HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 04-OCT-06 2IMJ COMPND HYPOTHETICAL PROTEIN DUF1348; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS PF-5; SOURCE 3 ORGANISM_TAXID: 220664; SOURCE 4 STRAIN: PF-5, ATCC BAA-477; SOURCE 5 GENE: PFL_3262; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR W.ZHOU,F.FOROUHAR,J.SEETHARAMAN,C.X.CHEN,Y.FANG, AUTHOR 2 K.CUNNINGHAM,L.-C.MA,R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON, AUTHOR 3 G.T.MONTELIONE,J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 121 8 HET MSE A 131 8 HET MSE B 121 8 HET MSE B 131 8 HET MSE C 121 8 HET MSE C 131 8 HET MSE D 121 8 HET MSE D 131 8 HET ACT A 201 4 HET ACT A 202 4 HET ACT A 203 4 HET ACT B 201 4 HET ACT C 201 4 HET ACT D 201 4 HET EDO A 301 4 HET EDO A 302 4 SITE 1 AC1 9 TRP A 30 LYS A 68 TYR A 75 LYS A 79 SITE 1 AC2 7 ARG A 49 PHE A 125 ARG B 92 TYR B 108 SITE 1 AC3 6 HIS A 98 GLY A 102 TRP A 104 HOH A 493 SITE 1 AC4 9 TRP B 30 LYS B 68 TYR B 75 LYS B 79 SITE 1 AC5 9 TRP C 30 LYS C 68 TYR C 75 LYS C 79 SITE 1 AC6 9 TRP D 30 LYS D 68 TYR D 75 LYS D 79 SITE 1 AC7 4 TRP A 97 HOH A 326 TRP C 97 HOH C 274 SITE 1 AC8 2 PHE A 54 HOH A 538 mALA.A 5 -11.48 79.79 59.83 -11.76 79.03 59.25 -12.26 81.68 61.26 -12.24 82.91 61.38 -11.05 80.94 60.69 -10.18 81.89 59.88 2 0 24.90-999 ?-999 ?-999 ? CH3 ACT A 201 mGLN.A 6 -13.30 80.93 61.62 -13.17 79.95 61.46 -14.39 81.78 63.68 -13.54 81.21 64.37 -14.51 81.52 62.18 -15.72 80.62 61.96 2 0 21.87-999 ?-999 ?-999 ? CH3 ACT A 201 mVAL.A 7 -15.27 82.64 64.16 -15.87 83.03 63.46 -16.84 83.29 65.77 -17.37 84.25 65.22 -15.35 83.01 65.57 -14.55 84.28 65.89 3 0 21.48-999 ?-999 ?-999 ? CH3 ACT A 201 mARG.A 8 -17.51 82.44 66.54 -16.96 81.71 66.94 -19.32 82.76 68.23 -19.42 81.77 68.96 -18.94 82.61 66.76 -19.70 81.43 66.15 2 0 18.39-999 ?-999 ?-999 ? CH3 ACT A 201 mPRO.A 9 -19.52 84.00 68.68 -19.40 84.72 68.00 -21.36 83.93 70.30 -22.14 83.88 69.35 -19.89 84.27 70.07 -19.62 85.77 70.21 3 0 19.10-999 ?-999 ?-999 ? CH3 ACT A 201 mPRO.A 10 -21.76 83.71 71.57 -22.73 83.50 71.60 -19.81 82.71 72.80 -19.95 81.62 72.24 -20.93 83.75 72.78 -21.94 83.49 73.89 3 0 18.66-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU.A 11 -18.71 83.06 73.46 -18.75 83.97 73.87 -17.45 81.60 74.97 -17.82 82.24 75.95 -17.55 82.18 73.56 -16.28 82.97 73.25 3 0 20.23-999 ?-999 ?-999 ? CH3 ACT A 201 mPRO.A 12 -16.95 80.36 75.10 -16.68 79.92 74.24 -15.60 80.29 77.16 -14.70 80.86 76.54 -16.81 79.73 76.42 -16.64 78.26 76.07 3 0 20.61-999 ?-999 ?-999 ? CH3 ACT A 201 mPRO.A 13 -15.57 80.16 78.50 -14.74 80.55 78.89 -17.85 80.41 79.42 -17.76 81.64 79.40 -16.60 79.53 79.34 -15.89 79.38 80.68 3 0 22.15-999 ?-999 ?-999 ? CH3 ACT A 201 mPHE.A 14 -19.01 79.77 79.52 -18.92 78.77 79.56 -20.76 80.88 80.95 -20.34 80.33 81.97 -20.28 80.48 79.57 -21.37 79.62 78.92 3 0 20.25-999 ?-999 ?-999 ? CH3 ACT A 201 mTHR~A 15 -21.66 81.86 80.96 -21.85 82.23 80.05 -23.74 81.91 81.91 -24.05 81.45 80.81 -22.30 82.34 82.17 -22.24 83.88 82.29 2 0 21.83-999 ?-999 ?-999 ? CH3 ACT A 201 mARG~A 16 -24.62 82.05 82.89 -24.27 82.42 83.75 -26.55 82.47 81.49 -27.17 81.94 80.57 -26.00 81.66 82.66 -26.86 81.91 83.90 2 0 20.31-999 ?-999 ?-999 ? CH3 ACT A 201 mGLU~A 17 -26.29 83.78 81.53 -25.75 84.06 82.32 -26.24 84.35 79.09 -27.03 84.26 78.15 -26.75 84.69 80.49 -26.33 86.12 80.85 2 0 20.45-999 ?-999 ?-999 ? CH3 ACT A 201 mSER~A 18 -24.93 84.15 78.95 -24.39 84.22 79.79 -24.78 82.44 77.17 -24.87 82.19 75.97 -24.38 83.84 77.64 -22.85 84.00 77.63 2 0 18.98-999 ?-999 ?-999 ? CH3 ACT A 201 mALA~A 19 -25.02 81.53 78.11 -24.88 81.84 79.05 -26.83 80.28 77.11 -27.11 79.67 76.08 -25.44 80.18 77.74 -25.49 79.27 78.96 2 0 16.14-999 ?-999 ?-999 ? CH3 ACT A 201 mILE~A 20 -27.71 81.06 77.73 -27.37 81.49 78.57 -29.00 81.90 75.83 -29.76 81.54 74.93 -29.06 81.24 77.21 -29.93 82.09 78.17 3 0 15.25-999 ?-999 ?-999 ? CH3 ACT A 201 mGLU~A 21 -28.09 82.85 75.65 -27.53 83.05 76.46 -27.47 82.51 73.32 -28.00 82.46 72.21 -27.95 83.51 74.36 -26.98 84.69 74.46 2 0 15.72-999 ?-999 ?-999 ? CH3 ACT A 201 mLYS~A 22 -26.46 81.72 73.68 -26.13 81.88 74.61 -27.01 79.79 72.28 -27.09 79.47 71.10 -25.90 80.72 72.77 -24.82 79.91 73.50 2 0 13.58-999 ?-999 ?-999 ? CH3 ACT A 201 mILE~A 23 -27.86 79.37 73.21 -27.67 79.72 74.13 -30.00 79.12 71.97 -30.49 78.49 71.04 -28.97 78.47 72.90 -29.67 78.01 74.20 3 0 10.60-999 ?-999 ?-999 ? CH3 ACT A 201 mARG~A 24 -30.32 80.39 72.23 -29.84 80.79 73.01 -30.80 81.28 69.98 -31.56 81.13 69.02 -31.30 81.11 71.42 -31.58 82.49 72.03 2 0 11.64-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU~A 25 -29.51 81.59 69.84 -29.01 81.70 70.69 -28.97 80.42 67.76 -29.23 80.40 66.55 -28.94 81.75 68.51 -27.50 82.26 68.63 3 0 12.05-999 ?-999 ?-999 ? CH3 ACT A 201 mALA~A 26 -28.71 79.33 68.47 -28.51 79.50 69.44 -30.14 77.67 67.42 -30.37 77.17 66.31 -28.72 78.00 67.87 -28.24 76.96 68.88 2 0 8.61-999 ?-999 ?-999 ? CH3 ACT A 201 mGLU~A 27 -31.11 77.94 68.29 -30.79 78.32 69.16 -32.88 78.46 66.70 -33.52 77.91 65.80 -32.51 77.70 67.97 -33.40 78.15 69.13 2 0 7.37-999 ?-999 ?-999 ? CH3 ACT A 201 mASP~A 28 -32.49 79.73 66.63 -31.99 80.07 67.43 -32.19 79.88 64.21 -32.82 79.82 63.15 -32.79 80.53 65.45 -32.24 81.95 65.60 2 0 10.30-999 ?-999 ?-999 ? CH3 ACT A 201 mGLY~A 29 -30.97 79.36 64.36 -30.57 79.46 65.27 -31.07 77.50 62.75 -31.35 77.38 61.56 -30.30 78.71 63.24-999.99-999.99-999.99 1 0 9.49-999 ?-999 ?-999 ? CH3 ACT A 201 mTRP~A 30 -31.42 76.59 63.66 -31.15 76.79 64.60 -33.54 75.76 62.71 -34.06 75.09 61.81 -32.15 75.41 63.23 -32.24 74.39 64.38 3 0 -6.39-999 ?-999 ?-999 ? CH3 ACT A 201s mASN~A 31 -34.15 76.82 63.23 -33.64 77.31 63.94 -35.42 77.78 61.32 -36.46 78.05 60.72 -35.47 77.21 62.74 -36.15 78.19 63.69 2 0 8.53-999 ?-999 ?-999 ? O ACT A 201 mSER.A 32 -34.21 77.97 60.78 -33.44 77.75 61.38 -34.18 77.27 58.47 -34.42 77.43 57.27 -34.08 78.47 59.42 -32.74 79.17 59.20 2 0 11.05-999 ?-999 ?-999 ? O ACT A 201 mARG.A 33 -33.97 76.07 59.01 -33.78 76.10 60.00 -33.09 74.90 57.03 -33.35 74.33 55.98 -34.03 74.84 58.23 -35.47 74.59 57.76 2 0 9.18-999 ?-999 ?-999 ? O ACT A 201 mASP~A 34 -31.97 75.59 57.23 -31.89 75.96 58.16 -29.68 75.01 56.59 -28.89 75.46 57.41 -30.95 75.79 56.20 -30.67 77.29 56.10 2 0 11.80-999 ?-999 ?-999 ? O ACT A 201 mPRO~A 35 -29.48 73.82 55.99 -30.19 73.56 55.33 -26.96 73.71 56.26 -26.15 73.54 57.17 -28.31 72.98 56.27 -28.41 71.89 55.20 3 0 11.52-999 ?-999 ?-999 ? O ACT A 201 mGLU~A 36 -26.72 74.50 55.22 -27.46 74.55 54.55 -25.28 76.21 56.27 -24.26 76.17 56.96 -25.46 75.24 55.10 -25.42 75.99 53.77 2 0 14.78-999 ?-999 ?-999 ? O ACT A 201 mARG~A 37 -26.27 77.06 56.51 -27.05 76.98 55.88 -25.93 77.34 58.94 -25.04 77.73 59.68 -26.18 78.02 57.60 -27.47 78.85 57.69 2 0 13.84-999 ?-999 ?-999 ? CH3 ACT A 201 mVAL~A 38 -26.72 76.31 59.24 -27.40 76.09 58.54 -25.22 74.92 60.64 -24.60 74.98 61.71 -26.58 75.60 60.50 -27.70 74.54 60.67 3 0 10.41-999 ?-999 ?-999 ? CH3 ACT A 201 mSER~A 39 -24.74 74.30 59.56 -25.33 74.37 58.76 -22.27 74.46 59.99 -21.29 73.96 60.54 -23.46 73.59 59.60 -23.18 72.94 58.24 2 0 12.32-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU~A 40 -22.35 75.76 59.71 -23.21 76.04 59.28 -21.03 76.89 61.52 -20.01 77.42 61.93 -21.26 76.67 60.02 -21.49 78.02 59.34 3 0 14.85-999 ?-999 ?-999 ? CH3 ACT A 201 mALA.A 41 -21.99 76.46 62.33 -22.78 76.04 61.88 -21.04 75.49 64.39 -20.73 75.51 65.58 -21.87 76.61 63.78 -23.26 76.64 64.42 2 0 12.91-999 ?-999 ?-999 ? CH3 ACT A 201 mTYR^A 42 -20.67 74.51 63.57 -20.95 74.64 62.62 -18.49 73.34 63.50 -18.23 73.87 62.42 -19.91 73.36 64.05 -20.66 72.08 63.67 3 0 13.46-999 ?-999 ?-999 ? CH3 ACT A 201 mTHR^A 43 -17.57 72.74 64.25 -17.91 72.36 65.11 -16.08 71.83 62.53 -16.97 71.04 62.23 -16.17 72.65 63.81 -15.27 72.00 64.88 2 0 16.95-999 ?-999 ?-999 ? OXT ACT A 201 mLEU^A 44 -15.01 72.04 61.77 -14.37 72.73 62.13 -14.76 69.81 60.76 -15.18 69.03 59.90 -14.81 71.32 60.52 -13.52 71.77 59.84 3 0 18.49-999 ?-999 ?-999 ? OXT ACT A 202 mASP^A 45 -14.25 69.42 61.92 -13.95 70.16 62.51 -15.11 67.68 63.43 -14.80 66.87 64.30 -14.16 68.01 62.28 -12.72 67.64 62.66 2 0 15.44-999 ?-999 ?-999 ? OXT ACT A 202 mTHR^A 46 -16.28 68.32 63.41 -16.41 68.93 62.63 -17.67 66.64 64.59 -17.72 65.91 63.60 -17.27 68.11 64.46 -18.53 68.98 64.19 2 0 13.00-999 ?-999 ?-999 ? OXT ACT A 202 mGLN^A 47 -17.92 66.22 65.82 -17.82 66.93 66.52 -19.73 64.84 66.67 -20.01 65.48 67.68 -18.31 64.85 66.12 -17.36 64.24 67.15 2 0 9.25-999 ?-999 ?-999 ? OXT ACT A 202 mTRP^A 48 -20.61 64.11 65.99 -20.23 63.63 65.21 -22.58 62.65 66.53 -22.16 61.72 65.85 -22.02 64.04 66.38 -22.92 64.64 65.30 3 0 7.96-999 ?-999 ?-999 ? OXT ACT A 202 mARG^A 49 -23.55 62.53 67.42 -23.67 63.33 68.01 -25.73 61.97 67.65 -26.00 62.69 68.61 -24.36 61.33 67.50 -24.11 60.41 68.70 2 0 -5.90-999 ?-999 ?-999 ? O ACT A 202s mASN^A 50 -26.58 61.75 66.65 -26.18 61.21 65.90 -28.80 61.01 66.58 -28.81 60.31 65.56 -27.94 62.26 66.64 -28.17 63.14 65.41 2 0 7.25-999 ?-999 ?-999 ? OXT ACT A 201 mARG.A 51 -29.51 60.72 67.67 -29.44 61.40 68.40 -29.34 58.33 67.59 -28.36 58.23 68.32 -30.31 59.50 67.76 -31.41 59.48 66.68 2 0 8.55-999 ?-999 ?-999 ? O ACT A 202 mALA.A 52 -29.58 57.46 66.61 -30.39 57.64 66.07 -27.74 56.55 65.22 -27.14 55.60 64.71 -28.67 56.33 66.41 -29.48 55.05 66.20 2 0 7.65-999 ?-999 ?-999 ? O2 EDO A 302 mGLU^A 53 -27.61 57.81 64.80 -28.14 58.47 65.33 -25.54 58.98 64.08 -25.62 59.81 64.99 -26.77 58.17 63.66 -27.60 58.98 62.67 2 0 6.94-999 ?-999 ?-999 ? O2 EDO A 302 mPHE^A 54 -24.42 58.73 63.42 -24.50 58.03 62.71 -22.70 60.27 62.52 -22.96 59.93 61.37 -23.18 59.44 63.71 -22.06 58.46 64.10 3 0 -6.41-999 ?-999 ?-999 ? O2 EDO A 302s mALA^A 55 -22.01 61.37 62.83 -21.93 61.52 63.81 -20.04 62.57 62.35 -19.86 62.75 63.56 -21.44 62.27 61.83 -22.27 63.55 61.72 2 0 9.30-999 ?-999 ?-999 ? O1 EDO A 302 mHIS.A 56 -19.06 62.63 61.46 -19.33 62.50 60.51 -16.99 64.10 61.37 -15.79 64.29 61.58 -17.69 62.86 61.90 -16.84 61.62 61.62 3 0 9.95-999 ?-999 ?-999 ? O1 EDO A 302 mASN~A 57 -17.75 64.94 60.67 -18.69 64.63 60.53 -18.38 67.10 59.79 -19.53 66.67 59.81 -17.22 66.20 60.17 -16.25 65.99 58.99 2 0 13.73-999 ?-999 ?-999 ? O1 EDO A 302 mARG~A 58 -18.09 68.36 59.48 -17.12 68.59 59.51 -19.94 68.88 57.91 -21.16 69.08 57.86 -19.14 69.30 59.14 -18.54 70.69 58.91 2 0 15.24-999 ?-999 ?-999 ? OXT ACT A 201 mGLU~A 59 -19.27 68.31 56.92 -18.29 68.21 57.08 -20.99 66.79 55.99 -22.09 66.82 55.45 -19.95 67.87 55.70 -18.93 67.36 54.67 2 0 16.59-999 ?-999 ?-999 ? OXT ACT A 201 mGLU~A 60 -20.63 65.83 56.84 -19.70 65.91 57.21 -22.72 65.34 57.98 -23.86 64.93 57.83 -21.56 64.76 57.18 -20.86 63.65 57.97 2 0 13.65-999 ?-999 ?-999 ? O2 EDO A 302 mALA~A 61 -22.42 66.32 58.84 -21.45 66.56 58.89 -24.42 67.67 58.67 -25.65 67.56 58.79 -23.47 66.96 59.63 -22.85 67.97 60.60 2 0 11.42-999 ?-999 ?-999 ? OXT ACT A 201 mLYS~A 62 -23.87 68.38 57.69 -22.87 68.39 57.69 -25.56 68.12 55.91 -26.72 68.41 55.61 -24.69 69.09 56.72 -23.81 69.91 55.76 2 0 12.67-999 ?-999 ?-999 ? OXT ACT A 201 mALA~A 63 -25.00 66.96 55.56 -24.05 66.84 55.85 -26.93 65.47 55.64 -28.04 65.27 55.13 -25.75 65.96 54.80 -24.85 64.81 54.40 2 0 13.86-999 ?-999 ?-999 ? OXT ACT A 201 mPHE~A 64 -26.68 65.28 56.93 -25.74 65.46 57.20 -28.85 65.87 57.91 -30.03 65.52 57.88 -27.72 64.84 57.85 -27.15 64.64 59.26 3 0 10.60-999 ?-999 ?-999 ? OXT ACT A 201 mLEU~A 65 -28.48 67.15 58.01 -27.49 67.30 58.03 -30.30 68.29 56.79 -31.50 68.60 56.83 -29.48 68.21 58.08 -28.79 69.55 58.35 3 0 8.82-999 ?-999 ?-999 ? O ACT A 201 mTHR~A 66 -29.66 68.02 55.66 -28.69 67.80 55.77 -31.42 66.95 54.36 -32.54 67.17 53.90 -30.35 68.05 54.38 -29.35 67.85 53.22 2 0 11.82-999 ?-999 ?-999 ? O ACT A 201 mARG~A 67 -31.08 65.77 54.86 -30.13 65.71 55.19 -33.13 65.03 55.92 -34.31 64.79 55.67 -32.04 64.68 54.92 -31.36 63.37 55.36 2 0 11.74-999 ?-999 ?-999 ? O ACT A 201 mLYS~A 68 -32.73 65.60 57.05 -31.74 65.75 57.09 -34.81 66.83 57.66 -35.97 66.49 57.89 -33.65 65.97 58.12 -32.89 66.71 59.23 2 0 -8.12-999 ?-999 ?-999 ? O ACT A 201s mTRP~A 69 -34.51 67.95 57.01 -33.54 68.12 56.86 -36.26 68.49 55.27 -37.14 69.21 54.80 -35.58 68.84 56.59 -35.08 70.29 56.62 3 0 9.08-999 ?-999 ?-999 ? O ACT A 201 mALA~A 70 -35.86 67.37 54.69 -35.10 66.90 55.13 -37.61 65.96 54.01 -38.59 65.68 53.32 -36.52 66.89 53.48 -35.54 66.12 52.61 2 0 11.99-999 ?-999 ?-999 ? C2 EDO A 301 mLYS~A 71 -37.43 65.52 55.26 -36.60 65.88 55.68 -39.27 65.25 56.96 -40.47 64.95 57.00 -38.35 64.60 55.93 -37.54 63.50 56.64 2 0 8.26-999 ?-999 ?-999 ? C2 EDO A 301 mGLU~A 72 -38.71 66.10 57.80 -37.73 66.24 57.67 -40.03 68.08 58.27 -39.36 69.11 58.25 -39.48 66.78 58.84 -38.59 67.03 60.06 2 0 8.42-999 ?-999 ?-999 ? C1 EDO A 301 mLEU^A 73 -41.27 68.00 57.79 -41.68 67.10 57.90 -42.61 70.09 58.16 -43.12 69.67 59.20 -41.95 69.13 57.16 -43.00 68.59 56.18 3 0 8.14-999 ?-999 ?-999 ? CH3 ACT A 203 mASP^A 74 -42.60 71.38 57.82 -42.17 71.57 56.94 -42.60 72.36 60.09 -43.31 72.47 61.08 -43.18 72.42 58.68 -44.71 72.29 58.72 2 0 7.70-999 ?-999 ?-999 ? OXT ACT A 203 mTYR^A 75 -41.29 72.19 60.14 -40.87 72.15 59.23 -40.44 73.40 62.16 -40.07 74.44 61.62 -40.52 72.10 61.37 -39.11 71.60 61.00 3 0 -8.18-999 ?-999 ?-999 ? O ACT A 201s mARG^A 76 -40.80 73.34 63.44 -41.12 72.43 63.71 -40.08 73.98 65.65 -40.51 72.98 66.22 -40.75 74.48 64.37 -42.15 75.00 64.68 2 0 8.55-999 ?