HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-JUL-05 2CZ4 COMPND HYPOTHETICAL PROTEIN TTHA0516; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 GENE: TTHA0516; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PHCEH AUTHOR R.ARAI,E.FUSATOMI,M.KUKIMOTO-NIINO,S.KAWAGUCHI,T.TERADA,M.SHIROUZU, AUTHOR 2 S.YOKOYAMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 1 8 HET MSE B 1 8 HET MSE C 1 8 HET CL A 201 1 HET CL B 202 1 HET CL C 203 1 HET ACT C 301 4 HET ACT A 302 4 HET ACT A 303 4 HET ACT B 304 4 SITE 1 AC1 4 LYS A 7 ASN A 90 TRP A 92 HOH A 341 SITE 1 AC2 3 LYS B 7 ASN C 90 TRP C 92 SITE 1 AC3 3 ASN B 90 TRP B 92 LYS C 7 SITE 1 AC4 7 ILE A 85 GLY C 32 TYR C 33 ILE C 61 SITE 1 AC5 6 MSE A 1 LEU A 3 HOH A 333 HOH A 363 SITE 1 AC6 10 GLY A 32 TYR A 33 THR A 34 THR A 60 SITE 1 AC7 7 TYR B 33 THR B 34 GLU B 59 THR B 60 mMETA 1 19.67 30.68 29.89 20.47 30.28 29.45 17.25 30.36 30.35 16.66 30.34 29.27 18.46 31.27 30.55 18.16 32.65 29.96 2 0 -4.54-999 ?-999 ?-999 ? OXT ACT A 302s mASP.A 2 16.89 29.60 31.38 17.44 29.74 32.21 14.45 29.31 31.77 14.10 29.21 32.95 15.78 28.66 31.29 16.13 27.42 32.13 2 0 4.56-999 ?-999 ?-999 ? OXT ACT A 302 mLEU^A 3 13.75 29.96 30.85 14.18 29.94 29.95 11.35 30.03 30.29 11.49 29.90 29.07 12.47 30.65 31.12 12.56 32.14 30.75 3 0 -4.01-999 ?-999 ?-999 ? CH3 ACT A 302s mVAL^A 4 10.24 29.66 30.92 10.24 29.80 31.91 7.80 29.73 30.59 7.63 30.15 31.75 9.13 29.09 30.16 9.03 27.55 30.30 3 0 5.89-999 ?-999 ?-999 ? CH3 ACT A 302 mPRO^A 5 6.86 29.80 29.66 7.11 29.42 28.77 4.65 29.42 30.70 4.53 28.25 30.33 5.55 30.39 29.95 5.02 30.73 28.56 3 0 8.44-999 ?-999 ?-999 ? CH3 ACT A 302 mLEU^A 6 4.05 29.93 31.77 4.29 30.89 31.94 2.08 30.16 33.08 2.07 31.31 32.63 3.13 29.17 32.62 3.87 28.63 33.86 3 0 8.67-999 ?-999 ?-999 ? CL CL A 201 mLYS^A 7 1.22 29.72 34.00 1.35 28.76 34.27 0.29 30.69 36.05 0.68 29.74 36.74 0.17 30.56 34.55 -1.22 30.00 34.25 2 0 -6.61-999 ?-999 ?-999 ? CL CL A 201s mLEU^A 8 -0.03 31.87 36.57 -0.27 32.58 35.90 -1.49 32.19 38.43 -2.17 33.13 38.02 -0.03 32.06 38.01 0.69 33.35 38.41 3 0 7.40-999 ?-999 ?-999 ? O ACT A 303 mVAL^A 9 -1.96 31.24 39.22 -1.30 30.52 39.44 -3.29 31.85 41.09 -2.49 31.41 41.94 -3.33 31.29 39.71 -3.98 29.89 39.76 3 0 8.47-999 ?-999 ?-999 ? O ACT A 303 mTHR^A 10 -4.15 32.83 41.34 -4.74 33.06 40.57 -5.60 33.30 43.25 -6.60 33.47 42.55 -4.20 33.48 42.66 -3.88 35.00 42.53 2 0 9.75-999 ?-999 ?-999 ? OXT ACT A 303 mILE^A 11 -5.66 32.93 44.53 -4.76 32.82 44.96 -6.87 33.47 46.54 -5.90 33.35 47.27 -6.91 32.71 45.23 -7.12 31.21 45.59 3 0 10.56-999 ?-999 ?-999 ? OXT ACT C 301 mVAL^A 12 -7.88 34.28 46.83 -8.59 34.34 46.12 -9.20 34.50 48.80 -10.27 34.50 48.20 -7.93 35.00 48.10 -8.01 36.52 47.90 3 0 8.72-999 ?-999 ?-999 ? OXT ACT C 301 mALA^A 13 -9.07 34.08 50.06 -8.14 34.15 50.43 -9.92 33.58 52.32 -8.81 33.90 52.73 -10.21 33.55 50.82 -10.49 32.11 50.39 2 0 10.55-999 ?-999 ?-999 ? O ACT C 301 mGLU^A 14 -10.91 33.22 53.13 -11.76 32.96 52.68 -9.60 32.23 54.94 -9.43 31.20 54.29 -10.71 33.22 54.58 -12.02 32.85 55.30 2 0 13.07-999 ?-999 ?-999 ? O ACT C 301 mSER.A 15 -8.85 32.55 55.99 -9.13 33.39 56.44 -8.03 30.26 56.72 -7.19 29.40 56.51 -7.72 31.71 56.41 -7.01 32.35 57.61 2 0 15.97-999 ?-999 ?-999 ? O ACT C 301 mLEU.A 16 -9.22 29.98 57.23 -9.83 30.76 57.36 -9.64 27.73 56.31 -9.60 26.51 56.39 -9.56 28.59 57.56 -10.90 28.52 58.32 3 0 18.57-999 ?-999 ?-999 ? O ACT C 301 mLEU~A 17 -9.73 28.36 55.15 -9.75 29.36 55.21 -8.45 27.14 53.40 -8.37 26.35 52.46 -9.81 27.61 53.90 -10.45 28.47 52.81 3 0 17.21-999 ?-999 ?-999 ? O ACT C 301 mGLU~A 18 -7.39 27.62 54.02 -7.57 28.22 54.80 -5.82 25.75 53.34 -5.36 25.33 52.28 -6.07 27.24 53.54 -4.99 27.84 54.46 2 0 14.46-999 ?-999 ?-999 ? OXT ACT A 303 mLYS~A 19 -6.14 24.93 54.34 -6.55 25.36 55.14 -6.57 22.88 53.02 -5.94 22.16 52.24 -5.86 23.51 54.21 -6.23 22.78 55.51 2 0 15.68-999 ?-999 ?-999 ? OXT ACT A 303 mARG~A 20 -7.86 23.14 52.87 -8.25 23.74 53.56 -8.16 23.09 50.39 -8.16 22.36 49.41 -8.60 22.56 51.75 -10.11 22.82 51.91 2 0 16.20-999 ?-999 ?-999 ? O ACT A 303 mLEU~A 21 -7.82 24.37 50.31 -7.88 24.88 51.17 -6.04 24.33 48.64 -5.79 24.02 47.47 -7.39 24.95 49.03 -7.31 26.48 49.16 3 0 13.16-999 ?-999 ?-999 ? O ACT A 303 mVAL~A 22 -5.15 24.15 49.60 -5.44 24.43 50.52 -4.06 22.14 48.75 -3.49 21.74 47.72 -3.86 23.56 49.28 -2.92 23.53 50.49 3 0 10.92-999 ?-999 ?-999 ? O ACT A 303 mGLU~A 23 -4.90 21.36 49.45 -5.31 21.80 50.25 -5.78 19.99 47.64 -5.43 19.16 46.79 -5.16 19.99 49.03 -6.11 19.29 50.01 2 0 13.32-999 ?-999 ?-999 ? O ACT A 303 mGLU~A 24 -6.72 20.91 47.42 -6.91 21.51 48.20 -6.41 21.32 44.97 -6.43 20.63 43.95 -7.39 21.01 46.14 -8.47 22.09 46.24 2 0 13.34-999 ?-999 ?-999 ? O ACT A 303 mVAL~A 25 -5.54 22.32 45.11 -5.56 22.82 45.98 -3.64 21.46 43.75 -3.32 21.16 42.60 -4.64 22.60 43.99 -3.90 23.97 44.15 3 0 9.77-999 ?-999 ?-999 ? O ACT A 303 mLYS~A 26 -3.17 20.82 44.81 -3.51 21.15 45.70 -2.91 18.53 44.01 -2.30 17.82 43.21 -2.24 19.72 44.66 -1.63 19.31 46.00 2 0 9.98-999 ?-999 ?-999 ? O ACT A 303 mARG~A 27 -4.18 18.33 44.34 -4.54 18.98 45.00 -5.16 17.44 42.27 -5.16 16.47 41.50 -4.97 17.24 43.77 -6.35 17.19 44.46 2 0 13.44-999 ?-999 ?-999 ? O ACT A 303 mLEU~A 28 -5.31 18.69 41.85 -5.28 19.38 42.58 -4.22 19.11 39.64 -4.26 19.36 38.44 -5.51 19.01 40.45 -6.34 20.30 40.34 3 0 12.62-999 ?-999 ?-999 ? O ACT A 303 mGLY.A 29 -3.09 18.93 40.29 -3.16 18.76 41.27 -0.79 20.03 39.88 0.30 19.97 39.32 -1.84 18.97 39.55-999.99-999.99-999.99 1 0 10.49-999 ?-999 ?-999 ? O ACT A 303 mALA.A 30 -1.09 21.00 40.75 -2.02 20.95 41.13 1.00 21.38 41.90 0.75 20.53 42.76 -0.10 22.02 41.09 -0.74 23.14 41.90 2 0 6.73-999 ?-999 ?-999 ? O ACT A 303 mLYS.A 31 2.23 21.81 41.67 2.31 22.54 40.99 3.92 22.03 43.52 4.81 21.56 44.24 3.36 21.23 42.37 4.44 20.89 41.35 2 0 6.20-999 ?-999 ?