HEADER LYASE 26-MAR-08 3CNX COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES AVERMITILIS; SOURCE 3 ORGANISM_TAXID: 33903; SOURCE 4 STRAIN: DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165; SOURCE 5 ATCC: 31267; SOURCE 6 GENE: NP_825848.1, SAV4671; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 24 13 HET MSE A 81 8 HET MSE B 24 13 HET MSE B 81 8 HET MSE C 24 13 HET MSE C 81 8 HET CL A 170 1 HET MG B 170 1 HET CL B 171 1 HET MG C 170 1 HET CL C 171 1 HET UNL A 201 3 HET PGE A 202 10 HET UNL B 201 3 HET PG6 B 202 18 HET UNL C 201 3 HET PEG A 203 7 HET PEG A 204 7 HET GOL B 203 6 HET GOL B 204 6 HET PEG B 205 7 HET GOL C 202 6 HET PEG C 203 7 SITE 1 AC1 3 GLU B 25 PHE B 89 GLU C 123 SITE 1 AC2 3 GLU B 123 GLU C 25 PHE C 89 SITE 1 AC3 5 THR A 102 ARG A 139 ASP B 101 THR B 102 SITE 1 AC4 3 ASP C 101 THR C 102 ARG C 139 SITE 1 AC5 5 HIS A 61 PRO A 62 TYR A 77 GLU A 109 SITE 1 AC6 5 HIS B 61 PRO B 62 TYR B 77 GLU B 109 SITE 1 AC7 5 HIS C 61 PRO C 62 TYR C 77 GLU C 109 SITE 1 AC8 5 ASN A 110 ILE A 111 GLY A 129 LEU C 79 SITE 1 AC9 8 ASN B 110 ILE B 111 LEU B 112 LEU B 127 SITE 1 BC1 3 HIS A 95 SER B 68 GLU B 72 SITE 1 BC2 3 PRO B 62 ILE B 87 GLN B 130 SITE 1 BC3 5 LEU C 67 GLU C 72 ARG C 75 SER C 76 SITE 1 BC4 5 PHE A 29 SER A 33 LEU A 74 SER B 33 SITE 1 BC5 6 LEU B 91 THR B 92 ASN B 110 GLU C 123 SITE 1 BC6 5 GLU B 123 LEU B 124 GLY B 125 LEU C 91 SITE 1 BC7 4 GLU A 22 GLU A 25 PHE A 89 ARG C 75 mTHR~A 5 92.92 -5.28 25.88 93.48 -5.23 26.70 91.47 -3.97 24.29 91.37 -3.10 25.15 92.07 -5.36 24.64 90.92 -6.38 24.81 2 0 15.61-999 ?-999 ?-999 ? CL CL A 170 mPRO~A 6 91.12 -3.77 23.01 91.43 -4.53 22.44 88.99 -2.40 22.98 88.58 -1.28 23.26 90.38 -2.62 22.42 90.21 -3.05 20.97 3 0 14.83-999 ?-999 ?-999 ? CL CL A 170 mASP~A 7 88.26 -3.50 23.04 88.75 -4.32 22.74 86.90 -3.25 25.00 86.09 -2.51 25.56 86.87 -3.49 23.50 86.17 -4.83 23.17 2 0 17.85-999 ?-999 ?-999 ? CL CL A 170 mTHR~A 8 87.92 -3.84 25.62 88.56 -4.29 25.01 88.40 -2.42 27.50 87.82 -1.84 28.40 88.05 -3.81 27.08 89.19 -4.70 27.57 2 0 17.16-999 ?-999 ?-999 ? CL CL A 170 mASP~A 9 89.40 -1.90 26.80 89.79 -2.53 26.13 88.74 0.48 26.90 88.62 1.40 27.71 89.87 -0.53 27.00 90.93 -0.14 25.95 2 0 13.69-999 ?-999 ?-999 ? CL CL A 170 mVAL~A 10 87.96 0.32 25.84 88.13 -0.50 25.29 85.98 1.25 26.69 85.52 2.29 27.16 86.96 1.30 25.53 86.27 1.10 24.18 3 0 15.15-999 ?-999 ?-999 ? CL CL A 170 mGLU~A 11 85.75 0.05 27.19 86.33 -0.66 26.80 85.19 0.41 29.56 84.42 1.06 30.29 84.72 -0.17 28.22 84.38 -1.68 28.36 2 0 14.56-999 ?-999 ?-999 ? C1 PEG A 204 mGLN~A 12 86.46 0.19 29.85 86.96 -0.30 29.13 87.25 2.13 31.10 87.27 2.76 32.17 87.08 0.63 31.10 88.44 -0.03 31.32 2 0 14.60-999 ?-999 ?-999 ? C1 PEG A 204 mVAL~A 13 87.39 2.70 29.91 87.36 2.08 29.12 86.18 4.70 30.03 86.01 5.70 30.70 87.56 4.12 29.80 88.15 4.59 28.43 3 0 13.96-999 ?-999 ?-999 ? C1 PEG A 204 mGLY~A 14 85.18 4.02 29.52 85.45 3.19 29.03 83.40 4.46 31.15 82.64 5.33 31.64 83.80 4.48 29.70-999.99-999.99-999.99 1 0 10.83-999 ?-999 ?-999 ? C1 PEG A 204 mLEU~A 15 83.89 3.46 31.86 84.54 2.87 31.39 84.12 4.41 34.03 83.58 4.90 35.01 83.44 3.30 33.25 83.77 1.93 33.85 3 0 9.68-999 ?-999 ?-999 ? C1 PEG A 204 mALA~A 16 85.29 4.80 33.58 85.59 4.38 32.72 85.37 7.13 34.18 85.34 7.94 35.09 86.06 5.79 34.33 87.49 5.87 33.85 2 0 10.85-999 ?-999 ?-999 ? C1 PEG A 204 mASN~A 17 84.80 7.33 33.00 84.88 6.54 32.39 82.86 8.73 33.45 82.54 9.80 33.97 84.13 8.58 32.64 83.85 8.57 31.13 2 0 8.67-999 ?-999 ?-999 ? O1 PEG A 204 mTHR~A 18 82.12 7.64 33.53 82.50 6.87 33.01 81.09 7.88 35.79 80.37 8.70 36.39 80.87 7.57 34.33 80.18 6.18 34.13 2 0 5.46-999 ?-999 ?-999 ? C1 PEG A 204 mALA~A 19 82.14 7.28 36.34 82.65 6.72 35.68 82.78 8.88 38.14 82.43 9.35 39.22 82.53 7.44 37.76 83.78 6.65 38.05 2 0 7.33-999 ?-999 ?-999 ? C1 PEG A 204 mPHE~A 20 83.51 9.53 37.25 83.80 8.94 36.50 82.60 11.79 37.54 82.56 12.65 38.42 83.85 10.95 37.33 84.56 11.38 36.04 3 0 8.36-999 ?-999 ?-999 ? O1 PEG A 204 mTYR~A 21 81.58 11.53 36.71 81.76 10.78 36.07 79.43 11.85 37.93 78.71 12.65 38.56 80.31 12.31 36.74 79.51 12.16 35.43 3 0 5.33-999 ?-999 ?-999 ? O1 PEG A 204 mGLU~A 22 79.50 10.56 38.24 80.09 10.02 37.63 79.29 10.59 40.67 78.55 10.80 41.61 78.76 10.02 39.38 78.80 8.51 39.41 2 0 -5.08-999 ?-999 ?-999 ? C2 PEG A 204s mALA~A 23 80.59 10.85 40.70 81.06 10.68 39.84 80.72 12.79 42.21 80.44 13.18 43.35 81.22 11.37 41.94 82.73 11.33 41.86 2 0 8.82-999 ?-999 ?-999 ? C2 PEG A 204 mMETA 24 80.53 13.53 41.15 80.78 13.09 40.29 78.54 14.83 41.70 78.13 15.57 42.56 79.98 14.89 41.27 80.08 15.68 39.96 2 0 7.49-999 ?-999 ?-999 ? O2 UNL A 201 mGLU~A 25 77.79 13.93 41.07 78.28 13.40 40.38 76.12 13.45 42.86 75.12 13.91 43.44 76.38 13.76 41.38 75.76 12.66 40.47 2 0 -7.14-999 ?-999 ?-999 ? C2 PEG A 204s mARG~A 26 77.01 12.69 43.48 77.76 12.37 42.90 77.71 13.17 45.84 77.73 12.95 47.04 76.83 12.37 44.90 76.93 10.88 45.21 2 0 9.25-999 ?-999 ?-999 ? C2 PEG A 204 mGLY.A 27 78.37 14.17 45.29 78.29 14.21 44.30 80.31 14.46 46.80 80.74 14.91 47.88 79.14 15.11 46.09-999.99-999.99-999.99 1 0 11.58-999 ?-999 ?-999 ? O2 UNL A 201 mASP~A 28 80.85 13.44 46.15 80.44 13.29 45.25 83.30 13.11 46.31 83.86 12.72 45.29 81.93 12.60 46.70 81.73 11.17 46.23 2 0 9.64-999 ?-999 ?-999 ? O4 PEG A 203 mPHE~A 29 83.87 13.97 47.15 83.41 14.06 48.04 86.27 13.78 46.79 87.16 13.89 45.96 85.07 14.70 46.77 85.33 15.91 47.66 3 0 -6.66-999 ?-999 ?-999 ? O4 PEG A 203s mGLU~A 30 86.26 12.85 47.71 85.42 12.81 48.26 87.61 11.07 46.66 88.72 10.95 46.14 87.41 11.95 47.89 87.25 11.11 49.14 2 0 4.38-999 ?-999 ?-999 ? O4 PEG A 203 mTHR~A 31 86.52 10.50 46.17 85.69 10.66 46.72 86.98 10.57 43.79 87.93 10.23 43.08 86.54 9.71 44.96 85.15 9.11 44.66 2 0 7.52-999 ?-999 ?-999 ? O4 PEG A 203 mLEU~A 32 86.27 11.68 43.61 85.51 11.79 44.24 88.11 12.94 42.54 88.74 12.89 41.49 86.61 12.62 42.56 85.78 13.91 42.64 3 0 8.23-999 ?-999 ?-999 ? O4 PEG A 203 mSER~A 33 88.68 13.22 43.71 88.08 13.21 44.50 90.90 12.33 43.29 91.94 12.49 42.65 90.10 13.50 43.76 90.56 13.84 45.17 2 0 -5.16-999 ?-999 ?-999 ? C4 PEG A 203s mSER~A 34 90.44 11.13 43.64 89.55 11.15 44.10 91.20 9.61 41.87 92.07 8.89 41.38 91.19 9.91 43.35 90.65 8.68 44.12 2 0 6.64-999 ?-999 ?-999 ? C4 PEG A 203 mLEU~A 35 90.25 10.20 41.15 89.71 10.86 41.68 90.94 10.72 38.81 91.10 10.44 37.61 90.03 9.90 39.72 88.58 10.16 39.32 3 0 9.90-999 ?-999 ?-999 ? C4 PEG A 203 mTRP~A 36 91.52 11.75 39.39 91.29 11.86 40.36 93.84 12.17 38.81 94.27 11.66 39.84 92.41 12.64 38.67 92.34 14.09 39.16 3 0 9.37-999 ?-999 ?-999 ? C1 PEG A 203 mLEU.A 37 94.59 12.42 37.76 94.12 12.93 37.04 96.81 12.72 38.69 96.52 13.86 39.07 95.97 11.97 37.66 96.47 12.19 36.23 3 0 10.24-999 ?-999 ?-999 ? C1 PEG A 203 mTHR~A 38 97.80 12.00 39.20 97.71 11.02 39.03 100.23 12.12 39.29 100.30 10.98 38.79 98.92 12.59 39.94 98.98 12.12 41.38 2 0 8.86-999 ?-999 ?-999 ? C1 PEG A 203 mPRO~A 39 101.27 12.97 39.28 101.10 13.88 39.66 103.09 11.21 39.32 103.78 10.45 38.65 102.56 12.52 38.72 103.49 13.69 39.03 3 0 11.72-999 ?-999 ?-999 ? C1 PEG A 203 mALA~A 40 102.72 10.96 40.57 102.21 11.71 40.99 102.39 8.51 40.53 102.93 7.41 40.48 103.06 9.70 41.24 102.63 9.75 42.70 2 0 12.19-999 ?-999 ?-999 ? C1 PEG A 203 mASP~A 41 101.21 8.78 39.98 100.92 9.72 40.11 101.20 7.29 38.07 101.03 6.17 37.59 100.41 7.76 39.26 99.08 8.31 38.76 2 0 13.08-999 ?-999 ?-999 ? C1 PEG A 203 mLEU~A 42 102.08 8.20 37.65 102.13 8.99 38.26 104.28 7.55 36.79 105.02 7.04 35.93 102.90 8.07 36.43 103.08 9.43 35.74 3 0 11.40-999 ?-999 ?-999 ? CL CL A 170 mGLY.A 43 104.60 7.74 38.06 103.90 8.23 38.58 106.93 8.33 38.71 108.11 8.01 38.84 105.85 7.27 38.66-999.99-999.99-999.99 1 0 14.36-999 ?-999 ?-999 ? CL CL A 170 mVAL.A 44 106.52 9.59 38.60 105.53 9.69 38.54 108.16 10.94 39.95 107.68 11.70 40.80 107.48 10.72 38.58 106.84 12.04 38.09 3 0 15.27-999 ?-999 ?-999 ? CL CL A 170 mPRO.A 51 108.83 18.34 34.68 108.17 17.78 35.17 109.32 19.38 32.51 109.58 20.41 31.88 109.79 19.17 33.96 111.07 18.33 34.03 3 0 17.08-999 ?-999 ?-999 ? CL CL A 170 mALA.A 52 108.62 18.37 32.02 108.65 17.55 32.60 106.46 18.36 31.24 105.55 18.06 30.49 107.89 18.45 30.77 108.22 17.31 29.85 2 0 14.12-999 ?-999 ?-999 ? CL CL A 170 mASP.A 53 106.37 18.63 32.54 107.27 18.87 32.91 104.28 17.38 33.15 103.05 17.47 33.10 105.15 18.60 33.37 104.33 19.87 33.22 2 0 14.36-999 ?-999 ?-999 ? CL CL A 170 mALA.A 54 104.97 16.25 32.99 105.95 16.40 32.92 103.32 14.71 34.04 103.66 14.68 35.23 104.34 14.93 32.93 105.40 13.82 32.98 2 0 11.21-999 ?-999 ?-999 ? CL CL A 170 mGLY.A 55 102.07 14.53 33.63 101.94 14.70 32.65 100.21 15.31 35.08 99.17 15.12 35.72 100.99 14.13 34.53-999.99-999.99-999.99 1 0 11.35-999 ?-999 ?-999 ? CL CL A 170 mVAL.A 56 100.74 16.50 34.84 101.61 16.45 34.36 98.73 17.98 34.57 98.61 17.98 33.35 100.07 17.76 35.25 100.93 19.01 34.98 3 0 11.64-999 ?-999 ?-999 ? O1 PEG A 203 mVAL.A 57 97.75 18.24 35.41 98.06 18.49 36.33 95.85 19.58 34.79 96.43 20.54 35.25 96.36 18.17 35.02 95.50 17.44 36.08 3 0 10.91-999 ?