HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-JUL-04 1WN9 COMPND THE HYPOTHETICAL PROTEIN (TT1805); COMPND 3 CHAIN: A; 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 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11 AUTHOR A.A.PIOSZAK,S.KISHISHITA,M.SHIROUZU,S.KURAMITSU,S.YOKOYAMA,RIKEN AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 1 8 HET MSE A 6 8 HET MSE A 99 8 HET MSE A 115 8 HET ACY A 200 4 HET ACY A 201 4 SITE 1 AC1 5 ALA A 9 PRO A 10 ARG A 11 VAL A 12 SITE 1 AC2 6 LEU A 21 LEU A 24 PRO A 96 GLY A 97 mMETA 1 14.11 42.08 -8.48 13.34 41.94 -9.11 15.09 41.53 -6.24 14.00 41.47 -5.66 15.26 42.29 -7.55 15.43 43.77 -7.23 2 0 21.88-999 ?-999 ?-999 ? O ACY A 200 mVAL^A 2 16.20 41.00 -5.75 17.02 41.17 -6.30 16.28 41.20 -3.32 16.79 42.31 -3.46 16.18 40.24 -4.51 17.37 39.25 -4.44 3 0 18.76-999 ?-999 ?-999 ? O ACY A 200 mARG^A 3 15.77 40.76 -2.17 15.36 39.86 -2.25 16.47 40.67 0.13 16.01 39.56 0.35 15.81 41.55 -0.93 14.38 41.88 -0.47 2 0 15.50-999 ?-999 ?-999 ? O ACY A 200 mVAL.A 4 17.54 41.14 0.75 17.82 42.05 0.45 18.47 41.27 2.97 18.42 42.50 2.86 18.23 40.36 1.79 19.58 39.78 1.31 3 0 12.17-999 ?-999 ?-999 ? O ACY A 200 mGLY.A 5 18.75 40.68 4.12 18.82 39.68 4.10 17.58 41.83 5.93 16.48 41.46 5.48 18.92 41.52 5.28-999.99-999.99-999.99 1 0 8.56-999 ?-999 ?-999 ? O ACY A 200 mMETA 6 17.67 42.57 7.02 18.60 42.87 7.25 16.67 44.26 8.46 17.78 44.65 8.85 16.51 42.90 7.81 16.33 41.83 8.91 2 0 7.90-999 ?-999 ?-999 ? O ACY A 200 mARG.A 7 15.54 44.94 8.63 14.72 44.49 8.30 16.23 46.19 10.66 16.04 45.25 11.42 15.55 46.25 9.27 14.11 46.77 9.39 2 0 8.89-999 ?-999 ?-999 ? O ACY A 200 mALA.A 8 17.04 47.21 10.95 17.13 47.87 10.21 18.60 46.16 12.65 18.89 45.99 13.85 17.72 47.33 12.24 16.68 47.61 13.35 2 0 6.78-999 ?-999 ?-999 ? CH3 ACY A 200 mALA~A 9 19.08 45.39 11.68 18.81 45.66 10.75 21.20 44.38 11.12 21.36 43.69 10.10 19.94 44.23 11.98 19.20 42.97 11.65 2 0 -3.51-999 ?-999 ?-999 ? O ACY A 200s mPRO~A 10 22.12 45.26 11.53 21.92 45.73 12.38 24.26 44.29 10.49 24.72 44.07 9.39 23.34 45.47 10.73 24.06 46.62 11.46 3 0 -4.04-999 ?-999 ?-999 ? OXT ACY A 200s mARG~A 11 24.56 43.53 11.53 24.12 43.77 12.39 24.94 41.33 10.46 25.63 40.89 9.55 25.50 42.44 11.35 25.92 41.90 12.71 2 0 -3.65-999 ?-999 ?-999 ? OXT ACY A 200s mVAL~A 12 23.71 40.93 10.71 23.26 41.41 11.47 22.92 40.34 8.47 23.11 39.58 7.52 23.09 39.87 9.92 21.73 39.49 10.52 3 0 -3.92-999 ?-999 ?-999 ? O ACY A 200s mSER~A 13 22.58 41.62 8.30 22.50 42.16 9.14 23.65 42.21 6.18 23.64 41.92 4.97 22.36 42.14 6.97 21.69 43.52 7.05 2 0 6.24-999 ?-999 ?