HEADER UNKNOWN FUNCTION 11-AUG-09 3IMO COMPND INTEGRON CASSETTE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O139; SOURCE 3 ORGANISM_TAXID: 45888; SOURCE 4 STRAIN: ARG3 O139; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-15B AUTHOR C.N.DESHPANDE,V.SURESHAN,S.J.HARROP,Y.BOUCHER,H.W.STOKES,P.M.G.CURMI, AUTHOR 2 B.C.MABBUTT HET ACT A 114 4 HET ACT B 114 4 SITE 1 AC1 5 TYR A 14 ARG A 21 ASN A 60 PHE A 73 SITE 1 AC2 5 TYR B 14 ARG B 21 ASN B 60 PHE B 73 mHIS.A 0 18.69 -22.20 13.61 18.22 -21.34 13.41 19.87 -23.62 15.36 20.40 -24.66 15.70 19.39 -23.46 13.91 20.60 -23.63 12.97 3 0 14.37-999 ?-999 ?-999 ? OXT ACT A 114 mMET^A 1 19.72 -22.61 16.21 19.38 -21.76 15.80 18.80 -22.47 18.44 18.14 -21.46 18.21 20.04 -22.79 17.62 21.17 -21.87 18.07 2 0 12.06-999 ?-999 ?-999 ? OXT ACT A 114 mALA^A 2 18.50 -23.33 19.40 19.15 -24.09 19.50 17.73 -23.16 21.69 18.43 -24.05 22.14 17.31 -23.18 20.22 16.33 -24.35 19.98 2 0 11.26-999 ?-999 ?-999 ? OXT ACT A 114 mLEU^A 3 17.32 -22.12 22.41 16.84 -21.42 21.89 16.22 -22.31 24.52 15.26 -21.62 24.22 17.56 -22.06 23.85 18.08 -20.69 24.25 3 0 10.04-999 ?-999 ?-999 ? OXT ACT A 114 mTHR^A 4 16.15 -23.30 25.39 16.99 -23.83 25.50 15.04 -23.01 27.52 15.92 -23.42 28.26 14.90 -23.55 26.11 14.57 -25.05 26.17 2 0 12.18-999 ?-999 ?-999 ? OXT ACT A 114 mVAL.A 5 14.18 -22.06 27.87 13.52 -21.81 27.16 13.55 -22.41 30.19 12.36 -22.27 30.51 14.23 -21.45 29.19 13.59 -20.06 29.16 3 0 11.85-999 ?-999 ?-999 ? OXT ACT A 114 mLYS.A 6 14.31 -23.40 30.65 15.28 -23.32 30.42 13.48 -24.13 32.89 12.61 -24.71 33.54 13.73 -24.49 31.43 14.61 -25.74 31.36 2 0 15.64-999 ?-999 ?-999 ? OXT ACT A 114 mASP~A 7 14.26 -23.20 33.41 14.87 -22.74 32.76 14.60 -21.45 35.10 14.92 -20.70 34.18 14.20 -22.89 34.84 15.10 -23.85 35.62 2 0 16.67-999 ?-999 ?-999 ? OXT ACT A 114 mVAL~A 8 14.56 -21.05 36.36 14.40 -21.77 37.04 16.17 -19.19 36.47 16.40 -18.02 36.16 14.73 -19.66 36.68 14.30 -19.38 38.14 3 0 16.28-999 ?-999 ?-999 ? OXT ACT A 114 mASN~A 9 17.13 -20.09 36.66 16.79 -20.99 36.96 18.76 -19.36 34.99 19.41 -18.36 34.72 18.53 -19.77 36.45 19.41 -20.99 36.76 2 0 16.04-999 ?-999 ?-999 ? OXT ACT A 114 mILE~A 10 18.24 -20.15 34.07 17.72 -20.93 34.42 17.68 -18.58 32.30 18.11 -17.81 31.44 18.42 -19.86 32.65 17.88 -21.00 31.77 3 0 12.89-999 ?-999 ?-999 ? OXT ACT A 114 mLEU~A 11 16.56 -18.36 32.97 16.33 -19.06 33.64 16.52 -15.92 33.09 16.56 -14.95 32.33 15.75 -17.17 32.70 14.43 -17.25 33.46 3 0 11.52-999 ?-999 ?-999 ? OXT ACT A 114 mSER~A 12 17.15 -15.94 34.26 17.03 -16.79 34.77 19.14 -14.54 33.83 19.46 -13.40 33.52 17.93 -14.80 34.74 18.40 -15.03 36.18 2 0 12.63-999 ?-999 ?-999 ? OXT ACT A 114 mGLN~A 13 19.83 -15.60 33.41 19.53 -16.48 33.79 20.46 -14.86 31.15 21.15 -14.04 30.52 20.94 -15.43 32.47 21.67 -16.75 32.22 2 0 11.27-999 ?-999 ?-999 ? OXT ACT A 114 mTYR~A 14 19.29 -15.30 30.69 18.82 -15.97 31.27 18.47 -13.29 29.54 18.83 -12.51 28.67 18.78 -14.78 29.43 17.54 -15.52 28.95 3 0 -7.69-999 ?-999 ?-999 ? OXT ACT A 114s mILE~A 15 17.79 -12.91 30.62 17.55 -13.66 31.24 18.69 -10.67 31.00 18.76 -9.57 30.46 17.44 -11.51 30.85 16.55 -11.33 32.10 3 0 8.46-999 ?-999 ?-999 ? OXT ACT A 114 mSER~A 16 19.68 -11.17 31.74 19.49 -12.06 32.15 21.59 -10.22 30.55 22.18 -9.17 30.31 20.92 -10.44 31.90 21.89 -11.20 32.81 2 0 10.39-999 ?-999 ?-999 ? OXT ACT A 114 mGLY~A 17 21.52 -11.24 29.70 21.06 -12.05 30.06 21.35 -10.11 27.52 21.98 -9.36 26.78 22.06 -11.17 28.35-999.99-999.99-999.99 1 0 7.84-999 ?-999 ?-999 ? OXT ACT A 114 mVAL~A 18 20.02 -10.05 27.65 19.62 -10.74 28.25 19.61 -7.64 27.40 19.78 -6.74 26.59 19.25 -9.04 26.93 17.74 -9.24 27.11 3 0 5.90-999 ?-999 ?-999 ? OXT ACT A 114 mMET~A 19 19.71 -7.45 28.71 19.59 -8.28 29.26 21.41 -5.70 28.96 21.67 -4.51 28.81 19.98 -6.14 29.28 19.76 -6.17 30.80 2 0 9.58-999 ?-999 ?-999 ? OXT ACT A 114 mALA~A 20 22.32 -6.66 28.85 21.97 -7.58 29.01 23.81 -5.88 27.08 24.49 -4.90 26.77 23.71 -6.35 28.52 24.60 -7.58 28.75 2 0 10.74-999 ?-999 ?-999 ? OXT ACT A 114 mARG~A 21 23.14 -6.59 26.18 22.67 -7.39 26.56 22.39 -4.87 24.59 22.80 -4.05 23.76 23.10 -6.21 24.78 22.42 -7.30 23.95 2 0 -8.51-999 ?-999 ?-999 ? O ACT A 114s mALA~A 22 21.31 -4.65 25.33 21.07 -5.39 25.96 21.40 -2.22 25.70 21.43 -1.17 25.07 20.56 -3.40 25.21 19.24 -3.47 25.98 2 0 9.15-999 ?-999 ?-999 ? O ACT A 114 mASP~A 23 22.08 -2.40 26.83 21.97 -3.30 27.25 24.01 -0.95 26.36 24.31 0.23 26.19 22.92 -1.35 27.37 23.59 -1.80 28.66 2 0 12.78-999 ?-999 ?-999 ? O ACT A 114 mHIS~A 24 24.58 -1.94 25.69 24.14 -2.83 25.84 25.37 -1.13 23.46 26.12 -0.31 22.94 25.73 -1.74 24.82 26.47 -3.07 24.65 3 0 13.10-999 ?-999 ?-999 ? O ACT A 114 mHIS~A 25 24.24 -1.51 22.89 23.67 -2.13 23.42 22.42 -1.09 21.17 22.09 -1.12 19.98 23.90 -1.00 21.55 24.72 -1.75 20.51 3 0 11.90-999 ?-999 ?-999 ? O ACT A 114 mALA~A 26 21.54 -1.14 22.16 21.94 -1.26 23.07 19.48 -0.26 23.03 18.53 -0.73 23.65 20.11 -1.03 21.89 19.47 -2.40 21.75 2 0 10.16-999 ?-999 ?-999 ? O ACT A 114 mGLY.A 27 20.01 0.93 23.30 20.73 1.22 22.66 18.11 2.08 24.40 17.50 2.29 25.44 19.58 1.73 24.43-999.99-999.99-999.99 1 0 13.11-999 ?-999 ?-999 ? O ACT A 114 mASN.A 28 17.53 2.12 23.20 18.12 1.82 22.45 15.09 1.58 23.57 13.90 1.92 23.60 16.15 2.56 23.05 15.85 2.85 21.57 2 0 13.37-999 ?-999 ?-999 ? O ACT A 114 mVAL~A 29 15.50 0.37 23.95 16.48 0.22 23.84 15.03 -1.24 25.80 14.43 -2.17 26.33 14.56 -0.63 24.48 14.30 -1.79 23.46 3 0 10.86-999 ?-999 ?-999 ? O ACT A 114 mGLU~A 30 16.12 -0.70 26.34 16.49 0.08 25.85 15.69 -1.20 28.73 15.63 -2.11 29.53 16.70 -1.23 27.56 17.94 -0.42 27.94 2 0 11.49-999 ?-999 ?-999 ? O ACT A 114 mGLU~A 31 14.91 -0.13 28.80 15.03 0.52 28.05 12.73 -0.82 29.67 12.30 -1.54 30.58 13.97 0.05 29.89 13.61 1.54 30.00 2 0 14.24-999 ?-999 ?-999 ? O ACT A 114 mILE~A 32 12.15 -0.76 28.47 12.62 -0.19 27.80 11.19 -3.02 28.25 10.28 -3.80 28.51 10.93 -1.51 28.21 10.27 -1.09 26.89 3 0 13.10-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~A 33 12.43 -3.43 28.02 13.09 -2.71 27.81 12.43 -5.46 29.47 11.99 -6.60 29.57 12.76 -4.86 28.08 14.23 -5.11 27.74 2 0 10.00-999 ?-999 ?-999 ? C ACT A 114 mLEU~A 34 12.66 -4.70 30.53 13.04 -3.79 30.35 10.86 -5.45 32.05 10.45 -6.47 32.58 12.35 -5.23 31.87 12.85 -4.29 32.97 3 0 12.60-999 ?