HEADER UNKNOWN FUNCTION 23-NOV-05 2F4P COMPND HYPOTHETICAL PROTEIN TM1010; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 243274; SOURCE 4 STRAIN: MSB8; SOURCE 5 GENE: TM1010; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 25 8 HET MSE B 25 8 HET MSE C 25 8 HET MSE D 25 8 HET UNL A 136 10 HET UNL D 136 9 HET UNL C 136 9 HET UNL B 136 9 HET EDO A 137 4 HET EDO B 137 4 HET EDO A 138 4 HET EDO B 138 4 HET EDO D 137 4 HET EDO C 137 4 HET EDO B 139 4 HET EDO C 138 4 HET EDO B 140 4 HET EDO D 138 4 SITE 1 AC1 7 TYR A 39 VAL A 41 HIS A 52 HIS A 54 SITE 1 AC2 7 TYR D 39 VAL D 41 HIS D 52 HIS D 54 SITE 1 AC3 6 TYR C 39 HIS C 52 HIS C 54 HIS C 95 SITE 1 AC4 6 TYR B 39 HIS B 52 HIS B 54 HIS B 95 SITE 1 AC5 6 TYR A 69 GLN A 70 GLU A 71 LYS A 74 SITE 1 AC6 6 TYR B 69 GLN B 70 GLU B 71 LYS B 74 SITE 1 AC7 5 GLN A 70 PRO A 75 ALA A 76 ALA A 131 SITE 1 AC8 5 SER B 14 PHE B 17 THR B 18 GLY B 19 SITE 1 AC9 7 TYR D 69 GLN D 70 GLU D 71 LYS D 74 SITE 1 BC1 6 TYR C 69 GLN C 70 GLU C 71 LYS C 74 SITE 1 BC2 9 ASP B 4 ILE B 5 PHE B 6 ASP B 40 SITE 1 BC3 6 LEU C 26 VAL C 27 THR C 28 ASP C 29 SITE 1 BC4 6 GLU A 86 HOH A 169 LEU B 26 THR B 28 SITE 1 BC5 4 GLU B 126 ARG B 129 GLY D 121 SER D 122 mVAL~A 2 29.74 47.85 4.08 29.07 48.46 4.52 30.47 45.49 3.83 30.41 44.61 2.97 30.73 46.94 3.43 32.21 47.32 3.78 3 0 14.50-999 ?-999 ?-999 ? O10 UNL A 136 mASP~A 3 30.29 45.23 5.13 30.38 46.03 5.73 28.56 43.38 5.26 28.29 42.19 5.37 29.98 43.87 5.61 30.24 43.74 7.12 2 0 12.10-999 ?-999 ?-999 ? O10 UNL A 136 mASP~A 4 27.68 44.28 4.82 28.02 45.23 4.85 26.43 42.97 3.16 25.49 42.24 2.88 26.34 43.90 4.36 25.50 45.12 3.97 2 0 15.13-999 ?-999 ?-999 ? O10 UNL A 136 mILE~A 5 27.55 43.01 2.43 28.24 43.66 2.77 27.76 40.67 1.57 27.49 39.84 0.70 27.73 42.17 1.24 29.02 42.58 0.46 3 0 16.86-999 ?-999 ?-999 ? O10 UNL A 136 mPHE~A 6 28.12 40.35 2.82 28.28 41.14 3.41 26.99 38.39 3.93 26.24 39.09 4.63 28.26 38.96 3.27 29.40 38.85 4.28 3 0 15.12-999 ?-999 ?-999 ? O10 UNL A 136 mGLU.A 7 26.82 37.08 3.78 27.53 36.65 3.22 25.77 36.42 5.90 24.82 36.85 6.55 25.70 36.36 4.39 25.70 34.92 3.89 2 0 16.36-999 ?-999 ?-999 ? O10 UNL A 136 mARG.A 8 26.91 36.01 6.46 27.61 35.73 5.81 28.13 36.99 8.42 28.30 37.17 9.61 27.11 35.98 7.91 27.55 34.57 8.32 2 0 13.20-999 ?-999 ?-999 ? O9 UNL A 136 mGLY.A 9 28.78 37.69 7.50 28.46 37.54 6.56 31.16 38.10 7.22 31.18 37.13 6.46 29.87 38.59 7.84-999.99-999.99-999.99 1 0 10.64-999 ?-999 ?-999 ? O10 UNL A 136 mSER^A 10 32.26 38.79 7.50 32.11 39.61 8.05 34.14 37.36 8.02 34.01 37.54 9.24 33.55 38.35 7.02 34.48 39.54 6.83 2 0 10.00-999 ?-999 ?-999 ? O10 UNL A 136 mLYS^A 11 34.79 36.34 7.50 34.89 36.36 6.50 36.46 35.87 9.13 37.30 36.57 8.58 35.32 35.28 8.33 35.82 34.10 7.50 2 0 10.24-999 ?-999 ?-999 ? O10 UNL A 136 mGLY.A 12 36.45 35.60 10.44 35.66 35.08 10.74 38.87 35.50 10.94 39.03 34.32 10.70 37.51 36.03 11.34-999.99-999.99-999.99 1 0 7.81-999 ?-999 ?-999 ? O10 UNL A 136 mSER.A 13 39.85 36.39 10.88 39.59 37.33 11.10 41.81 35.17 11.62 41.60 35.44 12.80 41.21 36.00 10.51 42.10 37.23 10.27 2 0 9.86-999 ?-999 ?-999 ? O10 UNL A 136 mSER.A 14 42.57 34.15 11.22 42.57 34.01 10.23 44.40 34.15 12.91 44.94 33.65 13.89 43.34 33.34 12.16 44.02 32.18 11.44 2 0 11.98-999 ?-999 ?-999 ? O6 UNL A 136 mASP.A 15 44.69 35.36 12.45 44.29 35.56 11.56 44.96 36.66 14.55 45.69 36.96 15.48 45.55 36.31 13.18 45.68 37.65 12.43 2 0 11.26-999 ?-999 ?-999 ? O6 UNL A 136 mPHE.A 16 43.63 36.67 14.65 43.15 36.33 13.84 42.03 36.15 16.52 41.61 36.39 17.65 42.96 37.15 15.85 42.11 38.38 15.52 3 0 7.76-999 ?-999 ?-999 ? O6 UNL A 136 mPHE^A 17 41.64 35.10 15.80 42.10 35.05 14.91 41.13 32.71 16.09 41.88 32.40 15.17 40.64 34.13 16.25 39.35 34.26 15.44 3 0 8.34-999 ?-999 ?-999 ? O6 UNL A 136 mTHR^A 18 40.67 31.84 16.98 40.21 32.28 17.75 39.47 29.84 16.48 38.43 30.17 17.07 40.81 30.40 16.89 41.19 29.80 18.26 2 0 11.47-999 ?-999 ?-999 ? O8 UNL A 136 mGLY.A 19 39.46 29.01 15.44 40.36 28.82 15.05 37.41 29.39 14.03 37.92 30.38 13.51 38.21 28.46 14.94-999.99-999.99-999.99 1 0 12.75-999 ?-999 ?-999 ? O8 UNL A 136 mASN.A 20 36.14 29.03 13.83 35.82 28.29 14.42 34.46 30.76 13.47 33.64 30.49 14.34 35.29 29.67 12.83 34.40 28.64 12.14 2 0 12.17-999 ?-999 ?-999 ? O9 UNL A 136 mVAL^A 21 34.68 31.99 13.01 35.32 32.02 12.24 33.63 34.06 12.40 34.36 34.12 11.42 34.03 33.18 13.58 35.03 33.97 14.44 3 0 8.70-999 ?-999 ?-999 ? O9 UNL A 136 mTRP^A 22 32.47 34.71 12.50 31.92 34.47 13.30 31.70 36.98 12.15 31.02 37.01 13.17 32.08 35.69 11.48 30.94 35.23 10.58 3 0 8.36-999 ?-999 ?-999 ? O9 UNL A 136 mVAL^A 23 32.22 38.06 11.57 32.73 37.84 10.73 31.35 40.33 11.10 31.72 40.40 9.93 32.08 39.41 12.10 33.46 40.02 12.39 3 0 5.94-999 ?-999 ?-999 ? O10 UNL A 136 mLYS^A 24 30.28 41.00 11.54 29.96 40.70 12.44 29.83 43.36 11.54 29.37 43.45 12.68 29.66 42.07 10.77 28.16 41.84 10.56 2 0 8.05-999 ?-999 ?-999 ? O10 UNL A 136 mMETA 25 30.49 44.33 10.93 30.89 44.07 10.05 29.24 46.34 11.38 28.59 46.30 10.32 30.59 45.67 11.50 31.63 46.48 10.74 2 0 7.81-999 ?-999 ?-999 ? O10 UNL A 136 mLEU^A 26 28.78 46.93 12.47 29.38 46.85 13.26 27.77 49.12 12.41 27.07 49.85 11.68 27.52 47.63 12.47 26.74 47.27 13.72 3 0 10.59-999 ?-999 ?-999 ? O10 UNL A 136 mVAL^A 27 28.75 49.57 13.19 29.13 48.87 13.79 30.74 50.91 13.09 31.40 50.45 14.01 29.23 50.94 13.17 28.76 51.70 14.42 3 0 11.46-999 ?-999 ?-999 ? O10 UNL A 136 mTHR.A 28 31.27 51.38 11.97 30.60 51.67 11.28 33.26 52.78 12.25 34.45 52.90 12.56 32.71 51.45 11.77 33.06 51.28 10.29 2 0 10.88-999 ?-999 ?-999 ? O10 UNL A 136 mASP.A 29 32.40 53.81 12.27 31.48 53.58 11.97 33.95 55.65 11.86 34.91 56.24 12.39 32.79 55.14 12.71 33.15 55.13 14.20 2 0 13.94-999 ?-999 ?-999 ? O10 UNL A 136 mGLU.A 30 33.84 55.43 10.55 33.01 54.94 10.29 35.22 57.32 9.81 36.39 57.70 9.68 34.85 55.88 9.58 34.32 55.76 8.15 2 0 15.43-999 ?-999 ?-999 ? O10 UNL A 136 mASN.A 31 34.21 58.11 10.14 33.34 57.64 10.27 34.51 59.98 11.75 34.45 61.17 12.03 34.36 59.54 10.30 33.17 60.26 9.64 2 0 17.30-999 ?-999 ?-999 ? O2 EDO B 137 mGLY.A 32 34.70 59.04 12.67 34.65 58.10 12.32 33.92 60.22 14.78 34.20 60.83 15.78 34.98 59.37 14.07-999.99-999.99-999.99 1 0 16.84-999 ?-999 ?-999 ? O1 UNL A 136 mVAL.A 33 32.69 60.24 14.23 32.63 59.71 13.38 31.21 60.44 16.25 30.69 61.17 17.09 31.55 60.96 14.82 30.32 60.82 13.85 3 0 15.78-999 ?-999 ?-999 ? O2 EDO B 137 mPHE.A 34 31.54 59.19 16.52 32.15 58.77 15.84 32.15 58.09 18.70 31.85 57.84 19.88 31.06 58.50 17.72 30.20 57.28 17.31 3 0 14.76-999 ?-999 ?-999 ? O3 UNL B 136 mASN.A 35 33.40 58.02 18.25 33.50 58.36 17.32 34.24 56.08 19.62 34.72 55.68 20.69 34.52 57.49 19.08 34.89 58.47 20.20 2 0 14.42-999 ?-999 ?-999 ? O1 UNL A 136 mTHR.A 36 33.47 55.33 18.84 33.31 55.74 17.94 32.76 53.18 17.99 32.31 53.68 16.97 32.93 54.04 19.24 31.53 54.25 19.86 2 0 11.61-999 ?-999 ?-999 ? O1 UNL A 136 mGLN^A 37 33.12 51.90 18.06 33.63 51.64 18.88 31.85 49.93 17.56 31.88 49.64 18.75 32.76 50.99 17.00 34.01 50.38 16.41 2 0 9.12-999 ?-999 ?-999 ? O1 UNL A 136 mVAL^A 38 30.98 49.40 16.70 31.07 49.75 15.77 30.01 47.26 16.03 30.08 47.51 14.82 29.99 48.38 17.09 28.56 48.98 17.23 3 0 8.66-999 ?-999 ?-999 ? O10 UNL A 136 mTYR^A 39 29.96 46.03 16.52 29.86 45.99 17.51 29.13 43.77 16.20 28.76 43.79 17.36 30.06 44.85 15.68 31.51 44.33 15.63 3 0 -6.34-999 ?-999 ?-999 ? O10 UNL A 136s mASP^A 40 28.79 42.84 15.32 29.15 43.01 14.41 28.82 40.48 15.29 29.33 40.43 14.16 27.98 41.68 15.67 26.70 41.69 14.84 2 0 7.27-999 ?-999 ?-999 ? O9 UNL A 136 mVAL^A 41 28.99 39.54 16.23 28.48 39.68 17.08 29.22 37.08 16.33 28.48 36.94 17.31 29.88 38.41 15.99 31.22 38.55 16.72 3 0 -5.94-999 ?-999 ?-999 ? O9 UNL A 136s mVAL^A 42 29.47 36.09 15.47 29.92 36.38 14.62 30.33 33.87 15.89 31.18 33.86 14.98 29.08 34.72 15.78 28.06 34.11 14.77 3 0 8.75-999 ?-999 ?-999 ? O8 UNL A 136 mPHE^A 43 30.45 33.18 17.02 29.75 33.41 17.69 30.83 30.82 17.15 29.90 30.52 17.91 31.51 32.18 17.26 32.06 32.26 18.67 3 0 8.89-999 ?-999 ?-999 ? O8 UNL A 136 mGLU.A 44 31.31 29.97 16.25 31.98 30.35 15.62 31.41 27.84 17.45 32.37 28.30 18.04 30.84 28.57 16.24 31.28 27.88 14.96 2 0 12.62-999 ?-999 ?-999 ? O8 UNL A 136 mPRO.A 45 30.82 26.69 17.83 30.06 26.37 17.26 32.83 25.81 18.99 33.40 25.43 17.97 31.32 26.00 19.02 30.57 24.67 19.00 3 0 14.59-999 ?-999 ?-999 ? O8 UNL A 136 mGLY.A 46 33.48 26.13 20.10 32.90 26.50 20.83 35.72 27.17 19.78 36.92 27.25 20.02 34.91 25.96 20.24-999.99-999.99-999.99 1 0 14.17-999 ?-999 ?-999 ? O8 UNL A 136 mALA.A 47 35.10 28.09 19.06 34.12 27.93 18.94 35.90 30.35 19.53 35.01 30.51 20.39 35.83 29.23 18.51 35.19 29.72 17.22 2 0 10.90-999 ?-999 ?-999 ? O8 UNL A 136 mARG^A 48 36.99 31.12 19.45 37.60 30.91 18.69 38.31 33.13 19.94 39.15 32.80 19.10 37.24 32.19 20.41 37.65 31.61 21.76 2 0 8.28-999 ?-999 ?-999 ? O8 UNL A 136 mTHR^A 49 38.33 34.30 20.56 37.60 34.46 21.22 40.67 34.74 20.84 40.71 33.90 21.77 39.35 35.25 20.27 39.04 36.65 20.93 2 0 6.04-999 ?-999 ?-999 ? O5 UNL A 136 mHIS.A 50 41.76 35.27 20.31 41.62 35.67 19.40 42.92 36.11 22.29 41.97 36.90 22.45 43.04 35.25 21.02 44.14 35.80 20.12 3 0 8.17-999 ?-999 ?-999 ? O5 UNL A 136 mTRP.A 51 43.91 35.99 23.17 44.51 35.20 23.03 44.31 38.37 23.64 45.11 38.51 22.70 44.06 36.99 24.24 45.22 36.64 25.16 3 0 8.66-999 ?-999 ?-999 ? O4 UNL A 136 mHIS^A 52 43.66 39.40 24.20 43.04 39.16 24.94 43.31 41.75 24.76 42.63 41.38 25.71 43.86 40.74 23.74 43.19 40.92 22.37 3 0 -6.46-999 ?-999 ?-999 ? O4 UNL A 136s mSER^A 53 43.58 43.01 24.51 44.20 43.14 23.74 42.71 45.30 24.37 43.29 45.43 23.26 43.02 44.11 25.29 44.02 44.53 26.40 2 0 6.59-999 ?-999 ?-999 ? O4 UNL A 136 mHIS.A 54 41.82 46.15 24.85 41.40 45.86 25.71 41.84 48.54 25.14 41.34 48.58 26.25 41.48 47.39 24.19 39.97 47.47 23.95 3 0 -6.61-999 ?-999 ?-999 ? O4 UNL A 136s mPRO.A 55 42.63 49.49 24.67 42.97 49.33 23.74 41.70 51.43 25.98 41.74 52.03 27.05 42.94 50.66 25.48 43.72 51.56 24.52 3 0 10.35-999 ?-999 ?-999 ? O4 UNL A 136 mGLY.A 56 40.63 51.44 25.19 40.73 50.92 24.34 38.37 51.33 26.22 37.34 51.87 26.64 39.43 52.16 25.55-999.99-999.99-999.99 1 0 10.70-999 ?-999 ?-999 ? O4 UNL A 136 mGLY.A 57 38.57 50.03 26.31 39.45 49.71 25.95 36.60 48.60 25.85 36.67 48.92 24.63 37.55 49.18 26.91-999.99-999.99-999.99 1 0 8.97-999 ?-999 ?-999 ? O4 UNL A 136 mGLN^A 58 35.72 47.73 26.32 35.77 47.59 27.31 33.57 46.61 26.24 33.68 46.33 27.44 34.79 47.04 25.43 35.53 45.83 24.79 2 0 -7.30-999 ?-999 ?-999 ? O4 UNL A 136s mILE^A 59 32.40 46.58 25.58 32.46 46.92 24.64 30.63 44.98 25.26 30.55 45.16 24.05 31.16 46.11 26.16 30.12 47.25 26.26 3 0 9.57-999 ?-999 ?-999 ? O3 UNL A 136 mLEU^A 60 30.30 43.84 25.84 30.52 43.80 26.82 28.22 42.60 25.55 27.91 42.71 26.74 29.67 42.74 25.10 30.35 41.40 25.36 3 0 8.49-999 ?-999 ?-999 ? O8 UNL A 136 mILE^A 61 27.34 42.35 24.57 27.75 42.34 23.66 25.56 40.85 24.11 25.56 40.80 22.88 25.93 42.13 24.82 25.08 43.28 24.27 3 0 10.83-999 ?