-999 ? O ACY A 200 mLEU~A 14 24.76 42.58 6.83 24.62 42.84 7.79 26.41 41.18 5.69 26.90 41.01 4.61 26.05 42.61 6.15 27.15 43.13 7.10 3 0 8.08-999 ?-999 ?-999 ? O ACY A 200 mGLU~A 15 26.19 40.19 6.55 25.79 40.48 7.42 25.65 38.35 5.04 26.14 37.68 4.13 26.51 38.80 6.22 26.26 37.90 7.45 2 0 8.75-999 ?-999 ?-999 ? O ACY A 200 mALA~A 16 24.38 38.74 5.05 24.11 39.30 5.84 23.92 39.02 2.64 23.86 38.41 1.57 23.49 38.36 3.95 22.06 38.71 4.30 2 0 9.97-999 ?-999 ?-999 ? O ACY A 200 mLEU~A 17 24.36 40.28 2.73 24.33 40.69 3.64 26.06 40.25 0.98 26.13 39.99 -0.22 24.83 40.96 1.54 25.17 42.42 1.90 3 0 11.99-999 ?-999 ?-999 ? O ACY A 200 mLYS~A 18 27.01 39.92 1.86 26.80 40.16 2.80 27.89 37.93 0.75 28.50 37.57 -0.26 28.24 39.25 1.42 29.15 39.00 2.62 2 0 13.49-999 ?-999 ?-999 ? O ACY A 200 mALA~A 19 26.93 37.21 1.31 26.53 37.61 2.13 25.92 36.06 -0.68 26.25 35.26 -1.56 26.53 35.93 0.71 25.54 35.23 1.61 2 0 14.47-999 ?-999 ?-999 ? O ACY A 200 mALA~A 20 25.08 37.06 -0.88 24.92 37.63 -0.07 25.45 37.81 -3.20 25.41 37.43 -4.36 24.45 37.28 -2.19 23.27 38.28 -2.07 2 0 16.20-999 ?-999 ?-999 ? O ACY A 200 mLEU~A 21 26.33 38.69 -2.75 26.25 38.90 -1.77 28.43 38.34 -4.10 28.78 38.30 -5.30 27.34 39.29 -3.63 27.99 40.48 -2.91 3 0 -17.78-999 ?-999 ?-999 ? O ACY A 200s mGLY~A 22 28.94 37.54 -3.17 28.53 37.60 -2.26 31.20 37.43 -4.05 31.55 38.49 -3.54 30.02 36.65 -3.51-999.99-999.99-999.99 1 0 19.17-999 ?-999 ?-999 ? O ACY A 200 mGLY.A 23 31.77 36.91 -5.13 31.36 36.06 -5.45 32.57 38.42 -6.96 33.46 38.81 -7.72 32.92 37.54 -5.77-999.99-999.99-999.99 1 0 22.21-999 ?-999 ?-999 ? O ACY A 200 mLEU.A 24 31.30 38.77 -7.11 30.68 38.43 -6.40 31.62 40.90 -8.33 31.81 41.60 -7.33 30.86 39.59 -8.23 29.35 39.89 -8.10 3 0 -23.23-999 ?-999 ?-999 ? O ACY A 200s mLYS.A 25 32.05 41.23 -9.54 31.85 40.55 -10.25 31.70 43.56 -10.04 30.69 43.33 -10.68 32.75 42.49 -9.79 33.74 42.35 -10.97 2 0 25.31-999 ?-999 ?-999 ? O ACY A 200 mLEU.A 26 31.97 44.76 -9.54 32.88 44.86 -9.13 31.42 47.12 -10.27 30.89 48.17 -9.96 31.00 45.84 -9.58 30.62 46.18 -8.13 3 0 24.76-999 ?-999 ?-999 ? O ACY A 200 mSER.A 27 32.36 47.05 -11.21 32.69 46.13 -11.42 31.75 49.14 -12.50 31.88 50.36 -12.51 32.82 48.28 -11.85 33.88 47.99 -12.90 2 0 27.97-999 ?-999 ?-999 ? O ACY A 200 mGLU.A 28 30.70 48.53 -13.05 30.68 47.53 -12.98 28.45 49.56 -12.86 27.44 50.12 -13.31 29.69 49.35 -13.71 29.28 48.72 -15.05 2 0 28.93-999 ?-999 ?-999 ? O ACY A 200 mALA.A 29 28.53 49.11 -11.61 29.42 48.71 -11.37 27.19 50.63 -10.19 28.09 51.47 -10.19 27.40 49.21 -10.71 27.63 48.25 -9.51 2 0 25.56-999 ?-999 ?