-999 ?-999 ? OXT ACT A 114 mALA~A 35 10.05 -4.48 31.62 10.53 -3.69 31.24 8.07 -5.75 30.88 7.16 -6.45 31.27 8.60 -4.59 31.72 7.93 -3.29 31.32 2 0 14.21-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU~A 36 8.64 -5.92 29.69 9.34 -5.24 29.46 8.62 -8.34 29.44 7.89 -9.32 29.31 8.25 -7.02 28.82 8.95 -6.88 27.46 3 0 11.17-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~A 37 9.73 -8.37 30.17 10.24 -7.52 30.21 9.06 -10.00 31.86 8.65 -11.15 31.95 10.12 -9.61 30.82 11.48 -9.47 31.47 2 0 10.90-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY~A 38 8.61 -9.04 32.65 9.02 -8.13 32.51 6.27 -9.72 32.97 5.60 -10.65 33.41 7.59 -9.35 33.63-999.99-999.99-999.99 1 0 14.57-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~A 39 5.90 -9.00 31.92 6.58 -8.32 31.64 4.54 -10.57 30.56 3.51 -11.24 30.60 4.62 -9.20 31.24 4.38 -8.09 30.22 2 0 14.56-999 ?-999 ?-999 ? CH3 ACT A 114 mILE~A 40 5.63 -10.99 29.93 6.39 -10.34 29.93 5.56 -13.43 30.36 4.79 -14.38 30.18 5.68 -12.32 29.31 6.97 -12.49 28.48 3 0 12.23-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU~A 41 6.28 -13.31 31.48 6.86 -12.50 31.52 4.82 -14.31 33.24 4.35 -15.34 33.74 6.19 -14.31 32.54 7.28 -14.07 33.56 3 0 14.43-999 ?-999 ?-999 ? CH3 ACT A 114 mTRP~A 42 4.21 -13.14 33.28 4.74 -12.39 32.89 1.86 -13.84 33.14 1.12 -14.60 33.78 2.88 -12.97 33.87 2.48 -11.51 33.76 3 0 17.43-999 ?-999 ?-999 ? CH3 ACT A 114 mARG~A 43 1.85 -13.75 31.81 2.63 -13.27 31.41 1.05 -15.66 30.36 0.15 -16.28 29.82 0.75 -14.31 31.03 0.29 -13.31 29.96 2 0 17.36-999 ?-999 ?-999 ? CH3 ACT A 114 mLYS~A 44 2.30 -16.12 30.41 2.92 -15.60 30.98 1.88 -18.56 30.10 1.59 -18.72 31.32 2.65 -17.32 29.64 4.16 -17.59 29.71 2 0 15.79-999 ?-999 ?-999 ? CH3 ACT A 114 mASP.A 45 1.51 -19.39 29.14 1.61 -19.02 28.22 2.19 -21.58 29.89 3.32 -21.10 29.91 1.01 -20.74 29.41 0.43 -21.37 28.14 2 0 18.36-999 ?-999 ?-999 ? CH3 ACT A 114 mASP.A 46 1.95 -22.85 30.22 1.02 -23.16 30.01 4.20 -23.93 29.98 5.31 -24.01 30.51 2.97 -23.69 30.85 2.39 -25.05 31.26 2 0 19.31-999 ?-999 ?-999 ? CH3 ACT A 114 mTHR.A 47 4.00 -24.08 28.67 3.03 -24.03 28.41 6.28 -23.38 27.96 6.12 -22.19 28.19 5.09 -24.30 27.71 4.62 -24.07 26.26 2 0 17.07-999 ?-999 ?-999 ? CH3 ACT A 114 mASN.A 48 7.49 -23.93 27.88 7.50 -24.90 27.66 8.91 -22.11 27.00 8.67 -22.39 25.83 8.69 -23.13 28.11 9.92 -24.02 28.21 2 0 14.54-999 ?-999 ?-999 ? CH3 ACT A 114 mILE.A 49 9.33 -20.91 27.41 9.24 -20.78 28.39 11.02 -20.54 25.73 11.80 -21.31 26.31 9.85 -19.90 26.48 10.34 -18.67 27.26 3 0 10.79-999 ?-999 ?-999 ? CH3 ACT A 114 mLYS^A 50 11.13 -20.23 24.44 10.38 -19.66 24.10 12.80 -19.49 22.88 12.05 -18.60 22.50 12.24 -20.69 23.62 11.76 -21.69 22.59 2 0 9.47-999 ?-999 ?-999 ? CH3 ACT A 114 mVAL^A 51 14.11 -19.44 22.70 14.62 -20.19 23.12 15.45 -19.05 20.78 16.35 -19.85 21.00 14.72 -18.37 21.93 15.69 -17.53 22.77 3 0 6.50-999 ?-999 ?-999 ? CH3 ACT A 114 mMET^A 52 15.03 -18.73 19.56 14.31 -18.04 19.54 16.52 -18.39 17.68 16.19 -17.24 17.52 15.59 -19.37 18.36 14.46 -19.71 17.40 2 0 8.05-999 ?-999 ?-999 ? CH3 ACT A 114 mALA^A 53 17.70 -18.84 17.28 17.93 -19.78 17.53 18.84 -18.70 15.22 19.35 -19.81 15.27 18.57 -17.97 16.51 19.86 -17.71 17.26 2 0 8.44-999 ?-999 ?-999 ? OXT ACT A 114 mHIS.A 54 18.42 -18.14 14.09 17.93 -17.28 14.21 19.65 -17.89 12.02 19.40 -17.46 10.90 18.68 -18.77 12.80 17.40 -19.01 12.01 3 0 11.56-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY.A 55 20.77 -17.61 12.68 20.77 -17.95 13.62 23.08 -17.10 13.01 24.22 -17.21 12.56 21.89 -16.89 12.11-999.99-999.99-999.99 1 0 11.92-999 ?-999 ?-999 ? O ACT A 114 mALA.A 56 22.78 -17.17 14.31 21.80 -17.08 14.48 23.26 -16.42 16.49 22.14 -15.92 16.43 23.75 -17.34 15.38 25.16 -16.98 14.95 2 0 11.03-999 ?-999 ?-999 ? OXT ACT A 114 mASP.A 57 24.10 -16.17 17.48 25.02 -16.53 17.36 23.07 -14.03 18.32 22.60 -13.33 19.22 23.66 -15.41 18.65 24.82 -15.23 19.64 2 0 8.30-999 ?-999 ?-999 ? OXT ACT A 114 mTHR.A 58 23.08 -13.64 17.05 23.41 -14.33 16.40 21.18 -12.16 16.25 20.52 -11.19 16.62 22.65 -12.30 16.68 23.52 -11.72 15.56 2 0 7.33-999 ?-999 ?-999 ? O ACT A 114 mLYS.A 59 20.67 -13.10 15.46 21.28 -13.87 15.28 18.28 -13.75 15.74 17.65 -14.69 15.27 19.31 -12.97 14.91 19.29 -13.42 13.44 2 0 6.90-999 ?-999 ?-999 ? O ACT A 114 mASN^A 60 18.12 -13.33 16.99 18.65 -12.50 17.19 15.77 -13.75 17.80 15.35 -12.63 17.51 17.26 -14.01 17.97 17.63 -13.53 19.37 2 0 -4.46-999 ?-999 ?-999 ? C ACT A 114s mVAL^A 61 14.95 -14.77 18.03 15.40 -15.66 18.10 13.04 -15.30 19.42 13.26 -16.48 19.54 13.52 -14.56 18.17 12.73 -15.08 16.96 3 0 4.34-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU^A 62 12.39 -14.59 20.34 12.31 -13.61 20.15 10.43 -15.66 21.27 9.64 -14.86 20.79 11.87 -15.24 21.53 11.92 -14.29 22.71 3 0 4.53-999 ?-999 ?-999 ? CH3 ACT A 114 mTRP^A 63 10.09 -16.91 21.61 10.82 -17.44 22.03 8.09 -17.73 22.70 8.68 -18.36 23.57 8.75 -17.42 21.38 8.79 -18.70 20.55 3 0 8.28-999 ?-999 ?-999 ? CH3 ACT A 114 mVAL^A 64 6.84 -17.31 22.86 6.49 -16.74 22.11 4.65 -17.99 23.69 4.11 -17.40 22.76 6.09 -17.67 24.07 6.13 -16.53 25.11 3 0 10.90-999 ?-999 ?-999 ? CH3 ACT A 114 mTHR^A 65 4.01 -18.93 24.38 4.57 -19.40 25.07 1.77 -18.61 25.21 2.08 -18.77 26.38 2.61 -19.23 24.11 2.36 -20.75 24.07 2 0 14.59-999 ?-999 ?-999 ? CH3 ACT A 114 mILE^A 66 0.71 -17.91 24.81 0.62 -17.84 23.82 -1.64 -17.58 25.27 -1.99 -17.27 24.15 -0.23 -17.29 25.74 -0.05 -15.76 25.84 3 0 16.68-999 ?-999 ?-999 ? CH3 ACT A 114 mASN.A 67 -2.45 -18.18 26.14 -2.05 -18.34 27.05 -3.86 -19.42 24.50 -4.77 -19.29 23.68 -3.81 -18.57 25.77 -4.67 -17.32 25.58 2 0 20.37-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY.A 68 -2.87 -20.28 24.33 -2.15 -20.23 25.02 -2.38 -20.59 21.92 -2.34 -21.28 20.90 -2.87 -21.21 23.22-999.99-999.99-999.99 1 0 20.16-999 ?-999 ?-999 ? CH3 ACT A 114 mGLU^A 69 -2.02 -19.31 21.94 -2.16 -18.87 22.83 0.02 -18.39 20.88 0.51 -18.07 21.96 -1.48 -18.63 20.75 -2.19 -17.29 20.55 2 0 17.73-999 ?-999 ?-999 ? CH3 ACT A 114 mARG^A 70 0.77 -18.53 19.78 0.27 -18.82 18.97 2.51 -16.79 19.53 1.85 -16.18 18.70 2.21 -18.26 19.82 2.95 -19.14 18.81 2 0 14.28-999 ?-999 ?