HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-MAR-06 2GF4 COMPND PROTEIN VNG1086C; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HALOBACTERIUM SP.; SOURCE 3 ORGANISM_TAXID: 64091; SOURCE 4 STRAIN: NRC-1; SOURCE 5 GENE: VNG1086C; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: XL10; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.BENACH,W.ZHOU,S.JAYARAMAN,F.F.FOROUHAR,H.JANJUA,R.XIAO,L.-C.MA, AUTHOR 2 K.CUNNINGHAM,D.WANG,T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 13 8 HET MSE A 66 8 HET MSE A 81 8 HET MSE B 1 8 HET MSE B 13 8 HET MSE B 66 8 HET CA B 201 1 HET CA A 202 1 HET ACT B 801 4 HET ACT B 802 4 SITE 1 AC1 6 GLU A 40 ASP B 38 GLU B 40 HOH B 804 SITE 1 AC2 6 ASP A 38 GLU A 40 HOH A 204 HOH A 205 SITE 1 AC3 1 GLN B 19 mMETA 1 17.03 40.63 46.37 16.37 41.26 45.95 18.58 38.75 45.92 17.84 38.01 45.28 18.02 39.69 46.98 17.34 38.90 48.10 2 0 22.26-999 ?-999 ?-999 ? OXT ACT B 801 mHIS~A 2 19.90 38.79 45.73 20.38 39.44 46.32 20.54 36.46 45.13 20.28 36.13 46.28 20.55 37.94 44.74 21.99 38.40 44.54 3 0 21.34-999 ?-999 ?-999 ? OXT ACT B 801 mLYS~A 3 20.81 35.58 44.17 21.00 35.96 43.26 21.98 33.81 45.41 21.79 33.07 46.38 20.81 34.16 44.49 20.85 33.29 43.23 2 0 19.32-999 ?-999 ?-999 ? OXT ACT B 801 mASP~A 4 23.17 34.32 45.13 23.21 34.88 44.30 24.03 34.56 47.47 24.55 33.98 48.42 24.31 34.04 46.03 25.57 34.71 45.51 2 0 20.34-999 ?-999 ?-999 ? CA CA A 202 mGLU~A 5 23.29 35.66 47.63 22.97 36.09 46.78 22.01 35.17 49.63 22.15 34.84 50.80 22.99 36.15 48.98 22.36 37.54 48.94 2 0 21.03-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 6 21.01 34.69 48.89 20.99 35.01 47.94 20.70 32.43 49.85 20.32 31.84 50.87 20.05 33.76 49.47 18.94 33.56 48.46 3 0 18.01-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 7 21.64 31.94 49.04 21.83 32.48 48.23 23.09 30.88 50.68 23.05 30.01 51.56 22.32 30.68 49.38 23.29 30.26 48.25 3 0 15.66-999 ?-999 ?-999 ? CA CA A 202 mGLU~A 8 23.77 32.03 50.81 23.70 32.64 50.03 23.62 32.45 53.22 23.99 32.03 54.32 24.54 32.33 52.01 25.35 33.61 51.79 2 0 17.60-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 9 22.41 32.98 53.02 22.23 33.28 52.08 21.03 31.71 54.53 21.01 31.40 55.73 21.46 33.11 54.13 20.27 33.94 53.67 3 0 17.30-999 ?-999 ?-999 ? CA CA A 202 mHIS~A 10 20.67 30.87 53.57 20.69 31.26 52.65 21.45 28.78 54.61 21.19 28.14 55.63 20.28 29.50 53.86 19.94 28.82 52.55 3 0 13.50-999 ?-999 ?-999 ? CA CA A 202 mGLU~A 11 22.71 28.92 54.16 22.79 29.50 53.35 23.92 28.67 56.28 24.08 27.80 57.14 23.86 28.27 54.83 25.17 28.68 54.15 2 0 13.72-999 ?-999 ?-999 ? CA CA A 202 mGLN~A 12 23.80 29.97 56.58 23.67 30.58 55.80 22.67 29.94 58.79 22.86 29.59 59.96 23.87 30.41 57.96 24.02 31.93 58.01 2 0 16.25-999 ?-999 ?-999 ? CA CA A 202 mMETA 13 21.47 29.92 58.23 21.43 30.23 57.28 20.50 27.98 59.31 19.94 27.50 60.30 20.31 29.45 59.00 19.03 29.65 58.20 2 0 14.64-999 ?-999 ?-999 ? CA CA A 202 mVAL~A 14 21.25 27.25 58.48 21.62 27.72 57.68 22.49 25.82 59.94 22.41 24.93 60.81 21.47 25.85 58.80 21.91 25.11 57.56 3 0 11.80-999 ?-999 ?-999 ? CA CA A 202 mASN~A 15 23.44 26.77 59.96 23.47 27.38 59.18 23.49 27.11 62.37 23.78 26.52 63.40 24.35 26.83 61.11 25.38 27.93 60.94 2 0 14.93-999 ?-999 ?-999 ? CA CA A 202 mILE~A 16 22.46 27.97 62.31 22.33 28.40 61.42 20.95 26.90 63.92 21.01 26.53 65.10 21.62 28.23 63.49 20.54 29.28 63.14 3 0 16.31-999 ?-999 ?