-999 ? O ACY A 200 mLYS^A 30 25.96 50.88 -9.75 25.30 50.14 -9.91 25.11 51.73 -7.72 24.21 50.89 -7.59 25.61 52.15 -9.09 24.56 52.93 -9.87 2 0 24.80-999 ?-999 ?-999 ? O ACY A 200 mVAL^A 31 25.71 52.30 -6.69 26.40 52.98 -6.94 24.55 53.09 -4.69 25.03 54.22 -4.58 25.37 51.96 -5.30 26.65 51.81 -4.47 3 0 21.34-999 ?-999 ?-999 ? O ACY A 200 mTYR^A 32 23.32 52.80 -4.30 23.04 51.85 -4.47 22.24 53.58 -2.21 21.71 52.55 -1.79 22.46 53.81 -3.69 21.07 53.83 -4.35 3 0 20.22-999 ?-999 ?-999 ? O ACY A 201 mLEU^A 33 22.69 54.51 -1.41 23.20 55.24 -1.87 21.21 55.31 0.27 21.15 56.50 -0.09 22.46 54.46 0.03 23.66 55.01 0.80 3 0 17.88-999 ?-999 ?-999 ? O ACY A 201 mILE^A 34 20.21 54.71 0.88 20.40 53.76 1.14 18.92 55.71 2.63 18.95 54.81 3.47 18.94 55.39 1.15 17.77 54.45 0.79 3 0 14.28-999 ?-999 ?-999 ? O ACY A 201 mTHR^A 35 18.84 56.99 2.96 18.74 57.62 2.18 17.75 58.32 4.73 17.04 58.86 3.87 18.89 57.41 4.35 20.25 58.10 4.61 2 0 11.96-999 ?-999 ?-999 ? O ACY A 201 mASP^A 36 17.56 58.47 6.03 18.19 57.96 6.61 17.00 60.73 6.82 18.21 60.95 7.01 16.50 59.32 6.53 15.85 58.71 7.80 2 0 8.52-999 ?-999 ?-999 ? O ACY A 201 mTRP.A 37 16.08 61.69 6.79 15.16 61.40 6.55 16.39 63.23 8.61 15.32 63.28 9.19 16.45 63.05 7.10 15.49 64.04 6.43 3 0 7.78-999 ?-999 ?-999 ? OXT ACY A 201 mGLN.A 38 17.57 63.30 9.22 18.34 63.17 8.60 18.57 64.78 10.82 19.19 65.25 9.86 17.72 63.53 10.67 18.44 62.35 11.34 2 0 8.77-999 ?-999 ?-999 ? CH3 ACY A 201 mASP.A 39 18.60 65.32 12.04 18.07 64.82 12.72 20.85 66.37 12.05 21.50 67.27 11.53 19.35 66.53 12.33 19.10 66.91 13.80 2 0 11.10-999 ?-999 ?-999 ? CH3 ACY A 201 mLYS~A 40 21.40 65.21 12.41 20.76 64.55 12.81 23.01 63.56 11.62 22.23 62.64 11.89 22.82 64.95 12.21 23.57 65.01 13.55 2 0 14.08-999 ?-999 ?-999 ? CH3 ACY A 201 mARG~A 41 24.07 63.40 10.83 24.63 64.21 10.71 24.65 61.06 11.30 24.59 59.86 11.05 24.35 62.10 10.22 25.55 62.23 9.26 2 0 15.41-999 ?-999 ?-999 ? CH3 ACY A 201 mASP~A 42 24.96 61.52 12.50 24.96 62.51 12.60 24.02 59.86 14.10 24.12 59.00 14.96 25.26 60.58 13.57 26.00 61.31 14.71 2 0 16.71-999 ?-999 ?-999 ? CH3 ACY A 201 mGLN~A 43 22.85 60.20 13.55 22.92 60.90 12.83 20.95 58.81 12.81 19.88 58.19 12.95 21.59 59.59 13.96 20.60 60.69 14.38 2 0 13.45-999 ?-999 ?-999 ? CH3 ACY A 201 mALA~A 44 21.63 58.86 11.67 22.49 59.35 11.73 21.10 56.74 10.35 21.90 56.02 10.95 21.15 58.26 10.45 21.97 58.78 9.28 2 0 13.04-999 ?-999 ?-999 ? O ACY A 201 mARG.A 45 20.10 56.29 9.60 19.46 57.00 9.30 20.08 54.79 7.77 19.76 55.77 7.06 19.98 54.88 9.28 18.66 54.29 9.76 2 0 12.97-999 ?-999 ?-999 ? OXT ACY A 200 mTYR^A 46 20.46 53.62 7.27 20.62 52.90 7.94 20.16 52.10 5.31 20.42 51.07 5.93 20.61 53.45 5.83 22.09 53.58 5.39 3 0 13.39-999 ?