-999 ? CH3 ACT A 114 mTYR^A 71 3.50 -16.24 20.22 3.95 -16.85 20.87 5.39 -14.79 19.91 6.09 -15.44 20.67 3.89 -14.84 20.03 3.43 -13.97 21.20 3 0 11.48-999 ?-999 ?-999 ? CH3 ACT A 114 mALA^A 72 5.88 -14.00 18.95 5.18 -13.49 18.46 7.80 -12.50 18.92 7.24 -11.54 18.41 7.30 -13.91 18.64 7.54 -14.24 17.14 2 0 8.30-999 ?-999 ?-999 ? CH3 ACT A 114 mPHE^A 73 8.88 -12.37 19.69 9.23 -13.24 20.05 10.88 -11.02 19.39 11.65 -11.96 19.56 9.48 -11.08 19.98 9.58 -10.86 21.49 3 0 -5.65-999 ?-999 ?-999 ? CH3 ACT A 114s mSER^A 74 11.21 -9.92 18.74 10.49 -9.24 18.68 12.89 -8.28 18.08 12.02 -7.43 18.11 12.54 -9.76 18.16 12.59 -10.39 16.76 2 0 4.48-999 ?-999 ?-999 ? CH3 ACT A 114 mTYR^A 75 14.18 -7.96 17.97 14.81 -8.73 17.93 14.86 -6.16 16.50 15.52 -6.89 15.76 14.58 -6.56 17.93 15.81 -6.35 18.80 3 0 5.57-999 ?-999 ?-999 ? O ACT A 114 mASN^A 76 14.31 -5.02 16.10 13.71 -4.60 16.78 15.59 -3.31 15.00 15.27 -2.28 15.56 14.57 -4.43 14.80 13.27 -3.90 14.20 2 0 9.03-999 ?-999 ?-999 ? O ACT A 114 mHIS.A 77 16.82 -3.52 14.53 16.92 -4.36 13.99 17.84 -1.31 13.94 18.60 -0.38 14.16 17.90 -2.58 14.80 19.27 -3.27 14.63 3 0 10.17-999 ?-999 ?-999 ? O ACT A 114 mSER.A 78 16.93 -1.26 12.98 16.40 -2.10 12.85 15.72 0.88 12.81 15.95 2.07 12.95 16.76 -0.05 12.18 16.36 -0.39 10.75 2 0 13.73-999 ?-999 ?-999 ? O ACT A 114 mSER.A 79 14.58 0.32 13.17 14.50 -0.65 12.95 13.86 1.25 15.33 13.31 2.12 16.01 13.54 1.10 13.84 12.20 0.40 13.68 2 0 14.12-999 ?-999 ?-999 ? O ACT A 114 mGLU.A 80 14.75 0.40 15.82 15.14 -0.21 15.13 13.91 0.05 18.10 13.68 0.73 19.09 15.12 0.35 17.24 15.75 1.66 17.70 2 0 11.72-999 ?-999 ?-999 ? O ACT A 114 mLYS^A 81 13.17 -0.97 17.71 13.49 -1.42 16.88 11.97 -2.88 18.62 12.53 -3.62 17.82 11.98 -1.38 18.45 10.74 -0.92 17.70 2 0 10.77-999 ?-999 ?-999 ? O ACT A 114 mILE^A 82 11.35 -3.34 19.70 11.10 -2.65 20.38 9.76 -5.03 19.17 8.74 -4.46 19.56 11.08 -4.75 19.85 10.98 -5.13 21.33 3 0 8.24-999 ?-999 ?-999 ? CH3 ACT A 114 mGLU^A 83 9.76 -5.90 18.17 10.66 -6.30 17.99 7.90 -7.44 18.02 8.57 -8.40 18.39 8.56 -6.23 17.41 8.92 -6.53 15.93 2 0 9.36-999 ?-999 ?-999 ? CH3 ACT A 114 mMET^A 84 6.57 -7.40 18.11 6.17 -6.53 17.80 4.88 -8.99 17.49 4.13 -8.18 16.92 5.78 -8.51 18.61 4.91 -8.04 19.80 2 0 10.10-999 ?-999 ?-999 ? CH3 ACT A 114 mARG^A 85 4.97 -10.27 17.15 5.68 -10.77 17.66 3.29 -12.03 16.75 3.65 -12.59 17.78 4.12 -10.91 16.15 4.98 -11.50 15.03 2 0 12.00-999 ?-999 ?-999 ? CH3 ACT A 114 mLYS^A 86 2.19 -12.39 16.09 2.03 -11.87 15.25 1.14 -14.49 15.49 0.89 -14.15 14.33 1.32 -13.45 16.57 -0.05 -12.88 16.98 2 0 14.48-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY.A 87 1.26 -15.76 15.86 1.46 -15.89 16.83 2.32 -16.93 13.99 3.43 -17.21 14.43 1.13 -16.85 14.91-999.99-999.99-999.99 1 0 15.98-999 ?-999 ?-999 ? CH3 ACT A 114 mASN.A 88 2.08 -16.69 12.70 1.11 -16.58 12.48 4.20 -15.58 12.13 3.85 -14.46 12.49 3.15 -16.61 11.71 2.59 -16.21 10.35 2 0 15.88-999 ?-999 ?-999 ? CH3 ACT A 114 mILE.A 89 5.47 -15.96 12.07 5.61 -16.92 11.84 6.73 -14.09 11.11 7.40 -13.06 11.20 6.54 -15.00 12.32 7.88 -15.70 12.67 3 0 12.66-999 ?-999 ?-999 ? CH3 ACT A 114 mGLN.A 90 6.11 -14.45 9.99 5.58 -15.30 10.06 5.03 -12.75 8.56 4.89 -12.14 7.50 6.24 -13.67 8.77 6.43 -14.58 7.57 2 0 15.34-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY.A 91 4.17 -12.65 9.57 4.36 -13.27 10.34 3.53 -10.32 9.89 4.68 -10.13 10.27 3.06 -11.72 9.53-999.99-999.99-999.99 1 0 16.70-999 ?-999 ?-999 ? CH3 ACT A 114 mASN.A 92 2.65 -9.33 9.74 1.79 -9.59 9.31 3.08 -8.01 11.72 2.58 -8.93 12.37 2.97 -7.99 10.21 1.88 -7.00 9.79 2 0 16.76-999 ?-999 ?-999 ? CH3 ACT A 114 mTHR.A 93 3.75 -7.02 12.29 4.20 -6.40 11.65 2.40 -6.51 14.24 1.63 -5.89 13.52 3.79 -6.88 13.74 4.77 -5.77 14.15 2 0 14.35-999 ?-999 ?-999 ? CH3 ACT A 114 mILE.A 94 2.08 -6.88 15.47 2.74 -7.48 15.92 1.15 -5.28 17.07 0.32 -4.43 17.34 0.84 -6.41 16.09 0.09 -7.55 16.79 3 0 15.98-999 ?-999 ?-999 ? CH3 ACT A 114 mHIS^A 95 2.37 -5.27 17.60 2.92 -6.08 17.40 4.33 -3.96 18.23 5.06 -4.91 17.96 2.84 -4.16 18.42 2.56 -4.42 19.91 3 0 14.63-999 ?-999 ?-999 ? CH3 ACT A 114 mGLU^A 96 4.78 -2.73 18.43 4.06 -2.05 18.57 6.46 -1.65 19.74 5.80 -0.65 20.01 6.19 -2.42 18.45 6.56 -1.64 17.18 2 0 13.19-999 ?-999 ?-999 ? CH3 ACT A 114 mPHE^A 97 7.42 -2.13 20.53 7.92 -2.90 20.14 9.05 -0.87 21.92 10.02 -1.38 21.37 7.69 -1.57 21.86 7.71 -2.70 22.89 3 0 12.62-999 ?-999 ?-999 ? CH3 ACT A 114 mASP.A 98 9.12 0.26 22.61 8.23 0.69 22.80 10.26 1.54 24.37 9.24 1.38 25.05 10.41 0.81 23.03 11.05 1.71 21.95 2 0 13.32-999 ?-999 ?-999 ? O ACT A 114 mASN.A 99 11.27 2.32 24.75 12.00 2.42 24.07 10.13 3.96 26.24 9.76 4.29 27.37 11.27 2.96 26.07 12.61 3.64 26.35 2 0 15.58-999 ?-999 ?-999 ? O ACT A 114 mSER.A 100 9.57 4.44 25.13 9.95 4.06 24.29 7.10 4.81 25.20 6.10 5.52 25.30 8.51 5.44 25.18 8.63 6.41 24.00 2 0 18.62-999 ?-999 ?-999 ? O ACT A 114 mTHR.A 101 7.03 3.49 25.07 7.90 3.04 24.89 5.17 3.05 26.62 5.80 2.71 27.61 5.74 2.79 25.21 5.92 1.26 25.03 2 0 17.75-999 ?-999 ?-999 ? CH3 ACT A 114 mPRO~A 102 3.98 3.66 26.71 3.57 3.96 25.85 3.17 2.50 28.75 2.70 1.54 28.11 3.39 3.85 28.05 2.04 4.51 27.74 3 0 20.65-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU~A 103 3.53 2.41 30.03 3.85 3.26 30.44 2.01 0.71 30.88 1.70 -0.47 30.93 3.45 1.13 30.74 4.09 1.21 32.11 3 0 19.76-999 ?-999 ?-999 ? CH3 ACT A 114 mSER~A 104 1.11 1.69 30.96 1.48 2.62 30.92 -0.78 0.65 29.85 -1.64 -0.23 29.93 -0.30 1.38 31.09 -1.10 2.65 31.29 2 0 22.44-999 ?-999 ?-999 ? CH3 ACT A 114 mLYS~A 105 -0.23 1.03 28.70 0.45 1.76 28.79 -0.03 -0.99 27.34 -0.66 -1.91 26.83 -0.61 0.42 27.43 -0.11 1.27 26.25 2 0 20.74-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU~A 106 1.18 -1.17 27.86 1.61 -0.34 28.22 0.98 -3.41 28.77 0.73 -4.56 28.42 1.79 -2.48 27.87 3.24 -2.36 28.33 3 0 17.44-999 ?-999 ?-999 ? CH3 ACT A 114 mVAL~A 107 0.53 -2.92 29.91 0.81 -1.98 30.11 -1.61 -4.09 30.10 -2.04 -5.24 30.13 -0.30 -3.74 30.79 -0.58 -3.04 32.13 3 0 19.70-999 ?-999 ?-999 ? CH3 ACT A 114 mGLU~A 108 -2.23 -3.11 29.47 -1.77 -2.22 29.54 -3.35 -4.42 27.69 -4.21 -5.30 27.58 -3.47 -3.33 28.75 -3.95 -2.04 28.10 2 0 21.61-999 ?-999 ?-999 ? CH3 ACT A 114 mILE~A 109 -2.29 -4.34 26.89 -1.67 -3.58 27.09 -1.98 -6.70 26.39 -2.68 -7.61 25.97 -2.09 -5.30 25.81 -0.81 -4.99 25.01 3 0 18.78-999 ?