 24.36 16.57 45.00 23.55 16.74 48.24 22.83 17.26 49.11 23.09 16.76 46.78 22.63 15.38 46.33 3 0 14.23-999 ?-999 ?-999 ? O7 UNL A 200 mASP~A 118 24.73 16.17 48.51 25.19 15.80 47.70 25.52 17.48 50.46 25.24 17.72 51.63 25.27 16.09 49.88 26.58 15.27 49.94 2 0 14.35-999 ?-999 ?-999 ? O7 UNL A 200 mALA~A 119 26.03 18.39 49.64 26.24 18.04 48.72 25.01 20.41 50.67 25.11 21.12 51.66 26.26 19.77 50.07 26.78 20.61 48.92 2 0 12.59-999 ?-999 ?-999 ? O7 UNL A 200 mLEU~A 120 23.82 20.14 50.10 23.89 19.55 49.29 22.26 20.15 52.07 21.91 20.93 52.97 22.55 20.67 50.66 21.35 20.37 49.76 3 0 9.26-999 ?-999 ?-999 ? O7 UNL A 200 mILE~A 121 22.41 18.85 52.27 22.71 18.32 51.47 23.14 18.79 54.65 22.74 19.08 55.79 22.14 18.28 53.59 22.04 16.73 53.55 3 0 9.88-999 ?-999 ?-999 ? O7 UNL A 200 mGLN~A 122 24.40 18.94 54.26 24.57 18.67 53.31 25.13 20.93 55.55 25.29 21.33 56.69 25.43 19.48 55.19 26.82 19.33 54.57 2 0 11.06-999 ?-999 ?-999 ? O7 UNL A 200 mTRP~A 123 24.67 21.72 54.58 24.61 21.28 53.69 23.03 23.17 55.70 22.95 23.99 56.61 24.30 23.11 54.85 24.13 23.91 53.55 3 0 8.14-999 ?-999 ?-999 ? O7 UNL A 200 mLEU~A 124 22.04 22.32 55.41 22.22 21.72 54.64 21.00 21.89 57.68 20.50 22.55 58.60 20.79 22.32 56.22 19.73 21.42 55.57 3 0 -5.83-999 ?-999 ?-999 ? O7 UNL A 200s mTHR~A 125 21.76 20.80 57.86 22.18 20.48 57.01 23.20 20.63 59.96 23.23 20.54 61.19 21.96 20.15 59.18 22.00 18.60 59.01 2 0 9.10-999 ?-999 ?-999 ? O7 UNL A 200 mGLY~A 126 24.20 21.15 59.24 24.02 21.23 58.26 26.39 20.37 60.11 27.54 20.58 60.48 25.46 21.56 59.85-999.99-999.99-999.99 1 0 10.97-999 ?-999 ?-999 ? O7 UNL A 200 mLYS.A 127 25.92 19.14 59.87 25.00 19.12 59.48 27.61 17.70 58.96 27.16 17.63 57.83 26.68 17.92 60.13 25.76 16.70 60.35 2 0 13.96-999 ?-999 ?-999 ? O7 UNL A 200 mASP.A 128 28.91 17.62 59.25 29.08 17.65 60.23 30.14 18.74 57.35 30.76 18.65 56.29 29.99 17.50 58.26 29.86 16.20 57.42 2 0 16.20-999 ?-999 ?-999 ? O7 UNL A 200 mTYR.A 129 29.61 19.89 57.77 29.13 19.81 58.65 31.10 21.75 57.28 31.48 21.92 58.44 29.74 21.14 57.01 28.66 22.12 57.43 3 0 14.04-999 ?-999 ?-999 ? O7 UNL A 200 mALA~B 2 -11.50 39.12 37.51 -12.33 39.28 38.04 -9.22 38.05 37.49 -8.55 37.22 36.89 -10.25 38.87 36.71 -9.64 40.18 36.22 2 0 12.63-999 ?-999 ?-999 ? O2 SO4 B 201 mTHR~B 3 -9.10 38.28 38.81 -9.66 39.04 39.13 -8.64 36.02 39.70 -7.79 35.15 39.57 -8.20 37.49 39.68 -8.14 38.04 41.12 2 0 9.69-999 ?-999 ?-999 ? O2 SO4 B 201 mGLU~B 4 -9.94 35.78 39.86 -10.49 36.60 40.02 -10.14 33.75 38.47 -9.76 32.58 38.46 -10.51 34.41 39.80 -12.02 34.42 39.97 2 0 7.49-999 ?-999 ?-999 ? O2 SO4 B 201 mLYS~B 5 -10.19 34.53 37.38 -10.54 35.45 37.56 -8.33 33.63 36.05 -7.99 32.60 35.47 -9.80 34.07 36.06 -10.02 35.19 35.02 2 0 9.66-999 ?-999 ?-999 ? O2 SO4 B 201 mTYR~B 6 -7.47 34.39 36.73 -7.87 35.19 37.16 -5.77 32.73 37.58 -4.89 31.92 37.16 -6.04 34.01 36.79 -5.17 35.21 37.21 3 0 8.96-999 ?-999 ?-999 ? O2 SO4 B 201 mHIS~B 7 -6.52 32.49 38.65 -7.14 33.25 38.89 -6.80 30.00 38.48 -6.15 28.95 38.51 -6.42 31.20 39.38 -7.31 31.18 40.63 3 0 -5.26-999 ?-999 ?-999 ? O2 SO4 B 201s mGLU~B 8 -7.88 30.17 37.70 -8.32 31.06 37.83 -7.32 28.87 35.69 -7.11 27.72 35.38 -8.37 29.17 36.76 -9.68 29.64 36.10 2 0 7.14-999 ?-999 ?-999 ? O2 SO4 B 201 mILE~B 9 -6.64 29.90 35.18 -6.96 30.79 35.52 -4.40 28.87 34.75 -3.93 27.98 34.04 -5.54 29.73 34.20 -5.01 31.09 33.68 3 0 9.95-999 ?-999 ?-999 ? O2 SO4 B 201 mLEU~B 10 -3.99 29.10 36.00 -4.47 29.86 36.46 -3.40 26.84 36.78 -2.65 25.91 36.54 -2.93 28.29 36.62 -2.49 28.86 37.96 3 0 8.67-999 ?-999 ?-999 ? O1 SO4 B 201 mLYS~B 11 -4.64 26.65 37.19 -5.15 27.50 37.36 -5.23 24.52 36.03 -4.86 23.33 35.97 -5.18 25.29 37.36 -6.52 25.34 38.06 2 0 -7.69-999 ?-999 ?-999 ? O1 SO4 B 201s mLYS~B 12 -5.59 25.22 34.96 -5.84 26.17 35.16 -4.19 24.27 33.14 -4.03 23.28 32.43 -5.59 24.63 33.61 -6.29 25.52 32.60 2 0 11.26-999 ?-999 ?-999 ? O2 SO4 B 201 mTYR~B 13 -3.20 25.08 33.53 -3.51 25.90 34.01 -1.45 23.44 33.99 -1.00 22.50 33.35 -1.78 24.77 33.27 -0.87 25.93 33.75 3 0 -7.99-999 ?-999 ?-999 ? O1 UNL B 200s mPHE~B 14 -1.73 23.36 35.28 -2.16 24.17 35.67 -2.10 20.87 35.52 -1.46 19.84 35.35 -1.41 22.13 36.04 -1.66 22.31 37.54 3 0 7.36-999 ?-999 ?-999 ? O3 UNL B 200 mLEU~B 15 -3.40 20.98 35.23 -3.77 21.89 35.39 -3.76 19.34 33.33 -3.99 18.17 33.02 -4.20 19.85 34.72 -5.67 20.22 34.74 3 0 10.73-999 ?-999 ?-999 ? O3 UNL B 200 mSER~B 16 -3.10 20.18 32.53 -3.00 21.10 32.90 -1.52 18.63 31.33 -1.32 17.90 30.37 -2.57 19.75 31.22 -1.97 20.94 30.48 2 0 9.89-999 ?-999 ?-999 ? O1 UNL B 200 mPHE~B 17 -0.87 18.53 32.48 -1.10 19.24 33.14 -0.51 16.08 32.91 0.22 15.10 32.79 0.11 17.46 32.74 1.04 17.84 33.91 3 0 -8.65-999 ?-999 ?-999 ? O1 UNL B 200s mGLU~B 18 -1.82 16.00 33.16 -2.24 16.90 33.33 -2.79 14.11 31.81 -2.82 12.89 31.69 -2.58 14.73 33.19 -3.97 14.94 33.77 2 0 12.34-999 ?-999 ?-999 ? O2 UNL B 200 mTHR~B 19 -2.97 14.95 30.80 -2.90 15.90 31.08 -2.17 14.79 28.39 -2.05 14.04 27.42 -3.26 14.52 29.41 -4.51 15.25 28.90 2 0 13.84-999 ?-999 ?-999 ? O1 UNL B 200 mGLY~B 20 -1.40 15.86 28.60 -1.57 16.31 29.48 -1.03 17.27 26.61 -0.38 17.60 25.60 -0.41 16.32 27.63-999.99-999.99-999.99 1 0 11.57-999 ?-999 ?-999 ? O5 UNL B 200 mASP.B 21 -2.29 17.68 26.87 -2.68 17.29 27.70 -2.98 19.97 26.73 -3.62 20.15 27.77 -3.04 18.62 26.03 -4.51 18.17 25.86 2 0 13.16-999 ?-999 ?-999 ? O1 UNL B 200 mPHE.B 22 -2.20 20.88 26.16 -1.71 20.52 25.37 -2.88 23.29 25.85 -2.71 24.49 26.07 -2.03 22.25 26.61 -0.53 22.61 26.56 3 0 11.13-999 ?-999 ?-999 ? O1 UNL B 200 mSER.B 23 -3.83 22.84 25.01 -3.91 21.85 24.99 -5.62 24.66 24.99 -6.00 25.73 24.50 -4.66 23.76 24.18 -5.46 22.99 23.10 2 0 14.64-999 ?-999 ?-999 ? O1 UNL B 200 mGLN.B 24 -6.00 24.24 26.19 -5.63 23.35 26.45 -6.16 26.08 27.90 -6.83 26.83 28.60 -6.89 25.05 27.05 -7.72 24.14 27.98 2 0 14.85-999 ?-999 ?-999 ? O1 UNL B 200 mVAL.B 25 -4.82 26.11 27.87 -4.41 25.43 27.27 -3.85 28.37 27.89 -3.51 28.35 26.70 -4.04 27.07 28.65 -2.63 26.52 29.05 3 0 12.03-999 ?-999 ?-999 ? O1 UNL B 200 mGLN.B 26 -4.07 29.49 28.59 -4.40 29.33 29.52 -2.39 31.17 28.23 -1.97 31.42 29.35 -3.86 30.82 28.04 -4.76 31.86 28.75 2 0 13.73-999 ?-999 ?-999 ? O1 UNL B 200 mPHE^B 27 -1.62 31.15 27.14 -2.12 30.87 26.31 -0.02 32.74 26.30 -0.61 32.87 25.21 -0.20 31.50 27.12 0.64 30.40 26.43 3 0 12.31-999 ?-999 ?-999 ? O1 UNL B 200 mSER^B 28 0.81 33.65 26.81 1.14 33.41 27.72 2.12 34.59 24.93 2.91 33.63 24.97 1.21 34.88 26.12 2.01 35.78 27.10 2 0 14.69-999 ?-999 ?-999 ? O1 UNL B 200 mCYH^B 29 2.08 35.48 23.93 1.38 36.18 24.03 4.45 35.62 23.28 5.38 35.22 22.57 3.01 35.41 22.80 2.65 36.43 21.70 2 0 16.67-999 ?-999 ?-999 ? O1 UNL B 200 mASN^B 30 4.64 36.24 24.45 3.79 36.53 24.89 6.40 35.45 26.09 7.33 35.72 26.86 5.97 36.47 25.03 6.04 37.89 25.58 2 0 15.78-999 ?-999 ?-999 ? O1 UNL B 200 mLEU^B 31 5.76 34.28 26.11 5.07 34.18 25.39 7.55 32.89 27.16 8.20 32.73 26.12 6.07 33.24 27.09 5.34 31.94 26.75 3 0 11.96-999 ?-999 ?-999 ? O1 UNL B 200 mGLU^B 32 8.04 32.77 28.39 7.40 33.07 29.10 9.26 31.25 29.80 8.34 31.34 30.64 9.37 32.25 28.66 10.37 33.36 28.97 2 0 10.77-999 ?-999 ?-999 ? O1 UNL B 200 mPHE^B 33 10.17 30.27 29.80 10.84 30.36 29.07 11.61 28.95 31.30 12.55 28.77 30.49 10.19 29.16 30.77 9.69 27.89 30.07 3 0 -7.71-999 ?-999 ?-999 ? O1 UNL B 200s mLEU.B 34 11.79 28.96 32.62 10.96 29.14 33.15 13.16 27.22 33.52 12.60 26.75 34.51 13.13 28.71 33.21 13.42 29.58 34.43 3 0 8.77-999 ?-999 ?-999 ? O1 UNL B 200 mSER.B 35 13.80 26.48 32.63 14.23 27.00 31.89 14.83 24.55 33.82 15.90 25.15 34.00 13.88 25.03 32.72 14.36 24.47 31.36 2 0 7.05-999 ?-999 ?-999 ? O6 UNL B 200 mPRO.B 36 14.48 23.45 34.53 13.55 23.11 34.36 16.69 22.26 34.81 17.73 22.11 35.46 15.44 22.82 35.48 14.64 21.64 36.06 3 0 6.99-999 ?-999 ?-999 ? O7 UNL B 200 mILE.B 37 16.60 21.96 33.51 15.70 22.16 33.12 18.47 22.36 31.78 19.23 21.89 30.92 17.71 21.38 32.72 17.24 20.09 31.98 3 0 9.00-999 ?-999 ?