-999 ? O ACT A 303 mGLY.A 32 3.40 23.22 43.73 2.68 23.49 43.08 2.87 25.16 45.04 1.86 25.24 44.33 3.86 24.04 44.83-999.99-999.99-999.99 1 0 -3.60-999 ?-999 ?-999 ? CH3 ACT A 303s mTYR.A 33 3.14 26.01 46.02 3.98 25.82 46.53 2.89 28.08 47.27 3.83 27.73 48.01 2.25 27.13 46.29 0.93 26.67 46.87 3 0 -3.83-999 ?-999 ?-999 ? C ACT A 303s mTHR^A 34 2.40 29.31 47.26 1.67 29.45 46.59 1.68 31.01 48.81 0.74 31.39 48.11 2.88 30.33 48.17 3.67 31.42 47.40 2 0 -4.88-999 ?-999 ?-999 ? OXT ACT A 303s mILE^A 35 1.75 31.17 50.12 2.58 30.80 50.53 1.19 33.22 51.38 2.29 33.35 51.91 0.71 31.83 50.90 0.34 31.04 52.18 3 0 8.55-999 ?-999 ?-999 ? OXT ACT A 303 mTHR^A 36 0.36 34.24 51.21 -0.48 34.02 50.71 -0.54 36.09 52.45 -1.65 35.61 52.24 0.70 35.56 51.71 1.10 36.55 50.59 2 0 10.97-999 ?-999 ?-999 ? OXT ACT A 303 mPRO^A 37 -0.35 37.08 53.33 0.60 37.38 53.43 -2.36 38.55 53.18 -1.88 39.17 52.23 -1.49 37.63 54.05 -0.85 38.40 55.21 3 0 13.61-999 ?-999 ?-999 ? OXT ACT C 301 mALA^A 38 -3.64 38.61 53.52 -3.90 38.05 54.30 -5.62 39.94 53.71 -6.01 39.21 54.63 -4.54 39.46 52.77 -5.17 38.67 51.64 2 0 10.24-999 ?-999 ?-999 ? OXT ACT C 301 mARG.A 39 -6.08 41.17 53.51 -5.63 41.68 52.78 -7.91 42.76 53.53 -7.79 42.81 52.32 -7.17 41.70 54.33 -6.65 42.28 55.65 2 0 10.02-999 ?-999 ?-999 ? OXT ACT C 301 mGLY.A 40 -8.67 43.60 54.21 -8.70 43.45 55.20 -10.89 44.49 53.75 -11.35 43.38 54.03 -9.41 44.65 53.52-999.99-999.99-999.99 1 0 8.88-999 ?-999 ?-999 ? O ACT C 301 mGLU.A 41 -11.64 45.59 53.65 -11.12 46.42 53.44 -13.43 44.86 55.15 -14.09 43.82 55.17 -13.09 45.55 53.83 -13.73 44.80 52.66 2 0 9.08-999 ?-999 ?-999 ? O ACT C 301 mGLY.A 42 -12.96 45.43 56.25 -12.41 46.25 56.11 -12.35 43.73 58.06 -12.21 43.58 59.28 -13.24 44.86 57.56-999.99-999.99-999.99 1 0 12.48-999 ?-999 ?-999 ? O ACT C 301 mSER.A 43 -11.76 42.94 57.17 -11.95 43.17 56.22 -9.84 42.19 58.61 -9.39 43.33 58.67 -10.91 41.82 57.59 -10.23 41.17 56.38 2 0 12.29-999 ?-999 ?-999 ? O ACT C 301 mARG.A 44 -9.43 41.19 59.39 -9.87 40.32 59.20 -6.99 41.41 59.88 -6.67 40.72 58.91 -8.42 41.39 60.42 -8.57 40.30 61.50 2 0 15.53-999 ?-999 ?-999 ? O ACT C 301 mGLY.A 45 -6.16 42.22 60.53 -6.57 42.71 61.30 -3.91 41.16 60.55 -4.34 40.28 61.31 -4.76 42.35 60.16-999.99-999.99-999.99 1 0 16.26-999 ?-999 ?-999 ? OXT ACT C 301 mILE.A 46 -2.69 41.15 60.04 -2.48 41.95 59.48 -1.39 39.80 61.75 -0.99 38.69 62.09 -1.74 40.08 60.28 -0.46 40.37 59.47 3 0 17.78-999 ?-999 ?-999 ? OXT ACT C 301 mARG.A 47 -1.54 40.80 62.62 -1.89 41.65 62.23 -2.40 40.35 64.96 -2.23 40.15 66.16 -1.20 40.61 64.04 -0.43 41.83 64.57 2 0 21.29-999 ?-999 ?-999 ? OXT ACT C 301 mSER.A 48 -3.60 40.35 64.39 -3.58 40.51 63.40 -4.92 38.79 65.89 -4.46 37.76 65.39 -4.83 40.14 65.16 -6.04 40.29 64.23 2 0 21.20-999 ?-999 ?-999 ? OXT ACT C 301 mVAL.A 49 -5.51 38.80 67.08 -5.81 39.70 67.40 -6.81 36.76 67.11 -6.83 35.53 67.14 -5.69 37.55 67.82 -6.08 37.81 69.31 3 0 23.84-999 ?-999 ?-999 ? O ACT C 301 mASP.A 50 -7.73 37.48 66.47 -7.58 38.47 66.54 -8.34 36.27 64.41 -8.25 36.97 63.39 -8.85 36.88 65.73 -9.90 37.94 65.42 2 0 21.34-999 ?-999 ?-999 ? O ACT C 301 mTRP.A 51 -8.01 34.98 64.42 -8.14 34.53 65.31 -8.59 34.01 62.19 -8.34 34.01 60.99 -7.51 34.31 63.22 -6.80 33.00 63.59 3 0 20.13-999 ?-999 ?-999 ? O ACT C 301 mGLU.A 52 -9.81 33.75 62.66 -9.91 33.78 63.65 -11.19 34.61 60.80 -11.48 34.39 59.63 -10.89 33.44 61.74 -12.14 33.04 62.50 2 0 18.68-999 ?-999 ?-999 ? O ACT C 301 mGLY.A 53 -11.12 35.83 61.32 -10.87 35.87 62.29 -10.27 37.41 59.55 -10.41 38.38 58.80 -11.39 37.01 60.51-999.99-999.99-999.99 1 0 16.08-999 ?-999 ?-999 ? O ACT C 301 mGLN.A 54 -9.15 36.69 59.57 -9.14 35.95 60.24 -8.21 36.24 57.32 -8.81 35.17 57.28 -8.03 36.99 58.66 -6.70 36.58 59.31 2 0 14.91-999 ?-999 ?-999 ? O ACT C 301 mASN^A 55 -7.69 36.79 56.22 -7.27 37.69 56.36 -6.34 35.73 54.50 -5.37 36.24 55.04 -7.76 36.11 54.91 -8.33 37.03 53.83 2 0 12.22-999 ?-999 ?-999 ? O ACT C 301 mILE^A 56 -6.24 34.84 53.53 -7.12 34.49 53.20 -5.03 34.50 51.50 -6.13 34.50 50.93 -4.95 34.42 53.01 -4.60 32.98 53.36 3 0 12.78-999 ?-999 ?-999 ? OXT ACT C 301 mARG^A 57 -3.87 34.62 50.86 -3.07 34.69 51.45 -2.94 33.42 49.07 -1.86 33.27 49.62 -3.81 34.63 49.41 -3.12 35.90 48.89 2 0 11.25-999 ?-999 ?-999 ? OXT ACT C 301 mLEU^A 58 -3.43 32.55 48.19 -4.36 32.77 47.87 -2.31 31.62 46.31 -3.19 31.94 45.51 -2.66 31.39 47.76 -3.48 30.10 47.87 3 0 8.48-999 ?-999 ?-999 ? OXT ACT A 303 mGLU^A 59 -1.02 31.50 45.98 -0.41 31.29 46.74 0.08 30.36 44.17 0.83 29.74 44.94 -0.58 31.67 44.59 0.46 32.81 44.46 2 0 5.71-999 ?-999 ?-999 ? OXT ACT A 303 mTHR^A 60 -0.22 29.92 42.96 -0.88 30.45 42.44 0.75 28.81 40.98 -0.05 29.32 40.19 0.42 28.72 42.47 -0.44 27.45 42.77 2 0 -3.53-999 ?-999 ?-999 ? O ACT A 303s mILE^A 61 1.93 28.33 40.61 2.46 27.97 41.37 2.03 26.98 38.57 2.46 25.93 39.04 2.39 28.33 39.21 3.93 28.54 39.16 3 0 -3.57-999 ?-999 ?-999 ? O ACT A 303s mVAL^A 62 1.24 27.01 37.51 0.99 27.94 37.21 0.68 25.93 35.35 0.84 27.04 34.82 0.77 25.79 36.87 -0.64 25.42 37.40 3 0 6.47-999 ?-999 ?-999 ? O ACT A 303 mSER~A 63 0.41 24.82 34.66 0.34 23.99 35.22 -1.14 25.49 32.90 -1.95 25.68 33.80 0.23 24.84 33.21 0.25 23.41 32.66 2 0 10.16-999 ?-999 ?-999 ? O ACT A 303 mGLU~A 64 -1.39 25.82 31.63 -0.63 25.61 31.01 -3.84 25.55 31.49 -4.91 26.02 31.87 -2.65 26.44 31.20 -2.67 26.68 29.67 2 0 8.12-999 ?-999 ?-999 ? CL CL A 201 mGLU~A 65 -3.67 24.26 31.25 -2.76 24.01 30.91 -5.05 23.11 32.96 -6.20 23.07 33.38 -4.76 23.32 31.46 -4.42 21.99 30.77 2 0 11.31-999 ?-999 ?-999 ? CL CL A 201 mVAL~A 66 -4.01 22.99 33.77 -3.12 23.03 33.32 -4.82 24.08 35.79 -5.65 24.01 36.69 -4.21 22.81 35.19 -2.88 22.45 35.90 3 0 11.66-999 ?-999 ?-999 ? O ACT A 303 mALA~A 67 -4.41 25.25 35.29 -3.72 25.18 34.57 -6.50 26.53 35.64 -7.19 26.86 36.59 -4.97 26.51 35.79 -4.39 27.75 35.03 2 0 9.64-999 ?-999 ?-999 ? CL CL A 201 mLEU~A 68 -7.02 26.19 34.46 -6.37 25.92 33.76 -9.20 25.14 35.08 -10.36 25.29 35.45 -8.48 26.25 34.29 -8.88 26.20 32.80 3 0 10.36-999 ?