-999 ?-999 ? CH3 ACT A 114 mPHE~A 110 -1.10 -6.87 27.37 -0.63 -6.04 27.68 -2.08 -8.71 28.70 -2.39 -9.89 28.65 -0.87 -8.20 27.92 0.42 -8.25 28.74 3 0 17.51-999 ?-999 ?-999 ? CH3 ACT A 114 mLYS~A 111 -2.79 -7.82 29.37 -2.45 -6.88 29.32 -4.96 -8.87 29.13 -5.66 -9.83 29.46 -3.98 -8.24 30.11 -4.62 -7.06 30.84 2 0 21.16-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY~A 112 -4.99 -8.35 27.90 -4.26 -7.69 27.71 -5.70 -10.00 26.15 -6.59 -10.53 25.49 -6.01 -8.74 26.94-999.99-999.99-999.99 1 0 21.89-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU~A 113 -4.47 -10.48 26.19 -3.85 -9.99 26.81 -4.78 -12.91 25.86 -4.98 -13.84 25.08 -4.08 -11.63 25.39 -2.58 -11.85 25.44 3 0 19.43-999 ?-999 ?-999 ? CH3 ACT A 114 mHIS.B 0 18.89 -28.08 27.37 18.73 -29.05 27.23 19.30 -25.84 26.26 18.42 -25.07 25.88 19.13 -26.62 27.58 20.34 -26.44 28.49 3 0 14.44-999 ?-999 ?-999 ? CH3 ACT B 114 mMET^B 1 20.42 -26.04 25.57 21.07 -26.65 26.00 20.87 -26.50 23.26 21.53 -27.49 23.55 20.64 -25.40 24.28 21.85 -24.48 24.32 2 0 12.44-999 ?-999 ?-999 ? O ACT B 114 mALA^B 2 20.31 -26.32 22.07 19.84 -25.45 21.96 20.82 -26.69 19.72 20.18 -25.76 19.26 20.40 -27.34 21.03 19.07 -28.05 20.87 2 0 11.49-999 ?-999 ?-999 ? O ACT B 114 mLEU^B 3 21.91 -27.16 19.16 22.37 -27.88 19.69 22.02 -27.71 16.83 22.42 -28.85 16.94 22.39 -26.67 17.88 23.91 -26.50 17.91 3 0 10.41-999 ?-999 ?-999 ? O ACT B 114 mTHR^B 4 21.23 -27.32 15.85 20.89 -26.38 15.92 21.83 -27.89 13.60 21.82 -26.78 13.09 20.90 -28.21 14.76 19.45 -28.04 14.30 2 0 12.51-999 ?-999 ?-999 ? O ACT B 114 mVAL^B 5 22.64 -28.86 13.21 22.51 -29.72 13.69 23.03 -29.04 10.80 22.95 -30.21 10.48 23.62 -28.64 12.16 24.87 -29.45 12.45 3 0 12.03-999 ?-999 ?-999 ? O ACT B 114 mLYS.B 6 22.60 -28.05 10.03 22.81 -27.14 10.37 22.79 -28.16 7.58 22.64 -28.86 6.57 21.88 -28.31 8.79 20.71 -27.35 8.64 2 0 15.75-999 ?-999 ?-999 ? O ACT B 114 mASP~B 7 23.73 -27.24 7.67 23.83 -26.82 8.57 26.02 -27.01 6.80 26.43 -27.14 7.95 24.54 -26.90 6.50 24.20 -25.48 6.01 2 0 16.62-999 ?-999 ?-999 ? O ACT B 114 mVAL~B 8 26.83 -26.96 5.75 26.38 -26.75 4.88 28.94 -26.05 6.59 29.93 -26.26 7.29 28.25 -27.19 5.88 28.87 -27.38 4.47 3 0 15.99-999 ?-999 ?-999 ? O ACT B 114 mASN~B 9 28.43 -24.84 6.40 27.66 -24.81 5.77 28.87 -23.83 8.62 29.83 -23.62 9.34 28.97 -23.67 7.08 28.23 -22.43 6.62 2 0 15.98-999 ?-999 ?-999 ? O ACT B 114 mILE~B 10 27.71 -24.24 9.11 26.98 -24.38 8.44 28.44 -25.62 11.01 29.08 -25.56 12.07 27.57 -24.44 10.56 26.11 -24.64 10.98 3 0 12.95-999 ?-999 ?-999 ? O ACT B 114 mLEU~B 11 28.50 -26.66 10.18 27.94 -26.56 9.36 30.80 -27.47 10.62 31.45 -27.89 11.57 29.32 -27.83 10.47 29.12 -28.90 9.38 3 0 11.27-999 ?-999 ?-999 ? O ACT B 114 mSER~B 12 31.34 -26.69 9.68 30.71 -26.41 8.95 33.04 -25.50 10.99 34.07 -25.70 11.65 32.75 -26.30 9.73 33.15 -25.47 8.51 2 0 12.37-999 ?-999 ?-999 ? O ACT B 114 mGLN~B 13 32.16 -24.56 11.32 31.41 -24.45 10.68 32.34 -24.71 13.76 33.11 -24.50 14.71 32.33 -23.79 12.54 31.22 -22.75 12.66 2 0 11.21-999 ?-999 ?-999 ? O ACT B 114 mTYR~B 14 31.49 -25.73 13.75 30.93 -25.81 12.92 32.73 -27.44 14.98 33.32 -27.59 16.05 31.44 -26.63 14.90 30.24 -27.59 14.83 3 0 -7.57-999 ?-999 ?-999 ? O ACT B 114s mILE~B 15 33.19 -27.93 13.84 32.65 -27.72 13.03 35.59 -27.84 14.27 36.47 -28.32 14.99 34.41 -28.70 13.82 34.66 -29.28 12.41 3 0 8.24-999 ?-999 ?-999 ? O ACT B 114 mSER~B 16 35.62 -26.58 13.85 34.84 -26.32 13.28 36.76 -25.48 15.71 37.83 -25.48 16.31 36.71 -25.69 14.21 36.56 -24.33 13.52 2 0 10.21-999 ?-999 ?-999 ? O ACT B 114 mGLY~B 17 35.58 -25.29 16.31 34.80 -25.26 15.68 35.97 -26.35 18.47 36.66 -26.24 19.48 35.47 -25.13 17.74-999.99-999.99-999.99 1 0 7.90-999 ?-999 ?-999 ? O ACT B 114 mVAL~B 18 35.64 -27.53 17.96 35.04 -27.48 17.16 37.64 -28.84 18.47 38.30 -29.24 19.43 36.12 -28.77 18.54 35.54 -30.00 17.82 3 0 5.86-999 ?-999 ?-999 ? O ACT B 114 mMET~B 19 38.20 -28.45 17.33 37.57 -28.09 16.65 40.39 -27.59 18.04 41.47 -27.90 18.54 39.64 -28.57 17.14 40.00 -28.36 15.67 2 0 9.52-999 ?-999 ?-999 ? O ACT B 114 mALA~B 20 39.80 -26.42 18.26 38.92 -26.31 17.81 40.37 -25.80 20.56 41.29 -25.54 21.33 40.43 -25.39 19.09 39.74 -24.06 18.88 2 0 10.86-999 ?-999 ?-999 ? O ACT B 114 mARG~B 21 39.27 -26.44 20.95 38.58 -26.56 20.24 40.13 -28.06 22.55 40.72 -28.17 23.62 39.15 -26.92 22.32 37.73 -27.38 22.61 2 0 -8.61-999 ?-999 ?-999 ? OXT ACT B 114s mALA~B 22 40.31 -28.91 21.55 39.82 -28.68 20.70 42.63 -29.63 21.76 43.44 -30.17 22.51 41.17 -30.07 21.72 40.94 -31.08 20.59 2 0 9.33-999 ?-999 ?-999 ? OXT ACT B 114 mASP~B 23 42.97 -28.63 20.95 42.23 -28.30 20.36 44.66 -27.54 22.35 45.72 -27.84 22.91 44.31 -28.08 20.96 44.42 -26.97 19.92 2 0 12.93-999 ?-999 ?-999 ? OXT ACT B 114 mHIS~B 24 43.74 -26.77 22.92 42.89 -26.69 22.39 43.83 -27.03 25.42 44.61 -26.92 26.36 43.97 -26.11 24.20 42.99 -24.96 24.37 3 0 13.24-999 ?-999 ?-999 ? OXT ACT B 114 mHIS~B 25 42.84 -27.91 25.39 42.42 -28.02 24.49 42.35 -30.15 26.43 42.28 -30.87 27.42 42.41 -28.63 26.59 41.02 -28.16 27.02 3 0 11.42-999 ?-999 ?-999 ? OXT ACT B 114 mALA~B 26 42.34 -30.64 25.20 42.50 -29.97 24.47 43.01 -32.58 23.86 42.52 -33.10 22.86 42.12 -32.06 24.98 40.67 -32.31 24.66 2 0 10.26-999 ?-999 ?-999 ? OXT ACT B 114 mGLY.B 27 44.31 -32.42 24.03 44.57 -32.09 24.94 45.28 -34.18 22.57 45.71 -34.52 21.47 45.27 -32.72 22.98-999.99-999.99-999.99 1 0 13.22-999 ?-999 ?-999 ? OXT ACT B 114 mASN.B 28 44.78 -35.05 23.44 44.36 -34.65 24.24 43.94 -36.99 22.09 44.05 -38.13 21.64 44.89 -36.49 23.19 44.63 -37.24 24.49 2 0 13.63-999 ?-999 ?-999 ? OXT ACT B 114 mVAL~B 29 43.01 -36.15 21.65 43.07 -35.22 22.03 41.90 -35.64 19.49 41.00 -35.77 18.65 42.00 -36.58 20.69 40.61 -36.72 21.36 3 0 11.22-999 ?-999 ?-999 ? OXT ACT B 114 mGLU~B 30 42.82 -34.69 19.40 43.50 -34.71 20.13 42.87 -34.38 16.95 42.14 -34.02 16.03 42.80 -33.70 18.32 43.98 -32.74 18.47 2 0 11.80-999 ?-999 ?-999 ? OXT ACT B 114 mGLU~B 31 43.73 -35.38 16.82 44.22 -35.62 17.66 42.70 -36.85 15.16 42.14 -36.69 14.08 43.93 -36.03 15.53 45.18 -36.91 15.56 2 0 14.57-999 ?-999 ?