-999 ? O7 UNL B 200 mSER.B 38 18.29 23.68 31.94 17.62 23.91 32.65 19.09 26.07 31.83 18.13 26.52 32.46 19.02 24.69 31.16 18.40 24.88 29.78 2 0 11.45-999 ?-999 ?-999 ? O6 UNL B 200 mGLY.B 39 20.24 26.74 31.65 20.91 26.24 31.11 19.63 29.12 31.49 19.00 29.97 32.17 20.49 28.08 32.19-999.99-999.99-999.99 1 0 14.15-999 ?-999 ?-999 ? O6 UNL B 200 mASN.B 40 19.57 29.02 30.16 20.13 28.28 29.78 17.32 29.45 29.21 17.05 28.27 29.04 18.76 29.92 29.32 19.33 30.06 27.92 2 0 14.59-999 ?-999 ?-999 ? O5 UNL B 200 mTHR.B 41 16.40 30.41 29.28 16.77 31.33 29.37 14.56 29.56 27.88 15.21 29.80 26.86 14.99 30.15 29.21 14.15 31.44 29.45 2 0 12.11-999 ?-999 ?-999 ? O1 UNL B 200 mLEU^B 42 13.51 28.74 27.91 13.22 28.47 28.82 11.98 29.48 26.28 11.39 30.11 27.14 12.86 28.30 26.67 12.03 27.02 26.86 3 0 11.13-999 ?-999 ?-999 ? O1 UNL B 200 mLYS^B 43 11.90 29.78 24.99 12.38 29.14 24.39 10.04 30.61 23.55 10.25 29.95 22.53 11.18 30.97 24.50 12.18 31.94 23.89 2 0 13.17-999 ?-999 ?-999 ? O1 UNL B 200 mGLY~B 44 8.83 31.03 23.92 8.82 31.52 24.79 7.00 29.45 23.37 7.67 28.50 23.84 7.63 30.81 23.15-999.99-999.99-999.99 1 0 13.24-999 ?-999 ?-999 ? O1 UNL B 200 mTHR~B 45 5.70 29.36 23.06 5.29 30.23 22.80 5.64 27.05 22.19 5.64 25.87 22.52 4.97 28.09 23.10 3.47 28.25 22.69 2 0 11.97-999 ?-999 ?-999 ? O1 UNL B 200 mGLU~B 46 6.23 27.50 21.07 6.11 28.48 20.91 8.16 25.86 20.79 8.46 24.75 20.33 6.99 26.62 20.15 7.46 27.36 18.89 2 0 14.33-999 ?-999 ?-999 ? O1 UNL B 200 mGLU~B 47 8.81 26.46 21.80 8.50 27.39 21.97 9.39 25.19 23.89 9.80 24.09 24.28 9.88 25.80 22.57 11.04 26.76 22.89 2 0 12.36-999 ?-999 ?-999 ? O5 UNL B 200 mVAL~B 48 8.50 25.90 24.57 8.22 26.75 24.13 7.11 24.18 25.76 7.34 23.20 26.49 7.99 25.42 25.86 7.21 26.54 26.61 3 0 8.68-999 ?-999 ?-999 ? O1 UNL B 200 mILE~B 49 6.12 24.20 24.88 6.10 25.02 24.31 5.76 21.73 24.43 5.42 20.73 25.08 5.16 23.09 24.78 3.89 23.46 23.94 3 0 9.41-999 ?-999 ?-999 ? O1 UNL B 200 mPRO~B 50 6.65 21.65 23.41 6.83 22.47 22.87 8.01 19.80 24.46 7.93 18.60 24.73 7.26 20.33 23.22 8.21 20.54 22.03 3 0 10.78-999 ?-999 ?-999 ? O5 UNL B 200 mPHE~B 51 8.68 20.68 25.21 8.66 21.62 24.86 8.36 19.73 27.44 8.57 18.62 27.96 9.37 20.28 26.44 10.19 21.42 27.07 3 0 -7.52-999 ?-999 ?-999 ? O6 UNL B 200s mLEU~B 52 7.29 20.48 27.70 7.26 21.34 27.19 5.53 18.80 28.25 5.30 17.94 29.10 6.25 20.08 28.66 5.23 21.21 28.88 3 0 -5.66-999 ?-999 ?-999 ? O5 UNL B 200s mLYS~B 53 5.18 18.66 26.97 5.37 19.47 26.41 5.47 16.19 26.70 4.99 15.12 27.04 4.57 17.42 26.44 4.25 17.53 24.95 2 0 9.08-999 ?-999 ?-999 ? O6 UNL B 200 mGLY~B 54 6.78 16.36 26.52 7.04 17.27 26.20 7.70 14.84 28.24 7.57 13.65 28.55 7.74 15.27 26.78-999.99-999.99-999.99 1 0 8.80-999 ?-999 ?-999 ? O6 UNL B 200 mVAL~B 55 7.71 15.81 29.14 7.78 16.73 28.75 6.30 14.84 30.92 6.32 13.85 31.66 7.62 15.54 30.57 7.82 16.83 31.38 3 0 5.93-999 ?-999 ?-999 ? O6 UNL B 200 mTHR~B 56 5.19 15.29 30.34 5.33 16.07 29.74 3.83 13.16 30.25 3.08 12.41 30.90 3.87 14.66 30.59 2.68 15.34 29.85 2 0 8.19-999 ?-999 ?-999 ? O6 UNL B 200 mTHR~B 57 4.64 12.72 29.29 5.16 13.45 28.84 5.27 10.43 30.12 5.15 9.20 30.08 4.72 11.27 28.95 5.58 10.97 27.70 2 0 11.08-999 ?-999 ?-999 ? O6 UNL B 200 mARG.B 58 5.90 11.09 31.11 5.96 12.07 30.92 5.75 10.90 33.62 6.26 10.68 34.70 6.45 10.49 32.34 7.95 10.76 32.41 2 0 9.99-999 ?-999 ?-999 ? O7 UNL B 200 mVAL^B 59 4.52 11.41 33.49 4.22 11.50 32.54 2.48 10.85 34.66 1.78 10.69 33.66 3.68 11.81 34.61 3.17 13.26 34.43 3 0 9.63-999 ?-999 ?-999 ? O7 UNL B 200 mALA^B 60 2.27 10.25 35.84 2.97 10.51 36.50 -0.02 10.08 36.78 -1.16 9.70 36.54 1.18 9.34 36.18 1.68 8.26 37.22 2 0 12.85-999 ?-999 ?-999 ? O2 SO4 C 201 mGLU^B 61 0.22 11.16 37.53 1.17 11.46 37.55 -0.45 13.22 38.65 0.75 13.48 38.78 -0.86 11.83 38.27 -1.13 11.00 39.54 2 0 12.79-999 ?-999 ?-999 ? O8 UNL B 200 mVAL^B 62 -1.44 14.10 38.82 -2.35 13.72 38.66 -2.13 15.82 40.36 -3.27 15.37 40.38 -1.23 15.50 39.19 -1.52 16.44 38.00 3 0 10.99-999 ?-999 ?-999 ? O3 UNL B 200 mASN^B 63 -1.62 16.57 41.35 -0.66 16.79 41.21 -2.17 18.49 42.67 -1.01 18.89 42.74 -2.41 17.01 42.51 -1.96 16.28 43.76 2 0 11.22-999 ?-999 ?-999 ? O1 SO4 B 201 mILE^B 64 -3.23 19.30 42.67 -4.10 18.82 42.52 -3.45 21.05 44.34 -4.51 20.66 44.83 -3.12 20.76 42.87 -4.06 21.56 41.98 3 0 7.47-999 ?-999 ?-999 ? O1 SO4 B 201 mMETB 65 -2.56 21.75 45.03 -1.76 22.02 44.49 -3.16 23.51 46.62 -4.09 23.74 47.39 -2.71 22.08 46.42 -1.44 21.75 47.18 2 0 6.47-999 ?-999 ?-999 ? O1 SO4 B 201 mSER^B 66 -2.54 24.46 45.92 -1.81 24.13 45.32 -2.48 26.75 44.89 -1.53 26.41 44.17 -2.95 25.88 46.04 -2.45 26.50 47.37 2 0 -3.60-999 ?-999 ?-999 ? O1 SO4 B 201s mTHR^B 67 -3.19 27.85 44.67 -4.02 27.90 45.24 -2.86 30.23 44.41 -3.77 30.46 45.17 -2.78 28.88 43.69 -3.60 28.88 42.37 2 0 -3.61-999 ?-999 ?-999 ? O1 SO4 B 201s mTHR^B 68 -1.89 31.11 44.15 -1.22 30.78 43.49 -1.59 33.42 43.63 -0.74 33.17 42.78 -1.82 32.41 44.76 -0.68 32.40 45.78 2 0 6.45-999 ?-999 ?-999 ? O1 SO4 B 201 mVAL^B 69 -2.32 34.55 43.66 -2.91 34.61 44.46 -2.21 37.01 43.21 -3.04 37.35 44.04 -2.24 35.60 42.61 -3.47 35.50 41.59 3 0 8.85-999 ?-999 ?-999 ? O2 SO4 B 201 mGLU^B 70 -1.21 37.79 42.82 -0.52 37.28 42.31 -0.62 39.77 41.74 0.59 39.88 41.49 -1.12 39.24 43.09 -0.18 39.58 44.23 2 0 12.40-999 ?-999 ?-999 ? O2 SO4 B 201 mTYR.B 71 -1.58 40.04 40.86 -2.51 40.02 41.23 -0.20 41.45 39.37 -0.28 42.43 40.09 -1.26 40.35 39.47 -2.53 40.73 38.73 3 0 13.98-999 ?-999 ?-999 ? O2 SO4 B 201 mPRO.B 72 0.81 41.29 38.47 1.45 42.06 38.54 1.82 39.01 37.97 2.23 38.20 37.13 1.07 40.23 37.49 1.88 40.97 36.42 3 0 15.79-999 ?-999 ?-999 ? O2 SO4 B 201 mARG^B 73 2.01 38.86 39.28 1.62 39.59 39.84 1.75 36.64 40.29 0.62 36.90 40.73 2.71 37.72 39.85 3.53 38.16 41.05 2 0 14.28-999 ?-999 ?-999 ? O1 SO4 B 201 mALA^B 74 2.22 35.41 40.24 3.12 35.31 39.83 2.34 33.15 41.18 3.55 33.09 40.85 1.44 34.31 40.76 0.39 33.87 39.74 2 0 10.82-999 ?-999 ?-999 ? O1 SO4 B 201 mSER^B 75 1.75 32.24 41.95 0.80 32.45 42.18 1.55 29.93 42.65 0.37 30.18 42.89 2.50 31.06 42.38 3.37 31.38 43.61 2 0 9.46-999 ?-999 ?-999 ? O1 SO4 B 201 mGLY^B 76 2.04 28.71 42.57 2.99 28.65 42.28 1.93 26.38 43.43 3.05 26.11 42.96 1.18 27.57 42.90-999.99-999.99-999.99 1 0 7.33-999 ?-999 ?-999 ? O1 SO4 B 201 mVAL^B 77 1.32 25.69 44.39 0.44 26.08 44.64 1.11 23.32 44.45 -0.15 23.31 44.47 1.88 24.49 45.03 1.76 24.47 46.57 3 0 8.34-999 ?-999 ?-999 ? O1 SO4 B 201 mTRP^B 78 1.85 22.34 43.94 2.84 22.46 44.03 2.18 20.04 43.29 3.33 20.18 43.73 1.24 21.19 43.29 0.78 21.56 41.88 3 0 -8.73-999 ?-999 ?-999 ? O3 UNL B 200s mGLN^B 79 1.68 18.89 42.85 0.72 18.94 42.56 2.27 16.90 41.51 1.17 16.92 40.91 2.46 17.66 42.81 2.07 16.73 43.96 2 0 9.08-999 ?-999 ?-999 ? O9 UNL B 200 mMETB 80 3.35 16.22 41.11 4.18 16.41 41.62 3.88 13.97 40.51 4.94 13.95 41.18 3.31 15.27 40.02 4.06 15.79 38.79 2 0 8.12-999 ?-999 ?-999 ? O8 UNL B 200 mARG^B 81 3.17 12.89 40.19 2.30 13.09 39.75 4.23 11.07 39.15 3.50 11.02 38.14 3.65 11.54 40.47 2.52 10.68 40.94 2 0 8.86-999 ?-999 ?-999 ? O2 SO4 C 201 mTHR^B 82 5.51 10.69 39.13 5.99 10.77 40.00 5.56 8.84 37.50 4.99 8.14 38.34 6.13 10.20 37.88 7.68 10.04 37.94 2 0 9.47-999 ?-999 ?-999 ? O2 SO4 C 201 mTHR.B 83 5.78 8.42 36.26 6.25 9.08 35.68 6.10 5.91 36.57 5.69 4.76 36.47 5.34 7.06 35.84 5.38 6.89 34.34 2 0 9.74-999 ?-999 ?-999 ? O4 SO4 B 202 mLYS.B 84 7.19 6.22 37.26 7.51 7.15 37.10 7.37 5.36 39.62 7.81 4.58 40.45 7.86 5.26 38.16 9.37 5.41 38.10 2 0 -6.61-999 ?-999 ?-999 ? O4 SO4 B 202s mGLY.B 85 6.54 6.35 39.94 6.37 6.99 39.19 6.53 7.50 42.20 6.05 7.60 43.35 5.93 6.48 41.25-999.99-999.99-999.99 1 0 5.95-999 ?-999 ?-999 ? O2 SO4 C 201 mTHR.B 86 7.53 8.26 41.77 7.83 8.07 40.83 7.16 10.43 42.72 6.75 10.90 41.68 8.13 9.29 42.66 9.46 9.85 42.12 2 0 4.44-999 ?-999 ?-999 ? O2 SO4 C 201 mLEU^B 87 6.85 10.90 43.93 7.27 10.42 44.70 6.78 13.27 44.35 7.35 13.46 45.43 5.97 12.01 44.11 5.02 11.76 45.27 3 0 5.88-999 ?-999 ?