-999 ?-999 ? O1 PEG A 203 mSER^A 58 94.76 19.66 34.06 94.51 18.78 33.65 92.57 20.70 33.64 92.10 19.60 33.34 94.03 20.91 33.89 94.60 21.74 32.74 2 0 11.35-999 ?-999 ?-999 ? O1 UNL A 201 mCYH^A 59 91.86 21.81 33.73 92.41 22.64 33.78 89.79 23.11 33.28 90.16 24.18 33.78 90.40 21.79 33.75 89.94 21.52 35.20 2 0 7.75-999 ?-999 ?-999 ? O1 UNL A 201 mVAL^A 60 88.84 23.01 32.37 88.73 22.08 32.00 86.60 23.81 32.19 86.04 22.84 31.68 88.04 24.15 31.93 88.29 24.57 30.44 3 0 6.56-999 ?-999 ?-999 ? O1 UNL A 201 mHIS.A 61 86.04 24.60 33.10 86.69 25.19 33.58 83.96 25.53 32.38 84.57 26.43 31.82 84.64 24.61 33.37 84.32 25.09 34.80 3 0 -3.98-999 ?-999 ?-999 ? O1 UNL A 201s mPRO.A 62 82.68 25.30 32.16 82.29 24.58 32.73 82.06 27.59 31.34 81.62 28.13 32.34 81.94 26.06 31.16 80.50 25.56 31.37 3 0 -5.83-999 ?-999 ?-999 ? O1 UNL A 201s mGLY.A 63 82.68 28.25 30.36 83.00 27.67 29.61 84.04 30.21 31.22 84.26 31.42 31.32 82.88 29.70 30.39-999.99-999.99-999.99 1 0 8.95-999 ?-999 ?-999 ? CL CL B 171 mTRP.A 64 84.79 29.28 31.78 84.49 28.35 31.55 87.28 29.74 32.00 87.49 29.20 30.90 85.93 29.60 32.67 86.08 28.51 33.72 3 0 9.06-999 ?-999 ?-999 ? O1 UNL A 201 mPRO.A 65 88.22 30.46 32.65 87.98 31.04 33.43 90.08 28.95 32.55 89.32 28.11 33.12 89.55 30.30 32.11 90.36 31.43 32.76 3 0 10.73-999 ?-999 ?-999 ? CL CL B 171 mVAL^A 66 91.35 28.73 32.24 91.80 29.52 31.84 92.54 27.32 33.90 93.13 28.27 34.45 92.01 27.43 32.48 93.19 27.16 31.52 3 0 11.31-999 ?-999 ?-999 ? O1 UNL A 201 mLEU^A 67 92.28 26.16 34.50 91.66 25.58 33.96 93.88 24.71 35.61 93.67 23.74 34.89 92.84 25.78 35.82 91.76 25.17 36.75 3 0 11.16-999 ?-999 ?-999 ? O1 UNL A 201 mSER^A 68 95.01 24.91 36.26 94.99 25.69 36.89 96.66 23.53 37.38 96.83 24.30 38.33 96.16 24.06 36.07 97.33 24.84 35.48 2 0 11.18-999 ?-999 ?-999 ? O1 PEG A 203 mGLY~A 69 96.96 22.24 37.37 96.71 21.76 36.52 96.49 21.17 39.41 95.42 21.76 39.39 97.59 21.60 38.51-999.99-999.99-999.99 1 0 8.20-999 ?-999 ?-999 ? O1 PEG A 203 mARG~A 70 96.79 20.15 40.21 97.76 19.91 40.18 95.16 20.42 42.06 94.02 20.27 42.46 95.79 19.47 41.06 96.42 18.30 41.85 2 0 4.89-999 ?-999 ?-999 ? O1 PEG A 203 mGLY~A 71 95.92 21.43 42.45 96.79 21.52 41.97 94.33 23.22 43.06 93.31 23.33 43.71 95.45 22.31 43.50-999.99-999.99-999.99 1 0 4.30-999 ?-999 ?-999 ? O1 PEG A 203 mGLU~A 72 94.54 23.85 41.93 95.44 23.67 41.52 92.35 23.88 40.89 91.19 24.18 41.14 93.53 24.73 41.35 94.09 25.51 40.15 2 0 7.76-999 ?-999 ?-999 ? O1 PEG A 203 mVAL~A 73 92.68 22.77 40.25 93.66 22.61 40.16 90.77 21.29 40.81 89.54 21.39 40.76 91.64 21.90 39.72 92.24 20.82 38.79 3 0 7.89-999 ?-999 ?-999 ? O1 PEG A 203 mLEU~A 74 91.40 20.66 41.82 92.40 20.70 41.77 89.92 21.01 43.77 88.84 20.80 44.30 90.63 19.98 42.88 91.54 19.05 43.74 3 0 -5.79-999 ?-999 ?-999 ? O1 PEG A 203s mARG~A 75 90.56 22.16 43.91 91.45 22.20 43.45 88.63 23.58 44.08 87.66 23.69 44.77 89.97 23.23 44.69 90.84 24.46 44.65 2 0 7.18-999 ?-999 ?-999 ? O1 PEG A 203 mSER~A 76 88.61 23.70 42.75 89.46 23.42 42.31 86.29 23.15 42.16 85.13 23.51 42.31 87.42 24.18 42.03 87.74 24.51 40.55 2 0 9.12-999 ?-999 ?-999 ? O2 UNL A 201 mTYR~A 77 86.63 21.88 42.15 87.61 21.72 42.04 85.05 20.73 43.72 83.89 20.39 43.92 85.61 20.82 42.31 86.17 19.45 41.95 3 0 -7.19-999 ?-999 ?-999 ? O2 UNL A 201s mALA~A 78 85.92 21.01 44.68 86.83 21.23 44.35 84.54 22.12 46.28 83.53 21.96 46.93 85.54 21.00 46.10 86.75 21.20 46.99 2 0 8.85-999 ?-999 ?-999 ? C3 PEG A 203 mLEU~A 79 84.82 23.23 45.62 85.65 23.16 45.07 82.64 24.15 45.08 81.60 24.35 45.69 83.98 24.44 45.69 84.61 25.60 44.92 3 0 11.08-999 ?-999 ?-999 ? O2 UNL A 201 mILE~A 80 82.71 23.65 43.85 83.64 23.47 43.55 80.57 22.51 43.84 79.36 22.77 43.95 81.50 23.39 43.04 81.76 22.60 41.71 3 0 8.24-999 ?-999 ?-999 ? O2 UNL A 201 mMETA 81 81.15 21.45 44.38 82.13 21.39 44.21 79.83 21.12 46.41 78.73 20.82 46.84 80.37 20.48 45.15 81.20 19.25 45.54 2 0 9.57-999 ?-999 ?-999 ? O2 UNL A 201 mALA~A 82 80.62 22.01 47.00 81.47 22.21 46.52 79.05 23.59 47.99 78.28 23.88 48.86 80.19 22.62 48.27 81.36 23.29 49.01 2 0 12.99-999 ?-999 ?-999 ? O2 UNL A 201 mASN~A 83 78.92 24.02 46.74 79.54 23.58 46.09 76.67 24.50 45.71 75.77 25.27 45.34 77.92 25.05 46.37 78.49 26.01 45.33 2 0 12.78-999 ?-999 ?-999 ? O2 UNL A 201 mTHR.A 84 76.65 23.20 45.48 77.42 22.69 45.86 74.77 21.68 45.57 75.35 20.79 46.19 75.55 22.62 44.71 76.06 21.83 43.47 2 0 11.74-999 ?-999 ?-999 ? O2 UNL A 201 mGLU.A 85 73.46 21.90 45.60 73.16 22.66 45.03 72.16 19.82 45.65 71.93 18.74 46.21 72.55 21.07 46.42 71.31 21.85 46.84 2 0 14.66-999 ?-999 ?-999 ? O2 UNL A 201 mTYR^A 86 72.11 19.96 44.35 72.40 20.87 44.04 72.29 19.03 42.06 72.22 20.10 41.46 71.68 18.88 43.45 70.14 18.88 43.37 3 0 12.64-999 ?-999 ?-999 ? C2 PEG A 204 mILE^A 87 72.92 17.96 41.58 73.03 17.22 42.25 73.21 16.52 39.58 73.56 15.49 40.18 73.39 17.90 40.19 74.87 18.44 40.07 3 0 9.88-999 ?-999 ?-999 ? O1 PEG A 204 mGLN^A 88 72.62 16.51 38.39 72.21 17.38 38.12 73.12 15.55 36.18 72.74 16.51 35.54 72.61 15.29 37.58 71.19 14.70 37.51 2 0 6.84-999 ?-999 ?-999 ? O1 PEG A 204 mPHE^A 89 74.00 14.66 35.73 74.31 14.01 36.43 73.82 13.54 33.55 73.83 12.39 33.96 74.47 14.66 34.35 76.00 14.45 34.26 3 0 -5.05-999 ?-999 ?-999 ? O1 PEG A 204s mPHE^A 90 73.29 13.92 32.40 73.33 14.91 32.26 73.54 13.08 30.17 73.45 14.03 29.37 72.70 13.03 31.42 71.26 13.44 31.11 3 0 5.50-999 ?-999 ?-999 ? O4 PGE A 202 mLEU^A 91 74.37 12.07 30.00 74.22 11.29 30.61 74.89 11.51 27.77 74.25 10.48 27.81 75.41 12.13 29.00 76.67 11.39 29.45 3 0 6.44-999 ?-999 ?-999 ? O1 PEG A 204 mTHR^A 92 75.10 12.19 26.68 75.48 13.10 26.84 75.97 11.84 24.41 77.01 12.47 24.71 74.82 11.66 25.37 73.55 12.32 24.76 2 0 6.51-999 ?-999 ?-999 ? O4 PGE A 202 mASP^A 93 75.77 11.27 23.24 74.89 10.79 23.18 78.14 11.00 22.62 79.11 11.70 22.29 76.73 11.33 22.14 76.73 12.73 21.56 2 0 5.46-999 ?-999 ?-999 ? O3 GOL B 203 mVAL^A 94 78.25 9.99 23.47 77.40 9.49 23.64 80.45 8.96 23.03 80.06 7.95 22.48 79.57 9.68 24.06 79.47 8.83 25.34 3 0 6.85-999 ?-999 ?-999 ? O3 GOL B 203 mHIS^A 95 81.62 9.51 22.75 81.79 10.38 23.21 83.89 8.68 22.53 84.40 9.63 23.12 82.54 8.85 21.85 82.67 9.66 20.54 3 0 -6.48-999 ?-999 ?-999 ? O3 GOL B 203s mVAL^A 96 84.42 7.47 22.41 83.84 6.84 21.89 86.81 6.77 21.92 86.61 6.05 20.97 85.74 7.08 22.98 85.61 5.89 24.00 3 0 9.88-999 ?-999 ?-999 ? O3 GOL B 203 mSER^A 97 87.97 7.36 22.12 87.96 8.02 22.88 90.30 6.73 22.18 90.78 7.55 22.96 89.13 7.07 21.30 89.45 8.26 20.39 2 0 11.67-999 ?-999 ?-999 ? O3 GOL B 203 mVAL^A 98 90.75 5.50 22.05 90.25 4.95 21.39 93.08 4.83 21.93 93.06 4.07 20.97 91.89 5.01 22.81 91.58 3.68 23.51 3 0 9.53-999 ?-999 ?-999 ? CL CL A 170 mTHR^A 99 94.14 5.55 22.25 93.98 6.19 23.00 96.54 5.25 22.56 96.89 6.17 23.29 95.42 5.41 21.55 95.67 6.63 20.66 2 0 6.83-999 ?-999 ?-999 ? CL CL A 170 mGLY.A 100 97.08 4.05 22.60 96.69 3.42 21.92 97.67 3.77 24.97 96.72 3.10 25.39 98.14 3.68 23.54-999.99-999.99-999.99 1 0 5.01-999 ?-999 ?-999 ? CL CL A 170 mASP.A 101 98.33 4.62 25.72 99.00 5.18 25.23 97.32 5.99 27.43 97.27 6.47 28.55 98.07 4.72 27.14 99.37 4.70 27.92 2 0 4.37-999 ?-999 ?-999 ? CL CL A 170 mTHR^A 102 96.74 6.54 26.37 96.96 6.05 25.52 94.52 7.52 25.82 94.42 6.91 24.77 95.87 7.74 26.47 96.53 8.96 25.80 2 0 -5.01-999 ?-999 ?-999 ? CL CL A 170s mALA^A 103 93.48 8.02 26.47 93.70 8.44 27.34 91.43 9.25 25.91 91.56 10.05 26.82 92.14 7.92 25.89 91.30 6.82 26.60 2 0 8.63-999 ?-999 ?-999 ? CL CL A 170 mLEU^A 104 90.70 9.48 24.84 90.69 8.71 24.20 88.50 10.39 24.55 88.08 9.59 23.73 89.97 10.71 24.60 90.42 11.27 23.24 3 0 11.21-999 ?-999 ?-999 ? CL CL A 170 mVAL^A 105 87.74 10.99 25.46 88.26 11.54 26.12 85.69 12.26 25.21 86.08 13.25 25.80 86.30 10.88 25.49 85.77 10.37 26.85 3 0 9.69-999 ?-999 ?-999 ? O3 GOL B 203 mTHR^A 106 84.77 12.30 24.25 84.72 11.46 23.71 82.49 13.05 24.31 82.10 11.90 24.09 83.91 13.46 24.01 84.02 13.99 22.55 2 0 6.54-999 ?-999 ?-999 ? O3 GOL B 203 mCYH^A 107 81.74 13.98 24.89 82.25 14.81 25.13 79.59 15.09 25.26 80.20 16.14 25.49 80.31 13.78 25.14 80.07 12.99 26.41 2 0 6.41-999 ?-999 ?-999 ? O3 GOL B 203 mTHR^A 108 78.28 15.01 25.09 77.97 14.17 24.65 76.96 15.81 26.97 76.47 14.74 27.36 77.37 16.05 25.51 76.16 16.12 24.63 2 0 7.58-999 ?-999 ?-999 ? O3 GOL B 203 mGLU^A 109 77.25 16.82 27.78 77.83 17.51 27.34 75.51 17.73 29.19 75.55 18.94 29.09 76.78 16.91 29.17 77.83 17.59 30.08 2 0 -6.93-999 ?-999 ?-999 ? O3 UNL A 201s mASN^A 110 74.39 17.02 29.33 74.54 16.04 29.22 72.89 17.66 31.12 72.50 16.69 31.75 73.08 17.62 29.60 71.97 16.80 28.97 2 0 -4.00-999 ?-999 ?-999 ? C2 PGE A 202s mILE^A 111 73.14 18.83 31.67 73.25 19.56 31.00 72.00 19.67 33.67 71.46 20.62 33.11 73.25 19.02 33.11 74.49 19.95 33.47 3 0 -5.03-999 ?-999 ?-999 ? C2 PGE A 202s mLEU^A 112 71.51 19.10 34.76 71.93 18.23 35.00 70.98 19.92 36.92 71.46 18.99 37.57 70.44 19.71 35.53 69.21 18.83 35.57 3 0 5.49-999 ?-999 ?