-999 ? CA CA A 202 mLYS~A 17 20.32 26.19 62.97 20.33 26.62 62.07 20.60 23.95 63.96 20.19 23.33 64.94 19.68 24.92 63.26 19.24 24.28 61.97 2 0 13.44-999 ?-999 ?-999 ? CA CA A 202 mASP~A 18 21.83 23.80 63.46 22.05 24.35 62.65 23.10 23.32 65.48 23.17 22.50 66.39 22.75 22.86 64.09 23.94 22.65 63.18 2 0 13.83-999 ?-999 ?-999 ? CA CA A 202 mGLN~A 19 23.31 24.63 65.64 23.25 25.15 64.79 22.44 24.87 67.90 22.71 24.34 68.98 23.58 25.25 66.94 23.59 26.77 66.75 2 0 17.56-999 ?-999 ?-999 ? CA CA A 202 mPHE~A 20 21.18 25.14 67.52 21.12 25.58 66.62 19.94 23.35 68.73 19.73 23.05 69.90 20.01 24.84 68.35 18.74 25.24 67.58 3 0 17.59-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 21 20.13 22.45 67.76 20.34 22.82 66.85 21.13 20.59 68.99 21.02 19.54 69.61 20.04 21.02 68.05 20.08 20.23 66.75 3 0 15.82-999 ?-999 ?-999 ? CA CA A 202 mGLY~A 22 22.16 21.42 69.12 22.15 22.23 68.54 22.84 21.55 71.48 23.57 21.23 72.42 23.21 21.10 70.07-999.99-999.99-999.99 1 0 18.52-999 ?-999 ?-999 ? CA CA A 202 mPHE.A 23 21.73 22.24 71.69 21.15 22.42 70.90 20.89 21.62 73.99 20.56 20.50 73.61 21.45 22.68 73.06 20.50 23.88 73.05 3 0 21.27-999 ?-999 ?-999 ? CA CA A 202 mASP.A 24 20.84 21.99 75.26 21.18 22.92 75.43 18.82 21.01 76.20 18.11 22.02 76.09 20.33 21.13 76.28 20.63 21.72 77.63 2 0 23.78-999 ?-999 ?-999 ? CA CA A 202 mHIS.A 25 18.33 19.79 76.29 18.99 19.05 76.36 16.11 20.41 75.31 15.20 21.15 75.69 16.90 19.61 76.30 16.36 19.89 77.69 3 0 23.34-999 ?-999 ?-999 ? CA CA A 202 mVAL.A 26 16.44 20.25 74.05 17.22 19.65 73.87 14.82 19.98 72.25 15.00 18.76 72.32 15.69 20.96 73.03 16.60 21.66 72.05 3 0 20.43-999 ?-999 ?-999 ? CA CA A 202 mASP.A 27 13.86 20.51 71.52 13.78 21.51 71.57 13.75 19.30 69.41 13.88 20.12 68.48 13.02 19.66 70.71 11.73 20.36 70.40 2 0 18.33-999 ?-999 ?-999 ? CA CA A 202 mGLU.A 28 14.18 18.06 69.34 13.93 17.46 70.10 14.16 17.44 66.94 14.73 17.26 65.87 14.95 17.63 68.20 15.76 16.41 68.60 2 0 15.24-999 ?-999 ?-999 ? CA CA A 202 mTHR.A 29 12.84 17.50 67.04 12.49 17.64 67.97 11.56 18.78 65.36 10.75 18.87 64.42 12.00 17.38 65.85 10.71 16.59 66.15 2 0 13.74-999 ?-999 ?-999 ? CA CA A 202 mALA.A 30 12.11 19.85 65.92 12.84 19.67 66.57 11.67 21.54 64.11 10.82 22.31 63.64 11.63 21.17 65.56 12.37 22.17 66.35 2 0 14.41-999 ?-999 ?-999 ? CA CA A 202 mPHE~A 31 12.62 20.98 63.40 13.21 20.33 63.87 12.19 20.32 61.08 12.64 20.26 59.93 12.72 21.37 62.01 14.17 21.71 61.70 3 0 11.11-999 ?-999 ?-999 ? CA CA A 202 mALA~A 32 11.22 19.55 61.50 10.87 19.73 62.42 10.13 19.00 59.33 10.19 18.28 58.33 10.77 18.52 60.60 9.90 17.61 61.30 2 0 10.07-999 ?-999 ?-999 ? CA CA A 202 mALA~A 33 9.53 20.18 59.31 9.50 20.68 60.18 10.10 21.05 57.09 9.96 20.81 55.89 8.98 20.65 58.05 8.13 21.77 58.29 2 0 10.50-999 ?-999 ?-999 ? CA CA A 202 mTYR~A 34 11.17 21.69 57.57 11.16 21.89 58.55 12.82 20.75 56.06 13.08 20.75 54.87 12.27 22.04 56.68 13.37 22.75 57.45 3 0 8.32-999 ?-999 ?-999 ? CA CA A 202 mGLU~A 35 12.99 19.67 56.83 12.72 19.78 57.78 12.63 17.84 55.19 13.12 17.20 54.26 13.55 18.45 56.24 13.86 17.45 57.35 2 0 5.23-999 ?-999 ?-999 ? CA CA A 202 mGLU~A 36 11.31 18.01 55.31 11.02 18.51 56.13 10.66 18.19 52.97 10.49 17.58 51.93 10.41 17.48 54.29 8.96 17.74 54.66 2 0 7.01-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 37 11.02 19.46 53.00 11.11 19.87 53.91 12.43 19.59 50.97 12.42 19.60 49.74 11.24 20.16 51.75 11.49 21.64 52.06 3 0 7.25-999 ?-999 ?