-999 ? O2 SO4 C 201 mTYR^B 88 6.84 14.15 43.34 6.40 13.83 42.50 6.48 16.50 43.89 5.31 16.44 43.47 7.51 15.45 43.47 8.18 15.90 42.15 3 0 8.60-999 ?-999 ?-999 ? O8 UNL B 200 mTHR^B 89 6.90 17.43 44.75 7.83 17.30 45.08 6.78 19.77 44.65 7.97 19.95 44.92 6.05 18.55 45.17 5.86 18.66 46.68 2 0 9.34-999 ?-999 ?-999 ? O8 UNL B 200 mLEU^B 90 6.03 20.60 43.94 5.07 20.34 43.92 5.93 23.09 43.73 4.78 23.12 44.17 6.57 21.79 43.26 6.36 21.65 41.75 3 0 -7.04-999 ?-999 ?-999 ? O9 UNL B 200s mHIS^B 91 6.71 24.17 43.61 7.64 23.99 43.31 6.64 26.37 42.73 7.77 26.83 42.63 6.25 25.50 43.91 6.84 25.99 45.22 3 0 8.01-999 ?-999 ?-999 ? O3 UNL B 200 mASN^B 92 5.70 26.52 41.82 4.83 26.09 42.05 5.74 28.75 40.82 4.79 29.16 41.52 5.93 27.26 40.60 4.99 26.84 39.47 2 0 -5.88-999 ?-999 ?-999 ? O3 UNL B 200s mPHE^B 93 6.65 29.52 40.24 7.41 28.99 39.85 6.05 31.26 38.76 6.53 30.66 37.78 6.58 30.97 40.17 7.94 31.64 40.38 3 0 8.62-999 ?-999 ?-999 ? O3 UNL B 200 mPHE^B 94 5.09 32.18 38.66 4.80 32.55 39.54 4.45 34.13 37.24 4.27 34.85 38.21 4.50 32.61 37.39 3.03 32.18 37.26 3 0 9.42-999 ?-999 ?-999 ? O3 UNL B 200 mARG^B 95 4.60 34.60 36.01 4.94 33.93 35.35 3.11 35.84 34.72 3.05 34.89 33.91 4.28 35.98 35.68 5.41 36.78 35.02 2 0 12.63-999 ?-999 ?-999 ? O1 UNL B 200 mLEU^B 96 2.21 36.81 34.81 2.43 37.51 35.49 0.99 38.18 33.24 1.53 39.17 33.69 1.01 36.87 34.03 -0.18 36.84 34.96 3 0 14.23-999 ?-999 ?-999 ? O1 UNL B 200 mASP^B 97 0.34 38.16 32.09 0.06 37.25 31.80 -1.36 39.34 30.84 -2.11 38.44 31.25 0.08 39.40 31.32 1.13 39.64 30.21 2 0 17.16-999 ?-999 ?-999 ? O1 UNL B 200 mGLU.B 98 -1.73 40.21 29.91 -1.00 40.80 29.58 -3.53 39.02 28.63 -4.74 38.77 28.48 -3.11 40.27 29.44 -3.36 41.54 28.63 2 0 19.02-999 ?-999 ?-999 ? O2 SO4 B 201 mGLU.B 99 -2.56 38.27 28.10 -1.64 38.64 28.26 -2.70 35.74 28.19 -2.91 34.66 27.65 -2.79 37.03 27.35 -1.85 36.97 26.13 2 0 17.49-999 ?-999 ?-999 ? O1 UNL B 200 mGLY^B 100 -2.43 35.85 29.49 -2.29 36.79 29.79 -0.95 34.58 30.96 -0.38 35.57 31.39 -2.34 34.70 30.40-999.99-999.99-999.99 1 0 14.45-999 ?-999 ?-999 ? O1 UNL B 200 mILE^B 101 -0.41 33.36 30.93 -1.00 32.69 30.47 1.99 33.46 30.54 1.98 33.09 29.38 0.88 33.01 31.49 0.98 31.47 31.76 3 0 11.10-999 ?-999 ?-999 ? O1 UNL B 200 mVAL^B 102 2.89 34.28 31.07 2.71 34.52 32.02 5.41 34.34 30.88 6.43 34.49 30.19 4.03 34.79 30.33 3.92 36.35 30.17 3 0 12.03-999 ?-999 ?-999 ? O1 UNL B 200 mTYR^B 103 5.46 33.83 32.11 4.58 33.84 32.59 6.35 32.15 33.58 5.35 32.22 34.31 6.70 33.30 32.68 7.46 34.36 33.50 3 0 9.86-999 ?-999 ?-999 ? O1 UNL B 200 mVAL^B 104 7.12 31.06 33.49 7.81 31.11 32.76 8.34 29.48 34.89 9.25 29.27 34.09 6.95 29.91 34.38 6.28 28.69 33.70 3 0 6.41-999 ?-999 ?-999 ? O1 UNL B 200 mTRP^B 105 8.45 29.31 36.20 7.61 29.50 36.70 9.38 27.85 37.92 8.95 28.22 39.01 9.70 28.87 36.85 10.40 30.08 37.43 3 0 6.76-999 ?-999 ?-999 ? O3 UNL B 200 mPRO^B 106 9.51 26.55 37.59 9.76 26.35 36.64 10.42 25.36 39.60 11.60 25.36 39.22 9.28 25.52 38.60 9.15 24.24 37.78 3 0 -4.72-999 ?-999 ?-999 ? O3 UNL B 200s mMETB 107 10.04 25.25 40.87 9.06 25.40 41.01 10.37 23.75 42.69 9.17 23.43 42.51 10.97 24.92 41.94 11.30 26.14 42.78 2 0 7.43-999 ?-999 ?-999 ? O9 UNL B 200 mPHE^B 108 11.20 23.09 43.49 12.08 23.55 43.61 11.08 21.74 45.60 12.08 22.24 46.11 10.88 21.83 44.12 11.83 20.76 43.56 3 0 8.25-999 ?-999 ?-999 ? O8 UNL B 200 mASP~B 109 10.15 21.06 46.27 9.31 20.87 45.75 11.59 19.71 47.60 11.67 18.82 46.73 10.36 20.63 47.64 9.18 19.84 48.21 2 0 10.93-999 ?-999 ?-999 ? O8 UNL A 200 mPRO~B 110 12.55 19.91 48.52 12.35 20.59 49.22 13.79 17.70 48.88 14.68 17.00 48.44 13.79 19.16 48.47 14.70 19.98 49.41 3 0 10.05-999 ?-999 ?-999 ? O8 UNL A 200 mLYS~B 111 12.80 17.22 49.63 12.06 17.88 49.78 12.88 14.73 49.13 13.78 13.89 49.21 12.81 15.84 50.18 11.63 15.60 51.13 2 0 9.07-999 ?-999 ?-999 ? O1 SO4 C 201 mALA~B 112 12.00 14.78 48.13 11.35 15.53 48.19 13.28 13.81 46.19 13.71 12.79 45.65 12.01 13.77 47.04 10.80 13.94 46.15 2 0 6.68-999 ?-999 ?-999 ? O1 SO4 C 201 mVAL~B 113 13.90 14.97 46.12 13.46 15.69 46.65 16.31 14.61 46.11 17.08 13.81 45.56 15.12 15.18 45.33 15.32 16.66 44.97 3 0 9.56-999 ?-999 ?-999 ? O1 SO4 C 201 mMETB 114 16.44 14.98 47.39 15.74 15.64 47.69 17.44 12.93 48.44 18.46 12.28 48.64 17.51 14.45 48.25 17.50 15.13 49.62 2 0 10.13-999 ?-999 ?-999 ? O1 SO4 C 201 mGLU~B 115 16.23 12.38 48.42 15.49 13.03 48.27 16.52 10.10 47.40 16.96 8.96 47.59 16.03 10.93 48.60 14.60 10.62 49.03 2 0 6.80-999 ?-999 ?-999 ? O1 SO4 C 201 mASN~B 116 16.50 10.67 46.19 16.07 11.57 46.18 17.45 11.06 43.95 16.70 11.32 43.01 17.05 9.99 44.99 16.06 8.96 44.43 2 0 7.89-999 ?-999 ?-999 ? O1 SO4 C 201 mPRO~B 117 18.65 11.67 44.13 19.17 11.32 44.90 19.09 12.45 41.73 18.52 13.23 40.94 19.11 12.76 43.24 20.54 13.04 43.73 3 0 11.41-999 ?-999 ?-999 ? O1 SO4 C 201 mASP~B 118 19.68 11.32 41.35 20.08 10.81 42.11 18.34 10.75 39.28 18.21 11.04 38.09 19.71 10.87 39.94 20.47 9.55 39.80 2 0 9.96-999 ?-999 ?-999 ? O4 SO4 B 202 mALA~B 119 17.33 10.36 40.04 17.58 10.19 40.99 15.36 11.48 38.91 14.62 11.38 37.95 15.97 10.20 39.50 15.02 9.62 40.56 2 0 7.67-999 ?-999 ?-999 ? O4 SO4 B 202 mLEU~B 120 15.66 12.65 39.48 16.29 12.58 40.25 15.56 14.25 37.56 14.76 14.60 36.71 15.09 13.91 38.98 15.35 15.09 39.94 3 0 9.07-999 ?-999 ?-999 ? O7 UNL B 200 mILE~B 121 16.87 14.20 37.33 17.43 13.95 38.12 16.89 13.46 34.97 16.58 13.83 33.84 17.40 14.48 35.98 18.97 14.57 35.96 3 0 9.72-999 ?-999 ?-999 ? O7 UNL B 200 mGLN~B 122 16.77 12.20 35.40 17.05 12.06 36.35 14.80 11.39 34.17 14.41 11.19 33.05 16.26 11.13 34.52 16.45 9.75 35.14 2 0 8.92-999 ?-999 ?-999 ? O4 SO4 B 202 mTRP~B 123 14.00 11.88 35.13 14.46 12.02 36.01 12.46 13.42 34.02 11.68 13.46 33.09 12.58 12.17 34.88 11.82 12.34 36.19 3 0 8.22-999 ?-999 ?-999 ? O7 UNL B 200 mLEU~B 124 13.23 14.45 34.36 13.78 14.29 35.18 13.68 15.51 32.15 12.99 15.98 31.27 13.26 15.69 33.59 14.18 16.72 34.26 3 0 -5.88-999 ?-999 ?-999 ? O7 UNL B 200s mTHR~B 125 14.78 14.78 31.93 15.19 14.39 32.76 14.80 13.36 29.83 14.86 13.31 28.61 15.33 14.58 30.58 16.86 14.41 30.63 2 0 9.17-999 ?-999 ?-999 ? O7 UNL B 200 mGLY~B 126 14.33 12.35 30.56 14.26 12.54 31.54 15.16 10.23 29.58 14.97 9.11 29.08 13.95 11.08 29.95-999.99-999.99-999.99 1 0 11.07-999 ?-999 ?-999 ? O4 SO4 B 202 mLYS.B 127 16.39 10.71 29.85 16.39 11.61 30.29 17.91 9.06 30.71 17.95 9.52 31.85 17.63 9.97 29.53 18.80 10.93 29.30 2 0 11.12-999 ?-999 ?-999 ? O2 SO4 B 202 mASP.B 128 18.10 7.77 30.43 18.10 7.57 29.45 17.08 6.56 32.39 17.23 6.07 33.52 18.30 6.73 31.45 19.61 6.94 32.23 2 0 8.02-999 ?-999 ?-999 ? O1 SO4 B 202 mTYR.B 129 15.89 6.95 31.90 15.94 7.33 30.98 14.09 5.46 32.23 13.84 5.15 31.06 14.64 6.82 32.64 13.66 7.92 32.22 3 0 6.18-999 ?-999 ?-999 ? O2 SO4 B 202 mALA~C 2 -2.11 11.08 55.76 -2.16 11.97 55.30 -1.20 8.78 55.62 -0.29 8.15 56.17 -2.03 9.76 56.44 -3.40 9.19 56.71 2 0 12.73-999 ?-999 ?-999 ? O4 SO4 C 201 mTHR~C 3 -1.52 8.63 54.33 -2.31 9.17 54.05 0.72 8.14 53.40 1.60 7.30 53.60 -0.74 7.73 53.42 -1.29 7.72 51.99 2 0 9.81-999 ?-999 ?-999 ? O4 SO4 C 201 mGLU~C 4 0.97 9.44 53.21 0.14 9.97 53.05 3.03 9.66 54.56 4.22 9.32 54.57 2.34 10.01 53.23 2.29 11.53 53.04 2 0 7.55-999 ?-999 ?-999 ? O4 SO4 C 201 mLYS~C 5 2.28 9.68 55.65 1.34 9.99 55.49 3.28 7.82 56.95 4.36 7.54 57.47 2.80 9.28 56.97 1.73 9.46 58.06 2 0 9.75-999 ?-999 ?-999 ? O4 SO4 C 201 mTYR~C 6 2.50 6.92 56.35 1.64 7.29 56.01 4.17 5.32 55.37 5.03 4.49 55.72 2.92 5.51 56.22 1.78 4.61 55.76 3 0 9.09-999 ?-999 ?-999 ? O4 SO4 C 201 mHIS~C 7 4.28 6.07 54.27 3.48 6.63 54.05 6.70 6.41 54.38 7.74 5.76 54.35 5.51 6.05 53.49 5.43 6.99 52.29 3 0 5.38-999 ?-999 ?-999 ? O4 SO4 C 201 mGLU~C 8 6.53 7.47 55.18 5.64 7.92 55.11 7.94 6.86 57.16 9.11 6.72 57.48 7.59 7.89 56.08 7.30 9.30 56.64 2 0 7.21-999 ?-999 ?-999 ? O4 SO4 C 201 mILE~C 9 6.94 6.14 57.67 6.04 6.39 57.32 8.03 3.95 58.08 9.00 3.50 58.72 7.16 5.08 58.65 5.83 4.51 59.20 3 0 10.06-999 ?-999 ?