-999 ? OXT ACT B 114 mILE~B 32 42.27 -37.73 16.06 42.74 -37.69 16.94 39.85 -37.94 15.52 38.97 -38.47 14.83 41.19 -38.67 15.76 41.05 -39.75 16.86 3 0 13.35-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~B 33 39.72 -36.73 16.04 40.52 -36.41 16.55 38.18 -35.69 14.40 37.03 -35.69 13.99 38.50 -35.95 15.88 38.61 -34.63 16.61 2 0 10.17-999 ?-999 ?-999 ? C ACT B 114 mLEU~B 34 39.21 -35.44 13.60 40.11 -35.47 14.03 38.46 -36.38 11.48 37.60 -36.28 10.60 38.97 -35.16 12.20 40.27 -34.67 11.53 3 0 12.49-999 ?-999 ?-999 ? O ACT B 114 mALA~B 35 39.03 -37.54 11.80 39.73 -37.48 12.50 37.20 -39.15 11.59 36.41 -39.69 10.81 38.62 -38.78 11.15 39.59 -39.91 11.49 2 0 14.37-999 ?-999 ?-999 ? CH3 ACT B 114 mLEU~B 36 36.88 -38.87 12.85 37.62 -38.47 13.39 34.54 -38.25 12.65 33.44 -38.70 12.32 35.54 -39.13 13.37 35.46 -38.87 14.89 3 0 11.34-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~B 37 34.91 -36.99 12.40 35.80 -36.73 12.78 33.71 -36.73 10.30 32.54 -36.77 9.91 34.06 -36.09 11.64 34.74 -34.75 11.41 2 0 10.98-999 ?-999 ?-999 ? CH3 ACT B 114 mGLY~B 38 34.71 -37.23 9.58 35.61 -37.19 10.00 33.59 -39.01 8.35 32.67 -39.21 7.55 34.45 -37.77 8.26-999.99-999.99-999.99 1 0 14.66-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~B 39 33.88 -39.86 9.32 34.60 -39.56 9.94 31.71 -40.93 9.83 30.83 -41.65 9.35 33.18 -41.14 9.45 33.87 -42.02 10.47 2 0 14.78-999 ?-999 ?-999 ? CH3 ACT B 114 mILE~B 40 31.44 -39.97 10.70 32.24 -39.49 11.07 29.30 -39.11 9.87 28.18 -39.53 9.60 30.07 -39.66 11.08 30.01 -38.65 12.25 3 0 12.38-999 ?-999 ?-999 ? CH3 ACT B 114 mLEU~B 41 29.92 -38.20 9.13 30.83 -37.95 9.46 29.06 -38.72 6.90 28.06 -38.71 6.19 29.30 -37.63 7.94 30.19 -36.51 7.36 3 0 14.44-999 ?-999 ?-999 ? CH3 ACT B 114 mTRP~B 42 29.98 -39.67 6.84 30.74 -39.54 7.48 28.65 -41.66 6.13 27.94 -41.99 5.18 29.89 -40.80 5.92 31.14 -41.67 6.09 3 0 17.47-999 ?-999 ?-999 ? CH3 ACT B 114 mARG~B 43 28.39 -42.04 7.38 28.93 -41.58 8.08 26.02 -42.52 8.15 25.06 -43.28 8.24 27.37 -43.06 7.64 27.92 -44.08 8.65 2 0 17.41-999 ?-999 ?-999 ? CH3 ACT B 114 mLYS~B 44 25.93 -41.23 8.45 26.75 -40.69 8.23 23.51 -40.81 8.08 23.69 -40.72 6.86 24.68 -40.70 9.04 24.85 -39.24 9.43 2 0 15.78-999 ?-999 ?-999 ? CH3 ACT B 114 mASP.B 45 22.30 -41.01 8.61 22.30 -41.18 9.60 20.77 -39.51 7.52 21.54 -38.63 7.90 21.10 -40.98 7.79 19.91 -41.71 8.47 2 0 18.47-999 ?-999 ?-999 ? CH3 ACT B 114 mASP.B 46 19.65 -39.24 6.86 19.08 -40.04 6.67 18.83 -37.01 7.66 18.59 -35.83 7.49 19.31 -37.88 6.48 18.26 -37.88 5.36 2 0 19.42-999 ?-999 ?-999 ? CH3 ACT B 114 mTHR.B 47 18.71 -37.60 8.85 18.86 -38.59 8.85 19.50 -35.82 10.40 20.68 -36.16 10.32 18.38 -36.81 10.06 18.13 -37.73 11.28 2 0 17.16-999 ?-999 ?-999 ? CH3 ACT B 114 mASN.B 48 19.13 -34.60 10.78 18.14 -34.46 10.83 20.91 -33.93 12.36 20.34 -34.38 13.35 20.14 -33.59 11.11 19.48 -32.22 11.32 2 0 14.79-999 ?-999 ?-999 ? CH3 ACT B 114 mILE^B 49 22.21 -33.69 12.32 22.56 -33.46 11.41 22.57 -32.69 14.48 22.24 -31.58 14.09 23.05 -33.76 13.50 24.52 -33.50 13.13 3 0 11.05-999 ?-999 ?-999 ? CH3 ACT B 114 mLYS^B 50 22.53 -33.06 15.76 22.75 -34.02 15.91 23.25 -32.10 17.87 23.75 -33.15 18.24 22.17 -32.10 16.82 20.83 -32.49 17.46 2 0 9.70-999 ?-999 ?-999 ? CH3 ACT B 114 mVAL^B 51 23.62 -30.93 18.36 23.20 -30.13 17.93 23.91 -30.22 20.66 23.48 -29.07 20.59 24.59 -30.85 19.45 25.81 -30.02 19.03 3 0 6.73-999 ?-999 ?-999 ? CH3 ACT B 114 mMET^B 52 23.78 -30.97 21.75 24.17 -31.89 21.65 24.16 -30.01 23.97 25.15 -30.70 24.21 23.11 -30.48 22.96 22.27 -31.59 23.59 2 0 8.01-999 ?-999 ?-999 ? CH3 ACT B 114 mALA^B 53 23.93 -28.86 24.59 23.03 -28.46 24.42 24.44 -28.19 26.87 23.23 -28.12 27.08 24.95 -28.26 25.44 25.32 -26.88 24.93 2 0 8.14-999 ?-999 ?-999 ? O ACT B 114 mLYS.B 59 30.03 -29.19 28.11 30.66 -28.43 27.95 28.31 -30.63 27.09 27.13 -30.99 27.17 29.12 -30.31 28.34 28.18 -30.01 29.53 2 0 6.39-999 ?-999 ?-999 ? OXT ACT B 114 mASN.B 60 28.96 -30.52 25.93 29.90 -30.19 26.01 28.17 -32.38 24.48 29.07 -33.15 24.81 28.33 -30.87 24.67 29.16 -30.36 23.50 2 0 -4.24-999 ?-999 ?-999 ? C ACT B 114s mVAL^B 61 27.04 -32.78 23.93 26.32 -32.08 23.91 26.39 -34.02 21.95 25.39 -33.38 21.66 26.87 -34.13 23.41 25.86 -34.93 24.24 3 0 4.19-999 ?-999 ?-999 ? CH3 ACT B 114 mLEU^B 62 27.12 -34.65 21.04 27.95 -35.09 21.38 25.87 -35.91 19.36 26.28 -37.03 19.66 26.71 -34.67 19.64 27.93 -34.65 18.73 3 0 4.56-999 ?-999 ?-999 ? CH3 ACT B 114 mTRP^B 63 24.69 -35.70 18.79 24.48 -34.74 18.62 23.66 -36.96 16.94 23.44 -35.99 16.22 23.78 -36.79 18.45 22.40 -36.51 19.03 3 0 8.29-999 ?-999 ?-999 ? CH3 ACT B 114 mVAL^B 64 23.77 -38.20 16.47 24.00 -38.88 17.17 22.91 -39.87 14.96 23.12 -40.72 15.82 23.59 -38.51 15.06 24.94 -38.55 14.31 3 0 10.94-999 ?-999 ?-999 ? CH3 ACT B 114 mTHR^B 65 22.06 -40.06 13.95 21.90 -39.26 13.38 22.10 -42.08 12.56 22.27 -41.49 11.48 21.44 -41.37 13.74 19.92 -41.24 13.49 2 0 14.56-999 ?-999 ?-999 ? CH3 ACT B 114 mILE^B 66 22.52 -43.33 12.79 22.37 -43.63 13.73 22.41 -45.51 11.69 22.38 -46.27 12.67 23.14 -44.17 11.77 24.63 -44.44 12.09 3 0 16.52-999 ?-999 ?-999 ? CH3 ACT B 114 mASN.B 67 21.82 -45.80 10.54 21.84 -45.07 9.86 20.18 -47.40 11.41 20.16 -48.50 11.97 21.20 -47.10 10.31 22.27 -48.19 10.28 2 0 20.22-999 ?-999 ?-999 ? CH3 ACT B 114 mGLY.B 68 19.36 -46.41 11.73 19.56 -45.54 11.28 18.65 -46.61 14.15 17.80 -46.84 14.99 18.27 -46.61 12.68-999.99-999.99-999.99 1 0 20.27-999 ?-999 ?-999 ? CH3 ACT B 114 mGLU^B 69 19.92 -46.36 14.46 20.53 -46.23 13.68 20.87 -44.90 16.16 21.54 -44.28 15.33 20.35 -46.29 15.85 21.47 -47.31 16.13 2 0 17.58-999 ?-999 ?-999 ? CH3 ACT B 114 mARG^B 70 20.58 -44.40 17.36 20.02 -44.98 17.94 22.41 -43.24 18.48 22.55 -44.12 19.32 21.08 -43.09 17.75 20.04 -42.37 18.61 2 0 14.25-999 ?-999 ?-999 ? CH3 ACT B 114 mTYR^B 71 23.38 -42.41 18.12 23.14 -41.78 17.38 25.01 -41.07 19.40 24.74 -40.03 18.81 24.69 -42.43 18.79 25.80 -42.87 17.82 3 0 11.31-999 ?-999 ?-999 ? CH3 ACT B 114 mALA^B 72 25.60 -41.10 20.59 25.78 -42.01 20.94 27.47 -39.84 21.41 28.08 -40.78 21.90 25.96 -39.88 21.30 25.32 -39.88 22.70 2 0 8.13-999 ?-999 ?-999 ? CH3 ACT B 114 mPHE^B 73 28.07 -38.75 20.94 27.46 -38.07 20.54 29.84 -37.47 22.00 29.22 -36.40 21.97 29.51 -38.58 21.02 30.09 -38.22 19.64 3 0 -5.54-999 ?-999 ?-999 ? CH3 ACT B 114s mSER^B 74 30.83 -37.70 22.85 31.25 -38.60 22.77 32.67 -36.94 24.22 33.24 -37.99 23.92 31.23 -36.70 23.82 30.33 -36.79 25.06 2 0 4.22-999 ?