-999 ?-999 ? OXT ACY A 200 mALA^A 47 19.53 52.14 4.14 19.34 53.08 3.85 20.08 51.02 2.14 20.74 52.04 1.89 19.14 50.97 3.36 17.68 51.07 2.90 2 0 13.78-999 ?-999 ?-999 ? O ACY A 200 mLEU^A 48 20.15 49.93 1.40 19.53 49.20 1.70 20.31 49.28 -0.96 19.68 48.22 -0.88 21.03 49.82 0.25 22.21 48.86 0.53 3 0 15.27-999 ?-999 ?-999 ? O ACY A 200 mLEU^A 49 20.41 50.00 -2.08 20.85 50.89 -1.98 21.13 49.40 -4.22 21.78 50.40 -4.57 19.90 49.51 -3.33 18.85 50.44 -3.92 3 0 18.37-999 ?-999 ?-999 ? O ACY A 200 mLEU^A 50 21.50 48.17 -4.57 20.91 47.45 -4.21 22.19 47.63 -6.81 21.53 46.61 -7.02 22.68 47.94 -5.41 23.50 46.78 -4.82 3 0 19.59-999 ?-999 ?-999 ? O ACY A 200 mHIS^A 51 22.50 48.51 -7.76 23.04 49.28 -7.40 23.33 47.97 -9.95 24.18 48.81 -10.25 22.09 48.38 -9.18 21.57 49.76 -9.64 3 0 23.32-999 ?-999 ?-999 ? O ACY A 200 mTHR.A 52 23.48 46.68 -10.30 22.73 46.07 -10.06 24.75 46.53 -12.47 25.83 46.62 -13.07 24.71 46.27 -10.98 25.04 44.77 -10.75 2 0 24.71-999 ?-999 ?-999 ? O ACY A 200 mGLY.A 53 23.56 46.64 -13.05 22.79 46.56 -12.41 22.93 45.56 -15.10 22.50 45.52 -16.25 23.40 46.85 -14.47-999.99-999.99-999.99 1 0 28.15-999 ?-999 ?-999 ? O ACY A 200 mLYS.A 54 23.03 44.47 -14.34 23.42 44.62 -13.43 21.68 42.47 -13.81 21.26 41.34 -14.03 22.58 43.16 -14.82 23.78 42.26 -15.14 2 0 28.06-999 ?-999 ?-999 ? O ACY A 200 mLYS.A 55 21.42 43.16 -12.69 21.88 44.05 -12.66 20.66 43.60 -10.41 21.71 44.21 -10.19 20.56 42.66 -11.60 20.93 41.23 -11.18 2 0 24.87-999 ?-999 ?-999 ? O ACY A 200 mASP^A 56 19.57 43.73 -9.66 18.81 43.15 -9.97 19.26 43.86 -7.20 18.74 42.73 -7.20 19.49 44.63 -8.50 18.35 45.63 -8.68 2 0 22.05-999 ?-999 ?-999 ? O ACY A 200 mLEU^A 57 19.66 44.49 -6.10 20.08 45.38 -6.26 19.16 44.99 -3.79 19.72 46.12 -3.85 19.50 43.90 -4.78 20.81 43.18 -4.37 3 0 18.29-999 ?-999 ?-999 ? O ACY A 200 mLEU^A 58 18.23 44.71 -2.89 17.82 43.80 -2.99 18.13 45.10 -0.49 17.90 43.90 -0.27 17.85 45.67 -1.87 16.34 45.98 -1.96 3 0 16.15-999 ?-999 ?-999 ? O ACY A 200 mVAL^A 59 18.65 45.93 0.41 18.92 46.82 0.04 18.02 46.67 2.50 18.17 47.85 2.15 18.81 45.57 1.83 20.26 45.66 2.34 3 0 12.44-999 ?-999 ?-999 ? O ACY A 200 mPRO^A 60 17.15 46.36 3.47 17.08 45.38 3.68 17.22 48.30 5.04 18.44 48.24 4.98 16.36 47.39 4.16 15.33 46.59 4.96 3 0 12.11-999 ?-999 ?-999 ? O ACY A 200 mASP^A 61 16.55 49.13 5.84 15.56 49.06 5.79 17.88 49.36 7.89 17.28 49.26 8.98 17.27 50.08 6.70 16.33 51.23 7.11 2 0 11.60-999 ?-999 ?-999 ? O ACY A 200 mALA^A 62 19.08 48.85 7.65 19.43 49.08 6.74 21.17 48.62 9.01 21.82 48.05 9.92 19.82 48.05 8.63 20.06 46.65 8.02 2 0 8.08-999 ?