-999 ? O4 SO4 C 201 mLEU~C 10 7.74 3.55 56.85 6.98 4.05 56.43 9.94 2.90 55.94 10.87 2.12 56.15 8.51 2.47 56.19 7.84 2.02 54.90 3 0 8.63-999 ?-999 ?-999 ? O3 SO4 C 201 mLYS~C 11 10.13 4.15 55.55 9.29 4.69 55.46 12.31 4.73 56.55 13.49 4.40 56.50 11.48 4.67 55.29 11.44 6.01 54.60 2 0 -7.65-999 ?-999 ?-999 ? O3 SO4 C 201s mLYS~C 12 11.70 5.12 57.66 10.75 5.42 57.51 12.75 3.70 59.39 13.82 3.50 59.99 12.35 5.11 58.97 11.45 5.78 60.02 2 0 11.22-999 ?-999 ?-999 ? O4 SO4 C 201 mTYR~C 13 11.91 2.72 59.08 11.06 3.04 58.67 13.50 0.90 58.58 14.42 0.34 59.19 12.24 1.33 59.33 11.07 0.44 58.94 3 0 -8.04-999 ?-999 ?-999 ? O1 UNL C 200s mPHE~C 14 13.53 1.15 57.27 12.70 1.58 56.91 15.97 1.54 56.93 17.02 0.91 57.12 14.70 0.81 56.46 14.48 1.08 54.98 3 0 7.32-999 ?-999 ?-999 ? O3 UNL C 200 mLEU~C 15 15.87 2.83 57.17 14.95 3.19 57.02 17.59 3.22 58.95 18.80 3.40 59.19 17.03 3.64 57.60 16.72 5.12 57.58 3 0 10.73-999 ?-999 ?-999 ? O3 UNL C 200 mSER~C 16 16.75 2.63 59.81 15.81 2.59 59.49 18.34 1.02 60.98 19.14 0.84 61.90 17.24 2.10 61.11 16.06 1.57 61.93 2 0 9.89-999 ?-999 ?-999 ? O1 UNL C 200 mPHE~C 17 18.37 0.33 59.85 17.62 0.54 59.23 20.82 -0.04 59.36 21.81 -0.76 59.50 19.42 -0.65 59.54 19.03 -1.57 58.39 3 0 -8.57-999 ?-999 ?-999 ? O1 UNL C 200s mGLU~C 18 20.90 1.26 59.10 20.01 1.69 58.94 22.84 2.18 60.41 24.06 2.28 60.48 22.18 1.98 59.04 22.01 3.38 58.44 2 0 12.28-999 ?-999 ?-999 ? O2 UNL C 200 mTHR~C 19 22.04 2.32 61.47 21.08 2.21 61.24 22.27 1.57 63.90 22.97 1.54 64.92 22.54 2.61 62.83 21.90 3.93 63.35 2 0 13.73-999 ?-999 ?-999 ? O1 UNL C 200 mGLY.C 20 21.25 0.75 63.70 20.82 0.85 62.80 19.92 0.44 65.75 19.57 -0.20 66.75 20.81 -0.20 64.71-999.99-999.99-999.99 1 0 11.60-999 ?-999 ?-999 ? O5 UNL C 200 mASP.C 21 19.51 1.69 65.50 19.88 2.08 64.66 17.24 2.43 65.73 16.99 3.18 64.79 18.62 2.43 66.37 19.12 3.85 66.58 2 0 13.11-999 ?-999 ?-999 ? O1 UNL C 200 mPHE.C 22 16.37 1.57 66.26 16.76 1.02 66.99 14.00 2.27 66.67 12.79 2.17 66.47 14.98 1.44 65.82 14.59 -0.05 65.84 3 0 11.02-999 ?-999 ?-999 ? O1 UNL C 200 mSER.C 23 14.51 3.12 67.57 15.51 3.17 67.55 12.68 4.89 67.81 11.65 5.22 68.40 13.65 3.89 68.49 14.50 4.57 69.56 2 0 14.51-999 ?-999 ?-999 ? O1 UNL C 200 mGLN.C 24 13.01 5.36 66.61 13.90 5.05 66.27 11.06 5.54 65.05 10.21 6.21 64.49 12.13 6.26 65.85 12.91 7.14 64.87 2 0 14.88-999 ?-999 ?-999 ? O1 UNL C 200 mVAL.C 25 11.09 4.21 64.99 11.81 3.77 65.53 8.81 3.31 64.95 8.81 2.97 66.15 10.13 3.49 64.19 10.69 2.13 63.68 3 0 12.04-999 ?-999 ?-999 ? O1 UNL C 200 mGLN.C 26 7.70 3.52 64.24 7.87 3.80 63.29 5.96 1.92 64.59 5.68 1.50 63.47 6.38 3.37 64.77 5.41 4.32 64.06 2 0 13.70-999 ?-999 ?-999 ? O1 UNL C 200 mPHE^C 27 5.99 1.15 65.68 6.31 1.63 66.50 4.32 -0.43 66.46 4.14 0.22 67.49 5.59 -0.27 65.67 6.63 -1.17 66.33 3 0 12.33-999 ?-999 ?-999 ? O1 UNL C 200 mSER^C 28 3.47 -1.34 66.00 3.73 -1.74 65.12 2.63 -2.65 67.89 3.58 -3.44 67.81 2.29 -1.72 66.71 1.37 -2.50 65.78 2 0 14.64-999 ?-999 ?-999 ? O1 UNL C 200 mCYH^C 29 1.82 -2.59 68.94 1.15 -1.85 68.89 1.67 -4.99 69.60 2.02 -5.92 70.29 1.92 -3.54 70.07 0.93 -3.21 71.18 2 0 16.57-999 ?-999 ?-999 ? O1 UNL C 200 mASN^C 30 1.02 -5.16 68.45 0.74 -4.30 68.03 1.73 -6.91 66.76 1.45 -7.86 65.98 0.73 -6.47 67.85 -0.69 -6.41 67.27 2 0 15.73-999 ?-999 ?-999 ? O1 UNL C 200 mLEU^C 31 2.89 -6.26 66.72 2.99 -5.57 67.44 4.26 -8.01 65.63 4.50 -8.64 66.67 3.90 -6.54 65.70 5.21 -5.77 66.00 3 0 11.90-999 ?-999 ?-999 ? O1 UNL C 200 mGLU^C 32 4.29 -8.54 64.41 3.92 -7.94 63.70 5.74 -9.76 62.91 5.55 -8.89 62.05 4.81 -9.87 64.11 3.72 -10.89 63.87 2 0 10.75-999 ?-999 ?-999 ? O1 UNL C 200 mPHE^C 33 6.75 -10.62 62.87 6.73 -11.27 63.63 7.99 -12.06 61.31 8.29 -12.97 62.11 7.78 -10.65 61.85 9.06 -10.13 62.49 3 0 -7.68-999 ?-999 ?-999 ? O1 UNL C 200s mLEU.C 34 7.89 -12.25 59.99 7.65 -11.43 59.47 9.60 -13.61 59.00 10.01 -13.03 57.99 8.13 -13.57 59.37 7.21 -13.84 58.17 3 0 8.76-999 ?-999 ?-999 ? O1 UNL C 200 mSER.C 35 10.38 -14.31 59.84 9.87 -14.76 60.57 12.26 -15.39 58.65 11.64 -16.43 58.52 11.82 -14.40 59.71 12.42 -14.84 61.06 2 0 7.02-999 ?-999 ?-999 ? O6 UNL C 200 mPRO.C 36 13.33 -15.07 57.88 13.69 -14.15 58.00 14.58 -17.26 57.64 14.82 -18.27 56.99 13.90 -16.06 56.96 14.90 -15.24 56.12 3 0 7.16-999 ?-999 ?-999 ? O7 UNL C 200 mILE.C 37 14.85 -17.17 58.95 14.58 -16.30 59.35 14.55 -19.05 60.68 15.05 -19.81 61.53 15.48 -18.27 59.71 16.79 -17.75 60.40 3 0 9.02-999 ?-999 ?-999 ? O6 UNL C 200 mSER.C 38 13.23 -18.90 60.53 12.98 -18.24 59.82 10.87 -19.72 60.72 10.44 -18.80 60.02 12.26 -19.63 61.36 12.11 -18.98 62.74 2 0 11.46-999 ?-999 ?-999 ? O6 UNL C 200 mGLY.C 39 10.18 -20.83 61.00 10.68 -21.49 61.55 7.81 -20.21 61.33 6.87 -19.66 60.76 8.81 -21.06 60.54-999.99-999.99-999.99 1 0 14.16-999 ?-999 ?-999 ? O6 UNL C 200 mASN.C 40 8.05 -20.09 62.64 8.87 -20.58 62.94 7.58 -17.85 63.53 8.75 -17.50 63.52 7.20 -19.33 63.55 7.33 -19.88 64.98 2 0 14.56-999 ?-999 ?-999 ? O5 UNL C 200 mTHR.C 41 6.57 -16.98 63.53 5.66 -17.40 63.55 7.44 -15.08 64.80 7.29 -15.74 65.83 6.80 -15.55 63.50 5.47 -14.76 63.23 2 0 12.18-999 ?-999 ?-999 ? O1 UNL C 200 mLEU^C 42 8.24 -14.02 64.73 8.44 -13.72 63.80 7.61 -12.48 66.37 6.90 -11.93 65.54 8.77 -13.37 65.92 10.02 -12.55 65.64 3 0 11.07-999 ?-999 ?-999 ? O1 UNL C 200 mLYS^C 43 7.43 -12.35 67.68 8.16 -12.76 68.23 6.65 -10.50 69.12 7.34 -10.66 70.13 6.27 -11.67 68.24 5.41 -12.71 68.98 2 0 13.10-999 ?-999 ?-999 ? O1 UNL C 200 mGLY~C 44 6.22 -9.32 68.69 5.71 -9.36 67.83 7.85 -7.55 69.22 8.76 -8.26 68.74 6.46 -8.08 69.41-999.99-999.99-999.99 1 0 13.02-999 ?-999 ?-999 ? O1 UNL C 200 mTHR~C 45 8.03 -6.28 69.59 7.21 -5.82 69.93 10.38 -6.37 70.39 11.56 -6.39 70.07 9.37 -5.65 69.50 9.33 -4.13 69.84 2 0 11.77-999 ?-999 ?-999 ? O1 UNL C 200 mGLU~C 46 9.91 -6.94 71.51 8.94 -6.78 71.68 11.48 -8.91 71.74 12.57 -9.28 72.19 10.76 -7.73 72.41 9.99 -8.23 73.65 2 0 14.24-999 ?-999 ?-999 ? O1 UNL C 200 mGLU~C 47 10.87 -9.51 70.72 9.96 -9.15 70.53 12.10 -10.05 68.66 13.21 -10.43 68.30 11.49 -10.59 69.94 10.51 -11.72 69.63 2 0 12.27-999 ?-999 ?-999 ? O5 UNL C 200 mVAL~C 48 11.40 -9.13 68.00 10.55 -8.85 68.45 13.14 -7.72 66.79 14.06 -7.88 65.99 11.87 -8.59 66.71 10.74 -7.82 66.00 3 0 8.62-999 ?-999 ?-999 ? O1 UNL C 200 mILE~C 49 13.19 -6.78 67.74 12.41 -6.80 68.37 15.69 -6.46 68.03 16.65 -6.12 67.31 14.33 -5.82 67.79 14.04 -4.61 68.71 3 0 9.41-999 ?-999 ?-999 ? O1 UNL C 200 mPRO~C 50 15.79 -7.36 69.01 14.98 -7.51 69.58 17.53 -8.77 67.92 18.72 -8.69 67.61 17.06 -8.06 69.19 16.80 -9.02 70.37 3 0 10.76-999 ?-999 ?-999 ? O5 UNL C 200 mPHE~C 51 16.61 -9.38 67.16 15.68 -9.35 67.52 17.49 -8.99 64.89 18.58 -9.17 64.34 16.96 -10.02 65.91 15.79 -10.84 65.33 3 0 -7.44-999 ?-999 ?-999 ? O6 UNL C 200s mLEU~C 52 16.75 -7.89 64.72 15.94 -7.85 65.30 18.43 -6.17 64.10 19.24 -5.96 63.19 17.12 -6.85 63.75 16.01 -5.80 63.59 3 0 -5.68-999 ?-999 ?-999 ? O5 UNL C 200s mLYS~C 53 18.65 -5.84 65.38 17.91 -6.09 66.01 21.11 -6.07 65.52 22.15 -5.56 65.08 19.89 -5.18 65.80 19.79 -4.65 67.25 2 0 9.05-999 ?-999 ?-999 ? O6 UNL C 200 mGLY~C 54 20.96 -7.38 65.73 20.07 -7.64 66.10 22.34 -8.32 63.97 23.50 -8.24 63.62 22.00 -8.36 65.45-999.99-999.99-999.99 1 0 8.86-999 ?-999 ?-999 ? O6 UNL C 200 mVAL~C 55 21.32 -8.32 63.10 20.41 -8.39 63.52 22.26 -6.93 61.29 23.17 -6.95 60.47 21.58 -8.23 61.67 20.30 -8.49 60.79 3 0 6.01-999 ?-999 ?-999 ? O6 UNL C 200 mTHR~C 56 21.89 -5.81 61.92 21.18 -5.96 62.61 24.00 -4.44 61.87 24.70 -3.64 61.23 22.49 -4.50 61.61 21.80 -3.31 62.33 2 0 8.27-999 ?-999 ?-999 ? O6 UNL C 200 mTHR~C 57 24.50 -5.28 62.78 23.81 -5.83 63.27 26.71 -5.87 61.79 27.91 -5.62 61.68 25.95 -5.37 63.03 26.31 -6.23 64.25 2 0 11.15-999 ?-999 ?-999 ? O6 UNL C 200 mARG.C 58 26.00 -6.56 60.88 25.04 -6.69 61.13 26.07 -6.32 58.40 26.22 -6.82 57.29 26.55 -7.07 59.63 26.29 -8.58 59.53 2 0 10.01-999 ?-999 ?-999 ? O7 UNL C 200 mVAL^C 59 25.56 -5.11 58.58 25.54 -4.82 59.54 25.96 -3.00 57.39 26.20 -2.33 58.39 25.08 -4.26 57.52 23.63 -3.81 57.79 3 0 9.59-999 ?