-999 ?-999 ? C1 EDO B 139 mVAL^A 62 25.29 39.80 24.89 25.28 40.02 25.86 23.61 38.34 23.89 22.69 38.60 24.66 25.05 38.47 24.35 25.38 37.39 25.40 3 0 10.74-999 ?-999 ?-999 ? C1 EDO B 139 mTHR^A 63 23.43 37.96 22.64 24.28 37.73 22.15 21.61 36.45 21.85 20.41 36.24 21.73 22.10 37.88 22.05 22.02 38.62 20.70 2 0 8.38-999 ?-999 ?-999 ? C2 EDO B 139 mARG^A 64 22.51 35.48 21.84 23.46 35.77 22.00 23.21 33.13 22.02 24.40 33.40 21.88 22.13 34.10 21.60 21.81 33.94 20.11 2 0 10.64-999 ?-999 ?-999 ? C2 EDO B 139 mGLY^A 65 22.78 31.97 22.52 21.81 31.94 22.74 24.41 30.83 24.05 23.86 31.31 25.04 23.72 30.85 22.71-999.99-999.99-999.99 1 0 14.09-999 ?-999 ?-999 ? C2 EDO B 139 mLYS^A 66 25.62 30.28 24.08 25.96 30.00 23.18 27.86 30.31 24.98 28.39 29.82 23.98 26.39 30.09 25.29 26.19 28.67 25.84 2 0 14.62-999 ?-999 ?-999 ? O8 UNL A 136 mGLY^A 67 28.51 31.09 25.83 27.94 31.50 26.55 30.64 31.52 27.00 30.10 31.30 28.07 29.92 31.30 25.70-999.99-999.99-999.99 1 0 11.81-999 ?-999 ?-999 ? C2 EDO A 137 mPHE^A 68 31.86 32.00 26.86 32.11 32.17 25.91 33.51 33.53 27.78 33.85 33.89 26.65 32.76 32.23 27.98 33.77 31.10 28.10 3 0 8.33-999 ?-999 ?-999 ? C2 EDO A 137 mTYR^A 69 33.74 34.20 28.91 33.27 33.82 29.70 35.62 35.10 30.12 35.28 34.64 31.19 34.60 35.36 29.01 33.77 36.60 29.35 3 0 -5.51-999 ?-999 ?-999 ? C2 EDO A 137s mGLN^A 70 36.89 35.38 29.86 37.06 35.73 28.93 38.97 36.28 30.80 39.53 36.56 29.74 37.92 35.19 30.85 38.60 33.85 30.66 2 0 3.51-999 ?-999 ?-999 ? O2 EDO A 137s mGLU^A 71 39.25 36.85 31.97 38.61 36.61 32.69 41.63 36.98 32.57 41.56 35.96 33.24 40.38 37.76 32.17 40.01 38.80 33.24 2 0 -3.78-999 ?-999 ?-999 ? O2 EDO A 137s mARG.A 72 42.78 37.48 32.13 42.68 38.30 31.57 44.15 36.58 33.96 43.98 37.48 34.77 44.06 36.85 32.46 45.19 37.78 32.00 2 0 6.74-999 ?-999 ?-999 ? O2 EDO A 137 mGLY.A 73 44.40 35.33 34.33 44.41 34.68 33.56 43.37 34.81 36.56 43.47 34.61 37.77 44.62 34.94 35.72-999.99-999.99-999.99 1 0 7.32-999 ?-999 ?-999 ? O2 EDO A 137 mLYS.A 74 42.18 34.92 35.95 42.25 35.05 34.96 40.02 33.72 36.19 40.16 33.28 35.05 40.91 34.88 36.70 40.13 36.19 36.54 2 0 -4.39-999 ?-999 ?-999 ? O2 EDO A 137s mPRO.A 75 39.09 33.23 37.02 39.08 33.64 37.94 37.29 32.69 35.44 36.86 33.85 35.47 38.17 32.19 36.58 37.29 31.95 37.81 3 0 3.35-999 ?-999 ?-999 ? O1 EDO A 138s mALA.A 76 37.02 31.83 34.46 37.47 30.95 34.54 34.67 32.40 33.83 34.22 31.79 34.80 36.12 32.19 33.36 36.18 31.14 32.31 2 0 -3.72-999 ?-999 ?-999 ? O1 EDO A 138s mARG^A 77 33.99 33.29 33.13 34.55 33.72 32.42 31.76 33.00 32.19 32.10 33.16 31.01 32.58 33.62 33.34 32.42 35.16 33.34 2 0 4.82-999 ?-999 ?-999 ? C2 EDO A 137 mILE^A 78 30.67 32.31 32.52 30.53 32.24 33.51 28.83 32.79 31.04 28.29 33.54 31.85 29.79 31.71 31.52 29.00 30.51 32.11 3 0 8.53-999 ?-999 ?-999 ? C2 EDO A 137 mLEU^A 79 28.63 32.87 29.73 29.14 32.19 29.21 26.54 33.18 28.50 26.65 32.13 27.86 27.76 33.86 29.11 28.52 34.57 28.00 3 0 9.89-999 ?-999 ?-999 ? O1 EDO A 137 mLYS^A 80 25.37 33.81 28.69 25.44 34.58 29.33 23.38 34.65 27.52 23.76 35.79 27.84 24.12 33.42 28.04 23.22 32.68 29.02 2 0 13.34-999 ?-999 ?-999 ? O1 EDO A 137 mLYS.A 81 22.32 34.42 26.75 22.15 33.45 26.59 21.11 36.51 27.28 20.63 36.15 28.36 21.49 35.50 26.20 20.20 34.94 25.56 2 0 9.90-999 ?-999 ?-999 ? O1 EDO B 139 mGLY.A 82 21.33 37.79 26.98 21.75 37.92 26.08 22.12 39.42 28.73 22.03 40.52 29.32 20.98 38.88 27.89-999.99-999.99-999.99 1 0 7.95-999 ?-999 ?-999 ? O1 EDO B 139 mASP.A 83 23.22 38.67 28.79 23.20 37.85 28.22 25.06 40.24 29.03 25.15 40.39 27.80 24.34 39.05 29.64 25.33 37.89 29.81 2 0 11.29-999 ?-999 ?-999 ? C2 EDO B 140 mVAL^A 84 25.54 41.10 29.91 25.34 40.88 30.86 27.65 42.16 30.23 27.69 42.07 31.45 26.30 42.24 29.51 25.59 43.54 29.91 3 0 8.42-999 ?-999 ?-999 ? C2 EDO B 140 mVAL^A 85 28.73 42.22 29.46 28.52 42.30 28.48 30.77 43.53 29.80 30.92 44.01 28.67 30.08 42.18 29.98 30.93 41.11 29.26 3 0 7.89-999 ?-999 ?-999 ? O1 EDO A 137 mGLU^A 86 31.16 44.14 30.92 30.86 43.68 31.75 33.43 45.01 31.01 33.88 44.49 32.04 31.95 45.37 30.90 31.56 46.25 32.06 2 0 -7.41-999 ?-999 ?-999 ? C2 EDO B 140s mILE^A 87 34.17 45.26 29.95 33.67 45.71 29.20 36.42 46.19 30.03 36.48 47.00 29.09 35.60 44.91 29.89 35.95 44.18 28.58 3 0 8.63-999 ?-999 ?-999 ? O1 EDO A 137 mPRO.A 88 37.04 46.39 31.20 37.02 45.65 31.88 38.91 47.90 30.49 39.51 46.94 29.96 37.69 47.66 31.38 38.07 47.68 32.87 3 0 10.76-999 ?-999 ?-999 ? O1 EDO A 137 mPRO.A 89 39.27 49.17 30.32 38.66 49.83 30.76 41.68 48.71 29.93 41.96 48.54 31.12 40.46 49.54 29.55 40.64 51.01 29.91 3 0 11.31-999 ?-999 ?-999 ? O4 UNL A 136 mASN.A 90 42.35 48.15 28.92 41.88 48.27 28.04 43.58 46.09 29.70 44.62 45.43 29.79 43.62 47.44 29.01 44.69 48.31 29.68 2 0 10.83-999 ?-999 ?-999 ? O4 UNL A 136 mVAL.A 91 42.39 45.64 30.11 41.62 46.26 29.95 42.47 43.24 29.65 41.80 43.26 28.61 42.28 44.32 30.74 40.97 44.17 31.53 3 0 9.98-999 ?-999 ?-999 ? O2 EDO A 137 mVAL.A 92 43.40 42.33 29.90 43.86 42.44 30.77 42.68 40.13 29.11 42.43 39.69 30.23 43.69 41.26 28.94 45.15 40.79 29.04 3 0 9.50-999 ?-999 ?-999 ? O2 EDO A 137 mHIS^A 93 42.04 39.72 28.02 42.38 40.09 27.16 40.72 38.03 26.82 41.34 38.36 25.79 40.91 38.77 28.15 39.64 39.55 28.46 3 0 7.36-999 ?-999 ?-999 ? O2 EDO A 137 mTRP^A 94 39.91 37.00 26.86 39.71 36.67 27.78 37.91 36.17 25.82 37.44 36.12 26.97 39.38 36.42 25.62 40.10 35.13 25.24 3 0 6.99-999 ?-999 ?-999 ? O5 UNL A 136 mHIS^A 95 37.19 36.04 24.71 37.65 36.30 23.86 35.54 34.61 23.63 36.24 34.62 22.62 35.82 35.54 24.79 34.78 36.69 24.83 3 0 -6.81-999 ?-999 ?-999 ? O5 UNL A 136s mGLY^A 96 34.49 33.82 23.75 33.97 33.91 24.61 33.08 31.95 23.03 32.45 32.05 24.07 34.17 32.91 22.68-999.99-999.99-999.99 1 0 8.06-999 ?-999 ?-999 ? O8 UNL A 136 mALA^A 97 32.87 30.98 22.15 33.54 30.92 21.40 32.08 28.99 23.28 33.24 28.72 23.59 31.75 30.08 22.30 31.39 29.48 20.97 2 0 11.01-999 ?-999 ?-999 ? O8 UNL A 136 mALA.A 98 31.02 28.35 23.75 30.15 28.81 23.58 31.63 25.97 23.50 31.56 26.11 22.28 31.14 27.08 24.45 29.77 26.70 25.04 2 0 12.39-999 ?-999 ?-999 ? C1 EDO A 138 mPRO.A 99 32.15 24.86 24.05 32.20 24.86 25.05 31.48 23.16 22.32 31.76 22.56 21.27 32.59 23.77 23.19 33.11 22.71 24.18 3 0 13.45-999 ?-999 ?-999 ? C1 EDO A 138 mASP.A 100 30.22 23.30 22.76 30.12 23.93 23.53 27.90 23.43 21.82 26.80 22.91 21.64 29.11 22.57 22.12 28.71 21.40 23.01 2 0 16.54-999 ?-999 ?-999 ? C1 EDO A 138 mGLU.A 101 28.13 24.74 21.75 29.08 25.01 21.94 27.73 26.99 20.89 28.77 27.42 21.37 27.10 25.70 21.41 26.22 25.98 22.64 2 0 16.62-999 ?-999 ?-999 ? O8 UNL A 136 mGLU.A 102 27.07 27.61 19.92 26.23 27.16 19.62 27.32 30.02 20.37 26.49 29.91 21.29 27.54 28.87 19.37 26.82 29.15 18.05 2 0 13.54-999 ?-999 ?-999 ? O8 UNL A 136 mLEU^A 103 28.05 31.10 20.18 28.77 30.97 19.50 27.66 33.47 19.88 28.42 33.55 18.92 27.82 32.36 20.90 28.98 32.70 21.84 3 0 10.77-999 ?-999 ?-999 ? O8 UNL A 136 mVAL^A 104 26.62 34.28 20.07 26.01 34.00 20.81 26.30 36.64 20.19 25.56 36.60 21.19 26.39 35.46 19.26 25.08 35.38 18.45 3 0 9.87-999 ?-999 ?-999 ? O8 UNL A 136 mHIS^A 105 27.03 37.70 19.86 27.60 37.60 19.04 27.24 40.15 19.84 27.89 40.10 18.78 26.97 38.89 20.66 27.92 38.78 21.87 3 0 8.37-999 ?-999 ?-999 ? O8 UNL A 136 mILE^A 106 26.71 41.27 20.35 26.03 41.11 21.06 28.32 42.99 20.72 28.43 42.69 21.92 27.09 42.59 19.91 25.94 43.61 20.13 3 0 8.43-999 ?-999 ?-999 ? O8 UNL A 136 mGLY^A 107 29.30 43.60 20.06 29.17 43.63 19.07 30.52 45.65 20.52 30.24 46.11 19.40 30.45 44.16 20.75-999.99-999.99-999.99 1 0 6.39-999 ?-999 ?-999 ? O8 UNL A 136 mILE^A 108 30.87 46.40 21.57 31.00 45.89 22.42 32.47 48.15 21.91 32.83 47.88 23.06 31.04 47.84 21.47 30.05 48.58 22.38 3 0 8.32-999 ?-999 ?-999 ? O1 UNL A 136 mSER^A 109 33.29 48.65 20.99 32.92 48.64 20.06 34.46 50.64 21.70 34.16 51.47 20.84 34.62 49.15 21.34 35.60 48.99 20.19 2 0 6.96-999 ?-999 ?-999 ? O1 UNL A 136 mTHR.A 110 34.68 50.96 22.96 34.98 50.19 23.52 35.83 53.05 23.42 36.92 52.44 23.42 34.51 52.30 23.49 34.00 52.23 24.92 2 0 10.54-999 ?-999 ?-999 ? O1 UNL A 136 mGLN~A 111 35.73 54.37 23.35 34.79 54.69 23.27 37.97 54.83 22.43 39.13 54.67 22.80 36.89 55.26 23.41 37.43 55.34 24.83 2 0 12.79-999 ?-999 ?-999 ? O1 UNL A 136 mVAL~A 112 37.56 54.65 21.18 36.60 54.89 21.03 39.67 55.01 19.95 40.74 54.50 19.65 38.43 54.15 20.13 37.63 53.97 18.80 3 0 10.90-999 ?-999 ?-999 ? O1 UNL A 136 mHIS~A 113 39.56 56.31 20.19 38.65 56.60 20.52 41.87 56.84 20.90 43.01 57.21 20.61 40.68 57.21 19.99 40.21 58.65 20.23 3 0 14.25-999 ?-999 ?-999 ? O1 UNL A 136 mLEU~A 114 41.63 56.08 21.97 40.68 55.80 22.09 43.61 54.63 22.27 44.68 54.37 22.80 42.70 55.69 22.88 42.15 55.22 24.23 3 0 13.94-999 ?-999 ?-999 ? O4 UNL A 136 mGLY~A 115 43.18 54.02 21.16 42.24 54.24 20.91 43.35 51.84 19.97 42.27 51.52 20.45 44.04 53.13 20.39-999.99-999.99-999.99 1 0 11.86-999 ?-999 ?-999 ? O1 UNL A 136 mPRO.A 116 43.99 51.11 19.05 44.87 51.47 18.74 43.67 48.74 19.55 44.52 48.83 20.45 43.44 49.87 18.56 44.22 49.63 17.26 3 0 8.80-999 ?-999 ?-999 ? O1 UNL A 136 mALA.A 117 42.97 47.65 19.34 42.33 47.71 18.57 44.59 46.02 20.10 45.27 46.16 19.06 43.16 46.47 20.17 42.26 45.37 19.70 2 0 6.21-999 ?-999 ?-999 ? O4 UNL A 136 mGLU^A 118 45.08 45.51 21.22 44.48 45.58 22.02 46.18 43.40 21.34 45.61 42.89 22.32 46.37 44.91 21.26 47.11 45.40 22.47 2 0 8.34-999 ?-999 ?-999 ? O4 UNL A 136 mTRP^A 119 46.66 42.72 20.31 47.17 43.28 19.66 47.69 40.53 20.65 48.83 40.84 20.29 46.47 41.29 20.16 46.10 40.94 18.70 3 0 8.23-999 ?-999 ?-999 ? O4 UNL A 136 mLEU.A 120 47.44 39.54 21.50 46.47 39.41 21.67 48.37 37.27 21.62 47.98 37.05 20.47 48.48 38.73 22.13 48.38 38.87 23.65 3 0 10.89-999 ?-999 ?-999 ? O4 UNL A 136 mGLY.A 121 48.69 36.29 22.45 48.92 36.59 23.38 47.33 34.24 21.93 46.33 34.72 22.46 48.69 34.90 22.03-999.99-999.99-999.99 1 0 12.92-999 ?-999 ?-999 ? O4 UNL A 136 mSER.A 122 47.30 33.10 21.24 48.14 32.90 20.74 45.78 31.75 22.59 46.66 31.64 23.47 46.13 32.24 21.21 46.43 31.01 20.34 2 0 12.49-999 ?-999 ?-999 ? O5 UNL A 136 mVAL.A 123 44.51 31.41 22.78 43.89 31.68 22.05 44.32 29.25 23.63 43.77 28.70 22.66 44.07 30.72 23.95 42.60 31.00 24.29 3 0 10.19-999 ?-999 ?-999 ? O2 EDO A 138 mTHR~A 124 45.19 28.62 24.41 45.51 29.14 25.20 44.50 26.28 24.34 43.53 26.56 25.03 45.62 27.28 24.10 46.84 26.90 24.94 2 0 10.49-999 ?-999 ?-999 ? O2 EDO A 138 mGLU~A 125 44.63 25.08 23.80 45.46 24.94 23.24 43.48 23.74 25.52 42.38 23.51 26.01 43.60 24.08 24.03 43.83 22.82 23.19 2 0 10.75-999 ?-999 ?-999 ? O2 EDO A 138 mGLU~A 126 44.61 23.73 26.23 45.43 23.90 25.69 43.91 24.65 28.41 43.07 24.40 29.29 44.60 23.51 27.67 46.04 23.34 28.20 2 0 8.48-999 ?-999 ?-999 ? O2 EDO A 138 mGLU~A 127 44.24 25.90 28.05 44.96 25.99 27.37 42.06 26.91 28.39 41.26 27.04 29.31 43.56 27.03 28.66 44.13 28.38 28.18 2 0 5.63-999 ?-999 ?