-999 ? CA CA A 202 mASP~A 38 13.42 19.07 51.69 13.25 19.06 52.67 15.30 19.55 50.17 15.66 19.23 49.03 14.65 18.55 51.09 14.49 17.18 50.40 2 0 -3.99-999 ?-999 ?-999 ? CA CA A 202s mVAL.A 39 15.42 20.79 50.64 15.00 20.94 51.53 17.25 22.24 50.81 16.99 22.78 51.91 16.13 21.81 49.87 15.27 23.00 49.53 3 0 6.48-999 ?-999 ?-999 ? CA CA A 202 mGLU.A 40 18.48 22.06 50.38 18.57 21.72 49.44 20.56 23.36 50.69 20.57 23.66 49.50 19.58 22.34 51.26 20.23 21.00 51.61 2 0 6.71-999 ?-999 ?-999 ? CA CA A 202s mPRO.A 41 21.38 23.92 51.54 21.28 23.61 52.49 23.23 24.47 49.93 23.56 25.29 49.06 22.34 24.90 51.07 23.13 25.23 52.31 3 0 10.17-999 ?-999 ?-999 ? CA CA A 202 mSER.A 42 23.59 23.19 49.92 23.22 22.64 50.66 23.76 22.51 47.56 24.41 22.34 46.52 24.49 22.68 48.88 25.09 21.35 49.33 2 0 10.54-999 ?-999 ?-999 ? CA CA A 202 mHIS.A 43 22.43 22.57 47.58 22.03 22.71 48.48 21.68 23.75 45.55 20.62 24.34 45.25 21.68 22.42 46.32 20.25 22.00 46.63 3 0 10.18-999 ?-999 ?-999 ? CA CA A 202 mVAL.A 44 22.87 24.16 45.14 23.63 23.54 45.35 22.30 25.57 43.16 22.08 26.69 42.71 23.02 25.42 44.46 24.50 25.79 44.28 3 0 13.85-999 ?-999 ?-999 ? CA CA A 202 mHIS.A 45 21.87 24.46 42.56 22.07 23.60 43.02 19.68 24.66 41.45 18.99 24.79 40.44 21.16 24.62 41.31 21.52 23.53 40.35 3 0 14.99-999 ?-999 ?-999 ? CA CA A 202 mLYS.A 46 19.16 24.51 42.66 19.82 24.34 43.40 17.31 26.10 42.78 18.15 27.00 42.97 17.72 24.61 42.81 17.29 23.94 44.10 2 0 13.26-999 ?-999 ?-999 ? CA CA A 202 mSER~A 47 16.04 26.35 42.56 15.47 25.53 42.50 15.61 28.69 43.58 15.75 28.29 44.74 15.53 27.71 42.41 14.07 27.64 41.91 2 0 11.95-999 ?-999 ?-999 ? OXT ACT B 801 mLYS~A 48 15.61 29.98 43.25 15.63 30.16 42.27 14.36 30.76 45.14 14.41 30.92 46.36 15.60 31.02 44.27 15.41 32.38 43.62 2 0 14.39-999 ?-999 ?-999 ? OXT ACT B 801 mSER~A 49 13.25 30.36 44.52 13.34 30.26 43.53 12.11 28.95 46.24 11.52 29.02 47.33 12.01 30.11 45.26 10.90 29.86 44.25 2 0 13.07-999 ?-999 ?-999 ? OXT ACT B 801 mGLU~A 50 12.82 27.89 45.86 13.21 27.94 44.94 13.88 27.21 47.92 13.65 26.82 49.05 12.99 26.76 46.75 13.66 25.60 45.99 2 0 12.94-999 ?-999 ?-999 ? CA CA A 202 mHIS~A 51 14.88 28.06 47.67 14.98 28.35 46.71 15.05 29.44 49.71 15.31 29.39 50.91 15.74 28.49 48.76 17.02 29.04 48.20 3 0 12.99-999 ?-999 ?-999 ? CA CA A 202 mLYS~A 52 14.19 30.30 49.18 14.12 30.25 48.18 12.50 30.39 50.90 12.37 30.68 52.08 13.41 31.22 50.01 12.51 32.09 49.15 2 0 15.68-999 ?-999 ?-999 ? CA CA A 202 mHIS~A 53 11.88 29.35 50.32 12.09 29.24 49.35 11.76 27.81 52.16 11.27 27.75 53.28 10.98 28.47 51.04 10.44 27.43 50.06 3 0 13.80-999 ?-999 ?-999 ? CA CA A 202 mALA~A 54 12.97 27.33 51.88 13.28 27.45 50.94 14.11 27.67 54.03 14.07 27.30 55.20 13.75 26.68 52.93 15.03 26.06 52.36 2 0 10.90-999 ?-999 ?-999 ? CA CA A 202 mVAL~A 55 14.44 28.91 53.71 14.44 29.12 52.73 13.51 30.14 55.59 13.58 30.28 56.81 14.77 29.84 54.78 15.41 31.08 54.20 3 0 13.79-999 ?-999 ?-999 ? CA CA A 202 mPHE~A 56 12.37 30.25 54.91 12.47 30.16 53.92 10.85 29.35 56.61 10.56 29.63 57.77 11.08 30.46 55.58 9.98 30.41 54.53 3 0 15.57-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 57 10.97 28.09 56.19 11.22 27.97 55.23 11.66 27.00 58.32 11.25 26.59 59.41 10.74 27.00 57.12 10.84 25.68 56.37 3 0 13.07-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 58 12.91 27.44 58.12 13.10 27.72 57.18 13.57 28.60 60.19 13.61 28.37 61.40 13.90 27.49 59.20 15.30 27.73 58.64 3 0 13.08-999 ?-999 ?