-999 ? C1 PGE A 202 mSER^A 113 70.95 21.18 37.37 70.63 21.87 36.71 70.50 22.41 39.51 69.71 23.21 39.00 71.37 21.46 38.73 72.81 21.94 38.80 2 0 8.84-999 ?-999 ?-999 ? C1 PGE A 202 mGLY^A 114 70.74 22.27 40.80 71.41 21.55 40.98 71.09 23.44 42.93 71.69 22.59 43.64 70.10 23.05 41.85-999.99-999.99-999.99 1 0 11.96-999 ?-999 ?-999 ? C1 PGE A 202 mGLY.A 115 71.28 24.75 43.05 70.84 25.28 42.32 71.18 25.79 45.30 71.56 26.72 46.03 72.04 25.33 44.15-999.99-999.99-999.99 1 0 14.67-999 ?-999 ?-999 ? O2 UNL A 201 mGLY.A 125 66.25 25.11 45.80 65.91 24.66 46.62 66.23 25.20 43.25 66.40 24.00 42.99 66.74 25.78 44.58-999.99-999.99-999.99 1 0 15.52-999 ?-999 ?-999 ? C1 PGE A 202 mPRO.A 126 65.58 26.06 42.42 65.41 26.94 42.87 66.20 25.09 40.20 67.40 25.43 40.27 65.16 25.80 41.03 64.94 27.22 40.47 3 0 12.73-999 ?-999 ?-999 ? C1 PGE A 202 mLEU.A 127 65.70 24.14 39.42 64.71 24.04 39.49 66.75 23.97 37.18 65.80 24.23 36.43 66.55 23.30 38.52 65.95 21.90 38.28 3 0 9.17-999 ?-999 ?-999 ? C1 PGE A 202 mVAL^A 128 68.01 24.23 36.89 68.66 23.96 37.60 69.23 23.87 34.86 70.09 23.17 35.40 68.40 24.84 35.65 69.21 26.12 35.90 3 0 7.06-999 ?-999 ?-999 ? C1 PGE A 202 mGLY^A 129 68.93 23.84 33.58 68.18 24.47 33.34 70.68 23.71 31.83 70.55 24.88 31.54 69.60 22.98 32.60-999.99-999.99-999.99 1 0 -3.54-999 ?-999 ?-999 ? C1 PGE A 202s mGLN^A 130 71.76 22.99 31.56 71.78 22.11 32.04 73.11 22.42 29.61 73.14 21.22 29.89 72.83 23.44 30.66 74.16 23.66 31.41 2 0 4.55-999 ?-999 ?-999 ? O1 PGE A 202 mLEU^A 131 73.31 22.90 28.39 73.08 23.87 28.30 75.29 22.35 27.14 75.68 23.46 26.77 73.81 22.06 27.30 73.10 22.36 25.99 3 0 4.89-999 ?-999 ?-999 ? O1 PGE A 202 mVAL^A 132 76.09 21.34 27.42 75.63 20.47 27.56 78.12 20.37 26.72 77.45 19.36 26.52 77.53 21.52 27.50 77.96 21.63 29.01 3 0 7.36-999 ?-999 ?-999 ? O3 UNL A 201 mVAL^A 133 79.27 20.61 26.11 79.54 21.57 26.12 81.40 19.44 26.16 81.94 20.43 26.59 80.05 19.53 25.48 80.23 19.66 23.94 3 0 8.33-999 ?-999 ?-999 ? O3 UNL A 201 mALA^A 134 81.93 18.23 26.25 81.40 17.50 25.81 84.12 17.09 26.21 83.68 16.14 25.55 83.20 18.01 26.96 82.94 17.45 28.39 2 0 7.34-999 ?-999 ?-999 ? O3 UNL A 201 mTHR^A 135 85.39 17.39 26.37 85.52 18.30 26.77 87.27 16.20 27.28 87.84 17.07 27.93 86.51 16.52 26.03 87.51 17.19 25.04 2 0 10.00-999 ?-999 ?-999 ? O3 UNL A 201 mASN^A 136 87.27 14.92 27.60 86.72 14.34 27.00 89.14 13.52 28.24 88.97 12.64 27.38 88.00 14.40 28.74 87.06 13.59 29.62 2 0 10.13-999 ?-999 ?-999 ? O3 UNL A 201 mVAL^A 137 90.32 13.77 28.79 90.31 14.53 29.45 91.92 12.19 29.66 92.14 12.71 30.77 91.50 13.03 28.47 92.68 13.98 28.08 3 0 11.18-999 ?-999 ?-999 ? CL CL A 170 mPHE^A 138 92.05 10.89 29.40 91.84 10.65 28.45 93.80 9.29 30.07 94.24 9.14 28.93 92.45 9.90 30.38 91.44 8.76 30.51 3 0 10.01-999 ?-999 ?-999 ? CL CL A 170 mARG^A 139 94.43 8.93 31.16 93.93 9.12 32.00 95.64 6.97 31.82 94.93 6.82 32.82 95.72 8.30 31.11 96.72 9.22 31.78 2 0 -7.74-999 ?-999 ?-999 ? CL CL A 170s mARG.A 140 96.37 6.01 31.28 96.91 6.28 30.49 97.35 4.61 32.99 98.49 5.06 32.87 96.36 4.68 31.84 96.69 3.65 30.77 2 0 8.44-999 ?-999 ?-999 ? CL CL A 170 mTHR.A 141 96.88 4.07 34.11 95.91 3.82 34.07 97.45 2.51 35.95 96.42 1.88 35.68 97.72 3.88 35.30 97.54 5.02 36.36 2 0 11.14-999 ?-999 ?-999 ? CL CL A 170 mPRO.A 142 98.38 2.05 36.79 99.16 2.65 36.99 96.93 0.75 38.17 96.27 -0.26 38.29 98.20 0.74 37.36 99.42 0.58 38.27 3 0 14.16-999 ?-999 ?-999 ? CL CL A 170 mASP.A 143 96.58 1.91 38.68 97.20 2.66 38.43 94.17 2.42 38.70 93.13 2.82 39.22 95.40 2.05 39.53 95.63 3.06 40.66 2 0 15.29-999 ?-999 ?-999 ? C4 PEG A 203 mGLY.A 144 94.30 2.27 37.40 95.21 1.97 37.12 93.30 3.80 35.69 94.22 4.58 35.89 93.18 2.52 36.47-999.99-999.99-999.99 1 0 14.46-999 ?-999 ?-999 ? CL CL A 170 mTRP.A 145 92.36 4.02 34.78 91.68 3.30 34.73 92.09 6.43 34.77 91.11 6.49 35.50 92.35 5.22 33.93 91.28 5.14 32.83 3 0 12.30-999 ?-999 ?-999 ? CL CL A 170 mLYS^A 146 92.97 7.41 34.64 93.68 7.23 33.96 92.77 9.86 34.48 93.34 9.88 33.40 92.90 8.64 35.41 94.18 8.80 36.24 2 0 12.87-999 ?-999 ?-999 ? CL CL A 170 mLEU^A 147 92.03 10.85 34.96 91.61 10.63 35.84 93.09 13.00 34.27 93.78 13.24 35.28 91.83 12.15 34.27 90.68 12.97 34.85 3 0 11.83-999 ?-999 ?-999 ? O2 UNL A 201 mTRP^A 148 93.38 13.44 33.08 92.76 13.12 32.37 93.94 15.69 32.57 94.47 16.71 33.00 94.51 14.32 32.83 95.32 13.79 31.66 3 0 11.89-999 ?-999 ?-999 ? CL CL A 170 mSER^A 149 92.84 15.70 31.86 92.49 14.79 31.65 90.75 16.82 31.29 90.33 15.86 30.74 92.22 16.98 31.45 92.79 17.44 30.11 2 0 10.85-999 ?-999 ?-999 ? O2 UNL A 201 mHIS^A 150 90.01 17.82 31.75 90.56 18.45 32.30 88.30 19.37 30.92 88.62 20.38 31.52 88.57 18.01 31.50 87.74 17.83 32.80 3 0 -7.37-999 ?-999 ?-999 ? O1 UNL A 201s mHIS^A 151 87.72 19.39 29.72 87.55 18.49 29.32 85.95 20.67 28.68 85.57 19.89 27.86 87.38 20.66 29.09 88.31 20.90 27.86 3 0 7.18-999 ?-999 ?-999 ? O1 UNL A 201 mALA^A 152 85.17 21.56 29.30 85.67 22.18 29.89 83.33 22.99 28.69 83.90 23.99 29.10 83.73 21.62 29.13 82.97 21.22 30.46 2 0 5.46-999 ?-999 ?-999 ? O1 UNL A 201 mSER^A 153 82.38 23.03 27.77 81.96 22.15 27.56 80.54 24.32 26.79 79.98 23.31 26.48 82.01 24.28 27.15 82.86 24.54 25.89 2 0 7.93-999 ?-999 ?-999 ? O1 UNL A 201 mPRO^A 154 79.94 25.50 26.85 80.51 26.24 27.22 78.44 25.62 24.88 79.32 26.03 24.15 78.57 25.71 26.40 78.26 27.14 26.86 3 0 9.72-999 ?-999 ?-999 ? O3 UNL A 201 mVAL.A 155 77.32 25.05 24.47 76.78 24.64 25.20 76.03 26.25 22.93 74.95 26.31 23.48 76.92 25.03 23.08 76.17 23.71 22.73 3 0 10.40-999 ?-999 ?-999 ? O1 PGE A 202 mLEU.A 156 76.53 27.27 22.24 77.41 27.06 21.82 75.16 28.75 20.80 75.72 28.45 19.75 75.85 28.56 22.14 76.84 29.70 22.39 3 0 11.43-999 ?-999 ?-999 ? O2 GOL B 204 mALA.A 157 73.93 29.24 20.85 73.62 29.38 21.79 73.24 31.00 19.22 74.31 31.45 18.76 73.12 29.53 19.64 71.64 29.19 19.86 2 0 12.67-999 ?-999 ?-999 ? O3 GOL B 204 mPRO~B 6 112.42 15.55 25.77 112.68 15.16 24.89 111.97 17.65 27.03 110.89 18.26 26.94 112.03 16.13 27.08 113.17 15.70 28.01 3 0 14.27-999 ?-999 ?-999 ? CL CL A 170 mASP~B 7 113.16 18.24 27.11 113.92 17.61 27.31 113.04 19.91 25.44 112.61 20.99 25.03 113.34 19.68 26.91 114.76 20.12 27.26 2 0 17.53-999 ?-999 ?-999 ? CL CL A 170 mTHR~B 8 113.22 18.84 24.67 113.44 18.01 25.18 111.67 18.69 22.81 111.17 19.24 21.83 113.10 18.91 23.21 113.88 17.82 22.49 2 0 16.87-999 ?-999 ?-999 ? CL CL A 170 mASP~B 9 111.04 17.82 23.58 111.61 17.45 24.31 108.81 18.69 23.54 107.92 18.96 22.74 109.65 17.46 23.35 109.19 16.37 24.30 2 0 13.42-999 ?-999 ?-999 ? CL CL A 170 mVAL~B 10 109.10 19.43 24.59 109.89 19.14 25.12 108.39 21.57 23.75 107.40 22.16 23.33 108.28 20.59 24.90 108.66 21.28 26.20 3 0 15.02-999 ?-999 ?-999 ? CL CL A 170 mGLU~B 11 109.58 21.67 23.18 110.25 21.02 23.56 109.24 22.20 20.81 108.64 23.00 20.09 109.89 22.64 22.12 111.40 22.78 21.94 2 0 16.77-999 ?-999 ?-999 ? O4 PEG C 203 mGLN~B 12 109.33 20.91 20.52 109.84 20.36 21.18 107.20 20.57 19.38 106.57 20.98 18.42 108.71 20.40 19.29 109.07 18.94 19.02 2 0 16.20-999 ?-999 ?-999 ? CL CL A 170 mVAL~B 13 106.61 20.28 20.55 107.25 20.01 21.27 104.71 21.82 20.51 103.70 22.16 19.89 105.14 20.37 20.70 104.61 19.74 22.05 3 0 14.24-999 ?-999 ?-999 ? CL CL A 170 mGLY~B 14 105.57 22.70 21.00 106.40 22.29 21.36 105.25 24.59 19.57 104.43 25.43 19.16 105.29 24.13 21.00-999.99-999.99-999.99 1 0 13.24-999 ?-999 ?-999 ? MG MG B 170 mLEU~B 15 106.13 23.96 18.80 106.63 23.23 19.27 105.10 23.87 16.61 104.58 24.59 15.75 106.34 24.32 17.40 107.64 23.70 16.85 3 0 12.59-999 ?-999 ?-999 ? MG MG B 170 mALA~B 16 104.62 22.69 16.95 105.10 22.25 17.71 102.24 22.94 16.58 101.45 23.25 15.70 103.46 22.10 16.26 103.26 20.66 16.64 2 0 13.41-999 ?-999 ?-999 ? MG MG B 170 mASN~B 17 102.15 23.37 17.83 102.91 23.09 18.42 101.08 25.53 17.56 100.09 26.01 17.07 101.01 24.18 18.29 100.98 24.31 19.84 2 0 11.20-999 ?-999 ?-999 ? MG MG B 170 mTHR~B 18 102.29 26.07 17.43 103.02 25.53 17.85 102.13 27.25 15.22 101.44 28.12 14.70 102.50 27.35 16.72 103.96 27.88 16.86 2 0 8.16-999 ?-999 ?-999 ? MG MG B 170 mALA~B 19 102.56 26.17 14.59 103.09 25.56 15.18 100.79 25.77 12.90 100.33 26.07 11.80 102.29 25.89 13.18 103.01 24.62 12.73 2 0 9.77-999 ?-999 ?-999 ? MG MG B 170 mPHE~B 20 100.05 25.34 13.90 100.56 25.27 14.76 97.84 26.33 13.62 97.01 26.52 12.74 98.60 25.01 13.73 98.10 24.13 14.90 3 0 9.04-999 ?-999 ?-999 ? O2 UNL B 201 mTYR~B 21 98.17 27.24 14.52 98.87 26.94 15.17 98.01 29.42 13.36 97.25 30.23 12.81 97.55 28.57 14.54 97.84 29.29 15.86 3 0 6.97-999 ?-999 ?-999 ? MG MG B 170 mGLU~B 22 99.24 29.21 12.95 99.75 28.51 13.44 99.04 29.61 10.56 98.68 30.46 9.77 99.75 30.00 11.84 101.27 29.88 11.69 2 0 6.35-999 ?-999 ?-999 ? MG MG B 170 mALA~B 23 98.80 28.32 10.39 99.09 27.76 11.17 96.79 28.42 9.00 96.35 28.77 7.90 98.16 27.81 9.14 98.04 26.31 9.12 2 0 9.91-999 ?-999 ?-999 ? MG MG B 170 mMETB 24 96.14 28.55 10.13 96.65 28.24 10.93 94.85 30.58 9.82 94.14 31.06 8.97 94.79 29.11 10.17 94.20 28.99 11.55 2 0 7.35-999 ?-999 ?-999 ? O2 UNL B 201 mGLU~B 25 95.75 31.27 10.48 96.24 30.74 11.17 96.09 32.95 8.68 95.47 33.89 8.11 95.97 32.70 10.19 97.20 33.21 10.92 2 0 -7.18-999 ?