-999 ? O2 EDO A 138 mTYR~A 128 41.68 26.59 27.15 42.43 26.39 26.52 39.53 25.39 27.49 38.47 25.58 28.09 40.24 26.55 26.78 40.06 26.48 25.26 3 0 7.01-999 ?-999 ?-999 ? O2 EDO A 138 mARG~A 129 40.13 24.21 27.44 40.98 24.20 26.92 39.38 23.35 29.60 38.29 23.14 30.14 39.56 23.05 28.11 40.48 21.84 27.90 2 0 7.84-999 ?-999 ?-999 ? O2 EDO A 138 mLYS~A 130 40.41 23.88 30.25 41.22 24.07 29.68 39.26 25.18 32.00 38.56 25.07 32.99 40.33 24.14 31.69 41.66 24.57 32.28 2 0 4.85-999 ?-999 ?-999 ? O2 EDO A 138 mALA~A 131 39.16 26.18 31.14 39.83 26.17 30.40 36.72 26.68 31.07 35.81 27.15 31.74 38.13 27.19 31.26 38.41 28.36 30.29 2 0 -3.24-999 ?-999 ?-999 ? C1 EDO A 138s mTHR~A 132 36.54 25.70 30.18 37.39 25.25 29.89 34.72 23.92 30.03 33.52 23.69 30.14 35.20 25.33 29.71 35.11 25.48 28.17 2 0 6.56-999 ?-999 ?-999 ? C1 EDO A 138 mGLU~A 133 35.64 22.97 30.16 36.58 23.29 30.15 34.31 21.38 31.50 34.60 21.86 32.60 35.24 21.57 30.30 36.47 20.65 30.44 2 0 8.79-999 ?-999 ?-999 ? C1 EDO A 138 mGLY.A 134 33.18 20.71 31.26 33.08 20.42 30.31 31.32 21.60 32.76 30.59 21.46 33.74 32.19 20.43 32.30-999.99-999.99-999.99 1 0 10.71-999 ?-999 ?-999 ? C1 EDO A 138 mLYS.A 135 31.39 22.74 32.08 31.96 22.70 31.25 29.37 24.24 31.75 28.80 23.35 31.10 30.68 23.95 32.53 31.62 25.17 32.55 2 0 -9.24-999 ?-999 ?-999 ? O1 EDO A 138s mASP.B 4 12.38 39.71 24.39 11.90 40.56 24.61 14.52 38.38 24.66 14.79 37.50 25.47 13.10 38.46 24.05 13.16 38.26 22.54 2 0 -3.89-999 ?-999 ?-999 ? C2 EDO B 139s mILE.B 5 15.41 39.28 24.26 15.05 39.92 23.58 16.83 39.77 26.25 17.53 39.17 27.08 16.80 39.31 24.79 17.74 40.21 23.95 3 0 -3.89-999 ?-999 ?-999 ? O1 EDO B 139s mPHE.B 6 16.09 40.84 26.56 15.58 41.22 25.79 14.65 41.46 28.46 13.68 41.55 27.70 16.06 41.40 27.92 16.61 42.82 27.94 3 0 -3.87-999 ?-999 ?-999 ? O1 EDO B 139s mGLU.B 7 14.55 41.46 29.79 15.39 41.25 30.28 13.00 43.26 30.24 13.93 44.03 29.98 13.26 41.77 30.43 13.28 41.43 31.92 2 0 6.27-999 ?-999 ?-999 ? O1 EDO B 139 mARG.B 8 11.73 43.64 30.32 11.08 42.88 30.41 11.91 45.78 31.46 12.06 45.21 32.54 11.33 45.04 30.28 9.82 45.20 30.33 2 0 7.23-999 ?-999 ?-999 ? O1 EDO B 139 mGLY.B 9 12.21 47.05 31.26 12.00 47.39 30.34 11.68 48.56 33.07 10.63 47.99 33.32 12.79 47.85 32.33-999.99-999.99-999.99 1 0 9.65-999 ?-999 ?-999 ? O1 EDO B 139 mSER^B 10 11.91 49.83 33.41 12.78 50.19 33.08 10.34 51.66 33.30 10.92 52.05 32.29 10.96 50.60 34.19 11.67 51.26 35.39 2 0 10.87-999 ?-999 ?-999 ? O6 UNL B 136 mLYS^B 11 9.18 52.13 33.71 8.92 51.79 34.61 9.11 54.39 32.78 9.59 54.95 33.78 8.37 53.06 32.91 7.03 53.32 33.60 2 0 10.45-999 ?-999 ?-999 ? O7 UNL B 136 mGLY.B 12 9.19 54.87 31.54 8.77 54.28 30.85 8.95 57.31 31.58 7.72 57.25 31.49 9.83 56.13 31.22-999.99-999.99-999.99 1 0 7.83-999 ?-999 ?-999 ? O7 UNL B 136 mSER.B 13 9.60 58.40 31.97 10.60 58.33 31.92 8.06 60.23 31.34 8.48 60.35 30.20 8.91 59.58 32.43 9.93 60.60 32.95 2 0 7.60-999 ?-999 ?-999 ? C1 EDO B 138 mSER.B 14 6.86 60.65 31.70 6.60 60.39 32.64 6.63 62.79 30.42 6.20 63.42 29.46 6.00 61.44 30.80 4.64 61.68 31.44 2 0 -3.90-999 ?-999 ?-999 ? C1 EDO B 138s mASP.B 15 7.63 63.23 31.18 7.83 62.66 31.98 9.21 64.31 29.57 9.55 65.30 28.93 8.37 64.46 30.85 9.31 64.86 32.00 2 0 5.74-999 ?-999 ?-999 ? O1 EDO B 138 mPHE.B 16 9.55 63.07 29.20 9.16 62.35 29.76 9.86 61.89 26.99 10.47 61.73 25.93 10.43 62.83 28.07 11.76 62.29 28.59 3 0 6.41-999 ?-999 ?-999 ? O1 EDO B 138 mPHE^B 17 8.72 61.27 27.29 8.33 61.54 28.17 6.62 60.53 26.28 5.97 60.99 27.22 8.10 60.28 26.41 8.28 58.86 26.96 3 0 -5.13-999 ?-999 ?-999 ? O1 EDO B 138s mTHR^B 18 6.08 60.22 25.11 6.75 60.00 24.40 4.26 58.74 24.83 4.88 57.96 24.13 4.66 60.20 24.89 4.35 60.90 23.58 2 0 -3.57-999 ?-999 ?-999 ? O2 EDO B 138s mGLY.B 19 3.25 58.35 25.60 2.80 59.09 26.11 3.72 56.12 26.62 4.58 56.66 27.34 2.86 56.94 25.67-999.99-999.99-999.99 1 0 -4.13-999 ?-999 ?-999 ? O2 EDO B 138s mASN.B 20 3.50 54.81 26.59 2.82 54.53 25.91 5.46 53.40 26.88 5.48 52.79 25.81 4.16 53.86 27.47 3.30 52.62 27.69 2 0 7.08-999 ?-999 ?-999 ? O2 EDO B 138 mVAL^B 21 6.54 53.67 27.59 6.35 54.16 28.44 8.51 52.64 28.39 8.36 53.16 29.49 7.87 53.28 27.18 8.69 54.50 26.75 3 0 8.00-999 ?-999 ?-999 ? O7 UNL B 136 mTRP^B 22 9.19 51.53 28.18 9.11 51.20 27.24 11.48 50.94 28.91 11.93 50.56 27.83 9.99 50.85 29.22 9.61 49.38 29.32 3 0 8.16-999 ?-999 ?-999 ? O7 UNL B 136 mVAL^B 23 12.25 51.41 29.89 11.76 51.64 30.73 14.45 50.69 30.73 14.15 50.71 31.92 13.69 51.56 29.73 14.10 53.02 29.95 3 0 6.21-999 ?-999 ?-999 ? O7 UNL B 136 mLYS^B 24 15.42 49.93 30.22 15.47 49.98 29.22 17.73 49.55 30.78 18.23 49.48 29.65 16.30 49.12 31.04 16.13 47.64 30.71 2 0 8.47-999 ?-999 ?-999 ? O6 UNL B 136 mMETB 25 18.40 50.01 31.83 17.86 50.07 32.66 20.65 49.12 31.63 20.48 48.22 32.45 19.82 50.39 31.70 20.27 51.23 32.90 2 0 5.40-999 ?-999 ?-999 ? O1 EDO B 140 mLEU^B 26 21.53 49.04 30.63 21.51 49.82 30.01 23.83 48.25 30.97 24.47 47.45 31.67 22.44 47.89 30.48 22.50 47.48 29.02 3 0 -4.79-999 ?-999 ?-999 ? O1 EDO B 140s mVAL^B 27 24.29 49.43 30.59 23.70 49.89 29.92 25.27 51.43 31.55 24.99 52.32 30.74 25.53 50.00 31.09 26.66 49.96 30.05 3 0 3.80-999 ?-999 ?-999 ? O1 EDO B 140 mTHR.B 28 25.31 51.64 32.86 25.52 50.82 33.40 26.33 53.80 33.47 26.26 55.03 33.50 25.06 52.97 33.44 24.47 52.88 34.88 2 0 -3.79-999 ?-999 ?-999 ? O1 EDO B 140s mASP.B 29 27.47 53.12 33.49 27.34 52.12 33.48 28.92 54.73 34.68 29.37 55.83 34.51 28.80 53.75 33.52 29.06 54.47 32.19 2 0 -3.99-999 ?-999 ?-999 ? O2 EDO B 140s mGLU.B 30 28.50 54.30 35.87 28.21 53.35 35.87 29.83 55.78 37.41 29.89 56.90 37.92 28.47 55.15 37.06 27.98 54.35 38.26 2 0 5.76-999 ?-999 ?-999 ? O2 EDO B 140 mASN.B 31 30.90 55.05 37.14 30.69 54.17 36.71 32.92 56.26 36.27 34.06 56.69 36.38 32.26 55.51 37.43 33.12 54.30 37.83 2 0 7.85-999 ?-999 ?-999 ? O2 EDO B 140 mGLY.B 32 32.22 56.37 35.15 31.32 55.93 35.17 33.83 56.40 33.20 34.48 57.02 32.34 32.74 57.10 34.00-999.99-999.99-999.99 1 0 8.80-999 ?-999 ?-999 ? O2 EDO B 140 mVAL.B 33 34.02 55.10 33.44 33.35 54.72 34.08 35.01 54.23 31.31 36.01 54.30 30.60 35.12 54.33 32.82 35.19 52.91 33.44 3 0 8.95-999 ?-999 ?-999 ? O2 EDO B 140 mPHE.B 34 33.80 54.06 30.80 33.06 54.09 31.46 33.25 55.08 28.58 33.38 55.09 27.35 33.62 53.83 29.37 32.57 52.73 29.16 3 0 8.85-999 ?-999 ?-999 ? O2 EDO B 140 mASN.B 35 32.79 56.12 29.30 32.86 55.97 30.29 31.13 57.04 27.68 30.92 57.76 26.70 32.25 57.35 28.70 33.36 58.18 28.04 2 0 10.43-999 ?-999 ?-999 ? O2 EDO B 140 mTHR.B 36 30.39 55.99 28.00 30.58 55.63 28.91 28.31 54.78 28.03 28.62 54.15 29.05 29.39 55.40 27.12 30.03 54.28 26.20 2 0 9.24-999 ?-999 ?-999 ? O2 EDO B 140 mGLN^B 37 27.05 55.00 27.69 26.91 55.62 26.92 25.23 53.52 27.37 25.27 53.79 26.16 25.96 54.37 28.38 25.05 55.42 29.01 2 0 7.53-999 ?-999 ?-999 ? O2 EDO B 140 mVAL^B 38 24.59 52.47 27.86 24.67 52.37 28.85 22.53 51.20 27.70 22.49 50.88 28.91 23.84 51.53 27.01 24.59 50.22 26.76 3 0 7.91-999 ?-999 ?-999 ? O1 EDO B 140 mTYR^B 39 21.47 51.24 26.91 21.68 51.42 25.95 19.37 50.14 26.38 19.78 49.97 25.22 20.12 51.03 27.38 19.42 52.40 27.62 3 0 -6.64-999 ?-999 ?-999 ? O6 UNL B 136s mASP^B 40 18.32 49.50 26.86 18.23 49.55 27.86 16.01 49.45 26.25 15.63 49.77 27.38 17.38 48.81 26.02 17.36 47.32 26.37 2 0 -6.78-999 ?-999 ?-999 ? O1 EDO B 139s mVAL^B 41 15.27 49.66 25.18 15.68 49.31 24.33 12.89 49.60 24.50 13.15 49.07 23.43 13.98 50.35 25.28 14.08 51.82 24.80 3 0 5.72-999 ?-999 ?-999 ? O7 UNL B 136 mVAL^B 42 11.69 49.54 25.08 11.67 49.90 26.02 9.49 50.16 24.35 9.14 50.74 25.38 10.51 49.02 24.43 9.84 47.86 25.24 3 0 7.71-999 ?-999 ?-999 ? O1 EDO B 139 mPHE^B 43 9.04 50.48 23.14 9.50 49.97 22.41 6.74 50.71 22.54 6.75 49.96 21.55 7.99 51.48 22.90 8.29 52.39 21.70 3 0 8.93-999 ?-999 ?-999 ? O7 UNL B 136 mGLU.B 44 5.68 50.87 23.31 5.84 51.39 24.15 3.88 51.06 21.70 4.31 52.18 21.44 4.39 50.31 22.92 3.38 50.40 24.07 2 0 11.46-999 ?-999 ?-999 ? O2 EDO B 138 mPRO.B 45 2.94 50.45 20.96 2.65 49.54 21.27 2.03 52.58 20.05 1.36 52.88 21.04 2.40 51.13 19.77 1.18 50.29 19.44 3 0 12.15-999 ?-999 ?-999 ? O2 EDO B 138 mGLY.B 46 2.49 53.49 19.19 3.06 53.12 18.45 3.13 55.65 20.23 3.16 56.87 20.15 2.19 54.88 19.33-999.99-999.99-999.99 1 0 9.86-999 ?-999 ?-999 ? O2 EDO B 138 mALA.B 47 3.88 54.97 21.09 3.80 53.97 21.00 6.02 56.14 21.38 6.51 55.51 20.43 4.74 55.66 22.06 5.06 54.72 23.22 2 0 7.72-999 ?-999 ?-999 ? O2 EDO B 138 mARG^B 48 6.56 57.26 21.87 6.10 57.63 22.67 8.42 58.81 22.22 7.80 59.29 23.17 7.73 57.86 21.25 7.30 58.63 20.00 2 0 8.21-999 ?-999 ?-999 ? O8 UNL B 136 mTHR^B 49 9.69 59.09 21.97 10.11 58.55 21.24 9.82 61.50 22.33 9.25 61.67 21.28 10.38 60.13 22.72 11.90 60.13 22.42 2 0 6.14-999 ?-999 ?-999 ? O8 UNL B 136 mHIS.B 50 10.02 62.47 23.20 10.20 62.16 24.13 11.13 64.18 21.86 12.04 63.37 21.70 9.96 63.87 22.80 10.02 64.78 24.03 3 0 -7.30-999 ?-999 ?-999 ? O1 EDO B 138s mTRP.B 51 11.06 65.33 21.22 10.20 65.83 21.30 13.31 66.10 21.42 13.09 66.68 22.50 12.18 65.82 20.45 11.87 67.12 19.73 3 0 9.00-999 ?-999 ?-999 ? O3 UNL B 136 mHIS^B 52 14.51 65.68 21.06 14.54 65.18 20.19 16.93 65.86 21.07 16.91 65.50 19.90 15.66 65.94 21.89 15.69 64.99 23.08 3 0 -6.90-999 ?-999 ?-999 ? O3 UNL B 136s mSER^B 53 18.04 66.20 21.71 17.90 66.63 22.60 20.33 65.55 22.22 20.06 65.75 23.40 19.36 65.95 21.12 19.86 67.20 20.38 2 0 7.05-999 ?-999 ?-999 ? O3 UNL B 136 mHIS.B 54 21.44 64.96 21.80 21.44 64.77 20.82 23.81 65.30 22.09 24.04 65.24 20.88 22.57 64.64 22.66 22.81 63.14 22.65 3 0 -7.00-999 ?-999 ?-999 ? O3 UNL B 136s mPRO.B 55 24.62 65.91 22.95 24.30 65.99 23.90 26.80 65.32 21.85 27.49 65.61 20.89 25.91 66.40 22.46 26.53 67.07 23.70 3 0 10.64-999 ?-999 ?-999 ? O3 UNL B 136 mGLY.B 56 26.74 64.11 22.39 26.16 64.07 23.20 26.67 62.19 20.78 25.45 62.23 20.76 27.47 62.95 21.83-999.99-999.99-999.99 1 0 10.46-999 ?-999 ?-999 ? O3 UNL B 136 mGLY.B 57 27.33 61.47 19.89 28.33 61.46 19.98 25.84 59.59 19.53 26.42 59.03 20.48 26.56 60.76 18.85-999.99-999.99-999.99 1 0 10.25-999 ?-999 ?-999 ? O3 UNL B 136 mGLN^B 58 24.62 59.24 19.07 24.27 59.86 18.37 23.76 56.98 18.48 23.73 57.28 17.26 23.87 58.07 19.56 22.45 58.41 19.97 2 0 7.74-999 ?-999 ?-999 ? O3 UNL B 136 mILE^B 59 23.70 55.72 18.94 23.75 55.65 19.93 22.36 53.71 18.52 22.27 53.32 19.68 23.56 54.55 18.05 24.86 53.69 18.01 3 0 9.80-999 ?-999 ?-999 ? O3 UNL B 136 mLEU^B 60 21.43 53.43 17.61 21.56 53.88 16.72 20.50 51.28 17.13 20.89 51.31 15.96 20.33 52.56 17.92 19.00 53.20 17.53 3 0 9.24-999 ?-999 ?-999 ? O8 UNL B 136 mILE^B 61 20.21 50.15 17.78 20.00 50.28 18.75 18.84 48.21 17.41 18.52 47.89 18.55 20.20 48.84 17.14 21.29 47.90 17.68 3 0 9.82-999 ?-999 ?-999 ? O2 EDO B 139 mVAL^B 62 18.04 48.04 16.36 18.47 48.29 15.49 16.67 46.03 16.54 17.18 45.34 15.65 16.67 47.55 16.47 15.79 48.03 15.29 3 0 7.53-999 ?-999 ?-999 ? O2 EDO B 139 mTHR^B 63 16.04 45.50 17.59 15.59 46.17 18.17 14.65 43.44 17.54 14.57 42.23 17.30 16.02 44.08 17.84 16.47 43.79 19.28 2 0 -4.15-999 ?