-999 ?-999 ? O7 UNL C 200 mALA^C 60 26.43 -2.72 56.18 26.26 -3.42 55.49 26.06 -0.55 55.33 25.26 0.02 56.06 27.13 -1.50 55.89 28.30 -1.74 54.90 2 0 12.91-999 ?-999 ?-999 ? O8 UNL C 200 mGLU^C 61 25.90 -0.52 54.03 26.39 -1.27 53.57 23.62 0.07 53.24 23.32 -1.10 53.09 25.09 0.50 53.35 25.59 0.75 51.92 2 0 13.04-999 ?-999 ?-999 ? O8 UNL C 200 mVAL^C 62 22.72 1.05 53.29 23.12 1.94 53.52 20.87 1.74 51.90 21.26 2.91 51.90 21.28 0.82 53.03 20.45 1.05 54.31 3 0 11.08-999 ?-999 ?-999 ? O9 UNL C 200 mASN^C 63 20.08 1.23 50.95 19.89 0.26 51.06 18.06 1.75 49.68 17.71 0.61 49.39 19.55 2.04 49.86 20.30 1.69 48.57 2 0 10.91-999 ?-999 ?-999 ? O1 SO4 C 201 mILE^C 64 17.21 2.77 49.86 17.64 3.63 50.13 15.45 2.91 48.20 15.81 3.97 47.71 15.76 2.60 49.66 14.93 3.52 50.57 3 0 7.50-999 ?-999 ?-999 ? O3 SO4 C 201 mMETC 65 14.76 1.99 47.52 14.49 1.19 48.06 12.99 2.63 45.93 12.75 3.53 45.13 14.42 2.12 46.12 14.68 0.82 45.37 2 0 6.65-999 ?-999 ?-999 ? O3 SO4 C 201 mSER^C 66 12.05 2.05 46.67 12.38 1.32 47.27 9.84 2.00 47.77 10.25 1.05 48.47 10.65 2.49 46.59 9.99 1.99 45.29 2 0 -3.68-999 ?-999 ?-999 ? O3 SO4 C 201s mTHR^C 67 8.72 2.66 48.00 8.62 3.48 47.44 6.35 2.36 48.37 6.11 3.26 47.57 7.73 2.23 48.99 7.83 3.00 50.34 2 0 -3.55-999 ?-999 ?-999 ? O3 SO4 C 201s mTHR^C 68 5.46 1.43 48.70 5.80 0.78 49.38 3.18 1.12 49.27 3.44 0.23 50.08 4.12 1.37 48.13 4.06 0.24 47.11 2 0 6.33-999 ?-999 ?-999 ? O3 SO4 C 201 mVAL^C 69 2.12 1.91 49.36 2.07 2.58 48.62 -0.28 1.77 49.88 -0.66 2.62 49.08 1.13 1.81 50.42 1.24 3.01 51.38 3 0 8.96-999 ?-999 ?-999 ? O3 SO4 C 201 mGLU^C 70 -1.05 0.76 50.31 -0.54 0.06 50.81 -3.05 0.16 51.40 -3.24 -1.05 51.56 -2.50 0.69 50.08 -2.88 -0.18 48.91 2 0 12.50-999 ?-999 ?-999 ? O4 SO4 C 201 mTYR.C 71 -3.27 1.09 52.33 -3.18 2.03 51.99 -4.72 -0.30 53.83 -5.79 -0.10 53.22 -3.62 0.75 53.73 -4.03 2.02 54.53 3 0 14.21-999 ?-999 ?-999 ? O4 SO4 C 201 mPRO.C 72 -4.53 -1.34 54.66 -5.31 -1.97 54.58 -2.22 -2.43 55.07 -1.40 -2.88 55.88 -3.43 -1.64 55.60 -4.14 -2.47 56.68 3 0 16.02-999 ?-999 ?-999 ? O4 SO4 C 201 mARG^C 73 -2.11 -2.62 53.76 -2.86 -2.24 53.21 0.04 -2.30 52.69 -0.29 -1.18 52.29 -0.98 -3.31 53.18 -1.40 -4.19 51.99 2 0 -14.20-999 ?-999 ?-999 ? O3 SO4 C 201s mALA^C 74 1.28 -2.74 52.65 1.40 -3.65 53.05 3.49 -2.84 51.63 3.55 -4.01 51.98 2.37 -1.94 52.09 2.89 -0.94 53.13 2 0 10.68-999 ?-999 ?-999 ? O3 SO4 C 201 mSER^C 75 4.38 -2.28 50.85 4.18 -1.34 50.59 6.67 -2.04 50.15 6.43 -0.84 50.00 5.55 -3.01 50.41 5.23 -3.89 49.17 2 0 9.40-999 ?-999 ?-999 ? O3 SO4 C 201 mGLY^C 76 7.89 -2.54 50.13 7.95 -3.52 50.33 10.19 -2.46 49.22 10.41 -3.61 49.58 9.05 -1.69 49.85-999.99-999.99-999.99 1 0 7.32-999 ?-999 ?-999 ? O3 SO4 C 201 mVAL^C 77 10.86 -1.82 48.26 10.49 -0.91 48.07 13.20 -1.61 48.10 13.20 -0.37 48.05 12.02 -2.38 47.56 11.94 -2.23 46.02 3 0 8.38-999 ?-999 ?-999 ? O3 SO4 C 201 mTRP^C 78 14.18 -2.33 48.60 14.02 -3.32 48.52 16.56 -2.69 49.17 16.44 -3.87 48.80 15.37 -1.76 49.21 15.08 -1.30 50.63 3 0 -8.76-999 ?-999 ?-999 ? O3 UNL C 200s mGLN^C 79 17.72 -2.14 49.51 17.65 -1.18 49.81 19.83 -2.70 50.67 19.83 -1.61 51.27 18.97 -2.88 49.46 19.78 -2.49 48.23 2 0 9.16-999 ?-999 ?-999 ? O9 UNL C 200 mMETC 80 20.56 -3.76 51.03 20.35 -4.59 50.52 22.85 -4.33 51.60 22.77 -5.39 50.97 21.59 -3.69 52.10 21.14 -4.39 53.37 2 0 8.33-999 ?-999 ?-999 ? O8 UNL C 200 mARG^C 81 23.99 -3.65 51.80 23.86 -2.73 52.16 25.76 -4.78 52.85 25.76 -4.09 53.86 25.28 -4.20 51.51 26.30 -3.19 50.96 2 0 10.90-999 ?-999 ?-999 ? O8 UNL C 200 mTHR^C 82 26.16 -6.04 52.83 26.03 -6.51 51.96 28.11 -6.09 54.33 28.79 -5.50 53.45 26.73 -6.67 54.03 26.89 -8.23 53.91 2 0 10.53-999 ?-999 ?-999 ? O7 UNL C 200 mTHR.C 83 28.58 -6.30 55.56 27.96 -6.77 56.18 31.07 -6.57 55.15 32.22 -6.11 55.22 29.94 -5.84 55.92 30.17 -5.88 57.42 2 0 13.40-999 ?-999 ?-999 ? O7 UNL C 200 mLYS.C 84 30.75 -7.68 54.43 29.81 -7.98 54.57 31.62 -7.88 52.07 32.47 -8.23 51.23 31.70 -8.38 53.52 31.46 -9.88 53.54 2 0 15.06-999 ?-999 ?-999 ? O7 UNL C 200 mGLY.C 85 30.63 -7.04 51.77 29.98 -6.90 52.52 29.42 -6.89 49.54 29.31 -6.38 48.43 30.51 -6.40 50.46-999.99-999.99-999.99 1 0 15.17-999 ?-999 ?-999 ? O8 UNL C 200 mTHR.C 86 28.60 -7.84 49.98 28.79 -8.13 50.93 26.30 -7.55 49.19 25.82 -7.28 50.27 27.54 -8.41 49.13 27.18 -9.83 49.58 2 0 12.91-999 ?-999 ?-999 ? O8 UNL C 200 mLEU^C 87 25.76 -7.15 48.03 26.27 -7.43 47.21 23.30 -7.30 47.84 23.14 -8.01 46.81 24.53 -6.38 47.98 24.56 -5.36 46.86 3 0 11.62-999 ?-999 ?-999 ? O8 UNL C 200 mTYR^C 88 22.45 -7.28 48.86 22.77 -6.73 49.64 20.09 -6.95 48.48 20.15 -5.80 48.92 21.17 -7.98 48.85 20.83 -8.66 50.19 3 0 8.61-999 ?-999 ?-999 ? O8 UNL C 200 mTHR^C 89 19.17 -7.36 47.61 19.35 -8.28 47.26 16.79 -7.25 47.78 16.62 -8.45 47.54 18.01 -6.53 47.21 17.88 -6.32 45.68 2 0 9.36-999 ?-999 ?-999 ? O8 UNL C 200 mLEU^C 90 15.98 -6.51 48.54 16.23 -5.55 48.60 13.54 -6.40 48.79 13.55 -5.25 48.33 14.83 -7.06 49.22 14.94 -6.91 50.74 3 0 -7.06-999 ?-999 ?-999 ? O9 UNL C 200s mHIS^C 91 12.47 -7.18 48.90 12.69 -8.12 49.17 10.33 -7.16 49.90 9.90 -8.30 50.05 11.11 -6.76 48.67 10.53 -7.36 47.39 3 0 8.05-999 ?-999 ?-999 ? O3 UNL C 200 mASN^C 92 10.15 -6.20 50.79 10.56 -5.33 50.53 7.93 -6.25 51.85 7.46 -5.26 51.22 9.42 -6.42 52.03 9.86 -5.44 53.12 2 0 -5.90-999 ?-999 ?-999 ? O3 UNL C 200s mPHE^C 93 7.19 -7.18 52.43 7.73 -7.94 52.78 5.45 -6.60 53.95 6.07 -7.06 54.92 5.73 -7.11 52.53 5.06 -8.48 52.28 3 0 8.62-999 ?-999 ?-999 ? O3 UNL C 200 mPHE^C 94 4.53 -5.65 54.08 4.14 -5.36 53.20 2.65 -5.03 55.54 1.91 -4.90 54.57 4.15 -5.10 55.37 4.59 -3.63 55.51 3 0 9.40-999 ?-999 ?-999 ? O3 UNL C 200 mARG^C 95 2.22 -5.09 56.80 2.89 -5.44 57.45 1.05 -3.55 58.15 2.09 -3.47 58.87 0.87 -4.69 57.17 -0.01 -5.80 57.70 2 0 -12.68-999 ?-999 ?-999 ? O3 UNL C 200s mLEU^C 96 0.08 -2.66 58.14 -0.66 -2.91 57.51 -1.19 -1.37 59.79 -2.23 -1.88 59.40 0.06 -1.45 58.94 0.03 -0.27 57.98 3 0 14.26-999 ?-999 ?-999 ? O1 UNL C 200 mASP^C 97 -1.10 -0.70 60.93 -0.17 -0.45 61.18 -2.24 1.03 62.18 -1.34 1.74 61.73 -2.32 -0.41 61.73 -2.57 -1.45 62.82 2 0 17.16-999 ?-999 ?-999 ? O1 UNL C 200 mGLU.C 98 -3.12 1.45 63.07 -3.78 0.75 63.33 -1.85 3.19 64.39 -1.55 4.37 64.59 -3.13 2.83 63.59 -4.38 3.08 64.45 2 0 18.97-999 ?-999 ?-999 ? O4 SO4 C 201 mGLU.C 99 -1.12 2.18 64.86 -1.51 1.28 64.67 1.39 2.27 64.74 2.47 2.42 65.27 0.14 2.37 65.59 0.20 1.39 66.75 2 0 17.49-999 ?-999 ?-999 ? O1 UNL C 200 mGLY^C 100 1.27 2.00 63.44 0.32 1.85 63.15 2.54 0.55 61.94 1.57 -0.01 61.49 2.40 1.94 62.53-999.99-999.99-999.99 1 0 14.46-999 ?-999 ?-999 ? O1 UNL C 200 mILE^C 101 3.74 -0.01 61.99 4.42 0.54 62.47 3.59 -2.43 62.32 3.94 -2.43 63.51 4.04 -1.32 61.38 5.57 -1.46 61.01 3 0 11.09-999 ?-999 ?-999 ? O1 UNL C 200 mVAL^C 102 2.77 -3.34 61.79 2.56 -3.16 60.83 2.67 -5.87 61.97 2.56 -6.89 62.68 2.25 -4.50 62.54 0.74 -4.37 62.70 3 0 12.00-999 ?-999 ?-999 ? O1 UNL C 200 mTYR^C 103 3.19 -5.90 60.76 3.22 -5.01 60.31 4.77 -6.81 59.19 4.68 -5.79 58.46 3.66 -7.15 60.14 2.55 -7.86 59.38 3 0 9.85-999 ?-999 ?-999 ? O1 UNL C 200 mVAL^C 104 5.84 -7.61 59.25 5.80 -8.30 59.97 7.33 -8.85 57.83 7.50 -9.78 58.63 6.96 -7.48 58.35 8.20 -6.87 59.01 3 0 6.45-999 ?-999 ?-999 ? O1 UNL C 200 mTRP^C 105 7.47 -8.96 56.51 7.24 -8.13 56.00 8.94 -9.88 54.76 8.54 -9.48 53.67 7.92 -10.19 55.86 6.68 -10.90 55.33 3 0 6.69-999 ?-999 ?-999 ? O3 UNL C 200 mPRO^C 106 10.25 -10.03 55.06 10.49 -10.32 55.98 11.38 -10.94 53.01 11.52 -12.09 53.44 11.20 -9.78 53.98 12.51 -9.52 54.72 3 0 -4.70-999 ?-999 ?-999 ? O3 UNL C 200s mMETC 107 11.41 -10.60 51.73 11.21 -9.63 51.57 12.88 -10.90 49.85 13.21 -9.72 50.02 11.71 -11.49 50.66 10.46 -11.78 49.85 2 0 7.52-999 ?-999 ?-999 ? O9 UNL C 200 mPHE^C 108 13.48 -11.71 48.98 12.99 -12.56 48.82 14.82 -11.53 46.85 14.30 -12.51 46.30 14.75 -11.36 48.33 15.82 -12.31 48.87 3 0 8.34-999 ?-999 ?