-999 ?-999 ? MG MG B 170s mARG~B 26 96.89 32.12 8.02 97.20 31.32 8.54 96.43 31.56 5.68 96.67 31.55 4.47 97.25 32.39 6.65 98.75 32.28 6.45 2 0 9.80-999 ?-999 ?-999 ? MG MG B 170 mGLY.B 27 95.44 30.91 6.25 95.43 31.00 7.25 95.07 29.04 4.69 94.70 28.78 3.54 94.44 30.14 5.52-999.99-999.99-999.99 1 0 11.25-999 ?-999 ?-999 ? O2 UNL B 201 mASP~B 28 96.01 28.36 5.31 96.16 28.66 6.25 96.18 25.89 5.02 96.49 25.30 6.05 96.74 27.27 4.66 98.22 27.41 4.98 2 0 12.72-999 ?-999 ?-999 ? O2 UNL B 201 mPHE~B 29 95.33 25.40 4.12 95.35 25.90 3.25 95.31 23.02 4.30 95.11 22.06 5.02 94.48 24.26 4.38 93.33 24.22 3.36 3 0 12.33-999 ?-999 ?-999 ? O2 UNL B 201 mGLU~B 30 96.26 23.05 3.39 96.34 23.91 2.88 97.93 21.60 4.43 98.03 20.45 4.85 97.10 21.90 3.17 98.00 22.09 1.99 2 0 15.17-999 ?-999 ?-999 ? O2 UNL B 201 mTHR~B 31 98.50 22.65 5.01 98.31 23.53 4.58 98.45 22.10 7.37 98.77 21.21 8.13 99.34 22.48 6.20 100.12 23.76 6.58 2 0 13.99-999 ?-999 ?-999 ? O2 UNL B 201 mLEU~B 32 97.32 22.77 7.49 97.14 23.46 6.78 96.01 21.03 8.51 95.96 20.33 9.52 96.42 22.48 8.60 95.19 23.39 8.60 3 0 10.55-999 ?-999 ?-999 ? O2 UNL B 201 mSER~B 33 95.74 20.57 7.30 95.91 21.22 6.55 96.28 18.22 7.56 95.97 17.19 8.14 95.23 19.22 7.10 94.88 18.92 5.63 2 0 -12.74-999 ?-999 ?-999 ? O2 UNL B 201s mSER~B 34 97.53 18.57 7.31 97.62 19.50 6.96 98.99 17.61 9.04 99.66 16.69 9.51 98.66 17.66 7.54 99.89 18.15 6.77 2 0 15.17-999 ?-999 ?-999 ? O2 UNL B 201 mLEU~B 35 98.50 18.61 9.76 97.87 19.20 9.25 97.94 18.01 12.03 98.24 17.68 13.18 98.87 18.81 11.18 98.79 20.26 11.60 3 0 12.98-999 ?-999 ?-999 ? O2 UNL B 201 mTRP~B 36 96.80 17.68 11.45 96.72 18.02 10.51 96.11 15.45 11.89 96.46 15.08 10.79 95.79 16.89 12.15 94.36 17.17 11.69 3 0 12.35-999 ?-999 ?-999 ? O2 UNL B 201 mLEU.B 37 95.97 14.67 12.94 95.67 15.15 13.76 95.36 12.48 11.88 94.21 12.84 11.60 96.23 13.23 12.90 96.00 12.66 14.31 3 0 14.29-999 ?-999 ?-999 ? CL CL A 170 mTHR.B 38 95.96 11.44 11.31 96.95 11.46 11.39 95.63 9.03 11.29 96.74 8.89 11.85 95.25 10.38 10.63 95.60 10.29 9.14 2 0 15.85-999 ?-999 ?-999 ? CL CL A 170 mPRO.B 39 94.73 8.04 11.25 93.85 8.27 10.82 96.22 6.00 11.08 96.82 5.07 11.62 95.07 6.72 11.81 93.75 5.94 11.69 3 0 14.60-999 ?-999 ?-999 ? CL CL A 170 mALA.B 40 96.51 6.46 9.88 95.88 7.16 9.54 98.98 6.40 9.82 99.99 5.69 9.79 97.68 5.96 9.13 97.64 6.45 7.69 2 0 16.48-999 ?-999 ?-999 ? CL CL A 170 mASP.B 41 98.92 7.56 10.46 98.01 7.97 10.41 100.43 7.33 12.37 101.49 7.47 12.99 100.07 8.19 11.17 99.73 9.59 11.68 2 0 14.10-999 ?-999 ?-999 ? CL CL A 170 mLEU.B 42 99.49 6.46 12.69 98.74 6.41 12.03 99.81 4.20 13.48 100.26 3.38 14.28 99.56 5.65 13.89 98.27 5.77 14.72 3 0 11.58-999 ?-999 ?-999 ? CL CL A 170 mGLY.B 43 99.51 3.92 12.22 99.08 4.68 11.73 98.56 1.75 11.44 98.66 0.54 11.24 99.79 2.62 11.60-999.99-999.99-999.99 1 0 14.55-999 ?-999 ?-999 ? CL CL A 170 mVAL.B 44 97.39 2.38 11.54 97.47 3.36 11.72 95.70 1.51 9.91 94.98 0.58 9.54 96.11 1.65 11.39 94.96 2.34 12.17 3 0 15.77-999 ?-999 ?-999 ? CL CL A 170 mPRO.B 51 87.71 0.21 16.01 87.59 0.75 15.18 87.76 0.28 18.49 86.71 0.41 19.13 87.88 -0.58 17.24 89.33 -1.02 17.15 3 0 16.49-999 ?-999 ?-999 ? O1 GOL B 203 mALA.B 52 88.92 0.85 18.80 89.66 0.63 18.16 89.17 3.12 19.41 89.54 4.06 20.09 89.09 1.72 19.96 90.37 1.35 20.71 2 0 14.08-999 ?-999 ?-999 ? CL CL A 170 mASP.B 53 88.79 3.20 18.15 88.38 2.35 17.82 90.27 5.11 17.54 90.32 6.32 17.66 88.94 4.41 17.32 87.78 5.38 17.54 2 0 13.11-999 ?-999 ?-999 ? O3 GOL B 203 mALA.B 54 91.33 4.31 17.61 91.09 3.34 17.65 92.90 5.96 16.64 92.72 5.79 15.44 92.71 4.82 17.63 93.71 3.70 17.35 2 0 11.41-999 ?-999 ?-999 ? CL CL A 170 mGLY.B 55 93.27 7.11 17.17 93.24 7.11 18.17 92.57 9.05 15.69 92.82 9.85 14.80 93.69 8.27 16.36-999.99-999.99-999.99 1 0 11.35-999 ?-999 ?-999 ? CL CL A 170 mVAL.B 56 91.33 8.79 16.09 91.28 8.05 16.76 90.11 10.90 16.26 90.12 10.98 17.48 90.17 9.55 15.58 88.84 8.80 15.79 3 0 11.20-999 ?-999 ?-999 ? O1 GOL B 203 mVAL.B 57 90.06 11.93 15.44 89.93 11.67 14.48 88.81 13.92 16.21 87.76 13.42 15.78 90.18 13.32 15.87 90.92 14.19 14.80 3 0 10.52-999 ?-999 ?-999 ? O3 GOL B 203 mSER^B 58 88.86 14.95 17.03 89.77 15.12 17.39 88.02 17.24 17.57 89.15 17.60 17.77 87.69 15.76 17.37 87.03 15.18 18.62 2 0 7.93-999 ?-999 ?-999 ? O3 GOL B 203 mCYH^B 59 87.03 18.08 17.41 86.13 17.65 17.28 86.06 20.28 17.93 84.92 20.08 17.44 87.24 19.53 17.42 87.46 19.99 15.98 2 0 7.49-999 ?-999 ?-999 ? O1 UNL B 201 mVAL^B 60 86.32 21.17 18.88 87.27 21.18 19.19 85.75 23.49 19.22 86.79 23.92 19.78 85.30 22.07 19.40 84.93 21.82 20.89 3 0 6.22-999 ?-999 ?-999 ? O1 UNL B 201 mHIS.B 61 85.01 24.19 18.36 84.29 23.65 17.92 84.42 26.42 19.14 83.46 25.91 19.70 85.24 25.63 18.11 84.77 26.04 16.70 3 0 -3.55-999 ?-999 ?-999 ? O1 UNL B 201s mPRO.B 62 84.73 27.69 19.33 85.40 28.10 18.71 82.55 28.43 20.26 82.06 28.87 19.22 84.04 28.37 20.44 84.67 29.74 20.44 3 0 4.88-999 ?-999 ?-999 ? O2 GOL B 204s mGLY.B 63 81.85 27.89 21.25 82.44 27.54 21.98 79.77 26.70 20.48 78.54 26.50 20.55 80.40 27.81 21.28-999.99-999.99-999.99 1 0 7.69-999 ?-999 ?-999 ? O2 GOL B 204 mTRP.B 64 80.58 25.96 19.72 81.54 26.23 19.78 79.88 23.54 19.61 80.45 23.30 20.67 80.07 24.86 18.89 80.99 24.52 17.74 3 0 8.05-999 ?-999 ?-999 ? O3 GOL B 204 mPRO.B 65 79.05 22.67 19.04 78.42 23.01 18.35 80.39 20.61 18.96 81.24 21.22 18.31 79.12 21.31 19.47 77.91 20.66 18.81 3 0 7.05-999 ?-999 ?-999 ? C3 GOL B 203 mVAL.B 66 80.46 19.32 19.21 79.63 18.92 19.62 81.64 18.12 17.44 80.64 17.64 16.92 81.65 18.55 18.90 81.73 17.28 19.74 3 0 4.84-999 ?-999 ?-999 ? O3 GOL B 203 mLEU^B 67 82.76 18.30 16.79 83.43 18.85 17.29 83.89 16.52 15.60 84.90 16.60 16.26 82.96 17.73 15.44 83.63 18.78 14.53 3 0 4.73-999 ?-999 ?-999 ? C1 GOL B 203 mSER^B 68 83.54 15.41 15.00 82.69 15.52 14.48 84.71 13.60 13.70 83.91 13.52 12.77 84.30 14.17 15.08 83.48 13.12 15.83 2 0 -4.66-999 ?-999 ?-999 ? O1 GOL B 203s mGLY~B 69 85.98 13.22 13.61 86.50 13.33 14.45 87.07 13.76 11.50 86.56 14.89 11.49 86.53 12.68 12.39-999.99-999.99-999.99 1 0 7.11-999 ?-999 ?-999 ? O1 GOL B 203 mARG~B 70 88.11 13.40 10.77 88.35 12.44 10.88 87.91 15.12 8.95 88.16 16.28 8.66 88.82 14.34 9.90 89.85 13.60 9.04 2 0 -10.15-999 ?-999 ?-999 ? O1 GOL B 203s mGLY~B 71 86.91 14.43 8.41 86.84 13.49 8.75 85.23 16.17 7.98 85.23 17.28 7.42 86.02 15.01 7.42-999.99-999.99-999.99 1 0 9.49-999 ?-999 ?-999 ? O1 GOL B 203 mGLU~B 72 84.58 15.92 9.12 84.66 14.97 9.43 84.73 18.08 10.28 84.42 19.25 10.16 83.81 16.96 9.85 83.10 16.42 11.08 2 0 -7.01-999 ?-999 ?-999 ? O1 GOL B 203s mVAL~B 73 85.89 17.70 10.77 86.06 16.71 10.76 87.34 19.59 10.14 87.39 20.82 10.30 86.81 18.70 11.27 87.97 18.09 12.08 3 0 9.31-999 ?-999 ?-999 ? O1 GOL B 203 mLEU~B 74 87.72 19.00 9.01 87.50 18.02 8.96 87.39 20.60 7.17 87.64 21.75 6.76 88.41 19.77 7.94 89.28 18.86 7.04 3 0 10.77-999 ?-999 ?-999 ? O2 UNL B 201 mARG~B 75 86.21 20.05 7.03 86.13 19.11 7.37 84.91 22.07 7.15 84.65 23.11 6.56 85.13 20.78 6.43 83.83 20.03 6.60 2 0 12.06-999 ?-999 ?-999 ? O1 GOL B 203 mSER~B 76 84.97 21.97 8.46 85.23 21.06 8.79 85.78 24.22 9.16 85.50 25.43 9.20 84.69 23.15 9.32 84.46 22.75 10.79 2 0 8.50-999 ?-999 ?-999 ? O3 GOL B 204 mTYR~B 77 87.01 23.76 8.95 87.08 22.77 8.92 88.10 25.45 7.43 88.41 26.64 7.35 88.14 24.72 8.79 89.49 24.06 9.02 3 0 -7.41-999 ?-999 ?-999 ? O2 UNL B 201s mALA~B 78 87.66 24.74 6.39 87.47 23.78 6.61 86.44 26.44 5.16 86.61 27.57 4.72 87.48 25.33 5.06 87.02 24.29 4.09 2 0 10.89-999 ?-999 ?-999 ? O3 GOL B 204 mLEU~B 79 85.33 26.08 5.76 85.32 25.13 6.06 84.65 28.26 6.76 84.38 29.42 6.38 84.22 27.02 5.95 83.06 26.33 6.65 3 0 9.11-999 ?-999 ?-999 ? O3 GOL B 204 mILE~B 80 85.33 28.01 7.89 85.51 27.04 8.06 86.65 30.02 7.98 86.53 31.25 8.02 85.75 29.10 8.77 86.54 28.63 10.07 3 0 5.95-999 ?-999 ?-999 ? O3 GOL B 204 mMETB 81 87.58 29.42 7.26 87.54 28.42 7.28 87.87 31.01 5.42 88.14 32.21 5.21 88.57 30.18 6.52 89.58 29.24 5.85 2 0 8.66-999 ?-999 ?-999 ? C3 GOL B 204 mALA~B 82 86.94 30.37 4.74 86.77 29.43 5.04 85.45 32.21 4.17 85.21 33.16 3.46 86.24 31.02 3.64 85.31 30.07 2.93 2 0 11.12-999 ?-999 ?-999 ? O1 GOL B 204 mASN~B 83 85.02 32.14 5.40 85.41 31.40 5.95 84.71 34.12 6.82 84.01 34.91 7.49 84.06 33.12 5.89 82.94 32.44 6.63 2 0 9.01-999 ?-999 ?-999 ? O1 GOL B 204 mTHR.B 84 86.04 34.04 6.88 86.40 33.33 6.28 87.85 35.61 6.86 88.75 35.00 6.28 86.87 34.91 7.74 87.67 34.12 8.81 2 0 6.86-999 ?-999 ?-999 ? O1 GOL B 204 mGLU.B 85 87.64 36.91 6.72 86.85 37.25 7.24 89.86 37.88 6.48 90.86 37.82 5.80 88.48 37.74 5.87 87.88 39.13 5.72 2 0 9.69-999 ?-999 ?-999 ? O1 GOL B 204 mTYR^B 86 89.88 38.10 7.79 88.98 38.12 8.21 91.08 37.63 9.85 90.10 37.81 10.57 91.14 38.27 8.51 91.41 39.76 8.68 3 0 8.74-999 ?-999 ?-999 ? O1 GOL B 204 mILE^B 87 92.13 36.91 10.20 92.79 36.77 9.47 93.70 36.30 12.04 94.63 35.89 11.30 92.27 36.39 11.58 91.52 34.99 11.76 3 0 -6.78-999 ?-999 ?