-999 ?-999 ? CH3 ACT B 114 mTYR^B 75 33.27 -35.97 24.90 32.71 -35.15 25.04 34.59 -36.41 26.89 33.96 -35.67 27.64 34.62 -36.13 25.39 35.42 -34.87 25.14 3 0 5.61-999 ?-999 ?-999 ? OXT ACT B 114 mASN^B 76 35.25 -37.48 27.31 35.59 -38.05 26.56 36.79 -37.17 29.18 37.87 -37.59 28.75 35.47 -37.78 28.72 35.50 -39.29 28.93 2 0 9.01-999 ?-999 ?-999 ? OXT ACT B 114 mHIS.B 77 36.72 -36.14 30.02 35.80 -35.94 30.36 38.79 -36.11 31.41 39.93 -35.71 31.65 37.92 -35.40 30.38 37.58 -33.97 30.82 3 0 10.15-999 ?-999 ?-999 ? OXT ACT B 114 mSER.B 78 38.27 -37.17 32.01 37.31 -37.35 31.78 39.84 -39.09 32.23 41.01 -39.31 32.52 39.05 -37.98 32.94 38.15 -38.61 34.00 2 0 13.70-999 ?-999 ?-999 ? OXT ACT B 114 mSER.B 79 39.18 -39.81 31.33 38.21 -39.57 31.24 40.57 -40.26 29.37 41.38 -40.94 28.74 39.84 -40.85 30.57 38.81 -41.84 30.05 2 0 14.18-999 ?-999 ?-999 ? OXT ACT B 114 mGLU.B 80 40.24 -39.01 29.04 39.59 -38.60 29.67 40.46 -39.04 26.55 41.27 -39.11 25.64 40.79 -38.33 27.86 42.30 -38.14 27.98 2 0 11.96-999 ?-999 ?-999 ? OXT ACT B 114 mLYS^B 81 39.24 -39.56 26.48 38.69 -39.43 27.30 37.47 -39.66 24.77 36.69 -39.09 25.54 38.77 -40.25 25.29 38.60 -41.74 25.60 2 0 11.04-999 ?-999 ?-999 ? OXT ACT B 114 mILE^B 82 37.26 -39.77 23.46 38.05 -40.06 22.93 35.12 -40.73 23.01 35.52 -41.79 22.54 35.96 -39.47 22.89 36.07 -39.02 21.42 3 0 8.41-999 ?-999 ?-999 ? CH3 ACT B 114 mGLU^B 83 33.98 -40.61 23.67 33.77 -39.69 24.00 32.02 -41.79 22.85 31.49 -40.75 22.48 33.12 -41.76 23.88 32.48 -41.70 25.28 2 0 9.26-999 ?-999 ?-999 ? CH3 ACT B 114 mMET^B 84 31.67 -43.00 22.41 32.26 -43.74 22.75 29.54 -44.13 22.22 29.86 -45.28 22.53 30.55 -43.23 21.52 31.05 -43.89 20.23 2 0 10.07-999 ?-999 ?-999 ? CH3 ACT B 114 mARG^B 85 28.34 -43.62 22.46 28.21 -42.69 22.13 26.08 -44.59 22.32 25.68 -43.70 21.58 27.31 -44.39 23.18 26.91 -43.68 24.47 2 0 11.78-999 ?-999 ?-999 ? CH3 ACT B 114 mLYS^B 86 25.48 -45.76 22.45 25.86 -46.34 23.17 23.10 -46.21 22.42 23.13 -46.67 23.56 24.37 -46.14 21.59 24.65 -47.49 20.95 2 0 14.37-999 ?-999 ?-999 ? CH3 ACT B 114 mGLY.B 87 22.00 -45.75 21.85 22.12 -45.43 20.90 20.42 -44.30 23.01 21.23 -43.39 22.83 20.73 -45.70 22.54-999.99-999.99-999.99 1 0 15.95-999 ?-999 ?-999 ? CH3 ACT B 114 mASN.B 92 25.55 -46.77 27.79 24.64 -46.38 27.67 27.71 -47.22 26.68 27.15 -47.21 25.58 26.88 -47.35 27.96 26.77 -48.83 28.36 2 0 15.97-999 ?-999 ?-999 ? CH3 ACT B 114 mTHR^B 93 29.03 -47.11 26.83 29.36 -47.23 27.76 30.18 -48.11 24.91 30.48 -49.16 25.49 29.88 -46.84 25.67 31.22 -46.12 26.05 2 0 14.28-999 ?-999 ?-999 ? CH3 ACT B 114 mILE^B 94 30.08 -48.03 23.59 29.76 -47.14 23.26 31.81 -48.96 22.14 32.46 -49.93 21.75 30.41 -49.15 22.73 29.37 -49.31 21.60 3 0 16.02-999 ?-999 ?-999 ? CH3 ACT B 114 mHIS^B 95 32.29 -47.71 22.09 31.65 -47.01 22.39 34.24 -46.20 22.24 33.54 -45.23 22.49 33.65 -47.45 21.61 33.67 -47.29 20.09 3 0 14.62-999 ?-999 ?-999 ? CH3 ACT B 114 mGLU^B 96 35.54 -46.23 22.49 35.97 -47.13 22.36 37.35 -44.76 21.87 37.96 -45.68 21.33 36.28 -45.05 22.91 36.94 -45.27 24.26 2 0 13.26-999 ?-999 ?-999 ? CH3 ACT B 114 mPHE^B 97 37.61 -43.48 21.61 37.10 -42.83 22.18 39.59 -42.11 21.12 39.26 -41.26 21.93 38.57 -43.09 20.58 37.84 -42.44 19.40 3 0 12.82-999 ?-999 ?-999 ? CH3 ACT B 114 mASP.B 98 40.84 -42.22 20.67 41.05 -43.09 20.23 42.80 -41.19 19.72 42.63 -41.96 18.77 41.78 -41.13 20.84 42.47 -41.14 22.21 2 0 13.61-999 ?-999 ?-999 ? OXT ACT B 114 mASN.B 99 43.85 -40.39 19.82 43.90 -39.88 20.67 45.47 -41.66 18.45 45.94 -41.93 17.34 44.82 -40.31 18.72 45.88 -39.27 19.07 2 0 15.87-999 ?-999 ?-999 ? OXT ACT B 114 mSER.B 100 45.46 -42.51 19.47 45.01 -42.14 20.29 45.25 -44.80 18.51 45.77 -45.80 18.03 46.05 -43.84 19.40 46.14 -44.43 20.81 2 0 18.76-999 ?-999 ?-999 ? OXT ACT B 114 mTHR.B 101 43.97 -44.51 18.33 43.68 -43.66 18.77 43.50 -45.45 16.07 43.48 -44.46 15.34 43.07 -45.35 17.55 41.62 -44.80 17.57 2 0 17.95-999 ?-999 ?-999 ? CH3 ACT B 114 mPRO~B 102 43.87 -46.66 15.63 43.83 -47.40 16.30 43.14 -46.47 13.29 42.02 -46.88 13.55 44.30 -46.80 14.23 44.67 -48.28 14.12 3 0 20.73-999 ?-999 ?-999 ? CH3 ACT B 114 mLEU~B 103 43.41 -45.76 12.20 44.37 -45.50 12.07 41.65 -46.63 10.71 40.48 -46.58 10.37 42.33 -45.40 11.28 42.83 -44.53 10.13 3 0 19.89-999 ?-999 ?-999 ? CH3 ACT B 114 mSER~B 104 42.40 -47.73 10.60 43.34 -47.64 10.90 40.71 -49.45 10.94 39.66 -49.86 10.45 41.84 -48.95 10.05 42.92 -50.02 9.96 2 0 22.60-999 ?-999 ?-999 ? CH3 ACT B 114 mLYS~B 105 40.93 -49.40 12.24 41.84 -49.05 12.48 38.70 -48.92 13.20 37.57 -49.38 13.30 39.93 -49.83 13.23 40.55 -49.82 14.63 2 0 20.89-999 ?-999 ?-999 ? CH3 ACT B 114 mLEU~B 106 38.94 -47.62 13.10 39.91 -47.37 13.12 37.04 -46.91 11.70 35.82 -46.90 11.76 37.86 -46.65 12.97 38.43 -45.22 12.97 3 0 17.62-999 ?-999 ?-999 ? CH3 ACT B 114 mVAL~B 107 37.68 -47.15 10.56 38.68 -47.10 10.60 36.07 -48.72 9.60 34.89 -48.77 9.26 36.90 -47.46 9.37 37.78 -47.66 8.12 3 0 19.87-999 ?-999 ?-999 ? CH3 ACT B 114 mGLU~B 108 36.71 -49.73 10.18 37.66 -49.53 10.42 34.81 -50.80 11.28 33.75 -51.33 10.97 36.06 -51.01 10.43 37.05 -51.96 11.11 2 0 21.77-999 ?-999 ?-999 ? CH3 ACT B 114 mILE~B 109 34.93 -50.00 12.34 35.83 -49.59 12.44 32.65 -49.13 12.49 31.52 -49.61 12.55 33.81 -49.77 13.24 34.22 -48.89 14.43 3 0 18.89-999 ?-999 ?-999 ? CH3 ACT B 114 mPHE~B 110 32.93 -48.05 11.77 33.89 -47.80 11.76 31.29 -48.06 9.88 30.09 -47.99 9.63 31.87 -47.33 11.08 32.35 -45.92 10.70 3 0 17.70-999 ?-999 ?-999 ? CH3 ACT B 114 mLYS~B 111 32.13 -48.79 9.15 33.09 -48.75 9.43 30.63 -50.62 8.50 29.68 -50.94 7.78 31.64 -49.57 8.03 32.81 -50.23 7.29 2 0 21.33-999 ?-999 ?-999 ? CH3 ACT B 114 mGLY~B 112 30.81 -51.13 9.72 31.59 -50.74 10.21 28.65 -51.66 10.92 27.80 -52.48 11.27 29.94 -52.15 10.27-999.99-999.99-999.99 1 0 22.13-999 ?-999 ?-999 ? CH3 ACT B 114 mLEU.B 113 28.50 -50.35 11.08 29.24 -49.80 10.68 26.06 -49.98 11.00 24.98 -50.02 11.58 27.35 -49.78 11.78 27.55 -48.29 12.04 3 0 19.57-999 ?-999 ?-999 ? CH3 ACT B 114 mALA.C 2 6.38 -20.19 54.30 6.20 -20.84 55.04 6.76 -19.94 51.88 7.21 -21.09 51.81 6.62 -19.24 53.23 7.87 -18.43 53.53 2 0 33.28-999 ?-999 ?