-999 ?-999 ? O2 EDO B 139s mARG^B 64 13.58 44.23 17.55 13.76 45.17 17.82 11.31 44.82 16.81 11.42 45.94 17.30 12.26 43.72 17.18 11.64 42.94 18.35 2 0 4.62-999 ?-999 ?-999 ? O2 EDO B 139 mGLY^B 65 10.33 44.49 15.97 10.47 43.62 15.50 9.33 46.35 14.64 10.09 46.13 13.70 9.18 45.34 15.76-999.99-999.99-999.99 1 0 8.01-999 ?-999 ?-999 ? O2 EDO B 139 mLYS^B 66 8.58 47.45 14.76 8.04 47.49 15.60 8.48 49.85 14.40 7.79 50.05 15.39 8.55 48.49 13.74 7.33 48.31 12.85 2 0 11.26-999 ?-999 ?-999 ? O2 EDO B 139 mGLY^B 67 9.19 50.82 13.82 9.64 50.57 12.96 9.77 53.17 13.47 9.93 52.92 12.28 9.29 52.12 14.43-999.99-999.99-999.99 1 0 11.77-999 ?-999 ?-999 ? C1 EDO B 137 mPHE^B 68 10.00 54.35 14.00 9.92 54.37 15.00 11.47 56.24 13.91 11.53 56.23 15.14 10.36 55.50 13.20 9.15 56.40 13.01 3 0 8.26-999 ?-999 ?-999 ? C1 EDO B 137 mTYR^B 69 12.36 56.81 13.10 12.30 56.50 12.16 13.19 59.01 12.63 13.08 58.86 11.40 13.34 57.78 13.53 14.74 57.20 13.39 3 0 -5.50-999 ?-999 ?-999 ? C1 EDO B 137s mGLN^B 70 13.16 60.20 13.22 13.22 60.18 14.22 13.93 62.53 12.99 13.88 62.81 14.18 13.06 61.43 12.42 11.61 61.90 12.30 2 0 -3.47-999 ?-999 ?-999 ? O1 EDO B 137s mGLU^B 71 14.70 63.17 12.10 14.68 62.75 11.19 14.66 65.58 12.04 13.87 65.54 11.10 15.50 64.35 12.41 16.81 64.33 11.62 2 0 -3.60-999 ?-999 ?-999 ? O1 EDO B 137s mARG.B 72 14.81 66.67 12.78 15.53 66.65 13.47 14.13 68.35 11.16 15.24 68.46 10.69 13.92 67.78 12.56 14.00 68.86 13.64 2 0 6.40-999 ?-999 ?-999 ? O1 EDO B 137 mGLY.B 73 13.02 68.62 10.47 12.17 68.47 10.98 13.31 68.02 8.03 13.35 68.35 6.86 13.06 69.08 9.09-999.99-999.99-999.99 1 0 7.14-999 ?-999 ?-999 ? O1 EDO B 137 mLYS.B 74 13.44 66.75 8.42 13.32 66.59 9.40 12.67 64.64 7.46 11.98 64.48 8.47 13.76 65.69 7.45 15.09 65.01 7.75 2 0 -4.26-999 ?-999 ?-999 ? O1 EDO B 137s mPRO.B 75 12.51 63.91 6.34 13.10 64.14 5.57 11.85 61.75 7.31 13.02 61.45 7.53 11.52 62.85 6.32 11.59 62.32 4.88 3 0 -4.75-999 ?-999 ?-999 ? O1 EDO B 137s mALA.B 76 10.82 61.18 7.92 9.92 61.55 7.68 11.58 58.84 8.15 11.29 58.60 6.99 11.04 60.08 8.86 9.75 59.75 9.60 2 0 4.47-999 ?-999 ?-999 ? C1 EDO B 137 mARG^B 77 12.33 58.04 8.90 12.46 58.40 9.82 12.20 55.61 9.13 12.00 55.64 10.32 12.93 56.78 8.45 14.39 56.74 8.90 2 0 4.90-999 ?-999 ?-999 ? C1 EDO B 137 mILE^B 78 11.81 54.58 8.37 12.02 54.69 7.40 12.20 52.45 9.48 13.16 52.13 8.80 11.15 53.41 8.93 10.30 52.66 7.89 3 0 8.55-999 ?-999 ?-999 ? O2 EDO B 137 mLEU^B 79 11.97 51.97 10.69 11.12 52.31 11.10 12.23 49.66 11.49 11.04 49.52 11.77 12.86 51.04 11.37 13.20 51.54 12.77 3 0 9.90-999 ?-999 ?-999 ? O2 EDO B 137 mLYS^B 80 13.04 48.63 11.28 13.94 48.89 10.94 13.85 46.52 12.09 14.97 47.07 12.12 12.64 47.26 11.55 12.11 46.60 10.28 2 0 10.92-999 ?-999 ?-999 ? O2 EDO B 139 mLYS.B 81 13.61 45.29 12.52 12.66 44.99 12.39 15.90 44.44 12.30 15.84 44.25 11.08 14.63 44.45 13.14 14.11 43.03 13.28 2 0 8.23-999 ?-999 ?-999 ? O2 EDO B 139 mGLY.B 82 17.04 44.62 12.94 16.95 44.73 13.93 18.82 46.04 11.90 20.02 46.22 11.72 18.31 44.65 12.23-999.99-999.99-999.99 1 0 10.00-999 ?-999 ?-999 ? O2 EDO B 139 mASP.B 83 17.93 47.04 11.83 16.99 46.80 12.06 19.30 48.98 12.50 19.15 48.74 13.70 18.36 48.37 11.45 17.15 49.29 11.20 2 0 11.56-999 ?-999 ?-999 ? O2 EDO B 137 mVAL^B 84 20.27 49.74 12.01 20.28 49.77 11.01 21.11 51.95 12.46 21.26 52.31 11.28 21.22 50.48 12.83 22.67 50.00 12.57 3 0 10.79-999 ?-999 ?-999 ? O2 EDO B 137 mVAL^B 85 20.81 52.78 13.45 20.70 52.32 14.34 21.81 54.94 13.96 22.02 54.82 15.17 20.66 54.21 13.28 19.33 54.69 13.90 3 0 7.92-999 ?-999 ?-999 ? O2 EDO B 137 mGLU^B 86 22.56 55.70 13.16 22.32 55.62 12.19 23.02 57.94 13.79 22.64 58.55 12.78 23.62 56.56 13.67 24.80 56.56 12.68 2 0 8.77-999 ?-999 ?-999 ? O2 EDO B 137 mILE^B 87 22.85 58.41 15.02 23.17 57.79 15.73 23.40 60.70 15.54 24.05 60.61 16.58 22.26 59.73 15.27 21.34 59.69 16.48 3 0 8.46-999 ?-999 ?-999 ? O2 EDO B 137 mPRO.B 88 23.65 61.63 14.61 23.02 61.69 13.83 24.70 63.37 16.04 23.58 63.67 16.47 24.82 62.46 14.82 24.92 63.26 13.54 3 0 10.23-999 ?-999 ?-999 ? C2 EDO B 137 mPRO.B 89 25.85 63.77 16.61 26.66 63.33 16.22 25.06 65.95 17.43 25.10 66.51 16.34 25.93 64.74 17.70 27.40 65.18 17.65 3 0 11.48-999 ?-999 ?-999 ? O3 UNL B 136 mASN.B 90 24.24 66.31 18.41 24.21 65.63 19.15 22.30 67.63 17.48 21.63 68.65 17.39 23.47 67.57 18.43 24.40 68.76 18.17 2 0 11.19-999 ?-999 ?-999 ? O3 UNL B 136 mVAL.B 91 22.04 66.54 16.76 22.65 65.77 16.91 19.64 66.39 16.61 19.52 65.50 17.45 20.94 66.52 15.83 21.07 65.34 14.81 3 0 9.69-999 ?-999 ?-999 ? O1 EDO B 137 mVAL.B 92 18.66 67.26 16.33 18.88 67.92 15.62 16.50 66.16 16.36 16.26 66.25 15.17 17.39 67.18 17.05 16.68 68.54 17.12 3 0 9.31-999 ?-999 ?-999 ? O1 EDO B 137 mHIS^B 93 15.97 65.22 17.14 16.08 65.39 18.12 14.31 63.43 17.57 14.27 63.77 18.77 15.30 64.06 16.58 16.36 63.01 16.23 3 0 7.24-999 ?-999 ?-999 ? O1 EDO B 137 mTRP^B 94 13.50 62.51 17.06 13.46 62.51 16.06 12.78 60.21 17.32 13.13 60.01 16.17 12.73 61.61 17.91 11.28 62.08 18.05 3 0 8.12-999 ?-999 ?-999 ? O9 UNL B 136 mHIS^B 95 12.47 59.23 18.16 12.42 59.52 19.11 11.14 57.28 18.59 10.85 57.81 19.69 12.23 57.87 17.70 13.49 57.00 17.69 3 0 -7.41-999 ?-999 ?-999 ? O8 UNL B 136s mGLY^B 96 10.54 56.21 18.08 10.92 55.89 17.22 8.79 54.51 17.90 9.25 54.23 16.78 9.43 55.58 18.75-999.99-999.99-999.99 1 0 8.17-999 ?-999 ?-999 ? O8 UNL B 136 mALA^B 97 7.72 53.92 18.42 7.46 54.31 19.31 6.16 53.28 16.59 5.82 54.45 16.44 7.01 52.82 17.76 6.12 52.11 18.78 2 0 11.27-999 ?-999 ?-999 ? O8 UNL B 136 mALA.B 98 5.79 52.31 15.75 6.28 51.45 15.86 3.43 52.60 15.49 3.32 52.18 16.65 4.77 52.54 14.76 4.78 51.43 13.74 2 0 14.51-999 ?-999 ?-999 ? C1 EDO B 137 mPRO.B 99 2.38 53.13 14.81 2.57 53.44 13.88 0.48 51.89 15.85 -0.35 51.83 16.75 1.08 53.23 15.46 0.19 53.89 14.39 3 0 14.04-999 ?-999 ?-999 ? O2 EDO B 138 mASP.B 100 0.93 50.84 15.17 1.77 51.03 14.66 1.10 48.46 15.82 0.62 47.34 15.96 0.29 49.53 15.13 0.14 49.10 13.66 2 0 16.60-999 ?-999 ?-999 ? O2 EDO B 138 mGLU.B 101 2.32 48.78 16.22 2.48 49.77 16.29 4.39 48.35 17.41 4.77 49.51 17.24 3.31 47.76 16.53 3.92 47.23 15.23 2 0 13.14-999 ?-999 ?-999 ? O2 EDO B 139 mGLU.B 102 4.87 47.56 18.35 4.45 46.65 18.37 7.26 48.07 18.56 7.46 47.46 17.50 5.91 47.99 19.27 6.02 47.03 20.46 2 0 10.40-999 ?-999 ?-999 ? O2 EDO B 139 mLEU^B 103 8.18 48.80 19.17 7.83 49.29 19.98 10.42 48.58 19.93 10.20 49.14 21.02 9.55 48.89 18.73 9.88 50.28 18.20 3 0 8.62-999 ?-999 ?-999 ? O2 EDO B 139 mVAL^B 104 11.38 47.69 19.72 11.34 47.26 18.82 13.78 47.61 20.13 14.12 47.10 19.05 12.40 47.38 20.72 12.29 45.92 21.21 3 0 -5.67-999 ?-999 ?-999 ? O2 EDO B 139s mHIS^B 105 14.61 48.37 20.84 14.24 48.76 21.68 16.92 48.80 21.52 16.55 49.27 22.61 15.95 48.59 20.38 16.04 49.75 19.38 3 0 6.51-999 ?-999 ?-999 ? C1 EDO B 139 mILE^B 106 18.16 48.46 21.24 18.25 47.90 20.41 19.70 50.30 21.70 19.63 50.71 20.54 19.29 48.88 22.06 20.49 47.91 21.85 3 0 7.45-999 ?-999 ?-999 ? C1 EDO B 139 mGLY^B 107 20.12 51.07 22.69 20.04 50.64 23.59 22.01 52.57 23.11 22.24 52.10 24.21 20.65 52.41 22.46-999.99-999.99-999.99 1 0 7.15-999 ?-999 ?-999 ? O7 UNL B 136 mILE^B 108 22.91 53.25 22.41 22.57 53.57 21.52 24.46 54.99 22.82 24.36 55.59 21.73 24.26 53.49 22.89 25.28 52.80 22.00 3 0 8.96-999 ?-999 ?-999 ? O5 UNL B 136 mSER^B 109 24.70 55.61 23.97 24.63 55.01 24.77 26.55 57.15 24.09 27.20 56.62 25.01 25.03 57.03 24.05 24.41 57.65 25.30 2 0 7.44-999 ?-999 ?-999 ? O1 UNL B 136 mTHR.B 110 27.14 57.79 23.09 26.53 58.16 22.39 28.98 59.28 23.62 28.16 60.22 23.67 28.60 57.92 23.08 29.21 57.74 21.66 2 0 10.82-999 ?-999 ?-999 ? O1 UNL B 136 mGLN~B 111 30.24 59.38 24.01 30.73 58.51 24.00 29.93 61.29 25.45 29.54 62.44 25.35 30.83 60.66 24.42 31.04 61.59 23.21 2 0 12.65-999 ?-999 ?-999 ? O1 UNL B 136 mVAL~B 112 29.62 60.51 26.49 30.10 59.63 26.51 29.10 62.23 28.18 28.27 63.11 28.41 28.65 60.93 27.49 28.37 59.81 28.49 3 0 10.49-999 ?-999 ?-999 ? O1 UNL B 136 mHIS~B 113 30.41 62.39 28.40 30.99 61.67 28.03 30.67 64.89 28.40 30.73 65.94 29.03 30.90 63.56 29.14 32.38 63.40 29.55 3 0 13.53-999 ?-999 ?-999 ? O1 UNL B 136 mLEU~B 114 30.39 64.85 27.10 30.43 63.94 26.70 28.74 66.71 26.88 28.47 67.89 26.65 30.04 66.09 26.35 29.95 65.85 24.84 3 0 13.41-999 ?-999 ?-999 ? O1 UNL B 136 mGLY~B 115 27.94 65.91 27.58 28.17 64.94 27.52 25.55 65.66 28.11 25.49 64.79 27.24 26.83 66.43 28.34-999.99-999.99-999.99 1 0 11.16-999 ?-999 ?-999 ? O1 UNL B 136 mPRO.B 116 24.51 65.98 28.88 24.63 66.79 29.45 22.38 65.57 27.71 22.64 66.55 27.03 23.31 65.17 28.85 22.66 65.50 30.20 3 0 7.99-999 ?-999 ?-999 ? O1 UNL B 136 mALA.B 117 21.34 64.78 27.50 21.31 63.97 28.08 19.68 66.43 26.81 19.48 66.79 27.98 20.35 65.10 26.50 19.30 64.01 26.43 2 0 5.93-999 ?-999 ?-999 ? O1 UNL B 136 mGLU^B 118 19.40 67.18 25.74 19.78 66.81 24.89 17.23 68.00 25.29 17.10 67.54 24.17 18.61 68.40 25.78 19.23 69.46 24.86 2 0 8.88-999 ?-999 ?-999 ? O1 UNL B 136 mTRP^B 119 16.22 68.16 26.13 16.49 68.59 27.00 14.06 68.95 25.37 14.14 70.02 25.98 14.86 67.75 25.81 14.20 67.10 27.02 3 0 8.72-999 ?-999 ?-999 ? O3 UNL B 136 mLEU.B 120 13.29 68.78 24.29 13.01 67.83 24.15 11.42 69.95 22.94 11.10 70.60 21.93 12.89 69.90 23.42 13.83 69.91 22.19 3 0 11.29-999 ?-999 ?-999 ? O3 UNL B 136 mGLY.B 121 10.52 69.32 23.68 10.89 68.80 24.44 8.55 68.16 22.72 9.29 67.44 22.04 9.09 69.42 23.36-999.99-999.99-999.99 1 0 8.66-999 ?-999 ?-999 ? O1 EDO B 138 mSER.B 122 7.26 67.89 22.94 6.76 68.60 23.42 6.55 66.63 20.99 6.45 67.68 20.36 6.67 66.63 22.49 5.26 66.48 23.07 2 0 6.20-999 ?-999 ?-999 ? O1 EDO B 138 mVAL.B 123 6.53 65.42 20.42 6.77 64.67 21.05 4.70 65.22 19.01 4.07 64.38 19.63 6.20 65.21 19.04 6.75 63.85 18.52 3 0 8.56-999 ?-999 ?-999 ? O1 EDO B 138 mTHR~B 124 4.11 66.20 18.34 4.72 66.78 17.80 1.98 65.25 17.66 2.58 64.53 16.87 2.68 66.38 18.39 2.27 67.73 17.76 2 0 9.35-999 ?-999 ?-999 ? O1 EDO B 138 mGLU~B 125 0.69 65.10 17.94 0.34 65.70 18.66 -0.02 64.35 15.71 0.03 63.39 14.94 -0.12 64.13 17.22 -1.57 64.20 17.72 2 0 10.78-999 ?-999 ?-999 ? C2 EDO B 138 mGLU~B 126 0.03 65.62 15.30 -0.01 66.29 16.04 1.46 65.55 13.31 1.51 64.93 12.24 0.13 65.98 13.89 -0.05 67.49 13.70 2 0 -14.07-999 ?-999 ?-999 ? O1 EDO B 138s mGLU~B 127 2.55 65.87 14.01 2.38 66.36 14.86 3.94 63.98 13.42 4.43 63.44 12.43 3.88 65.49 13.53 4.97 66.03 14.46 2 0 12.17-999 ?-999 ?-999 ? O1 EDO B 137 mTYR~B 128 3.42 63.31 14.44 2.99 63.87 15.14 2.69 61.22 13.36 3.19 60.34 12.67 3.50 61.85 14.48 3.03 61.32 15.83 3 0 12.43-999 ?-999 ?-999 ? O1 EDO B 137 mARG~B 129 1.47 61.69 13.15 1.18 62.42 13.77 1.30 61.40 10.74 1.35 60.51 9.90 0.64 61.15 12.08 -0.76 61.77 12.07 2 0 -14.53-999 ?-999 ?-999 ? O1 EDO B 137s mLYS~B 130 1.81 62.62 10.56 1.75 63.22 11.36 3.55 62.11 8.97 3.68 61.64 7.85 2.38 63.02 9.29 2.83 64.49 9.33 2 0 12.56-999 ?-999 ?