-999 ? O1 GOL B 204s mGLN^B 88 93.88 36.76 13.28 93.09 37.22 13.69 94.90 36.02 15.35 93.99 36.46 16.07 95.14 36.58 13.96 95.94 37.89 14.11 2 0 5.32-999 ?-999 ?-999 ? MG MG B 170 mPHE^B 89 95.76 35.07 15.71 96.32 34.72 14.95 97.13 35.09 17.70 98.18 35.10 17.06 95.87 34.57 17.08 95.97 33.07 17.10 3 0 -4.30-999 ?-999 ?-999 ? MG MG B 170s mPHE^B 90 96.97 35.50 18.96 96.01 35.51 19.25 97.90 35.04 21.10 97.10 35.32 21.99 98.03 35.89 19.85 97.93 37.35 20.24 3 0 4.17-999 ?-999 ?-999 ? O4 PEG C 203 mLEU^B 91 98.71 34.00 21.15 99.37 33.94 20.40 99.34 33.58 23.47 100.44 34.15 23.43 98.61 33.05 22.25 99.17 31.68 21.86 3 0 -4.51-999 ?-999 ?-999 ? O4 PEG C 203s mTHR^B 92 98.68 33.36 24.58 97.74 33.05 24.49 99.16 32.45 26.80 98.34 31.58 26.66 99.32 33.58 25.83 98.89 34.90 26.45 2 0 -4.90-999 ?-999 ?-999 ? O4 PEG C 203s mASP^B 93 100.06 32.47 27.75 100.77 33.16 27.59 100.01 30.17 28.45 99.25 29.35 28.96 100.05 31.60 28.91 98.86 31.93 29.74 2 0 8.26-999 ?-999 ?-999 ? O4 PEG C 203 mVAL^B 94 100.84 29.89 27.46 101.39 30.67 27.17 101.55 27.57 27.82 102.65 27.78 28.32 100.92 28.56 26.86 101.71 28.58 25.53 3 0 9.32-999 ?-999 ?-999 ? O4 PEG C 203 mHIS^B 95 100.86 26.48 28.07 99.95 26.43 27.67 101.47 24.07 28.26 100.46 23.59 27.79 101.49 25.44 28.90 100.87 25.43 30.30 3 0 13.04-999 ?-999 ?-999 ? O4 PEG C 203 mVAL^B 96 102.63 23.43 28.30 103.35 23.95 28.75 103.14 20.98 28.73 104.00 21.10 29.59 102.82 22.08 27.72 103.94 22.08 26.64 3 0 14.82-999 ?-999 ?-999 ? CL CL A 170 mSER^B 97 102.41 19.89 28.60 101.71 19.95 27.89 102.77 17.48 28.53 101.86 17.10 27.83 102.62 18.71 29.42 101.44 18.54 30.40 2 0 12.01-999 ?-999 ?-999 ? CL CL A 170 mVAL^B 98 103.95 16.89 28.57 104.61 17.31 29.19 104.30 14.49 28.63 104.96 14.49 29.67 104.24 15.71 27.75 105.55 15.90 26.95 3 0 9.18-999 ?-999 ?-999 ? CL CL A 170 mTHR^B 99 103.54 13.48 28.22 102.99 13.69 27.42 103.58 11.06 27.86 102.60 10.74 27.22 103.53 12.18 28.88 102.25 11.99 29.73 2 0 6.48-999 ?-999 ?-999 ? CL CL A 170 mGLY.B 100 104.74 10.44 27.72 105.47 10.76 28.33 104.74 9.97 25.34 105.55 10.80 24.91 104.90 9.39 26.72-999.99-999.99-999.99 1 0 4.77-999 ?-999 ?-999 ? CL CL A 170 mASP.B 101 103.71 9.55 24.63 103.06 8.98 25.13 102.42 10.86 23.00 102.00 11.10 21.87 103.56 9.90 23.22 103.31 8.66 22.37 2 0 -4.16-999 ?-999 ?-999 ? CL CL A 170s mTHR^B 102 101.91 11.36 24.12 102.30 10.98 24.95 101.32 13.65 24.81 102.01 13.66 25.82 100.87 12.37 24.13 99.57 11.92 24.80 2 0 -4.89-999 ?-999 ?-999 ? CL CL A 170s mALA^B 103 100.88 14.74 24.22 100.37 14.58 23.38 99.85 16.83 24.93 98.95 16.80 24.07 101.15 16.07 24.77 102.16 16.85 23.90 2 0 8.48-999 ?-999 ?-999 ? CL CL A 170 mLEU^B 104 99.77 17.51 26.06 100.55 17.39 26.67 99.10 19.79 26.49 99.99 20.11 27.27 98.62 18.36 26.36 98.00 17.94 27.67 3 0 11.01-999 ?-999 ?-999 ? CL CL A 170 mVAL^B 105 98.46 20.62 25.69 97.76 20.19 25.13 97.50 22.82 25.90 96.55 22.66 25.22 98.75 22.02 25.63 99.22 22.41 24.22 3 0 13.58-999 ?-999 ?-999 ? O3 UNL B 201 mTHR^B 106 97.53 23.65 26.93 98.35 23.54 27.50 97.00 26.03 26.89 98.21 26.31 27.01 96.48 24.63 27.22 96.03 24.59 28.69 2 0 12.26-999 ?-999 ?-999 ? O3 UNL B 201 mCYH^B 107 96.12 26.87 26.39 95.21 26.51 26.20 95.36 29.16 26.09 94.20 28.75 26.04 96.53 28.24 26.15 97.37 28.34 24.87 2 0 10.34-999 ?-999 ?-999 ? O4 PEG C 203 mTHR^B 108 95.71 30.43 26.13 96.68 30.57 26.35 94.91 31.99 24.44 95.98 32.39 24.04 94.75 31.51 25.87 95.03 32.67 26.80 2 0 8.85-999 ?-999 ?-999 ? O4 PEG C 203 mGLU^B 109 93.83 31.89 23.68 93.07 31.43 24.14 93.19 33.77 22.39 92.03 33.94 22.67 93.76 32.38 22.31 92.86 31.48 21.44 2 0 -7.21-999 ?-999 ?-999 ? O3 UNL B 201s mASN^B 110 94.07 34.75 22.24 95.02 34.45 22.29 93.46 36.34 20.53 94.43 36.41 19.75 93.65 36.14 22.03 94.67 37.08 22.60 2 0 3.92-999 ?-999 ?-999 ? O5 PG6 B 202s mILE^B 111 92.20 36.35 20.15 91.57 36.39 20.92 91.28 37.66 18.24 90.46 38.34 18.87 91.77 36.31 18.74 90.65 35.27 18.46 3 0 -4.35-999 ?-999 ?-999 ? O5 PG6 B 202s mLEU^B 112 91.86 38.05 17.10 92.55 37.41 16.76 91.06 38.90 15.06 91.78 38.24 14.32 91.53 39.29 16.42 92.81 40.18 16.31 3 0 -4.76-999 ?-999 ?-999 ? O5 PG6 B 202s mSER^B 113 89.83 39.26 14.73 89.30 39.67 15.47 88.58 40.20 12.81 88.24 41.17 13.49 89.34 39.02 13.38 88.44 37.80 13.35 2 0 6.12-999 ?-999 ?-999 ? O1 GOL B 204 mGLY^B 114 88.33 40.07 11.52 88.64 39.20 11.15 87.01 40.57 9.48 87.50 39.66 8.83 87.65 41.10 10.74-999.99-999.99-999.99 1 0 7.08-999 ?-999 ?-999 ? C3 PEG B 205 mGLY.B 115 85.88 41.17 9.16 85.56 41.84 9.83 85.51 41.77 6.76 86.39 42.64 6.83 85.19 40.84 7.92-999.99-999.99-999.99 1 0 8.39-999 ?-999 ?-999 ? C3 PEG B 205 mPRO.B 116 84.80 41.58 5.65 84.11 40.86 5.68 84.67 43.82 4.76 83.77 44.08 5.56 85.08 42.40 4.50 84.21 41.80 3.41 3 0 8.65-999 ?-999 ?-999 ? O4 PEG B 205 mPRO.B 117 85.32 44.75 4.06 85.97 44.41 3.38 83.78 46.59 3.60 83.37 45.96 2.63 85.05 46.14 4.29 86.27 46.82 3.68 3 0 6.83-999 ?-999 ?-999 ? O4 PEG B 205 mPRO.B 118 83.15 47.66 4.10 83.64 48.04 4.88 82.13 48.74 2.22 81.21 48.80 1.43 81.92 48.24 3.61 81.73 49.45 4.52 3 0 9.42-999 ?-999 ?-999 ? C4 PEG B 205 mASP.B 119 83.36 49.12 1.94 83.99 49.12 2.71 85.21 49.57 0.30 86.03 49.16 1.11 83.72 49.50 0.58 83.13 50.85 0.24 2 0 9.88-999 ?-999 ?-999 ? O4 PEG B 205 mASP.B 120 85.49 50.11 -0.87 84.70 50.53 -1.31 87.76 50.99 -0.67 88.96 50.90 -0.82 86.83 50.09 -1.45 86.81 50.54 -2.93 2 0 9.86-999 ?-999 ?-999 ? O4 PEG B 205 mSER.B 121 87.19 51.86 0.17 86.20 51.76 0.23 88.67 52.24 2.15 89.56 52.81 2.77 88.01 52.86 0.91 87.18 54.08 1.34 2 0 8.42-999 ?-999 ?-999 ? O4 PEG B 205 mASP.B 122 88.21 51.06 2.52 87.44 50.72 1.97 89.30 49.01 3.26 88.70 48.28 2.46 88.80 50.36 3.65 87.81 50.11 4.78 2 0 4.73-999 ?-999 ?-999 ? O4 PEG B 205 mGLU.B 123 90.33 48.64 3.99 90.63 49.37 4.62 90.14 46.21 4.50 89.98 45.13 3.92 90.98 47.33 3.92 92.28 47.43 4.68 2 0 3.60-999 ?-999 ?-999 ? O4 PEG B 205s mLEU.B 124 89.65 46.46 5.70 89.95 47.32 6.10 87.55 46.20 6.96 87.45 47.41 7.11 88.74 45.54 6.35 89.42 44.82 7.51 3 0 -3.54-999 ?-999 ?-999 ? O4 PEG B 205s mGLY.B 125 86.66 45.34 7.40 86.81 44.39 7.10 86.12 46.01 9.64 87.32 45.86 9.88 85.57 45.74 8.25-999.99-999.99-999.99 1 0 -4.62-999 ?-999 ?-999 ? C3 PEG B 205s mPRO.B 126 85.25 46.37 10.58 84.30 46.48 10.29 86.33 45.32 12.47 85.98 44.23 12.09 85.72 46.58 11.92 84.45 46.96 12.70 3 0 4.57-999 ?-999 ?-999 ? C3 PEG B 205 mLEU^B 127 87.28 45.50 13.34 87.51 46.46 13.50 87.21 44.02 15.29 86.68 44.89 16.00 87.92 44.38 14.00 89.38 44.67 14.30 3 0 -5.43-999 ?-999 ?-999 ? O2 PEG B 205s mVAL^B 128 87.20 42.72 15.55 87.64 42.17 14.84 87.63 41.29 17.50 88.35 40.52 16.90 86.62 42.16 16.76 85.41 41.24 16.42 3 0 7.47-999 ?-999 ?-999 ? C5 PG6 B 202 mGLY^B 129 87.67 41.42 18.81 87.09 42.16 19.15 87.69 39.49 20.39 86.51 39.74 20.70 88.50 40.52 19.64-999.99-999.99-999.99 1 0 4.20-999 ?-999 ?-999 ? C10 PG6 B 202 mGLN^B 130 88.30 38.33 20.63 89.17 38.25 20.13 88.81 36.77 22.45 89.97 36.56 22.06 87.77 37.28 21.51 87.32 36.04 20.73 2 0 4.19-999 ?-999 ?-999 ? CL CL B 171s mLEU^B 131 88.34 36.50 23.66 87.40 36.81 23.79 88.56 34.40 24.79 87.40 34.17 25.13 89.10 35.82 24.71 88.94 36.51 26.05 3 0 4.24-999 ?-999 ?-999 ? CL CL B 171 mVAL^B 132 89.45 33.49 24.45 90.37 33.87 24.32 90.33 31.35 24.95 91.42 31.88 25.05 89.16 32.09 24.27 89.02 31.74 22.75 3 0 5.68-999 ?-999 ?-999 ? CL CL B 171 mVAL^B 133 90.05 30.19 25.49 89.07 30.00 25.53 90.92 27.92 25.25 89.83 27.57 24.81 91.08 29.28 25.98 91.02 29.11 27.51 3 0 8.45-999 ?-999 ?-999 ? O3 UNL B 201 mALA^B 134 92.04 27.23 25.08 92.85 27.67 25.47 92.87 24.91 25.09 93.90 25.18 25.74 92.07 25.95 24.37 92.61 26.09 22.91 2 0 7.52-999 ?-999 ?-999 ? O3 UNL B 201 mTHR^B 135 92.35 23.69 24.96 91.39 23.68 24.66 93.35 21.71 23.94 92.43 21.18 23.31 93.11 22.50 25.24 92.40 21.61 26.24 2 0 10.19-999 ?-999 ?-999 ? O3 UNL B 201 mASN^B 136 94.63 21.62 23.58 95.25 22.10 24.20 95.85 19.66 22.79 96.81 19.75 23.57 95.06 20.89 22.39 95.95 21.75 21.49 2 0 10.35-999 ?-999 ?-999 ? O3 UNL B 201 mVAL^B 137 95.45 18.53 22.23 94.69 18.65 21.58 96.78 16.77 21.27 96.15 16.57 20.23 96.06 17.23 22.52 94.99 16.17 22.91 3 0 11.04-999 ?-999 ?-999 ? CL CL A 170 mPHE^B 138 98.09 16.63 21.40 98.42 16.88 22.31 99.44 14.76 20.60 99.52 14.25 21.74 98.96 16.16 20.34 100.22 17.05 20.15 3 0 10.01-999 ?-999 ?-999 ? CL CL A 170 mARG^B 139 99.83 14.18 19.50 99.81 14.79 18.71 101.55 12.66 18.63 101.72 13.21 17.53 100.24 12.80 19.42 99.10 12.04 18.75 2 0 -7.81-999 ?-999 ?-999 ? CL CL A 170s mARG^B 140 102.49 11.96 19.24 102.21 11.65 20.16 103.62 10.70 17.45 103.01 9.64 17.57 103.79 11.66 18.63 104.74 11.07 19.70 2 0 8.33-999 ?-999 ?-999 ? CL CL A 170 mTHR^B 141 104.12 11.12 16.31 104.53 12.03 16.38 105.43 10.44 14.38 106.21 11.34 14.68 104.08 10.32 15.07 102.98 10.81 14.06 2 0 11.05-999 ?-999 ?-999 ? CL CL A 170 mPRO.B 142 105.73 9.53 13.44 105.05 8.83 13.24 107.21 10.93 12.03 108.32 11.26 11.63 107.03 9.65 12.81 107.06 8.46 11.85 3 0 14.09-999 ?-999 ?