-999 ?-999 ? O ACT A 201 mLEU^A 77 -39.06 74.71 66.10 -38.89 75.54 65.56 -38.17 75.33 68.41 -38.17 76.54 68.19 -38.27 74.33 67.26 -36.85 74.02 66.79 3 0 6.80-999 ?-999 ?-999 ? O ACT A 201 mILE^A 78 -38.06 74.80 69.62 -38.13 73.81 69.64 -36.83 74.91 71.69 -37.00 73.74 72.04 -37.87 75.62 70.82 -39.14 75.79 71.67 3 0 8.25-999 ?-999 ?-999 ? CH3 ACT A 201 mLYS^A 79 -35.74 75.62 72.00 -35.74 76.54 71.61 -34.67 75.86 74.18 -35.15 76.99 74.25 -34.66 75.11 72.84 -33.28 75.36 72.20 2 0 -7.68-999 ?-999 ?-999 ? CH3 ACT A 201s mGLU^A 80 -34.14 75.23 75.22 -33.80 74.31 75.03 -32.92 75.31 77.35 -32.60 74.12 77.30 -34.08 75.86 76.53 -35.38 75.66 77.30 2 0 10.97-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU^A 81 -32.28 76.19 78.12 -32.65 77.12 78.07 -31.58 74.87 80.08 -32.68 75.00 80.63 -31.16 75.81 78.96 -30.53 77.06 79.59 3 0 13.10-999 ?-999 ?-999 ? CH3 ACT A 201 mTRP^A 82 -30.72 73.90 80.39 -29.92 73.84 79.80 -29.85 73.31 82.52 -30.12 73.67 83.66 -30.97 73.01 81.52 -30.90 71.53 81.15 3 0 14.72-999 ?-999 ?-999 ? CH3 ACT A 201 mALA^A 83 -28.61 73.14 82.07 -28.56 72.84 81.12 -26.24 73.70 82.01 -26.26 73.44 80.81 -27.44 73.39 82.90 -27.14 72.16 83.76 2 0 16.88-999 ?-999 ?-999 ? CH3 ACT A 201 mPHE^A 84 -25.19 74.27 82.60 -25.30 74.45 83.58 -22.79 74.54 82.76 -22.90 74.77 83.97 -24.00 74.60 81.85 -24.11 76.00 81.23 3 0 17.59-999 ?-999 ?-999 ? CH3 ACT A 201 mTHR^A 85 -21.64 74.21 82.19 -21.70 74.01 81.21 -19.25 74.36 82.01 -19.03 73.59 81.08 -20.41 74.13 82.96 -20.21 72.77 83.63 2 0 18.36-999 ?-999 ?-999 ? O ACT A 202 mASP.A 86 -18.50 75.43 82.26 -18.79 75.97 83.06 -17.76 75.89 79.97 -18.59 76.72 79.63 -17.36 75.77 81.44 -16.25 74.73 81.62 2 0 19.72-999 ?-999 ?-999 ? O ACT A 202 mASN.A 87 -17.18 75.05 79.11 -16.55 74.40 79.53 -18.58 74.13 77.25 -18.77 73.89 76.06 -17.48 75.09 77.68 -16.21 74.81 76.88 2 0 17.74-999 ?-999 ?-999 ? O ACT A 202 mARG^A 88 -19.31 73.59 78.23 -19.06 73.88 79.15 -21.77 73.21 78.29 -21.93 73.92 79.28 -20.40 72.66 77.93 -20.20 71.35 78.69 2 0 14.80-999 ?-999 ?-999 ? O ACT A 202 mILE^A 89 -22.76 72.89 77.47 -22.48 72.34 76.68 -25.03 72.09 77.56 -24.80 71.25 76.69 -24.13 73.31 77.73 -24.58 74.42 76.75 3 0 13.92-999 ?-999 ?-999 ? CH3 ACT A 201 mALA^A 90 -26.02 71.98 78.43 -26.04 72.72 79.12 -28.31 71.59 78.04 -28.76 72.48 78.76 -27.00 70.90 78.40 -27.10 70.23 79.75 2 0 12.61-999 ?-999 ?-999 ? CH3 ACT A 201 mVAL^A 91 -28.91 71.16 76.93 -28.44 70.39 76.49 -31.32 70.82 76.29 -31.16 69.66 75.91 -30.13 71.76 76.41 -29.86 72.35 75.00 3 0 9.71-999 ?-999 ?-999 ? CH3 ACT A 201 mARG^A 92 -32.51 71.33 76.60 -32.47 72.28 76.93 -34.46 71.24 75.29 -34.32 72.44 75.07 -33.75 70.58 76.46 -34.64 70.71 77.70 2 0 9.39-999 ?-999 ?-999 ? CH3 ACT A 201 mTYR^A 93 -35.22 70.47 74.52 -35.25 69.50 74.77 -37.08 70.22 72.91 -37.26 69.07 73.32 -35.92 71.06 73.40 -34.97 71.34 72.23 3 0 -7.09-999 ?-999 ?-999 ? CH3 ACT A 201s mALA^A 94 -37.87 70.82 72.03 -37.63 71.77 71.83 -39.24 70.78 70.07 -39.04 71.98 69.89 -39.00 70.14 71.43 -40.24 70.27 72.30 2 0 7.65-999 ?-999 ?-999 ? CH3 ACT A 201 mTYR^A 95 -39.63 69.96 69.10 -39.67 68.99 69.36 -41.17 69.74 67.25 -41.34 68.54 67.46 -39.95 70.46 67.79 -38.74 70.37 66.83 3 0 -6.41-999 ?-999 ?-999 ? O ACT A 201s mGLU^A 96 -42.05 70.50 66.60 -41.81 71.47 66.55 -43.06 69.89 64.52 -42.40 70.75 63.95 -43.25 69.92 66.03 -44.49 70.74 66.42 2 0 9.22-999 ?-999 ?-999 ? O ACT A 201 mTRP^A 97 -43.65 68.87 63.90 -44.17 68.27 64.50 -44.48 67.60 62.03 -45.16 66.99 62.85 -43.51 68.68 62.47 -42.09 68.21 62.15 3 0 -8.44-999 ?-999 ?-999 ? O ACT A 203s mHIS^A 98 -44.54 67.36 60.72 -43.97 67.96 60.16 -44.65 65.64 59.04 -43.78 66.25 58.41 -45.38 66.30 60.19 -46.74 66.85 59.71 3 0 -5.53-999 ?-999 ?-999 ? O ACT A 203s mASP.A 99 -44.98 64.38 58.77 -45.67 63.98 59.38 -45.25 63.86 56.44 -46.28 64.54 56.51 -44.36 63.68 57.66 -44.15 62.19 57.97 2 0 6.65-999 ?-999 ?-999 ? O ACT A 203 mASP.A 100 -44.85 63.28 55.31 -44.00 62.77 55.37 -46.80 62.43 53.98 -47.31 62.18 52.88 -45.66 63.43 54.11 -44.77 63.42 52.85 2 0 6.57-999 ?-999 ?-999 ? O ACT A 203 mSER.A 101 -47.22 61.88 55.12 -46.69 62.14 55.92 -49.42 61.64 56.02 -50.48 61.06 56.28 -48.36 60.96 55.15 -47.97 59.61 55.76 2 0 6.77-999 ?-999 ?-999 ? O ACT A 203 mGLY.A 102 -49.13 62.86 56.46 -48.23 63.20 56.19 -49.98 63.39 58.77 -50.81 63.92 59.52 -50.08 63.60 57.27-999.99-999.99-999.99 1 0 -3.56-999 ?-999 ?-999 ? O ACT A 203s mASN.A 103 -48.99 62.64 59.22 -48.38 62.28 58.51 -48.04 63.50 61.32 -46.91 63.79 60.94 -48.82 62.38 60.64 -48.04 61.08 60.88 2 0 5.95-999 ?-999 ?-999 ? O ACT A 203 mTRP^A 104 -48.65 64.12 62.32 -49.59 63.82 62.51 -47.28 64.55 64.27 -47.74 63.55 64.83 -47.97 65.17 63.07 -48.96 66.23 63.57 3 0 -6.43-999 ?-999 ?-999 ? O ACT A 203s mPHE^A 105 -46.16 65.14 64.67 -45.89 65.94 64.12 -44.86 65.82 66.63 -44.67 66.93 66.12 -45.41 64.67 65.82 -44.17 63.85 65.41 3 0 7.44-999 ?-999 ?-999 ? O1 EDO A 301 mARG^A 106 -44.62 65.56 67.91 -44.95 64.68 68.24 -42.74 65.69 69.17 -42.91 64.60 69.74 -43.93 66.53 68.74 -44.71 66.99 69.97 2 0 9.68-999 ?-999 ?-999 ? O1 EDO A 301 mSER^A 107 -41.55 66.17 68.86 -41.56 67.04 68.36 -39.71 66.13 70.41 -39.57 67.36 70.44 -40.35 65.45 69.21 -39.38 65.42 68.03 2 0 8.22-999 ?-999 ?-999 ? O ACT A 201 mTYR^A 108 -39.35 65.33 71.40 -39.54 64.36 71.24 -37.25 65.46 72.60 -36.91 64.29 72.40 -38.72 65.83 72.62 -39.39 65.22 73.85 3 0 8.98-999 ?-999 ?-999 ? OXT ACT A 201 mGLY^A 109 -36.39 66.44 72.81 -36.79 67.34 72.97 -34.17 66.72 73.94 -34.58 67.65 74.64 -34.97 66.16 72.79-999.99-999.99-999.99 1 0 6.82-999 ?-999 ?-999 ? OXT ACT A 201 mASN^A 110 -33.00 66.11 74.14 -32.87 65.33 73.53 -30.73 66.47 74.33 -30.36 65.42 73.81 -32.02 66.51 75.14 -31.91 65.50 76.29 2 0 8.43-999 ?-999 ?-999 ? OXT ACT A 201 mGLU^A 111 -30.07 67.62 74.19 -30.49 68.41 74.63 -27.74 68.29 74.33 -27.99 69.29 75.03 -28.82 67.67 73.45 -28.99 68.46 72.15 2 0 7.42-999 ?-999 ?-999 ? OXT ACT A 201 mASN^A 112 -26.56 67.69 74.32 -26.52 66.89 73.72 -24.36 68.65 74.16 -23.97 67.95 73.22 -25.44 68.16 75.11 -24.96 67.02 76.01 2 0 9.53-999 ?-999 ?-999 ? O ACT A 202 mTRP^A 113 -23.93 69.89 74.39 -24.32 70.30 75.21 -21.62 70.85 74.19 -21.56 71.18 75.37 -22.97 70.56 73.54 -23.53 71.91 73.09 3 0 11.50-999 ?-999 ?-999 ? O ACT A 202 mGLU^A 114 -20.56 70.77 73.39 -20.77 70.48 72.46 -18.58 71.99 72.80 -18.47 71.61 71.63 -19.21 71.08 73.86 -18.39 69.81 74.05 2 0 12.77-999 ?-999 ?-999 ? O ACT A 202 mPHE^A 115 -18.17 73.18 73.22 -18.29 73.33 74.20 -16.09 74.39 72.41 -15.51 74.25 73.48 -17.59 74.18 72.31 -18.27 75.53 72.56 3 0 16.20-999 ?-999 ?-999 ? O ACT A 202 mASP.A 116 -15.48 74.74 71.28 -16.07 74.79 70.47 -13.89 76.49 71.67 -14.88 77.18 71.91 -14.05 75.02 71.28 -13.42 74.73 69.90 2 0 18.44-999 ?-999 ?-999 ? OXT ACT A 202 mGLU.A 117 -12.65 76.96 71.74 -11.95 76.30 71.49 -13.02 79.41 71.26 -13.29 80.52 71.74 -12.39 78.33 72.14 -10.88 78.55 72.23 2 0 22.14-999 ?-999 ?-999 ? OXT ACT A 202 mGLN.A 118 -13.26 79.10 69.99 -13.01 78.16 69.74 -15.37 80.03 69.00 -15.98 80.66 68.13 -13.85 80.06 69.06 -13.27 79.85 67.66 2 0 21.25-999 ?-999 ?-999 ? CH3 ACT A 201 mGLY.A 119 -15.99 79.29 69.91 -15.39 78.82 70.56 -18.07 78.24 68.96 -19.30 78.20 68.84 -17.44 79.22 69.94-999.99-999.99-999.99 1 0 17.82-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU.A 120 -17.26 77.45 68.27 -16.28 77.59 68.45 -18.03 75.17 68.11 -17.26 74.83 69.01 -17.78 76.45 67.33 -16.79 76.18 66.21 3 0 16.07-999 ?-999 ?-999 ? CH3 ACT A 201 mMETA 121 -19.09 74.44 67.78 -19.64 74.80 67.02 -18.58 72.02 68.00 -18.73 71.60 66.85 -19.39 73.22 68.51 -20.88 72.88 68.46 2 0 13.65-999 ?-999 ?-999 ? CH3 ACT A 201 mALA.A 122 -17.74 71.48 68.88 -17.75 71.93 69.78 -17.57 69.00 68.74 -17.26 68.03 68.04 -16.88 70.35 68.54 -15.61 70.41 69.38 2 0 13.41-999 ?-999 ?-999 ? OXT ACT A 202 mARG.A 123 -18.48 68.93 69.70 -18.62 69.78 70.21 -20.67 67.96 70.22 -21.02 68.89 70.94 -19.20 67.69 69.96 -18.60 66.95 71.17 2 0 9.97-999 ?-999 ?-999 ? OXT ACT A 202 mARG.A 124 -21.52 67.14 69.60 -21.07 66.45 69.03 -23.55 65.87 70.01 -23.41 64.97 69.18 -22.96 67.25 69.75 -23.60 67.85 68.49 2 0 -8.76-999 ?-999 ?-999 ? O ACT A 202s mPHE.A 125 -24.18 65.70 71.16 -24.18 66.51 71.75 -26.29 64.72 71.69 -26.69 65.37 72.66 -24.81 64.43 71.52 -24.24 63.90 72.83 3 0 -5.67-999 ?-999 ?-999 ? O ACT A 202s mALA.A 126 -27.11 64.26 70.74 -26.67 63.75 70.01 -29.35 63.24 70.86 -29.11 62.31 70.09 -28.54 64.52 70.82 -28.98 65.37 69.63 2 0 6.48-999 ?-999 ?-999 ? OXT ACT A 201 mCYH.A 127 -30.30 63.19 71.79 -30.34 64.01 72.37 -32.58 62.65 71.78 -32.90 63.67 72.39 -31.19 62.06 71.95 -31.02 61.42 73.32 2 0 7.97-999 ?-999 ?-999 ? OXT ACT A 201 mILE.A 128 -33.39 62.02 70.94 -33.01 61.17 70.56 -35.77 61.45 70.56 -35.52 60.38 70.00 -34.72 62.54 70.64 -34.69 63.26 69.27 3 0 -7.18-999 ?-999 ?-999 ? OXT ACT A 201s mASN.A 129 -36.95 61.72 71.11 -37.01 62.61 71.56 -39.26 61.45 70.45 -39.46 62.65 70.63 -38.04 60.77 71.04 -38.33 60.18 72.42 2 0 8.89-999 ?-999 ?-999 ? O1 EDO A 301 mASP.A 130 -40.06 60.67 69.74 -39.81 59.71 69.74 -42.57 60.76 69.53 -42.81 59.58 69.72 -41.21 61.20 69.03 -41.07 60.81 67.56 2 0 6.49-999 ?-999 ?-999 ? O1 EDO A 301 mMETA 131 -43.46 61.73 69.72 -43.12 62.65 69.53 -45.82 61.86 69.11 -45.88 63.03 68.71 -44.81 61.44 70.18 -45.10 62.18 71.48 2 0 8.54-999 ?-999 ?-999 ? O1 EDO A 301 mPRO.A 132 -46.62 60.90 68.61 -46.47 59.99 68.98 -48.66 62.15 68.22 -49.07 61.94 69.36 -47.62 61.24 67.60 -48.21 59.88 67.23 3 0 8.35-999 ?-999 ?-999 ? O1 EDO A 301 mILE.A 133 -49.07 63.19 67.49 -48.63 63.26 66.60 -51.07 64.44 66.89 -50.78 64.25 65.70 -50.08 64.12 67.99 -49.47 65.46 68.46 3 0 11.10-999 ?-999 ?-999 ? O ACT A 203 mLYS~A 134 -52.24 64.93 67.28 -52.37 64.98 68.27 -52.89 66.78 65.98 -52.31 67.49 66.82 -53.24 65.33 66.31 -54.64 65.24 66.90 2 0 9.73-999 ?-999 ?-999 ? O ACT A 203 mALA~A 135 -53.22 67.23 64.78 -53.68 66.56 64.19 -53.47 69.61 65.40 -52.86 70.65 65.63 -52.93 68.60 64.38 -53.51 68.88 63.01 2 0 7.37-999 ?-999 ?-999 ? OXT ACT A 203 mGLN~A 136 -54.61 69.30 66.00 -55.00 68.42 65.73 -54.40 70.32 68.27 -54.63 71.23 69.07 -55.21 70.20 66.98 -56.65 69.78 67.31 2 0 10.60-999 ?-999 ?-999 ? OXT ACT A 203 mGLU~A 137 -53.45 69.42 68.46 -53.37 68.74 67.73 -51.36 70.28 69.48 -50.60 70.48 70.43 -52.61 69.43 69.66 -52.18 68.01 70.03 2 0 12.30-999 ?-999 ?-999 ? OXT ACT A 203 mARG~A 138 -51.13 70.77 68.26 -51.82 70.53 67.58 -49.89 72.82 68.89 -50.90 73.49 69.11 -49.96 71.59 67.99 -49.96 72.06 66.53 2 0 10.57-999 ?-999 ?-999 ? OXT ACT A 203 mLYS.A 139 -48.69 73.12 69.38 -47.96 72.49 69.12 -47.67 75.38 69.56 -47.69 76.53 69.99 -48.50 74.28 70.24 -47.81 73.87 71.55 2 0 13.57-999 ?-999 ?-999 ? OXT ACT A 203 mPHE.A 140 -46.95 75.02 68.50 -47.04 74.06 68.24 -46.79 76.44 66.49 -47.03 75.63 65.60 -46.11 75.99 67.79 -44.74 75.38 67.46 3 0 12.69-999 ?-999 ?-999 ? OXT ACT A 203 mHIS.A 141 -47.08 77.74 66.37 -46.77 78.31 67.13 -47.20 79.48 64.47 -47.82 80.00 63.55 -47.78 78.25 65.19 -49.22 78.58 65.58 3 0 11.69-999 ?-999 ?-999 ? OXT ACT A 203 mTRP.A 142 -46.01 79.93 64.88 -45.60 79.41 65.62 -44.98 80.86 62.81 -44.77 79.72 62.40 -45.41 81.11 64.25 -44.22 81.58 65.08 3 0 14.06-999 ?-999 ?-999 ? OXT ACT A 203 mPRO.A 143 -44.87 81.94 62.01 -45.08 82.82 62.43 -43.11 81.05 60.58 -42.19 81.43 61.31 -44.46 81.76 60.61 -44.36 83.20 60.10 3 0 13.71-999 ?-999 ?-999 ? OXT ACT A 203 mLEU.A 144 -42.99 80.00 59.76 -43.80 79.80 59.22 -40.53 80.16 59.68 -40.42 81.07 58.86 -41.74 79.25 59.68 -41.72 78.34 58.45 3 0 12.97-999 ?-999 ?-999 ? OXT ACT A 203 mGLY.A 145 -39.62 79.89 60.61 -39.83 79.10 61.19 -38.20 80.96 62.23 -38.68 80.21 63.08 -38.43 80.69 60.76-999.99-999.99-999.99 1 0 13.13-999 ?-999 ?-999 ? O ACT A 201 mARG.A 146 -37.50 82.04 62.55 -37.20 82.58 61.77 -38.46 82.54 64.82 -39.44 83.15 64.41 -37.21 82.38 63.94 -36.39 83.67 64.00 2 0 13.23-999 ?-999 ?-999 ? CH3 ACT A 201 mARG.A 147 -38.40 81.98 66.02 -37.55 81.48 66.21 -39.56 83.53 67.47 -38.54 84.09 67.87 -39.50 82.08 66.97 -39.27 81.13 68.16 2 0 13.56-999 ?-999 ?-999 ? CH3 ACT A 201 mPRO.A 148 -40.75 84.15 67.43 -41.50 83.61 67.07 -40.41 85.69 69.34 -40.59 84.77 70.15 -40.88 85.54 67.89 -42.38 85.80 67.75 3 0 17.26-999 ?-999 ?-999 ? CH3 ACT A 201 mASP.A 149 -39.82 86.83 69.67 -39.74 87.50 68.93 -40.50 87.00 72.02 -40.32 86.64 73.19 -39.35 87.06 71.03 -38.64 88.42 71.14 2 0 18.39-999 ?-999 ?-999 ? CH3 ACT A 201 mASP.A 150 -41.70 87.34 71.55 -41.71 87.59 70.59 -43.48 85.93 72.56 -44.43 85.74 73.32 -42.88 87.33 72.41 -43.95 88.27 71.85 2 0 20.48-999 ?-999 ?-999 ? CH3 ACT A 201 mHIS.A 151 -42.92 84.95 71.86 -42.15 85.22 71.28 -42.90 82.87 73.17 -41.70 82.89 73.43 -43.45 83.60 71.95 -43.10 82.79 70.69 3 0 17.73-999 ?-999 ?-999 ? CH3 ACT A 201 mPRO.A 152 -43.79 82.21 73.93 -44.74 82.26 73.61 -42.38 80.37 74.83 -42.41 79.76 73.75 -43.38 81.47 75.13 -44.71 80.92 75.66 3 0 17.37-999 ?-999 ?-999 ? CH3 ACT A 201 mGLY~A 153 -41.48 80.13 75.78 -41.56 80.70 76.59 -40.96 77.80 76.25 -42.11 77.70 76.67 -40.49 79.09 75.61-999.99-999.99-999.99 1 0 14.45-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU~A 154 -40.08 76.82 76.32 -39.17 77.03 75.96 -41.03 75.68 78.31 -42.05 75.06 78.62 -40.43 75.53 76.91 -39.19 74.64 76.97 3 0 13.51-999 ?-999 ?