-999 ?-999 ? CL CL A 201 mARG~A 69 -8.51 24.04 35.34 -7.58 24.03 34.97 -9.27 23.46 37.54 -10.28 23.20 38.21 -9.10 22.95 36.11 -8.15 21.75 36.08 2 0 14.00-999 ?-999 ?-999 ? CL CL A 201 mILE~A 70 -8.26 24.18 38.03 -7.48 24.30 37.40 -9.43 25.81 39.43 -10.25 25.81 40.35 -8.33 24.75 39.37 -6.95 25.38 39.79 3 0 12.69-999 ?-999 ?-999 ? O ACT A 303 mLEU~A 71 -9.46 26.70 38.45 -8.76 26.58 37.74 -11.90 27.24 38.39 -12.81 27.76 39.04 -10.46 27.77 38.46 -10.18 28.75 37.30 3 0 12.51-999 ?-999 ?-999 ? CL CL A 201 mGLN~A 72 -12.10 26.20 37.59 -11.28 25.88 37.12 -13.83 25.00 38.78 -14.95 25.21 39.25 -13.41 25.59 37.45 -13.37 24.49 36.39 2 0 15.04-999 ?-999 ?-999 ? CL CL A 201 mARG~A 73 -12.91 24.24 39.38 -12.06 24.15 38.87 -13.52 24.65 41.72 -14.42 24.42 42.53 -13.16 23.61 40.66 -11.93 22.81 41.08 2 0 17.37-999 ?-999 ?-999 ? O ACT A 303 mLEU~A 74 -12.85 25.80 41.71 -12.14 25.87 41.01 -14.59 27.39 42.40 -15.37 27.59 43.32 -13.18 26.85 42.67 -12.18 28.00 42.57 3 0 15.80-999 ?-999 ?-999 ? O ACT C 301 mGLN~A 75 -14.89 27.63 41.13 -14.16 27.42 40.48 -17.33 27.22 41.16 -18.38 27.65 41.61 -16.19 28.16 40.75 -16.25 28.38 39.24 2 0 15.49-999 ?-999 ?-999 ? O ACT C 301 mGLU~A 76 -17.10 25.92 40.99 -16.20 25.70 40.64 -18.27 24.64 42.79 -19.36 24.69 43.33 -18.12 24.94 41.31 -17.82 23.62 40.60 2 0 18.88-999 ?-999 ?-999 ? O ACT C 301 mGLU~A 77 -17.15 24.34 43.44 -16.32 24.41 42.89 -17.05 25.00 45.92 -17.67 24.86 46.97 -17.17 23.95 44.83 -16.11 22.87 45.05 2 0 19.12-999 ?-999 ?-999 ? O ACT C 301 mTYR~A 78 -16.29 26.06 45.68 -15.90 26.10 44.76 -16.82 28.38 46.60 -17.33 28.89 47.60 -16.07 27.08 46.70 -14.56 27.35 46.79 3 0 15.86-999 ?-999 ?-999 ? O ACT C 301 mPHE.A 79 -16.89 28.95 45.40 -16.45 28.44 44.67 -19.03 30.23 45.74 -19.52 31.25 46.23 -17.58 30.23 45.23 -17.58 30.63 43.76 3 0 13.32-999 ?-999 ?-999 ? O ACT C 301 mPRO.A 80 -19.73 29.10 45.62 -19.27 28.31 45.21 -21.24 29.23 47.62 -22.27 29.68 48.13 -21.11 29.14 46.11 -21.72 27.84 45.56 3 0 16.01-999 ?-999 ?-999 ? O ACT C 301 mHIS.A 81 -20.20 28.84 48.35 -19.40 28.56 47.84 -19.38 29.81 50.58 -19.57 30.00 51.78 -20.29 28.85 49.81 -20.06 27.43 50.34 3 0 16.40-999 ?-999 ?-999 ? O ACT C 301 mTYR.A 82 -18.39 30.40 49.91 -18.37 30.19 48.93 -17.17 32.54 49.77 -17.40 32.55 48.57 -17.45 31.29 50.59 -16.12 30.58 50.79 3 0 13.35-999 ?-999 ?-999 ? O ACT C 301 mALA.A 83 -16.68 33.58 50.43 -16.56 33.45 51.41 -14.93 34.47 49.19 -13.99 34.34 49.97 -16.33 34.80 49.72 -16.28 35.99 50.68 2 0 9.69-999 ?-999 ?-999 ? O ACT C 301 mVAL.A 84 -14.80 34.31 47.88 -15.65 34.44 47.37 -13.21 34.84 46.07 -14.11 35.27 45.35 -13.53 33.95 47.26 -13.56 32.49 46.74 3 0 8.75-999 ?-999 ?-999 ? O ACT C 301 mILE^A 85 -11.92 35.10 45.86 -11.30 34.76 46.57 -10.51 34.88 43.99 -9.66 34.28 44.63 -11.47 35.85 44.69 -10.69 37.13 45.06 3 0 -6.60-999 ?-999 ?-999 ? O ACT C 301s mALA^A 86 -10.63 34.72 42.68 -11.38 35.22 42.24 -9.48 34.35 40.58 -10.44 34.67 39.87 -9.71 33.83 41.98 -10.24 32.40 41.92 2 0 9.39-999 ?-999 ?-999 ? OXT ACT C 301 mTYR^A 87 -8.22 34.47 40.19 -7.53 34.20 40.87 -6.62 34.33 38.39 -5.95 33.67 39.15 -7.90 34.97 38.87 -7.80 36.50 38.87 3 0 9.39-999 ?-999 ?-999 ? CL CL A 201 mVAL^A 88 -6.29 34.51 37.12 -6.93 35.08 36.60 -4.32 34.95 35.75 -4.92 35.85 35.18 -5.08 33.90 36.56 -5.46 32.67 35.69 3 0 6.19-999 ?-999 ?-999 ? CL CL A 201 mGLU^A 89 -2.99 34.86 35.74 -2.61 34.12 36.31 -1.05 35.03 34.26 -0.64 33.93 34.66 -2.17 35.78 34.96 -1.63 36.93 35.83 2 0 4.67-999 ?-999 ?-999 ? CL CL A 201 mASN^A 90 -0.58 35.60 33.17 -1.01 36.48 32.95 1.85 35.31 32.97 2.13 36.46 33.29 0.47 34.99 32.37 0.36 35.53 30.95 2 0 -4.27-999 ?-999 ?-999 ? CL CL A 201s mVAL^A 91 2.69 34.30 33.15 2.33 33.41 32.88 5.10 33.68 32.97 4.78 32.67 32.35 4.04 34.52 33.71 4.12 34.15 35.22 3 0 6.68-999 ?-999 ?-999 ? CL CL B 202 mTRP^A 92 6.36 34.12 33.02 6.46 35.00 33.49 8.25 33.04 33.68 8.55 33.92 34.49 7.46 33.36 32.44 8.24 34.17 31.40 3 0 -6.62-999 ?-999 ?-999 ? CL CL B 202s mVAL^A 93 8.60 31.77 33.81 8.42 31.21 33.00 10.55 30.59 34.89 10.74 29.78 33.98 9.19 31.25 35.04 8.21 30.18 35.61 3 0 8.70-999 ?-999 ?-999 ? CH3 ACT A 302 mVAL^A 94 11.47 30.90 35.80 11.15 31.56 36.47 12.69 28.83 36.18 12.10 28.49 37.21 12.80 30.30 35.79 13.74 31.01 36.80 3 0 8.50-999 ?-999 ?-999 ? CH3 ACT A 302 mARG.A 95 13.26 27.96 35.34 13.71 28.40 34.56 11.79 26.03 35.73 11.52 25.06 36.45 13.23 26.52 35.56 14.03 26.15 36.81 2 0 9.57-999 ?-999 ?-999 ? OXT ACT A 302 mGLY~A 96 10.87 26.71 35.05 11.21 27.45 34.47 9.02 24.97 34.72 7.92 24.53 35.08 9.47 26.35 35.17-999.99-999.99-999.99 1 0 9.31-999 ?-999 ?-999 ? O ACT A 303 mGLU~A 97 9.85 24.27 33.95 10.71 24.72 33.73 9.03 22.05 34.70 8.17 21.20 34.56 9.46 22.92 33.51 10.61 22.22 32.76 2 0 11.50-999 ?-999 ?-999 ? O ACT A 303 mLYS~A 98 9.60 22.27 35.88 10.26 23.02 35.90 7.80 21.62 37.51 7.30 20.78 38.26 9.24 21.45 37.02 10.19 21.72 38.18 2 0 9.51-999 ?-999 ?-999 ? CH3 ACT A 303 mTYR~A 99 7.13 22.69 37.08 7.65 23.28 36.47 4.69 22.32 36.57 3.51 22.32 36.91 5.75 22.94 37.49 5.50 24.44 37.58 3 0 -6.96-999 ?-999 ?-999 ? O ACT A 303s mVAL~A 100 5.11 21.82 35.42 6.10 21.87 35.27 3.72 19.83 34.89 2.49 19.60 34.97 4.17 21.24 34.47 4.78 21.20 33.05 3 0 10.07-999 ?-999 ?-999 ? O ACT A 303 mMETB 1 -1.77 61.11 31.40 -2.02 62.04 31.12 -0.02 59.28 31.37 0.22 59.01 30.20 -1.41 59.71 31.81 -2.42 58.70 31.27 2 0 14.33-999 ?-999 ?-999 ? CL CL C 203 mASP.B 2 0.88 59.23 32.33 0.54 59.50 33.24 2.32 57.36 32.57 2.51 57.09 33.77 2.25 58.81 32.09 3.21 59.71 32.87 2 0 14.29-999 ?-999 ?-999 ? CL CL C 203 mLEU^B 3 2.13 56.44 31.63 1.98 56.84 30.73 3.09 54.32 30.89 2.92 54.47 29.69 2.13 54.99 31.87 0.74 54.40 31.61 3 0 10.72-999 ?-999 ?-999 ? CL CL C 203 mVAL^B 4 4.07 53.59 31.40 4.09 53.54 32.40 5.15 51.44 30.86 5.01 51.05 32.03 5.03 52.92 30.53 6.43 53.56 30.64 3 0 10.71-999 ?