-999 ?-999 ? O ACY A 200 mPHE^A 63 21.60 49.70 8.36 20.97 50.12 7.72 22.96 51.59 9.16 21.94 52.28 9.15 22.94 50.19 8.63 23.77 50.13 7.34 3 0 8.80-999 ?-999 ?-999 ? OXT ACY A 200 mGLY.A 64 24.11 52.00 9.70 24.85 51.32 9.73 24.24 53.47 11.69 23.86 52.54 12.40 24.23 53.36 10.18-999.99-999.99-999.99 1 0 10.79-999 ?-999 ?-999 ? OXT ACY A 200 mPRO.A 65 24.67 54.64 12.19 24.92 55.32 11.50 23.45 54.83 14.38 23.41 54.82 15.62 24.76 54.90 13.64 25.46 56.26 13.71 3 0 11.61-999 ?-999 ?-999 ? OXT ACY A 200 mALA.A 66 22.36 54.76 13.65 22.50 54.81 12.66 20.98 53.28 15.03 20.17 53.13 15.94 21.06 54.62 14.29 19.96 54.67 13.24 2 0 11.48-999 ?-999 ?-999 ? OXT ACY A 200 mPHE.A 67 21.81 52.32 14.66 22.44 52.58 13.93 23.13 50.60 15.87 24.17 50.96 15.35 21.78 50.99 15.27 21.42 49.92 14.21 3 0 7.86-999 ?-999 ?-999 ? OXT ACY A 200 mPRO.A 68 23.11 49.85 16.98 22.22 49.61 17.35 25.13 48.58 16.52 24.53 47.66 15.95 24.41 49.46 17.55 24.02 48.66 18.80 3 0 7.02-999 ?-999 ?-999 ? OXT ACY A 200 mGLY~A 69 26.39 48.89 16.27 26.75 49.67 16.79 26.83 48.52 13.88 27.45 48.01 12.95 27.16 48.12 15.31-999.99-999.99-999.99 1 0 6.14-999 ?-999 ?-999 ? OXT ACY A 200 mGLY~A 70 25.87 49.42 13.72 25.47 49.75 14.57 26.47 50.72 11.64 26.57 50.63 10.40 25.47 49.86 12.38-999.99-999.99-999.99 1 0 7.03-999 ?-999 ?-999 ? OXT ACY A 200 mGLU~A 71 27.17 51.61 12.34 26.96 51.64 13.32 29.34 51.58 11.23 29.87 51.76 10.13 28.17 52.45 11.70 28.67 53.54 12.69 2 0 10.54-999 ?-999 ?-999 ? OXT ACY A 200 mGLU~A 72 29.74 50.63 12.06 29.24 50.62 12.93 30.38 48.85 10.51 31.17 48.71 9.57 30.79 49.68 11.74 31.05 48.77 12.95 2 0 10.01-999 ?-999 ?-999 ? OXT ACY A 200 mALA~A 73 29.14 48.34 10.49 28.59 48.58 11.29 28.60 48.31 8.09 28.93 47.79 7.01 28.66 47.51 9.38 27.25 46.92 9.70 2 0 8.23-999 ?-999 ?-999 ? OXT ACY A 200 mLEU~A 74 28.18 49.57 8.19 27.93 49.86 9.11 29.53 50.64 6.43 29.73 50.59 5.22 28.11 50.44 7.00 27.50 51.78 7.38 3 0 11.12-999 ?-999 ?-999 ? OXT ACY A 200 mSER~A 75 30.50 50.88 7.32 30.20 50.91 8.27 32.42 49.85 6.20 33.02 49.96 5.14 31.89 51.09 6.90 32.76 51.42 8.15 2 0 13.58-999 ?-999 ?-999 ? OXT ACY A 200 mGLU~A 76 32.18 48.69 6.80 31.68 48.77 7.67 31.92 47.19 4.89 32.56 46.73 3.95 32.62 47.42 6.22 32.30 46.26 7.14 2 0 12.83-999 ?-999 ?-999 ? OXT ACY A 200 mLEU~A 77 30.64 47.53 4.81 30.26 47.90 5.65 30.47 48.21 2.44 30.71 47.71 1.32 29.90 47.36 3.57 28.41 47.74 3.79 3 0 13.07-999 ?-999 ?-999 ? OXT ACY A 200 mVAL~A 78 30.72 49.49 2.72 30.51 49.78 3.66 32.68 49.90 1.30 33.02 49.89 0.12 31.27 50.35 1.68 31.19 51.85 2.11 3 0 16.34-999 ?-999 ?