-999 ? OXT ACT A 114 mLEU^C 3 6.37 -19.25 50.81 6.02 -18.34 51.03 7.85 -19.67 48.87 8.39 -18.57 48.74 6.45 -19.79 49.45 5.49 -19.04 48.53 3 0 30.02-999 ?-999 ?-999 ? OXT ACT A 114 mTHR^C 4 8.42 -20.80 48.46 7.91 -21.63 48.70 9.44 -20.81 46.21 8.86 -21.75 45.67 9.68 -20.79 47.73 10.57 -21.99 48.14 2 0 27.74-999 ?-999 ?-999 ? OXT ACT A 114 mVAL^C 5 9.86 -19.75 45.53 10.27 -19.03 46.08 10.80 -20.55 43.42 11.88 -20.05 43.10 9.72 -19.70 44.07 9.81 -18.26 43.56 3 0 24.07-999 ?-999 ?-999 ? OXT ACT A 114 mLYS.C 6 10.49 -21.83 43.21 9.52 -22.03 43.34 11.58 -23.07 41.33 12.54 -23.69 40.87 11.48 -22.83 42.83 11.15 -24.18 43.47 2 0 23.70-999 ?-999 ?-999 ? OXT ACT A 114 mASP~C 7 10.59 -22.62 40.58 9.87 -22.14 41.08 9.68 -21.83 38.41 8.94 -21.07 39.04 10.58 -22.83 39.13 10.17 -24.27 38.81 2 0 20.86-999 ?-999 ?-999 ? OXT ACT A 114 mVAL~C 8 9.76 -21.83 37.08 10.31 -22.57 36.70 7.56 -20.91 36.42 6.86 -19.90 36.37 9.08 -20.81 36.28 9.51 -20.92 34.80 3 0 18.18-999 ?-999 ?-999 ? OXT ACT A 114 mASN~C 9 7.05 -22.13 36.62 7.73 -22.86 36.62 5.10 -21.54 38.02 4.13 -20.78 37.91 5.62 -22.34 36.81 5.34 -23.83 37.02 2 0 20.88-999 ?-999 ?-999 ? CH3 ACT A 114 mILE~C 10 5.75 -21.73 39.16 6.50 -22.39 39.10 5.61 -19.53 40.23 4.87 -18.70 40.76 5.39 -21.03 40.40 6.25 -21.52 41.57 3 0 23.19-999 ?-999 ?-999 ? OXT ACT A 114 mLEU~C 11 6.65 -19.18 39.48 7.15 -19.94 39.07 5.87 -17.04 38.58 5.51 -15.93 38.95 6.99 -17.77 39.31 8.31 -17.61 38.55 3 0 20.44-999 ?-999 ?-999 ? OXT ACT A 114 mSER~C 12 5.34 -17.66 37.52 5.73 -18.55 37.32 3.00 -16.93 37.59 2.28 -15.93 37.55 4.26 -17.04 36.74 3.96 -17.89 35.50 2 0 19.45-999 ?-999 ?-999 ? CH3 ACT A 114 mGLN~C 13 2.73 -17.98 38.36 3.36 -18.75 38.26 1.74 -16.85 40.29 0.77 -16.17 40.59 1.59 -17.97 39.26 1.42 -19.33 39.93 2 0 23.17-999 ?-999 ?-999 ? CH3 ACT A 114 mTYR~C 14 2.95 -16.65 40.80 3.66 -17.25 40.45 2.97 -14.22 41.20 2.32 -13.36 41.78 3.16 -15.60 41.79 4.55 -15.69 42.40 3 0 23.91-999 ?-999 ?-999 ? CH3 ACT A 114 mILE~C 15 3.56 -13.99 40.03 4.10 -14.75 39.67 1.95 -12.46 39.06 1.46 -11.36 39.25 3.42 -12.70 39.37 4.28 -12.65 38.08 3 0 21.43-999 ?-999 ?-999 ? CH3 ACT A 114 mSER~C 16 1.24 -13.48 38.62 1.76 -14.33 38.51 -0.94 -12.95 39.58 -1.86 -12.14 39.53 -0.18 -13.35 38.33 -0.75 -14.66 37.78 2 0 22.80-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY~C 17 -0.54 -13.52 40.72 0.23 -14.16 40.62 -0.98 -11.77 42.32 -1.91 -11.07 42.70 -1.19 -13.22 41.98-999.99-999.99-999.99 1 0 26.24-999 ?-999 ?-999 ? CH3 ACT A 114 mVAL~C 18 0.26 -11.30 42.16 0.92 -11.99 41.85 -0.24 -8.99 41.54 -0.81 -8.03 42.04 0.60 -9.91 42.41 2.10 -9.63 42.16 3 0 25.59-999 ?-999 ?-999 ? CH3 ACT A 114 mMET~C 19 -0.30 -9.27 40.24 0.19 -10.10 39.97 -2.54 -8.41 39.60 -3.19 -7.37 39.49 -1.04 -8.41 39.31 -0.79 -8.84 37.86 2 0 24.31-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~C 20 -3.09 -9.56 39.97 -2.46 -10.34 39.98 -4.80 -8.77 41.57 -5.81 -8.07 41.63 -4.51 -9.63 40.34 -4.93 -11.08 40.60 2 0 27.30-999 ?-999 ?-999 ? CH3 ACT A 114 mARG~C 21 -3.90 -8.81 42.54 -3.10 -9.38 42.35 -3.94 -6.57 43.52 -4.67 -5.75 44.09 -4.10 -8.05 43.77 -3.09 -8.48 44.83 2 0 29.69-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~C 22 -2.98 -6.22 42.68 -2.48 -6.98 42.27 -3.85 -4.18 41.64 -4.22 -3.05 41.91 -2.68 -4.82 42.39 -1.40 -4.70 41.57 2 0 28.37-999 ?-999 ?-999 ? CH3 ACT A 114 mASP~C 23 -4.42 -4.92 40.69 -4.01 -5.82 40.57 -6.73 -4.10 40.81 -7.38 -3.07 40.68 -5.55 -4.42 39.91 -5.97 -5.48 38.89 2 0 28.65-999 ?-999 ?-999 ? CH3 ACT A 114 mHIS~C 24 -7.00 -5.01 41.74 -6.33 -5.75 41.78 -8.05 -3.86 43.71 -8.98 -3.09 43.97 -8.18 -4.89 42.60 -8.48 -6.25 43.24 3 0 32.19-999 ?-999 ?-999 ? CH3 ACT A 114 mHIS~C 25 -6.90 -3.85 44.38 -6.17 -4.38 43.96 -5.53 -2.19 45.68 -5.43 -1.36 46.58 -6.75 -3.12 45.63 -6.69 -4.11 46.79 3 0 33.74-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~C 26 -4.61 -2.31 44.73 -4.78 -3.02 44.05 -3.08 -1.00 43.33 -2.00 -1.34 42.84 -3.45 -1.42 44.74 -2.27 -2.11 45.41 2 0 31.56-999 ?-999 ?-999 ? CH3 ACT A 114 mGLY.C 27 -3.97 -0.26 42.68 -4.76 0.02 43.24 -2.59 0.98 41.00 -2.12 1.02 39.86 -3.80 0.10 41.29-999.99-999.99-999.99 1 0 29.90-999 ?-999 ?-999 ? CH3 ACT A 114 mASN.C 28 -2.09 1.67 42.01 -2.52 1.48 42.90 0.39 1.96 41.74 1.40 2.66 41.62 -0.99 2.62 41.83 -1.00 3.65 42.97 2 0 29.75-999 ?-999 ?-999 ? CH3 ACT A 114 mVAL~C 29 0.45 0.63 41.80 -0.43 0.19 41.98 1.59 -1.21 40.57 2.54 -1.97 40.36 1.72 -0.08 41.61 2.27 -0.66 42.94 3 0 26.95-999 ?-999 ?-999 ? CH3 ACT A 114 mGLU~C 30 0.44 -1.30 39.91 -0.22 -0.57 40.12 1.13 -2.37 37.77 1.51 -3.42 37.25 0.18 -2.38 38.97 -1.26 -2.32 38.46 2 0 24.90-999 ?-999 ?-999 ? CH3 ACT A 114 mGLU~C 31 1.52 -1.19 37.32 1.17 -0.41 37.82 3.87 -1.36 36.54 4.58 -2.12 35.87 2.41 -1.12 36.16 2.26 0.23 35.47 2 0 22.21-999 ?-999 ?-999 ? CH3 ACT A 114 mILE~C 32 4.32 -0.71 37.61 3.64 -0.17 38.10 6.03 -2.26 38.43 7.17 -2.71 38.34 5.72 -0.83 37.99 6.09 0.18 39.11 3 0 22.04-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~C 33 4.99 -2.99 38.85 4.11 -2.54 38.80 5.80 -5.24 38.26 6.68 -6.04 38.56 5.18 -4.35 39.33 3.85 -4.94 39.81 2 0 21.84-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU~C 34 5.35 -5.10 37.01 4.63 -4.42 36.88 7.37 -5.62 35.71 8.18 -6.53 35.49 5.90 -5.92 35.93 5.15 -5.69 34.62 3 0 18.19-999 ?-999 ?-999 ? CH3 ACT A 114 mALA~C 35 7.72 -4.34 35.74 6.97 -3.70 35.91 9.97 -4.37 36.70 11.11 -4.79 36.52 9.10 -3.92 35.53 9.18 -2.42 35.34 2 0 17.32-999 ?-999 ?-999 ? CH3 ACT A 114 mLEU~C 36 9.43 -4.29 37.92 8.52 -3.87 37.94 10.36 -6.29 39.01 11.40 -6.78 39.44 10.13 -4.80 39.10 9.34 -4.50 40.38 3 0 19.48-999 ?-999 ?-999 ? OXT ACT A 114 mALA~C 37 9.37 -7.01 38.49 8.55 -6.50 38.23 10.74 -8.69 37.43 11.63 -9.47 37.78 9.52 -8.44 38.33 8.28 -9.05 37.73 2 0 17.97-999 ?-999 ?-999 ? OXT ACT A 114 mGLY~C 38 10.77 -8.02 36.29 9.98 -7.43 36.12 13.22 -7.82 36.02 14.21 -8.52 35.83 11.89 -8.15 35.37-999.99-999.99-999.99 1 0 14.49-999 ?-999 ?-999 ? OXT ACT A 114 mALA~C 39 13.23 -6.74 36.80 12.34 -6.31 36.92 15.00 -7.23 38.47 16.20 -7.43 38.58 14.47 -6.25 37.42 14.22 -4.88 38.05 2 0 16.31-999 ?-999 ?-999 ? OXT ACT A 114 mILE~C 40 14.10 -7.82 39.24 13.16 -7.57 39.04 15.05 -10.05 39.67 16.02 -10.62 40.17 14.50 -8.76 40.29 13.31 -9.08 41.22 3 0 18.36-999 ?