-999 ?-999 ? CL CL C 203 mPRO^B 5 5.42 50.60 29.84 5.52 51.06 28.95 6.92 48.78 30.61 7.96 49.29 30.18 5.57 49.15 30.00 5.45 48.61 28.57 3 0 9.05-999 ?-999 ?-999 ? CL CL C 203 mLEU^B 6 6.89 47.89 31.60 5.97 47.58 31.84 7.83 45.97 32.66 6.82 45.39 32.26 8.11 47.42 32.27 8.39 48.28 33.53 3 0 8.60-999 ?-999 ?-999 ? CL CL B 202 mLYS^B 7 8.73 45.39 33.44 9.51 45.97 33.69 8.55 44.01 35.41 9.18 44.86 36.07 8.57 44.02 33.90 9.72 43.13 33.41 2 0 -6.56-999 ?-999 ?-999 ? CL CL B 202s mLEU^B 8 7.80 43.07 35.96 7.30 42.49 35.31 8.37 41.56 37.65 7.88 40.53 37.17 7.73 42.92 37.40 6.28 42.91 37.89 3 0 7.31-999 ?-999 ?-999 ? OXT ACT B 304 mVAL^B 9 9.47 41.54 38.39 9.77 42.44 38.71 9.78 39.93 40.10 9.85 40.77 40.99 10.15 40.29 38.68 11.67 40.45 38.58 3 0 8.51-999 ?-999 ?-999 ? OXT ACT B 304 mTHR^B 10 9.35 38.69 40.30 9.31 38.12 39.48 9.90 37.10 42.06 10.19 36.19 41.29 8.97 38.22 41.63 7.52 37.69 41.65 2 0 9.08-999 ?-999 ?-999 ? O ACT B 304 mILE^B 11 10.35 37.16 43.31 10.02 37.94 43.83 10.70 35.67 45.19 10.35 36.49 46.04 11.23 36.13 43.85 12.66 36.71 44.08 3 0 9.87-999 ?-999 ?-999 ? OXT ACT A 303 mVAL^B 12 10.61 34.36 45.38 10.86 33.80 44.59 11.32 32.96 47.18 11.85 32.14 46.45 10.18 33.83 46.66 8.87 32.98 46.54 3 0 8.08-999 ?-999 ?-999 ? OXT ACT A 303 mALA^B 13 11.70 33.17 48.44 11.19 33.89 48.91 12.71 32.65 50.56 11.95 33.50 51.03 12.76 32.40 49.06 14.10 32.82 48.50 2 0 10.34-999 ?-999 ?-999 ? CH3 ACT A 303 mGLU^B 14 13.50 31.88 51.31 14.03 31.21 50.80 13.90 33.48 53.13 14.75 34.11 52.48 13.57 32.05 52.78 14.65 31.14 53.37 2 0 12.97-999 ?-999 ?-999 ? CH3 ACT A 303 mSER.B 15 13.26 34.01 54.16 12.61 33.39 54.61 14.94 35.66 54.91 15.41 36.80 54.81 13.49 35.39 54.57 12.60 35.73 55.78 2 0 15.52-999 ?-999 ?-999 ? OXT ACT A 303 mLEU.B 16 15.67 34.63 55.32 15.18 33.76 55.35 17.95 35.20 54.48 19.07 35.67 54.65 17.08 34.81 55.67 17.61 33.54 56.33 3 0 18.21-999 ?-999 ?-999 ? CH3 ACT A 303 mLEU~B 17 17.43 35.02 53.26 16.52 34.62 53.25 17.93 36.81 51.61 18.48 37.26 50.60 18.19 35.38 52.06 17.86 34.43 50.92 3 0 17.18-999 ?-999 ?-999 ? CH3 ACT A 303 mGLU~B 18 17.11 37.55 52.36 16.76 37.08 53.17 17.91 39.87 51.68 17.93 40.49 50.62 16.76 38.92 51.99 15.90 39.57 53.07 2 0 14.59-999 ?-999 ?-999 ? CH3 ACT B 304 mLYS~B 19 18.86 40.00 52.60 18.76 39.44 53.42 20.70 40.62 51.08 20.97 41.50 50.27 19.96 40.93 52.37 20.94 40.93 53.55 2 0 15.52-999 ?-999 ?-999 ? CH3 ACT B 304 mARG~B 20 21.02 39.34 50.88 20.73 38.73 51.61 20.92 39.25 48.42 21.43 39.87 47.48 21.73 38.92 49.69 21.97 37.41 49.77 2 0 16.78-999 ?-999 ?-999 ? OXT ACT B 304 mLEU~B 21 19.64 38.86 48.41 19.34 38.40 49.24 18.59 40.59 46.93 18.67 41.01 45.77 18.80 39.12 47.23 17.44 38.43 47.38 3 0 13.63-999 ?-999 ?-999 ? OXT ACT B 304 mVAL~B 22 18.33 41.38 47.97 18.29 40.93 48.85 19.42 43.39 47.17 19.36 44.24 46.28 18.14 42.82 47.77 17.80 43.54 49.11 3 0 11.27-999 ?-999 ?-999 ? CH3 ACT B 304 mGLU~B 23 20.56 42.94 47.66 20.47 42.26 48.39 22.01 43.01 45.68 22.47 43.80 44.86 21.85 43.42 47.14 23.01 42.85 47.97 2 0 13.87-999 ?-999 ?-999 ? OXT ACT B 304 mGLU~B 24 21.66 41.77 45.36 21.33 41.21 46.12 20.94 42.16 43.01 21.47 42.63 42.00 21.76 41.31 43.98 21.30 39.86 43.85 2 0 13.91-999 ?-999 ?-999 ? OXT ACT B 304 mVAL~B 25 19.65 42.39 43.31 19.31 42.01 44.17 19.31 44.59 42.21 19.30 45.11 41.10 18.86 43.15 42.35 17.32 43.08 42.63 3 0 10.39-999 ?-999 ?-999 ? OXT ACT B 304 mLYS~B 26 19.72 45.23 43.30 19.69 44.70 44.15 21.43 46.66 42.33 21.57 47.51 41.44 20.18 46.61 43.20 20.50 47.17 44.59 2 0 10.65-999 ?-999 ?-999 ? OXT ACT B 304 mARG~B 27 22.33 45.73 42.59 22.06 45.14 43.35 23.34 45.41 40.37 24.11 45.92 39.55 23.59 45.58 41.87 24.31 44.35 42.43 2 0 14.14-999 ?-999 ?-999 ? OXT ACT B 304 mLEU~B 28 22.27 44.71 40.01 21.72 44.36 40.77 21.13 45.56 37.93 20.80 45.44 36.75 21.96 44.47 38.61 21.29 43.11 38.45 3 0 13.32-999 ?-999 ?-999 ? OXT ACT B 304 mGLY.B 29 20.77 46.61 38.65 21.05 46.60 39.62 18.69 48.07 38.60 18.17 49.13 38.28 20.02 47.68 38.01-999.99-999.99-999.99 1 0 11.23-999 ?-999 ?-999 ? OXT ACT B 304 mALA.B 30 18.13 47.23 39.47 18.65 46.40 39.66 16.93 48.81 40.93 17.84 48.95 41.73 16.84 47.56 40.06 16.35 46.38 40.90 2 0 7.54-999 ?-999 ?-999 ? OXT ACT B 304 mLYS.B 31 15.95 49.69 40.81 15.23 49.43 40.15 15.04 50.90 42.80 14.94 51.90 43.52 15.94 50.91 41.57 15.58 52.07 40.64 2 0 6.98-999 ?-999 ?-999 ? OXT ACT B 304 mGLY.B 32 14.39 49.76 43.05 14.55 49.03 42.39 13.07 48.20 44.39 13.49 47.32 43.64 13.51 49.65 44.20-999.99-999.99-999.99 1 0 4.31-999 ?-999 ?-999 ? CH3 ACT B 304 mTYR.B 33 12.25 47.94 45.40 12.02 48.74 45.96 10.69 46.65 46.75 10.63 47.59 47.55 11.74 46.60 45.66 12.85 45.63 46.08 3 0 -3.60-999 ?-999 ?-999 ? CH3 ACT B 304s mTHR^B 34 9.85 45.63 46.77 10.00 44.96 46.05 8.85 44.13 48.34 9.02 43.17 47.61 8.80 45.53 47.76 7.42 45.75 47.13 2 0 -4.65-999 ?-999 ?-999 ? O ACT B 304s mILE^B 35 8.69 44.02 49.65 8.58 44.87 50.15 7.39 42.44 51.00 6.85 43.33 51.67 8.68 42.70 50.26 9.86 42.53 51.25 3 0 8.11-999 ?-999 ?-999 ? O ACT B 304 mTHR^B 36 6.89 41.22 50.84 7.42 40.64 50.21 6.08 39.44 52.24 6.80 38.61 51.68 5.70 40.75 51.53 4.55 40.42 50.54 2 0 10.49-999 ?-999 ?-999 ? O ACT B 304 mPRO^B 37 5.63 39.23 53.49 5.08 39.96 53.90 5.22 36.84 53.48 4.12 37.04 52.97 5.99 37.97 54.15 5.59 38.19 55.61 3 0 13.84-999 ?-999 ?-999 ? OXT ACT A 303 mALA^B 38 5.80 35.65 53.47 6.68 35.59 53.93 5.48 33.22 53.45 6.43 33.13 54.24 5.14 34.55 52.80 5.58 34.51 51.35 2 0 10.66-999 ?-999 ?-999 ? OXT ACT A 303 mARG.B 39 4.69 32.20 53.16 3.90 32.41 52.58 4.63 29.82 52.67 3.95 30.09 51.68 4.99 30.88 53.69 4.32 30.64 55.04 2 0 10.16-999 ?-999 ?-999 ? OXT ACT A 303 mGLY.B 40 5.16 28.62 52.87 5.73 28.52 53.68 4.63 26.28 52.67 4.28 26.32 53.85 4.87 27.57 51.92-999.99-999.99-999.99 1 0 8.14-999 ?-999 ?