-999 ? OXT ACY A 200 mGLY~A 79 33.47 49.45 2.28 33.08 49.48 3.20 34.75 47.76 1.03 35.53 47.66 0.09 34.82 48.97 1.96-999.99-999.99-999.99 1 0 17.63-999 ?-999 ?-999 ? OXT ACY A 200 mLEU~A 80 33.81 46.85 1.30 33.24 47.05 2.09 33.26 46.01 -0.94 33.80 45.46 -1.89 33.65 45.66 0.48 32.56 44.75 1.09 3 0 17.26-999 ?-999 ?-999 ? OXT ACY A 200 mLEU~A 81 32.31 46.94 -1.09 31.96 47.32 -0.24 33.01 47.96 -3.19 33.19 47.69 -4.37 31.87 47.32 -2.41 30.65 48.24 -2.31 3 0 19.04-999 ?-999 ?-999 ? OXT ACY A 200 mLEU~A 82 33.81 48.79 -2.51 33.56 48.96 -1.55 35.97 48.30 -3.55 36.53 48.32 -4.64 34.97 49.40 -3.17 35.68 50.41 -2.24 3 0 21.71-999 ?-999 ?-999 ? OXT ACY A 200 mALA~A 83 36.21 47.36 -2.65 35.72 47.46 -1.78 36.69 45.51 -4.22 37.53 45.09 -5.01 37.15 46.27 -2.98 37.30 45.32 -1.82 2 0 22.18-999 ?-999 ?-999 ? OXT ACY A 200 mGLN~A 84 35.38 45.35 -4.41 34.79 45.76 -3.71 34.67 45.48 -6.81 34.12 45.02 -7.82 34.88 44.61 -5.57 33.62 43.80 -5.19 2 0 22.83-999 ?-999 ?-999 ? O ACY A 200 mGLY.A 85 35.13 46.73 -6.74 35.47 47.01 -5.83 34.11 48.70 -8.08 34.16 49.47 -9.04 35.14 47.61 -7.90-999.99-999.99-999.99 1 0 25.37-999 ?-999 ?-999 ? OXT ACY A 200 mALA.A 86 33.15 48.76 -7.17 33.18 48.06 -6.45 32.78 51.16 -7.10 33.61 51.36 -6.22 32.14 49.80 -7.27 31.04 49.60 -6.19 2 0 24.04-999 ?-999 ?-999 ? OXT ACY A 200 mARG.A 87 32.41 52.10 -7.97 31.76 51.80 -8.68 31.92 54.56 -7.95 32.26 55.73 -7.75 32.95 53.45 -7.86 34.04 53.68 -8.90 2 0 26.05-999 ?-999 ?-999 ? OXT ACY A 200 mARG^A 88 30.67 54.22 -8.25 30.52 53.24 -8.39 28.68 55.07 -7.18 27.91 54.12 -7.15 29.65 55.25 -8.34 28.89 55.13 -9.66 2 0 26.22-999 ?-999 ?-999 ? OXT ACY A 200 mPHE^A 89 28.73 55.99 -6.23 29.40 56.71 -6.40 26.93 57.14 -5.07 27.32 58.24 -5.49 27.88 55.95 -5.06 28.72 55.99 -3.79 3 0 23.43-999 ?-999 ?-999 ? OXT ACY A 200 mTYR^A 90 25.71 56.92 -4.59 25.55 55.98 -4.30 23.95 57.86 -3.22 23.88 56.80 -2.62 24.71 57.97 -4.53 23.69 57.82 -5.66 3 0 21.26-999 ?-999 ?-999 ? O ACY A 201 mGLU^A 91 23.39 58.98 -2.77 23.54 59.79 -3.32 21.23 59.56 -1.83 21.12 60.63 -2.46 22.60 58.96 -1.55 23.30 59.73 -0.43 2 0 17.65-999 ?-999 ?-999 ? O ACY A 201 mALA^A 92 20.18 58.88 -1.39 20.43 58.00 -0.97 18.29 59.62 -0.13 18.43 58.76 0.76 18.81 59.37 -1.53 17.94 58.35 -2.21 2 0 14.74-999 ?-999 ?-999 ? OXT ACY A 201 mVAL^A 93 17.71 60.80 0.08 17.68 61.38 -0.74 15.66 61.13 1.41 14.97 61.69 0.56 17.17 61.19 1.36 17.64 62.60 1.70 3 0 11.22-999 ?-999 ?-999 ? OXT ACY A 201 mVAL^A 94 15.15 60.42 2.42 15.82 60.01 3.03 13.29 60.65 3.98 14.08 60.57 4.93 13.70 60.30 2.56 13.21 58.84 2.22 3 0 8.22-999 ?-999 ?