-999 ? CL CL A 170 mASP.B 143 106.12 11.65 11.81 105.31 11.31 12.29 106.00 14.07 11.77 105.76 15.16 11.25 106.17 12.84 10.94 105.07 12.79 9.89 2 0 16.17-999 ?-999 ?-999 ? CL CL A 170 mGLY^B 144 106.12 13.86 13.06 106.30 12.91 13.29 104.75 14.79 14.88 104.01 13.81 14.78 105.99 14.92 14.04-999.99-999.99-999.99 1 0 14.37-999 ?-999 ?-999 ? CL CL A 170 mTRP^B 145 104.54 15.82 15.68 105.25 16.53 15.60 102.24 16.38 15.77 102.31 17.35 15.01 103.42 15.94 16.58 103.71 16.91 17.75 3 0 12.31-999 ?-999 ?-999 ? CL CL A 170 mLYS^B 146 101.17 15.63 15.95 101.28 14.91 16.64 98.80 15.99 16.17 98.77 15.36 17.22 99.94 15.83 15.20 99.67 14.64 14.28 2 0 13.00-999 ?-999 ?-999 ? CL CL A 170 mLEU^B 147 97.88 16.85 15.80 98.06 17.27 14.91 95.76 15.99 16.63 95.46 15.39 15.62 96.70 17.15 16.61 95.94 18.35 16.10 3 0 12.19-999 ?-999 ?-999 ? O2 UNL B 201 mTRP^B 148 95.31 15.67 17.84 95.74 16.20 18.57 92.94 15.31 18.45 91.88 14.91 18.03 94.29 14.65 18.08 94.80 13.73 19.17 3 0 11.93-999 ?-999 ?-999 ? CL CL A 170 mSER^B 149 93.03 16.34 19.27 93.97 16.52 19.56 92.25 18.59 19.82 93.29 18.91 20.31 91.88 17.13 19.70 91.41 16.65 21.06 2 0 10.76-999 ?-999 ?-999 ? O1 UNL B 201 mHIS^B 150 91.35 19.44 19.39 90.64 19.02 18.81 90.03 21.18 20.33 89.00 20.95 19.74 91.36 20.84 19.72 91.55 21.66 18.43 3 0 -7.32-999 ?-999 ?-999 ? O1 UNL B 201s mHIS^B 151 90.06 21.73 21.52 90.97 21.79 21.92 89.01 23.60 22.65 89.86 23.89 23.49 88.82 22.20 22.18 88.47 21.26 23.34 3 0 7.04-999 ?-999 ?-999 ? O1 UNL B 201 mALA^B 152 88.23 24.49 22.07 87.58 24.08 21.43 86.99 26.41 22.83 85.90 25.91 22.41 88.31 25.92 22.34 88.71 26.67 21.12 2 0 5.46-999 ?-999 ?-999 ? O1 UNL B 201 mSER^B 153 87.07 27.38 23.73 87.99 27.71 23.91 86.03 29.38 24.81 87.14 29.81 25.14 85.88 27.92 24.38 85.53 27.05 25.61 2 0 7.85-999 ?-999 ?-999 ? O3 UNL B 201 mPRO^B 154 84.92 30.15 24.76 84.11 29.74 24.36 85.15 31.56 26.76 84.67 30.74 27.52 84.94 31.50 25.27 83.55 32.04 24.88 3 0 4.47-999 ?-999 ?-999 ? CL CL B 171 mVAL.B 155 85.89 32.56 27.18 86.39 33.03 26.45 84.85 33.94 28.79 84.94 35.03 28.26 85.93 32.90 28.59 87.31 33.47 28.98 3 0 5.39-999 ?-999 ?-999 ? CL CL B 171 mLEU.B 156 83.80 33.55 29.51 83.93 32.65 29.93 82.44 35.08 31.02 82.67 34.51 32.09 82.57 34.35 29.67 81.35 33.45 29.51 3 0 6.13-999 ?-999 ?-999 ? CL CL B 171 mALA.B 157 82.07 36.36 30.95 81.96 36.70 30.02 80.62 36.69 32.95 80.57 36.80 34.19 81.86 37.16 32.19 81.77 38.67 31.89 2 0 8.64-999 ?-999 ?-999 ? CL CL B 171 mTHR~C 5 93.13 54.15 -18.48 94.02 53.99 -18.89 91.98 54.93 -16.43 92.86 54.47 -15.70 91.79 54.39 -17.85 90.92 53.10 -17.75 2 0 15.03-999 ?-999 ?-999 ? CL CL C 171 mPRO~C 6 91.15 55.92 -16.05 90.56 56.27 -16.77 90.80 55.32 -13.70 91.43 55.17 -12.68 91.15 56.43 -14.68 90.03 57.47 -14.71 3 0 13.79-999 ?-999 ?-999 ? CL CL C 171 mASP~C 7 89.76 54.57 -14.04 89.34 54.84 -14.91 90.44 52.47 -13.01 90.66 51.95 -11.91 89.31 53.47 -13.20 88.06 52.79 -13.79 2 0 17.06-999 ?-999 ?-999 ? CL CL C 171 mTHR~C 8 91.21 52.26 -14.07 90.95 52.81 -14.87 93.48 51.86 -13.26 94.08 51.18 -12.46 92.31 51.30 -14.06 92.84 50.95 -15.46 2 0 16.48-999 ?-999 ?-999 ? CL CL C 171 mASP~C 9 93.78 53.12 -13.52 93.22 53.53 -14.24 94.60 53.81 -11.30 95.47 53.50 -10.51 94.85 53.84 -12.82 94.95 55.29 -13.27 2 0 12.99-999 ?-999 ?-999 ? CL CL C 171 mVAL~C 10 93.38 54.15 -10.93 92.77 54.40 -11.68 93.21 52.76 -8.92 93.75 52.64 -7.83 93.00 54.15 -9.52 91.54 54.63 -9.30 3 0 14.60-999 ?-999 ?-999 ? CL CL C 171 mGLU~C 11 92.85 51.71 -9.66 92.48 51.96 -10.56 94.46 49.95 -9.04 94.88 49.31 -8.07 92.99 50.33 -9.17 92.24 49.31 -10.06 2 0 16.82-999 ?-999 ?-999 ? MG MG C 170 mGLN~C 12 95.26 50.37 -10.01 94.81 50.94 -10.69 97.48 50.72 -8.94 98.39 50.17 -8.34 96.69 49.99 -10.03 97.31 50.24 -11.40 2 0 15.94-999 ?-999 ?-999 ? CL CL C 171 mVAL~C 13 97.12 51.97 -8.68 96.41 52.31 -9.31 97.32 52.12 -6.26 98.11 52.03 -5.35 97.72 52.75 -7.58 97.28 54.23 -7.62 3 0 14.07-999 ?-999 ?-999 ? CL CL C 171 mGLY~C 14 96.10 51.65 -6.16 95.56 51.74 -7.00 96.36 49.76 -4.59 96.61 49.45 -3.43 95.60 51.04 -4.93-999.99-999.99-999.99 1 0 12.78-999 ?-999 ?-999 ? MG MG C 170 mLEU~C 15 96.75 49.07 -5.63 96.57 49.52 -6.50 98.79 48.02 -5.02 99.27 47.36 -4.10 97.39 47.76 -5.51 97.38 46.97 -6.84 3 0 12.10-999 ?-999 ?-999 ? MG MG C 170 mALA~C 16 99.40 49.06 -5.58 98.84 49.55 -6.25 100.83 49.92 -3.78 101.74 49.60 -3.02 100.78 49.43 -5.22 101.36 50.52 -6.21 2 0 12.87-999 ?-999 ?-999 ? MG MG C 170 mASN~C 17 99.82 50.70 -3.41 99.13 50.85 -4.12 99.67 50.12 -1.06 100.33 50.08 -0.02 99.74 51.26 -2.06 98.49 52.12 -1.92 2 0 10.73-999 ?-999 ?-999 ? MG MG C 170 mTHR~C 18 98.81 49.19 -1.41 98.34 49.41 -2.27 99.76 47.10 -0.44 99.93 46.55 0.64 98.57 47.98 -0.64 97.49 47.11 -1.33 2 0 7.67-999 ?-999 ?-999 ? MG MG C 170 mALA~C 19 100.57 47.03 -1.48 100.30 47.64 -2.23 102.84 46.72 -0.68 103.72 46.03 -0.13 101.74 46.15 -1.53 102.21 46.01 -3.00 2 0 9.19-999 ?-999 ?-999 ? MG MG C 170 mPHE~C 20 102.78 48.03 -0.57 102.01 48.43 -1.07 103.63 48.38 1.69 104.55 47.88 2.33 103.74 48.82 0.23 103.41 50.32 0.06 3 0 8.49-999 ?-999 ?-999 ? O3 UNL C 201 mTYR~C 21 102.44 48.58 2.21 101.81 49.02 1.57 102.30 46.70 3.87 102.85 46.35 4.89 102.10 48.18 3.58 100.69 48.62 3.93 3 0 6.52-999 ?-999 ?-999 ? MG MG C 170 mGLU~C 22 101.87 45.85 2.94 101.47 46.28 2.14 103.45 43.97 3.18 103.81 43.08 3.91 102.00 44.40 3.12 101.32 43.62 1.98 2 0 5.94-999 ?-999 ?-999 ? MG MG C 170 mALA~C 23 104.28 44.63 2.39 103.85 45.34 1.83 106.32 44.59 3.75 107.21 43.88 4.25 105.72 44.32 2.36 106.41 45.16 1.33 2 0 9.57-999 ?-999 ?-999 ? MG MG C 170 mMETC 24 105.78 45.65 4.33 105.10 46.10 3.76 105.69 45.09 6.71 106.42 44.71 7.60 106.14 46.11 5.66 105.43 47.45 5.93 2 0 7.33-999 ?-999 ?-999 ? O3 UNL C 201 mGLU~C 25 104.45 44.68 6.58 103.95 45.08 5.80 104.68 42.44 7.57 104.81 41.82 8.63 103.88 43.72 7.51 102.45 43.38 7.14 2 0 -7.08-999 ?-999 ?-999 ? MG MG C 170s mARG~C 26 105.22 42.03 6.43 105.16 42.66 5.66 107.33 40.85 6.41 108.04 39.87 6.33 105.83 40.73 6.40 105.28 39.85 5.27 2 0 9.82-999 ?-999 ?-999 ? MG MG C 170 mGLY.C 27 107.78 42.07 6.59 107.07 42.77 6.59 109.96 42.09 5.48 111.12 41.69 5.50 109.19 42.35 6.75-999.99-999.99-999.99 1 0 11.40-999 ?-999 ?-999 ? O3 UNL C 201 mASP~C 28 109.31 42.33 4.36 108.41 42.74 4.49 110.63 43.22 2.50 110.07 44.06 1.79 109.89 42.01 3.06 108.79 41.50 2.13 2 0 12.58-999 ?-999 ?-999 ? O3 UNL C 201 mPHE~C 29 111.90 43.32 2.89 112.24 42.55 3.43 112.87 44.55 1.04 112.78 45.61 0.47 112.71 44.48 2.55 114.07 44.50 3.27 3 0 11.94-999 ?-999 ?-999 ? O3 UNL C 201 mGLU~C 30 113.06 43.41 0.38 112.99 42.59 0.94 112.16 44.06 -1.86 112.37 44.87 -2.74 113.33 43.44 -1.07 113.65 42.06 -1.64 2 0 14.70-999 ?-999 ?-999 ? O3 UNL C 201 mTHR~C 31 110.95 43.65 -1.51 110.94 43.02 -0.73 109.54 45.54 -1.93 109.20 46.38 -2.80 109.76 44.08 -2.23 108.50 43.27 -1.80 2 0 13.60-999 ?-999 ?-999 ? O3 UNL C 201 mLEU~C 32 109.76 45.86 -0.67 110.04 45.10 -0.09 110.53 48.13 -0.98 110.15 49.22 -1.44 109.60 47.23 -0.22 109.87 47.37 1.26 3 0 10.11-999 ?-999 ?-999 ? O3 UNL C 201 mSER~C 33 111.76 47.66 -1.10 111.90 46.77 -0.67 112.44 48.65 -3.26 112.77 49.69 -3.82 112.79 48.42 -1.80 114.13 47.67 -1.78 2 0 12.15-999 ?-999 ?-999 ? O3 UNL C 201 mSER~C 34 111.82 47.64 -3.85 111.61 46.88 -3.24 110.35 48.58 -5.57 110.10 48.92 -6.71 111.49 47.65 -5.28 111.10 46.26 -5.76 2 0 14.61-999 ?-999 ?-999 ? O3 UNL C 201 mLEU~C 35 109.67 49.01 -4.51 110.08 48.73 -3.64 108.78 51.32 -4.63 107.94 52.14 -4.96 108.46 49.83 -4.62 107.48 49.51 -3.49 3 0 12.41-999 ?-999 ?-999 ? O3 UNL C 201 mTRP.C 36 110.00 51.64 -4.24 110.57 50.86 -3.99 111.08 53.42 -5.51 111.94 52.74 -6.02 110.45 53.04 -4.20 111.45 53.31 -3.06 3 0 12.07-999 ?-999 ?-999 ? O3 UNL C 201 mLEU.C 37 110.62 54.55 -6.01 109.88 54.96 -5.47 112.65 55.24 -7.21 113.27 55.45 -6.18 111.14 55.15 -7.22 110.53 56.56 -7.38 3 0 14.34-999 ?-999 ?-999 ? CL CL C 171 mTHR~C 38 113.24 55.07 -8.38 112.62 54.68 -9.07 114.68 56.31 -9.89 113.84 56.16 -10.77 114.65 55.42 -8.64 115.51 54.20 -8.99 2 0 16.01-999 ?-999 ?-999 ? CL CL C 171 mPRO~C 39 115.67 57.21 -10.01 116.37 57.24 -9.30 115.78 57.28 -12.52 115.32 57.72 -13.60 115.60 58.06 -11.23 116.72 59.08 -11.03 3 0 14.80-999 ?-999 ?-999 ? CL CL C 171 mALA~C 40 116.40 56.12 -12.40 116.75 55.94 -11.48 115.18 54.72 -14.07 115.03 54.38 -15.24 116.55 55.20 -13.54 117.40 53.99 -13.14 2 0 16.76-999 ?-999 ?-999 ? CL CL C 171 mASP~C 41 114.18 54.74 -13.18 114.48 55.07 -12.28 112.24 55.30 -14.48 111.30 55.02 -15.25 112.80 54.31 -13.49 111.89 54.32 -12.25 2 0 14.36-999 ?-999 ?-999 ? CL CL C 171 mLEU~C 42 112.88 56.46 -14.45 113.67 56.45 -13.85 113.32 57.85 -16.46 112.96 58.58 -17.39 112.45 57.65 -15.21 112.49 58.90 -14.32 3 0 12.03-999 ?-999 ?-999 ? CL CL C 171 mGLY.C 43 114.46 57.19 -16.47 114.65 56.68 -15.63 116.42 58.29 -17.39 117.16 58.67 -18.32 115.36 57.24 -17.62-999.99-999.99-999.99 1 0 15.10-999 ?-999 ?-999 ? CL CL C 171 mVAL.C 44 116.48 58.74 -16.14 115.75 58.39 -15.55 118.86 58.96 -15.51 119.03 57.78 -15.87 117.52 59.68 -15.68 117.15 60.38 -14.33 3 0 15.81-999 ?