-999 ? CH3 ACT A 303 mGLU.B 41 4.81 25.16 51.98 5.08 25.29 51.03 5.31 23.84 53.96 6.54 23.92 54.04 4.61 23.85 52.60 5.18 22.75 51.71 2 0 9.37-999 ?-999 ?-999 ? CH3 ACT A 303 mGLY.B 42 4.53 23.75 55.04 3.55 23.70 54.85 5.62 25.10 56.80 6.84 25.32 56.88 5.11 23.74 56.37-999.99-999.99-999.99 1 0 12.96-999 ?-999 ?-999 ? CH3 ACT A 303 mASP.B 50 2.98 33.02 62.33 2.40 33.59 62.91 4.51 32.99 60.40 5.37 32.48 59.69 3.82 32.18 61.49 2.98 31.06 60.86 2 0 18.07-999 ?-999 ?-999 ? OXT ACT A 303 mTRP.B 51 4.14 34.26 60.27 3.45 34.58 60.92 6.20 35.48 59.43 6.82 36.03 58.52 4.73 35.09 59.22 3.88 36.34 59.01 3 0 16.66-999 ?-999 ?-999 ? OXT ACT A 303 mGLU.B 52 6.75 35.19 60.60 6.13 34.76 61.26 8.98 34.23 60.76 8.52 33.16 61.16 8.16 35.51 60.88 8.33 36.08 62.29 2 0 18.73-999 ?-999 ?-999 ? OXT ACT A 303 mGLY.B 53 10.19 34.32 60.22 10.46 35.23 59.90 10.61 32.18 59.00 10.98 31.01 58.99 11.00 33.13 60.11-999.99-999.99-999.99 1 0 18.15-999 ?-999 ?-999 ? OXT ACT A 303 mGLN.B 54 9.84 32.68 58.05 9.58 33.64 58.16 10.09 32.37 55.66 11.32 32.49 55.59 9.43 31.85 56.94 7.91 31.88 56.80 2 0 14.43-999 ?-999 ?-999 ? OXT ACT A 303 mASN^B 55 9.27 32.69 54.67 8.30 32.56 54.87 9.39 34.64 53.17 8.68 35.25 53.96 9.77 33.18 53.39 9.14 32.38 52.24 2 0 11.82-999 ?-999 ?-999 ? OXT ACT A 303 mILE^B 56 9.87 35.19 52.06 10.49 34.60 51.54 9.19 36.47 50.19 9.69 35.58 49.49 9.50 36.54 51.67 10.63 37.58 51.86 3 0 12.08-999 ?-999 ?-999 ? OXT ACT A 303 mARG^B 57 8.35 37.38 49.72 7.94 37.97 50.42 8.66 38.83 48.01 8.20 39.83 48.55 8.06 37.45 48.30 6.55 37.45 48.02 2 0 10.28-999 ?-999 ?-999 ? OXT ACT A 303 mLEU^B 58 9.72 38.86 47.20 10.00 37.96 46.87 9.98 40.46 45.43 10.09 39.64 44.54 10.40 40.10 46.85 11.92 39.88 46.89 3 0 8.12-999 ?-999 ?-999 ? O ACT B 304 mGLU^B 59 9.52 41.69 45.23 9.48 42.26 46.04 9.81 43.38 43.51 9.97 44.29 44.32 9.10 42.12 43.90 7.61 42.42 43.89 2 0 -5.09-999 ?-999 ?-999 ? O ACT B 304s mTHR^B 60 10.20 43.46 42.24 10.01 42.66 41.67 10.48 45.00 40.36 10.32 44.12 39.51 10.88 44.65 41.79 12.42 44.49 41.94 2 0 -3.58-999 ?-999 ?-999 ? OXT ACT B 304s mILE^B 61 10.27 46.28 40.10 10.38 46.88 40.89 11.16 47.17 38.02 11.86 48.08 38.46 9.90 46.74 38.76 8.92 47.92 38.85 3 0 -3.78-999 ?-999 ?-999 ? OXT ACT B 304s mVAL^B 62 11.43 46.53 36.89 10.75 45.84 36.63 12.34 46.75 34.62 11.23 46.39 34.21 12.64 46.80 36.11 13.73 45.74 36.41 3 0 6.99-999 ?-999 ?-999 ? OXT ACT B 304 mSER~B 63 13.34 47.12 33.83 14.16 47.41 34.33 13.44 45.65 31.90 13.87 44.81 32.69 13.26 47.11 32.36 14.38 47.95 31.76 2 0 10.61-999 ?-999 ?-999 ? CL CL B 202 mGLU~B 64 13.11 45.38 30.64 12.78 46.18 30.13 14.60 43.42 30.22 14.75 42.25 30.58 13.23 44.03 30.06 12.92 44.06 28.55 2 0 8.21-999 ?-999 ?-999 ? CL CL B 202 mGLU~B 65 15.62 44.21 29.91 15.35 45.13 29.62 17.44 43.45 31.44 18.07 42.42 31.69 17.00 43.77 30.00 17.91 44.85 29.39 2 0 11.28-999 ?-999 ?-999 ? O ACT A 302 mVAL~B 66 17.12 44.34 32.37 16.64 45.14 32.03 16.73 42.89 34.30 17.29 42.12 35.09 17.47 44.11 33.76 17.13 45.34 34.62 3 0 12.22-999 ?-999 ?-999 ? OXT ACT B 304 mALA~B 67 15.49 42.68 33.85 15.16 43.36 33.19 15.47 40.24 34.01 15.63 39.39 34.89 14.73 41.53 34.32 13.32 41.50 33.68 2 0 9.66-999 ?-999 ?-999 ? CL CL B 202 mLEU~B 68 15.92 40.08 32.77 15.76 40.85 32.15 17.97 38.72 33.07 18.44 37.62 33.29 16.60 38.85 32.39 16.73 38.73 30.86 3 0 7.95-999 ?-999 ?-999 ? O ACT A 302 mARG~B 69 18.59 39.85 33.39 18.11 40.68 33.12 19.67 39.25 35.45 20.43 38.40 35.92 19.88 39.83 34.07 20.45 41.24 34.22 2 0 10.62-999 ?-999 ?-999 ? O ACT A 302 mILE~B 70 18.61 39.71 36.10 18.07 40.39 35.60 17.92 37.74 37.40 18.40 36.95 38.20 18.28 39.22 37.42 17.09 40.01 38.02 3 0 12.31-999 ?-999 ?-999 ? O ACT A 302 mLEU~B 71 17.05 37.36 36.47 16.74 38.07 35.84 17.79 35.04 36.13 17.89 33.96 36.72 16.62 35.97 36.41 15.52 35.79 35.35 3 0 9.79-999 ?-999 ?-999 ? O ACT A 302 mGLN~B 72 18.66 35.45 35.21 18.46 36.33 34.79 20.75 34.48 36.11 21.27 33.40 36.38 19.83 34.62 34.89 20.59 35.24 33.73 2 0 8.92-999 ?-999 ?-999 ? O ACT A 302 mARG~B 73 20.96 35.58 36.83 20.50 36.39 36.48 21.18 34.61 39.08 21.89 33.81 39.69 21.80 35.56 38.03 21.93 36.99 38.58 2 0 12.74-999 ?-999 ?-999 ? O ACT A 302 mLEU~B 74 19.86 34.68 39.28 19.39 35.38 38.74 19.35 32.31 39.80 19.65 31.42 40.62 19.21 33.77 40.24 17.71 34.11 40.40 3 0 13.57-999 ?-999 ?-999 ? O ACT A 302 mGLN~B 75 19.11 32.03 38.52 18.86 32.82 37.96 20.64 30.09 38.22 20.83 28.91 38.57 19.22 30.66 38.02 18.90 30.60 36.52 2 0 11.43-999 ?-999 ?-999 ? OXT ACT A 302 mGLU~B 76 21.61 30.94 37.96 21.30 31.84 37.69 23.55 30.45 39.48 24.15 29.44 39.83 23.02 30.57 38.06 23.86 31.60 37.30 2 0 13.24-999 ?-999 ?-999 ? OXT ACT A 302 mGLU~B 77 23.32 31.48 40.29 22.76 32.20 39.89 22.98 31.08 42.82 23.51 30.66 43.84 23.84 31.53 41.65 24.32 32.96 41.96 2 0 16.68-999 ?-999 ?-999 ? O ACT A 302 mTYR~B 78 21.66 31.15 42.69 21.34 31.46 41.79 20.00 29.51 43.66 19.91 28.73 44.60 20.79 30.79 43.80 19.83 31.94 44.10 3 0 15.61-999 ?-999 ?-999 ? CH3 ACT A 303 mPHE.B 79 19.44 29.30 42.47 19.60 30.01 41.79 19.33 26.77 42.56 18.70 25.86 43.08 18.66 28.11 42.24 18.17 28.09 40.78 3 0 13.16-999 ?-999 ?-999 ? CH3 ACT A 303 mPRO.B 80 20.63 26.62 42.27 21.13 27.38 41.86 21.28 25.00 44.10 21.13 23.85 44.51 21.18 25.30 42.60 22.56 25.31 41.92 3 0 15.69-999 ?-999 ?-999 ? CH3 ACT A 303 mHIS.B 81 21.50 26.03 44.91 21.52 26.91 44.44 20.55 26.14 47.30 20.63 25.78 48.48 21.70 25.85 46.34 22.90 26.68 46.76 3 0 16.29-999 ?-999 ?-999 ? CH3 ACT A 303 mTYR.B 82 19.50 26.80 46.81 19.56 27.02 45.84 17.01 26.88 47.00 16.94 26.67 45.79 18.36 27.16 47.65 18.45 28.64 47.99 3 0 13.28-999 ?-999 ?-999 ? CH3 ACT A 303 mALA.B 83 15.96 26.87 47.81 16.17 27.01 48.78 14.19 28.10 46.92 13.93 28.93 47.78 14.60 26.67 47.30 13.69 26.13 48.40 2 0 9.62-999 ?-999 ?-999 ? CH3 ACT A 303 mVAL.B 84 14.15 28.37 45.62 14.38 27.60 45.03 12.77 29.61 44.04 12.78 28.66 43.26 13.81 29.71 45.14 15.05 30.41 44.51 3 0 8.70-999 ?