-999 ? CA CA A 202 mGLY~A 59 13.29 29.80 59.67 13.35 29.87 58.68 11.69 30.58 61.33 11.63 30.73 62.54 12.94 30.92 60.55-999.99-999.99-999.99 1 0 16.87-999 ?-999 ?-999 ? CA CA A 202 mASN~A 60 10.67 30.13 60.62 10.83 30.08 59.63 9.64 28.72 62.31 9.06 28.81 63.38 9.44 29.75 61.24 8.60 29.15 60.20 2 0 17.46-999 ?-999 ?-999 ? CA CA A 202 mALA~A 61 10.43 27.71 62.00 10.86 27.73 61.10 11.37 27.12 64.20 11.10 26.64 65.30 10.62 26.67 62.98 11.31 25.55 62.37 2 0 15.69-999 ?-999 ?-999 ? CA CA A 202 mLEU~A 62 12.34 28.01 64.03 12.52 28.30 63.09 12.06 29.23 66.07 12.06 29.03 67.28 13.07 28.47 65.19 14.17 29.40 64.74 3 0 17.56-999 ?-999 ?-999 ? CA CA A 202 mALA~A 63 11.22 30.06 65.48 11.29 30.12 64.48 9.27 29.90 66.98 8.95 30.13 68.14 10.26 30.81 66.29 9.58 31.78 65.43 2 0 20.71-999 ?-999 ?-999 ? CA CA A 202 mALA~A 64 8.78 28.86 66.29 9.10 28.80 65.35 8.55 27.22 68.11 7.90 26.95 69.11 7.86 27.93 66.93 7.41 26.91 65.95 2 0 19.72-999 ?-999 ?-999 ? CA CA B 201 mALA~A 65 9.83 26.89 68.00 10.27 27.11 67.13 10.61 27.19 70.32 10.57 26.74 71.46 10.49 26.24 69.12 11.82 25.79 68.69 2 0 19.92-999 ?-999 ?-999 ? CA CA A 202 mMETA 66 10.80 28.49 70.09 10.89 28.74 69.12 9.51 29.51 71.85 9.40 29.64 73.07 10.87 29.43 71.21 11.16 30.81 70.71 2 0 22.67-999 ?-999 ?-999 ? CA CA B 201 mSER~A 67 8.47 29.53 71.04 8.70 29.49 70.06 6.78 28.40 72.42 6.22 28.57 73.50 7.12 29.60 71.54 6.17 29.63 70.38 2 0 19.85-999 ?-999 ?-999 ? CA CA B 201 mGLU~A 68 7.12 27.19 71.94 7.57 27.20 71.05 7.59 25.95 73.98 7.07 25.53 75.01 6.82 25.96 72.69 7.22 24.71 71.89 2 0 17.47-999 ?-999 ?-999 ? CA CA B 201 mASP~A 69 8.84 26.37 73.93 9.18 26.66 73.03 9.02 27.35 76.15 9.02 27.04 77.34 9.62 26.38 75.13 11.02 26.78 74.77 2 0 20.44-999 ?-999 ?-999 ? CA CA B 201 mGLU~A 70 8.50 28.50 75.72 8.56 28.64 74.74 6.57 28.93 77.20 6.34 28.97 78.42 7.91 29.45 76.67 7.69 30.79 75.99 2 0 21.16-999 ?-999 ?-999 ? CA CA B 201 mPHE~A 71 5.67 28.52 76.28 5.97 28.61 75.33 4.66 26.81 77.65 3.92 26.65 78.62 4.36 27.97 76.66 3.53 27.56 75.39 3 0 17.70-999 ?-999 ?-999 ? CA CA B 201 mSER~A 72 5.75 26.05 77.51 6.36 26.25 76.74 6.75 25.31 79.76 6.95 24.43 80.60 5.94 24.99 78.50 6.48 23.74 77.83 2 0 17.86-999 ?-999 ?-999 ? CA CA B 201 mSER~A 73 7.22 26.55 79.92 7.07 27.19 79.16 7.09 27.92 81.85 6.47 27.65 82.89 7.90 26.85 81.17 9.34 27.29 80.94 2 0 21.45-999 ?-999 ?-999 ? CA CA B 201 mALA~A 74 7.05 29.12 81.30 7.57 29.24 80.46 4.80 29.85 81.84 4.03 30.25 82.70 6.26 30.16 81.94 6.49 31.41 81.30 2 0 22.55-999 ?-999 ?-999 ? CA CA B 201 mGLY~A 75 4.39 29.18 80.76 5.10 28.92 80.10 2.53 27.99 81.75 1.38 28.07 82.17 2.98 28.86 80.60-999.99-999.99-999.99 1 0 19.13-999 ?-999 ?-999 ? CA CA B 201 mARG~A 76 3.43 27.15 82.25 4.33 27.18 81.83 2.81 27.07 84.62 1.82 26.83 85.30 3.06 26.27 83.34 4.16 25.26 83.51 2 0 19.26-999 ?-999 ?-999 ? CA CA B 201 mILE~A 77 3.71 27.98 84.96 4.51 28.02 84.37 2.15 29.58 85.98 1.38 29.62 86.93 3.50 28.84 86.13 4.62 29.86 86.20 3 0 22.71-999 ?-999 ?-999 ? CA CA B 201 mSER~A 78 1.86 30.16 84.81 2.58 30.07 84.12 -0.61 29.96 84.79 -1.60 30.38 85.40 0.59 30.86 84.57 0.56 31.37 83.15 2 0 21.64-999 ?-999 ?-999 ? CA CA B 201 mLYS~A 79 -0.55 28.75 84.25 0.28 28.55 83.73 -1.79 27.52 85.92 -2.90 27.51 86.45 -1.65 27.80 84.43 -1.32 26.50 83.72 2 0 18.79-999 ?-999 ?-999 ? CA CA B 201 mARG~A 80 -0.67 27.31 86.61 0.18 27.36 86.08 -1.28 28.17 88.83 -2.05 27.95 89.78 -0.74 27.01 88.03 0.63 26.59 88.52 2 0 21.42-999 ?-999 ?