-999 ? O1 EDO B 137 mALA~B 131 4.39 61.86 9.97 4.17 62.30 10.84 5.17 59.54 9.51 5.90 58.85 8.80 5.55 61.00 9.78 6.44 61.08 11.02 2 0 9.45-999 ?-999 ?-999 ? O1 EDO B 137 mTHR~B 132 4.06 59.08 10.09 3.45 59.79 10.44 2.62 57.13 9.35 2.60 55.96 8.98 3.79 57.64 10.17 3.54 57.20 11.64 2 0 12.04-999 ?-999 ?-999 ? O1 EDO B 137 mGLU~B 133 1.66 58.00 9.07 1.86 58.93 9.36 0.67 56.89 7.07 1.29 57.45 6.16 0.42 57.60 8.40 -0.46 58.83 8.17 2 0 15.25-999 ?-999 ?-999 ? O1 EDO B 137 mGLY.B 134 0.16 55.66 6.96 -0.30 55.34 7.79 1.64 54.38 5.33 1.87 54.11 4.16 0.25 54.86 5.74-999.99-999.99-999.99 1 0 16.72-999 ?-999 ?-999 ? C1 EDO B 137 mLYS.B 135 2.57 54.28 6.29 2.25 54.55 7.20 4.26 52.53 6.79 3.54 52.16 7.72 3.93 53.82 6.01 4.95 54.91 6.37 2 0 13.90-999 ?-999 ?-999 ? C1 EDO B 137 mASP.C 3 47.38 96.61 8.71 47.83 96.96 7.88 46.17 94.67 9.74 46.68 93.70 10.31 46.72 96.08 9.94 45.60 97.04 10.40 2 0 20.67-999 ?-999 ?-999 ? O7 UNL C 136 mASP.C 4 45.13 94.53 8.91 44.87 95.37 8.44 45.37 92.29 7.94 46.27 92.72 7.22 44.47 93.24 8.73 43.10 93.41 8.07 2 0 16.99-999 ?-999 ?-999 ? O7 UNL C 136 mILE.C 5 45.15 90.99 8.12 44.36 90.80 8.70 45.70 89.80 6.00 46.61 89.54 5.20 46.00 89.96 7.51 45.85 88.62 8.29 3 0 16.20-999 ?-999 ?-999 ? O1 EDO C 138 mPHE.C 6 44.43 89.97 5.64 43.84 90.29 6.38 43.17 90.90 3.71 42.58 91.69 4.46 43.93 89.72 4.28 42.96 88.54 4.30 3 0 13.78-999 ?-999 ?-999 ? O1 EDO C 138 mGLU.C 7 43.14 90.99 2.38 43.77 90.38 1.90 40.81 91.39 1.88 40.60 90.19 2.08 42.23 91.93 1.72 42.56 92.06 0.23 2 0 14.66-999 ?-999 ?-999 ? O1 EDO C 138 mARG.C 8 39.84 92.29 1.80 40.15 93.23 1.63 38.04 91.10 0.73 38.60 91.27 -0.36 38.45 91.91 1.94 37.56 93.14 2.11 2 0 12.39-999 ?-999 ?-999 ? O7 UNL C 136 mGLY.C 9 37.08 90.21 0.92 36.69 90.21 1.84 35.50 89.91 -0.93 35.50 91.09 -1.24 36.66 89.32 -0.15-999.99-999.99-999.99 1 0 10.69-999 ?-999 ?-999 ? O7 UNL C 136 mSER^C 10 34.51 89.08 -1.23 34.62 88.16 -0.86 32.15 89.50 -1.12 32.11 88.81 -0.11 33.36 89.49 -2.02 33.15 88.49 -3.17 2 0 10.90-999 ?-999 ?-999 ? O7 UNL C 136 mLYS^C 11 31.16 90.26 -1.51 31.31 90.66 -2.42 29.19 89.22 -0.56 28.92 88.53 -1.56 29.98 90.50 -0.71 29.08 91.53 -1.37 2 0 10.39-999 ?-999 ?-999 ? O7 UNL C 136 mGLY.C 12 28.80 88.93 0.67 29.09 89.59 1.36 26.56 87.88 0.61 25.99 88.97 0.68 28.03 87.73 0.98-999.99-999.99-999.99 1 0 7.82-999 ?-999 ?-999 ? O7 UNL C 136 mSER.C 13 25.96 86.76 0.24 26.52 85.94 0.32 23.59 87.16 0.83 23.66 86.72 1.97 24.60 86.75 -0.25 24.23 85.34 -0.74 2 0 9.97-999 ?-999 ?-999 ? O8 UNL C 136 mSER.C 14 22.66 88.02 0.44 22.79 88.37 -0.48 20.66 87.19 1.75 19.92 87.30 2.70 21.54 88.39 1.33 20.66 89.45 0.66 2 0 12.06-999 ?-999 ?-999 ? O7 UNL C 136 mASP.C 15 20.75 86.07 1.03 21.34 86.15 0.22 20.65 84.21 2.67 19.98 83.43 3.34 20.06 84.85 1.42 20.14 83.80 0.29 2 0 11.99-999 ?-999 ?-999 ? O5 UNL C 136 mPHE.C 16 21.91 84.52 2.98 22.33 85.21 2.39 23.10 84.81 5.18 23.49 84.35 6.26 22.59 83.87 4.09 23.73 83.02 3.55 3 0 8.31-999 ?-999 ?-999 ? O5 UNL C 136 mPHE^C 17 23.09 86.11 4.89 22.69 86.31 3.99 22.67 88.32 5.89 22.02 88.70 4.90 23.61 87.14 5.78 24.95 87.68 5.26 3 0 8.22-999 ?-999 ?-999 ? O6 UNL C 136 mTHR^C 18 22.64 88.93 7.07 23.14 88.45 7.79 23.01 91.23 7.39 23.97 91.07 8.12 21.95 90.17 7.30 21.14 90.10 8.61 2 0 11.16-999 ?-999 ?-999 ? O6 UNL C 136 mGLY.C 19 22.85 92.30 6.62 21.99 92.33 6.11 25.01 93.03 5.59 24.98 92.04 4.84 23.87 93.34 6.54-999.99-999.99-999.99 1 0 12.42-999 ?-999 ?-999 ? O6 UNL C 136 mASN.C 20 26.02 93.88 5.63 25.91 94.59 6.32 28.23 92.89 5.34 28.77 93.19 6.39 27.18 93.79 4.76 27.83 95.18 4.59 2 0 11.54-999 ?-999 ?-999 ? O7 UNL C 136 mVAL^C 21 28.53 91.81 4.63 27.98 91.72 3.79 30.42 90.60 3.79 29.91 90.48 2.67 29.55 90.85 5.01 28.90 89.53 5.46 3 0 8.07-999 ?-999 ?-999 ? O7 UNL C 136 mTRP^C 22 31.73 90.53 4.01 31.96 90.72 4.97 33.38 88.89 3.29 33.90 88.71 4.39 32.73 90.22 2.99 33.80 91.31 2.98 3 0 8.14-999 ?-999 ?-999 ? O7 UNL C 136 mVAL^C 23 33.36 87.98 2.33 32.91 88.28 1.49 35.08 86.44 1.51 34.92 86.68 0.31 33.94 86.64 2.49 32.88 85.56 2.24 3 0 6.08-999 ?-999 ?-999 ? O7 UNL C 136 mLYS^C 24 36.23 86.02 2.02 36.24 85.96 3.02 37.69 84.21 1.42 37.97 83.82 2.55 37.36 85.66 1.17 38.58 86.53 1.51 2 0 8.48-999 ?-999 ?-999 ? O8 UNL C 136 mMETC 25 37.63 83.39 0.37 37.31 83.82 -0.48 39.53 81.88 0.56 40.22 82.46 -0.27 38.02 81.97 0.50 37.51 81.13 -0.65 2 0 6.19-999 ?-999 ?-999 ? O1 EDO C 138 mLEU^C 26 40.04 81.16 1.55 39.35 80.78 2.17 41.90 79.57 1.22 42.92 79.42 0.52 41.49 80.96 1.71 41.88 81.13 3.17 3 0 -5.10-999 ?-999 ?-999 ? O1 EDO C 138s mVAL^C 27 41.10 78.58 1.59 40.42 78.85 2.27 39.86 76.72 0.62 38.95 76.52 1.45 41.23 77.21 1.07 41.82 76.26 2.13 3 0 -3.50-999 ?-999 ?-999 ? O1 EDO C 138s mTHR.C 28 39.66 76.63 -0.69 40.44 76.92 -1.25 38.33 74.62 -1.29 37.26 74.04 -1.34 38.38 76.15 -1.23 38.01 76.78 -2.61 2 0 -3.74-999 ?-999 ?-999 ? C2 EDO C 138s mASP.C 29 39.50 73.97 -1.25 40.29 74.59 -1.17 38.84 71.92 -2.49 38.10 70.98 -2.32 39.62 72.51 -1.32 39.13 71.90 0.00 2 0 -3.53-999 ?-999 ?-999 ? O2 EDO C 138s mGLU.C 30 39.03 72.48 -3.68 39.75 73.16 -3.71 38.36 70.63 -5.18 37.41 70.01 -5.67 38.22 72.11 -4.83 38.60 72.96 -6.04 2 0 5.27-999 ?-999 ?-999 ? O2 EDO C 138 mASN.C 31 39.54 70.07 -4.92 40.20 70.69 -4.49 39.53 67.71 -4.09 39.76 66.51 -4.24 39.82 68.68 -5.25 41.28 68.55 -5.72 2 0 6.71-999 ?-999 ?-999 ? O2 EDO C 138 mGLY.C 32 39.03 68.21 -2.95 38.92 69.20 -2.97 39.83 66.75 -0.98 39.62 65.92 -0.08 38.67 67.34 -1.81-999.99-999.99-999.99 1 0 7.88-999 ?-999 ?-999 ? O2 EDO C 138 mVAL.C 33 41.05 67.23 -1.23 41.05 67.98 -1.89 42.29 66.85 0.92 42.67 65.93 1.63 42.27 66.69 -0.60 43.52 67.35 -1.22 3 0 7.78-999 ?-999 ?-999 ? O2 EDO C 138 mPHE.C 34 41.88 68.01 1.41 41.54 68.64 0.71 40.67 67.99 3.61 40.72 67.85 4.83 41.95 68.31 2.84 42.36 69.79 3.04 3 0 7.99-999 ?-999 ?-999 ? O2 EDO C 138 mASN.C 35 39.55 67.85 2.88 39.72 67.84 1.90 37.93 68.84 4.47 37.24 68.64 5.46 38.21 67.72 3.46 38.03 66.35 4.11 2 0 9.80-999 ?-999 ?-999 ? O2 EDO C 138 mTHR^C 36 38.46 70.02 4.17 38.87 70.04 3.26 38.44 72.41 4.16 39.17 72.46 3.16 38.44 71.17 5.07 39.72 71.18 5.95 2 0 9.06-999 ?-999 ?-999 ? C2 EDO C 138 mGLN^C 37 37.60 73.39 4.48 36.95 73.17 5.21 38.01 75.73 4.85 37.82 75.54 6.06 37.64 74.67 3.83 36.30 74.95 3.16 2 0 7.37-999 ?-999 ?-999 ? C2 EDO C 138 mVAL^C 38 38.60 76.82 4.38 38.71 76.81 3.38 38.67 79.21 4.54 38.95 79.39 3.35 39.05 77.92 5.24 40.57 77.89 5.51 3 0 8.02-999 ?-999 ?-999 ? O1 EDO C 138 mTYR^C 39 38.03 80.10 5.30 37.86 79.79 6.24 38.03 82.48 5.82 38.35 82.20 6.97 37.61 81.39 4.81 36.08 81.42 4.56 3 0 -6.55-999 ?-999 ?-999 ? O8 UNL C 136s mASP^C 40 38.06 83.70 5.32 38.00 83.74 4.33 36.94 85.73 5.92 36.49 85.92 4.78 38.18 84.87 6.15 39.43 85.66 5.79 2 0 7.36-999 ?-999 ?-999 ? O7 UNL C 136 mVAL^C 41 36.39 86.26 7.01 36.90 86.09 7.85 35.22 88.32 7.70 35.79 88.37 8.78 35.13 87.01 6.93 33.93 86.15 7.42 3 0 5.69-999 ?-999 ?-999 ? O7 UNL C 136 mVAL^C 42 34.68 89.38 7.09 34.38 89.20 6.15 33.04 91.00 7.80 32.36 91.07 6.77 34.53 90.67 7.72 35.23 91.81 6.93 3 0 8.46-999 ?-999 ?-999 ? O7 UNL C 136 mPHE^C 43 32.54 91.16 9.03 33.20 90.91 9.74 31.29 93.14 9.67 31.97 93.52 10.64 31.19 91.67 9.31 30.55 90.95 10.52 3 0 9.06-999 ?-999 ?-999 ? O7 UNL C 136 mGLU.C 44 30.60 93.96 8.90 30.19 93.56 8.08 29.51 95.42 10.47 28.73 94.48 10.72 30.46 95.34 9.27 29.93 96.15 8.10 2 0 12.61-999 ?-999 ?-999 ? O7 UNL C 136 mPRO.C 45 29.55 96.53 11.22 30.19 97.23 10.90 27.23 96.29 12.15 26.61 96.75 11.17 28.69 96.67 12.40 28.85 98.14 12.76 3 0 14.74-999 ?-999 ?-999 ? O6 UNL C 136 mGLY.C 46 26.69 95.42 13.01 27.31 95.12 13.73 25.10 93.77 11.98 24.05 93.15 12.02 25.31 94.97 12.89-999.99-999.99-999.99 1 0 14.15-999 ?-999 ?-999 ? O6 UNL C 136 mALA.C 47 26.08 93.43 11.14 26.92 93.97 11.23 26.12 91.00 10.83 26.91 90.86 11.79 25.88 92.36 10.17 26.78 92.56 8.97 2 0 10.83-999 ?-999 ?-999 ? O6 UNL C 136 mARG^C 48 25.42 89.98 10.32 24.84 90.21 9.55 25.02 87.59 9.95 24.28 87.88 9.01 25.54 88.65 10.90 24.77 88.55 12.24 2 0 8.20-999 ?-999 ?-999 ? O6 UNL C 136 mTHR^C 49 25.40 86.35 10.21 26.09 86.26 10.94 23.37 85.07 9.87 22.92 85.57 10.89 24.85 85.23 9.49 25.60 83.92 9.80 2 0 6.24-999 ?-999 ?-999 ? O6 UNL C 136 mHIS.C 50 22.64 84.37 9.03 23.02 84.31 8.10 21.72 82.60 10.33 22.88 82.20 10.44 21.39 83.75 9.43 20.65 83.23 8.21 3 0 8.66-999 ?-999 ?-999 ? O5 UNL C 136 mTRP.C 51 20.70 82.08 11.01 19.85 82.60 10.97 21.15 79.75 10.76 20.52 79.64 9.69 20.83 80.86 11.75 19.52 80.50 12.45 3 0 8.86-999 ?-999 ?-999 ? O1 UNL C 136 mHIS^C 52 22.11 78.91 11.11 22.57 79.13 11.98 23.17 76.71 11.09 23.51 76.93 12.25 22.43 77.78 10.29 23.27 78.22 9.10 3 0 -6.85-999 ?-999 ?-999 ? O1 UNL C 136s mSER^C 53 23.42 75.58 10.45 22.98 75.49 9.56 25.12 73.92 9.99 24.82 74.03 8.81 24.28 74.57 11.06 23.45 73.53 11.83 2 0 7.03-999 ?-999 ?-999 ? O1 UNL C 136 mHIS.C 54 26.19 73.26 10.43 26.34 73.36 11.41 27.16 71.08 10.13 27.42 70.92 11.34 27.07 72.48 9.58 28.48 73.05 9.63 3 0 -7.06-999 ?-999 ?-999 ? O1 UNL C 136s mPRO.C 55 26.98 70.07 9.27 26.69 70.33 8.35 28.57 68.43 10.32 28.68 67.69 11.29 27.19 68.69 9.70 26.94 67.88 8.42 3 0 10.66-999 ?-999 ?-999 ? O3 UNL C 136 mGLY.C 56 29.60 69.08 9.80 29.37 69.61 8.98 31.21 70.11 11.40 30.58 71.15 11.40 30.95 69.01 10.37-999.99-999.99-999.99 1 0 10.45-999 ?-999 ?-999 ? O3 UNL C 136 mGLY.C 57 32.13 69.90 12.31 32.59 69.02 12.28 33.05 72.15 12.59 33.84 71.92 11.67 32.38 70.97 13.28-999.99-999.99-999.99 1 0 10.19-999 ?-999 ?-999 ? O1 UNL C 136 mGLN^C 58 32.74 73.39 13.03 32.00 73.39 13.69 34.29 75.24 13.67 33.95 75.18 14.87 33.42 74.62 12.57 32.44 75.69 12.16 2 0 7.68-999 ?-999 ?-999 ? O1 UNL C 136 mILE^C 59 35.38 75.88 13.25 35.51 75.85 12.26 36.45 78.02 13.71 36.78 78.26 12.55 36.30 76.56 14.17 37.70 75.88 14.18 3 0 9.77-999 ?-999 ?-999 ? O1 UNL C 136 mLEU^C 60 36.21 78.98 14.60 35.88 78.66 15.49 37.64 80.91 15.05 37.81 80.58 16.23 36.44 80.39 14.27 35.23 81.25 14.63 3 0 9.30-999 ?-999 ?-999 ? O6 UNL C 136 mILE^C 61 38.48 81.70 14.38 38.26 81.79 13.40 39.47 83.88 14.78 39.60 84.35 13.64 39.59 82.38 15.01 40.95 81.89 14.48 3 0 11.81-999 ?-999 ?-999 ? O6 UNL C 136 mVAL^C 62 39.20 84.62 15.85 39.21 84.12 16.72 40.22 86.82 15.66 41.09 86.72 16.54 38.91 86.04 15.75 38.06 86.56 16.95 3 0 12.21-999 ?-999 ?-999 ? O6 UNL C 136 mTHR^C 63 40.34 87.63 14.62 39.53 87.67 14.03 41.43 89.88 14.64 42.44 90.53 14.94 41.56 88.39 14.36 42.09 88.11 12.94 2 0 14.18-999 ?-999 ?-999 ? O7 UNL C 136 mARG^C 64 40.22 90.43 14.59 39.48 89.81 14.31 38.56 92.15 15.30 37.62 91.53 14.81 40.01 91.84 14.92 40.46 92.75 13.75 2 0 15.10-999 ?-999 ?-999 ? O6 UNL C 136 mGLY^C 65 38.41 93.12 16.19 39.25 93.41 16.65 36.33 93.06 17.58 36.91 92.53 18.54 37.11 93.70 16.46-999.99-999.99-999.99 1 0 15.55-999 ?-999 ?-999 ? O6 UNL C 136 mLYS^C 66 35.01 93.13 17.47 34.70 93.56 16.62 32.87 92.01 17.80 32.37 92.53 16.81 34.09 92.62 18.48 33.64 93.75 19.39 2 0 14.72-999 ?