-999 ?-999 ? CH3 ACT A 303 mILE^B 85 11.89 30.59 43.97 11.96 31.27 44.70 11.14 31.99 42.27 11.32 32.97 42.98 10.89 30.64 42.91 9.47 30.63 43.46 3 0 -6.45-999 ?-999 ?-999 ? CH3 ACT A 303s mALA^B 86 11.18 32.05 40.95 11.04 31.18 40.46 10.65 33.39 39.00 10.69 32.46 38.20 11.40 33.33 40.30 12.89 33.56 40.06 2 0 8.90-999 ?-999 ?-999 ? OXT ACT A 303 mTYR^B 87 9.94 34.49 38.79 9.98 35.19 39.51 9.02 36.10 37.22 9.33 36.99 38.03 9.19 34.63 37.57 7.83 33.91 37.68 3 0 9.49-999 ?-999 ?-999 ? CL CL B 202 mVAL^B 88 8.52 36.35 36.02 8.26 35.54 35.49 7.06 37.96 34.88 6.55 37.07 34.18 8.39 37.72 35.57 9.59 38.09 34.63 3 0 6.29-999 ?-999 ?-999 ? CL CL B 202 mGLU^B 89 6.49 39.14 35.09 7.02 39.75 35.68 5.32 40.84 33.79 6.22 41.64 34.09 5.19 39.51 34.51 4.14 39.69 35.62 2 0 4.89-999 ?-999 ?-999 ? CL CL B 202 mASN^B 90 4.41 41.08 32.86 3.76 40.33 32.72 3.48 43.33 32.87 2.38 42.97 33.30 4.38 42.34 32.11 3.80 42.08 30.71 2 0 -4.32-999 ?-999 ?-999 ? CL CL B 202s mVAL^B 91 3.95 44.56 33.05 4.86 44.73 32.68 3.31 46.94 33.11 4.29 47.21 32.45 3.16 45.57 33.75 3.57 45.72 35.25 3 0 6.65-999 ?-999 ?-999 ? CL CL C 203 mTRP^B 92 2.32 47.80 33.32 1.54 47.43 33.83 2.39 49.98 34.13 1.51 49.83 34.97 2.38 49.18 32.84 1.18 49.50 31.96 3 0 -6.66-999 ?-999 ?-999 ? CL CL C 203s mVAL^B 93 3.41 50.83 34.26 3.97 50.90 33.44 3.53 53.09 35.42 4.03 53.71 34.47 3.65 51.57 35.50 5.08 51.20 35.98 3 0 9.78-999 ?-999 ?-999 ? OXT ACT B 304 mVAL^B 94 2.88 53.69 36.41 2.51 53.06 37.09 4.10 55.76 36.74 4.78 55.35 37.69 2.72 55.15 36.45 1.72 55.58 37.55 3 0 11.59-999 ?-999 ?-999 ? OXT ACT B 304 mARG.B 95 4.51 56.72 35.91 3.85 56.94 35.19 6.92 56.36 36.12 7.94 56.55 36.79 5.81 57.39 36.06 5.86 58.26 37.33 2 0 11.96-999 ?-999 ?-999 ? OXT ACT B 304 mGLY~B 96 6.73 55.26 35.40 5.88 55.23 34.87 9.08 54.56 34.87 10.03 53.82 35.10 7.72 54.21 35.43-999.99-999.99-999.99 1 0 9.51-999 ?-999 ?-999 ? OXT ACT B 304 mGLU~B 97 9.18 55.66 34.12 8.33 56.16 34.00 11.59 55.98 34.55 12.72 55.59 34.23 10.47 56.06 33.54 10.39 57.50 33.00 2 0 11.98-999 ?-999 ?-999 ? OXT ACT B 304 mLYS~B 98 11.27 56.32 35.79 10.32 56.60 35.90 12.89 54.92 37.15 14.04 54.85 37.57 12.25 56.30 36.89 11.58 56.79 38.18 2 0 10.28-999 ?-999 ?-999 ? OXT ACT B 304 mTYR~B 99 12.16 53.83 36.88 11.25 54.00 36.51 13.65 51.98 36.08 14.30 50.96 36.27 12.71 52.50 37.15 11.57 51.49 37.34 3 0 7.52-999 ?-999 ?-999 ? OXT ACT B 304 mVAL~B 100 13.69 52.68 34.96 13.10 53.49 34.93 16.00 52.62 34.17 16.84 51.70 34.13 14.55 52.27 33.86 14.13 52.95 32.55 3 0 10.69-999 ?-999 ?-999 ? OXT ACT B 304 mMETC 1 -17.11 27.33 32.60 -17.83 26.73 32.25 -16.39 29.69 32.94 -16.38 30.17 31.83 -16.03 28.22 33.13 -14.72 27.95 32.40 2 0 -14.32-999 ?-999 ?-999 ? CL CL A 201s mASP.C 2 -16.70 30.40 34.01 -16.68 29.89 34.87 -15.79 32.66 34.17 -15.54 33.05 35.31 -17.05 31.82 33.90 -18.15 32.16 34.90 2 0 14.28-999 ?-999 ?-999 ? CL CL A 201 mLEU^C 3 -15.03 32.95 33.12 -15.40 32.59 32.26 -13.77 34.92 32.30 -13.96 34.77 31.10 -13.77 33.71 33.20 -12.60 32.82 32.76 3 0 -10.71-999 ?-999 ?-999 ? CL CL A 201s mVAL^C 4 -13.55 36.11 32.85 -13.40 36.11 33.83 -12.28 38.15 32.24 -11.70 38.14 33.33 -13.53 37.30 32.02 -14.79 38.18 32.26 3 0 10.60-999 ?-999 ?-999 ? CL CL A 201 mPRO^C 5 -11.84 38.87 31.19 -12.38 38.77 30.36 -10.97 41.04 32.00 -11.98 41.69 31.72 -10.65 39.73 31.29 -10.24 39.93 29.83 3 0 8.95-999 ?-999 ?-999 ? CL CL A 201 mLEU^C 6 -10.09 41.41 32.94 -9.33 40.77 33.05 -8.81 43.10 33.97 -7.86 42.53 33.43 -10.22 42.63 33.72 -10.94 42.33 35.04 3 0 8.65-999 ?-999 ?-999 ? CL CL C 203 mLYS^C 7 -8.67 44.17 34.75 -9.53 44.56 35.09 -7.19 44.62 36.58 -8.16 44.77 37.34 -7.36 44.70 35.08 -7.22 46.17 34.64 2 0 -6.53-999 ?-999 ?-999 ? CL CL C 203s mLEU^C 8 -5.96 44.38 37.00 -5.30 44.24 36.26 -4.73 45.57 38.65 -3.64 45.67 38.08 -5.61 44.34 38.42 -4.83 43.06 38.74 3 0 7.90-999 ?-999 ?-999 ? OXT ACT C 301 mVAL^C 9 -5.20 46.52 39.45 -6.12 46.35 39.83 -3.80 47.52 41.11 -4.49 47.17 42.07 -4.42 47.71 39.74 -5.30 48.96 39.74 3 0 9.00-999 ?-999 ?-999 ? CH3 ACT C 301 mTHR^C 10 -2.50 47.76 41.19 -2.09 48.05 40.32 -1.17 48.97 42.83 -0.58 49.67 42.00 -1.75 47.62 42.43 -0.58 46.62 42.24 2 0 9.75-999 ?-999 ?-999 ? O ACT B 304 mILE^C 11 -1.33 49.33 44.10 -1.83 48.66 44.65 -0.03 50.27 45.90 -0.55 49.59 46.79 -0.80 50.58 44.62 -1.94 51.56 45.01 3 0 9.49-999 ?-999 ?-999 ? O ACT B 304 mVAL^C 12 1.21 50.73 45.98 1.53 51.21 45.17 2.21 51.91 47.77 2.64 52.81 47.05 1.99 50.51 47.19 3.37 49.86 46.86 3 0 7.82-999 ?-999 ?-999 ? O ACT B 304 mALA^C 13 1.91 52.10 49.05 1.55 51.29 49.52 2.17 53.27 51.20 1.98 52.19 51.77 2.10 53.41 49.69 0.93 54.36 49.32 2 0 9.95-999 ?-999 ?-999 ? CH3 ACT B 304 mGLU^C 14 2.45 54.39 51.86 2.60 55.18 51.26 1.19 53.92 53.88 0.12 54.24 53.37 2.52 54.46 53.32 2.72 55.92 53.72 2 0 12.44-999 ?-999 ?-999 ? CH3 ACT B 304 mSER.C 15 1.23 53.14 54.97 2.14 52.98 55.36 -1.06 53.63 55.91 -2.26 53.35 55.84 -0.02 52.59 55.50 0.27 51.66 56.68 2 0 14.89-999 ?-999 ?-999 ? CH3 ACT B 304 mLEU.C 16 -0.63 54.81 56.35 0.37 54.92 56.37 -2.39 56.32 55.57 -3.41 56.98 55.74 -1.59 55.83 56.76 -0.87 57.01 57.44 3 0 17.80-999 ?-999 ?-999 ? CH3 ACT B 304 mLEU~C 17 -1.96 55.99 54.35 -1.11 55.46 54.33 -3.84 55.46 52.85 -4.63 55.72 51.95 -2.71 56.41 53.17 -1.80 56.52 51.96 3 0 16.60-999 ?-999 ?-999 ? CH3 ACT B 304 mGLU~C 18 -3.92 54.35 53.58 -3.24 54.26 54.30 -6.36 53.93 53.19 -7.09 53.65 52.24 -4.96 53.38 53.30 -4.96 52.27 54.35 2 0 14.51-999 ?-999 ?-999 ? OXT ACT C 301 mLYS~C 19 -6.76 54.70 54.19 -6.07 54.86 54.90 -8.46 56.05 52.96 -9.50 55.82 52.34 -8.10 55.24 54.21 -8.27 56.12 55.45 2 0 15.74-999 ?-999 ?-999 ? OXT ACT C 301 mARG~C 20 -7.59 56.99 52.60 -6.80 57.06 53.20 -7.82 57.05 50.13 -8.67 57.30 49.27 -7.80 57.84 51.44 -6.71 58.90 51.37 2 0 16.45-999 ?-999 ?