-999 ? CA CA B 201 mMETA 81 -0.89 29.40 88.50 -0.23 29.45 87.76 -2.91 30.66 89.05 -3.62 31.00 89.99 -1.42 30.57 89.21 -0.83 31.84 88.65 2 0 24.09-999 ?-999 ?-999 ? CA CA B 201 mGLU~A 82 -3.39 30.38 87.84 -2.71 30.12 87.16 -5.55 29.38 88.32 -6.64 29.64 88.82 -4.81 30.45 87.56 -4.99 30.31 86.07 2 0 22.10-999 ?-999 ?-999 ? CA CA B 201 mGLU~A 83 -4.99 28.18 88.40 -4.13 28.10 87.89 -5.69 27.50 90.64 -6.71 27.26 91.29 -5.59 27.09 89.16 -4.73 25.84 89.03 2 0 21.38-999 ?-999 ?-999 ? CA CA B 201 mLEU~A 84 -4.63 28.10 91.19 -3.85 28.22 90.57 -5.69 29.62 92.83 -6.37 29.57 93.85 -4.64 28.53 92.59 -3.25 29.02 92.98 3 0 25.16-999 ?-999 ?-999 ? CA CA B 201 mALA~A 85 -5.83 30.61 91.94 -5.21 30.59 91.16 -8.25 30.98 92.15 -9.09 31.30 92.98 -6.86 31.64 92.16 -6.77 32.64 91.11 2 0 26.29-999 ?-999 ?-999 ? CA CA B 201 mASP~A 86 -8.51 30.10 91.19 -7.79 30.00 90.50 -10.02 28.79 92.57 -11.12 28.88 93.09 -9.76 29.37 91.20 -9.65 28.18 90.30 2 0 24.30-999 ?-999 ?-999 ? CA CA B 201 mASP~A 87 -8.98 28.10 93.08 -8.16 28.11 92.51 -9.33 28.39 95.44 -10.02 28.09 96.43 -9.05 27.41 94.37 -7.78 26.60 94.58 2 0 26.09-999 ?-999 ?-999 ? CA CA B 201 mALA~A 88 -8.70 29.53 95.28 -7.99 29.60 94.58 -10.34 31.33 95.64 -10.30 32.56 95.33 -9.11 30.58 96.15 -8.06 31.49 96.50 2 0 29.12-999 ?-999 ?-999 ? CA CA B 201 mSER.A 89 -11.39 30.57 95.36 -11.23 29.59 95.25 -13.65 30.23 95.90 -13.67 29.03 95.58 -12.69 31.22 95.22 -13.15 31.55 93.84 2 0 29.05-999 ?-999 ?-999 ? CA CA B 201 mMETB 1 -6.99 39.97 77.25 -6.01 40.12 77.40 -8.98 38.77 78.06 -8.22 38.02 78.68 -8.44 39.73 77.01 -8.66 39.16 75.61 2 0 23.94-999 ?-999 ?-999 ? CH3 ACT B 802 mHIS~B 2 -10.29 38.77 78.25 -10.79 39.41 77.66 -11.00 36.45 78.79 -10.96 36.17 77.59 -10.92 37.91 79.25 -12.31 38.45 79.56 3 0 23.36-999 ?-999 ?-999 ? CA CA B 201 mLYS~B 3 -11.11 35.52 79.74 -11.14 35.88 80.67 -12.35 33.77 78.47 -12.18 33.02 77.51 -11.18 34.10 79.40 -11.26 33.23 80.66 2 0 20.02-999 ?-999 ?-999 ? CA CA B 201 mASP~B 4 -13.53 34.30 78.76 -13.55 34.87 79.58 -14.42 34.51 76.45 -14.87 33.85 75.50 -14.68 34.03 77.89 -15.90 34.72 78.46 2 0 20.28-999 ?-999 ?-999 ? CA CA B 201 mGLU~B 5 -13.78 35.67 76.28 -13.55 36.14 77.13 -12.44 35.17 74.31 -12.57 34.81 73.15 -13.45 36.15 74.93 -12.79 37.54 74.99 2 0 19.06-999 ?-999 ?-999 ? CH3 ACT B 802 mLEU~B 6 -11.43 34.72 75.06 -11.40 35.06 76.00 -11.10 32.45 74.10 -10.77 31.90 73.04 -10.47 33.80 74.47 -9.33 33.64 75.45 3 0 18.03-999 ?-999 ?-999 ? CA CA B 201 mLEU~B 7 -11.98 31.90 74.93 -12.16 32.40 75.78 -13.40 30.85 73.28 -13.41 29.97 72.40 -12.61 30.62 74.56 -13.53 30.11 75.67 3 0 15.54-999 ?-999 ?-999 ? CA CA B 201 mGLU~B 8 -14.05 32.01 73.15 -13.97 32.63 73.92 -13.90 32.41 70.73 -14.27 31.95 69.65 -14.82 32.30 71.94 -15.63 33.58 72.11 2 0 14.85-999 ?-999 ?-999 ? CH3 ACT B 802 mLEU~B 9 -12.72 33.01 70.88 -12.54 33.37 71.80 -11.34 31.71 69.38 -11.24 31.39 68.19 -11.79 33.12 69.76 -10.60 33.94 70.21 3 0 14.10-999 ?-999 ?-999 ? CH3 ACT B 802 mHIS~B 10 -11.04 30.86 70.36 -11.13 31.24 71.29 -11.78 28.76 69.34 -11.53 28.07 68.35 -10.62 29.50 70.07 -10.22 28.82 71.37 3 0 13.46-999 ?-999 ?-999 ? CA CA B 201 mGLU~B 11 -13.03 28.94 69.77 -13.12 29.55 70.56 -14.21 28.69 67.63 -14.41 27.84 66.75 -14.14 28.26 69.09 -15.46 28.60 69.78 2 0 12.04-999 ?-999 ?-999 ? CH3 ACT B 802 mGLN~B 12 -14.02 29.98 67.35 -13.81 30.58 68.12 -12.96 29.98 65.14 -13.15 29.68 63.95 -14.14 30.43 65.98 -14.31 31.95 65.96 2 0 9.20-999 ?