-999 ? O8 UNL C 200 mASP~C 109 15.52 -10.61 46.19 15.77 -9.79 46.71 16.75 -12.10 44.83 17.65 -12.19 45.68 15.87 -10.84 44.79 16.72 -9.70 44.24 2 0 11.48-999 ?-999 ?-999 ? O8 UNL C 200 mPRO~C 110 16.52 -13.06 43.92 15.83 -12.84 43.23 18.71 -14.34 43.50 19.39 -15.28 43.88 17.26 -14.31 43.96 16.42 -15.23 43.06 3 0 13.23-999 ?-999 ?-999 ? O8 UNL C 200 mLYS~C 111 19.17 -13.33 42.74 18.52 -12.58 42.63 21.64 -13.50 43.15 22.42 -14.46 43.05 20.51 -13.35 42.13 20.74 -12.15 41.21 2 0 15.10-999 ?-999 ?-999 ? O8 UNL C 200 mALA~C 112 21.67 -12.61 44.15 20.95 -11.92 44.10 22.59 -13.93 46.06 23.63 -14.43 46.50 22.69 -12.67 45.20 22.67 -11.44 46.08 2 0 12.96-999 ?-999 ?-999 ? O8 UNL C 200 mVAL~C 113 21.38 -14.42 46.27 20.65 -13.89 45.84 21.68 -16.85 46.30 22.45 -17.63 46.85 21.14 -15.64 47.08 19.65 -15.85 47.44 3 0 12.01-999 ?-999 ?-999 ? O8 UNL C 200 mMETC 114 21.30 -16.98 45.02 20.65 -16.27 44.74 23.29 -18.06 43.91 23.88 -19.13 43.77 21.79 -18.05 44.13 21.11 -17.96 42.76 2 0 15.81-999 ?-999 ?-999 ? O8 UNL C 200 mGLU~C 115 23.91 -16.89 43.84 23.30 -16.10 43.91 26.14 -17.48 44.84 27.16 -18.11 44.61 25.38 -16.79 43.69 25.85 -15.33 43.64 2 0 17.00-999 ?-999 ?-999 ? O8 UNL C 200 mASN~C 116 25.64 -17.33 46.06 24.77 -16.84 46.09 25.32 -18.08 48.39 25.22 -17.27 49.32 26.33 -17.84 47.25 27.44 -16.84 47.62 2 0 15.74-999 ?-999 ?-999 ? O8 UNL C 200 mPRO~C 117 24.57 -19.20 48.33 24.79 -19.79 47.56 23.95 -19.62 50.78 23.19 -19.21 51.66 23.52 -19.53 49.32 23.01 -20.89 48.84 3 0 14.14-999 ?-999 ?-999 ? O7 UNL C 200 mASP~C 118 25.13 -20.19 51.03 25.60 -20.52 50.21 25.88 -18.92 53.02 25.55 -18.70 54.18 25.67 -20.31 52.40 27.01 -21.08 52.44 2 0 14.43-999 ?-999 ?-999 ? O7 UNL C 200 mALA~C 119 26.39 -17.99 52.21 26.63 -18.32 51.30 25.33 -15.95 53.22 25.42 -15.24 54.22 26.59 -16.60 52.65 27.15 -15.75 51.52 2 0 12.54-999 ?-999 ?-999 ? O7 UNL C 200 mLEU~C 120 24.16 -16.20 52.62 24.21 -16.81 51.82 22.62 -16.08 54.53 22.39 -15.26 55.40 22.91 -15.61 53.11 21.71 -15.91 52.22 3 0 9.22-999 ?-999 ?-999 ? O7 UNL C 200 mILE~C 121 22.63 -17.40 54.74 22.81 -17.96 53.94 23.44 -17.44 57.09 23.09 -17.06 58.21 22.37 -17.93 56.09 22.21 -19.49 56.13 3 0 9.79-999 ?-999 ?-999 ? O7 UNL C 200 mGLN~C 122 24.70 -17.39 56.66 24.84 -17.73 55.73 25.51 -15.37 57.93 25.71 -14.99 59.08 25.77 -16.85 57.55 27.15 -17.03 56.91 2 0 11.17-999 ?-999 ?-999 ? O7 UNL C 200 mTRP~C 123 25.06 -14.56 56.97 24.98 -14.98 56.07 23.45 -13.04 58.11 23.38 -12.19 58.97 24.73 -13.16 57.26 24.58 -12.34 55.95 3 0 8.29-999 ?-999 ?-999 ? O7 UNL C 200 mLEU~C 124 22.44 -13.84 57.83 22.60 -14.44 57.04 21.42 -14.23 60.11 21.02 -13.51 61.04 21.20 -13.81 58.64 20.13 -14.71 58.00 3 0 -5.90-999 ?-999 ?-999 ? O7 UNL C 200s mTHR~C 125 22.07 -15.38 60.30 22.39 -15.81 59.45 23.51 -15.39 62.35 23.51 -15.32 63.57 22.30 -15.96 61.63 22.49 -17.50 61.55 2 0 9.17-999 ?-999 ?-999 ? O7 UNL C 200 mGLY~C 126 24.55 -15.01 61.59 24.36 -15.04 60.61 26.74 -15.77 62.52 27.87 -15.56 62.94 25.83 -14.59 62.16-999.99-999.99-999.99 1 0 11.06-999 ?-999 ?-999 ? O7 UNL C 200 mLYS.C 127 26.29 -17.01 62.28 25.39 -17.04 61.85 27.95 -18.47 61.44 27.50 -18.54 60.31 27.02 -18.21 62.61 26.06 -19.39 62.84 2 0 14.05-999 ?-999 ?-999 ? O7 UNL C 200 mASP.C 128 29.24 -18.56 61.72 29.43 -18.50 62.71 30.41 -17.54 59.76 30.86 -17.70 58.64 30.29 -18.74 60.73 30.15 -20.07 59.96 2 0 16.28-999 ?-999 ?-999 ? O7 UNL C 200 mTYR.C 129 30.05 -16.35 60.23 29.71 -16.37 61.17 31.54 -14.57 59.67 31.99 -14.37 60.81 30.15 -15.13 59.44 29.12 -14.11 59.89 3 0 14.21-999 ?-999 ?-999 ? O7 UNL C 200 mALA~D 2 -2.32 -10.86 85.86 -2.05 -11.79 86.09 -1.83 -8.50 86.31 -1.03 -7.77 85.71 -2.72 -9.46 85.52 -4.22 -9.21 85.82 2 0 22.68-999 ?-999 ?-999 ? O3 UNL D 200 mTHR~D 3 -1.94 -8.54 87.64 -2.63 -9.17 87.97 0.41 -8.04 88.36 1.23 -7.12 88.20 -1.07 -7.70 88.51 -1.50 -7.78 89.96 2 0 20.45-999 ?-999 ?-999 ? O3 UNL D 200 mGLU~D 4 0.75 -9.33 88.32 -0.01 -9.97 88.44 2.70 -9.22 86.78 3.84 -8.79 86.75 2.14 -9.74 88.10 2.37 -11.25 88.24 2 0 19.92-999 ?-999 ?-999 ? O3 UNL D 200 mLYS~D 5 1.88 -9.25 85.71 1.01 -9.71 85.89 2.79 -7.27 84.57 3.82 -6.95 83.99 2.22 -8.68 84.39 0.97 -8.63 83.48 2 0 18.93-999 ?-999 ?-999 ? O3 UNL D 200 mTYR~D 6 2.17 -6.46 85.43 1.38 -6.88 85.88 3.90 -4.96 86.50 4.76 -4.14 86.19 2.62 -5.07 85.67 1.45 -4.21 86.16 3 0 15.82-999 ?-999 ?-999 ? O3 UNL D 200 mHIS~D 7 4.07 -5.82 87.51 3.27 -6.40 87.69 6.48 -6.22 87.32 7.54 -5.59 87.41 5.33 -5.88 88.26 5.28 -6.90 89.39 3 0 15.02-999 ?-999 ?-999 ? O3 UNL D 200 mGLU~D 8 6.24 -7.18 86.41 5.33 -7.58 86.46 7.59 -6.46 84.46 8.75 -6.30 84.11 7.25 -7.59 85.42 6.77 -8.81 84.63 2 0 15.46-999 ?-999 ?-999 ? O3 UNL D 200 mILE~D 9 6.59 -5.71 84.01 5.69 -5.99 84.35 7.73 -3.53 83.74 8.68 -3.04 83.12 6.83 -4.58 83.08 5.49 -4.00 82.55 3 0 13.04-999 ?-999 ?-999 ? O1 UNL D 200 mLEU~D 10 7.45 -3.21 85.01 6.65 -3.69 85.37 9.69 -2.73 85.91 10.64 -1.95 85.75 8.26 -2.25 85.78 7.66 -1.98 87.17 3 0 10.20-999 ?-999 ?-999 ? O3 UNL D 200 mLYS~D 11 9.86 -4.02 86.19 9.02 -4.56 86.27 11.99 -4.47 85.05 13.14 -4.09 85.08 11.19 -4.58 86.36 11.16 -6.00 86.92 2 0 11.42-999 ?-999 ?-999 ? O3 UNL D 200 mLYS~D 12 11.35 -4.78 83.94 10.40 -5.07 84.08 12.35 -3.25 82.26 13.38 -3.05 81.59 11.98 -4.68 82.63 11.11 -5.38 81.58 2 0 11.69-999 ?-999 ?-999 ? O1 UNL D 200 mTYR~D 13 11.53 -2.29 82.69 10.71 -2.63 83.14 13.15 -0.53 83.24 14.07 0.03 82.65 11.82 -0.86 82.50 10.66 0.01 82.99 3 0 -7.95-999 ?-999 ?-999 ? O1 UNL D 200s mPHE~D 14 13.24 -0.91 84.50 12.44 -1.41 84.84 15.67 -1.30 84.76 16.70 -0.66 84.66 14.43 -0.61 85.30 14.23 -0.94 86.77 3 0 7.37-999 ?-999 ?-999 ? O3 UNL D 200 mLEU~D 15 15.56 -2.57 84.38 14.63 -2.93 84.48 17.22 -2.89 82.52 18.40 -3.15 82.20 16.70 -3.35 83.87 16.39 -4.83 83.86 3 0 10.75-999 ?-999 ?-999 ? O3 UNL D 200 mSER~D 16 16.38 -2.17 81.77 15.46 -2.09 82.15 17.92 -0.52 80.65 18.72 -0.32 79.74 16.80 -1.56 80.48 15.60 -0.93 79.80 2 0 9.86-999 ?-999 ?-999 ? O1 UNL D 200 mPHE~D 17 18.01 0.10 81.82 17.29 -0.13 82.47 20.47 0.37 82.29 21.48 1.05 82.17 19.10 1.05 82.10 18.75 1.99 83.24 3 0 -8.51-999 ?-999 ?-999 ? O5 UNL D 200s mGLU~D 18 20.50 -0.94 82.58 19.60 -1.34 82.75 22.20 -2.13 81.24 23.38 -2.07 80.90 21.76 -1.72 82.64 21.59 -3.07 83.33 2 0 12.15-999 ?-999 ?-999 ? O5 UNL D 200 mTHR~D 19 21.24 -2.66 80.49 20.34 -2.60 80.92 21.46 -2.26 78.05 22.16 -2.46 77.07 21.45 -3.27 79.17 20.33 -4.32 78.86 2 0 13.99-999 ?-999 ?-999 ? O5 UNL D 200 mGLY~D 20 20.68 -1.18 78.19 20.25 -1.13 79.09 19.47 -0.61 76.07 19.28 0.12 75.09 20.49 -0.19 77.14-999.99-999.99-999.99 1 0 11.96-999 ?-999 ?-999 ? O5 UNL D 200 mASP~D 21 18.80 -1.76 76.27 19.03 -2.23 77.12 16.42 -2.10 75.86 15.99 -2.93 76.65 17.82 -2.26 75.30 18.07 -3.74 74.93 2 0 13.40-999 ?-999 ?-999 ? O1 UNL D 200 mPHE~D 22 15.72 -1.06 75.43 16.24 -0.47 74.81 13.26 -1.58 75.02 12.07 -1.44 75.31 14.33 -0.80 75.81 14.05 0.72 75.81 3 0 11.17-999 ?-999 ?-999 ? O1 UNL D 200 mSER~D 23 13.68 -2.40 74.04 14.67 -2.37 73.88 11.97 -4.28 74.13 10.89 -4.71 73.75 12.75 -3.26 73.28 13.47 -3.98 72.15 2 0 14.62-999 ?-999 ?-999 ? O1 UNL D 200 mGLN~D 24 12.53 -4.63 75.29 13.41 -4.20 75.47 10.77 -4.97 77.04 10.04 -5.73 77.67 11.89 -5.57 76.20 12.94 -6.18 77.15 2 0 14.64-999 ?-999 ?-999 ? O1 UNL D 200 mVAL~D 25 10.62 -3.63 77.03 11.27 -3.16 76.44 8.31 -2.80 77.01 8.35 -2.39 75.87 9.60 -2.94 77.81 10.10 -1.52 78.25 3 0 11.99-999 ?-999 ?-999 ? O1 UNL D 200 mGLN.D 26 7.17 -3.15 77.61 7.27 -3.60 78.50 5.51 -1.41 77.25 5.23 -1.02 78.39 5.87 -2.88 77.00 4.77 -3.79 77.55 2 0 13.86-999 ?-999 ?-999 ? O1 UNL D 200 mPHE^D 27 5.59 -0.59 76.21 5.94 -1.04 75.39 3.94 1.01 75.43 3.79 0.42 74.37 5.21 0.82 76.26 6.29 1.73 75.64 3 0 12.40-999 ?-999 ?-999 ? O1 UNL D 200 mSER^D 28 3.05 1.86 75.94 3.29 2.19 76.85 2.19 3.24 74.11 3.14 4.03 74.23 1.85 2.28 75.24 0.93 3.04 76.20 2 0 14.76-999 ?-999 ?-999 ? O1 UNL D 200 mCYH^D 29 1.36 3.25 73.08 0.65 2.54 73.12 1.27 5.65 72.47 1.75 6.58 71.82 1.48 4.20 71.99 0.51 3.87 70.85 2 0 16.68-999 ?