-999 ? CH3 ACT C 301 mLEU~C 21 -6.89 56.12 49.98 -6.27 56.02 50.77 -8.02 54.43 48.55 -8.51 54.29 47.42 -6.81 55.31 48.75 -5.55 54.45 48.75 3 0 13.42-999 ?-999 ?-999 ? CH3 ACT C 301 mVAL~C 22 -8.50 53.82 49.63 -7.99 53.99 50.47 -10.87 53.82 49.10 -11.65 53.40 48.23 -9.68 52.97 49.56 -10.00 52.32 50.93 3 0 11.03-999 ?-999 ?-999 ? CH3 ACT C 301 mGLU~C 23 -11.02 55.01 49.68 -10.32 55.23 50.36 -12.00 56.36 47.87 -12.98 56.48 47.16 -12.13 55.89 49.32 -12.17 57.10 50.26 2 0 13.28-999 ?-999 ?-999 ? CH3 ACT C 301 mGLU~C 24 -10.77 56.59 47.44 -10.04 56.43 48.10 -10.91 55.95 45.06 -11.63 56.24 44.10 -10.53 57.04 46.08 -9.07 57.44 45.92 2 0 13.39-999 ?-999 ?-999 ? CH3 ACT C 301 mVAL~C 25 -10.48 54.70 45.26 -9.94 54.55 46.09 -12.31 53.38 44.24 -12.89 53.16 43.17 -10.82 53.67 44.28 -10.00 52.35 44.47 3 0 9.79-999 ?-999 ?-999 ? CH3 ACT C 301 mLYS~C 26 -12.97 53.43 45.40 -12.40 53.65 46.20 -15.15 54.29 44.70 -16.09 54.04 43.95 -14.41 53.18 45.44 -14.89 53.09 46.89 2 0 9.82-999 ?-999 ?-999 ? CH3 ACT C 301 mARG~C 27 -14.68 55.52 44.91 -13.90 55.55 45.53 -15.16 56.61 42.76 -16.10 56.91 42.04 -15.27 56.70 44.28 -14.53 57.96 44.78 2 0 13.27-999 ?-999 ?-999 ? CH3 ACT C 301 mLEU~C 28 -14.00 56.16 42.28 -13.33 55.91 42.98 -14.34 54.79 40.20 -14.09 54.56 39.02 -13.77 56.04 40.85 -12.28 56.16 40.57 3 0 12.56-999 ?-999 ?-999 ? CH3 ACT C 301 mGLY.C 29 -15.08 53.97 40.94 -15.19 54.24 41.90 -15.29 51.39 40.78 -15.95 50.44 40.40 -15.67 52.79 40.33-999.99-999.99-999.99 1 0 10.22-999 ?-999 ?-999 ? CH3 ACT C 301 mALA.C 30 -14.25 51.24 41.60 -13.79 52.09 41.87 -14.90 49.33 42.97 -15.39 50.02 43.86 -13.85 49.91 42.04 -12.50 49.96 42.74 2 0 6.52-999 ?-999 ?-999 ? CH3 ACT C 301 mLYS.C 31 -15.23 48.06 42.76 -14.74 47.62 42.02 -15.66 46.44 44.61 -16.34 45.50 45.01 -16.24 47.41 43.58 -17.23 46.67 42.67 2 0 5.73-999 ?-999 ?-999 ? CH3 ACT C 301 mGLY.C 32 -14.42 46.68 45.02 -13.99 47.47 44.59 -12.29 46.07 46.01 -11.77 46.77 45.15 -13.78 45.84 46.01-999.99-999.99-999.99 1 0 -3.77-999 ?-999 ?-999 ? CH3 ACT C 301s mTYR.C 33 -11.59 45.49 46.97 -12.13 44.96 47.63 -9.57 44.71 48.10 -10.31 44.08 48.86 -10.14 45.65 47.03 -9.76 47.09 47.38 3 0 -3.64-999 ?-999 ?-999 ? OXT ACT C 301s mTHR^C 34 -8.26 44.62 48.13 -7.77 45.14 47.43 -6.41 44.59 49.51 -5.90 45.40 48.73 -7.63 43.78 49.13 -7.15 42.41 48.57 2 0 5.06-999 ?-999 ?-999 ? OXT ACT C 301 mILE^C 35 -5.97 44.39 50.74 -6.51 43.74 51.28 -3.83 44.03 51.78 -4.26 43.06 52.42 -4.79 45.06 51.23 -5.19 46.09 52.34 3 0 8.62-999 ?-999 ?-999 ? OXT ACT C 301 mTHR^C 36 -2.55 44.19 51.50 -2.33 44.94 50.88 -0.38 44.11 52.57 -0.03 45.15 52.00 -1.57 43.28 52.09 -1.13 42.08 51.15 2 0 11.19-999 ?-999 ?-999 ? OXT ACT C 301 mPRO^C 37 0.20 43.69 53.70 -0.20 42.87 54.11 2.53 44.40 53.27 2.71 43.44 52.50 1.35 44.41 54.24 1.63 43.68 55.56 3 0 12.91-999 ?-999 ?-999 ? O ACT B 304 mALA^C 38 3.31 45.47 53.28 3.05 46.18 53.94 5.57 46.39 53.04 5.32 47.33 53.79 4.45 45.58 52.38 4.04 46.24 51.10 2 0 9.70-999 ?-999 ?-999 ? O ACT B 304 mARG.C 39 6.81 46.02 52.75 6.88 45.23 52.14 8.97 46.94 52.21 9.06 46.16 51.25 7.95 46.73 53.30 8.57 45.94 54.47 2 0 9.21-999 ?-999 ?-999 ? CH3 ACT B 304 mGLY.C 40 9.75 48.01 52.34 9.57 48.57 53.15 12.09 48.68 52.04 12.25 48.47 53.24 10.77 48.31 51.36-999.99-999.99-999.99 1 0 7.10-999 ?-999 ?-999 ? CH3 ACT B 304 mGLU.C 41 13.02 49.22 51.26 12.77 49.33 50.31 14.12 50.40 53.09 13.32 51.33 53.15 14.32 49.60 51.81 15.10 50.44 50.80 2 0 8.96-999 ?-999 ?-999 ? CH3 ACT B 304 mGLY.C 42 14.86 50.02 54.13 15.48 49.25 53.96 13.77 49.98 56.30 13.03 50.60 57.06 14.74 50.71 55.40-999.99-999.99-999.99 1 0 12.37-999 ?-999 ?-999 ? CH3 ACT B 304 mSER.C 43 13.78 48.65 56.21 14.43 48.29 55.55 13.58 46.50 57.36 14.37 45.97 56.57 12.90 47.82 57.02 11.59 47.56 56.28 2 0 13.14-999 ?-999 ?-999 ? CH3 ACT B 304 mGLU.C 52 1.84 51.47 60.26 1.13 51.64 59.58 3.96 52.31 61.27 4.04 53.15 62.18 2.87 51.21 61.27 3.57 49.86 61.00 2 0 18.14-999 ?-999 ?-999 ? CH3 ACT B 304 mGLY.C 53 4.78 52.22 60.21 4.50 51.46 59.63 6.47 52.23 58.66 7.65 52.23 58.24 5.95 53.06 59.85-999.99-999.99-999.99 1 0 16.29-999 ?-999 ?-999 ? CH3 ACT B 304 mGLN.C 54 5.45 51.51 58.17 4.62 51.74 58.68 4.41 50.89 55.97 3.64 51.85 56.08 5.40 50.53 57.08 4.94 49.21 57.69 2 0 13.31-999 ?-999 ?-999 ? CH3 ACT B 304 mASN^C 55 4.39 50.07 54.93 5.03 49.30 55.00 2.40 49.27 53.66 2.32 48.30 54.41 3.51 50.29 53.79 4.32 50.30 52.50 2 0 11.06-999 ?-999 ?-999 ? CH3 ACT B 304 mILE^C 56 1.53 49.51 52.69 1.68 50.37 52.20 0.42 48.49 50.89 0.88 49.39 50.17 0.46 48.59 52.40 -0.91 49.10 52.86 3 0 11.76-999 ?-999 ?-999 ? O ACT B 304 mARG^C 57 -0.08 47.36 50.41 -0.34 46.68 51.09 -1.73 47.01 48.78 -2.35 46.10 49.33 -0.22 47.16 48.99 0.51 45.90 48.53 2 0 9.86-999 ?-999 ?-999 ? O ACT B 304 mLEU^C 58 -2.32 47.93 48.02 -1.70 48.65 47.69 -3.91 47.32 46.30 -3.24 47.78 45.35 -3.74 47.87 47.72 -4.38 49.26 47.84 3 0 8.60-999 ?-999 ?-999 ? OXT ACT C 301 mGLU^C 59 -4.79 46.34 46.16 -5.24 46.08 47.01 -6.55 45.76 44.61 -7.37 45.53 45.50 -5.06 45.70 44.89 -4.59 44.23 44.91 2 0 5.76-999 ?-999 ?-999 ? OXT ACT C 301 mTHR^C 60 -6.90 46.09 43.39 -6.16 46.30 42.75 -8.51 45.65 41.62 -7.77 46.02 40.72 -8.30 46.13 43.05 -8.88 47.57 43.29 2 0 4.04-999 ?-999 ?-999 ? CH3 ACT C 301 mILE^C 61 -9.49 44.78 41.43 -9.99 44.54 42.26 -10.90 45.16 39.51 -11.98 45.28 40.08 -9.82 44.24 40.10 -10.37 42.81 40.26 3 0 -3.90-999 ?-999 ?-999 ? CH3 ACT C 301s mVAL^C 62 -10.61 45.80 38.38 -9.72 45.56 38.00 -11.56 46.64 36.25 -10.75 45.92 35.69 -11.54 46.76 37.77 -11.11 48.20 38.14 3 0 6.40-999 ?-999 ?-999 ? CH3 ACT C 301 mSER~C 63 -12.49 47.35 35.60 -13.11 47.87 36.19 -11.40 48.13 33.62 -10.74 48.82 34.40 -12.58 47.33 34.13 -13.90 47.99 33.64 2 0 10.03-999 ?-999 ?-999 ? CH3 ACT C 301 mGLU~C 64 -11.08 48.05 32.32 -11.68 47.48 31.77 -10.12 50.29 31.89 -9.15 51.03 32.09 -9.93 48.78 31.81 -9.57 48.33 30.37 2 0 8.05-999 ?-999 ?