-999 ? O ACY A 201 mSER~A 95 12.03 61.03 4.14 11.49 61.07 3.30 11.53 60.09 6.32 11.34 58.99 5.80 11.52 61.35 5.48 10.09 61.90 5.38 2 0 4.50-999 ?-999 ?-999 ? O ACY A 201 mPRO~A 96 11.80 60.22 7.63 11.97 61.16 7.92 10.55 58.27 8.52 10.58 57.04 8.55 11.84 59.08 8.55 12.04 59.73 9.91 3 0 -4.04-999 ?-999 ?-999 ? O ACY A 201s mGLY~A 97 9.42 58.97 8.47 9.54 59.96 8.43 7.73 57.58 7.18 6.75 56.82 7.16 8.13 58.29 8.46-999.99-999.99-999.99 1 0 -3.23-999 ?-999 ?-999 ? O ACY A 201s mGLU~A 98 8.47 57.79 6.10 9.25 58.40 6.24 9.18 56.15 4.34 9.07 55.61 3.23 8.14 57.16 4.82 7.98 58.22 3.73 2 0 5.95-999 ?-999 ?-999 ? O ACY A 201 mMETA 99 10.19 55.90 5.16 10.15 56.38 6.04 10.72 53.58 4.50 10.99 53.01 3.45 11.24 54.99 4.77 12.35 54.94 5.83 2 0 8.12-999 ?-999 ?-999 ? O ACY A 201 mTHR~A 100 9.97 53.01 5.43 9.79 53.55 6.25 8.56 51.56 4.00 8.66 50.62 3.22 9.48 51.66 5.21 8.78 51.12 6.47 2 0 10.51-999 ?-999 ?-999 ? O ACY A 201 mALA~A 101 7.71 52.56 3.81 7.74 53.29 4.49 7.59 52.57 1.36 7.26 51.87 0.41 6.81 52.54 2.67 5.84 53.70 2.75 2 0 11.03-999 ?-999 ?-999 ? O ACY A 201 mLEU~A 102 8.64 53.40 1.31 8.78 53.93 2.14 10.07 52.11 -0.17 10.02 51.61 -1.29 9.48 53.49 0.12 10.63 54.47 0.35 3 0 11.89-999 ?-999 ?-999 ? O ACY A 201 mLEU~A 103 10.65 51.50 0.85 10.62 51.98 1.73 10.34 49.07 0.23 10.78 48.06 -0.33 11.29 50.20 0.64 12.10 49.79 1.89 3 0 14.22-999 ?-999 ?-999 ? O ACY A 201 mASP~A 104 9.06 49.23 0.52 8.83 50.09 0.98 7.45 48.41 -1.23 6.57 47.64 -1.62 8.08 48.21 0.16 6.98 48.14 1.22 2 0 15.88-999 ?-999 ?-999 ? O ACY A 201 mLEU.A 105 7.88 49.43 -1.96 8.58 49.99 -1.51 7.75 48.61 -4.28 8.75 47.93 -4.09 7.35 49.70 -3.30 7.90 51.01 -3.85 3 0 16.99-999 ?-999 ?-999 ? O ACY A 201 mPRO~A 106 6.95 48.42 -5.34 6.14 49.00 -5.40 8.73 47.74 -6.77 9.08 48.92 -6.86 7.31 47.39 -6.31 6.27 47.60 -7.42 3 0 20.76-999 ?-999 ?-999 ? O ACY A 201 mPRO~A 107 9.56 46.72 -7.05 9.15 45.82 -6.93 11.15 48.01 -8.53 11.98 48.89 -8.33 10.95 46.91 -7.49 11.33 45.53 -8.04 3 0 22.04-999 ?-999 ?-999 ? O ACY A 201 mGLU~A 108 10.40 47.98 -9.62 9.74 47.22 -9.67 10.22 50.41 -10.13 10.87 51.37 -10.52 10.56 49.01 -10.64 9.72 48.68 -11.89 2 0 23.26-999 ?-999 ?-999 ? O ACY A 201 mGLU~A 109 9.22 50.53 -9.27 8.76 49.67 -9.04 9.92 52.34 -7.77 10.27 53.52 -7.77 8.85 51.84 -8.73 7.52 51.76 -7.99 2 0 20.09-999 ?-999 ?-999 ? O ACY A 201 mLEU~A 110 10.43 51.45 -6.93 10.04 50.53 -7.02 12.73 52.32 -6.71 13.27 53.38 -6.38 11.49 51.82 -5.98 11.87 50.62 -5.12 3 0 17.96-999 ?-999 ?-999 ? O ACY A 201 mLEU~A 111 13.17 51.55 -7.69 12.62 50.73 -7.85 14.19 53.26 -9.14 15.10 54.09 -9.11 14.37 51.89 -8.46 14.65 50.78 -9.50 3 0 20.65-999 ?-999 ?