-999 ?-999 ? CH3 ACT B 802 mMETB 13 -11.76 29.93 65.72 -11.73 30.22 66.67 -10.81 27.98 64.64 -10.30 27.51 63.60 -10.61 29.46 64.94 -9.33 29.69 65.72 2 0 10.41-999 ?-999 ?-999 ? CH3 ACT B 802 mVAL~B 14 -11.53 27.24 65.49 -11.87 27.70 66.30 -12.78 25.84 64.02 -12.71 24.96 63.14 -11.76 25.84 65.17 -12.22 25.07 66.40 3 0 10.37-999 ?-999 ?-999 ? CH3 ACT B 802 mASN~B 15 -13.70 26.80 63.99 -13.71 27.43 64.77 -13.77 27.08 61.58 -14.02 26.42 60.58 -14.61 26.87 62.85 -15.63 27.98 63.03 2 0 6.64-999 ?-999 ?-999 ? CH3 ACT B 802 mILE~B 16 -12.75 27.97 61.61 -12.65 28.43 62.49 -11.20 26.90 60.05 -11.20 26.52 58.88 -11.87 28.23 60.46 -10.81 29.29 60.89 3 0 6.92-999 ?-999 ?-999 ? CH3 ACT B 802 mLYS~B 17 -10.61 26.19 61.01 -10.64 26.61 61.92 -10.90 23.97 59.98 -10.49 23.38 58.99 -9.98 24.92 60.71 -9.60 24.25 61.99 2 0 9.33-999 ?-999 ?-999 ? OXT ACT B 802 mASP~B 18 -12.12 23.79 60.49 -12.34 24.33 61.30 -13.41 23.30 58.47 -13.54 22.45 57.59 -13.03 22.85 59.86 -14.19 22.62 60.80 2 0 7.54-999 ?-999 ?-999 ? OXT ACT B 802 mGLN~B 19 -13.57 24.61 58.27 -13.47 25.16 59.10 -12.67 24.87 55.99 -12.91 24.35 54.90 -13.85 25.21 56.96 -13.96 26.73 57.12 2 0 -4.59-999 ?-999 ?-999 ? OXT ACT B 802s mPHE~B 20 -11.42 25.19 56.37 -11.37 25.63 57.26 -10.16 23.43 55.17 -9.97 23.12 54.00 -10.24 24.91 55.54 -8.99 25.29 56.33 3 0 8.01-999 ?-999 ?-999 ? OXT ACT B 802 mLEU~B 21 -10.29 22.54 56.16 -10.44 22.94 57.07 -11.31 20.65 54.97 -11.24 19.55 54.42 -10.23 21.10 55.92 -10.34 20.33 57.22 3 0 9.90-999 ?-999 ?-999 ? OXT ACT B 802 mGLY~B 22 -12.34 21.48 54.79 -12.32 22.33 55.33 -13.08 21.60 52.44 -13.87 21.37 51.53 -13.40 21.13 53.86-999.99-999.99-999.99 1 0 8.09-999 ?-999 ?-999 ? OXT ACT B 802 mPHE.B 23 -11.94 22.23 52.23 -11.35 22.34 53.03 -10.97 21.67 49.98 -10.48 20.62 50.42 -11.62 22.71 50.90 -10.76 23.97 50.97 3 0 9.48-999 ?-999 ?-999 ? OXT ACT B 802 mASP.B 24 -11.00 21.98 48.69 -11.42 22.87 48.49 -8.93 21.02 47.71 -8.23 22.04 47.76 -10.45 21.11 47.67 -10.90 21.62 46.30 2 0 12.99-999 ?-999 ?-999 ? OXT ACT B 802 mHIS.B 25 -8.43 19.79 47.68 -9.11 19.07 47.62 -6.24 20.45 48.69 -5.43 21.29 48.29 -6.99 19.55 47.72 -6.38 19.69 46.32 3 0 15.91-999 ?-999 ?-999 ? OXT ACT B 802 mVAL.B 26 -6.50 20.27 49.98 -7.19 19.57 50.17 -4.95 20.05 51.78 -5.15 18.84 51.67 -5.82 21.03 51.01 -6.84 21.69 51.98 3 0 14.59-999 ?-999 ?-999 ? OXT ACT B 802 mASP.B 27 -4.00 20.56 52.56 -3.93 21.56 52.54 -3.88 19.35 54.64 -3.98 20.15 55.57 -3.13 19.71 53.36 -1.83 20.43 53.73 2 0 16.84-999 ?-999 ?-999 ? OXT ACT B 802 mGLU.B 28 -4.38 18.13 54.69 -4.18 17.57 53.88 -4.37 17.51 57.12 -4.98 17.37 58.19 -5.14 17.65 55.82 -5.81 16.33 55.42 2 0 15.21-999 ?-999 ?-999 ? CA CA B 201 mTHR.B 29 -3.05 17.66 57.06 -2.70 17.86 56.15 -1.74 18.87 58.75 -0.93 18.94 59.68 -2.22 17.51 58.24 -0.96 16.67 57.88 2 0 13.70-999 ?-999 ?-999 ? CA CA B 201 mALA.B 30 -2.27 19.94 58.17 -2.98 19.76 57.50 -1.89 21.61 59.97 -1.08 22.38 60.48 -1.80 21.27 58.53 -2.55 22.27 57.73 2 0 14.42-999 ?-999 ?-999 ? CA CA B 201 mPHE~B 31 -2.85 21.02 60.65 -3.41 20.35 60.15 -2.50 20.35 62.99 -2.96 20.30 64.14 -3.02 21.37 62.04 -4.49 21.64 62.28 3 0 11.08-999 ?-999 ?-999 ? CA CA B 201 mALA~B 32 -1.50 19.58 62.61 -1.11 19.76 61.71 -0.44 19.01 64.80 -0.50 18.28 65.78 -1.09 18.56 63.53 -0.24 17.60 62.85 2 0 10.01-999 ?-999 ?-999 ? CA CA B 201 mALA~B 33 0.14 20.20 64.83 0.15 20.73 63.99 -0.40 21.02 67.04 -0.25 20.86 68.25 0.71 20.60 66.10 1.61 21.70 65.89 2 0 10.48-999 ?