-999 ? CL CL C 203 mGLU~C 65 -11.36 50.76 31.78 -12.06 50.06 31.64 -11.45 52.70 33.31 -10.86 53.76 33.55 -11.62 52.21 31.87 -13.03 52.55 31.37 2 0 11.25-999 ?-999 ?-999 ? CL CL C 203 mVAL~C 66 -11.98 51.95 34.26 -12.47 51.14 33.94 -10.38 52.29 36.08 -9.93 53.13 36.86 -11.84 52.33 35.67 -12.66 51.41 36.59 3 0 11.49-999 ?-999 ?-999 ? CH3 ACT C 301 mALA~C 67 -9.62 51.33 35.56 -10.08 50.71 34.92 -7.46 52.54 35.57 -6.70 53.08 36.39 -8.20 51.25 35.92 -7.51 50.04 35.22 2 0 9.59-999 ?-999 ?-999 ? CL CL C 203 mLEU~C 68 -7.68 53.04 34.36 -8.33 52.52 33.81 -7.51 55.47 34.69 -6.75 56.40 34.96 -7.03 54.25 33.90 -7.27 54.44 32.40 3 0 10.32-999 ?-999 ?-999 ? CL CL C 203 mARG~C 69 -8.76 55.44 35.09 -9.28 54.64 34.80 -8.55 56.56 37.20 -8.09 57.62 37.66 -9.30 56.54 35.87 -10.78 56.29 36.11 2 0 13.92-999 ?-999 ?-999 ? CL CL C 203 mILE~C 70 -8.41 55.39 37.82 -8.83 54.61 37.34 -6.24 55.72 38.97 -5.76 56.51 39.78 -7.70 55.28 39.08 -7.73 53.84 39.63 3 0 12.80-999 ?-999 ?-999 ? CH3 ACT C 301 mLEU~C 71 -5.54 55.23 37.95 -6.05 54.63 37.34 -3.91 57.04 37.50 -2.90 57.63 37.93 -4.14 55.56 37.79 -3.53 54.72 36.68 3 0 12.47-999 ?-999 ?-999 ? CL CL C 203 mGLN~C 72 -4.82 57.63 36.74 -5.56 57.02 36.44 -4.83 59.83 37.69 -4.01 60.71 37.94 -4.75 59.04 36.39 -5.94 59.42 35.49 2 0 14.88-999 ?-999 ?-999 ? CL CL C 203 mARG~C 73 -5.84 59.52 38.50 -6.43 58.78 38.18 -4.79 60.10 40.67 -4.43 61.07 41.35 -6.02 60.22 39.76 -7.23 59.68 40.50 2 0 17.62-999 ?-999 ?-999 ? CH3 ACT C 301 mLEU~C 74 -4.17 58.92 40.72 -4.57 58.21 40.14 -1.87 59.65 41.11 -1.22 60.30 41.93 -3.00 58.73 41.56 -2.51 57.28 41.48 3 0 15.97-999 ?-999 ?-999 ? CH3 ACT B 304 mGLN~C 75 -1.64 59.68 39.80 -2.25 59.10 39.26 -0.78 62.00 39.57 0.16 62.69 39.95 -0.59 60.51 39.23 -0.56 60.32 37.71 2 0 16.08-999 ?-999 ?-999 ? CH3 ACT B 304 mGLU~C 76 -2.02 62.47 39.44 -2.68 61.78 39.14 -2.33 64.27 41.17 -1.58 65.17 41.54 -2.37 63.87 39.70 -3.78 64.16 39.18 2 0 19.53-999 ?-999 ?-999 ? CH3 ACT B 304 mGLU~C 77 -3.15 63.61 41.98 -3.67 62.90 41.51 -2.30 63.31 44.40 -2.00 63.95 45.42 -3.30 63.89 43.40 -4.69 63.47 43.87 2 0 19.58-999 ?-999 ?-999 ? CH3 ACT B 304 mTYR~C 78 -1.78 62.11 44.15 -2.06 61.70 43.28 0.60 61.43 44.79 1.43 61.71 45.66 -0.88 61.49 45.10 -1.38 60.08 45.42 3 0 16.17-999 ?-999 ?-999 ? CH3 ACT B 304 mPHE.C 79 0.95 61.08 43.56 0.18 60.89 42.94 3.18 62.23 43.46 4.35 62.14 43.81 2.35 60.99 43.19 2.50 60.61 41.71 3 0 13.97-999 ?-999 ?-999 ? CH3 ACT B 304 mPRO.C 80 2.59 63.43 43.30 1.63 63.43 43.02 3.73 64.85 45.03 4.73 65.49 45.35 3.39 64.62 43.56 2.53 65.75 42.99 3 0 16.79-999 ?-999 ?-999 ? CH3 ACT B 304 mHIS.C 81 2.91 64.32 45.93 2.17 63.77 45.55 3.57 63.37 48.23 4.07 63.58 49.33 3.12 64.55 47.36 1.84 65.13 47.98 3 0 17.05-999 ?-999 ?-999 ? CH3 ACT B 304 mTYR.C 82 3.38 62.14 47.74 2.98 62.12 46.83 4.58 59.98 47.72 4.62 60.05 46.49 3.73 60.96 48.52 2.45 60.24 48.97 3 0 13.86-999 ?-999 ?-999 ? CH3 ACT B 304 mALA.C 83 5.26 59.06 48.41 5.16 59.13 49.40 5.12 56.94 47.40 4.73 56.15 48.28 6.08 58.06 47.73 7.18 57.55 48.64 2 0 10.23-999 ?-999 ?-999 ? CH3 ACT B 304 mVAL.C 84 4.70 56.86 46.15 5.07 57.54 45.52 4.19 55.07 44.55 4.91 55.61 43.71 3.76 55.82 45.80 2.34 56.43 45.67 3 0 8.93-999 ?-999 ?-999 ? CH3 ACT B 304 mILE^C 85 3.80 53.80 44.47 3.28 53.50 45.27 2.71 52.51 42.83 1.86 52.13 43.64 4.09 52.94 43.32 4.87 51.67 43.74 3 0 -6.65-999 ?-999 ?-999 ? CH3 ACT B 304s mALA^C 86 2.46 52.58 41.53 3.21 52.93 40.96 1.31 51.54 39.65 2.05 52.06 38.81 1.15 52.16 41.02 0.19 53.34 40.95 2 0 8.84-999 ?-999 ?-999 ? O ACT B 304 mTYR^C 87 0.64 50.42 39.41 0.08 50.08 40.17 -0.47 48.87 37.86 -1.32 48.68 38.75 0.74 49.76 38.13 2.08 48.97 38.03 3 0 9.32-999 ?-999 ?-999 ? CL CL C 203 mVAL^C 88 -0.57 48.39 36.62 0.20 48.63 36.04 -1.20 46.32 35.51 -0.17 46.35 34.83 -1.70 47.58 36.18 -2.52 48.24 35.04 3 0 6.05-999 ?-999 ?-999 ? CL CL C 203 mGLU^C 89 -1.96 45.24 35.65 -2.77 45.39 36.21 -2.93 43.46 34.42 -4.03 43.80 34.87 -1.63 43.96 35.03 -1.22 42.92 36.09 2 0 4.82-999 ?-999 ?-999 ? CL CL C 203 mASN^C 90 -2.80 42.62 33.40 -1.85 42.44 33.14 -4.31 40.74 33.48 -3.43 39.93 33.76 -3.95 42.03 32.74 -3.57 41.72 31.30 2 0 -4.27-999 ?-999 ?-999 ? CL CL C 203s mVAL^C 91 -5.58 40.53 33.82 -6.22 41.26 33.58 -7.26 38.72 33.98 -8.08 39.44 33.42 -5.96 39.29 34.50 -6.11 39.47 36.04 3 0 6.66-999 ?-999 ?-999 ? CL CL A 201 mTRP^C 92 -7.46 37.41 34.15 -6.70 36.91 34.56 -9.29 36.34 35.10 -8.61 35.63 35.85 -8.74 36.81 33.76 -8.55 35.68 32.75 3 0 -6.60-999 ?-999 ?-999 ? CL CL A 201s mVAL^C 93 -10.52 36.75 35.39 -10.98 37.20 34.63 -12.36 35.72 36.75 -13.26 35.93 35.92 -11.11 36.54 36.71 -11.44 37.93 37.26 3 0 10.02-999 ?-999 ?-999 ? CL CL A 201 mVAL^C 94 -12.45 34.81 37.72 -11.65 34.79 38.32 -14.81 34.80 38.34 -14.70 35.55 39.32 -13.62 33.94 37.87 -13.35 32.82 38.90 3 0 11.39-999 ?-999 ?-999 ? O ACT C 301 mARG.C 95 -15.94 34.69 37.64 -15.89 34.03 36.89 -16.77 36.92 38.04 -17.28 37.67 38.88 -17.15 35.45 37.97 -17.71 35.03 39.35 2 0 11.31-999 ?-999 ?-999 ? O ACT C 301 mGLY~C 96 -15.88 37.34 37.14 -15.56 36.64 36.49 -16.48 39.74 36.78 -16.29 40.93 37.04 -15.42 38.71 37.14-999.99-999.99-999.99 1 0 9.07-999 ?-999 ?-999 ? CH3 ACT C 301 mGLU~C 97 -17.59 39.31 36.19 -17.64 38.33 36.05 -19.02 41.17 36.96 -19.36 42.33 36.75 -18.63 40.26 35.80 -19.88 39.53 35.31 2 0 11.03-999 ?-999 ?-999 ? CH3 ACT C 301 mLYS~C 98 -18.94 40.65 38.17 -18.62 39.71 38.21 -18.40 42.65 39.64 -18.76 43.49 40.44 -19.31 41.45 39.34 -19.36 40.57 40.57 2 0 9.07-999 ?-999 ?-999 ? CH3 ACT C 301 mTYR~C 99 -17.24 42.73 39.00 -17.07 42.00 38.34 -16.43 44.98 38.29 -15.74 45.99 38.40 -16.31 43.83 39.28 -14.88 43.32 39.29 3 0 -6.29-999 ?-999 ?-999 ? CH3 ACT C 301s mVAL~C 100 -17.31 44.80 37.31 -17.79 43.93 37.33 -18.84 46.49 36.65 -18.84 47.73 36.78 -17.51 45.83 36.32 -17.50 45.23 34.89 3 0 9.47-999 ?-999 ?-999 ? CH3 ACT C 301