-999 ?-999 ? O1 UNL D 200 mASN^D 30 0.60 5.84 73.61 0.28 4.98 74.03 1.34 7.54 75.32 1.06 8.43 76.10 0.35 7.15 74.21 -1.08 7.19 74.75 2 0 15.84-999 ?-999 ?-999 ? O1 UNL D 200 mLEU^D 31 2.50 6.89 75.34 2.61 6.23 74.59 3.89 8.61 76.49 4.09 9.32 75.49 3.53 7.13 76.35 4.81 6.35 75.99 3 0 12.01-999 ?-999 ?-999 ? O1 UNL D 200 mGLU^D 32 3.94 9.07 77.74 3.57 8.44 78.42 5.46 10.22 79.24 5.29 9.36 80.07 4.49 10.38 78.08 3.42 11.41 78.42 2 0 10.79-999 ?-999 ?-999 ? O1 UNL D 200 mPHE^D 33 6.49 11.06 79.25 6.47 11.73 78.51 7.77 12.46 80.78 8.02 13.37 79.96 7.53 11.03 80.26 8.77 10.46 79.60 3 0 -7.68-999 ?-999 ?-999 ? O1 UNL D 200s mLEU.D 34 7.70 12.63 82.11 7.45 11.80 82.61 9.43 13.95 83.10 9.87 13.34 84.07 7.95 13.93 82.75 7.05 14.16 83.98 3 0 8.69-999 ?-999 ?-999 ? O1 UNL D 200 mSER.D 35 10.20 14.64 82.26 9.69 15.08 81.52 12.05 15.72 83.47 11.45 16.77 83.57 11.63 14.75 82.39 12.23 15.24 81.06 2 0 7.14-999 ?-999 ?-999 ? O6 UNL D 200 mPRO.D 36 13.11 15.40 84.24 13.46 14.48 84.12 14.24 17.64 84.52 14.34 18.65 85.18 13.67 16.39 85.17 14.83 15.63 85.82 3 0 7.22-999 ?-999 ?-999 ? O7 UNL D 200 mILE.D 37 14.62 17.55 83.24 14.45 16.65 82.84 14.28 19.46 81.55 14.77 20.24 80.72 15.24 18.66 82.49 16.56 18.17 81.75 3 0 9.09-999 ?-999 ?-999 ? O7 UNL D 200 mSER.D 38 12.97 19.26 81.66 12.73 18.57 82.35 10.57 20.03 81.50 10.13 19.07 82.11 11.97 19.97 80.84 11.84 19.33 79.46 2 0 11.66-999 ?-999 ?-999 ? O6 UNL D 200 mGLY.D 39 9.90 21.18 81.35 10.42 21.89 80.87 7.53 20.62 80.98 6.49 20.19 81.49 8.55 21.37 81.83-999.99-999.99-999.99 1 0 14.31-999 ?-999 ?-999 ? O6 UNL D 200 mASN.D 40 7.82 20.48 79.68 8.67 20.92 79.40 7.35 18.28 78.72 8.53 17.96 78.58 6.96 19.75 78.75 7.06 20.31 77.33 2 0 14.67-999 ?-999 ?-999 ? O6 UNL D 200 mTHR.D 41 6.36 17.41 78.82 5.45 17.81 78.94 7.11 15.56 77.40 6.78 16.20 76.40 6.59 15.98 78.77 5.29 15.17 79.00 2 0 12.17-999 ?-999 ?-999 ? O1 UNL D 200 mLEU^D 42 7.93 14.52 77.39 8.21 14.21 78.30 7.25 12.97 75.76 6.70 12.28 76.60 8.41 13.88 76.17 9.68 13.07 76.41 3 0 11.29-999 ?-999 ?-999 ? O1 UNL D 200 mLYS^D 43 6.89 12.98 74.48 7.52 13.48 73.89 5.99 11.24 72.99 6.55 11.54 71.95 5.68 12.30 74.01 4.72 13.34 73.45 2 0 13.32-999 ?-999 ?-999 ? O1 UNL D 200 mGLY~D 44 5.61 10.00 73.30 5.17 9.94 74.19 7.15 8.18 72.61 8.10 8.81 73.07 5.80 8.85 72.44-999.99-999.99-999.99 1 0 13.56-999 ?-999 ?-999 ? O1 UNL D 200 mTHR~D 45 7.24 6.91 72.24 6.37 6.51 71.93 9.62 6.84 71.44 10.79 6.77 71.80 8.51 6.16 72.28 8.36 4.69 71.82 2 0 12.36-999 ?-999 ?-999 ? O1 UNL D 200 mGLU~D 46 9.23 7.50 70.34 8.25 7.45 70.17 10.93 9.38 70.18 12.03 9.69 69.76 10.19 8.22 69.49 9.57 8.70 68.17 2 0 14.62-999 ?-999 ?-999 ? O1 UNL D 200 mGLU~D 47 10.32 10.02 71.18 9.38 9.70 71.35 11.60 10.54 73.25 12.73 10.89 73.60 10.98 11.08 71.97 10.00 12.19 72.35 2 0 12.52-999 ?-999 ?-999 ? O5 UNL D 200 mVAL~D 48 10.87 9.65 73.93 10.02 9.40 73.46 12.48 8.18 75.11 13.46 8.39 75.83 11.27 9.11 75.22 10.07 8.43 75.92 3 0 9.00-999 ?-999 ?-999 ? O1 UNL D 200 mILE~D 49 12.44 7.19 74.21 11.63 7.20 73.62 14.91 6.74 73.83 15.86 6.37 74.54 13.52 6.18 74.13 13.16 4.94 73.25 3 0 9.69-999 ?-999 ?-999 ? O1 UNL D 200 mPRO~D 50 15.05 7.64 72.83 14.24 7.83 72.27 16.87 9.02 73.87 18.06 8.99 74.14 16.36 8.25 72.64 16.14 9.19 71.46 3 0 10.82-999 ?-999 ?-999 ? O6 UNL D 200 mPHE~D 51 15.96 9.64 74.64 15.02 9.59 74.30 16.88 9.30 76.90 17.98 9.45 77.42 16.35 10.32 75.88 15.21 11.15 76.48 3 0 7.55-999 ?-999 ?-999 ? O6 UNL D 200 mLEU~D 52 16.11 8.22 77.12 15.27 8.20 76.58 17.79 6.47 77.65 18.67 6.30 78.50 16.50 7.17 78.06 15.34 6.18 78.29 3 0 -5.69-999 ?-999 ?-999 ? O5 UNL D 200s mLYS~D 53 17.92 6.11 76.37 17.10 6.28 75.81 20.38 6.41 76.14 21.46 5.93 76.53 19.16 5.50 75.85 19.03 5.16 74.35 2 0 8.98-999 ?-999 ?-999 ? O6 UNL D 200 mGLY~D 54 20.20 7.73 75.98 19.29 7.97 75.66 21.67 8.66 77.72 22.85 8.64 78.04 21.26 8.71 76.25-999.99-999.99-999.99 1 0 8.71-999 ?-999 ?-999 ? O6 UNL D 200 mVAL~D 55 20.70 8.62 78.63 19.77 8.67 78.25 21.74 7.19 80.38 22.73 7.18 81.11 21.03 8.52 80.07 19.79 8.74 80.96 3 0 5.83-999 ?-999 ?-999 ? O6 UNL D 200 mTHR~D 56 21.28 6.10 79.75 20.52 6.28 79.13 23.35 4.68 79.65 24.08 3.89 80.26 21.84 4.76 79.96 21.02 3.72 79.14 2 0 8.02-999 ?-999 ?-999 ? O6 UNL D 200 mTHR~D 57 23.82 5.50 78.70 23.11 6.05 78.25 26.11 6.07 79.55 27.33 5.87 79.55 25.27 5.58 78.36 25.61 6.52 77.15 2 0 10.97-999 ?-999 ?-999 ? O6 UNL D 200 mARG.D 58 25.47 6.73 80.52 24.49 6.86 80.32 25.59 6.49 83.02 25.74 7.01 84.14 26.07 7.23 81.74 25.82 8.72 81.83 2 0 9.97-999 ?-999 ?-999 ? O7 UNL D 200 mVAL^D 59 25.05 5.28 82.86 24.94 5.01 81.90 25.63 3.20 84.02 25.87 2.55 83.00 24.66 4.41 83.97 23.17 3.95 83.81 3 0 9.56-999 ?-999 ?-999 ? O7 UNL D 200 mALA^D 60 26.16 2.91 85.21 25.86 3.55 85.92 26.42 0.57 86.09 26.89 -0.56 85.88 27.08 1.80 85.47 28.22 2.27 86.41 2 0 13.08-999 ?-999 ?-999 ? O7 UNL D 200 mGLU^D 61 25.37 0.78 86.88 25.08 1.74 86.91 23.30 0.14 88.00 23.03 1.34 88.15 24.70 -0.28 87.62 25.55 -0.47 88.87 2 0 13.02-999 ?-999 ?-999 ? O8 UNL D 200 mVAL^D 62 22.40 -0.84 88.13 22.79 -1.74 87.94 20.68 -1.61 89.64 21.16 -2.75 89.61 21.00 -0.63 88.52 20.05 -0.85 87.33 3 0 10.97-999 ?-999 ?-999 ? O3 UNL D 200 mASN^D 63 19.90 -1.15 90.61 19.66 -0.19 90.50 17.94 -1.71 91.91 17.57 -0.56 92.09 19.42 -1.98 91.72 20.15 -1.63 93.00 2 0 12.14-999 ?-999 ?-999 ? O3 UNL D 200 mILE^D 64 17.10 -2.74 91.87 17.55 -3.61 91.69 15.36 -2.94 93.54 15.70 -4.03 93.99 15.65 -2.58 92.08 14.83 -3.49 91.16 3 0 11.42-999 ?-999 ?-999 ? O3 UNL D 200 mMETD 65 14.69 -2.04 94.26 14.42 -1.22 93.74 12.98 -2.71 95.94 12.80 -3.61 96.74 14.39 -2.23 95.67 14.74 -0.98 96.45 2 0 13.32-999 ?-999 ?-999 ? O3 UNL D 200 mSER^D 66 11.99 -2.16 95.24 12.31 -1.46 94.60 9.73 -2.04 94.26 10.11 -1.09 93.56 10.59 -2.55 95.42 10.00 -2.09 96.77 2 0 13.57-999 ?-999 ?-999 ? O3 UNL D 200 mTHR^D 67 8.61 -2.72 94.03 8.52 -3.54 94.61 6.23 -2.42 93.67 5.99 -3.32 94.49 7.59 -2.32 93.03 7.64 -3.19 91.72 2 0 12.83-999 ?-999 ?-999 ? O3 UNL D 200 mTHR^D 68 5.35 -1.52 93.29 5.69 -0.93 92.57 3.03 -1.14 92.74 3.26 -0.23 91.93 4.00 -1.39 93.88 3.96 -0.24 94.90 2 0 14.67-999 ?-999 ?-999 ? O3 UNL D 200 mVAL^D 69 1.95 -1.92 92.67 1.91 -2.61 93.38 -0.46 -1.74 92.18 -0.83 -2.60 92.96 0.94 -1.75 91.61 1.09 -2.89 90.53 3 0 15.99-999 ?-999 ?-999 ? O3 UNL D 200 mGLU^D 70 -1.23 -0.70 91.82 -0.71 0.04 91.38 -3.20 -0.09 90.73 -3.32 1.13 90.58 -2.68 -0.66 92.04 -3.03 0.21 93.23 2 0 18.60-999 ?-999 ?-999 ? O3 UNL D 200 mTYR.D 71 -3.47 -0.97 89.78 -3.41 -1.92 90.10 -4.89 0.50 88.36 -5.89 0.40 89.07 -3.81 -0.60 88.41 -4.25 -1.83 87.60 3 0 18.72-999 ?-999 ?-999 ? O3 UNL D 200 mPRO.D 72 -4.72 1.51 87.50 -5.50 2.13 87.60 -2.42 2.53 87.05 -1.63 2.98 86.24 -3.66 1.81 86.52 -4.39 2.69 85.50 3 0 17.60-999 ?-999 ?-999 ? O3 UNL D 200 mARG^D 73 -2.23 2.62 88.36 -2.93 2.16 88.92 -0.04 2.34 89.36 -0.33 1.20 89.71 -1.08 3.33 88.92 -1.50 4.14 90.15 2 0 15.04-999 ?-999 ?-999 ? O3 UNL D 200 mALA^D 74 1.20 2.79 89.34 1.31 3.69 88.92 3.41 2.84 90.34 3.48 4.04 90.03 2.28 1.98 89.89 2.76 0.92 88.85 2 0 12.60-999 ?-999 ?-999 ? O3 UNL D 200 mSER^D 75 4.29 2.25 91.13 4.06 1.31 91.37 6.57 1.94 91.88 6.31 0.76 92.09 5.48 2.93 91.59 5.16 3.82 92.81 2 0 10.37-999 ?-999 ?-999 ? O3 UNL D 200 mGLY^D 76 7.82 2.40 91.86 7.89 3.37 91.60 10.10 2.34 92.79 10.33 3.50 92.38 8.95 1.56 92.19-999.99-999.99-999.99 1 0 9.22-999 ?-999 ?-999 ? O3 UNL D 200 mVAL^D 77 10.79 1.71 93.75 10.41 0.82 93.99 13.17 1.50 93.81 13.20 0.25 93.82 11.99 2.24 94.40 12.01 2.10 95.94 3 0 9.74-999 ?-999 ?-999 ? O3 UNL D 200 mTRP^D 78 14.10 2.26 93.25 13.92 3.24 93.33 16.45 2.63 92.65 16.30 3.77 93.10 15.29 1.68 92.60 14.97 1.29 91.16 3 0 -8.66-999 ?-999 ?-999 ? O3 UNL D 200s mGLN^D 79 17.61 2.14 92.26 17.57 1.18 91.98 19.56 2.81 90.94 19.48 1.75 90.29 18.82 2.95 92.23 19.77 2.53 93.39 2 0 9.23-999 ?-999 ?