-999 ? CH3 ACT A 201 mSER~A 155 -40.42 76.53 79.14 -39.62 76.98 78.74 -42.27 77.40 80.57 -43.09 77.03 81.42 -40.89 76.76 80.50 -39.90 77.64 81.27 2 0 16.94-999 ?-999 ?-999 ? CH3 ACT A 201 mGLU~A 156 -42.53 78.37 79.70 -41.79 78.58 79.06 -44.96 78.22 79.15 -46.12 78.45 79.47 -43.82 79.06 79.71 -43.72 80.39 78.94 2 0 18.92-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU~A 157 -44.63 77.24 78.32 -43.65 77.15 78.12 -46.00 75.27 78.75 -47.10 74.72 78.72 -45.65 76.36 77.75 -45.16 75.74 76.44 3 0 17.81-999 ?-999 ?-999 ? CH3 ACT A 201 mGLY~A 158 -45.06 74.96 79.63 -44.21 75.49 79.55 -45.13 72.55 80.04 -44.84 72.40 78.85 -45.28 73.93 80.63-999.99-999.99-999.99 1 0 18.81-999 ?-999 ?-999 ? CH3 ACT A 201 mLEU.A 159 -45.32 71.52 80.87 -45.54 71.78 81.81 -46.12 69.93 79.22 -47.31 70.23 79.28 -45.20 70.14 80.41 -45.58 69.18 81.54 3 0 18.26-999 ?-999 ?-999 ? CH3 ACT A 201 mGLU.A 160 -45.55 69.42 78.13 -44.58 69.21 78.22 -46.67 67.72 76.71 -45.82 66.92 76.32 -46.32 69.19 76.92 -45.55 69.71 75.70 2 0 16.72-999 ?-999 ?-999 ? O ACT A 201 mHIS.A 161 -47.92 67.37 76.97 -48.50 68.12 77.30 -49.86 66.00 76.41 -50.54 67.02 76.54 -48.38 66.00 76.78 -48.14 65.17 78.05 3 0 17.12-999 ?-999 ?-999 ? O1 EDO A 301 mHIS.A 162 -50.35 64.87 75.93 -49.69 64.12 75.87 -52.68 65.22 76.64 -53.56 66.05 76.41 -51.75 64.75 75.53 -52.07 63.30 75.17 3 0 17.47-999 ?-999 ?-999 ? O1 EDO A 301 mALA.B 5 -39.01 58.24 100.36 -39.84 58.18 99.81 -37.78 59.62 102.00 -38.77 60.35 102.03 -37.78 58.32 101.20 -36.54 58.26 100.29 2 0 19.94-999 ?-999 ?-999 ? CH3 ACT B 201 mGLN.B 6 -36.66 59.90 102.67 -35.93 59.23 102.58 -35.42 62.00 102.96 -35.63 63.14 102.54 -36.56 61.12 103.46 -36.40 60.78 104.96 2 0 22.35-999 ?-999 ?-999 ? CH3 ACT B 201 mVAL.B 7 -34.21 61.46 102.99 -34.18 60.52 103.34 -32.04 61.23 101.92 -31.76 60.16 102.46 -33.03 62.19 102.55 -32.36 62.92 103.72 3 0 21.24-999 ?-999 ?-999 ? CH3 ACT B 201 mARG.B 8 -31.51 61.63 100.77 -31.83 62.52 100.44 -29.41 61.69 99.54 -29.54 62.37 98.53 -30.54 60.81 100.05 -31.23 60.11 98.87 2 0 18.36-999 ?-999 ?-999 ? CH3 ACT B 201 mPRO.B 9 -28.27 61.69 100.26 -28.28 61.11 101.07 -26.44 61.87 98.63 -26.59 60.68 98.38 -27.12 62.50 99.85 -26.24 62.50 101.09 3 0 19.20-999 ?-999 ?-999 ? CH3 ACT B 201 mPRO.B 10 -25.66 62.66 97.87 -25.26 62.15 97.11 -26.59 64.99 97.90 -27.53 64.66 97.17 -25.38 64.09 98.07 -24.32 64.39 97.00 3 0 18.84-999 ?-999 ?-999 ? CH3 ACT B 201 mLEU.B 11 -26.55 66.14 98.56 -25.71 66.27 99.09 -27.19 68.32 97.70 -26.01 68.65 97.64 -27.63 67.11 98.50 -28.00 67.58 99.91 3 0 20.31-999 ?-999 ?-999 ? CH3 ACT B 201 mPRO.B 12 -28.14 69.01 97.05 -29.07 68.65 97.14 -27.53 71.36 97.22 -27.97 71.33 98.37 -27.78 70.19 96.27 -29.00 70.41 95.39 3 0 20.75-999 ?-999 ?-999 ? CH3 ACT B 201 mPRO.B 13 -26.79 72.39 96.78 -26.69 73.10 97.48 -24.98 71.60 95.29 -24.21 71.40 96.23 -26.19 72.52 95.45 -25.81 73.99 95.39 3 0 22.34-999 ?-999 ?-999 ? CH3 ACT B 201 mPHE.B 14 -24.82 71.04 94.10 -25.50 71.31 93.42 -22.40 70.77 93.47 -22.35 71.91 93.00 -23.73 70.12 93.84 -24.12 69.16 92.70 3 0 20.30-999 ?-999 ?-999 ? CH3 ACT B 201 mTHR~B 15 -21.33 70.03 93.72 -21.53 69.16 94.17 -19.66 69.42 92.29 -20.45 68.49 92.08 -19.99 70.45 93.36 -18.98 70.31 94.52 2 0 21.95-999 ?-999 ?-999 ? CH3 ACT B 201 mARG~B 16 -18.52 69.54 91.62 -17.96 70.33 91.86 -18.10 67.17 91.20 -18.69 66.22 90.68 -18.19 68.56 90.59 -16.87 68.92 89.90 2 0 20.07-999 ?-999 ?-999 ? CH3 ACT A 202 mGLU~B 17 -17.38 67.04 92.30 -16.95 67.89 92.63 -18.56 65.17 93.44 -18.84 64.00 93.22 -17.24 65.75 92.96 -16.25 65.83 94.14 2 0 20.44-999 ?-999 ?-999 ? CH3 ACT B 201 mSER~B 18 -19.39 65.98 94.10 -19.08 66.93 94.21 -21.62 65.13 93.46 -22.44 64.22 93.59 -20.65 65.45 94.60 -21.30 66.40 95.62 2 0 19.09-999 ?-999 ?-999 ? CH3 ACT B 201 mALA~B 19 -21.52 65.85 92.35 -20.82 66.56 92.38 -21.98 64.21 90.63 -22.83 63.38 90.33 -22.38 65.57 91.21 -22.22 66.67 90.15 2 0 16.26-999 ?-999 ?-999 ? CH3 ACT B 201 mILE~B 20 -20.68 64.00 90.49 -20.09 64.77 90.76 -20.58 61.59 90.89 -20.91 60.49 90.42 -20.17 62.74 89.97 -18.63 62.79 89.81 3 0 15.36-999 ?-999 ?-999 ? CH3 ACT B 201 mGLU~B 21 -20.57 61.83 92.20 -20.28 62.75 92.46 -22.48 60.53 92.98 -22.91 59.38 92.95 -20.98 60.79 93.14 -20.70 61.23 94.58 2 0 15.75-999 ?-999 ?-999 ? CH3 ACT B 201 mLYS~B 22 -23.26 61.60 92.87 -22.77 62.48 92.91 -25.00 60.59 91.49 -25.86 59.71 91.55 -24.70 61.49 92.69 -25.32 62.87 92.46 2 0 13.62-999 ?-999 ?-999 ? CH3 ACT B 201 mILE~B 23 -24.27 60.82 90.40 -23.61 61.56 90.51 -24.04 58.58 89.35 -24.74 57.69 88.87 -24.43 60.05 89.18 -23.59 60.68 88.04 3 0 10.69-999 ?-999 ?-999 ? CH3 ACT B 201 mARG~B 24 -22.93 58.32 90.04 -22.45 59.13 90.38 -23.50 56.17 91.08 -23.79 55.01 90.79 -22.49 56.94 90.25 -21.12 56.91 90.94 2 0 11.69-999 ?-999 ?-999 ? CH3 ACT B 201 mLEU~B 25 -24.05 56.81 92.12 -23.73 57.75 92.25 -26.27 55.81 92.15 -26.86 54.74 92.31 -25.03 56.14 92.96 -25.39 57.02 94.16 3 0 12.03-999 ?-999 ?-999 ? CH3 ACT B 201 mALA~B 26 -26.67 56.72 91.28 -26.11 57.55 91.25 -27.56 55.35 89.49 -28.41 54.47 89.30 -27.84 56.51 90.43 -28.15 57.77 89.64 2 0 8.58-999 ?-999 ?-999 ? CH3 ACT B 201 mGLU~B 27 -26.37 55.34 88.90 -25.78 56.11 89.14 -26.07 52.93 88.70 -26.65 51.98 88.18 -25.98 54.27 87.99 -24.56 54.50 87.48 2 0 7.44-999 ?-999 ?-999 ? CH3 ACT B 201 mASP~B 28 -25.49 52.85 89.90 -25.05 53.69 90.21 -26.98 51.16 90.88 -27.30 49.97 90.77 -25.53 51.60 90.65 -24.83 51.75 92.00 2 0 10.28-999 ?-999 ?-999 ? CH3 ACT B 201 mGLY~B 29 -27.84 52.12 91.21 -27.45 53.04 91.27 -29.91 51.20 90.23 -30.53 50.14 90.33 -29.24 51.82 91.44-999.99-999.99-999.99 1 0 9.46-999 ?-999 ?-999 ? CH3 ACT B 201 mTRP~B 30 -29.78 51.84 89.07 -29.25 52.68 89.11 -29.77 49.97 87.44 -30.46 49.13 86.85 -30.39 51.30 87.86 -30.30 52.31 86.72 3 0 -6.32-999 ?-999 ?-999 ? CH3 ACT B 201s mASN~B 31 -28.49 49.76 87.73 -28.02 50.51 88.20 -28.35 47.35 88.21 -27.95 46.20 88.00 -27.85 48.50 87.36 -26.33 48.60 87.43 2 0 8.55-999 ?-999 ?-999 ? CH3 ACT B 201 mSER.B 32 -29.22 47.64 89.17 -29.44 48.61 89.26 -31.06 46.08 89.35 -31.56 45.01 89.68 -29.79 46.60 90.02 -30.15 47.15 91.40 2 0 11.05-999 ?-999 ?-999 ? OXT ACT B 201 mARG.B 33 -31.56 46.85 88.38 -31.02 47.68 88.21 -33.92 46.18 88.61 -34.76 45.32 88.32 -32.78 46.52 87.65 -32.55 45.36 86.68 2 0 9.11-999 ?-999 ?-999 ? OXT ACT B 201 mASP~B 34 -33.95 46.87 89.74 -33.21 47.54 89.82 -35.86 47.91 90.82 -35.47 48.93 91.38 -34.97 46.67 90.76 -34.29 46.44 92.12 2 0 11.72-999 ?-999 ?-999 ? OXT ACT B 201 mPRO~B 35 -37.07 47.83 90.25 -37.28 46.95 89.82 -38.21 49.63 91.61 -38.16 50.85 91.72 -38.01 48.96 90.25 -39.30 48.34 89.72 3 0 11.40-999 ?-999 ?-999 ? OXT ACT B 201 mGLU~B 36 -38.43 48.83 92.64 -38.44 47.85 92.42 -37.42 50.17 94.45 -37.55 51.34 94.82 -38.63 49.37 93.98 -38.91 48.23 94.97 2 0 14.60-999 ?-999 ?-999 ? CH3 ACT B 201 mARG~B 37 -36.25 49.56 94.41 -36.28 48.62 94.07 -34.81 51.54 94.09 -34.57 52.58 94.69 -35.04 50.23 94.85 -33.82 49.32 94.67 2 0 13.56-999 ?-999 ?-999 ? CH3 ACT B 201 mVAL~B 38 -34.90 51.47 92.77 -35.12 50.57 92.40 -35.68 53.77 92.24 -35.31 54.94 92.32 -34.68 52.65 91.94 -34.76 52.30 90.44 3 0 10.13-999 ?-999 ?-999 ? CH3 ACT B 201 mSER~B 39 -36.95 53.40 92.42 -37.10 52.42 92.37 -37.80 55.24 93.92 -38.24 56.39 93.96 -38.00 54.38 92.68 -39.36 53.69 92.78 2 0 12.10-999 ?-999 ?-999 ? CH3 ACT B 201 mLEU~B 40 -37.13 54.69 94.93 -36.79 53.77 94.75 -36.05 56.67 96.07 -36.04 57.50 96.97 -36.91 55.41 96.18 -36.29 54.47 97.22 3 0 14.66-999 ?-999 ?-999 ? CH3 ACT B 201 mALA.B 41 -35.34 56.81 94.96 -35.44 56.06 94.30 -35.26 59.16 94.23 -34.72 60.26 94.11 -34.48 57.97 94.75 -33.37 57.61 93.78 2 0 12.88-999 ?-999 ?-999 ? CH3 ACT B 201 mTYR^B 42 -36.54 58.95 93.95 -36.85 58.01 94.14 -38.46 60.45 94.39 -38.90 59.69 95.24 -37.41 59.99 93.40 -38.07 59.45 92.13 3 0 13.40-999 ?-999 ?-999 ? CH3 ACT B 201 mTHR^B 43 -38.86 61.72 94.27 -38.41 62.23 93.54 -41.19 61.52 94.99 -41.43 60.89 93.96 -39.88 62.28 95.16 -40.13 63.78 94.87 2 0 16.86-999 ?-999 ?-999 ? O ACT B 201 mLEU^B 44 -42.04 61.58 96.00 -41.73 62.12 96.78 -44.16 61.38 94.76 -44.88 60.60 94.14 -43.33 60.90 95.95 -44.10 61.14 97.26 3 0 18.70-999 ?-999 ?-999 ? O ACT B 201 mASP^B 45 -44.03 62.67 94.45 -43.41 63.18 95.04 -43.79 63.65 92.22 -43.92 64.71 91.61 -44.76 63.27 93.33 -45.52 64.51 93.81 2 0 18.50-999 ?-999 ?-999 ? O ACT B 201 mTHR^B 46 -42.82 62.78 91.96 -42.84 61.96 92.53 -42.48 63.15 89.55 -43.46 62.47 89.25 -41.83 63.03 90.93 -40.78 61.89 90.91 2 0 15.03-999 ?-999 ?-999 ? O ACT B 201 mGLN^B 47 -41.95 64.05 88.71 -41.17 64.55 89.09 -41.44 63.76 86.37 -40.30 64.22 86.36 -42.48 64.25 87.37 -42.78 65.72 87.11 2 0 14.20-999 ?-999 ?-999 ? O ACT B 201 mTRP^B 48 -41.86 62.82 85.52 -42.82 62.57 85.63 -41.46 62.27 83.09 -42.65 62.20 82.82 -40.98 62.21 84.53 -40.83 60.72 84.81 3 0 10.86-999 ?-999 ?-999 ? O ACT B 201 mARG^B 49 -40.50 62.38 82.18 -39.59 62.56 82.55 -39.66 61.31 80.35 -38.49 61.69 80.41 -40.79 62.23 80.76 -40.72 63.51 79.92 2 0 10.26-999 ?-999 ?-999 ? O ACT B 201 mASN^B 50 -40.01 60.07 80.02 -40.99 59.89 80.10 -39.46 58.81 78.15 -40.51 58.21 77.90 -39.04 59.09 79.58 -39.13 57.82 80.42 2 0 7.19-999 ?-999 ?-999 ? O ACT B 201 mARG.B 51 -38.64 59.27 77.21 -37.81 59.70 77.57 -40.24 59.91 75.55 -40.32 61.10 75.82 -38.93 59.15 75.78 -39.03 57.68 75.35 2 0 8.85-999 ?-999 ?-999 ? O ACT B 201 mALA.B 52 -41.28 59.23 75.05 -41.10 58.26 74.88 -43.60 59.52 75.83 -44.80 59.68 75.59 -42.54 59.91 74.80 -43.03 59.60 73.39 2 0 12.13-999 ?-999 ?-999 ? O1 EDO A 301 mGLU^B 53 -43.15 59.04 76.98 -42.15 59.01 77.03 -43.83 59.50 79.28 -42.73 60.01 79.51 -44.02 58.60 78.06 -43.65 57.16 78.43 2 0 11.87-999 ?-999 ?-999 ? O ACT B 201 mPHE^B 54 -44.88 59.70 80.07 -45.71 59.22 79.77 -45.21 59.82 82.53 -46.00 58.88 82.50 -44.81 60.55 81.25 -45.70 61.78 81.10 3 0 12.81-999 ?-999 ?-999 ? O ACT B 201 mALA^B 55 -44.66 60.27 83.66 -44.01 61.02 83.51 -45.19 60.92 85.88 -44.45 61.90 85.79 -44.97 59.71 84.97 -43.80 58.86 85.49 2 0 13.18-999 ?-999 ?-999 ? O ACT B 201 mHIS.B 56 -46.20 60.86 86.74 -46.72 60.00 86.74 -46.35 61.75 89.11 -46.69 62.60 89.92 -46.50 61.99 87.61 -47.91 62.51 87.31 3 0 16.22-999 ?-999 ?-999 ? O ACT B 201 mASN~B 57 -45.84 60.57 89.47 -45.66 59.95 88.70 -44.67 59.03 90.93 -44.44 58.36 89.92 -45.59 60.24 90.86 -46.90 59.98 91.63 2 0 16.48-999 ?-999 ?-999 ? O ACT B 201 mARG~B 58 -44.13 58.75 92.11 -44.39 59.37 92.85 -43.83 56.30 91.88 -43.16 55.44 91.31 -43.21 57.63 92.28 -42.73 57.54 93.73 2 0 15.13-999 ?-999 ?-999 ? O ACT B 201 mGLU~B 59 -45.12 56.14 92.16 -45.55 56.92 92.61 -45.82 54.66 90.32 -45.54 53.55 89.86 -45.81 54.90 91.83 -47.24 54.93 92.38 2 0 16.60-999 ?-999 ?-999 ? O ACT B 201 mGLU~B 60 -46.14 55.69 89.55 -46.34 56.54 90.04 -44.75 55.33 87.57 -44.54 54.63 86.57 -46.17 55.55 88.09 -46.77 56.79 87.44 2 0 14.82-999 ?-999 ?-999 ? O ACT B 201 mALA~B 61 -43.77 55.91 88.26 -44.08 56.45 89.05 -41.98 54.29 88.04 -41.35 53.71 87.17 -42.38 55.75 87.87 -41.49 56.65 88.72 2 0 11.45-999 ?-999 ?-999 ? O ACT B 201 mLYS~B 62 -42.35 53.71 89.18 -42.86 54.30 89.81 -42.72 51.40 88.44 -42.14 50.40 88.01 -42.04 52.32 89.45 -42.47 51.94 90.87 2 0 12.60-999 ?-999 ?-999 ? O ACT B 201 mALA~B 63 -43.95 51.73 88.06 -44.31 52.56 88.49 -43.93 50.91 85.77 -43.82 49.87 85.12 -44.69 50.92 87.09 -46.09 51.48 86.89 2 0 13.85-999 ?-999 ?-999 ? O ACT B 201 mPHE~B 64 -43.40 52.06 85.38 -43.58 52.83 85.99 -41.39 51.29 84.23 -41.06 50.57 83.29 -42.63 52.17 84.14 -42.20 53.62 83.90 3 0 10.61-999 ?-999 ?-999 ? O ACT B 201 mLEU~B 65 -40.69 51.37 85.36 -41.07 51.99 86.04 -39.76 49.09 85.47 -38.94 48.33 84.95 -39.48 50.58 85.56 -38.85 50.92 86.92 3 0 8.83-999 ?-999 ?-999 ? OXT ACT B 201 mTHR~B 66 -40.91 48.67 85.97 -41.49 49.38 86.36 -41.44 46.83 84.46 -40.98 45.76 84.06 -41.26 47.26 85.92 -42.55 46.99 86.72 2 0 11.78-999 ?-999 ?-999 ? OXT ACT B 201 mARG~B 67 -42.10 47.67 83.67 -42.43 48.50 84.11 -40.95 47.37 81.53 -40.65 46.50 80.71 -42.30 47.36 82.25 -43.23 48.38 81.60 2 0 11.75-999 ?-999 ?-999 ? OXT ACT B 201 mLYS~B 68 -40.13 48.36 81.87 -40.51 48.98 82.56 -37.95 47.27 81.30 -37.49 46.80 80.25 -38.81 48.53 81.27 -38.06 49.67 81.97 2 0 -8.15-999 ?-999 ?-999 ? OXT ACT B 201s mTRP~B 69 -37.72 46.73 82.49 -38.16 47.19 83.26 -37.55 44.23 82.28 -36.95 43.17 82.43 -36.88 45.55 82.61 -36.22 45.53 83.99 3 0 9.05-999 ?-999 ?-999 ? OXT ACT B 201 mALA~B 70 -38.80 44.30 81.82 -39.18 45.22 81.79 -39.26 43.05 79.90 -39.48 42.03 79.24 -39.51 43.10 81.40 -41.00 43.24 81.69 2 0 12.49-999 ?-999 ?-999 ? OXT ACT B 201 mLYS~B 71 -38.78 44.17 79.37 -38.64 44.90 80.05 -36.96 44.35 77.68 -36.49 43.68 76.77 -38.47 44.35 77.96 -39.07 45.68 77.47 2 0 11.41-999 ?-999 ?-999 ? OXT ACT B 201 mGLU~B 72 -36.21 45.11 78.47 -36.73 45.60 79.18 -34.03 44.22 79.21 -33.82 44.47 80.39 -34.76 45.22 78.31 -34.32 46.66 78.61 2 0 8.93-999 ?-999 ?-999 ? OXT ACT B 201 mLEU^B 73 -33.64 43.09 78.62 -33.84 43.06 77.64 -31.45 42.10 79.39 -30.82 42.60 78.45 -32.98 42.01 79.34 -33.40 40.68 78.73 3 0 11.37-999 ?-999 ?-999 ? OXT ACT B 201 mASP^B 74 -30.87 41.59 80.47 -31.50 41.19 81.13 -28.92 43.06 80.51 -27.91 43.33 79.87 -29.42 41.62 80.65 -28.72 40.71 79.64 2 0 11.87-999 ?-999 ?-999 ? OXT ACT B 201 mTYR^B 75 -29.65 43.96 81.15 -30.41 43.55 81.65 -28.11 45.81 81.90 -27.95 45.51 83.08 -29.37 45.39 81.14 -30.61 46.09 81.71 3 0 -8.24-999 ?-999 ?