-999 ?-999 ? C1 EDO C 137 mGLY^C 67 32.38 90.92 18.36 32.82 90.65 19.22 30.60 89.31 18.72 30.81 89.40 19.92 31.29 90.21 17.74-999.99-999.99-999.99 1 0 11.77-999 ?-999 ?-999 ? C1 EDO C 137 mPHE^C 68 29.76 88.43 18.19 29.76 88.42 17.19 28.80 86.24 18.33 28.80 86.15 17.10 28.91 87.59 19.00 27.54 88.21 19.17 3 0 8.27-999 ?-999 ?-999 ? C1 EDO C 137 mTYR^C 69 28.75 85.19 19.15 28.96 85.43 20.10 27.28 83.37 19.63 27.34 83.52 20.85 28.42 83.84 18.73 29.63 82.92 18.87 3 0 -5.47-999 ?-999 ?-999 ? C1 EDO C 137s mGLN^C 70 26.23 82.81 19.02 26.29 82.78 18.02 24.59 80.98 19.23 24.36 80.86 18.04 25.11 82.29 19.81 23.98 83.32 19.91 2 0 -3.58-999 ?-999 ?-999 ? O1 EDO C 137s mGLU^C 71 24.42 80.01 20.12 24.78 80.23 21.03 22.31 78.88 20.18 21.95 79.55 21.16 23.77 78.75 19.81 24.43 77.60 20.58 2 0 -3.72-999 ?-999 ?-999 ? O1 EDO C 137s mARG.C 72 21.44 78.24 19.41 21.86 77.71 18.67 19.65 77.90 21.06 20.09 76.85 21.49 20.01 78.31 19.64 19.31 77.37 18.68 2 0 6.61-999 ?-999 ?-999 ? O1 EDO C 137 mGLY.C 73 18.86 78.71 21.75 18.57 79.53 21.25 19.48 78.79 24.20 19.18 78.65 25.37 18.47 78.42 23.13-999.99-999.99-999.99 1 0 7.29-999 ?-999 ?-999 ? O1 EDO C 137 mLYS.C 74 20.66 79.27 23.82 20.75 79.41 22.83 22.11 81.01 24.75 21.90 81.67 23.74 21.73 79.54 24.78 23.00 78.72 24.48 2 0 -4.36-999 ?-999 ?-999 ? O1 EDO C 137s mPRO.C 75 22.68 81.52 25.86 22.80 80.89 26.63 24.19 83.19 24.88 25.02 82.32 24.62 23.10 82.91 25.89 23.64 83.09 27.31 3 0 -4.78-999 ?-999 ?-999 ? O1 EDO C 137s mALA.C 76 24.20 84.38 24.29 23.43 84.97 24.55 26.62 84.86 24.07 26.68 85.19 25.24 25.26 84.75 23.36 24.91 86.06 22.68 2 0 4.54-999 ?-999 ?-999 ? O1 EDO C 137 mARG^C 77 27.69 84.60 23.33 27.45 84.28 22.42 29.71 85.97 23.06 29.59 86.08 21.84 29.08 84.77 23.78 29.87 83.52 23.38 2 0 4.86-999 ?-999 ?-999 ? C1 EDO C 137 mILE^C 78 30.40 86.84 23.80 30.41 86.62 24.77 32.43 87.55 22.70 33.15 86.82 23.37 31.07 88.00 23.23 31.25 89.14 24.26 3 0 8.56-999 ?-999 ?-999 ? C1 EDO C 137 mLEU^C 79 32.77 88.01 21.50 32.10 88.63 21.11 34.90 88.85 20.73 34.44 89.94 20.41 34.00 87.63 20.84 33.71 87.11 19.45 3 0 9.84-999 ?-999 ?-999 ? O2 EDO C 137 mLYS^C 80 36.18 88.64 21.00 36.38 87.73 21.36 38.42 89.01 20.13 38.52 87.78 20.05 37.20 89.66 20.77 37.59 90.34 22.09 2 0 13.27-999 ?-999 ?-999 ? O2 EDO C 137 mLYS.C 81 39.35 89.85 19.69 39.12 90.81 19.83 41.26 88.31 19.90 41.37 88.43 21.11 40.60 89.40 19.07 41.56 90.58 18.94 2 0 15.85-999 ?-999 ?-999 ? O2 EDO C 137 mGLY.C 82 41.68 87.24 19.25 41.52 87.26 18.26 41.35 85.00 20.28 41.80 83.87 20.48 42.30 86.13 19.93-999.99-999.99-999.99 1 0 15.28-999 ?-999 ?-999 ? O2 EDO C 137 mASP.C 83 40.05 85.28 20.36 39.81 86.22 20.14 38.97 83.12 19.69 39.04 83.38 18.49 39.08 84.23 20.74 37.69 84.82 21.00 2 0 11.48-999 ?-999 ?-999 ? O2 EDO C 137 mVAL^C 84 38.81 81.89 20.18 38.83 81.86 21.18 37.30 80.06 19.73 37.04 79.79 20.91 38.64 80.69 19.35 39.77 79.68 19.59 3 0 10.65-999 ?-999 ?-999 ? O2 EDO C 137 mVAL^C 85 36.44 79.87 18.74 36.81 80.14 17.84 35.06 77.96 18.24 35.28 77.84 17.03 35.11 79.32 18.91 34.06 80.24 18.28 3 0 7.80-999 ?-999 ?-999 ? O2 EDO C 137 mGLU^C 86 34.76 76.94 19.03 34.67 77.18 19.99 33.07 75.38 18.39 32.36 75.34 19.41 34.57 75.60 18.52 35.18 74.61 19.49 2 0 8.66-999 ?-999 ?-999 ? O2 EDO C 137 mILE^C 87 32.59 75.32 17.16 33.28 75.35 16.45 30.89 73.75 16.58 31.29 73.26 15.52 31.16 75.20 16.89 30.74 76.06 15.70 3 0 8.45-999 ?-999 ?-999 ? O2 EDO C 137 mPRO.C 88 30.24 73.04 17.51 29.87 73.55 18.29 29.24 71.22 16.16 28.37 72.00 15.76 30.12 71.60 17.34 29.49 71.14 18.65 3 0 10.20-999 ?-999 ?-999 ? C2 EDO C 137 mPRO.C 89 29.48 70.04 15.56 30.27 69.54 15.94 27.19 69.65 14.74 26.73 69.32 15.84 28.68 69.52 14.47 29.06 68.04 14.44 3 0 11.41-999 ?-999 ?-999 ? O1 UNL C 136 mASN.C 90 26.46 70.17 13.76 27.02 70.53 13.02 24.33 71.19 14.68 23.13 71.32 14.69 24.98 70.19 13.74 24.42 68.81 13.99 2 0 11.16-999 ?-999 ?-999 ? O1 UNL C 136 mVAL.C 91 25.13 71.92 15.46 26.10 71.72 15.36 24.09 74.12 15.58 24.81 74.64 14.74 24.58 72.91 16.38 25.65 73.34 17.44 3 0 9.76-999 ?-999 ?-999 ? O1 EDO C 137 mVAL.C 92 22.84 74.54 15.82 22.35 74.02 16.52 22.71 76.96 15.81 22.55 77.10 17.03 22.28 75.68 15.11 20.75 75.60 15.02 3 0 9.46-999 ?-999 ?-999 ? O1 EDO C 137 mHIS^C 93 23.25 77.89 15.04 23.14 77.74 14.06 23.97 80.19 14.61 23.65 80.03 13.42 23.94 79.04 15.61 25.40 78.65 15.95 3 0 7.40-999 ?-999 ?-999 ? O1 EDO C 137 mTRP^C 94 24.35 81.36 15.11 24.32 81.41 16.11 26.01 83.07 14.86 26.35 82.83 16.01 24.76 82.46 14.26 23.67 83.51 14.12 3 0 7.85-999 ?-999 ?-999 ? O1 UNL C 136 mHIS^C 95 26.71 83.84 14.03 26.44 83.74 13.07 27.73 85.99 13.63 27.14 86.00 12.54 27.77 84.73 14.49 29.17 84.09 14.45 3 0 -7.49-999 ?-999 ?-999 ? O6 UNL C 136s mGLY^C 96 28.34 87.04 14.16 28.80 86.87 15.03 28.92 89.41 14.36 29.35 89.15 15.49 28.32 88.33 13.49-999.99-999.99-999.99 1 0 8.25-999 ?-999 ?-999 ? O6 UNL C 136 mALA^C 97 28.92 90.64 13.83 28.45 90.69 12.95 28.71 92.34 15.65 27.52 92.08 15.76 29.54 91.78 14.50 29.77 92.88 13.51 2 0 11.30-999 ?-999 ?-999 ? O6 UNL C 136 mALA.C 98 29.36 93.13 16.49 30.35 93.13 16.37 27.88 95.01 16.75 28.16 95.32 15.57 28.67 93.92 17.48 29.67 94.52 18.44 2 0 14.52-999 ?-999 ?-999 ? C1 EDO C 137 mPRO.C 99 26.92 95.64 17.44 26.79 95.33 18.39 26.99 97.87 16.36 26.60 98.59 15.45 26.14 96.69 16.80 25.19 97.17 17.92 3 0 17.13-999 ?-999 ?-999 ? O6 UNL C 136 mASP.C 100 28.15 98.01 17.00 28.44 97.18 17.47 30.29 99.10 16.38 31.04 100.07 16.31 28.93 99.24 17.02 29.19 99.60 18.50 2 0 18.95-999 ?-999 ?-999 ? O6 UNL C 136 mGLU.C 101 30.63 97.90 15.93 29.87 97.26 15.80 32.10 96.33 14.78 31.33 95.39 14.97 32.02 97.57 15.65 32.76 97.35 16.97 2 0 16.87-999 ?-999 ?-999 ? O6 UNL C 136 mGLU.C 102 33.05 96.36 13.83 33.57 97.21 13.81 33.83 94.01 13.65 34.43 94.13 14.72 33.27 95.24 12.92 34.24 95.63 11.79 2 0 13.81-999 ?-999 ?-999 ? O6 UNL C 136 mLEU^C 103 33.63 92.85 13.04 33.05 92.92 12.23 34.92 90.98 12.31 34.31 90.82 11.24 34.22 91.59 13.50 33.16 90.62 14.01 3 0 11.24-999 ?-999 ?-999 ? O6 UNL C 136 mVAL^C 104 36.19 90.64 12.49 36.56 90.93 13.38 37.42 88.58 12.07 38.03 88.53 13.15 36.96 89.92 11.49 38.20 90.73 11.05 3 0 10.35-999 ?-999 ?-999 ? O7 UNL C 136 mHIS^C 105 37.17 87.50 11.34 36.62 87.64 10.51 37.99 85.29 10.63 37.43 85.41 9.52 37.67 86.22 11.77 36.73 85.53 12.79 3 0 9.05-999 ?-999 ?-999 ? O7 UNL C 136 mILE^C 106 38.89 84.35 10.93 39.40 84.54 11.77 38.07 82.11 10.48 37.71 81.97 11.65 39.09 83.17 10.09 40.52 82.60 10.26 3 0 8.81-999 ?-999 ?-999 ? O7 UNL C 136 mGLY^C 107 37.58 81.37 9.49 37.88 81.67 8.59 37.26 78.97 9.08 37.77 79.02 7.97 36.70 80.22 9.72-999.99-999.99-999.99 1 0 7.10-999 ?-999 ?-999 ? O7 UNL C 136 mILE^C 108 37.16 77.86 9.80 36.75 78.00 10.70 36.41 75.65 9.37 35.87 75.38 10.46 37.61 76.57 9.32 38.71 76.01 10.23 3 0 8.77-999 ?-999 ?-999 ? O9 UNL C 136 mSER^C 109 35.97 75.18 8.20 36.42 75.59 7.41 35.54 72.79 8.05 36.33 72.51 7.14 34.91 74.17 8.12 34.04 74.39 6.89 2 0 7.23-999 ?-999 ?-999 ? O3 UNL C 136 mTHR^C 110 35.26 71.94 9.03 34.61 72.28 9.71 34.91 69.58 8.56 33.69 69.82 8.55 35.89 70.62 9.05 36.39 70.23 10.47 2 0 10.57-999 ?-999 ?-999 ? O3 UNL C 136 mGLN.C 111 35.45 68.44 8.13 36.45 68.46 8.09 33.61 67.76 6.74 32.41 67.53 6.87 34.63 67.28 7.75 33.96 66.65 8.97 2 0 12.50-999 ?-999 ?-999 ? O3 UNL C 136 mVAL~C 112 34.12 68.43 5.72 35.12 68.47 5.71 32.41 68.00 4.00 31.25 68.27 3.72 33.28 69.05 4.70 34.13 69.83 3.69 3 0 10.41-999 ?-999 ?-999 ? O3 UNL C 136 mHIS~C 113 32.96 66.81 3.76 33.91 66.74 4.07 30.93 65.30 3.82 30.08 64.65 3.20 32.23 65.71 3.11 33.11 64.47 3.01 3 0 13.57-999 ?-999 ?-999 ? O3 UNL C 136 mLEU~C 114 30.80 65.62 5.11 31.60 66.07 5.50 28.39 66.15 5.34 27.23 65.83 5.59 29.56 65.31 5.85 29.75 65.51 7.36 3 0 13.27-999 ?-999 ?-999 ? O3 UNL C 136 mGLY~C 115 28.70 67.24 4.65 29.66 67.52 4.68 27.69 69.43 4.11 28.39 69.94 4.97 27.68 67.94 3.90-999.99-999.99-999.99 1 0 11.06-999 ?-999 ?-999 ? O3 UNL C 136 mPRO.C 116 26.91 70.14 3.29 26.33 69.60 2.68 26.15 72.15 4.48 25.44 71.42 5.17 26.94 71.59 3.31 26.27 71.95 1.99 3 0 8.04-999 ?-999 ?-999 ? O3 UNL C 136 mALA.C 117 26.30 73.45 4.71 26.99 73.89 4.14 24.04 74.01 5.41 23.63 73.97 4.26 25.53 74.14 5.72 25.92 75.60 5.78 2 0 5.95-999 ?-999 ?-999 ? O3 UNL C 136 mGLU^C 118 23.25 73.91 6.47 23.74 73.79 7.33 21.42 75.35 6.93 21.73 75.67 8.07 21.80 73.97 6.40 21.19 72.87 7.29 2 0 8.93-999 ?-999 ?-999 ? O3 UNL C 136 mTRP^C 119 20.80 76.17 6.09 20.58 75.73 5.21 19.04 77.64 6.88 18.15 77.04 6.27 20.48 77.56 6.41 20.69 78.45 5.19 3 0 8.79-999 ?-999 ?-999 ? O1 UNL C 136 mLEU.C 120 18.80 78.39 7.96 19.49 79.10 8.11 16.87 79.44 9.31 16.18 79.41 10.34 17.63 78.18 8.83 18.06 77.36 10.05 3 0 11.29-999 ?-999 ?-999 ? O1 UNL C 136 mGLY.C 121 16.96 80.54 8.56 17.60 80.46 7.79 16.98 82.86 9.47 17.96 82.61 10.17 16.17 81.73 8.86-999.99-999.99-999.99 1 0 12.95-999 ?-999 ?-999 ? O1 UNL C 136 mSER.C 122 16.59 84.10 9.20 15.73 84.17 8.69 17.35 85.33 11.15 16.43 84.82 11.80 17.37 85.25 9.65 16.79 86.55 9.09 2 0 12.92-999 ?-999 ?-999 ? O5 UNL C 136 mVAL.C 123 18.38 85.98 11.69 19.13 86.18 11.06 17.64 87.66 13.15 18.05 88.63 12.55 18.39 86.34 13.09 19.82 86.51 13.62 3 0 13.28-999 ?-999 ?-999 ? O5 UNL C 136 mTHR~C 124 16.53 87.68 13.87 16.37 86.85 14.41 16.25 90.00 14.62 17.19 89.84 15.39 15.64 88.83 13.86 14.28 88.46 14.49 2 0 15.80-999 ?-999 ?-999 ? O1 EDO C 137 mGLU~C 125 15.69 91.17 14.40 14.95 91.16 13.72 16.01 92.18 16.61 16.92 92.56 17.35 16.13 92.37 15.10 15.33 93.58 14.61 2 0 17.11-999 ?-999 ?-999 ? O1 EDO C 137 mGLU~C 126 14.90 91.56 17.05 14.25 91.37 16.32 15.74 90.25 18.95 16.36 90.50 19.99 14.67 91.21 18.45 13.29 90.55 18.62 2 0 15.99-999 ?-999 ?-999 ? O1 EDO C 137 mGLU~C 127 15.97 89.16 18.22 15.40 89.07 17.40 18.33 88.91 18.73 19.04 88.77 19.72 17.00 88.20 18.63 17.07 87.00 17.67 2 0 12.35-999 ?-999 ?-999 ? O1 EDO C 137 mTYR~C 128 18.66 89.69 17.70 17.94 89.80 17.01 20.10 91.34 18.75 21.12 91.39 19.42 19.97 90.32 17.64 20.21 90.98 16.29 3 0 12.57-999 ?-999 ?-999 ? O1 EDO C 137 mARG~C 129 19.06 92.13 18.96 18.27 91.96 18.36 19.25 92.52 21.36 20.11 92.93 22.15 19.08 93.16 19.99 17.78 93.98 19.93 2 0 14.68-999 ?-999 ?-999 ? O1 EDO C 137 mLYS~C 130 18.44 91.49 21.64 17.85 91.21 20.88 19.78 90.21 23.26 20.22 90.23 24.40 18.44 90.85 22.95 17.32 89.80 23.04 2 0 12.73-999 ?-999 ?-999 ? O1 EDO C 137 mALA~C 131 20.43 89.66 22.22 19.94 89.70 21.35 22.82 90.08 22.66 23.78 89.78 23.35 21.73 89.04 22.37 22.10 88.28 21.09 2 0 9.57-999 ?-999 ?-999 ? O1 EDO C 137 mTHR~C 132 22.65 91.28 22.11 21.72 91.47 21.80 23.61 93.52 22.79 24.60 94.19 23.05 23.76 92.23 22.00 23.97 92.63 20.53 2 0 12.12-999 ?-999 ?-999 ? O1 EDO C 137 mGLU~C 133 22.38 93.87 23.17 21.68 93.18 22.99 22.83 95.33 25.15 22.64 94.52 26.06 22.11 95.16 23.81 20.61 95.34 24.03 2 0 15.32-999 ?