-999 ? O ACY A 201 mLYS~A 112 13.03 53.49 -9.74 12.36 52.74 -9.69 12.87 55.92 -9.44 13.51 56.92 -9.74 12.78 54.75 -10.41 11.41 54.75 -11.10 2 0 20.86-999 ?-999 ?-999 ? O ACY A 201 mARG~A 113 12.20 55.81 -8.29 11.74 54.93 -8.17 13.56 57.16 -6.71 13.99 58.30 -6.63 12.19 56.90 -7.31 11.19 56.63 -6.19 2 0 17.22-999 ?-999 ?-999 ? O ACY A 201 mVAL~A 114 14.24 56.10 -6.31 13.79 55.22 -6.43 16.53 56.89 -6.76 17.28 57.83 -6.46 15.57 56.29 -5.73 16.11 54.94 -5.18 3 0 17.01-999 ?-999 ?-999 ? O ACY A 201 mMETA 115 16.54 56.36 -7.97 15.92 55.59 -8.12 17.09 58.38 -9.25 17.98 59.21 -9.45 17.41 56.91 -8.99 17.25 56.12 -10.28 2 0 20.46-999 ?-999 ?-999 ? O ACY A 201 mALA~A 116 15.81 58.72 -9.26 15.17 57.97 -9.07 15.86 61.10 -8.47 16.25 62.22 -8.82 15.41 60.10 -9.52 13.88 60.19 -9.68 2 0 19.45-999 ?-999 ?-999 ? OXT ACY A 201 mILE~A 117 15.83 60.72 -7.20 15.56 59.77 -7.04 17.59 61.57 -5.60 18.00 62.42 -4.82 16.17 61.66 -6.14 15.18 61.56 -4.92 3 0 16.44-999 ?-999 ?-999 ? OXT ACY A 201 mALA~A 118 18.35 60.54 -5.99 17.94 59.91 -6.65 20.74 61.35 -6.01 20.71 61.68 -7.20 19.69 60.43 -5.43 20.17 58.99 -5.54 2 0 17.91-999 ?-999 ?-999 ? OXT ACY A 201 mASN^A 119 21.66 61.81 -5.15 21.51 61.52 -4.21 24.09 61.89 -5.39 24.23 61.12 -4.46 22.78 62.66 -5.57 22.92 63.89 -4.69 2 0 19.81-999 ?-999 ?-999 ? OXT ACY A 201 mPRO^A 120 25.06 62.10 -6.29 24.81 62.74 -7.02 26.93 61.76 -4.82 26.78 62.89 -4.32 26.36 61.43 -6.19 27.17 62.07 -7.30 3 0 22.95-999 ?-999 ?-999 ? OXT ACY A 201 mTHR.A 121 27.57 60.79 -4.18 27.62 59.92 -4.68 29.51 60.35 -2.81 29.83 59.42 -3.54 28.13 60.99 -2.87 27.16 60.39 -1.82 2 0 22.55-999 ?-999 ?-999 ? OXT ACY A 201 mASP~A 122 30.35 60.90 -1.93 29.95 61.66 -1.42 31.64 59.24 -0.75 31.26 59.41 0.41 31.72 60.41 -1.74 32.55 61.55 -1.16 2 0 24.75-999 ?-999 ?-999 ? OXT ACY A 200 mPRO~A 123 31.99 58.02 -1.21 32.27 57.97 -2.17 32.77 57.04 0.96 32.51 56.42 1.98 31.93 56.88 -0.29 32.38 55.71 -1.17 3 0 21.55-999 ?-999 ?-999 ? OXT ACY A 200 mGLY~A 124 33.78 57.91 0.89 33.90 58.38 0.01 33.84 58.65 3.24 34.27 58.45 4.39 34.61 58.12 2.05-999.99-999.99-999.99 1 0 22.13-999 ?-999 ?-999 ? OXT ACY A 200 mILE~A 125 32.70 59.30 3.02 32.41 59.41 2.07 31.43 58.65 5.04 31.16 58.85 6.22 31.96 59.79 4.18 30.76 60.69 3.80 3 0 21.04-999 ?-999 ?-999 ? OXT ACY A 200 mTYR~A 126 31.28 57.46 4.45 31.55 57.42 3.49 31.85 55.49 5.85 31.55 54.58 6.61 30.76 56.33 5.20 29.95 55.43 4.28 3 0 17.39-999 ?-999 ?-999 ? OXT ACY A 200 mLEU~A 127 33.10 55.81 5.53 33.18 56.59 4.91 34.77 55.62 7.36 35.62 54.95 7.99 34.23 55.05 6.07 35.34 54.97 5.01 3 0 17.86-999 ?-999 ?-999 ? OXT ACY A 200