-999 ?-999 ? CA CA B 201 mTYR~B 34 -1.48 21.60 66.51 -1.48 21.74 65.52 -3.15 20.68 67.99 -3.42 20.67 69.18 -2.57 21.97 67.40 -3.64 22.72 66.62 3 0 8.27-999 ?-999 ?-999 ? CA CA B 201 mGLU~B 35 -3.32 19.61 67.20 -3.04 19.72 66.25 -2.97 17.80 68.84 -3.45 17.16 69.76 -3.88 18.38 67.79 -4.14 17.33 66.72 2 0 5.21-999 ?-999 ?-999 ? CA CA B 201 mGLU~B 36 -1.66 17.99 68.72 -1.37 18.48 67.90 -1.03 18.18 71.08 -0.88 17.57 72.12 -0.77 17.48 69.75 0.66 17.73 69.35 2 0 7.06-999 ?-999 ?-999 ? CA CA B 201 mLEU~B 37 -1.40 19.45 71.05 -1.50 19.85 70.14 -2.85 19.59 73.06 -2.86 19.60 74.29 -1.65 20.15 72.29 -1.88 21.62 71.94 3 0 7.26-999 ?-999 ?-999 ? CA CA B 201 mASP~B 38 -3.83 19.07 72.33 -3.64 19.04 71.35 -5.74 19.59 73.80 -6.14 19.26 74.93 -5.07 18.58 72.91 -4.95 17.23 73.65 2 0 -4.02-999 ?-999 ?-999 ? CA CA B 201s mVAL.B 39 -5.80 20.84 73.35 -5.31 21.01 72.49 -7.65 22.29 73.14 -7.38 22.86 72.06 -6.55 21.84 74.11 -5.70 23.00 74.55 3 0 6.50-999 ?-999 ?-999 ? CA CA B 201 mGLU.B 40 -8.89 22.05 73.53 -8.98 21.67 74.45 -10.97 23.34 73.20 -11.03 23.60 74.40 -9.99 22.36 72.64 -10.65 21.04 72.25 2 0 6.68-999 ?-999 ?-999 ? CA CA B 201s mPRO.B 41 -11.77 23.92 72.33 -11.64 23.63 71.38 -13.63 24.43 73.88 -13.99 25.25 74.71 -12.74 24.88 72.79 -13.50 25.23 71.54 3 0 10.10-999 ?-999 ?-999 ? CA CA B 201 mSER.B 42 -13.97 23.16 73.91 -13.58 22.58 73.19 -14.18 22.53 76.29 -14.86 22.34 77.31 -14.88 22.70 74.95 -15.55 21.40 74.51 2 0 10.46-999 ?-999 ?-999 ? CA CA B 201 mHIS.B 43 -12.85 22.62 76.33 -12.43 22.81 75.45 -12.11 23.78 78.37 -11.06 24.39 78.62 -12.12 22.47 77.61 -10.68 22.01 77.33 3 0 10.18-999 ?-999 ?-999 ? CA CA B 201 mVAL.B 44 -13.30 24.17 78.82 -14.05 23.53 78.64 -12.76 25.53 80.79 -12.57 26.65 81.27 -13.47 25.43 79.50 -14.92 25.77 79.73 3 0 13.85-999 ?-999 ?-999 ? CA CA B 201 mHIS.B 45 -12.38 24.41 81.38 -12.62 23.55 80.94 -10.17 24.58 82.49 -9.48 24.68 83.50 -11.65 24.56 82.63 -12.09 23.55 83.64 3 0 14.95-999 ?-999 ?-999 ? CA CA B 201 mLYS.B 46 -9.65 24.49 81.28 -10.30 24.35 80.54 -7.78 26.07 81.21 -8.62 26.99 81.07 -8.20 24.59 81.13 -7.78 23.97 79.82 2 0 13.23-999 ?-999 ?-999 ? CA CA B 201 mSER~B 47 -6.51 26.31 81.45 -5.97 25.47 81.51 -6.08 28.66 80.43 -6.23 28.27 79.25 -5.98 27.66 81.59 -4.49 27.55 82.02 2 0 15.72-999 ?-999 ?-999 ? CA CA B 201 mLYS~B 48 -6.11 29.94 80.76 -6.15 30.12 81.74 -4.80 30.72 78.90 -4.80 30.85 77.68 -6.08 30.98 79.72 -5.97 32.36 80.35 2 0 17.20-999 ?-999 ?-999 ? CA CA B 201 mSER~B 49 -3.70 30.35 79.56 -3.81 30.27 80.55 -2.53 28.93 77.88 -1.88 28.96 76.82 -2.45 30.10 78.86 -1.39 29.83 79.91 2 0 16.76-999 ?-999 ?-999 ? CA CA B 201 mGLU~B 50 -3.30 27.90 78.22 -3.76 27.99 79.11 -4.28 27.14 76.15 -4.04 26.67 75.03 -3.44 26.74 77.35 -4.11 25.60 78.12 2 0 12.98-999 ?-999 ?-999 ? CA CA B 201 mHIS~B 51 -5.24 28.03 76.36 -5.33 28.37 77.29 -5.42 29.47 74.32 -5.69 29.44 73.13 -6.08 28.46 75.25 -7.37 28.98 75.81 3 0 12.98-999 ?-999 ?-999 ? CA CA B 201 mLYS~B 52 -4.58 30.35 74.87 -4.49 30.28 75.86 -2.94 30.51 73.19 -2.75 30.83 72.02 -3.85 31.32 74.04 -2.95 32.22 74.88 2 0 15.76-999 ?-999 ?-999 ? CA CA B 201 mHIS~B 53 -2.35 29.46 73.76 -2.58 29.29 74.72 -2.16 27.91 71.93 -1.61 27.77 70.83 -1.43 28.65 73.01 -0.71 27.69 73.93 3 0 13.94-999 ?-999 ?-999 ? CA CA B 201 mALA~B 54 -3.36 27.42 72.20 -3.71 27.54 73.13 -4.46 27.76 70.03 -4.41 27.41 68.86 -4.07 26.74 71.12 -5.32 26.04 71.64 2 0 10.97-999 ?