-999 ?-999 ? CL CL C 171 mASP.C 45 119.83 59.68 -14.96 119.53 60.58 -14.66 122.11 60.08 -14.00 123.34 60.03 -14.12 121.20 59.15 -14.81 121.81 58.86 -16.19 2 0 19.43-999 ?-999 ?-999 ? CL CL C 171 mPRO.C 51 120.12 67.60 -11.64 120.90 67.23 -11.13 118.12 69.15 -11.61 118.58 70.19 -11.10 118.99 68.14 -12.38 118.11 66.89 -12.66 3 0 17.05-999 ?-999 ?-999 ? CL CL C 171 mALA.C 52 116.83 68.80 -11.66 116.66 68.10 -12.36 115.39 68.17 -9.91 114.27 68.03 -9.45 115.76 69.33 -10.82 114.58 69.76 -11.69 2 0 14.59-999 ?-999 ?-999 ? CL CL C 171 mASP.C 53 116.39 67.32 -9.72 117.21 67.59 -10.23 115.18 65.20 -9.12 114.62 64.63 -8.20 116.34 66.13 -8.85 116.34 66.51 -7.38 2 0 14.94-999 ?-999 ?-999 ? CL CL C 171 mALA.C 54 114.84 65.10 -10.40 115.34 65.74 -10.99 113.93 62.77 -10.27 114.99 62.10 -10.27 113.84 64.15 -10.91 113.93 64.03 -12.45 2 0 11.81-999 ?-999 ?-999 ? CL CL C 171 mGLY.C 55 112.79 62.36 -9.73 112.06 63.05 -9.77 113.29 60.80 -7.80 113.31 59.67 -7.32 112.61 61.03 -9.14-999.99-999.99-999.99 1 0 11.74-999 ?-999 ?-999 ? CL CL C 171 mVAL.C 56 113.85 61.86 -7.22 113.78 62.67 -7.80 113.48 61.73 -4.71 112.69 62.62 -4.47 114.50 61.83 -5.87 115.42 63.05 -5.62 3 0 14.64-999 ?-999 ?-999 ? O1 GOL C 202 mVAL.C 57 113.55 60.62 -4.01 114.38 60.08 -4.19 112.71 60.83 -1.67 113.78 61.35 -1.33 112.53 60.21 -3.06 112.40 58.66 -2.96 3 0 12.36-999 ?-999 ?-999 ? O1 GOL C 202 mSER^C 58 111.61 60.83 -0.92 110.78 60.55 -1.40 110.57 60.53 1.37 109.59 60.01 0.92 111.63 61.22 0.50 111.51 62.73 0.68 2 0 10.52-999 ?-999 ?-999 ? O1 GOL C 202 mCYH^C 59 110.85 60.59 2.65 111.62 61.19 2.87 110.09 60.60 4.99 111.13 61.04 5.50 110.12 59.87 3.64 110.81 58.51 3.86 2 0 7.70-999 ?-999 ?-999 ? O1 UNL C 201 mVAL^C 60 108.90 60.65 5.55 108.17 60.33 4.94 107.85 60.05 7.65 106.68 59.82 7.36 108.66 61.12 6.91 107.93 62.50 6.98 3 0 6.53-999 ?-999 ?-999 ? O1 UNL C 201 mHIS.C 61 108.52 59.40 8.61 109.49 59.63 8.63 107.25 59.25 10.70 107.65 60.36 10.98 107.89 58.45 9.54 108.96 57.47 10.10 3 0 -3.82-999 ?-999 ?-999 ? O1 UNL C 201s mPRO.C 62 106.25 58.67 11.39 106.04 57.72 11.13 106.49 60.03 13.46 107.26 59.35 14.13 105.55 59.40 12.44 104.67 58.31 13.06 3 0 -5.83-999 ?-999 ?-999 ? O1 UNL C 201s mGLY.C 63 106.46 61.36 13.51 105.81 61.76 12.86 108.73 62.39 14.05 109.49 63.01 14.80 107.29 62.16 14.43-999.99-999.99-999.99 1 0 9.25-999 ?-999 ?-999 ? O1 UNL C 201 mTRP.C 64 109.12 61.91 12.87 108.41 61.45 12.34 110.78 63.32 11.62 109.88 63.99 11.11 110.51 62.05 12.45 110.96 60.90 11.57 3 0 9.05-999 ?-999 ?-999 ? O1 UNL C 201 mPRO.C 65 112.06 63.64 11.47 112.71 63.17 12.07 112.35 63.97 9.07 111.97 62.78 8.91 112.43 64.61 10.47 113.87 64.99 10.83 3 0 9.63-999 ?-999 ?-999 ? C1 GOL C 202 mVAL.C 66 112.70 64.77 8.07 113.04 65.66 8.36 113.81 63.50 6.33 114.94 63.87 6.61 112.58 64.33 6.68 112.51 65.48 5.70 3 0 9.36-999 ?-999 ?-999 ? C1 GOL C 202 mLEU^C 67 113.57 62.38 5.68 112.61 62.12 5.66 114.61 61.82 3.54 113.55 61.72 2.94 114.68 61.63 5.05 114.51 60.15 5.36 3 0 -6.49-999 ?-999 ?-999 ? O1 GOL C 202s mSER^C 68 115.74 62.14 2.95 116.52 62.19 3.58 116.81 61.50 0.78 117.88 61.23 1.25 115.83 62.42 1.51 116.26 63.86 1.28 2 0 8.50-999 ?-999 ?-999 ? O1 GOL C 202 mGLY~C 69 116.39 61.03 -0.38 115.50 61.38 -0.67 116.97 58.64 -0.79 116.68 58.33 0.35 117.20 60.09 -1.16-999.99-999.99-999.99 1 0 9.20-999 ?-999 ?-999 ? O1 GOL C 202 mARG~C 70 117.08 57.78 -1.78 117.41 58.19 -2.63 117.57 55.73 -0.50 117.11 54.89 0.27 116.73 56.35 -1.63 117.00 55.58 -2.93 2 0 9.10-999 ?-999 ?-999 ? O1 GOL C 202 mGLY~C 71 118.81 56.19 -0.40 119.02 56.92 -1.06 119.24 55.91 2.01 119.15 55.00 2.83 119.76 55.67 0.60-999.99-999.99-999.99 1 0 6.98-999 ?-999 ?-999 ? O1 GOL C 202 mGLU~C 72 118.87 57.17 2.27 118.92 57.81 1.50 117.14 56.79 3.90 116.92 56.32 5.00 118.43 57.52 3.61 118.27 59.02 3.80 2 0 -3.81-999 ?-999 ?-999 ? O1 GOL C 202s mVAL~C 73 116.30 56.69 2.87 116.70 56.97 2.00 114.93 54.69 3.30 114.30 54.22 4.26 114.93 56.20 3.01 114.01 56.53 1.78 3 0 5.46-999 ?-999 ?-999 ? O1 GOL C 202 mLEU~C 74 115.66 53.95 2.48 116.13 54.48 1.77 116.42 52.11 3.92 116.04 51.18 4.58 115.74 52.49 2.61 116.48 51.87 1.41 3 0 6.80-999 ?-999 ?-999 ? O1 GOL C 202 mARG~C 75 117.47 52.85 4.27 117.74 53.54 3.60 117.18 52.72 6.73 117.29 51.95 7.67 118.14 52.63 5.55 119.28 53.62 5.75 2 0 4.45-999 ?-999 ?-999 ? O1 GOL C 202s mSER~C 76 116.25 53.67 6.68 116.24 54.23 5.85 114.41 52.64 7.84 114.08 52.15 8.93 115.32 53.85 7.80 114.54 55.18 7.71 2 0 -3.48-999 ?-999 ?-999 ? O2 GOL C 202s mTYR~C 77 113.99 52.14 6.67 114.34 52.63 5.87 113.78 49.67 7.10 113.18 48.81 7.75 113.09 50.95 6.62 112.48 50.70 5.23 3 0 -7.13-999 ?-999 ?-999 ? O2 GOL C 202s mALA~C 78 115.04 49.56 6.76 115.38 50.33 6.21 115.89 48.39 8.70 115.61 47.38 9.33 115.84 48.40 7.17 117.22 48.46 6.59 2 0 7.80-999 ?-999 ?-999 ? O2 GOL C 202 mLEU~C 79 116.14 49.55 9.30 116.28 50.30 8.65 114.86 49.45 11.43 114.75 48.74 12.43 116.20 49.70 10.76 116.64 51.11 11.13 3 0 5.91-999 ?-999 ?-999 ? O2 GOL C 202s mILE~C 80 113.83 50.06 10.88 114.04 50.58 10.05 112.05 48.51 11.47 111.55 47.96 12.44 112.50 49.96 11.48 111.43 50.75 10.68 3 0 7.46-999 ?-999 ?-999 ? O2 GOL C 202 mMETC 81 112.19 47.93 10.30 112.58 48.53 9.60 112.58 45.59 10.99 112.04 44.60 11.43 111.82 46.54 10.08 112.00 46.15 8.60 2 0 9.39-999 ?-999 ?-999 ? O3 UNL C 201 mALA~C 82 113.83 45.91 11.28 114.12 46.81 10.96 114.24 45.04 13.48 114.35 44.10 14.24 114.67 44.95 12.05 116.17 45.27 11.93 2 0 11.02-999 ?-999 ?-999 ? O2 GOL C 202 mASN~C 83 113.69 46.19 13.82 113.50 46.80 13.05 111.95 46.34 15.55 111.54 46.63 16.67 113.41 46.53 15.19 113.87 47.95 15.51 2 0 -11.01-999 ?-999 ?-999 ? O2 GOL C 202s mTHR.C 84 111.20 45.81 14.60 111.69 45.58 13.76 109.49 44.13 14.79 109.72 43.45 13.80 109.78 45.60 14.80 108.94 46.30 13.70 2 0 11.55-999 ?-999 ?-999 ? O3 UNL C 201 mGLU.C 85 108.95 43.65 15.90 108.75 44.35 16.58 107.44 41.79 15.32 107.35 40.74 14.68 108.69 42.19 16.07 108.52 41.86 17.55 2 0 10.89-999 ?-999 ?-999 ? C4 PEG C 203 mTYR^C 86 106.47 42.68 15.41 106.73 43.49 15.93 104.46 43.78 14.46 104.33 44.69 15.29 105.15 42.48 14.81 104.27 41.67 15.78 3 0 9.16-999 ?-999 ?-999 ? MG MG B 170 mILE^C 87 104.03 43.87 13.20 104.28 43.08 12.63 102.14 44.63 11.76 102.29 43.76 10.92 103.25 45.02 12.73 104.17 46.12 12.13 3 0 8.94-999 ?-999 ?-999 ? MG MG C 170 mGLN^C 88 101.01 45.31 11.91 101.01 45.92 12.70 99.31 46.53 10.76 99.18 47.31 11.67 99.88 45.18 11.00 98.78 44.28 11.56 2 0 5.49-999 ?-999 ?-999 ? MG MG C 170 mPHE^C 89 99.01 46.78 9.51 99.29 46.05 8.89 96.94 47.65 8.65 96.72 46.68 7.91 98.32 48.01 9.08 99.03 48.69 7.92 3 0 -4.22-999 ?-999 ?-999 ? MG MG C 170s mPHE^C 90 95.99 48.41 9.16 96.32 48.99 9.91 94.24 49.78 8.18 93.88 50.69 8.94 94.61 48.40 8.69 93.64 47.97 9.80 3 0 4.06-999 ?-999 ?-999 ? O4 PEG B 205 mLEU^C 91 94.31 49.92 6.86 94.56 49.09 6.38 92.56 51.46 6.15 91.77 50.58 5.80 94.04 51.21 6.20 94.58 51.24 4.79 3 0 -4.58-999 ?-999 ?-999 ? O4 PEG B 205s mTHR^C 92 92.20 52.68 6.51 92.93 53.20 6.94 90.87 54.56 5.60 91.88 55.26 5.59 90.84 53.19 6.29 90.05 53.31 7.61 2 0 -4.99-999 ?-999 ?-999 ? C4 PEG B 205s mASP^C 93 89.75 54.90 5.00 89.07 54.17 4.95 90.53 56.49 3.33 91.04 57.61 3.18 89.58 56.25 4.48 89.94 57.31 5.53 2 0 8.48-999 ?-999 ?-999 ? C4 PEG B 205 mVAL^C 94 90.84 55.44 2.59 90.38 54.59 2.85 91.16 56.36 0.33 90.10 56.04 -0.19 91.77 55.55 1.48 92.29 54.19 0.97 3 0 9.45-999 ?-999 ?-999 ? O4 PEG B 205 mHIS^C 95 91.85 57.44 -0.04 92.64 57.64 0.53 92.56 58.33 -2.20 93.66 58.63 -1.86 91.45 58.24 -1.19 90.99 59.65 -0.80 3 0 13.19-999 ?-999 ?-999 ? O4 PEG B 205 mVAL^C 96 92.24 58.10 -3.46 91.27 57.88 -3.58 92.84 59.24 -5.55 91.70 59.32 -6.02 93.21 58.18 -4.56 93.31 56.86 -5.35 3 0 14.62-999 ?-999 ?-999 ? CL CL C 171 mSER^C 97 93.84 60.05 -5.87 94.68 59.88 -5.36 94.82 60.93 -7.92 96.02 61.01 -7.60 93.69 61.08 -6.89 93.70 62.46 -6.22 2 0 11.80-999 ?-999 ?-999 ? CL CL C 171 mVAL^C 98 94.43 60.66 -9.16 93.44 60.61 -9.29 95.35 61.62 -11.18 94.30 61.97 -11.70 95.41 60.46 -10.23 95.22 59.12 -11.01 3 0 8.91-999 ?-999 ?-999 ? CL CL C 171 mTHR^C 99 96.48 62.27 -11.32 97.22 61.96 -10.72 97.84 63.12 -13.16 98.96 63.26 -12.69 96.61 63.35 -12.29 96.74 64.76 -11.61 2 0 6.20-999 ?-999 ?-999 ? CL CL C 171 mGLY.C 100 97.63 62.77 -14.42 96.66 62.72 -14.66 99.50 61.24 -14.96 98.93 60.17 -14.89 98.75 62.49 -15.34-999.99-999.99-999.99 1 0 4.31-999 ?-999 ?-999 ? CL CL C 171 mASP.C 101 100.78 61.39 -14.65 101.10 62.34 -14.71 102.01 60.27 -12.80 102.97 59.62 -12.36 101.63 60.25 -14.27 102.89 60.26 -15.13 2 0 -4.12-999 ?-999 ?-999 ? CL CL C 171s mTHR^C 102 101.24 61.03 -12.05 100.57 61.55 -12.59 100.04 60.78 -9.90 98.98 61.16 -10.38 101.36 61.11 -10.59 101.81 62.50 -10.15 2 0 -4.85-999 ?-999 ?-999 ? CL CL C 171s mALA^C 103 100.13 60.04 -8.79 101.05 59.71 -8.60 99.31 60.13 -6.49 100.41 59.95 -5.99 98.99 59.76 -7.92 98.51 58.32 -8.02 2 0 8.40-999 ?-999 ?