-999 ? O9 UNL D 200 mMETD 80 20.27 3.87 90.58 20.12 4.66 91.17 22.50 4.44 89.87 22.51 5.50 90.51 21.18 3.86 89.42 20.64 4.65 88.22 2 0 8.29-999 ?-999 ?-999 ? O8 UNL D 200 mARG^D 81 23.59 3.73 89.57 23.40 2.83 89.17 25.44 4.83 88.50 25.42 4.16 87.46 24.95 4.23 89.81 25.90 3.14 90.28 2 0 10.86-999 ?-999 ?-999 ? O8 UNL D 200 mTHR^D 82 25.84 6.09 88.51 25.78 6.52 89.41 27.71 6.19 86.92 28.40 5.58 87.75 26.33 6.75 87.31 26.45 8.32 87.44 2 0 10.34-999 ?-999 ?-999 ? O7 UNL D 200 mTHR.D 83 28.14 6.43 85.69 27.48 6.92 85.12 30.63 6.76 85.97 31.79 6.36 85.86 29.49 6.01 85.25 29.65 6.07 83.75 2 0 13.21-999 ?-999 ?-999 ? O7 UNL D 200 mLYS.D 84 30.31 7.85 86.66 29.37 8.17 86.52 31.19 8.03 89.02 32.02 8.44 89.82 31.26 8.52 87.55 31.10 10.02 87.46 2 0 14.74-999 ?-999 ?-999 ? O7 UNL D 200 mGLY.D 85 30.23 7.18 89.37 29.57 7.00 88.64 29.08 7.11 91.65 28.95 6.61 92.78 30.14 6.56 90.70-999.99-999.99-999.99 1 0 14.89-999 ?-999 ?-999 ? O8 UNL D 200 mTHR.D 86 28.32 8.11 91.23 28.54 8.42 90.30 26.10 7.71 92.17 25.66 7.25 91.11 27.25 8.68 92.11 26.70 10.01 91.59 2 0 12.59-999 ?-999 ?-999 ? O8 UNL D 200 mLEU^D 87 25.61 7.38 93.38 26.05 7.81 94.16 23.22 7.24 93.74 23.05 7.83 94.80 24.50 6.44 93.50 24.74 5.42 94.64 3 0 11.60-999 ?-999 ?-999 ? O8 UNL D 200 mTYR^D 88 22.34 7.28 92.76 22.63 6.82 91.92 20.02 6.90 93.33 20.11 5.75 92.87 21.04 7.94 92.94 20.59 8.64 91.66 3 0 8.67-999 ?-999 ?-999 ? O8 UNL D 200 mTHR^D 89 19.09 7.29 94.22 19.26 8.20 94.60 16.73 7.20 94.09 16.57 8.41 94.35 17.95 6.48 94.60 17.86 6.22 96.10 2 0 9.37-999 ?-999 ?-999 ? O9 UNL D 200 mLEU^D 90 15.90 6.46 93.36 16.15 5.49 93.29 13.43 6.38 93.16 13.42 5.23 93.63 14.74 7.02 92.71 14.87 6.87 91.21 3 0 -7.06-999 ?-999 ?-999 ? O9 UNL D 200s mHIS^D 91 12.35 7.15 93.03 12.55 8.08 92.72 10.17 7.13 92.12 9.77 8.27 92.03 11.00 6.68 93.31 10.47 7.24 94.64 3 0 7.84-999 ?-999 ?-999 ? O3 UNL D 200 mASN^D 92 10.01 6.23 91.16 10.45 5.35 91.36 7.78 6.31 90.14 7.35 5.32 90.75 9.25 6.49 89.95 9.65 5.55 88.80 2 0 -5.75-999 ?-999 ?-999 ? O3 UNL D 200s mPHE^D 93 7.01 7.24 89.58 7.54 8.02 89.22 5.29 6.71 88.04 5.87 7.24 87.08 5.57 7.16 89.48 4.90 8.51 89.76 3 0 8.52-999 ?-999 ?-999 ? O3 UNL D 200 mPHE^D 94 4.40 5.73 87.90 4.05 5.37 88.77 2.44 5.19 86.52 1.74 4.95 87.51 3.96 5.22 86.62 4.39 3.77 86.39 3 0 9.43-999 ?-999 ?-999 ? O3 UNL D 200 mARG^D 95 1.94 5.41 85.31 2.59 5.84 84.68 0.72 3.93 83.92 1.66 3.93 83.09 0.58 5.05 84.95 -0.23 6.18 84.37 2 0 12.58-999 ?-999 ?-999 ? O1 UNL D 200 mLEU^D 96 -0.26 3.04 83.93 -0.97 3.25 84.59 -1.60 1.85 82.25 -2.60 2.48 82.61 -0.31 1.87 83.07 -0.24 0.61 83.93 3 0 14.22-999 ?-999 ?-999 ? O1 UNL D 200 mASP^D 97 -1.56 1.18 81.12 -0.65 0.82 80.88 -2.71 -0.43 79.77 -1.85 -1.21 80.18 -2.76 0.99 80.32 -2.98 2.12 79.29 2 0 17.16-999 ?-999 ?-999 ? O1 UNL D 200 mGLU.D 98 -3.59 -0.75 78.85 -4.19 0.00 78.59 -2.35 -2.51 77.51 -2.08 -3.69 77.38 -3.63 -2.10 78.28 -4.87 -2.27 77.40 2 0 19.67-999 ?-999 ?-999 ? O1 UNL D 200 mGLU.D 99 -1.59 -1.52 77.03 -1.96 -0.61 77.20 0.93 -1.68 77.19 2.02 -1.95 76.69 -0.33 -1.75 76.32 -0.21 -0.79 75.14 2 0 17.53-999 ?-999 ?-999 ? O1 UNL D 200 mGLY^D 100 0.79 -1.37 78.49 -0.14 -1.14 78.77 2.09 0.00 80.06 1.12 0.57 80.54 1.91 -1.36 79.42-999.99-999.99-999.99 1 0 14.47-999 ?-999 ?-999 ? O1 UNL D 200 mILE^D 101 3.32 0.52 80.03 4.00 -0.07 79.59 3.18 2.94 79.69 3.57 2.97 78.55 3.64 1.82 80.60 5.18 1.95 80.87 3 0 11.09-999 ?-999 ?-999 ? O1 UNL D 200 mVAL^D 102 2.33 3.83 80.21 2.06 3.62 81.14 2.31 6.34 80.09 2.23 7.38 79.44 1.85 5.01 79.47 0.31 4.95 79.27 3 0 12.07-999 ?-999 ?-999 ? O1 UNL D 200 mTYR^D 103 2.81 6.33 81.33 2.78 5.44 81.79 4.47 7.16 82.91 4.35 6.15 83.65 3.34 7.53 81.96 2.27 8.30 82.72 3 0 9.81-999 ?-999 ?-999 ? O1 UNL D 200 mVAL^D 104 5.55 7.94 82.86 5.50 8.65 82.16 7.12 9.12 84.28 7.25 10.09 83.53 6.71 7.76 83.73 7.93 7.14 83.06 3 0 6.32-999 ?-999 ?-999 ? O1 UNL D 200 mTRP^D 105 7.27 9.19 85.60 7.06 8.33 86.06 8.70 10.07 87.38 8.33 9.63 88.47 7.70 10.41 86.30 6.48 11.13 86.84 3 0 6.73-999 ?-999 ?-999 ? O3 UNL D 200 mPRO^D 106 10.00 10.21 87.07 10.21 10.47 86.12 11.19 11.10 89.10 11.22 12.29 88.74 10.99 9.98 88.09 12.26 9.76 87.29 3 0 -4.63-999 ?-999 ?-999 ? O3 UNL D 200s mMETD 107 11.27 10.70 90.36 11.09 9.72 90.47 12.77 10.93 92.23 13.01 9.72 92.10 11.60 11.56 91.48 10.37 11.83 92.34 2 0 7.34-999 ?-999 ?-999 ? O9 UNL D 200 mPHE^D 108 13.42 11.72 93.07 12.95 12.58 93.26 14.79 11.49 95.17 14.30 12.47 95.75 14.69 11.35 93.67 15.75 12.30 93.10 3 0 8.24-999 ?-999 ?-999 ? O8 UNL D 200 mASP~D 109 15.47 10.53 95.80 15.69 9.73 95.25 16.75 11.96 97.18 17.61 12.11 96.29 15.85 10.69 97.19 16.67 9.52 97.71 2 0 11.45-999 ?-999 ?-999 ? O8 UNL D 200 mPRO~D 110 16.53 12.87 98.13 15.84 12.63 98.81 18.77 14.12 98.48 19.47 15.03 98.06 17.30 14.13 98.11 16.49 15.02 99.08 3 0 13.14-999 ?-999 ?-999 ? O8 UNL D 200 mLYS~D 111 19.27 13.12 99.21 18.62 12.37 99.36 21.77 13.28 98.70 22.61 14.20 98.80 20.65 13.16 99.75 20.91 12.00 100.68 2 0 15.01-999 ?-999 ?-999 ? O8 UNL D 200 mALA~D 112 21.76 12.40 97.70 21.04 11.72 97.75 22.65 13.75 95.78 23.65 14.23 95.21 22.76 12.47 96.62 22.68 11.26 95.74 2 0 12.87-999 ?-999 ?-999 ? O8 UNL D 200 mVAL~D 113 21.44 14.30 95.70 20.74 13.79 96.19 21.77 16.73 95.74 22.53 17.53 95.19 21.19 15.53 94.95 19.69 15.73 94.63 3 0 11.92-999 ?-999 ?-999 ? O8 UNL D 200 mMETD 114 21.46 16.80 97.03 20.84 16.07 97.33 23.50 17.83 98.07 24.12 18.89 98.18 21.98 17.85 97.92 21.32 17.77 99.31 2 0 15.69-999 ?-999 ?-999 ? O8 UNL D 200 mGLU~D 115 24.11 16.65 98.07 23.49 15.88 97.96 26.38 17.11 97.03 27.52 17.55 97.21 25.57 16.54 98.21 25.97 15.08 98.50 2 0 -16.93-999 ?-999 ?-999 ? O8 UNL D 200s mASN~D 116 25.80 17.10 95.82 24.89 16.68 95.82 25.37 18.01 93.58 25.13 17.25 92.65 26.45 17.65 94.61 27.50 16.68 94.04 2 0 15.61-999 ?-999 ?-999 ? O8 UNL D 200 mPRO~D 117 24.74 19.19 93.72 25.07 19.73 94.49 23.98 19.69 91.32 23.15 19.31 90.49 23.65 19.63 92.82 23.33 21.03 93.34 3 0 14.24-999 ?-999 ?-999 ? O8 UNL D 200 mASP~D 118 25.18 20.16 90.99 25.72 20.45 91.78 25.80 18.88 88.90 25.54 18.76 87.71 25.65 20.25 89.60 26.99 21.01 89.52 2 0 14.41-999 ?-999 ?-999 ? O7 UNL D 200 mALA~D 119 26.22 17.87 89.66 26.40 18.13 90.61 25.09 15.95 88.53 25.14 15.28 87.50 26.38 16.51 89.13 26.90 15.59 90.22 2 0 12.40-999 ?-999 ?-999 ? O7 UNL D 200 mLEU~D 120 23.95 16.26 89.16 24.07 16.82 89.98 22.35 16.33 87.27 22.07 15.55 86.36 22.65 15.78 88.66 21.48 16.07 89.63 3 0 9.15-999 ?-999 ?-999 ? O7 UNL D 200 mILE~D 121 22.45 17.64 87.08 22.73 18.16 87.88 23.13 17.68 84.67 22.73 17.35 83.56 22.15 18.21 85.73 22.09 19.77 85.74 3 0 9.85-999 ?-999 ?-999 ? O7 UNL D 200 mGLN~D 122 24.40 17.56 85.05 24.56 17.85 85.99 25.18 15.57 83.77 25.37 15.20 82.62 25.45 17.03 84.15 26.82 17.18 84.81 2 0 11.10-999 ?-999 ?-999 ? O7 UNL D 200 mTRP~D 123 24.72 14.76 84.72 24.63 15.19 85.61 23.12 13.24 83.58 23.07 12.46 82.66 24.38 13.35 84.43 24.23 12.55 85.72 3 0 8.21-999 ?-999 ?-999 ? O7 UNL D 200 mLEU~D 124 22.10 14.02 83.91 22.26 14.57 84.73 21.06 14.49 81.66 20.64 13.80 80.73 20.85 14.04 83.12 19.82 14.93 83.81 3 0 -5.85-999 ?-999 ?-999 ? O7 UNL D 200s mTHR~D 125 21.75 15.62 81.48 22.09 16.01 82.34 23.19 15.65 79.41 23.21 15.64 78.18 21.97 16.22 80.16 22.12 17.77 80.27 2 0 9.17-999 ?-999 ?-999 ? O7 UNL D 200 mGLY~D 126 24.20 15.18 80.15 24.01 15.14 81.14 26.35 15.96 79.23 27.44 15.78 78.73 25.46 14.75 79.56-999.99-999.99-999.99 1 0 11.00-999 ?-999 ?-999 ? O7 UNL D 200 mLYS.D 127 25.91 17.17 79.58 25.04 17.15 80.08 27.53 18.73 80.45 27.09 18.86 81.59 26.60 18.43 79.29 25.57 19.54 79.10 2 0 13.90-999 ?-999 ?-999 ? O7 UNL D 200 mASP.D 128 28.82 18.87 80.14 28.98 18.86 79.16 30.03 17.79 82.07 30.47 17.90 83.21 29.90 19.02 81.13 29.77 20.34 81.91 2 0 16.21-999 ?-999 ?-999 ? O7 UNL D 200 mTYR.D 129 29.67 16.62 81.54 29.30 16.70 80.61 31.17 14.87 81.88 31.53 14.82 80.70 29.79 15.36 82.25 28.75 14.36 81.76 3 0 14.16-999 ?-999 ?-999 ? O7 UNL D 200