-999 ?-999 ? CA CA B 201 mVAL~B 55 -4.82 28.99 70.37 -4.86 29.20 71.35 -3.86 30.22 68.50 -3.91 30.36 67.27 -5.14 29.92 69.29 -5.75 31.17 69.82 3 0 13.85-999 ?-999 ?-999 ? CA CA B 201 mPHE~B 56 -2.72 30.31 69.19 -2.82 30.22 70.19 -1.22 29.40 67.52 -0.92 29.68 66.37 -1.45 30.52 68.51 -0.29 30.50 69.51 3 0 15.61-999 ?-999 ?-999 ? CA CA B 201 mLEU~B 57 -1.36 28.13 67.93 -1.65 28.01 68.88 -2.04 26.98 65.79 -1.63 26.47 64.73 -1.10 27.05 66.99 -1.07 25.73 67.74 3 0 13.08-999 ?-999 ?-999 ? CA CA B 201 mLEU~B 58 -3.27 27.48 65.95 -3.46 27.82 66.87 -3.91 28.63 63.88 -3.97 28.42 62.67 -4.24 27.49 64.84 -5.66 27.68 65.34 3 0 13.05-999 ?-999 ?-999 ? CA CA B 201 mGLY~B 59 -3.59 29.83 64.40 -3.60 29.89 65.39 -1.99 30.60 62.71 -1.91 30.81 61.50 -3.24 30.93 63.51-999.99-999.99-999.99 1 0 16.07-999 ?-999 ?-999 ? CH3 ACT B 802 mASN~B 60 -1.02 30.06 63.41 -1.23 29.90 64.38 0.05 28.63 61.81 0.65 28.65 60.74 0.23 29.73 62.82 1.10 29.32 63.94 2 0 17.42-999 ?-999 ?-999 ? CA CA B 201 mALA~B 61 -0.77 27.66 62.13 -1.23 27.72 63.02 -1.62 27.08 59.89 -1.35 26.54 58.82 -0.95 26.60 61.17 -1.77 25.53 61.77 2 0 15.54-999 ?-999 ?-999 ? CA CA B 201 mLEU~B 62 -2.50 28.07 59.98 -2.63 28.46 60.89 -2.23 29.31 57.94 -2.21 29.16 56.73 -3.19 28.51 58.78 -4.37 29.35 59.20 3 0 14.84-999 ?-999 ?-999 ? OXT ACT B 802 mALA~B 63 -1.42 30.14 58.57 -1.52 30.17 59.56 0.55 30.00 57.14 0.97 30.25 56.01 -0.49 30.91 57.78 0.13 31.85 58.64 2 0 17.69-999 ?-999 ?-999 ? OXT ACT B 802 mALA~B 64 0.97 28.95 57.85 0.60 28.88 58.78 1.28 27.36 56.05 1.94 27.18 55.04 1.92 28.01 57.26 2.24 26.93 58.24 2 0 19.68-999 ?-999 ?-999 ? CA CA A 202 mALA~B 65 0.01 26.97 56.13 -0.45 27.16 57.00 -0.80 27.25 53.78 -0.77 26.78 52.63 -0.60 26.31 54.99 -1.88 25.72 55.43 2 0 17.27-999 ?-999 ?-999 ? OXT ACT B 802 mMETB 66 -0.99 28.55 54.03 -1.04 28.79 55.00 0.28 29.64 52.32 0.40 29.71 51.11 -1.10 29.51 52.93 -1.48 30.89 53.42 2 0 17.13-999 ?-999 ?-999 ? OXT ACT B 802 mSER~B 67 1.33 29.71 53.15 1.10 29.68 54.12 3.09 28.64 51.77 3.68 28.84 50.70 2.68 29.83 52.62 3.69 29.97 53.74 2 0 18.86-999 ?-999 ?-999 ? CH3 ACT B 801 mGLU~B 68 2.78 27.42 52.24 2.30 27.41 53.11 2.50 26.27 50.17 3.15 26.03 49.16 3.14 26.20 51.50 2.63 24.93 52.17 2 0 16.79-999 ?-999 ?-999 ? CH3 ACT B 801 mASP~B 69 1.21 26.53 50.18 0.79 26.63 51.09 1.11 27.75 48.08 1.30 27.52 46.89 0.48 26.64 48.96 -0.95 26.94 49.29 2 0 15.13-999 ?-999 ?-999 ? CH3 ACT B 801 mGLU~B 70 1.46 28.93 48.62 1.26 29.07 49.59 3.48 29.41 47.26 3.72 29.44 46.05 2.08 29.89 47.71 2.20 31.27 48.33 2 0 14.61-999 ?-999 ?-999 ? CH3 ACT B 801 mPHE~B 71 4.39 29.02 48.17 4.12 29.12 49.12 5.48 27.32 46.69 6.29 27.21 45.78 5.68 28.49 47.71 6.53 28.07 48.92 3 0 13.56-999 ?-999 ?-999 ? CH3 ACT B 801 mSER~B 72 4.40 26.51 46.78 3.79 26.69 47.55 3.52 25.90 44.49 3.79 25.32 43.43 4.20 25.43 45.78 3.46 24.26 46.41 2 0 10.94-999 ?-999 ?-999 ? CH3 ACT B 801 mSER~B 73 2.61 26.86 44.52 2.33 27.17 45.43 3.27 27.90 42.37 3.26 27.77 41.15 2.10 27.36 43.24 1.11 28.46 43.48 2 0 9.72-999 ?-999 ?-999 ? CH3 ACT B 801 mALA~B 74 4.27 28.49 43.05 4.14 28.56 44.04 6.42 28.00 41.80 7.63 28.30 41.70 5.44 29.00 42.38 6.07 29.96 43.23 2 0 9.16-999 ?-999 ?-999 ? CH3 ACT B 801 mGLY.B 75 5.94 26.75 41.63 5.06 26.56 42.07 5.71 24.87 40.03 4.46 24.88 40.15 6.69 25.77 40.85-999.99-999.99-999.99 1 0 6.25-999 ?-999 ?-999 ? CH3 ACT B 801