-999 ? OXT ACT B 201s mARG^B 76 -27.22 46.51 81.19 -27.49 46.65 80.24 -25.84 48.49 81.39 -25.81 48.83 80.21 -25.97 47.02 81.77 -24.77 46.24 81.24 2 0 8.69-999 ?-999 ?-999 ? OXT ACT B 201 mLEU^B 77 -25.74 49.34 82.41 -25.71 48.89 83.30 -24.42 51.51 82.70 -23.76 51.11 83.66 -25.68 50.79 82.25 -26.87 51.40 83.00 3 0 6.85-999 ?-999 ?-999 ? CH3 ACT B 201 mILE^B 78 -24.10 52.60 82.01 -24.71 52.77 81.23 -23.45 54.90 82.22 -23.91 55.31 81.14 -22.98 53.46 82.36 -21.76 53.29 81.43 3 0 8.32-999 ?-999 ?-999 ? CH3 ACT B 201 mLYS^B 79 -23.36 55.66 83.30 -23.01 55.18 84.11 -22.48 57.91 83.41 -21.48 57.47 83.97 -23.75 57.07 83.29 -24.67 57.40 84.48 2 0 -7.77-999 ?-999 ?-999 ? CH3 ACT B 201s mGLU^B 80 -22.54 59.14 82.90 -23.41 59.38 82.48 -21.83 61.49 83.01 -22.74 61.90 82.29 -21.39 60.03 82.98 -20.44 59.81 81.80 2 0 9.28-999 ?-999 ?-999 ? CH3 ACT A 202 mLEU^B 81 -21.17 62.28 83.84 -20.46 61.82 84.37 -21.26 64.49 82.68 -20.27 64.27 81.98 -21.49 63.70 83.96 -20.64 64.33 85.07 3 0 11.57-999 ?-999 ?-999 ? CH3 ACT A 202 mTRP^B 82 -22.18 65.39 82.36 -22.99 65.41 82.94 -21.76 67.65 81.82 -20.72 68.28 81.61 -21.98 66.28 81.21 -23.17 66.34 80.26 3 0 11.09-999 ?-999 ?-999 ? CH3 ACT A 202 mALA^B 83 -22.74 68.11 82.60 -23.51 67.49 82.70 -23.58 69.47 84.46 -24.47 68.64 84.60 -22.66 69.42 83.24 -23.04 70.52 82.25 2 0 14.65-999 ?-999 ?-999 ? O ACT A 202 mPHE^B 84 -23.35 70.44 85.34 -22.58 71.04 85.12 -24.28 72.04 86.92 -23.38 72.83 86.65 -24.18 70.57 86.53 -23.59 69.75 87.69 3 0 17.62-999 ?-999 ?-999 ? CH3 ACT B 201 mTHR^B 85 -25.40 72.40 87.54 -26.06 71.66 87.68 -26.64 73.78 89.09 -27.79 73.40 88.90 -25.62 73.78 87.96 -26.17 74.64 86.79 2 0 20.40-999 ?-999 ?-999 ? CH3 ACT B 201 mASP.B 86 -26.19 74.21 90.26 -25.22 74.47 90.26 -27.64 72.92 91.80 -26.92 72.02 92.24 -27.04 74.28 91.44 -28.16 75.31 91.23 2 0 21.69-999 ?-999 ?-999 ? CH3 ACT B 201 mASN.B 87 -28.95 72.76 91.62 -29.42 73.57 91.25 -29.92 70.68 90.71 -30.67 69.70 90.77 -29.61 71.50 91.95 -30.91 71.77 92.72 2 0 19.10-999 ?-999 ?-999 ? CH3 ACT B 201 mARG^B 88 -29.31 71.06 89.58 -28.72 71.86 89.69 -28.25 69.65 87.83 -27.14 70.16 87.99 -29.51 70.35 88.32 -29.98 71.32 87.24 2 0 16.56-999 ?-999 ?-999 ? CH3 ACT B 201 mILE^B 89 -28.43 68.48 87.23 -29.39 68.18 87.20 -27.73 67.23 85.30 -28.86 66.78 85.11 -27.32 67.73 86.68 -26.95 66.50 87.54 3 0 14.01-999 ?-999 ?-999 ? CH3 ACT B 201 mALA^B 90 -26.82 67.33 84.34 -25.97 67.76 84.63 -26.16 65.63 82.85 -24.95 65.71 83.06 -27.07 66.85 82.98 -26.70 67.91 81.96 2 0 12.67-999 ?-999 ?-999 ? CH3 ACT B 201 mVAL^B 91 -26.76 64.50 82.49 -27.74 64.60 82.31 -26.15 62.58 81.01 -27.22 62.59 80.39 -26.04 63.24 82.38 -26.60 62.23 83.42 3 0 9.83-999 ?-999 ?-999 ? CH3 ACT B 201 mARG^B 92 -25.04 62.01 80.54 -24.24 62.13 81.13 -24.89 59.81 79.71 -24.25 59.51 80.72 -25.02 61.26 79.29 -23.82 61.63 78.42 2 0 -6.92-999 ?-999 ?-999 ? O ACT A 202s mTYR^B 93 -25.50 58.90 78.96 -26.01 59.25 78.18 -25.65 56.57 78.16 -26.03 56.99 77.07 -25.40 57.50 79.33 -26.37 57.17 80.47 3 0 -6.53-999 ?-999 ?-999 ? CH3 ACT A 202s mALA^B 94 -25.40 55.29 78.41 -25.05 55.10 79.33 -25.84 52.96 78.14 -25.30 52.76 79.23 -25.63 54.27 77.41 -24.43 54.15 76.47 2 0 6.36-999 ?-999 ?-999 ? CH3 ACT A 202 mTYR^B 95 -26.65 52.09 77.56 -27.08 52.40 76.71 -27.09 49.75 77.09 -27.63 50.04 76.03 -26.87 50.79 78.17 -28.03 50.84 79.18 3 0 -6.61-999 ?-999 ?-999 ? OXT ACT B 201s mGLU^B 96 -26.60 48.54 77.35 -26.15 48.46 78.24 -27.72 46.43 76.95 -27.76 46.17 78.16 -26.75 47.45 76.40 -25.38 46.82 76.12 2 0 9.31-999 ?-999 ?-999 ? OXT ACT B 201 mTRP^B 97 -28.52 45.85 76.06 -28.35 46.14 75.12 -30.00 44.10 75.23 -29.68 44.44 74.10 -29.54 44.89 76.45 -30.74 45.63 77.03 3 0 9.99-999 ?-999 ?-999 ? OXT ACT B 201 mHIS^B 98 -30.75 43.03 75.47 -30.91 42.83 76.44 -32.79 42.08 74.64 -33.23 42.10 75.79 -31.30 42.24 74.38 -30.60 40.87 74.26 3 0 13.03-999 ?-999 ?-999 ? OXT ACT B 201 mASP.B 99 -33.57 41.97 73.58 -33.09 41.97 72.70 -35.44 40.40 73.93 -34.61 39.49 73.96 -35.01 41.84 73.74 -35.72 42.46 72.53 2 0 13.99-999 ?-999 ?-999 ? OXT ACT B 201 mASP.B 100 -36.75 40.20 74.09 -37.30 41.04 74.06 -36.88 37.98 73.12 -36.71 36.77 73.28 -37.31 38.87 74.28 -38.83 38.92 74.28 2 0 16.81-999 ?-999 ?-999 ? OXT ACT B 201 mSER.B 101 -36.71 38.60 71.96 -36.88 39.58 71.98 -34.85 37.43 70.80 -34.45 36.55 70.04 -36.32 37.86 70.76 -36.59 38.72 69.52 2 0 19.12-999 ?-999 ?-999 ? OXT ACT B 201 mGLY.B 102 -34.06 38.05 71.66 -34.50 38.75 72.22 -31.72 38.60 70.95 -30.52 38.35 70.85 -32.65 37.69 71.75-999.99-999.99-999.99 1 0 18.26-999 ?-999 ?-999 ? OXT ACT B 201 mASN.B 103 -32.28 39.67 70.39 -33.26 39.75 70.56 -30.95 41.72 70.50 -31.65 42.19 71.39 -31.51 40.61 69.60 -32.39 41.19 68.51 2 0 15.92-999 ?-999 ?-999 ? C2 EDO A 302 mTRP^B 104 -29.71 42.11 70.25 -29.28 41.65 69.47 -29.17 44.56 70.56 -29.33 44.82 69.37 -29.05 43.13 71.05 -27.57 42.79 71.21 3 0 13.13-999 ?-999 ?-999 ? C2 EDO A 302 mPHE^B 105 -29.08 45.48 71.51 -28.94 45.10 72.43 -28.24 47.66 72.18 -27.88 47.16 73.25 -29.16 46.91 71.24 -30.58 47.43 71.52 3 0 11.02-999 ?-999 ?-999 ? C2 EDO A 302 mARG^B 106 -27.84 48.85 71.77 -28.10 49.08 70.83 -28.00 50.96 72.60 -28.37 51.44 71.52 -27.10 49.74 72.64 -25.70 50.13 72.13 2 0 9.49-999 ?-999 ?-999 ? C2 EDO A 302 mSER^B 107 -28.40 51.43 73.77 -28.06 50.93 74.56 -28.41 53.76 74.33 -27.65 53.64 75.29 -29.25 52.59 73.85 -30.40 52.33 74.83 2 0 8.12-999 ?-999 ?-999 ? OXT ACT B 201 mTYR^B 108 -28.53 54.88 73.63 -29.16 54.82 72.86 -28.79 57.07 74.57 -29.85 57.32 74.00 -27.80 56.09 73.97 -27.16 56.70 72.72 3 0 -5.36-999 ?-999 ?-999 ? O ACT A 202s mGLY^B 109 -28.44 57.63 75.73 -27.56 57.36 76.10 -28.76 59.80 76.95 -27.56 59.87 77.23 -29.36 58.56 76.35-999.99-999.99-999.99 1 0 6.82-999 ?-999 ?-999 ? O ACT B 201 mASN^B 110 -29.62 60.80 77.12 -30.53 60.59 76.78 -30.39 62.26 78.75 -31.57 62.27 78.36 -29.26 62.06 77.75 -29.30 63.23 76.74 2 0 8.11-999 ?-999 ?-999 ? O ACT A 202 mGLU^B 111 -30.05 62.39 80.02 -29.08 62.32 80.22 -30.73 63.86 81.83 -29.57 64.07 82.22 -31.08 62.62 81.02 -31.24 61.39 81.93 2 0 7.29-999 ?-999 ?-999 ? O ACT B 201 mASN^B 112 -31.74 64.68 82.07 -32.62 64.38 81.69 -32.34 65.77 84.14 -33.54 65.49 84.15 -31.57 65.91 82.83 -32.04 67.09 81.98 2 0 10.53-999 ?-999 ?-999 ? O ACT B 201 mTRP^B 113 -31.61 65.96 85.23 -30.66 66.23 85.05 -32.25 67.09 87.40 -31.43 68.00 87.26 -32.15 65.81 86.58 -31.28 64.84 87.38 3 0 11.54-999 ?-999 ?-999 ? O ACT B 201 mGLU^B 114 -33.24 67.13 88.28 -33.84 66.33 88.26 -33.81 67.69 90.55 -34.79 66.95 90.67 -33.43 68.26 89.18 -34.51 69.19 88.66 2 0 14.93-999 ?-999 ?-999 ? O ACT B 201 mPHE^B 115 -33.04 68.04 91.57 -32.31 68.68 91.33 -33.79 68.52 93.94 -33.52 69.72 93.85 -33.26 67.52 92.92 -31.94 66.96 93.46 3 0 16.41-999 ?-999 ?-999 ? CH3 ACT B 201 mASP.B 116 -34.53 68.01 94.92 -34.69 67.03 94.86 -33.98 68.93 97.07 -32.91 68.34 96.93 -35.05 68.86 95.99 -36.38 68.31 96.56 2 0 19.69-999 ?-999 ?-999 ? CH3 ACT B 201 mGLU.B 117 -34.26 69.66 98.15 -35.17 70.08 98.15 -32.96 68.51 99.96 -31.92 68.41 100.61 -33.28 69.80 99.22 -33.76 70.86 100.22 2 0 22.38-999 ?-999 ?-999 ? CH3 ACT B 201 mGLN.B 118 -33.83 67.52 99.84 -34.63 67.73 99.28 -32.79 65.28 99.64 -32.54 64.14 100.04 -33.62 66.23 100.50 -34.96 65.58 100.85 2 0 21.27-999 ?-999 ?-999 ? CH3 ACT B 201 mGLY.B 119 -32.38 65.73 98.47 -32.65 66.67 98.25 -32.40 63.96 96.71 -31.83 63.16 95.96 -31.59 64.88 97.59-999.99-999.99-999.99 1 0 17.96-999 ?-999 ?-999 ? CH3 ACT B 201 mLEU.B 120 -33.73 64.03 96.79 -34.06 64.70 97.45 -34.83 63.91 94.64 -34.85 65.13 94.60 -34.59 63.19 95.96 -35.92 62.93 96.67 3 0 16.03-999 ?-999 ?-999 ? CH3 ACT B 201 mMETB 121 -35.01 63.15 93.56 -34.98 62.17 93.70 -36.68 64.13 92.01 -37.54 63.24 91.97 -35.22 63.79 92.26 -34.69 62.93 91.12 2 0 13.70-999 ?-999 ?-999 ? CH3 ACT B 201 mALA.B 122 -36.94 65.42 91.84 -36.13 66.00 91.89 -38.68 65.91 90.14 -39.86 65.76 89.81 -38.29 65.93 91.61 -38.40 67.34 92.16 2 0 15.53-999 ?-999 ?-999 ? O ACT B 201 mARG.B 123 -37.70 66.10 89.25 -36.79 66.22 89.67 -36.88 65.32 87.06 -35.69 65.46 87.33 -37.95 66.10 87.81 -37.97 67.54 87.29 2 0 13.33-999 ?-999 ?-999 ? O ACT B 201 mARG.B 124 -37.33 64.50 86.11 -38.32 64.48 86.02 -36.89 63.80 83.84 -38.03 63.45 83.52 -36.43 63.69 85.29 -36.45 62.22 85.73 2 0 -9.67-999 ?-999 ?-999 ? O ACT B 201s mPHE.B 125 -36.02 64.30 82.98 -35.15 64.58 83.39 -35.31 63.54 80.83 -34.14 63.89 80.76 -36.32 64.42 81.56 -36.18 65.88 81.11 3 0 9.45-999 ?-999 ?-999 ? O ACT B 201 mALA.B 126 -35.77 62.41 80.31 -36.75 62.25 80.42 -35.23 61.20 78.19 -36.38 60.90 77.88 -34.85 61.51 79.63 -34.73 60.21 80.42 2 0 6.42-999 ?-999 ?-999 ? O ACT B 201 mCYH.B 127 -34.24 61.28 77.31 -33.37 61.58 77.70 -33.42 59.87 75.61 -32.26 59.96 75.99 -34.42 60.97 75.89 -34.13 62.20 75.03 2 0 7.77-999 ?-999 ?-999 ? O ACT B 201 mILE.B 128 -33.89 58.81 74.95 -34.85 58.88 74.68 -33.31 57.10 73.28 -34.46 57.01 72.85 -33.04 57.65 74.67 -33.33 56.51 75.67 3 0 -6.94-999 ?-999 ?-999 ? O ACT B 201s mASN.B 129 -32.25 56.73 72.57 -31.37 56.88 73.01 -31.76 54.78 71.22 -30.68 54.59 71.78 -32.41 56.16 71.24 -31.81 57.09 70.18 2 0 9.54-999 ?-999 ?-999 ? O ACT A 202 mASP.B 130 -32.43 53.83 70.58 -33.28 54.14 70.15 -31.28 52.14 69.18 -31.85 52.42 68.12 -31.94 52.46 70.51 -33.09 51.46 70.73 2 0 10.95-999 ?-999 ?-999 ? OXT ACT B 201 mMETB 131 -30.09 51.56 69.23 -29.74 51.41 70.15 -29.10 49.70 68.01 -28.49 49.17 68.94 -29.37 51.20 68.01 -28.05 51.95 67.91 2 0 8.35-999 ?-999 ?-999 ? C2 EDO A 302 mPRO.B 132 -29.55 48.99 66.97 -30.04 49.50 66.27 -27.79 47.28 66.85 -27.06 48.05 66.23 -29.29 47.54 66.94 -30.01 47.09 65.68 3 0 9.23-999 ?-999 ?-999 ? C2 EDO A 302 mILE.B 133 -27.32 46.22 67.49 -28.01 45.71 68.01 -25.82 44.33 67.39 -26.75 43.63 67.78 -25.91 45.84 67.43 -25.08 46.34 68.64 3 0 8.05-999 ?-999 ?-999 ? C2 EDO A 302 mLYS~B 134 -24.69 43.82 66.91 -24.03 44.49 66.58 -24.00 42.01 68.27 -23.40 42.83 68.97 -24.49 42.38 66.88 -23.45 42.01 65.83 2 0 10.44-999 ?-999 ?-999 ? C2 EDO A 302 mALA~B 135 -24.27 40.78 68.68 -24.76 40.22 68.01 -22.38 40.53 70.26 -22.02 40.93 71.37 -23.86 40.30 69.99 -24.20 38.82 70.13 2 0 13.04-999 ?-999 ?-999 ? C2 EDO A 302 mGLN~B 136 -21.53 40.31 69.27 -21.95 40.01 68.41 -19.67 41.94 69.58 -18.50 42.22 69.84 -20.10 40.48 69.47 -19.30 39.81 68.35 2 0 12.56-999 ?-999 ?-999 ? C2 EDO A 302 mGLU~B 137 -20.60 42.87 69.40 -21.51 42.51 69.20 -20.51 44.88 70.89 -20.26 46.06 71.11 -20.29 44.29 69.50 -21.10 45.09 68.47 2 0 9.06-999 ?-999 ?-999 ? C2 EDO A 302 mARG~B 138 -20.98 44.06 71.82 -21.15 43.12 71.51 -19.91 45.05 73.80 -18.86 44.42 73.69 -21.21 44.52 73.19 -21.74 43.38 74.05 2 0 10.77-999 ?-999 ?-999 ? C1 EDO A 302 mLYS.B 139 -20.00 46.22 74.44 -20.91 46.62 74.45 -18.86 46.78 76.57 -17.83 46.91 77.23 -18.83 46.84 75.05 -18.71 48.30 74.63 2 0 10.66-999 ?-999 ?-999 ? C1 EDO A 302 mPHE.B 140 -20.05 46.58 77.13 -20.81 46.47 76.48 -20.12 45.11 79.08 -21.00 44.29 78.81 -20.19 46.54 78.57 -21.50 47.19 79.01 3 0 12.35-999 ?-999 ?-999 ? CH3 ACT A 202 mHIS.B 141 -19.05 44.82 79.82 -18.43 45.59 79.97 -18.54 43.49 81.86 -17.51 43.98 82.31 -18.84 43.49 80.37 -17.69 42.81 79.62 3 0 16.02-999 ?-999 ?-999 ? CH3 ACT A 202 mTRP.B 142 -19.48 42.93 82.63 -20.28 42.61 82.11 -20.56 42.04 84.58 -21.63 42.09 83.97 -19.34 42.79 84.07 -19.20 44.17 84.75 3 0 16.65-999 ?-999 ?-999 ? OXT ACT B 201 mPRO.B 143 -20.41 41.30 85.70 -19.49 41.31 86.09 -22.72 41.47 86.50 -22.56 42.52 87.11 -21.53 40.55 86.26 -20.95 40.01 87.57 3 0 17.15-999 ?-999 ?-999 ? OXT ACT B 201 mLEU.B 144 -23.90 41.07 86.01 -23.89 40.19 85.54 -25.10 42.50 87.58 -25.05 41.79 88.58 -25.09 41.90 86.19 -26.37 41.09 85.96 3 0 14.09-999 ?-999 ?-999 ? OXT ACT B 201 mGLY.B 145 -25.18 43.82 87.63 -25.23 44.27 86.73 -24.30 45.77 88.76 -24.14 46.32 87.67 -25.17 44.53 88.88-999.99-999.99-999.99 1 0 13.34-999 ?-999 ?-999 ? OXT ACT B 201 mARG.B 146 -23.71 46.18 89.88 -23.90 45.62 90.68 -21.63 47.27 88.99 -20.91 46.27 89.01 -22.85 47.36 89.89 -22.40 47.66 91.32 2 0 13.31-999 ?-999 ?-999 ? CH3 ACT B 201 mARG.B 147 -21.41 48.31 88.19 -22.08 49.04 88.25 -19.00 48.42 88.18 -18.91 49.27 89.07 -20.25 48.34 87.31 -20.32 49.56 86.37 2 0 13.53-999 ?-999 ?-999 ? CH3 ACT B 201 mPRO.B 148 -18.02 47.54 87.95 -18.20 46.89 87.21 -16.06 48.87 88.79 -16.17 49.69 87.88 -16.78 47.53 88.74 -15.94 46.45 88.05 3 0 17.25-999 ?-999 ?-999 ? CH3 ACT B 201 mASP.B 149 -15.31 49.08 89.88 -15.31 48.32 90.53 -13.66 50.69 88.90 -13.60 51.85 88.50 -14.56 50.32 90.08 -13.67 50.22 91.33 2 0 18.74-999 ?-999 ?-999 ? CH3 ACT B 201 mASP.B 150 -12.95 49.70 88.36 -13.11 48.80 88.76 -12.52 49.78 85.84 -11.73 49.85 84.90 -12.02 49.97 87.27 -10.73 49.15 87.46 2 0 18.27-999 ?-999 ?-999 ? CH3 ACT A 202 mHIS.B 151 -13.82 49.53 85.66 -14.36 49.46 86.49 -14.32 50.78 83.70 -14.79 51.73 84.32 -14.34 49.38 84.30 -15.77 48.83 84.31 3 0 15.29-999 ?-999 ?-999 ? CH3 ACT A 202 mPRO.B 152 -13.76 50.94 82.49 -13.40 50.11 82.07 -15.09 52.96 81.80 -16.13 52.30 81.69 -13.72 52.27 81.87 -13.12 52.00 80.49 3 0 12.57-999 ?-999 ?-999 ? CH3 ACT A 202 mGLY~B 153 -15.07 54.28 81.87 -14.15 54.69 81.96 -16.82 55.24 80.40 -16.28 54.69 79.44 -16.29 55.07 81.81-999.99-999.99-999.99 1 0 9.95-999 ?-999 ?-999 ? CH3 ACT A 202 mLEU~B 154 -17.89 56.03 80.28 -18.19 56.43 81.14 -17.64 56.83 77.90 -17.69 56.37 76.76 -18.54 56.27 79.00 -19.73 57.21 79.21 3 0 6.17-999 ?