-999 ?-999 ? O1 EDO C 137 mGLY.C 134 23.65 96.38 25.24 23.70 96.93 24.41 25.46 95.68 26.88 25.84 95.64 28.05 24.41 96.69 26.46-999.99-999.99-999.99 1 0 16.75-999 ?-999 ?-999 ? C1 EDO C 137 mLYS.C 135 25.95 94.87 25.93 25.63 95.09 25.01 28.25 93.97 25.59 28.36 94.34 24.42 26.88 93.77 26.23 26.27 92.44 25.76 2 0 13.67-999 ?-999 ?-999 ? C1 EDO C 137 mASP.D 3 47.60 75.52 26.72 46.82 74.91 26.86 48.52 77.88 26.89 49.44 78.69 26.80 48.77 76.42 26.50 49.23 76.33 25.05 2 0 12.75-999 ?-999 ?-999 ? O9 UNL D 136 mASP.D 4 47.31 78.21 27.36 46.65 77.45 27.36 47.80 79.93 29.05 47.93 81.12 29.35 47.00 79.57 27.81 45.51 79.73 28.14 2 0 15.61-999 ?-999 ?-999 ? O9 UNL D 136 mILE.D 5 48.31 78.93 29.77 48.09 78.01 29.44 50.42 79.97 30.63 50.97 80.63 31.49 49.13 79.20 30.96 49.50 77.88 31.70 3 0 17.42-999 ?-999 ?-999 ? O9 UNL D 136 mPHE.D 6 50.88 79.83 29.38 50.26 79.31 28.79 52.04 81.77 28.27 51.05 82.08 27.61 52.16 80.38 28.92 52.78 79.44 27.89 3 0 15.46-999 ?-999 ?-999 ? O9 UNL D 136 mGLU.D 7 53.10 82.56 28.39 53.84 82.16 28.93 53.08 83.77 26.26 52.17 84.31 25.62 53.15 83.89 27.77 54.41 84.62 28.22 2 0 16.35-999 ?-999 ?-999 ? O9 UNL D 136 mARG.D 8 54.01 83.00 25.69 54.62 82.57 26.35 53.77 81.42 23.77 53.75 81.16 22.57 54.12 82.81 24.24 55.56 83.08 23.82 2 0 13.00-999 ?-999 ?-999 ? O9 UNL D 136 mGLY.D 9 53.49 80.51 24.70 53.50 80.88 25.63 54.29 78.23 24.94 55.19 78.67 25.65 53.21 79.12 24.38-999.99-999.99-999.99 1 0 10.80-999 ?-999 ?-999 ? O9 UNL D 136 mSER^D 10 54.18 76.95 24.62 53.37 76.74 24.08 56.36 76.05 24.10 56.20 76.10 22.89 55.15 75.95 25.02 54.51 74.57 24.86 2 0 10.18-999 ?-999 ?-999 ? O9 UNL D 136 mLYS^D 11 57.57 76.02 24.67 57.57 75.99 25.67 58.85 74.75 23.05 58.75 73.69 23.62 58.78 76.04 23.85 60.05 76.17 24.68 2 0 10.23-999 ?-999 ?-999 ? O9 UNL D 136 mGLY.D 12 59.05 74.87 21.74 59.07 75.81 21.41 60.40 72.83 21.25 61.51 73.30 21.44 59.22 73.71 20.87-999.99-999.99-999.99 1 0 7.75-999 ?-999 ?-999 ? O9 UNL D 136 mSER.D 13 60.15 71.53 21.38 59.19 71.29 21.24 62.24 70.50 20.59 61.90 70.52 19.42 61.20 70.58 21.70 60.60 69.18 21.91 2 0 10.16-999 ?-999 ?-999 ? O9 UNL D 136 mSER.D 14 63.51 70.38 20.98 63.63 70.51 21.96 64.40 68.79 19.26 65.08 68.57 18.26 64.60 70.09 20.04 65.93 70.01 20.79 2 0 8.26-999 ?-999 ?-999 ? O1 EDO D 138 mASP.D 15 63.49 67.93 19.71 63.08 68.20 20.58 62.45 67.04 17.63 62.50 66.23 16.72 63.11 66.73 18.98 62.10 65.88 19.77 2 0 6.55-999 ?-999 ?-999 ? O1 EDO D 138 mPHE.D 16 61.79 68.20 17.52 61.88 68.80 18.32 61.43 69.83 15.64 61.06 70.06 14.49 61.02 68.53 16.33 59.53 68.63 16.67 3 0 7.72-999 ?-999 ?-999 ? O6 UNL D 136 mPHE^D 17 62.16 70.68 16.37 62.44 70.31 17.25 64.00 72.32 16.08 64.65 71.83 17.00 62.52 72.03 15.93 61.75 73.09 16.74 3 0 8.41-999 ?-999 ?-999 ? O6 UNL D 136 mTHR^D 18 64.51 73.14 15.18 63.91 73.28 14.39 65.60 75.22 15.73 64.76 75.94 15.20 65.80 73.79 15.29 66.53 73.80 13.93 2 0 8.74-999 ?-999 ?-999 ? C1 EDO D 138 mGLY.D 19 66.34 75.64 16.75 66.98 74.96 17.11 65.01 77.22 18.17 64.41 76.28 18.69 66.19 77.00 17.25-999.99-999.99-999.99 1 0 12.17-999 ?-999 ?-999 ? C1 EDO D 138 mASN.D 20 64.68 78.50 18.37 65.15 79.14 17.76 62.34 79.11 18.72 62.18 79.97 17.85 63.70 78.91 19.37 64.16 80.18 20.09 2 0 11.96-999 ?-999 ?-999 ? O9 UNL D 136 mVAL^D 21 61.37 78.33 19.18 61.65 77.78 19.98 59.08 78.15 19.80 59.39 77.46 20.77 60.03 78.25 18.61 59.86 76.97 17.77 3 0 8.49-999 ?-999 ?-999 ? O9 UNL D 136 mTRP^D 22 57.93 78.83 19.72 57.86 79.37 18.88 55.60 78.32 20.08 55.23 78.89 19.06 56.89 78.79 20.75 56.68 80.18 21.34 3 0 8.25-999 ?-999 ?-999 ? O9 UNL D 136 mVAL^D 23 54.93 77.33 20.67 55.35 77.01 21.51 52.56 76.94 21.11 52.70 76.61 22.30 53.71 76.77 20.11 53.86 75.28 19.81 3 0 5.92-999 ?-999 ?-999 ? O9 UNL D 136 mLYS^D 24 51.45 77.50 20.62 51.54 77.85 19.69 49.14 76.79 20.66 48.81 77.10 19.52 50.22 77.58 21.39 49.81 79.04 21.54 2 0 8.30-999 ?-999 ?-999 ? O9 UNL D 136 mMETD 25 48.61 75.77 21.30 49.03 75.58 22.19 46.23 75.83 20.82 45.91 76.39 21.87 47.51 75.00 20.75 47.31 73.71 21.53 2 0 8.60-999 ?-999 ?-999 ? O9 UNL D 136 mLEU^D 26 45.52 75.93 19.72 45.92 75.47 18.92 43.09 75.69 19.75 42.10 75.96 20.43 44.26 76.65 19.69 44.17 77.55 18.46 3 0 11.11-999 ?-999 ?-999 ? O9 UNL D 136 mVAL^D 27 43.19 74.60 19.00 44.00 74.60 18.42 42.99 72.22 19.10 43.73 71.89 18.19 42.22 73.51 19.02 41.36 73.50 17.77 3 0 12.29-999 ?-999 ?-999 ? O9 UNL D 136 mTHR.D 28 42.85 71.52 20.22 42.24 71.92 20.89 42.70 69.11 19.95 43.20 68.02 19.68 43.56 70.26 20.40 43.97 70.05 21.87 2 0 11.54-999 ?-999 ?-999 ? O1 UNL D 136 mASP.D 29 41.39 69.35 19.89 41.13 70.27 20.16 40.51 67.10 20.32 40.49 65.96 19.81 40.42 68.34 19.46 40.60 68.00 17.98 2 0 13.87-999 ?-999 ?-999 ? O1 UNL D 136 mGLU.D 30 40.60 67.31 21.63 40.58 68.28 21.89 39.65 65.18 22.40 39.88 63.98 22.62 40.72 66.23 22.60 40.60 66.77 24.03 2 0 15.61-999 ?-999 ?-999 ? O1 UNL D 136 mASN.D 31 38.46 65.64 21.99 38.44 66.63 21.83 37.01 64.43 20.35 35.94 63.92 20.06 37.31 64.77 21.80 36.05 65.41 22.43 2 0 17.18-999 ?-999 ?-999 ? O2 EDO C 137 mGLY.D 32 37.94 64.71 19.43 38.73 65.20 19.79 36.51 64.81 17.33 36.10 64.27 16.31 37.77 64.31 18.02-999.99-999.99-999.99 1 0 16.74-999 ?-999 ?-999 ? O1 UNL D 136 mVAL.D 33 35.90 65.86 17.89 36.35 66.16 18.73 35.01 67.10 15.92 34.13 67.18 15.06 34.71 66.52 17.33 34.24 67.65 18.31 3 0 15.70-999 ?-999 ?-999 ? O2 EDO C 137 mPHE.D 34 36.26 67.46 15.69 36.92 67.19 16.39 37.51 67.43 13.49 37.59 67.82 12.32 36.62 68.19 14.47 37.24 69.56 14.85 3 0 14.76-999 ?-999 ?-999 ? O1 UNL C 136 mASN.D 35 38.17 66.36 13.93 37.89 66.09 14.85 40.28 66.61 12.59 40.88 66.38 11.51 39.20 65.66 13.12 38.56 64.86 11.97 2 0 14.34-999 ?-999 ?-999 ? O1 UNL D 136 mTHR.D 36 40.54 67.65 13.37 40.11 67.61 14.27 42.03 69.36 14.20 41.34 69.54 15.21 41.39 68.75 12.96 40.53 69.86 12.31 2 0 11.54-999 ?-999 ?-999 ? O1 UNL D 136 mGLN^D 37 43.32 69.67 14.15 43.80 69.32 13.34 44.43 71.77 14.65 44.67 71.89 13.45 43.96 70.44 15.21 45.10 69.68 15.84 2 0 9.05-999 ?-999 ?-999 ? O1 UNL D 136 mVAL^D 38 44.50 72.78 15.53 44.28 72.52 16.47 45.85 74.68 16.15 45.66 74.50 17.38 44.87 74.13 15.11 43.65 75.08 14.97 3 0 9.08-999 ?-999 ?-999 ? O9 UNL D 136 mTYR^D 39 46.90 75.32 15.66 46.89 75.43 14.67 48.45 77.17 15.99 48.24 77.48 14.83 47.97 75.82 16.50 49.13 74.81 16.56 3 0 -6.52-999 ?-999 ?-999 ? O9 UNL D 136s mASP^D 40 49.07 77.94 16.86 49.12 77.54 17.77 51.08 79.13 16.86 51.39 78.67 17.97 49.62 79.25 16.51 48.94 80.32 17.37 2 0 7.34-999 ?-999 ?-999 ? O9 UNL D 136 mVAL^D 41 51.99 79.47 15.94 51.61 79.86 15.10 54.26 80.47 15.81 54.00 81.17 14.82 53.41 79.26 16.19 53.96 77.99 15.51 3 0 -5.93-999 ?-999 ?-999 ? O9 UNL D 136s mVAL^D 42 55.25 80.75 16.65 55.24 80.17 17.47 57.61 81.13 16.27 58.04 80.39 17.18 56.24 81.78 16.41 56.27 82.81 17.57 3 0 8.75-999 ?-999 ?-999 ? O9 UNL D 136 mPHE^D 43 58.26 81.35 15.13 57.72 81.84 14.45 60.49 82.19 15.03 60.28 83.16 14.28 59.64 80.93 14.90 59.86 80.41 13.50 3 0 9.02-999 ?-999 ?-999 ? O8 UNL D 136 mGLU.D 44 61.47 82.19 15.93 61.46 81.41 16.56 63.38 83.16 14.72 63.47 82.08 14.12 62.45 83.29 15.95 63.27 83.26 17.24 2 0 12.74-999 ?-999 ?-999 ? O8 UNL D 136 mPRO.D 45 64.09 84.23 14.36 63.99 85.04 14.94 65.86 82.94 13.18 66.43 82.60 14.21 64.93 84.15 13.16 65.69 85.48 13.19 3 0 14.72-999 ?-999 ?-999 ? O8 UNL D 136 mGLY.D 46 65.95 82.26 12.04 65.42 82.65 11.29 66.10 79.77 12.40 66.63 78.69 12.17 66.75 81.06 11.90-999.99-999.99-999.99 1 0 14.29-999 ?-999 ?-999 ? O8 UNL D 136 mALA.D 47 64.99 79.86 13.11 64.66 80.80 13.23 63.42 78.02 12.62 62.80 78.70 11.79 64.33 78.68 13.65 63.52 79.05 14.90 2 0 10.99-999 ?-999 ?-999 ? O8 UNL D 136 mARG^D 48 63.34 76.69 12.70 63.87 76.27 13.43 62.24 74.54 12.23 62.97 73.97 13.05 62.52 75.94 11.77 63.17 75.91 10.38 2 0 8.39-999 ?-999 ?-999 ? O8 UNL D 136 mTHR^D 49 61.22 73.94 11.64 60.71 74.51 10.99 61.98 71.69 11.35 62.71 72.10 10.43 60.90 72.57 11.92 59.56 72.15 11.27 2 0 6.02-999 ?-999 ?-999 ? O5 UNL D 136 mHIS.D 50 62.07 70.47 11.87 61.65 70.36 12.77 61.93 69.07 9.88 60.77 69.52 9.71 62.73 69.40 11.14 62.88 68.14 12.02 3 0 7.12-999 ?-999 ?-999 ? C1 EDO D 138 mTRP.D 51 62.52 68.28 9.00 63.51 68.16 9.13 60.69 66.73 8.53 60.97 65.97 9.46 61.76 67.65 7.92 62.66 66.82 7.03 3 0 8.59-999 ?-999 ?-999 ? O2 EDO D 138 mHIS^D 52 59.49 66.77 7.97 59.41 67.41 7.21 57.26 65.91 7.44 57.25 66.69 6.50 58.40 65.93 8.44 57.93 66.42 9.81 3 0 -6.57-999 ?-999 ?-999 ? O4 UNL D 136s mSER^D 53 56.29 65.04 7.69 56.48 64.43 8.46 53.89 64.66 7.82 54.06 64.10 8.93 55.06 64.98 6.91 55.14 63.88 5.81 2 0 6.68-999 ?-999 ?-999 ? O4 UNL D 136 mHIS.D 54 52.70 65.00 7.32 52.75 65.51 6.46 50.65 63.79 7.05 50.38 64.18 5.92 51.45 64.67 7.98 50.64 65.93 8.24 3 0 -6.68-999 ?-999 ?-999 ? O4 UNL D 136s mPRO.D 55 50.18 62.65 7.55 50.47 62.45 8.49 48.01 62.49 6.22 47.50 62.13 5.16 49.30 61.80 6.73 48.93 60.66 7.68 3 0 10.39-999 ?-999 ?-999 ? O4 UNL D 136 mGLY.D 56 47.47 63.44 6.98 47.97 63.64 7.82 46.43 65.45 5.96 45.46 66.10 5.54 46.24 64.11 6.61-999.99-999.99-999.99 1 0 10.75-999 ?-999 ?-999 ? O4 UNL D 136 mGLY.D 57 47.68 65.90 5.89 48.38 65.30 6.25 48.01 68.32 6.36 47.76 68.12 7.58 47.95 67.20 5.31-999.99-999.99-999.99 1 0 8.97-999 ?-999 ?-999 ? O4 UNL D 136 mGLN^D 58 48.35 69.50 5.86 48.52 69.50 4.88 48.19 71.95 5.93 48.44 72.01 4.73 48.45 70.67 6.73 49.86 70.65 7.37 2 0 -7.29-999 ?-999 ?-999 ? O4 UNL D 136s mILE^D 59 47.62 72.95 6.61 47.35 72.73 7.54 48.07 75.26 6.95 47.81 75.26 8.14 47.39 74.25 6.02 45.90 74.58 5.91 3 0 9.60-999 ?-999 ?-999 ? O4 UNL D 136 mLEU^D 60 48.94 76.11 6.39 49.11 75.91 5.42 48.96 78.53 6.65 48.73 78.72 5.45 49.56 77.21 7.12 51.07 77.29 6.84 3 0 8.57-999 ?-999 ?-999 ? O8 UNL D 136 mILE^D 61 48.72 79.42 7.61 48.93 79.08 8.53 49.15 81.73 8.05 49.20 81.78 9.27 48.22 80.76 7.36 46.82 80.94 7.95 3 0 11.10-999 ?-999 ?-999 ? O8 UNL D 136 mVAL^D 62 49.91 82.48 7.26 49.71 82.38 6.28 50.35 84.67 8.27 49.65 85.34 7.53 50.95 83.35 7.81 52.06 83.59 6.78 3 0 11.59-999 ?-999 ?-999 ? O8 UNL D 136 mTHR^D 63 50.61 85.03 9.52 51.26 84.43 10.00 50.98 87.35 10.35 50.56 88.50 10.46 49.99 86.21 10.12 49.29 85.86 11.45 2 0 13.65-999 ?-999 ?-999 ? O8 UNL D 136 mARG^D 64 52.27 87.05 10.43 52.48 86.08 10.33 54.65 87.61 10.21 54.99 86.43 10.34 53.28 88.07 10.66 53.30 88.43 12.14 2 0 14.63-999 ?-999 ?-999 ? O8 UNL D 136 mGLY^D 65 55.45 88.55 9.70 55.00 89.42 9.49 57.26 87.72 8.14 56.58 87.96 7.15 56.88 88.29 9.49-999.99-999.99-999.99 1 0 15.22-999 ?-999 ?-999 ? O8 UNL D 136 mLYS^D 66 58.37 86.99 8.11 58.80 86.87 9.01 59.46 85.01 7.19 60.12 84.78 8.21 58.93 86.40 6.89 60.05 87.28 6.32 2 0 14.64-999 ?-999 ?-999 ? C1 EDO D 137 mGLY^D 67 59.12 84.06 6.32 58.52 84.35 5.58 59.75 81.99 5.15 59.63 82.57 4.08 59.60 82.71 6.46-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? C1 EDO D 137 mPHE^D 68 59.98 80.69 5.28 59.95 80.39 6.23 59.50 78.50 4.38 59.31 78.05 5.50 60.26 79.80 4.18 61.75 79.50 4.06 3 0 8.47-999 ?