-999 ? CL CL C 171 mLEU^C 104 98.31 60.72 -5.89 97.53 60.91 -6.49 97.30 60.26 -3.80 96.14 60.26 -4.16 98.34 61.08 -4.51 97.99 62.55 -4.40 3 0 10.91-999 ?-999 ?-999 ? CL CL C 171 mVAL^C 105 97.78 59.48 -2.83 98.77 59.53 -2.71 97.00 59.19 -0.60 98.08 59.43 -0.07 96.93 58.65 -2.02 97.41 57.18 -2.03 3 0 13.29-999 ?-999 ?-999 ? O2 UNL C 201 mTHR^C 106 95.84 59.39 0.02 95.03 59.35 -0.56 95.07 58.54 2.15 94.12 57.94 1.61 95.82 59.64 1.45 95.25 61.04 1.80 2 0 11.98-999 ?-999 ?-999 ? O2 UNL C 201 mCYH^C 107 95.55 58.19 3.33 96.41 58.63 3.61 95.09 57.36 5.61 96.02 58.05 6.06 94.84 57.22 4.12 95.23 55.82 3.68 2 0 10.38-999 ?-999 ?-999 ? O4 PEG B 205 mTHR^C 108 94.25 56.64 6.34 93.46 56.30 5.83 95.17 55.06 7.96 94.67 54.01 7.53 94.48 56.39 7.76 93.17 56.41 8.55 2 0 8.87-999 ?-999 ?-999 ? C4 PEG B 205 mGLU^C 109 96.32 55.13 8.61 96.61 56.07 8.76 96.72 53.62 10.48 97.09 54.30 11.43 97.11 53.93 9.06 98.61 54.19 8.95 2 0 -7.04-999 ?-999 ?-999 ? O2 UNL C 201s mASN^C 110 95.90 52.59 10.64 95.58 52.19 9.78 96.55 51.03 12.22 96.47 49.94 11.66 95.51 52.11 11.95 94.07 51.58 11.92 2 0 3.95-999 ?-999 ?-999 ? C1 PG6 B 202 mILE^C 111 97.59 51.38 12.97 97.49 52.29 13.37 98.65 49.74 14.49 98.42 50.32 15.57 98.76 50.49 13.17 100.14 51.27 13.17 3 0 4.66-999 ?-999 ?-999 ? C2 PG6 B 202 mLEU^C 112 98.78 48.43 14.37 98.83 48.11 13.43 100.21 46.90 15.53 100.62 46.33 14.53 98.84 47.54 15.54 97.74 46.48 15.45 3 0 -4.32-999 ?-999 ?-999 ? C2 PG6 B 202s mSER^C 113 100.94 47.05 16.64 100.50 47.55 17.39 102.55 45.86 18.06 101.94 46.20 19.07 102.28 46.49 16.72 103.34 47.56 16.42 2 0 8.02-999 ?-999 ?-999 ? C2 PG6 B 202 mGLY^C 114 103.45 44.90 18.06 103.76 44.63 17.15 105.37 43.99 19.33 106.00 43.82 18.30 103.91 44.33 19.31-999.99-999.99-999.99 1 0 7.49-999 ?-999 ?-999 ? C4 PEG C 203 mGLY.C 115 105.90 43.91 20.54 105.26 44.14 21.27 107.44 42.08 21.19 106.48 41.30 21.32 107.27 43.53 20.77-999.99-999.99-999.99 1 0 8.51-999 ?-999 ?-999 ? C4 PEG C 203 mPRO.C 116 108.69 41.68 21.43 109.41 42.37 21.31 108.19 39.92 23.12 107.91 40.78 23.97 108.91 40.30 21.83 110.41 40.23 22.06 3 0 8.38-999 ?-999 ?-999 ? C4 PEG C 203 mPRO.C 117 107.93 38.64 23.31 108.21 38.02 22.58 108.22 38.24 25.75 109.43 38.02 25.63 107.29 38.25 24.54 106.85 36.82 24.25 3 0 6.72-999 ?-999 ?-999 ? O4 PEG C 203 mPRO.C 118 107.65 38.44 26.94 106.66 38.57 26.97 109.07 37.04 28.34 110.07 36.85 29.02 108.55 38.45 28.08 107.63 38.88 29.21 3 0 9.36-999 ?-999 ?-999 ? C3 PEG C 203 mASP.C 119 108.37 36.06 27.81 107.53 36.35 27.34 108.16 33.78 26.95 107.30 34.24 26.22 108.83 34.67 27.94 108.56 34.16 29.34 2 0 9.72-999 ?-999 ?-999 ? O4 PEG C 203 mASP.C 120 108.55 32.51 26.91 109.19 32.23 27.62 106.66 31.06 26.19 106.18 30.18 25.50 108.02 31.63 25.85 108.97 30.54 25.27 2 0 9.33-999 ?-999 ?-999 ? O4 PEG C 203 mSER.C 121 106.01 31.57 27.23 106.52 32.24 27.77 103.75 32.01 26.66 102.57 31.77 26.50 104.63 31.12 27.50 104.24 31.17 28.99 2 0 8.37-999 ?-999 ?-999 ? O4 PEG C 203 mASP.C 122 104.37 33.05 26.10 105.34 33.11 26.34 104.28 34.15 23.86 105.49 34.04 23.66 103.66 34.00 25.22 103.56 35.41 25.79 2 0 4.70-999 ?-999 ?-999 ? O4 PEG C 203 mGLU.C 123 103.41 34.52 22.95 102.52 34.75 23.33 104.38 35.95 21.23 105.40 36.06 20.54 103.74 34.58 21.53 102.46 34.28 20.70 2 0 3.71-999 ?-999 ?-999 ? O4 PEG C 203s mLEU.C 124 103.80 36.97 21.83 103.02 36.71 22.41 104.13 39.09 22.97 103.42 38.72 23.91 104.23 38.32 21.67 103.38 39.06 20.61 3 0 -3.52-999 ?-999 ?-999 ? C4 PEG C 203s mGLY.C 125 104.81 40.21 22.98 105.46 40.30 22.22 103.24 41.82 23.86 102.53 41.51 22.92 104.62 41.20 24.02-999.99-999.99-999.99 1 0 -4.81-999 ?-999 ?-999 ? C3 PEG C 203s mPRO.C 126 102.87 42.72 24.78 103.49 42.76 25.56 101.58 44.28 23.31 102.57 44.73 22.77 101.68 43.56 24.66 101.86 44.61 25.75 3 0 4.59-999 ?-999 ?-999 ? O2 PEG C 203 mLEU^C 127 100.36 44.38 22.81 99.66 43.97 23.40 99.77 46.49 21.67 99.02 46.86 22.55 100.10 45.03 21.50 98.91 44.38 20.79 3 0 -5.48-999 ?-999 ?-999 ? O2 PEG C 203s mVAL^C 128 100.28 47.33 20.79 100.92 46.93 20.14 99.39 49.22 19.49 99.82 48.74 18.44 99.92 48.74 20.84 101.08 49.62 21.42 3 0 6.73-999 ?-999 ?-999 ? C6 PG6 B 202 mGLY^C 129 98.39 50.09 19.58 98.09 50.24 20.52 98.21 52.19 18.31 98.52 52.85 19.30 97.77 50.75 18.44-999.99-999.99-999.99 1 0 4.06-999 ?-999 ?-999 ? C1 PG6 B 202 mGLN^C 130 98.31 52.64 17.07 98.17 51.93 16.38 97.64 54.51 15.70 97.42 53.83 14.73 98.58 54.05 16.76 99.97 54.22 16.18 2 0 -4.60-999 ?-999 ?-999 ? C1 PG6 B 202s mLEU^C 131 97.12 55.70 15.87 97.30 56.12 16.76 97.27 57.25 14.05 97.77 58.22 14.61 96.33 56.30 14.81 95.14 57.05 15.38 3 0 5.05-999 ?-999 ?-999 ? C1 PG6 B 202 mVAL^C 132 97.51 56.94 12.79 97.00 56.13 12.50 97.70 58.05 10.64 96.69 57.41 10.27 98.44 57.70 11.93 99.73 56.90 11.68 3 0 7.50-999 ?-999 ?-999 ? O2 UNL C 201 mVAL^C 133 98.14 59.12 10.00 98.80 59.66 10.53 98.84 59.60 7.70 99.90 60.05 8.10 97.67 59.44 8.63 96.68 60.69 8.59 3 0 8.20-999 ?-999 ?-999 ? O2 UNL C 201 mALA^C 134 98.62 59.24 6.45 97.68 58.93 6.29 99.22 59.90 4.10 98.09 59.77 3.68 99.67 59.30 5.42 100.27 57.92 5.19 2 0 7.24-999 ?-999 ?-999 ? O2 UNL C 201 mTHR^C 135 100.14 60.65 3.52 100.88 60.90 4.13 101.19 60.36 1.39 102.36 60.57 1.69 100.06 61.05 2.11 100.21 62.52 1.86 2 0 9.99-999 ?-999 ?-999 ? O2 UNL C 201 mASN^C 136 100.80 59.51 0.46 99.80 59.47 0.36 101.64 59.24 -1.77 100.57 59.25 -2.31 101.74 58.74 -0.35 101.39 57.28 -0.30 2 0 9.99-999 ?-999 ?-999 ? O2 UNL C 201 mVAL^C 137 102.74 59.71 -2.35 103.53 59.78 -1.73 103.51 58.99 -4.57 104.60 58.56 -4.22 102.80 60.09 -3.75 103.56 61.44 -3.91 3 0 11.17-999 ?-999 ?-999 ? CL CL C 171 mPHE^C 138 102.82 58.54 -5.63 101.93 59.00 -5.72 103.49 58.13 -7.92 102.82 59.10 -8.34 103.27 57.51 -6.57 102.26 56.35 -6.73 3 0 10.15-999 ?-999 ?-999 ? CL CL C 171 mARG^C 139 104.45 57.52 -8.60 104.89 56.78 -8.08 104.67 56.72 -10.91 105.06 55.58 -10.62 104.84 57.89 -9.94 106.30 58.30 -9.87 2 0 -7.98-999 ?-999 ?-999 ? CL CL C 171s mARG^C 140 104.05 56.99 -12.04 103.75 57.94 -12.11 105.16 55.66 -13.75 105.81 56.56 -14.27 103.84 55.97 -13.08 102.83 56.45 -14.11 2 0 8.48-999 ?-999 ?-999 ? CL CL C 171 mTHR^C 141 105.54 54.38 -13.72 104.94 53.82 -13.15 106.41 52.58 -15.27 105.38 51.93 -15.08 106.72 53.85 -14.44 107.85 53.46 -13.47 2 0 11.26-999 ?-999 ?-999 ? CL CL C 171 mPRO.C 142 107.31 52.20 -16.17 108.12 52.78 -16.25 106.89 49.79 -16.11 106.28 48.81 -16.52 107.07 51.02 -16.97 108.35 50.90 -17.79 3 0 14.32-999 ?-999 ?-999 ? CL CL C 171 mASP.C 143 107.39 49.87 -14.90 107.75 50.77 -14.66 106.32 48.90 -13.00 106.31 48.27 -11.97 107.39 48.72 -14.01 108.74 48.58 -13.31 2 0 16.31-999 ?-999 ?-999 ? CL CL C 171 mGLY^C 144 105.41 49.82 -13.29 105.57 50.29 -14.16 104.46 51.33 -11.55 105.43 52.08 -11.67 104.29 50.10 -12.39-999.99-999.99-999.99 1 0 14.39-999 ?-999 ?-999 ? CL CL C 171 mTRP^C 145 103.50 51.54 -10.67 102.80 50.83 -10.64 104.46 52.57 -8.69 104.38 51.62 -7.89 103.51 52.72 -9.84 102.11 53.05 -9.33 3 0 12.35-999 ?-999 ?-999 ? CL CL C 171 mLYS^C 146 105.34 53.55 -8.58 105.22 54.28 -9.26 106.31 54.74 -6.63 105.97 55.85 -7.04 106.37 53.54 -7.57 107.72 53.54 -8.28 2 0 13.15-999 ?-999 ?-999 ? CL CL C 171 mLEU^C 147 106.66 54.51 -5.37 106.87 53.55 -5.19 107.78 56.64 -4.61 108.98 56.35 -4.72 106.73 55.59 -4.36 106.99 55.05 -2.97 3 0 11.66-999 ?-999 ?-999 ? O3 UNL C 201 mTRP^C 148 107.30 57.87 -4.61 106.30 57.88 -4.54 108.24 59.70 -3.30 109.33 60.09 -2.87 108.12 59.07 -4.70 107.50 60.02 -5.71 3 0 12.14-999 ?-999 ?-999 ? CL CL C 171 mSER^C 149 107.11 59.77 -2.59 106.32 59.44 -3.11 106.08 59.49 -0.31 105.07 58.99 -0.76 107.03 60.29 -1.20 106.63 61.76 -1.17 2 0 10.84-999 ?-999 ?-999 ? O1 UNL C 201 mHIS^C 150 106.50 59.32 0.94 107.46 59.58 1.07 105.78 59.77 3.19 106.83 59.92 3.72 105.66 58.82 2.02 106.08 57.42 2.47 3 0 -7.28-999 ?-999 ?-999 ? O1 UNL C 201s mHIS^C 151 104.70 60.44 3.54 103.93 60.33 2.91 103.59 60.75 5.66 102.42 60.77 5.33 104.66 61.27 4.72 104.34 62.70 4.35 3 0 7.17-999 ?-999 ?-999 ? O1 UNL C 201 mALA^C 152 104.01 60.31 6.83 105.00 60.37 6.94 103.26 60.54 9.17 104.33 60.99 9.54 103.10 59.79 7.84 103.25 58.25 8.04 2 0 5.47-999 ?-999 ?-999 ? O1 UNL C 201 mSER^C 153 102.13 60.72 9.82 101.35 60.24 9.43 100.99 61.08 11.98 99.95 60.53 11.59 102.05 61.54 11.00 101.81 62.99 10.56 2 0 7.93-999 ?-999 ?-999 ? O1 UNL C 201 mPRO^C 154 101.23 61.30 13.28 102.11 61.72 13.50 99.07 61.90 14.27 99.23 63.06 13.97 100.25 60.93 14.29 101.02 61.07 15.59 3 0 9.68-999 ?-999 ?-999 ? O2 UNL C 201 mVAL.C 155 97.90 61.35 14.51 97.90 60.35 14.50 96.67 62.43 16.26 96.47 61.52 17.03 96.72 62.17 14.75 95.42 61.52 14.24 3 0 10.81-999 ?-999 ?-999 ? C1 PG6 B 202 mLEU.C 156 96.93 63.67 16.65 97.00 64.32 15.89 95.84 64.69 18.43 95.51 64.80 19.60 97.11 64.06 18.03 98.28 65.04 18.18 3 0 12.87-999 ?-999 ?-999 ? C1 PG6 B 202 mALA.C 157 95.11 65.08 17.40 95.60 64.99 16.53 93.57 66.90 16.75 93.09 66.87 15.60 93.74 65.60 17.52 93.32 65.75 18.97 2 0 14.15-999 ?-999 ?-999 ? C1 PG6 B 202