-999 ?-999 ? CH3 ACT A 202 mSER~B 155 -16.82 57.82 78.24 -16.87 58.08 79.20 -14.66 57.66 76.99 -13.84 58.08 76.17 -15.94 58.44 77.26 -15.57 59.86 77.72 2 0 6.67-999 ?-999 ?-999 ? CH3 ACT A 202 mGLU~B 156 -14.49 56.52 77.64 -15.25 56.28 78.25 -13.51 54.46 76.61 -12.60 53.65 76.44 -13.29 55.70 77.47 -12.76 55.27 78.83 2 0 9.38-999 ?-999 ?-999 ? CH3 ACT A 202 mLEU~B 157 -14.72 54.30 76.07 -15.36 55.04 76.26 -15.15 53.38 73.77 -15.69 52.55 73.03 -15.03 53.12 75.27 -16.33 52.49 75.80 3 0 8.30-999 ?-999 ?-999 ? CH3 ACT A 202 mGLY.B 158 -14.64 54.52 73.32 -14.23 55.10 74.02 -16.06 54.73 71.28 -16.19 54.30 70.13 -14.69 54.85 71.91-999.99-999.99-999.99 1 0 7.47-999 ?-999 ?-999 ? OXT ACT A 202 mLEU.B 159 -17.09 55.11 72.02 -16.85 55.44 72.93 -18.72 56.05 70.42 -19.70 55.94 69.68 -18.46 55.03 71.52 -19.45 55.25 72.67 3 0 -4.27-999 ?-999 ?-999 ? OXT ACT A 202s mGLU.B 160 -17.84 57.04 70.30 -17.09 57.01 70.96 -16.98 57.87 68.15 -16.39 56.80 68.00 -17.98 58.06 69.28 -17.80 59.45 69.89 2 0 4.17-999 ?-999 ?-999 ? OXT ACT A 202 mALA.C 5 -18.55 41.22 38.09 -18.25 41.81 38.84 -20.13 39.41 37.44 -20.46 38.44 36.75 -19.00 40.33 36.98 -17.82 39.50 36.48 2 0 24.97-999 ?-999 ?-999 ? CH3 ACT C 201 mGLN.C 6 -20.72 39.72 38.58 -20.39 40.54 39.04 -23.01 38.84 38.17 -23.30 39.80 37.46 -21.79 38.87 39.09 -22.21 39.29 40.50 2 0 22.22-999 ?-999 ?-999 ? CH3 ACT C 201 mVAL.C 7 -23.70 37.71 38.20 -23.31 37.02 38.81 -25.94 37.07 38.44 -25.71 36.11 39.18 -24.90 37.49 37.41 -24.69 36.36 36.38 3 0 21.64-999 ?-999 ?-999 ? CH3 ACT C 201 mARG.C 8 -27.05 37.79 38.51 -27.11 38.54 37.85 -29.44 37.21 38.85 -30.21 38.14 38.62 -28.08 37.47 39.48 -28.22 38.61 40.50 2 0 18.49-999 ?-999 ?-999 ? CH3 ACT C 201 mPRO.C 9 -29.76 35.94 38.57 -29.06 35.27 38.80 -32.17 35.72 39.00 -31.91 35.67 40.21 -31.05 35.61 37.97 -30.84 34.18 37.48 3 0 19.18-999 ?-999 ?-999 ? CH3 ACT C 201 mPRO.C 10 -33.42 35.86 38.55 -34.07 35.92 39.31 -33.28 37.11 36.38 -33.08 38.19 36.93 -33.85 35.92 37.15 -35.37 36.01 37.27 3 0 18.65-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU.C 11 -33.03 36.89 35.10 -33.24 35.96 34.79 -33.58 38.41 33.28 -34.47 37.66 32.90 -32.48 37.92 34.22 -31.33 37.34 33.39 3 0 20.17-999 ?-999 ?-999 ? CH3 ACT C 201 mPRO.C 12 -33.52 39.70 32.89 -32.76 40.23 33.27 -34.28 39.77 30.56 -33.17 39.35 30.23 -34.53 40.26 31.98 -34.31 41.76 32.12 3 0 20.58-999 ?-999 ?-999 ? CH3 ACT C 201 mPRO.C 13 -35.31 39.81 29.69 -35.05 39.47 28.79 -37.44 39.25 30.80 -37.29 38.04 30.61 -36.67 40.27 29.97 -37.26 40.46 28.58 3 0 22.14-999 ?-999 ?-999 ? CH3 ACT C 201 mPHE.C 14 -38.28 39.74 31.70 -38.33 40.74 31.71 -40.35 38.33 32.05 -40.92 38.85 31.08 -39.05 38.89 32.60 -39.37 39.66 33.88 3 0 20.22-999 ?-999 ?-999 ? CH3 ACT C 201 mTHR~C 15 -40.81 37.26 32.69 -40.19 36.93 33.40 -42.81 36.87 33.69 -42.21 37.35 34.65 -42.08 36.63 32.38 -41.96 35.11 32.15 2 0 21.80-999 ?-999 ?-999 ? CH3 ACT C 201 mARG~C 16 -44.10 36.57 33.75 -44.50 36.20 32.91 -44.17 35.97 36.10 -43.91 36.47 37.19 -44.83 36.78 34.99 -46.29 36.35 34.84 2 0 20.27-999 ?-999 ?-999 ? CH3 ACT C 201 mGLU~C 17 -43.88 34.71 35.79 -44.13 34.44 34.86 -41.86 34.24 37.21 -41.56 34.19 38.40 -43.25 33.80 36.74 -43.19 32.39 36.14 2 0 20.41-999 ?-999 ?-999 ? CH3 ACT C 201 mSER~C 18 -41.01 34.68 36.29 -41.36 34.70 35.35 -39.71 36.44 37.44 -38.86 36.69 38.29 -39.67 35.11 36.68 -38.73 35.20 35.47 2 0 19.01-999 ?-999 ?-999 ? CH3 ACT C 201 mALA~C 19 -40.69 37.28 37.13 -41.31 36.97 36.41 -41.21 38.28 39.28 -40.68 38.89 40.21 -40.82 38.56 37.82 -41.88 39.43 37.15 2 0 16.08-999 ?-999 ?-999 ? CH3 ACT C 201 mILE~C 20 -42.14 37.35 39.47 -42.50 36.94 38.63 -41.40 36.43 41.61 -41.24 36.73 42.79 -42.58 36.99 40.81 -43.74 35.96 40.74 3 0 15.30-999 ?-999 ?-999 ? CH3 ACT C 201 mGLU~C 21 -40.56 35.63 40.96 -40.80 35.47 40.00 -38.40 36.17 41.95 -37.81 36.18 43.03 -39.39 35.06 41.61 -38.72 34.04 40.69 2 0 15.76-999 ?-999 ?-999 ? CH3 ACT C 201 mLYS~C 22 -38.20 37.09 41.02 -38.73 36.96 40.18 -37.71 39.01 42.45 -36.89 39.43 43.27 -37.27 38.20 41.22 -37.26 39.10 39.99 2 0 13.61-999 ?-999 ?-999 ? CH3 ACT C 201 mILE~C 23 -39.02 39.22 42.57 -39.57 38.81 41.84 -39.40 39.25 45.01 -39.07 39.86 46.03 -39.57 39.98 43.68 -41.06 40.29 43.42 3 0 10.65-999 ?-999 ?-999 ? CH3 ACT C 201 mARG~C 24 -39.62 37.94 45.01 -39.88 37.56 44.13 -38.05 37.16 46.75 -37.81 37.30 47.95 -39.48 37.15 46.24 -39.94 35.72 45.99 2 0 11.69-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU~C 25 -37.09 37.00 45.84 -37.41 36.89 44.90 -35.31 38.37 46.81 -34.55 38.47 47.78 -35.68 37.01 46.23 -34.79 36.68 45.03 3 0 12.11-999 ?-999 ?-999 ? CH3 ACT C 201 mALA~C 26 -35.85 39.43 46.21 -36.43 39.22 45.43 -36.19 40.96 48.08 -35.56 41.53 48.97 -35.58 40.78 46.69 -36.15 41.81 45.72 2 0 8.67-999 ?-999 ?-999 ? CH3 ACT C 201 mGLU~C 27 -37.42 40.47 48.25 -37.82 40.05 47.44 -37.23 39.86 50.59 -37.02 40.39 51.69 -38.09 40.57 49.54 -39.47 39.92 49.48 2 0 7.45-999 ?-999 ?-999 ? CH3 ACT C 201 mASP~C 28 -36.74 38.67 50.25 -37.00 38.36 49.33 -34.65 38.74 51.53 -34.23 38.76 52.69 -35.89 37.91 51.16 -35.43 36.60 50.52 2 0 10.34-999 ?-999 ?-999 ? CH3 ACT C 201 mGLY~C 29 -34.07 39.40 50.54 -34.50 39.29 49.64 -33.17 41.32 51.78 -32.46 41.47 52.77 -32.89 40.21 50.79-999.99-999.99-999.99 1 0 9.51-999 ?-999 ?-999 ? CH3 ACT C 201 mTRP~C 30 -34.20 42.11 51.53 -34.72 41.90 50.70 -34.92 42.70 53.82 -34.65 43.37 54.83 -34.51 43.20 52.44 -35.58 44.11 51.83 3 0 -6.40-999 ?-999 ?-999 ? CH3 ACT C 201s mASN~C 31 -35.54 41.52 53.90 -35.71 41.06 53.03 -34.71 40.56 56.04 -34.86 40.19 57.21 -35.92 41.00 55.21 -36.93 39.85 55.08 2 0 8.56-999 ?-999 ?-999 ? O ACT C 201 mSER.C 32 -33.53 40.58 55.44 -33.54 40.86 54.48 -31.82 41.45 56.93 -31.02 41.35 57.86 -32.31 40.22 56.18 -31.21 39.74 55.22 2 0 11.05-999 ?-999 ?-999 ? O ACT C 201 mARG.C 33 -32.31 42.63 56.52 -32.96 42.55 55.76 -30.41 44.04 57.17 -29.85 44.64 58.09 -31.92 43.90 57.13 -32.50 44.00 58.55 2 0 9.16-999 ?-999 ?-999 ? O ACT C 201 mASP~C 34 -29.76 43.50 56.14 -30.37 43.08 55.48 -27.93 44.44 54.84 -28.05 44.06 53.67 -28.30 43.51 55.99 -27.83 42.08 55.68 2 0 11.80-999 ?-999 ?-999 ? O ACT C 201 mPRO~C 35 -27.50 45.68 55.14 -27.44 45.88 56.12 -26.17 46.10 53.03 -26.36 46.32 51.84 -27.13 46.63 54.09 -26.53 47.80 54.88 3 0 11.49-999 ?-999 ?-999 ? O ACT C 201 mGLU~C 36 -25.12 45.39 53.46 -25.07 45.28 54.45 -24.82 43.84 51.57 -24.73 43.97 50.35 -24.16 44.84 52.52 -23.01 44.17 53.27 2 0 14.66-999 ?-999 ?-999 ? O2 EDO A 302 mARG~C 37 -25.50 42.84 52.13 -25.50 42.84 53.13 -27.15 42.46 50.32 -27.14 42.14 49.14 -26.17 41.84 51.31 -26.91 40.83 52.20 2 0 13.72-999 ?-999 ?-999 ? CH3 ACT C 201 mVAL~C 38 -27.99 43.36 50.81 -27.89 43.55 51.79 -28.35 44.85 48.84 -28.80 44.81 47.69 -28.98 44.01 49.95 -29.94 44.90 50.80 3 0 10.27-999 ?-999 ?-999 ? CH3 ACT C 201 mSER~C 39 -27.30 45.60 49.17 -27.02 45.52 50.13 -26.11 45.73 46.97 -26.05 46.30 45.88 -26.65 46.46 48.19 -25.51 47.25 48.85 2 0 12.15-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU~C 40 -25.71 44.48 47.14 -25.83 44.12 48.07 -26.11 43.44 44.89 -25.69 43.04 43.80 -25.14 43.72 46.03 -24.56 42.40 46.55 3 0 14.71-999 ?-999 ?-999 ? CH3 ACT C 201 mALA.C 41 -27.40 43.64 45.13 -27.61 43.97 46.05 -28.52 44.59 43.14 -29.22 44.53 42.13 -28.41 43.41 44.10 -29.77 43.16 44.76 2 0 12.82-999 ?-999 ?-999 ? CH3 ACT C 201 mTYR^C 42 -27.81 45.67 43.46 -27.26 45.56 44.29 -26.53 47.14 41.93 -25.47 46.74 42.40 -27.84 46.88 42.66 -28.18 48.06 43.58 3 0 13.34-999 ?-999 ?-999 ? CH3 ACT C 201 mTHR^C 43 -26.62 47.79 40.77 -27.54 48.06 40.50 -24.51 49.02 40.79 -24.97 49.74 41.69 -25.42 48.08 40.00 -25.75 48.74 38.65 2 0 16.85-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU^C 44 -23.22 49.02 40.47 -22.97 48.39 39.73 -22.68 51.36 41.03 -22.45 52.15 41.94 -22.28 49.90 41.16 -20.86 49.72 40.61 3 0 18.74-999 ?-999 ?-999 ? OXT ACT C 201 mASP^C 45 -23.29 51.70 39.90 -23.41 50.95 39.25 -25.24 53.19 39.72 -25.85 54.00 39.03 -23.73 53.07 39.63 -23.26 53.52 38.24 2 0 18.60-999 ?-999 ?-999 ? OXT ACT C 201 mTHR^C 46 -25.85 52.39 40.59 -25.24 51.80 41.12 -27.85 53.79 41.06 -27.23 54.55 41.81 -27.30 52.39 40.74 -27.75 51.37 41.82 2 0 15.07-999 ?-999 ?-999 ? OXT ACT C 201 mGLN^C 47 -29.00 54.11 40.48 -29.37 53.39 39.89 -30.96 55.17 41.44 -31.84 54.45 40.97 -29.66 55.40 40.68 -29.95 56.07 39.34 2 0 14.26-999 ?-999 ?-999 ? OXT ACT C 201 mTRP^C 48 -31.08 55.80 42.60 -30.29 56.39 42.82 -32.92 56.94 43.89 -32.28 57.97 44.06 -32.24 55.65 43.46 -31.84 55.03 44.80 3 0 10.94-999 ?-999 ?-999 ? OXT ACT C 201 mARG^C 49 -34.23 56.85 44.06 -34.65 56.01 43.71 -35.84 57.08 45.65 -36.62 56.24 45.21 -34.97 57.92 44.70 -35.89 58.76 43.82 2 0 10.33-999 ?-999 ?-999 ? OXT ACT C 201 mASN^C 50 -35.64 57.29 46.95 -34.93 57.96 47.14 -37.04 57.72 48.78 -36.35 58.45 49.49 -36.40 56.59 47.98 -35.45 55.77 48.86 2 0 7.20-999 ?-999 ?-999 ? OXT ACT C 201 mARG.C 51 -38.35 57.85 48.66 -38.79 57.16 48.08 -38.49 60.22 48.78 -38.44 60.40 47.56 -39.09 58.92 49.33 -38.94 58.83 50.85 2 0 8.82-999 ?-999 ?-999 ? OXT ACT C 201 mALA.C 52 -38.03 61.12 49.64 -38.11 60.86 50.61 -35.92 62.37 49.19 -35.28 63.42 49.15 -37.45 62.38 49.17 -37.97 63.55 50.01 2 0 12.28-999 ?-999 ?-999 ? OXT ACT C 201 mGLU^C 53 -35.35 61.17 49.22 -36.00 60.40 49.21 -33.37 60.34 47.99 -33.99 59.45 47.42 -33.91 60.99 49.26 -33.54 60.12 50.47 2 0 11.74-999 ?-999 ?-999 ? OXT ACT C 201 mPHE^C 54 -32.20 60.79 47.54 -31.79 61.51 48.10 -30.27 59.55 46.63 -29.57 59.91 47.58 -31.60 60.24 46.34 -31.36 61.34 45.30 3 0 12.85-999 ?-999 ?-999 ? OXT ACT C 201 mALA^C 55 -29.93 58.56 45.82 -30.63 58.35 45.13 -28.16 57.68 44.50 -28.95 57.41 43.59 -28.67 57.83 45.93 -28.88 56.47 46.57 2 0 13.23-999 ?-999 ?-999 ? OXT ACT C 201 mHIS.C 56 -26.86 57.85 44.30 -26.32 58.02 45.12 -25.29 56.67 42.66 -24.67 56.65 41.60 -26.30 57.78 42.95 -25.73 59.14 42.59 3 0 16.22-999 ?-999 ?-999 ? OXT ACT C 201 mASN~C 57 -25.12 55.76 43.61 -25.64 55.94 44.45 -24.52 53.61 44.53 -25.23 53.92 45.48 -24.24 54.62 43.42 -22.76 55.02 43.39 2 0 16.51-999 ?-999 ?-999 ? OXT ACT C 201 mARG~C 58 -23.98 52.40 44.39 -23.42 52.28 43.58 -23.81 51.73 46.82 -24.50 51.38 47.77 -24.22 51.36 45.39 -23.53 50.06 44.98 2 0 15.18-999 ?-999 ?-999 ? OXT ACT C 201 mGLU~C 59 -22.69 52.43 46.98 -22.20 52.67 46.13 -23.22 53.77 48.97 -23.47 53.67 50.18 -22.24 52.80 48.31 -20.83 53.40 48.28 2 0 16.07-999 ?-999 ?-999 ? O2 EDO A 302 mGLU~C 60 -23.78 54.69 48.20 -23.49 54.68 47.24 -26.01 54.87 49.15 -26.64 55.17 50.16 -24.74 55.63 48.77 -25.08 56.75 47.78 2 0 14.80-999 ?-999 ?-999 ? OXT ACT C 201 mALA~C 61 -26.38 53.89 48.33 -25.79 53.76 47.53 -27.30 52.29 49.92 -28.19 52.19 50.77 -27.55 53.08 48.63 -27.85 52.13 47.47 2 0 11.39-999 ?-999 ?-999 ? OXT ACT C 201 mLYS~C 62 -26.10 51.75 50.08 -25.47 51.91 49.32 -25.81 51.88 52.51 -26.28 51.46 53.58 -25.76 50.99 51.27 -24.36 50.37 51.13 2 0 12.67-999 ?-999 ?-999 ? OXT ACT C 201 mALA~C 63 -25.31 53.11 52.38 -24.95 53.32 51.47 -26.77 54.33 53.90 -27.07 54.44 55.10 -25.32 54.06 53.50 -24.62 55.35 53.10 2 0 11.41-999 ?-999 ?-999 ? O2 EDO A 302 mPHE~C 64 -27.65 54.46 52.91 -27.25 54.38 52.00 -29.66 53.51 53.93 -30.41 53.69 54.88 -29.07 54.69 53.16 -29.84 54.85 51.85 3 0 10.62-999 ?-999 ?-999 ? OXT ACT C 201 mLEU~C 65 -29.32 52.30 53.50 -28.69 52.29 52.72 -29.34 50.98 55.58 -30.07 50.51 56.46 -29.84 51.10 54.15 -29.44 49.85 53.35 3 0 8.87-999 ?-999 ?-999 ? O ACT C 201 mTHR~C 66 -28.11 51.42 55.83 -27.62 51.77 55.03 -28.36 52.30 58.07 -28.71 51.94 59.19 -27.55 51.38 57.17 -26.07 51.81 57.15 2 0 9.28-999 ?-999 ?-999 ? O2 EDO A 302 mARG~C 67 -28.69 53.49 57.57 -28.34 53.67 56.65 -30.89 53.84 58.54 -31.46 53.91 59.63 -29.49 54.42 58.34 -29.62 55.78 57.63 2 0 9.70-999 ?-999 ?-999 ? O2 EDO A 302 mLYS~C 68 -31.43 53.27 57.47 -30.84 53.27 56.66 -33.01 51.71 58.62 -33.96 51.85 59.40 -32.77 52.69 57.49 -33.07 52.00 56.15 2 0 -8.16-999 ?-999 ?-999 ? O ACT C 201s mTRP~C 69 -32.15 50.70 58.72 -31.39 50.71 58.06 -31.80 50.00 61.13 -31.85 49.16 62.03 -32.34 49.69 59.74 -31.86 48.33 59.21 3 0 9.14-999 ?-999 ?-999 ? O ACT C 201 mALA~C 70 -31.30 51.21 61.31 -31.26 51.78 60.48 -32.07 52.38 63.18 -32.18 52.60 64.39 -30.85 51.65 62.62 -29.67 52.60 62.50 2 0 9.16-999 ?-999 ?-999 ? O2 EDO A 302 mLYS~C 71 -32.99 52.74 62.29 -32.78 52.44 61.36 -35.49 52.65 62.62 -36.32 52.77 63.52 -34.21 53.47 62.64 -34.36 54.67 61.68 2 0 8.06-999 ?-999 ?-999 ? C1 EDO A 301 mGLU~C 72 -35.66 51.83 61.59 -34.92 51.84 60.92 -36.59 49.66 62.16 -36.02 48.74 61.57 -36.86 50.99 61.47 -37.22 50.79 59.99 2 0 8.17-999 ?-999 ?-999 ? C2 EDO A 301 mLEU^C 73 -37.00 49.58 63.42 -37.49 50.39 63.75 -37.80 47.29 64.06 -38.98 47.57 63.83 -36.76 48.39 64.23 -36.65 48.81 65.70 3 0 11.13-999 ?-999 ?-999 ? C2 EDO A 301 mASP^C 74 -37.34 46.05 64.17 -36.36 46.00 64.36 -38.94 44.93 62.70 -40.15 44.70 62.64 -38.19 44.87 64.02 -39.15 44.77 65.21 2 0 11.84-999 ?-999 ?-999 ? O ACT C 201 mTYR^C 75 -38.19 45.25 61.65 -37.23 45.39 61.90 -39.06 44.04 59.64 -38.27 43.10 59.63 -38.69 45.38 60.29 -37.60 46.09 59.48 3 0 -8.20-999 ?-999 ?-999 ? O ACT C 201s mARG^C 76 -40.29 43.98 59.13 -40.82 44.82 59.26 -41.49 43.30 57.15 -42.37 44.16 57.20 -40.82 42.80 58.43 -41.83 42.05 59.30 2 0 8.60-999 ?-999 ?