-999 ?-999 ? C1 EDO D 137 mTYR^D 69 59.04 77.94 3.27 59.15 78.52 2.46 59.18 75.87 2.12 59.38 76.39 1.04 58.43 76.63 3.20 56.95 76.74 2.82 3 0 -5.73-999 ?-999 ?-999 ? C1 EDO D 137s mGLN^D 70 59.58 74.62 2.38 59.37 74.30 3.30 59.86 72.38 1.40 59.88 71.76 2.46 60.27 73.84 1.37 61.78 73.91 1.54 2 0 -3.52-999 ?-999 ?-999 ? O2 EDO D 137s mGLU^D 71 59.51 71.86 0.22 59.44 72.52 -0.52 60.51 69.74 -0.35 61.38 70.30 -1.02 59.24 70.45 0.05 58.14 70.23 -1.00 2 0 -3.73-999 ?-999 ?-999 ? O2 EDO D 137s mARG.D 72 60.64 68.48 0.04 59.87 68.09 0.54 62.17 67.76 -1.78 61.30 67.49 -2.58 61.88 67.78 -0.27 61.94 66.37 0.32 2 0 6.61-999 ?-999 ?-999 ? O2 EDO D 137 mGLY.D 73 63.40 68.10 -2.14 64.01 68.30 -1.37 63.31 69.34 -4.35 63.56 69.39 -5.55 63.83 68.16 -3.54-999.99-999.99-999.99 1 0 7.30-999 ?-999 ?-999 ? O2 EDO D 137 mLYS.D 74 62.58 70.28 -3.73 62.46 70.13 -2.75 62.54 72.77 -3.98 62.98 72.89 -2.86 62.01 71.41 -4.47 60.49 71.39 -4.38 2 0 -4.34-999 ?-999 ?-999 ? O2 EDO D 137s mPRO.D 75 62.47 73.81 -4.83 62.10 73.61 -5.74 62.08 75.62 -3.25 60.88 75.40 -3.25 62.93 75.13 -4.40 62.67 76.01 -5.64 3 0 -4.71-999 ?-999 ?-999 ? O2 EDO D 137s mALA.D 76 62.69 76.30 -2.29 63.69 76.34 -2.38 61.01 78.05 -1.66 61.31 78.78 -2.61 61.93 76.91 -1.19 62.87 77.39 -0.14 2 0 4.38-999 ?-999 ?-999 ? O2 EDO D 137 mARG^D 77 59.90 78.20 -0.95 59.82 77.51 -0.23 59.03 80.29 -0.03 59.03 79.92 1.14 58.90 79.24 -1.16 57.50 78.60 -1.11 2 0 4.60-999 ?-999 ?-999 ? C1 EDO D 137 mILE^D 78 59.10 81.57 -0.37 59.10 81.73 -1.36 57.74 82.92 1.13 56.80 83.00 0.33 59.17 82.62 0.64 59.79 83.93 0.11 3 0 8.30-999 ?-999 ?-999 ? C1 EDO D 137 mLEU^D 79 57.61 83.07 2.44 58.47 83.00 2.95 56.31 84.72 3.71 57.30 85.14 4.34 56.32 83.32 3.09 56.06 82.27 4.16 3 0 9.89-999 ?-999 ?-999 ? C1 EDO D 137 mLYS^D 80 55.19 85.43 3.54 54.54 85.00 2.90 53.46 86.72 4.65 52.69 85.83 4.30 54.92 86.70 4.19 55.18 87.85 3.23 2 0 13.53-999 ?-999 ?-999 ? C1 EDO D 137 mLYS.D 81 53.10 87.77 5.39 53.84 88.42 5.55 50.71 87.74 4.85 50.81 88.28 3.76 51.75 87.95 5.93 51.57 89.36 6.54 2 0 16.10-999 ?-999 ?-999 ? O1 EDO D 137 mGLY.D 82 49.70 86.95 5.18 49.77 86.55 6.09 48.73 85.44 3.44 47.74 84.99 2.85 48.60 86.70 4.27-999.99-999.99-999.99 1 0 13.04-999 ?-999 ?-999 ? O1 EDO C 138 mASP.D 83 49.93 84.86 3.39 50.64 85.28 3.95 49.45 82.48 3.17 49.42 82.32 4.40 50.15 83.69 2.55 51.65 83.41 2.39 2 0 11.40-999 ?-999 ?-999 ? O1 EDO C 138 mVAL^D 84 48.89 81.65 2.29 48.94 81.97 1.35 49.03 79.28 1.98 49.16 79.30 0.76 48.28 80.40 2.66 46.81 80.34 2.24 3 0 8.68-999 ?-999 ?-999 ? O1 EDO C 138 mVAL^D 85 49.53 78.32 2.76 49.36 78.47 3.74 49.42 75.89 2.41 49.08 75.53 3.52 50.25 77.17 2.24 51.63 76.99 2.91 3 0 8.04-999 ?-999 ?-999 ? O1 EDO D 137 mGLU^D 86 49.10 75.24 1.30 49.35 75.74 0.46 49.50 72.83 1.19 50.18 72.72 0.16 48.44 73.93 1.31 47.49 73.84 0.13 2 0 -7.10-999 ?-999 ?-999 ? O2 EDO C 138s mILE^D 87 49.65 72.05 2.24 49.01 72.25 2.98 49.98 69.67 2.13 49.28 69.21 3.06 50.68 71.01 2.29 51.47 71.07 3.60 3 0 8.61-999 ?-999 ?-999 ? O1 EDO D 137 mPRO.D 88 50.13 69.02 0.97 50.75 69.42 0.29 49.77 66.64 1.71 50.90 66.60 2.21 49.36 67.81 0.81 49.52 67.46 -0.69 3 0 9.99-999 ?-999 ?-999 ? O2 EDO C 138 mPRO.D 89 48.83 65.70 1.91 47.95 65.90 1.50 50.42 63.83 2.28 50.71 63.64 1.09 49.09 64.48 2.66 47.91 63.58 2.27 3 0 11.35-999 ?-999 ?-999 ? O4 UNL D 136 mASN.D 90 51.23 63.56 3.30 50.90 63.92 4.17 53.60 63.51 2.48 54.68 62.93 2.38 52.48 62.81 3.19 52.25 61.44 2.53 2 0 10.90-999 ?-999 ?-999 ? O4 UNL D 136 mVAL.D 91 53.41 64.76 2.05 52.48 65.12 2.16 55.51 65.90 2.55 55.13 66.46 3.58 54.51 65.53 1.44 54.00 66.75 0.65 3 0 9.93-999 ?-999 ?-999 ? O2 EDO D 137 mVAL.D 92 56.77 65.55 2.33 56.91 65.10 1.45 58.31 67.26 3.12 58.60 67.70 2.01 57.83 65.82 3.31 58.97 64.76 3.22 3 0 9.49-999 ?-999 ?-999 ? O2 EDO D 137 mHIS^D 93 58.35 68.02 4.21 58.19 67.55 5.08 59.20 69.98 5.37 59.25 69.27 6.38 58.61 69.45 4.08 57.30 70.16 3.80 3 0 7.35-999 ?-999 ?-999 ? O2 EDO D 137 mTRP^D 94 59.66 71.21 5.32 59.82 71.54 4.39 59.39 73.40 6.34 59.15 73.83 5.21 59.90 71.99 6.55 61.39 72.02 6.94 3 0 7.18-999 ?-999 ?-999 ? O5 UNL D 136 mHIS^D 95 59.20 74.11 7.45 59.28 73.59 8.30 59.57 76.22 8.58 59.88 75.60 9.59 58.92 75.54 7.38 57.39 75.86 7.32 3 0 -7.01-999 ?-999 ?-999 ? O5 UNL D 136s mGLY^D 96 59.70 77.51 8.48 59.31 77.93 7.65 60.63 79.66 9.15 60.21 80.15 8.11 60.38 78.24 9.51-999.99-999.99-999.99 1 0 8.23-999 ?-999 ?-999 ? O8 UNL D 136 mALA^D 97 61.34 80.34 10.05 61.70 79.82 10.82 62.67 82.01 8.88 63.46 81.14 8.57 61.56 81.75 9.88 61.89 82.40 11.20 2 0 11.16-999 ?-999 ?-999 ? O8 UNL D 136 mALA.D 98 62.74 83.24 8.43 61.92 83.78 8.62 65.09 83.90 8.67 64.92 83.88 9.88 63.90 83.76 7.72 63.56 85.10 7.11 2 0 14.74-999 ?-999 ?-999 ? C1 EDO D 137 mPRO.D 99 66.31 84.03 8.13 66.34 84.04 7.13 67.51 85.44 9.85 68.28 85.52 10.83 67.48 84.16 9.01 68.67 84.15 8.03 3 0 17.13-999 ?-999 ?-999 ? O8 UNL D 136 mASP.D 100 66.72 86.43 9.45 66.09 86.18 8.72 65.45 88.38 10.37 65.30 89.61 10.49 66.81 87.78 10.05 67.57 88.68 9.11 2 0 18.92-999 ?-999 ?-999 ? O8 UNL D 136 mGLU.D 101 64.44 87.51 10.49 64.70 86.55 10.37 62.26 86.79 11.29 62.39 85.68 10.79 63.09 87.96 10.79 62.45 88.58 9.55 2 0 16.78-999 ?-999 ?-999 ? O8 UNL D 136 mGLU.D 102 61.39 87.06 12.27 61.39 88.01 12.58 59.42 85.66 11.82 59.08 86.46 10.92 60.53 86.01 12.82 59.96 86.44 14.18 2 0 13.69-999 ?-999 ?-999 ? O8 UNL D 136 mLEU^D 103 58.88 84.46 11.97 59.37 83.88 12.63 56.61 83.65 12.26 56.89 82.92 13.22 57.68 84.03 11.26 57.98 82.80 10.38 3 0 10.95-999 ?-999 ?-999 ? O8 UNL D 136 mVAL^D 104 55.40 84.17 12.07 55.35 84.84 11.33 53.18 83.22 11.99 52.82 83.88 10.98 54.26 83.75 12.89 53.67 84.92 13.70 3 0 10.06-999 ?-999 ?-999 ? O8 UNL D 136 mHIS^D 105 52.63 82.06 12.33 53.00 81.62 13.15 50.63 80.63 12.34 50.99 80.10 13.40 51.57 81.51 11.53 52.13 80.75 10.31 3 0 8.51-999 ?-999 ?-999 ? O8 UNL D 136 mILE^D 106 49.40 80.52 11.82 49.21 81.18 11.10 48.69 78.27 11.46 49.00 78.31 10.27 48.44 79.55 12.26 46.98 80.07 12.04 3 0 8.50-999 ?-999 ?-999 ? O8 UNL D 136 mGLY^D 107 48.60 77.12 12.12 48.41 77.23 13.10 47.49 75.02 11.67 46.94 75.04 12.78 48.75 75.82 11.45-999.99-999.99-999.99 1 0 6.40-999 ?-999 ?-999 ? O8 UNL D 136 mILE^D 108 47.01 74.36 10.62 47.50 74.51 9.77 46.29 72.10 10.29 46.68 71.93 9.14 45.84 73.49 10.73 44.69 73.97 9.82 3 0 8.29-999 ?-999 ?-999 ? O1 UNL D 136 mSER^D 109 46.28 71.13 11.21 46.12 71.44 12.14 45.14 69.16 10.45 44.24 69.11 11.28 46.50 69.74 10.84 47.08 68.95 12.00 2 0 6.91-999 ?-999 ?-999 ? O1 UNL D 136 mTHR.D 110 45.01 68.72 9.22 45.85 68.75 8.69 43.74 66.71 8.75 44.81 66.06 8.75 43.75 68.23 8.70 43.53 68.76 7.28 2 0 10.46-999 ?-999 ?-999 ? O1 UNL D 136 mGLN~D 111 42.54 66.16 8.81 41.80 66.82 8.88 43.22 64.02 9.77 43.96 63.10 9.40 42.31 64.74 8.79 42.48 64.22 7.37 2 0 12.72-999 ?-999 ?-999 ? O1 UNL D 136 mVAL~D 112 43.16 64.46 11.02 42.45 65.14 11.18 43.96 62.47 12.23 44.94 61.81 12.53 44.06 63.98 12.05 43.79 64.72 13.40 3 0 10.78-999 ?-999 ?-999 ? O1 UNL D 136 mHIS~D 113 42.77 61.92 12.00 42.07 62.56 11.68 43.43 59.62 11.31 43.65 58.45 11.62 42.53 60.49 12.20 41.06 60.17 11.92 3 0 14.13-999 ?-999 ?-999 ? O1 UNL D 136 mLEU~D 114 43.95 60.20 10.23 43.69 61.15 10.08 46.20 59.23 9.95 46.97 58.43 9.41 44.84 59.48 9.34 44.99 60.19 8.00 3 0 13.92-999 ?-999 ?-999 ? O1 UNL D 136 mGLY~D 115 46.51 59.92 11.05 45.85 60.61 11.32 48.55 60.85 12.20 48.34 61.95 11.68 47.73 59.63 11.79-999.99-999.99-999.99 1 0 11.74-999 ?-999 ?-999 ? O1 UNL D 136 mPRO.D 116 49.47 60.65 13.15 49.54 59.72 13.51 51.38 62.10 12.62 51.69 61.33 11.71 50.28 61.76 13.61 50.91 61.22 14.90 3 0 8.68-999 ?-999 ?-999 ? O1 UNL D 136 mALA.D 117 52.03 63.24 12.86 51.70 63.76 13.64 54.25 62.65 12.08 54.45 62.02 13.12 53.13 63.66 12.00 53.63 64.99 12.43 2 0 6.25-999 ?-999 ?-999 ? O4 UNL D 136 mGLU^D 118 54.94 62.47 10.97 54.57 62.94 10.16 57.31 62.58 10.85 57.43 63.33 9.88 56.11 61.65 10.93 56.05 60.76 9.73 2 0 8.45-999 ?-999 ?-999 ? O4 UNL D 136 mTRP^D 119 58.15 62.53 11.88 57.92 61.82 12.55 60.54 62.74 11.56 60.85 61.60 11.95 59.28 63.42 12.04 59.44 63.92 13.49 3 0 8.32-999 ?-999 ?-999 ? O4 UNL D 136 mLEU.D 120 61.27 63.45 10.72 60.91 64.37 10.56 63.68 63.79 10.56 63.67 64.29 11.69 62.48 62.94 10.09 62.28 62.97 8.58 3 0 6.86-999 ?-999 ?-999 ? C2 EDO D 138 mGLY.D 121 64.70 63.96 9.74 64.58 63.56 8.83 65.74 66.19 10.27 64.79 66.77 9.75 65.89 64.68 10.17-999.99-999.99-999.99 1 0 -3.60-999 ?-999 ?-999 ? C2 EDO D 138s mSER.D 122 66.72 66.83 10.91 67.38 66.21 11.35 67.12 68.84 9.59 67.72 68.14 8.74 66.82 68.28 10.97 67.99 68.69 11.88 2 0 -3.75-999 ?-999 ?-999 ? O2 EDO D 138s mVAL.D 123 66.76 70.09 9.37 66.20 70.50 10.08 68.55 71.30 8.53 68.75 72.04 9.51 67.17 70.79 8.19 66.22 71.91 7.84 3 0 6.56-999 ?-999 ?-999 ? O2 EDO D 138 mTHR~D 124 69.51 70.89 7.72 69.20 70.42 6.90 71.22 72.59 7.84 70.55 73.27 7.10 70.89 71.12 8.05 71.83 70.23 7.21 2 0 6.76-999 ?-999 ?-999 ? O2 EDO D 138 mGLU~D 125 72.29 73.05 8.49 72.71 72.40 9.12 72.98 74.69 6.78 72.74 75.80 6.30 72.78 74.41 8.27 74.11 74.61 9.01 2 0 10.08-999 ?-999 ?-999 ? O2 EDO D 138 mGLU~D 126 73.40 73.66 6.06 73.49 72.81 6.58 72.40 73.87 3.87 72.28 74.71 2.97 73.69 73.76 4.65 74.49 72.54 4.16 2 0 11.57-999 ?-999 ?-999 ? O2 EDO D 138 mGLU~D 127 71.43 73.02 4.22 71.67 72.38 4.95 69.48 74.41 3.83 68.93 75.01 2.91 70.14 73.06 3.56 69.25 71.90 4.00 2 0 10.96-999 ?-999 ?-999 ? O2 EDO D 138 mTYR~D 128 69.55 74.90 5.07 70.10 74.35 5.70 69.50 77.33 4.71 68.80 78.16 4.12 68.86 76.14 5.43 68.82 76.34 6.94 3 0 12.24-999 ?-999 ?-999 ? O2 EDO D 138 mARG~D 129 70.82 77.39 4.71 71.27 76.64 5.20 71.20 78.51 2.54 70.85 79.56 1.99 71.53 78.48 4.04 73.03 78.34 4.23 2 0 14.57-999 ?-999 ?-999 ? O2 EDO D 137 mLYS~D 130 71.30 77.37 1.88 71.58 76.59 2.44 69.56 77.69 0.14 69.30 78.39 -0.83 71.01 77.31 0.44 71.35 75.94 -0.17 2 0 12.62-999 ?-999 ?-999 ? O2 EDO D 137 mALA~D 131 68.63 77.29 1.01 68.96 76.71 1.75 67.00 79.19 1.08 66.14 79.77 0.43 67.25 77.69 0.86 66.35 76.86 1.80 2 0 9.47-999 ?-999 ?-999 ? O2 EDO D 137 mTHR~D 132 67.75 79.81 1.98 68.57 79.31 2.27 68.35 82.27 2.15 67.93 83.41 1.98 67.38 81.15 2.48 67.20 81.13 4.02 2 0 12.01-999 ?-999 ?-999 ? O2 EDO D 137 mGLU~D 133 69.64 81.96 2.06 69.84 80.98 2.06 70.43 83.87 0.71 70.20 83.34 -0.38 70.64 83.01 1.97 72.05 82.42 2.01 2 0 15.34-999 ?-999 ?-999 ? O2 EDO D 137 mGLY.D 134 70.48 85.19 0.90 70.70 85.46 1.84 68.79 86.29 -0.66 68.55 86.96 -1.67 70.24 86.15 -0.18-999.99-999.99-999.99 1 0 16.82-999 ?-999 ?-999 ? O2 EDO D 137 mLYS.D 135 67.83 85.68 0.05 68.17 85.23 0.88 65.54 86.67 0.43 66.02 87.61 1.06 66.42 85.69 -0.38 65.83 84.27 -0.32 2 0 14.10-999 ?-999 ?-999 ? C1 EDO D 137