-999 ? O ACT C 201 mLEU^C 77 -41.09 42.73 56.02 -40.42 41.99 56.16 -42.25 42.10 53.81 -41.88 40.92 53.82 -41.58 43.14 54.71 -40.40 43.73 53.92 3 0 6.84-999 ?-999 ?-999 ? O ACT C 201 mILE^C 78 -43.22 42.55 53.02 -43.45 43.52 53.17 -43.97 42.50 50.73 -44.48 43.63 50.71 -43.88 41.71 52.03 -45.32 41.28 52.44 3 0 8.37-999 ?-999 ?-999 ? CH3 ACT C 201 mLYS^C 79 -43.44 41.93 49.65 -43.02 41.04 49.84 -44.42 41.72 47.45 -44.63 40.53 47.69 -43.47 42.54 48.33 -42.09 42.52 47.67 2 0 -7.73-999 ?-999 ?-999 ? CH3 ACT C 201s mGLU^C 80 -44.97 42.35 46.42 -44.72 43.31 46.33 -45.89 42.31 44.13 -45.90 43.53 44.02 -45.87 41.65 45.51 -47.29 41.62 46.08 2 0 11.01-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU^C 81 -45.90 41.49 43.09 -45.89 40.52 43.33 -47.16 42.79 41.37 -48.26 42.46 41.81 -45.92 41.98 41.71 -45.86 40.80 40.73 3 0 13.10-999 ?-999 ?-999 ? CH3 ACT C 201 mTRP^C 82 -46.98 43.87 40.60 -46.02 44.09 40.40 -48.13 44.40 38.61 -49.10 43.88 38.06 -48.12 44.63 40.12 -48.02 46.13 40.39 3 0 14.69-999 ?-999 ?-999 ? CH3 ACT C 201 mALA^C 83 -47.04 44.78 37.94 -46.32 45.18 38.51 -45.47 44.55 36.09 -44.60 44.87 36.89 -46.94 44.62 36.49 -47.62 45.79 35.79 2 0 16.86-999 ?-999 ?-999 ? CH3 ACT C 201 mPHE^C 84 -45.20 44.13 34.87 -46.00 43.89 34.32 -43.81 44.22 32.88 -44.80 43.94 32.20 -43.83 44.04 34.39 -43.22 42.68 34.76 3 0 17.59-999 ?-999 ?-999 ? CH3 ACT C 201 mTHR^C 85 -42.69 44.72 32.37 -41.99 44.92 33.05 -41.04 44.92 30.63 -40.29 45.74 31.15 -42.53 44.93 30.94 -43.10 46.27 30.48 2 0 20.38-999 ?-999 ?-999 ? CH3 ACT C 201 mASP.C 86 -40.62 43.98 29.79 -41.35 43.38 29.45 -38.33 43.73 30.65 -38.44 42.77 31.41 -39.22 43.85 29.41 -38.79 45.04 28.56 2 0 21.66-999 ?-999 ?-999 ? CH3 ACT C 201 mASN.C 87 -37.45 44.71 30.85 -37.48 45.44 30.17 -36.99 45.51 33.18 -36.21 45.78 34.10 -36.52 44.69 31.99 -35.14 45.16 31.53 2 0 19.07-999 ?-999 ?-999 ? CH3 ACT C 201 mARG^C 88 -38.26 45.90 33.17 -38.78 45.61 32.36 -39.90 45.92 35.02 -40.66 45.15 34.43 -38.83 46.69 34.26 -39.48 47.97 33.72 2 0 16.47-999 ?-999 ?-999 ? CH3 ACT C 201 mILE^C 89 -39.95 46.13 36.32 -39.25 46.76 36.67 -41.55 46.57 38.07 -40.83 47.44 38.56 -40.95 45.50 37.16 -40.34 44.39 38.06 3 0 13.96-999 ?-999 ?-999 ? CH3 ACT C 201 mALA^C 90 -42.86 46.51 38.27 -43.32 45.78 37.77 -44.00 46.58 40.34 -44.70 45.58 40.15 -43.56 47.44 39.16 -44.76 48.04 38.47 2 0 12.61-999 ?-999 ?-999 ? CH3 ACT C 201 mVAL^C 91 -43.60 46.98 41.54 -43.09 47.84 41.53 -44.66 47.01 43.84 -44.45 48.20 44.03 -43.88 46.23 42.76 -42.55 45.75 43.40 3 0 9.75-999 ?-999 ?-999 ? CH3 ACT C 201 mARG^C 92 -45.56 46.31 44.52 -45.66 45.37 44.21 -45.80 46.22 46.89 -45.38 45.07 46.86 -46.33 46.88 45.62 -47.83 46.58 45.45 2 0 9.43-999 ?-999 ?-999 ? CH3 ACT C 201 mTYR^C 93 -45.78 46.95 48.00 -46.12 47.88 47.92 -45.73 47.02 50.49 -46.33 48.10 50.46 -45.28 46.33 49.22 -43.75 46.25 49.21 3 0 -7.17-999 ?-999 ?-999 ? CH3 ACT C 201s mALA^C 94 -45.46 46.37 51.61 -45.02 45.48 51.47 -44.80 46.33 53.90 -44.36 45.19 53.76 -45.79 46.91 52.91 -47.22 46.56 53.32 2 0 7.71-999 ?-999 ?-999 ? O ACT C 201 mTYR^C 95 -44.43 47.14 54.88 -44.80 48.07 54.84 -43.97 47.25 57.26 -44.42 48.40 57.34 -43.54 46.67 55.92 -42.06 46.99 55.59 3 0 -6.42-999 ?-999 ?-999 ? O ACT C 201s mGLU^C 96 -43.90 46.42 58.30 -43.57 45.50 58.07 -43.00 46.97 60.47 -42.05 46.20 60.31 -44.27 46.83 59.65 -45.23 45.82 60.28 2 0 9.23-999 ?-999 ?-999 ? O ACT C 201 mTRP^C 97 -43.00 47.95 61.36 -43.86 48.47 61.42 -42.23 49.21 63.27 -43.36 49.68 63.32 -41.83 48.24 62.17 -40.79 48.93 61.29 3 0 -9.58-999 ?-999 ?-999 ? O2 EDO A 301s mHIS^C 98 -41.29 49.51 64.16 -40.42 49.03 64.04 -40.31 51.33 65.41 -39.19 50.90 65.10 -41.55 50.49 65.21 -41.93 49.78 66.52 3 0 8.52-999 ?-999 ?-999 ? O2 EDO A 301 mASP.C 99 -40.49 52.55 65.91 -41.44 52.81 66.08 -38.92 53.20 67.63 -39.52 52.38 68.35 -39.35 53.41 66.18 -39.68 54.89 65.92 2 0 7.06-999 ?-999 ?-999 ? C1 EDO A 301 mASP.C 100 -37.90 53.91 68.08 -37.49 54.55 67.42 -38.19 54.59 70.48 -37.67 54.87 71.56 -37.44 53.74 69.45 -35.91 53.92 69.56 2 0 9.51-999 ?-999 ?-999 ? O1 EDO A 301 mSER.C 101 -39.40 54.98 70.13 -39.68 54.72 69.21 -41.48 54.87 71.30 -42.39 55.26 72.02 -40.26 55.74 71.04 -40.66 57.08 70.43 2 0 9.10-999 ?-999 ?-999 ? O1 EDO A 301 mGLY.C 102 -41.48 53.68 70.71 -40.69 53.49 70.13 -43.72 52.87 69.92 -44.77 52.25 70.10 -42.58 52.75 70.90-999.99-999.99-999.99 1 0 10.66-999 ?-999 ?-999 ? O1 EDO A 301 mASN.C 103 -43.54 53.67 68.87 -42.65 54.13 68.84 -44.48 52.80 66.76 -43.45 52.71 66.10 -44.59 53.85 67.87 -44.48 55.23 67.22 2 0 8.38-999 ?-999 ?-999 ? O1 EDO A 301 mTRP^C 104 -45.54 52.02 66.57 -46.29 52.16 67.21 -46.16 51.65 64.26 -47.03 52.52 64.34 -45.55 51.03 65.50 -46.37 49.79 65.87 3 0 8.96-999 ?-999 ?-999 ? O2 EDO A 301 mPHE^C 105 -45.71 51.19 63.10 -45.00 50.49 63.18 -46.32 50.58 60.82 -45.68 49.54 60.94 -46.21 51.69 61.83 -45.24 52.69 61.19 3 0 7.44-999 ?-999 ?-999 ? O2 EDO A 301 mARG^C 106 -47.17 50.81 59.82 -47.73 51.63 59.91 -46.99 50.90 57.56 -47.70 51.89 57.41 -47.24 49.91 58.68 -48.59 49.24 58.47 2 0 9.64-999 ?-999 ?-999 ? O2 EDO A 301 mSER^C 107 -45.93 50.65 56.79 -45.42 49.83 57.04 -46.02 50.84 54.40 -45.80 49.64 54.22 -45.59 51.52 55.69 -44.08 51.77 55.69 2 0 8.21-999 ?-999 ?-999 ? O ACT C 201 mTYR^C 108 -46.67 51.60 53.53 -46.80 52.55 53.83 -46.31 51.68 51.16 -46.12 52.89 51.10 -47.16 51.08 52.26 -48.62 51.48 52.05 3 0 8.94-999 ?-999 ?-999 ? OXT ACT C 201 mGLY^C 109 -45.81 50.83 50.27 -46.03 49.87 50.39 -45.24 50.84 47.83 -45.86 49.79 47.65 -44.99 51.38 49.22-999.99-999.99-999.99 1 0 6.86-999 ?-999 ?-999 ? OXT ACT C 201 mASN^C 110 -44.77 51.60 46.85 -44.37 52.46 47.18 -43.41 51.51 44.98 -42.91 52.63 45.12 -44.83 51.25 45.44 -45.77 52.18 44.66 2 0 8.38-999 ?-999 ?-999 ? OXT ACT C 201 mGLU^C 111 -42.75 50.49 44.45 -43.25 49.63 44.42 -41.29 50.17 42.52 -41.83 49.12 42.18 -41.39 50.67 43.95 -40.38 49.94 44.85 2 0 7.40-999 ?-999 ?-999 ? OXT ACT C 201 mASN^C 112 -40.63 50.95 41.69 -40.26 51.78 42.10 -38.98 50.31 40.02 -38.09 51.10 40.35 -40.46 50.62 40.28 -41.01 51.77 39.43 2 0 10.64-999 ?-999 ?-999 ? OXT ACT C 201 mTRP^C 113 -38.75 49.14 39.43 -39.59 48.65 39.18 -37.01 48.47 37.70 -37.84 48.12 36.86 -37.41 48.61 39.17 -37.29 47.21 39.78 3 0 11.57-999 ?-999 ?-999 ? CH3 ACT C 201 mGLU^C 114 -35.73 48.71 37.41 -35.19 49.00 38.20 -33.88 47.79 36.19 -32.98 48.22 36.91 -35.20 48.55 36.06 -34.98 49.91 35.40 2 0 14.99-999 ?-999 ?-999 ? CH3 ACT C 201 mPHE^C 115 -33.76 46.66 35.49 -34.56 46.46 34.91 -31.69 45.75 34.35 -32.16 45.90 33.22 -32.58 45.81 35.58 -33.02 44.37 35.90 3 0 16.34-999 ?-999 ?-999 ? CH3 ACT C 201 mASP.C 116 -30.39 45.52 34.56 -30.12 45.45 35.53 -29.50 43.92 33.02 -30.18 43.11 33.64 -29.48 45.39 33.44 -28.04 45.85 33.79 2 0 19.60-999 ?-999 ?-999 ? CH3 ACT C 201 mGLU.C 117 -28.76 43.59 31.97 -28.23 44.34 31.57 -28.18 41.18 32.43 -28.40 39.98 32.26 -28.75 42.22 31.47 -28.00 42.16 30.13 2 0 22.27-999 ?-999 ?-999 ? CH3 ACT C 201 mGLN.C 118 -27.46 41.64 33.45 -27.36 42.64 33.48 -27.79 40.52 35.64 -27.42 39.83 36.59 -26.88 40.74 34.44 -25.52 41.26 34.91 2 0 21.19-999 ?-999 ?-999 ? CH3 ACT C 201 mGLY.C 119 -28.98 41.12 35.61 -29.16 41.68 34.80 -29.74 41.91 37.87 -30.41 41.77 38.89 -29.92 40.95 36.71-999.99-999.99-999.99 1 0 17.79-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU.C 120 -28.84 42.88 37.73 -28.35 42.86 36.86 -29.56 45.03 38.53 -29.86 45.35 37.39 -28.62 43.86 38.78 -27.17 44.35 38.78 3 0 15.95-999 ?-999 ?-999 ? CH3 ACT C 201 mMETC 121 -30.02 45.68 39.60 -29.70 45.35 40.49 -30.21 48.13 39.23 -29.50 48.60 40.13 -30.93 46.80 39.41 -31.91 46.91 40.58 2 0 13.59-999 ?-999 ?-999 ? CH3 ACT C 201 mALA.C 122 -30.41 48.72 38.06 -31.03 48.22 37.45 -30.56 51.20 38.21 -29.97 52.23 38.51 -29.78 49.99 37.71 -29.62 50.07 36.19 2 0 15.60-999 ?-999 ?-999 ? OXT ACT C 201 mARG.C 123 -31.88 51.07 38.29 -32.24 50.18 38.01 -33.78 51.68 39.73 -34.39 50.64 39.51 -32.72 52.18 38.76 -33.42 52.85 37.57 2 0 13.37-999 ?-999 ?-999 ? OXT ACT C 201 mARG.C 124 -33.99 52.43 40.81 -33.40 53.24 40.86 -35.74 53.36 42.21 -35.13 54.30 42.74 -34.99 52.09 41.81 -34.34 51.48 43.06 2 0 -9.71-999 ?-999 ?-999 ? OXT ACT C 201s mPHE.C 125 -37.04 53.40 41.96 -37.39 52.58 41.50 -38.90 54.06 43.32 -39.83 53.33 42.95 -37.87 54.55 42.32 -38.56 55.12 41.08 3 0 9.45-999 ?-999 ?-999 ? OXT ACT C 201 mALA.C 126 -38.74 54.44 44.58 -37.96 55.04 44.74 -40.37 55.15 46.33 -39.74 56.13 46.71 -39.67 53.99 45.62 -38.91 53.15 46.65 2 0 6.45-999 ?-999 ?-999 ? OXT ACT C 201 mCYH.C 127 -41.68 55.01 46.49 -42.05 54.17 46.09 -43.12 55.20 48.33 -43.61 54.09 48.12 -42.49 55.99 47.19 -43.55 56.57 46.25 2 0 7.90-999 ?-999 ?-999 ? OXT ACT C 201 mILE.C 128 -43.11 55.78 49.53 -42.75 56.71 49.54 -44.36 55.99 51.66 -43.92 57.11 51.92 -43.61 55.07 50.71 -42.42 54.45 51.49 3 0 -7.11-999 ?-999 ?-999 ? OXT ACT C 201s mASN.C 129 -45.48 55.51 52.19 -45.74 54.59 51.88 -46.45 55.48 54.42 -46.56 54.25 54.38 -46.25 56.29 53.15 -47.56 56.76 52.53 2 0 8.83-999 ?-999 ?-999 ? O2 EDO A 301 mASP.C 130 -46.48 56.19 55.54 -46.45 57.18 55.41 -47.86 55.74 57.60 -48.36 56.86 57.71 -46.56 55.55 56.84 -45.39 56.07 57.68 2 0 6.39-999 ?-999 ?-999 ? O2 EDO A 301 mMETC 131 -48.40 54.65 58.12 -47.88 53.81 57.95 -49.39 54.19 60.30 -48.96 53.06 60.49 -49.64 54.70 58.88 -50.71 53.85 58.20 2 0 8.44-999 ?-999 ?-999 ? O2 EDO A 301 mPRO.C 132 -49.64 55.03 61.31 -49.97 55.94 61.05 -50.43 53.47 63.01 -51.60 53.55 62.62 -49.43 54.59 62.69 -49.71 55.85 63.51 3 0 8.32-999 ?-999 ?-999 ? O2 EDO A 301 mILE.C 133 -49.97 52.44 63.71 -49.00 52.48 63.93 -50.57 50.94 65.53 -49.51 51.26 66.07 -50.85 51.34 64.09 -50.65 50.07 63.21 3 0 11.43-999 ?-999 ?-999 ? O2 EDO A 301 mLYS~C 134 -51.53 50.26 66.15 -52.36 50.12 65.61 -50.63 48.45 67.36 -50.77 47.78 66.33 -51.34 49.79 67.51 -52.69 49.59 68.21 2 0 14.02-999 ?-999 ?-999 ? O2 EDO A 301 mALA~C 135 -49.85 48.06 68.36 -49.82 48.70 69.13 -50.04 45.63 67.97 -49.65 44.73 67.22 -49.12 46.81 68.31 -48.42 46.56 69.64 2 0 15.08-999 ?-999 ?-999 ? O2 EDO A 301 mGLN~C 136 -51.25 45.62 68.51 -51.46 46.41 69.09 -52.68 44.47 66.81 -53.22 43.44 66.39 -52.18 44.53 68.25 -53.37 44.59 69.21 2 0 18.29-999 ?-999 ?-999 ? O2 EDO A 301 mGLU~C 137 -52.50 45.55 66.06 -52.05 46.31 66.53 -51.91 45.05 63.69 -52.14 45.01 62.48 -52.95 45.59 64.67 -53.33 47.03 64.28 2 0 16.82-999 ?-999 ?-999 ? O2 EDO A 301 mARG~C 138 -50.76 44.63 64.22 -50.69 44.73 65.21 -50.18 42.79 62.70 -50.82 41.95 63.33 -49.70 44.07 63.38 -48.46 43.74 64.22 2 0 15.90-999 ?-999 ?-999 ? O2 EDO A 301 mLYS.C 139 -49.87 42.66 61.42 -49.34 43.43 61.04 -49.09 40.57 60.32 -49.29 39.40 59.99 -50.26 41.49 60.64 -50.92 41.93 59.33 2 0 16.04-999 ?-999 ?-999 ? O ACT C 201 mPHE.C 140 -47.87 41.09 60.42 -47.85 42.04 60.71 -46.02 39.75 61.38 -45.53 40.53 62.21 -46.67 40.30 60.11 -45.66 41.15 59.33 3 0 13.98-999 ?-999 ?-999 ? O ACT C 201 mHIS.C 141 -45.99 38.42 61.53 -46.37 37.91 60.76 -44.49 36.59 62.59 -44.58 35.65 63.38 -45.43 37.80 62.73 -46.57 37.40 63.66 3 0 16.43-999 ?-999 ?-999 ? O ACT C 201 mTRP.C 142 -43.59 36.60 61.62 -43.61 37.41 61.03 -41.32 35.80 62.11 -41.06 36.94 62.49 -42.66 35.48 61.46 -42.47 35.17 59.97 3 0 16.49-999 ?-999 ?-999 ? O ACT C 201 mPRO.C 143 -40.45 34.79 62.29 -40.75 33.89 61.98 -38.40 36.09 62.04 -38.30 35.89 60.83 -39.15 35.08 62.91 -38.46 33.71 62.92 3 0 17.08-999 ?-999 ?-999 ? O ACT C 201 mLEU.C 144 -37.90 37.17 62.63 -38.04 37.22 63.62 -36.28 37.48 60.83 -35.45 36.63 61.18 -37.18 38.17 61.84 -36.35 39.10 62.73 3 0 14.01-999 ?-999 ?-999 ? O ACT C 201 mGLY.C 145 -36.46 37.85 59.57 -37.14 38.57 59.44 -36.68 36.92 57.37 -37.71 37.58 57.23 -35.71 37.24 58.49-999.99-999.99-999.99 1 0 13.18-999 ?-999 ?-999 ? O ACT C 201 mARG.C 146 -36.36 35.90 56.58 -35.51 35.44 56.84 -38.63 35.16 55.81 -38.88 34.43 56.76 -37.19 35.52 55.45 -36.55 34.35 54.70 2 0 13.35-999 ?-999 ?-999 ? CH3 ACT C 201 mARG.C 147 -39.57 35.69 55.03 -39.24 36.28 54.30 -41.22 33.93 54.86 -40.90 33.52 53.74 -40.98 35.39 55.26 -41.88 36.30 54.42 2 0 13.58-999 ?-999 ?-999 ? CH3 ACT C 201 mPRO.C 148 -41.77 33.13 55.78 -41.97 33.56 56.66 -42.92 31.56 54.24 -43.78 32.39 53.97 -42.04 31.72 55.48 -42.72 31.21 56.75 3 0 17.28-999 ?-999 ?-999 ? CH3 ACT C 201 mASP.C 149 -42.71 30.47 53.50 -41.98 29.87 53.84 -44.96 29.99 52.64 -45.83 30.13 51.78 -43.49 30.22 52.30 -42.93 29.00 51.56 2 0 18.48-999 ?-999 ?-999 ? CH3 ACT C 201 mASP.C 150 -45.23 29.63 53.89 -44.43 29.55 54.49 -47.35 30.66 54.68 -48.57 30.65 54.84 -46.60 29.38 54.34 -46.61 28.46 55.57 2 0 20.59-999 ?-999 ?-999 ? CH3 ACT C 201 mHIS.C 151 -46.62 31.77 54.78 -45.65 31.66 54.60 -47.97 33.68 53.94 -47.44 33.73 52.83 -47.25 33.04 55.12 -46.21 34.00 55.69 3 0 17.86-999 ?-999 ?-999 ? CH3 ACT C 201 mPRO.C 152 -49.19 34.18 54.17 -49.50 34.07 55.11 -49.32 36.03 52.48 -48.53 36.73 53.12 -50.01 34.83 53.13 -51.26 35.25 53.90 3 0 17.64-999 ?-999 ?-999 ? CH3 ACT C 201 mGLY~C 153 -49.63 36.25 51.21 -50.28 35.60 50.82 -49.72 38.69 50.70 -50.72 38.77 51.42 -49.04 37.35 50.46-999.99-999.99-999.99 1 0 14.97-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU~C 154 -49.19 39.74 50.08 -48.40 39.51 49.50 -51.22 41.19 50.02 -51.94 41.74 50.85 -49.72 41.08 50.25 -48.99 42.06 49.32 3 0 13.19-999 ?-999 ?-999 ? CH3 ACT C 201 mSER~C 155 -51.70 40.68 48.89 -51.01 40.25 48.31 -54.01 39.79 49.33 -55.22 39.80 49.17 -53.12 40.76 48.56 -53.32 40.52 47.06 2 0 16.47-999 ?-999 ?-999 ? CH3 ACT C 201 mGLU~C 156 -53.40 38.96 50.17 -52.41 39.06 50.22 -54.27 38.34 52.42 -54.73 37.53 53.22 -54.16 37.98 50.94 -53.52 36.60 50.79 2 0 18.60-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU~C 157 -53.84 39.54 52.77 -53.49 40.10 52.02 -54.93 41.07 54.39 -54.90 41.77 55.40 -53.89 39.98 54.16 -52.51 40.47 54.60 3 0 17.71-999 ?-999 ?-999 ? CH3 ACT C 201 mGLY.C 158 -55.85 41.22 53.43 -55.76 40.59 52.66 -56.34 43.60 53.86 -57.02 44.41 54.50 -56.88 42.22 53.54-999.99-999.99-999.99 1 0 19.51-999 ?-999 ?-999 ? CH3 ACT C 201 mLEU.C 159 -55.12 43.88 53.42 -54.68 43.13 52.93 -55.42 46.31 53.25 -55.80 46.42 52.08 -54.49 45.17 53.66 -53.17 45.29 52.89 3 0 16.55-999 ?-999 ?-999 ? CH3 ACT C 201 mASN.D 4 -75.57 56.09 28.33 -75.36 57.06 28.27 -74.94 53.97 29.44 -75.03 54.22 30.64 -75.87 54.63 28.43 -75.78 53.94 27.05 2 0 28.18-999 ?-999 ?-999 ? CH3 ACT D 201 mALA.D 5 -74.03 53.14 28.95 -74.07 53.04 27.96 -71.77 53.25 29.87 -71.24 53.68 28.85 -73.06 52.44 29.79 -72.76 51.05 29.21 2 0 25.96-999 ?-999 ?-999 ? CH3 ACT D 201 mGLN.D 6 -71.27 53.46 31.09 -71.81 53.05 31.82 -68.81 53.53 30.77 -68.31 52.59 31.39 -70.05 54.24 31.31 -69.88 54.50 32.80 2 0 22.16-999 ?-999 ?-999 ? CH3 ACT D 201 mVAL.D 7 -68.34 53.97 29.61 -68.86 54.73 29.22 -66.16 54.53 28.68 -66.52 55.55 28.10 -67.15 53.40 28.99 -67.51 52.66 27.68 3 0 21.40-999 ?-999 ?-999 ? CH3 ACT D 201 mARG.D 8 -64.91 54.33 29.09 -64.75 53.46 29.55 -62.61 54.71 28.29 -61.77 54.18 29.02 -63.87 55.33 28.88 -63.54 56.04 30.20 2 0 18.43-999 ?-999 ?-999 ? CH3 ACT D 201 mPRO.D 9 -62.48 54.74 26.96 -63.24 55.18 26.47 -60.08 55.03 26.56 -60.21 56.20 26.92 -61.31 54.17 26.29 -61.72 54.19 24.82 3 0 19.27-999 ?-999 ?-999 ? CH3 ACT D 201 mPRO.D 10 -58.87 54.48 26.37 -58.15 55.14 26.58 -59.02 52.04 26.91 -59.08 52.27 28.12 -58.56 53.11 25.93 -57.04 53.13 25.79 3 0 18.87-999 ?-999 ?-999 ? CH3 ACT D 201 mLEU.D 11 -59.32 50.86 26.37 -59.22 50.82 25.38 -58.68 48.66 27.23 -57.83 48.58 26.34 -59.77 49.73 27.18 -61.04 49.13 26.58 3 0 20.31-999 ?-999 ?-999 ? CH3 ACT D 201 mPRO.D 12 -58.69 47.83 28.28 -59.41 47.99 28.96 -58.08 45.63 27.45 -59.25 45.53 27.06 -57.68 46.77 28.38 -57.74 46.38 29.85 3 0 20.88-999 ?-999 ?-999 ? CH3 ACT D 201 mPRO.D 13 -57.12 44.77 27.05 -57.48 44.06 26.44 -55.00 45.95 26.70 -55.24 46.20 25.52 -55.71 44.82 27.43 -55.20 43.45 26.99 3 0 22.51-999 ?-999 ?-999 ? CH3 ACT D 201 mPHE.D 14 -54.12 46.64 27.42 -54.00 46.32 28.36 -52.20 47.37 26.01 -51.64 46.28 26.17 -53.40 47.77 26.84 -52.93 48.71 27.96 3 0 20.37-999 ?-999 ?-999 ? CH3 ACT D 201 mTHR~D 15 -51.81 48.26 25.11 -52.41 49.06 25.05 -49.76 49.23 24.81 -50.24 50.03 25.61 -50.62 48.08 24.29 -50.89 48.30 22.79 2 0 21.98-999 ?-999 ?-999 ? CH3 ACT D 201 mARG~D 16 -48.52 49.33 24.36 -48.23 48.63 23.70 -48.30 51.77 24.50 -48.38 52.66 25.36 -47.68 50.42 24.85 -46.27 50.33 24.27 2 0 20.47-999 ?-999 ?-999 ? CH3 ACT D 201 mGLU~D 17 -48.75 51.92 23.26 -48.63 51.12 22.67 -50.66 53.49 23.56 -50.86 54.63 23.97 -49.36 53.17 22.82 -49.64 53.16 21.31 2 0 20.46-999 ?-999 ?-999 ? CH3 ACT D 201 mSER~D 18 -51.54 52.51 23.73 -51.27 51.61 23.37 -52.59 53.06 25.90 -53.36 53.79 26.51 -52.79 52.80 24.41 -53.83 51.69 24.17 2 0 19.12-999 ?-999 ?-999 ? CH3 ACT D 201 mALA~D 19 -51.54 52.47 26.47 -51.00 51.89 25.86 -50.75 54.11 28.07 -51.15 54.80 29.01 -51.23 52.67 27.89 -50.15 51.69 28.35 2 0 16.27-999 ?-999 ?-999 ? CH3 ACT D 201 mILE~D 20 -49.89 54.57 27.16 -49.64 53.90 26.46 -50.53 56.92 27.05 -50.57 57.97 27.69 -49.38 55.93 27.22 -48.30 56.16 26.15 3 0 15.33-999 ?-999 ?-999 ? CH3 ACT D 201 mGLU~D 21 -51.48 56.59 26.17 -51.32 55.72 25.70 -53.48 57.49 27.22 -53.93 58.55 27.64 -52.64 57.44 25.95 -53.49 56.90 24.79 2 0 15.77-999 ?-999 ?-999 ? CH3 ACT D 201 mLYS~D 22 -53.68 56.33 27.84 -53.25 55.54 27.39 -53.87 57.14 30.13 -54.59 57.86 30.83 -54.47 56.23 29.06 -54.47 54.78 29.57 2 0 13.62-999 ?-999 ?-999 ? CH3 ACT D 201 mILE~D 23 -52.55 57.12 30.24 -52.09 56.50 29.60 -51.99 59.43 30.92 -52.22 60.22 31.83 -51.84 57.93 31.22 -50.35 57.53 31.26 3 0 10.67-999 ?-999 ?-999 ? CH3 ACT D 201 mARG~D 24 -51.86 59.81 29.65 -51.69 59.06 29.01 -53.38 61.75 29.58 -53.52 62.86 30.10 -51.98 61.21 29.27 -51.69 61.40 27.78 2 0 11.68-999 ?-999 ?-999 ? CH3 ACT D 201 mLEU~D 25 -54.40 60.97 29.27 -54.16 60.10 28.85 -55.98 61.58 31.04 -56.66 62.51 31.47 -55.77 61.40 29.54 -56.77 60.39 28.97 3 0 12.06-999 ?-999 ?-999 ? CH3 ACT D 201 mALA~D 26 -55.40 60.68 31.83 -54.88 59.97 31.35 -54.80 62.01 33.77 -55.32 62.75 34.61 -55.52 60.76 33.28 -54.94 59.51 33.93 2 0 8.63-999 ?-999 ?-999 ? CH3 ACT D 201 mGLU~D 27 -53.61 62.24 33.24 -53.30 61.56 32.57 -53.63 64.68 33.32 -53.69 65.59 34.15 -52.84 63.41 33.63 -51.51 63.46 32.87 2 0 7.40-999 ?-999 ?-999 ? CH3 ACT D 201 mASP~D 28 -54.25 64.73 32.15 -54.12 63.93 31.56 -56.19 66.10 32.76 -56.51 67.22 33.15 -55.05 65.90 31.77 -55.65 65.73 30.36 2 0 10.28-999 ?-999 ?-999 ? CH3 ACT D 201 mGLY~D 29 -56.81 64.99 33.18 -56.46 64.14 32.80 -57.48 65.65 35.46 -58.12 66.57 35.97 -57.91 65.08 34.12-999.99-999.99-999.99 1 0 9.48-999 ?-999 ?-999 ? CH3 ACT D 201 mTRP~D 30 -56.42 65.11 36.03 -55.99 64.36 35.52 -55.47 67.04 37.22 -55.59 67.80 38.19 -55.97 65.60 37.32 -54.88 64.69 37.90 3 0 -6.32-999 ?-999 ?-999 ? CH3 ACT D 201s mASN~D 31 -54.95 67.43 36.06 -54.91 66.74 35.35 -55.64 69.80 35.84 -55.42 71.01 35.79 -54.48 68.81 35.91 -53.58 68.96 34.68 2 0 8.51-999 ?-999 ?-999 ? CH3 ACT D 201 mSER.D 32 -56.87 69.30 35.83 -56.92 68.30 35.84 -58.37 70.58 37.25 -59.11 71.53 37.48 -58.03 70.18 35.81 -59.25 69.49 35.18 2 0 11.04-999 ?-999 ?-999 ? OXT ACT D 201 mARG.D 33 -57.82 69.83 38.20 -57.24 69.09 37.85 -59.55 70.11 39.92 -60.00 70.80 40.83 -58.05 70.07 39.62 -57.38 71.38 40.04 2 0 9.17-999 ?-999 ?-999 ? OXT ACT D 201 mASP~D 34 -60.31 69.33 39.16 -59.78 68.80 38.49 -62.16 67.88 39.83 -62.16 66.89 39.11 -61.77 69.25 39.28 -62.38 69.46 37.89 2 0 11.73-999 ?-999 ?-999 ? OXT ACT D 201 mPRO~D 35 -62.52 67.80 41.13 -62.49 68.67 41.62 -63.97 65.73 41.01 -63.84 64.51 40.84 -62.91 66.53 41.76 -63.38 66.97 43.14 3 0 11.46-999 ?-999 ?-999 ? OXT ACT D 201 mGLU~D 36 -65.03 66.39 40.57 -65.02 67.37 40.78 -65.58 65.07 38.56 -65.75 63.87 38.35 -66.10 65.72 39.85 -67.22 66.72 39.53 2 0 14.68-999 ?-999 ?-999 ? CH3 ACT D 201 mARG~D 37 -64.93 65.86 37.72 -64.85 66.81 38.03 -63.44 64.18 36.65 -63.57 63.15 35.99 -64.39 65.36 36.46 -63.65 66.49 35.72 2 0 13.63-999 ?-999 ?-999 ? CH3 ACT D 201 mVAL~D 38 -62.49 64.33 37.57 -62.50 65.21 38.04 -62.19 61.99 38.34 -61.83 60.89 37.92 -61.53 63.27 37.82 -60.45 63.74 38.83 3 0 10.21-999 ?-999 ?-999 ? CH3 ACT D 201 mSER~D 39 -63.16 62.13 39.24 -63.38 63.08 39.47 -64.56 60.08 38.80 -64.75 58.89 39.06 -63.83 60.97 39.81 -64.81 61.41 40.90 2 0 12.13-999 ?-999 ?-999 ? CH3 ACT D 201 mLEU~D 40 -64.95 60.64 37.67 -64.71 61.61 37.56 -64.85 58.78 36.00 -65.39 57.89 35.33 -65.68 59.86 36.67 -66.28 60.79 35.61 3 0 14.71-999 ?-999 ?-999 ? CH3 ACT D 201 mALA.D 41 -63.53 58.83 36.18 -63.22 59.60 36.74 -62.57 56.58 36.43 -61.99 55.58 36.01 -62.65 57.84 35.58 -61.25 58.43 35.41 2 0 12.90-999 ?-999 ?-999 ? CH3 ACT D 201 mTYR^D 42 -63.18 56.62 37.61 -63.65 57.48 37.80 -64.50 54.80 38.66 -65.54 55.44 38.52 -63.15 55.49 38.54 -62.69 56.00 39.91 3 0 13.49-999 ?-999 ?-999 ? CH3 ACT D 201 mTHR^D 43 -64.47 53.50 38.90 -63.55 53.11 38.97 -66.46 53.26 40.25 -65.88 53.89 41.13 -65.70 52.73 39.05 -65.40 51.24 39.29 2 0 16.95-999 ?-999 ?-999 ? O ACT D 201 mLEU^D 44 -67.77 53.02 40.29 -68.13 52.51 39.51 -68.12 52.86 42.72 -68.24 53.47 43.78 -68.57 53.49 41.41 -70.05 53.21 41.16 3 0 18.67-999 ?-999 ?-999 ? O ACT D 201 mASP^D 45 -67.60 51.63 42.64 -67.58 51.25 41.72 -65.59 50.87 43.82 -64.99 49.90 44.27 -67.12 50.92 43.82 -67.68 49.50 43.87 2 0 18.65-999 ?-999 ?-999 ? O ACT D 201 mTHR^D 46 -64.97 51.94 43.32 -65.58 52.66 43.01 -62.86 51.85 44.61 -63.38 52.32 45.62 -63.51 52.01 43.24 -63.08 53.34 42.58 2 0 15.10-999 ?-999 ?-999 ? O ACT D 201 mGLN^D 47 -61.70 51.19 44.64 -61.39 50.86 43.75 -59.62 51.67 45.79 -58.81 51.36 44.92 -60.97 50.97 45.89 -60.75 49.47 46.13 2 0 14.27-999 ?-999 ?-999 ? O ACT D 201 mTRP^D 48 -59.39 52.60 46.70 -60.13 52.72 47.37 -57.39 53.38 48.02 -57.97 53.25 49.10 -58.16 53.39 46.72 -58.46 54.87 46.53 3 0 10.95-999 ?-999 ?-999 ? O ACT D 201 mARG^D 49 -56.08 53.53 47.90 -55.75 53.47 46.96 -54.33 54.85 48.45 -53.61 54.61 47.48 -55.22 53.77 49.05 -54.33 52.60 49.49 2 0 10.36-999 ?-999 ?-999 ? O ACT D 201 mASN^D 50 -54.45 56.06 48.99 -55.14 56.11 49.72 -52.86 57.54 49.81 -53.42 58.02 50.79 -53.66 57.21 48.56 -54.56 58.39 48.20 2 0 7.20-999 ?-999 ?-999 ? O ACT D 201 mARG.D 51 -51.55 57.28 49.76 -51.24 56.93 48.88 -51.21 56.58 52.02 -51.27 55.36 51.82 -50.68 57.49 50.91 -50.67 58.97 51.33 2 0 8.85-999 ?-999 ?-999 ? O ACT D 201 mALA.D 52 -51.59 57.13 53.17 -51.50 58.13 53.21 -53.61 56.45 54.43 -54.17 56.12 55.48 -52.10 56.30 54.26 -51.39 56.64 55.56 2 0 11.47-999 ?-999 ?-999 ? O ACT A 203 mGLU^D 53 -54.26 56.93 53.37 -53.66 57.13 52.60 -56.37 56.15 52.41 -55.77 55.70 51.43 -55.71 57.16 53.33 -55.98 58.55 52.78 2 0 11.77-999 ?-999 ?-999 ? O ACT D 201 mPHE^D 54 -57.63 55.80 52.69 -58.01 56.25 53.50 -59.71 55.39 51.39 -60.33 56.22 52.06 -58.36 54.85 51.86 -58.61 53.54 52.61 3 0 12.80-999 ?-999 ?-999 ? O ACT D 201 mALA^D 55 -60.15 54.90 50.24 -59.52 54.26 49.81 -62.08 53.98 49.16 -61.39 53.13 48.60 -61.44 55.28 49.65 -61.24 56.24 48.48 2 0 13.21-999 ?-999 ?-999 ? O ACT D 201 mHIS.D 56 -63.38 53.83 49.37 -63.83 54.61 49.81 -65.20 52.75 47.96 -65.93 51.79 47.70 -64.07 52.61 48.98 -64.58 51.88 50.22 3 0 16.26-999 ?-999 ?-999 ? O ACT D 201 mASN~D 57 -65.33 53.94 47.39 -64.71 54.64 47.75 -65.99 55.54 45.71 -65.19 56.31 46.24 -66.32 54.21 46.35 -67.77 54.18 46.88 2 0 16.57-999 ?-999 ?-999 ? O ACT D 201 mARG~D 58 -66.59 55.81 44.55 -67.22 55.10 44.23 -66.56 58.31 44.66 -65.79 59.27 44.56 -66.32 57.05 43.84 -67.15 57.11 42.55 2 0 15.20-999 ?-999 ?-999 ? O ACT D 201 mGLU~D 59 -67.61 58.33 45.47 -68.17 57.49 45.47 -66.78 59.78 47.29 -66.40 60.93 47.51 -67.90 59.51 46.28 -69.22 59.35 47.02 2 0 16.50-999 ?-999 ?-999 ? O ACT D 201 mGLU~D 60 -66.26 58.73 47.91 -66.66 57.84 47.67 -63.93 59.39 48.16 -63.17 60.20 48.69 -65.18 58.91 48.88 -64.89 57.60 49.63 2 0 14.78-999 ?-999 ?-999 ? O ACT D 201 mALA~D 61 -63.72 58.90 46.94 -64.40 58.23 46.63 -62.74 60.81 45.85 -61.80 61.59 45.98 -62.57 59.32 46.16 -62.47 58.52 44.86 2 0 11.38-999 ?-999 ?-999 ? O ACT D 201 mLYS~D 62 -63.94 61.19 45.44 -64.62 60.46 45.37 -63.99 63.49 46.34 -63.46 64.59 46.22 -64.21 62.59 45.12 -65.65 62.75 44.61 2 0 12.58-999 ?-999 ?-999 ? O ACT D 201 mALA~D 63 -64.39 63.01 47.52 -64.82 62.11 47.48 -62.72 63.99 49.01 -62.29 65.07 49.42 -64.21 63.78 48.75 -64.86 63.06 49.92 2 0 13.77-999 ?-999 ?-999 ? O ACT D 201 mPHE~D 64 -61.93 62.94 48.77 -62.41 62.12 48.46 -59.92 64.09 48.01 -59.10 64.92 48.41 -60.49 63.03 48.95 -59.81 61.69 48.63 3 0 10.53-999 ?-999 ?-999 ? O ACT D 201 mLEU~D 65 -60.34 64.05 46.75 -61.00 63.33 46.55 -60.20 66.44 46.15 -59.41 67.36 45.95 -59.85 65.01 45.76 -60.43 64.68 44.39 3 0 8.79-999 ?-999 ?-999 ? OXT ACT D 201 mTHR~D 66 -61.39 66.63 46.72 -61.95 65.81 46.82 -60.85 68.45 48.23 -60.37 69.58 48.17 -61.81 67.96 47.14 -63.25 67.95 47.67 2 0 11.74-999 ?-999 ?-999 ? OXT ACT D 201 mARG~D 67 -60.57 67.59 49.20 -61.03 66.71 49.13 -58.26 68.18 49.71 -57.54 69.09 50.14 -59.65 67.95 50.28 -59.58 66.84 51.33 2 0 11.09-999 ?-999 ?-999 ? CH3 ACT A 203 mLYS~D 68 -57.88 67.35 48.75 -58.56 66.66 48.51 -56.27 68.82 47.54 -55.25 69.43 47.86 -56.56 67.44 48.13 -56.44 66.38 47.03 2 0 -8.13-999 ?-999 ?-999 ? OXT ACT D 201s mTRP~D 69 -57.16 69.31 46.68 -57.96 68.74 46.51 -57.26 71.82 46.89 -57.08 72.96 46.46 -56.91 70.60 46.06 -57.55 70.64 44.67 3 0 9.05-999 ?-999 ?-999 ? OXT ACT D 201 mALA~D 70 -57.75 71.58 48.10 -57.88 70.61 48.31 -56.73 72.90 49.76 -56.51 73.97 50.33 -58.06 72.66 49.03 -59.13 72.22 50.02 2 0 11.12-999 ?-999 ?-999 ? CH3 ACT A 203 mLYS~D 71 -55.86 71.90 49.71 -56.18 71.11 49.19 -53.39 72.21 49.38 -52.51 73.03 49.67 -54.54 71.95 50.35 -54.27 70.64 51.09 2 0 -7.63-999 ?-999 ?-999 ? CH3 ACT A 203s mGLU~D 72 -53.38 71.50 48.26 -54.14 70.87 48.17 -52.74 72.70 46.24 -53.55 72.43 45.35 -52.32 71.65 47.27 -52.04 70.30 46.60 2 0 8.96-999 ?-999 ?-999 ? OXT ACT D 201 mLEU^D 73 -52.17 73.89 46.37 -51.50 73.94 47.12 -51.57 75.17 44.30 -50.38 74.85 44.37 -52.50 75.02 45.50 -52.49 76.30 46.34 3 0 11.37-999 ?-999 ?-999 ? OXT ACT D 201 mASP^D 74 -52.11 75.68 43.20 -53.08 75.91 43.29 -50.69 74.55 41.56 -49.52 74.50 41.19 -51.35 75.87 41.96 -50.30 76.97 42.14 2 0 11.81-999 ?-999 ?-999 ? OXT ACT D 201 mTYR^D 75 -51.48 73.49 41.65 -52.41 73.71 41.95 -50.80 71.90 39.84 -51.64 72.23 39.00 -51.06 72.13 41.33 -52.15 71.18 41.85 3 0 -8.17-999 ?-999 ?-999 ? OXT ACT D 201s mARG^D 76 -49.62 71.37 39.53 -49.04 71.21 40.32 -48.62 69.65 38.20 -47.69 69.39 38.96 -49.22 71.04 38.16 -48.21 72.05 37.62 2 0 8.59-999 ?-999 ?-999 ? OXT ACT D 201 mLEU^D 77 -49.14 68.76 37.35 -49.83 69.15 36.75 -48.20 66.81 36.00 -48.62 67.23 34.92 -48.74 67.35 37.32 -49.96 66.51 37.71 3 0 6.82-999 ?-999 ?-999 ? CH3 ACT D 201 mILE^D 78 -47.27 65.86 36.10 -46.99 65.67 37.04 -46.67 63.67 35.28 -46.08 63.28 36.28 -46.71 65.17 34.94 -45.27 65.61 34.60 3 0 8.31-999 ?-999 ?-999 ? CH3 ACT D 201 mLYS^D 79 -47.34 62.86 34.46 -47.80 63.33 33.71 -46.56 60.74 33.54 -46.44 61.28 32.44 -47.37 61.41 34.65 -48.79 60.85 34.56 2 0 -7.74-999 ?-999 ?-999 ? CH3 ACT D 201s mGLU^D 80 -46.03 59.55 33.82 -46.21 59.22 34.75 -45.30 57.33 33.04 -45.24 56.84 34.17 -45.26 58.83 32.82 -43.80 59.30 32.84 2 0 11.01-999 ?-999 ?-999 ? CH3 ACT D 201 mLEU^D 81 -45.41 56.59 31.94 -45.45 57.12 31.10 -44.20 54.49 32.55 -43.08 54.94 32.28 -45.46 55.14 31.99 -45.66 54.58 30.57 3 0 13.16-999 ?-999 ?-999 ? CH3 ACT D 201 mTRP^D 82 -44.38 53.44 33.35 -45.34 53.23 33.57 -43.35 51.31 33.19 -42.44 50.86 32.50 -43.24 52.68 33.84 -43.23 52.51 35.36 3 0 14.78-999 ?-999 ?-999 ? CH3 ACT D 201 mALA^D 83 -44.49 50.66 33.41 -45.14 51.16 33.98 -46.25 49.08 32.79 -47.03 49.77 33.44 -44.75 49.33 32.86 -44.08 48.27 33.71 2 0 16.92-999 ?-999 ?-999 ? CH3 ACT D 201 mPHE^D 84 -46.65 48.09 32.01 -45.91 47.61 31.53 -48.19 46.26 31.58 -47.30 45.65 30.99 -48.06 47.75 31.88 -48.70 48.57 30.75 3 0 17.64-999 ?-999 ?-999 ? CH3 ACT D 201 mTHR^D 85 -49.30 45.69 32.03 -49.92 46.30 32.51 -51.05 44.04 31.84 -51.70 44.21 32.87 -49.55 44.27 31.82 -48.89 43.41 32.92 2 0 20.43-999 ?-999 ?-999 ? CH3 ACT D 201 mASP.D 86 -51.60 43.66 30.69 -50.95 43.57 29.93 -53.88 44.60 30.95 -53.92 45.59 30.24 -53.02 43.40 30.56 -53.41 42.17 31.38 2 0 21.69-999 ?-999 ?-999 ? CH3 ACT D 201 mASN.D 87 -54.57 44.51 32.09 -54.44 43.65 32.59 -54.80 46.45 33.62 -55.47 47.26 34.26 -55.43 45.60 32.53 -56.77 45.04 33.02 2 0 19.14-999 ?-999 ?-999 ? CH3 ACT D 201 mARG^D 88 -53.49 46.27 33.83 -53.07 45.58 33.24 -51.71 47.94 34.24 -51.06 47.60 33.26 -52.77 47.03 34.84 -52.09 46.09 35.84 2 0 16.58-999 ?-999 ?-999 ? CH3 ACT D 201 mILE^D 89 -51.53 49.10 34.85 -52.15 49.26 35.63 -49.81 50.57 35.65 -50.44 50.81 36.69 -50.53 50.05 34.41 -51.14 51.27 33.68 3 0 14.04-999 ?-999 ?-999 ? CH3 ACT D 201 mALA^D 90 -48.49 50.71 35.55 -48.12 50.42 34.67 -47.19 52.59 36.13 -46.60 52.67 35.05 -47.67 51.24 36.64 -46.49 50.32 36.92 2 0 12.68-999 ?-999 ?-999 ? CH3 ACT D 201 mVAL^D 91 -47.46 53.63 36.91 -47.91 53.39 37.77 -46.26 55.73 37.54 -46.44 55.60 38.76 -47.13 55.00 36.53 -48.46 55.81 36.34 3 0 9.82-999 ?-999 ?-999 ? CH3 ACT D 201 mARG^D 92 -45.31 56.51 37.02 -45.26 56.46 36.02 -44.90 58.77 37.58 -45.34 59.09 36.47 -44.44 57.34 37.84 -42.97 57.18 37.41 2 0 9.48-999 ?-999 ?-999 ? CH3 ACT D 201 mTYR^D 93 -44.84 59.62 38.60 -44.50 59.24 39.46 -44.67 61.97 39.41 -44.03 61.57 40.38 -45.26 60.99 38.41 -46.80 61.10 38.45 3 0 -7.16-999 ?-999 ?-999 ? CH3 ACT D 201s mALA^D 94 -44.87 63.25 39.14 -45.37 63.42 38.28 -45.33 65.49 39.84 -45.87 65.71 38.75 -44.41 64.30 40.02 -42.98 64.70 39.67 2 0 7.70-999 ?-999 ?-999 ? CH3 ACT D 201 mTYR^D 95 -45.56 66.23 40.91 -45.12 65.91 41.76 -45.87 68.47 41.75 -45.31 68.17 42.81 -46.39 67.41 40.80 -47.87 67.08 41.04 3 0 -6.54-999 ?-999 ?-999 ? OXT ACT D 201s mGLU^D 96 -45.99 69.73 41.34 -46.42 69.84 40.44 -46.75 71.59 42.64 -47.76 71.69 41.94 -45.54 70.83 42.16 -44.58 71.72 41.37 2 0 9.18-999 ?-999 ?-999 ? OXT ACT D 201 mTRP^D 97 -46.65 72.12 43.86 -45.76 71.97 44.30 -47.22 73.64 45.68 -46.08 73.46 46.11 -47.74 72.85 44.49 -48.78 71.85 44.99 3 0 9.84-999 ?-999 ?-999 ? OXT ACT D 201 mHIS^D 98 -48.06 74.53 46.21 -48.94 74.61 45.74 -48.84 75.28 48.40 -49.99 75.10 48.01 -47.69 75.31 47.40 -47.32 76.76 47.02 3 0 10.66-999 ?-999 ?-999 ? CH3 ACT A 203 mASP.D 99 -48.53 75.44 49.68 -47.55 75.56 49.86 -50.10 76.83 50.96 -49.69 77.78 50.31 -49.56 75.42 50.70 -49.03 74.78 51.99 2 0 8.22-999 ?-999 ?-999 ? CH3 ACT A 203 mASP.D 100 -51.03 76.95 51.91 -51.27 76.10 52.37 -50.66 79.23 52.88 -51.03 80.36 53.18 -51.62 78.25 52.22 -52.87 78.07 53.10 2 0 10.14-999 ?-999 ?-999 ? OXT ACT A 203 mSER.D 101 -49.42 78.79 53.09 -49.26 77.85 52.81 -47.46 80.15 52.59 -46.56 80.94 52.85 -48.40 79.65 53.68 -47.61 78.88 54.74 2 0 10.82-999 ?-999 ?-999 ? OXT ACT A 203 mGLY.D 102 -47.69 79.67 51.37 -48.44 79.02 51.30 -45.60 79.27 50.03 -44.76 79.62 49.20 -46.87 80.08 50.24-999.99-999.99-999.99 1 0 12.85-999 ?-999 ?-999 ? CH3 ACT A 203 mASN.D 103 -45.46 78.18 50.78 -46.22 78.00 51.40 -44.49 76.24 49.62 -45.53 75.60 49.57 -44.29 77.33 50.67 -43.97 76.72 52.03 2 0 11.33-999 ?-999 ?-999 ? CH3 ACT A 203 mTRP^D 104 -43.47 76.05 48.79 -42.67 76.63 48.97 -43.01 73.69 48.00 -42.14 73.49 48.86 -43.53 75.08 47.70 -42.81 75.62 46.47 3 0 11.90-999 ?-999 ?-999 ? CH3 ACT A 203 mPHE^D 105 -43.53 72.73 47.25 -44.21 73.05 46.59 -43.20 70.66 46.03 -43.95 71.08 45.14 -43.15 71.33 47.39 -44.16 70.59 48.26 3 0 10.89-999 ?-999 ?-999 ? CH3 ACT A 203 mARG^D 106 -42.38 69.63 45.86 -41.74 69.46 46.60 -42.78 67.46 45.23 -42.09 66.98 46.13 -42.46 68.82 44.65 -41.16 68.74 43.85 2 0 10.64-999 ?-999 ?-999 ? OXT ACT D 201 mSER^D 107 -43.85 66.85 44.74 -44.34 67.37 44.04 -43.88 64.51 44.15 -44.13 64.71 42.96 -44.25 65.54 45.21 -45.76 65.50 45.48 2 0 8.09-999 ?-999 ?-999 ? OXT ACT D 201 mTYR^D 108 -43.27 63.42 44.60 -43.12 63.41 45.59 -43.75 61.15 44.02 -43.88 60.72 45.18 -42.86 62.33 43.72 -41.40 61.94 43.98 3 0 9.02-999 ?-999 ?-999 ? O ACT D 201 mGLY^D 109 -44.38 60.61 42.99 -44.20 61.02 42.09 -45.14 58.32 42.29 -44.58 58.40 41.19 -45.26 59.49 43.22-999.99-999.99-999.99 1 0 6.89-999 ?-999 ?-999 ? O ACT D 201 mASN^D 110 -45.66 57.19 42.76 -46.01 57.29 43.70 -47.15 55.51 42.22 -47.58 55.32 43.37 -45.72 55.95 42.01 -44.80 54.88 42.61 2 0 8.38-999 ?-999 ?-999 ? O ACT D 201 mGLU^D 111 -47.91 55.37 41.15 -47.47 55.59 40.28 -49.51 53.70 40.39 -49.07 53.66 39.24 -49.29 54.91 41.28 -50.26 56.04 40.94 2 0 7.37-999 ?-999 ?-999 ? O ACT D 201 mASN^D 112 -50.19 52.70 40.95 -50.47 52.88 41.89 -51.99 51.38 40.03 -52.78 51.50 40.97 -50.49 51.47 40.25 -49.94 50.30 41.07 2 0 10.60-999 ?-999 ?-999 ? O ACT D 201 mTRP^D 113 -52.36 51.18 38.76 -51.59 51.05 38.14 -54.26 49.82 37.80 -53.53 49.10 37.13 -53.76 51.16 38.33 -53.95 52.18 37.21 3 0 11.63-999 ?-999 ?-999 ? O ACT D 201 mGLU^D 114 -55.52 49.51 38.08 -55.99 50.18 38.65 -57.50 48.69 36.99 -58.34 49.24 37.70 -56.14 48.29 37.57 -56.31 47.28 38.70 2 0 15.04-999 ?-999 ?-999 ? O ACT D 201 mPHE^D 115 -57.71 48.40 35.71 -56.95 47.91 35.28 -59.90 47.64 34.67 -59.47 46.51 34.44 -58.94 48.77 35.01 -58.58 49.48 33.70 3 0 16.49-999 ?-999 ?-999 ? CH3 ACT D 201 mASP.D 116 -61.19 47.96 34.63 -61.40 48.91 34.87 -62.34 46.99 32.74 -61.68 47.79 32.06 -62.19 46.97 34.26 -63.55 47.24 34.96 2 0 19.76-999 ?-999 ?-999 ? CH3 ACT D 201 mGLU.D 117 -63.18 46.12 32.21 -63.66 45.55 32.87 -63.96 47.28 30.11 -63.84 47.45 28.90 -63.38 46.03 30.76 -64.26 44.82 30.44 2 0 22.48-999 ?-999 ?-999 ? CH3 ACT D 201 mGLN.D 118 -64.57 48.14 30.92 -64.60 47.86 31.88 -64.13 50.54 30.47 -64.46 51.68 30.13 -65.14 49.39 30.41 -66.40 49.78 31.20 2 0 21.39-999 ?-999 ?-999 ? CH3 ACT D 201 mGLY.D 119 -62.92 50.24 30.92 -62.78 49.29 31.18 -61.92 52.13 32.23 -61.17 53.11 32.31 -61.89 51.27 30.98-999.99-999.99-999.99 1 0 18.01-999 ?-999 ?-999 ? CH3 ACT D 201 mLEU.D 120 -62.77 51.80 33.19 -63.35 51.01 32.99 -61.83 51.96 35.39 -61.57 50.76 35.34 -62.84 52.57 34.43 -64.24 52.49 35.03 3 0 16.13-999 ?-999 ?-999 ? CH3 ACT D 201 mMETD 121 -61.24 52.78 36.26 -61.51 53.74 36.22 -60.94 51.71 38.46 -61.56 52.46 39.20 -60.26 52.23 37.20 -59.21 53.27 37.58 2 0 13.75-999 ?-999 ?-999 ? CH3 ACT D 201 mALA.D 122 -60.78 50.40 38.67 -60.23 49.94 37.98 -60.51 49.80 41.07 -61.03 49.79 42.19 -61.37 49.71 39.82 -61.60 48.25 39.46 2 0 15.58-999 ?-999 ?-999 ? O ACT D 201 mARG.D 123 -59.20 49.87 40.89 -58.90 49.86 39.93 -57.16 50.93 41.75 -56.60 50.95 40.65 -58.29 49.96 42.02 -57.72 48.58 42.36 2 0 13.34-999 ?-999 ?-999 ? O ACT D 201 mARG.D 124 -56.85 51.73 42.76 -57.41 51.59 43.58 -54.91 52.66 43.91 -55.38 52.88 45.02 -55.78 52.71 42.67 -56.36 54.12 42.52 2 0 -9.71-999 ?-999 ?-999 ? O ACT D 201s mPHE.D 125 -53.63 52.36 43.72 -53.38 52.18 42.77 -51.63 53.36 44.57 -50.80 53.21 43.67 -52.68 52.29 44.83 -52.02 50.92 44.90 3 0 9.47-999 ?-999 ?-999 ? O ACT D 201 mALA.D 126 -51.69 54.44 45.34 -52.41 54.42 46.03 -49.92 55.84 46.39 -50.45 55.94 47.50 -50.75 55.53 45.15 -51.51 56.79 44.72 2 0 6.46-999 ?-999 ?-999 ? O ACT D 201 mCYH.D 127 -48.61 55.97 46.18 -48.35 55.83 45.23 -46.98 57.57 46.75 -46.53 57.64 45.61 -47.67 56.31 47.24 -46.65 55.18 47.44 2 0 7.87-999 ?-999 ?-999 ? O ACT D 201 mILE.D 128 -46.92 58.58 47.61 -47.29 58.38 48.52 -45.55 60.48 48.35 -45.97 60.46 49.51 -46.36 59.88 47.22 -47.50 60.87 46.90 3 0 -7.03-999 ?-999 ?-999 ? O ACT D 201s mASN.D 129 -44.39 61.04 48.02 -44.16 60.99 47.05 -43.34 63.13 48.63 -43.15 63.46 47.46 -43.56 61.68 49.02 -42.23 60.94 49.15 2 0 10.15-999 ?-999 ?-999 ? O ACT D 201 mASP.D 130 -43.38 64.01 49.63 -43.52 63.61 50.53 -41.83 65.94 49.76 -41.28 65.57 50.79 -43.21 65.44 49.39 -44.22 66.27 50.20 2 0 9.68-999 ?-999 ?-999 ? CH3 ACT A 203 mMETD 131 -41.28 66.81 48.92 -41.83 67.02 48.12 -40.06 68.89 49.09 -40.49 69.43 48.08 -39.97 67.37 49.18 -38.95 66.87 48.16 2 0 11.89-999 ?-999 ?-999 ? CH3 ACT A 203 mPRO.D 132 -39.68 69.58 50.17 -39.36 69.05 50.95 -38.82 71.57 49.05 -37.74 71.02 48.83 -39.75 71.05 50.13 -39.28 71.46 51.52 3 0 11.73-999 ?-999 ?-999 ? CH3 ACT A 203 mILE.D 133 -39.24 72.63 48.35 -40.17 72.94 48.59 -38.57 74.75 47.43 -39.58 75.25 47.93 -38.41 73.25 47.33 -38.79 72.81 45.89 3 0 14.82-999 ?-999 ?-999 ? CH3 ACT A 203 mLYS~D 134 -37.56 75.48 46.97 -36.78 74.95 46.63 -38.41 77.33 45.73 -38.46 76.59 44.76 -37.62 76.93 46.97 -36.21 77.53 46.90 2 0 17.06-999 ?-999 ?-999 ? CH3 ACT A 203 mALA~D 135 -39.03 78.51 45.78 -38.90 79.02 46.63 -39.06 78.96 43.34 -39.63 78.68 42.29 -39.82 78.98 44.65 -40.33 80.39 44.94 2 0 18.01-999 ?-999 ?-999 ? CH3 ACT A 203 mGLN~D 136 -37.76 79.25 43.39 -37.41 79.44 44.31 -36.56 77.90 41.68 -35.94 77.77 40.63 -36.95 79.29 42.18 -35.69 80.11 42.40 2 0 21.22-999 ?-999 ?-999 ? OXT ACT D 201 mGLU~D 137 -36.92 76.86 42.43 -37.41 77.09 43.27 -37.73 74.85 41.24 -37.61 73.72 40.77 -36.58 75.50 42.01 -36.21 74.65 43.22 2 0 18.99-999 ?-999 ?-999 ? OXT ACT D 201 mARG~D 138 -38.85 75.56 41.13 -38.82 76.45 41.57 -39.65 74.75 38.96 -38.96 75.53 38.31 -40.01 75.05 40.41 -41.15 76.07 40.44 2 0 16.20-999 ?-999 ?-999 ? OXT ACT D 201 mLYS.D 139 -40.12 73.61 38.46 -40.66 73.07 39.10 -41.06 73.27 36.17 -40.92 73.43 34.96 -39.84 73.21 37.09 -39.27 71.79 37.06 2 0 15.95-999 ?-999 ?-999 ? OXT ACT D 201 mPHE.D 140 -42.25 73.13 36.74 -42.23 73.02 37.74 -44.06 74.56 35.89 -44.33 75.15 36.93 -43.48 73.15 35.94 -44.50 72.17 36.52 3 0 13.92-999 ?-999 ?-999 ? OXT ACT D 201 mHIS.D 141 -44.29 75.09 34.69 -44.09 74.49 33.91 -45.85 76.78 33.51 -46.05 77.95 33.19 -44.81 76.45 34.58 -43.63 77.41 34.42 3 0 16.25-999 ?-999 ?-999 ? OXT ACT D 201 mTRP.D 142 -46.53 75.78 32.97 -46.28 74.87 33.32 -48.82 76.62 32.54 -49.06 76.55 33.74 -47.54 76.02 31.95 -47.87 74.71 31.22 3 0 16.49-999 ?-999 ?-999 ? OXT ACT D 201 mPRO.D 143 -49.67 77.24 31.69 -49.39 77.25 30.73 -51.70 76.73 32.91 -51.92 75.66 32.34 -50.91 77.82 32.20 -51.60 78.31 30.93 3 0 17.20-999 ?-999 ?-999 ? OXT ACT D 201 mLEU.D 144 -52.12 76.98 34.15 -51.87 77.89 34.50 -53.86 75.24 34.04 -54.74 75.83 33.42 -52.86 75.98 34.91 -53.59 76.62 36.10 3 0 14.17-999 ?-999 ?-999 ? OXT ACT D 201 mGLY.D 145 -53.70 73.92 34.01 -52.96 73.56 34.57 -53.75 72.05 32.49 -52.69 71.64 32.98 -54.58 73.10 33.20-999.99-999.99-999.99 1 0 13.27-999 ?-999 ?-999 ? OXT ACT D 201 mARG.D 146 -54.21 71.62 31.32 -55.06 72.06 31.02 -52.09 70.97 30.17 -51.84 72.06 29.63 -53.51 70.60 30.55 -54.30 70.27 29.28 2 0 13.28-999 ?-999 ?-999 ? CH3 ACT D 201 mARG.D 147 -51.16 70.07 30.45 -51.50 69.24 30.89 -49.66 70.37 28.59 -50.23 69.54 27.88 -49.76 70.29 30.11 -48.91 69.13 30.64 2 0 13.50-999 ?-999 ?-999 ? CH3 ACT D 201 mPRO.D 148 -48.95 71.39 28.06 -48.55 72.01 28.73 -48.24 70.32 25.89 -47.46 69.55 26.46 -48.81 71.54 26.61 -47.92 72.77 26.48 3 0 17.20-999 ?-999 ?-999 ? CH3 ACT D 201 mASP.D 149 -48.63 70.16 24.63 -49.25 70.87 24.31 -46.66 68.88 23.77 -46.15 67.77 23.95 -48.17 69.05 23.78 -48.61 69.27 22.33 2 0 18.70-999 ?-999 ?-999 ? CH3 ACT D 201 mASP.D 150 -45.95 69.97 23.53 -46.50 70.80 23.43 -43.72 69.97 24.75 -42.49 69.88 24.73 -44.49 69.96 23.43 -44.02 71.14 22.58 2 0 20.37-999 ?-999 ?-999 ? CH3 ACT D 201 mHIS.D 151 -44.41 70.08 25.87 -45.41 70.14 25.76 -43.02 68.77 27.40 -43.61 67.71 27.23 -43.72 70.10 27.16 -44.71 70.38 28.30 3 0 17.69-999 ?-999 ?-999 ? CH3 ACT D 201 mPRO.D 152 -41.74 68.83 27.80 -41.36 69.75 27.91 -41.63 66.72 29.12 -42.30 67.21 30.03 -40.98 67.60 28.06 -39.61 68.13 28.50 3 0 17.58-999 ?-999 ?-999 ? CH3 ACT D 201 mGLY.D 153 -41.44 65.41 28.98 -40.88 65.15 28.19 -41.27 64.42 31.24 -40.35 65.19 31.49 -42.01 64.47 29.92-999.99-999.99-999.99 1 0 14.87-999 ?-999 ?-999 ? CH3 ACT D 201 mLEU.D 154 -41.67 63.47 32.08 -42.41 62.91 31.74 -39.57 63.01 33.32 -38.77 63.67 33.98 -41.07 63.30 33.40 -41.78 62.16 34.13 3 0 13.14-999 ?-999 ?-999 ? CH3 ACT D 201 mSER.D 155 -39.20 62.04 32.50 -39.95 61.60 32.00 -36.90 62.76 31.81 -35.71 62.56 31.59 -37.80 61.65 32.35 -37.67 60.42 31.46 2 0 16.44-999 ?-999 ?-999 ? CH3 ACT D 201 mGLU.D 156 -37.48 63.94 31.61 -38.46 63.97 31.82 -36.68 66.19 32.15 -35.65 66.42 32.79 -36.72 65.08 31.11 -37.34 65.62 29.82 2 0 18.19-999 ?-999 ?-999 ? CH3 ACT D 201