-999 ?-999 ? OXT ACT A 114 mLEU~C 41 14.44 -10.49 38.58 13.67 -9.93 38.27 16.21 -11.41 37.22 17.09 -12.27 37.15 14.89 -11.70 37.92 13.85 -12.16 36.90 3 0 15.65-999 ?-999 ?-999 ? OXT ACT A 114 mTRP~C 42 16.33 -10.19 36.73 15.52 -9.61 36.85 18.75 -9.90 37.01 19.77 -10.49 36.63 17.55 -9.74 36.08 17.39 -8.28 35.63 3 0 13.87-999 ?-999 ?-999 ? OXT ACT A 114 mARG~C 43 18.62 -9.40 38.24 17.69 -9.16 38.49 19.99 -10.29 40.22 21.01 -10.26 40.91 19.80 -9.25 39.10 19.80 -7.85 39.73 2 0 17.15-999 ?-999 ?-999 ? OXT ACT A 114 mLYS~C 44 19.05 -11.21 40.41 18.31 -11.19 39.74 20.30 -13.15 41.42 20.69 -13.53 40.32 19.13 -12.16 41.53 17.82 -12.95 41.69 2 0 19.23-999 ?-999 ?-999 ? OXT ACT A 114 mASP.C 45 20.85 -13.53 42.57 20.54 -12.98 43.35 21.03 -15.92 42.48 19.85 -15.88 42.16 21.80 -14.64 42.70 22.41 -14.67 44.10 2 0 20.98-999 ?-999 ?-999 ? OXT ACT A 114 mASP.C 46 21.70 -17.05 42.69 22.63 -16.92 43.01 20.09 -18.75 43.54 19.26 -19.64 43.34 21.08 -18.36 42.46 22.16 -19.44 42.36 2 0 21.37-999 ?-999 ?-999 ? OXT ACT A 114 mTHR.C 47 20.16 -18.09 44.69 20.88 -17.40 44.74 17.81 -18.16 45.31 17.53 -17.20 44.58 19.24 -18.38 45.78 19.51 -17.50 47.00 2 0 24.28-999 ?-999 ?-999 ? OXT ACT A 114 mASN.C 48 16.92 -19.04 45.73 17.29 -19.78 46.30 14.86 -17.73 46.01 15.20 -17.33 47.12 15.52 -18.93 45.36 14.75 -20.18 45.79 2 0 23.97-999 ?-999 ?-999 ? OXT ACT A 114 mILE^C 49 13.89 -17.17 45.29 13.80 -17.53 44.36 12.13 -16.76 46.85 11.68 -17.90 46.66 13.05 -16.12 45.82 12.24 -15.47 44.69 3 0 24.07-999 ?-999 ?-999 ? OXT ACT A 114 mLYS^C 50 11.85 -16.06 47.94 12.31 -15.17 48.00 9.97 -15.47 49.34 10.35 -14.31 49.49 10.95 -16.57 48.96 11.76 -17.03 50.18 2 0 27.58-999 ?-999 ?-999 ? OXT ACT A 114 mVAL^C 51 8.70 -15.82 49.47 8.51 -16.78 49.24 7.18 -15.37 51.27 6.74 -16.51 51.38 7.70 -14.87 49.93 6.54 -14.74 48.94 3 0 29.18-999 ?-999 ?-999 ? OXT ACT A 114 mMET^C 52 7.26 -14.52 52.28 7.50 -13.58 52.01 5.87 -14.13 54.28 5.53 -13.06 53.79 7.00 -14.94 53.65 8.27 -14.75 54.48 2 0 32.92-999 ?-999 ?-999 ? OXT ACT A 114 mALA.C 53 5.31 -14.65 55.36 5.65 -15.55 55.62 4.41 -14.19 57.59 5.23 -13.55 58.26 4.26 -13.94 56.10 2.89 -14.39 55.63 2 0 36.06-999 ?-999 ?-999 ? OXT ACT A 114 mLYS.C 59 1.15 -8.34 56.26 0.86 -8.42 57.22 2.72 -9.14 54.53 3.62 -9.36 55.35 1.57 -8.21 54.87 1.97 -6.77 54.56 2 0 36.16-999 ?-999 ?-999 ? OXT ACT A 114 mASN.C 60 2.70 -9.68 53.32 1.90 -9.44 52.77 5.05 -9.77 52.53 4.99 -8.59 52.18 3.78 -10.55 52.84 3.33 -11.30 51.58 2 0 33.22-999 ?-999 ?-999 ? OXT ACT A 114 mVAL^C 61 6.19 -10.43 52.67 6.10 -11.35 53.07 8.18 -10.77 51.26 8.33 -11.96 51.51 7.47 -9.85 52.26 8.39 -9.62 53.47 3 0 31.42-999 ?-999 ?-999 ? OXT ACT A 114 mLEU^C 62 8.63 -10.21 50.15 8.40 -9.25 50.04 10.89 -10.75 49.38 11.35 -9.61 49.36 9.40 -10.99 49.17 9.00 -10.59 47.74 3 0 27.83-999 ?-999 ?-999 ? OXT ACT A 114 mTRP^C 63 11.64 -11.83 49.58 11.13 -12.69 49.62 13.84 -12.24 48.50 13.54 -13.31 47.96 13.09 -11.74 49.73 13.55 -12.56 50.93 3 0 27.59-999 ?-999 ?-999 ? OXT ACT A 114 mVAL^C 64 14.84 -11.48 48.09 14.92 -10.61 48.58 17.13 -11.46 47.40 17.32 -10.48 48.11 15.72 -11.88 47.02 15.32 -11.23 45.68 3 0 24.63-999 ?-999 ?-999 ? OXT ACT A 114 mTHR^C 65 18.12 -12.22 46.96 17.83 -13.03 46.45 20.16 -11.41 45.91 20.11 -12.11 44.90 19.51 -11.87 47.20 20.30 -13.05 47.78 2 0 24.90-999 ?-999 ?-999 ? OXT ACT A 114 mILE^C 66 20.77 -10.23 45.94 20.73 -9.79 46.84 22.84 -9.24 45.17 23.04 -8.57 46.18 21.42 -9.65 44.78 20.65 -8.42 44.28 3 0 22.92-999 ?-999 ?-999 ? OXT ACT A 114 mASN.C 67 23.81 -9.65 44.37 23.49 -10.18 43.59 25.61 -9.42 46.09 26.32 -8.55 46.60 25.22 -9.34 44.61 25.57 -7.95 44.05 2 0 23.81-999 ?-999 ?-999 ? OXT ACT A 114 mGLY.C 68 25.15 -10.46 46.77 24.50 -11.04 46.27 24.85 -9.90 49.21 25.36 -9.76 50.33 25.56 -10.72 48.14-999.99-999.99-999.99 1 0 27.14-999 ?-999 ?-999 ? OXT ACT A 114 mGLU^C 69 23.68 -9.36 48.88 23.41 -9.53 47.93 21.42 -9.01 49.75 20.89 -9.24 48.67 22.88 -8.59 49.83 22.99 -7.09 49.55 2 0 28.25-999 ?-999 ?-999 ? OXT ACT A 114 mARG^C 70 20.76 -9.10 50.90 21.30 -8.88 51.71 18.45 -8.28 50.85 18.68 -7.28 51.53 19.36 -9.50 50.94 19.07 -10.28 52.22 2 0 28.73-999 ?-999 ?-999 ? OXT ACT A 114 mTYR^C 71 17.42 -8.38 50.02 17.34 -9.26 49.56 15.06 -7.73 50.04 14.64 -8.80 49.59 16.49 -7.28 49.79 16.65 -6.73 48.36 3 0 27.80-999 ?-999 ?-999 ? OXT ACT A 114 mALA^C 72 14.31 -6.92 50.78 14.79 -6.11 51.11 12.01 -6.25 50.31 12.19 -5.04 50.37 12.92 -7.21 51.08 12.67 -7.08 52.59 2 0 29.37-999 ?-999 ?-999 ? OXT ACT A 114 mPHE^C 73 11.04 -6.80 49.59 11.06 -7.80 49.57 8.68 -6.25 49.54 8.31 -7.39 49.78 10.03 -6.00 48.90 9.99 -6.38 47.42 3 0 28.07-999 ?-999 ?-999 ? OXT ACT A 114 mSER^C 74 7.93 -5.19 49.85 8.37 -4.31 49.68 5.72 -4.13 50.10 6.23 -3.03 49.94 6.58 -5.35 50.38 6.62 -5.64 51.89 2 0 30.61-999 ?-999 ?-999 ? OXT ACT A 114 mTYR^C 75 4.41 -4.33 50.07 4.12 -5.26 50.28 3.01 -2.50 50.99 2.67 -3.11 52.00 3.49 -3.24 49.75 2.30 -3.77 48.97 3 0 31.77-999 ?-999 ?-999 ? OXT ACT A 114 mASN^C 76 2.97 -1.17 50.88 3.30 -0.83 50.00 1.17 0.33 51.51 1.15 1.20 50.65 2.48 -0.31 51.95 3.52 0.78 52.25 2 0 34.97-999 ?-999 ?-999 ? OXT ACT A 114 mHIS.C 77 0.06 -0.12 52.11 0.23 -0.80 52.83 -1.47 1.84 51.97 -2.22 2.50 51.26 -1.27 0.35 51.72 -2.35 -0.44 52.47 3 0 36.57-999 ?-999 ?-999 ? CH3 ACT A 114 mSER.C 78 -0.80 2.36 52.99 -0.17 1.72 53.44 -0.33 4.74 52.43 -0.92 5.77 52.10 -0.96 3.75 53.41 -0.37 3.94 54.82 2 0 39.09-999 ?-999 ?-999 ? CH3 ACT A 114 mSER.C 79 0.87 4.41 51.94 1.23 3.55 52.29 1.34 4.78 49.55 1.65 5.48 48.59 1.57 5.26 50.98 3.07 5.25 51.29 2 0 36.79-999 ?-999 ?-999 ? CH3 ACT A 114 mGLU.C 80 0.77 3.58 49.42 0.48 3.18 50.29 1.91 2.84 47.34 1.97 3.16 46.15 0.59 2.92 48.11 -0.47 3.64 47.28 2 0 33.82-999 ?-999 ?-999 ? CH3 ACT A 114 mLYS^C 81 2.94 2.38 48.04 2.75 2.23 49.01 4.65 0.69 47.65 4.26 0.07 48.63 4.25 2.13 47.43 5.32 3.00 48.08 2 0 31.50-999 ?-999 ?-999 ? OXT ACT A 114 mILE^C 82 5.43 0.15 46.72 5.44 0.63 45.84 7.53 -0.56 47.58 8.24 0.24 46.99 6.21 -1.03 46.99 6.51 -1.84 45.71 3 0 29.05-999 ?-999 ?-999 ? OXT ACT A 114 mGLU^C 83 7.86 -1.09 48.75 7.25 -1.81 49.07 10.14 -1.65 49.35 9.90 -2.85 49.36 9.01 -0.64 49.50 8.64 -0.49 50.97 2 0 30.49-999 ?-999 ?-999 ? OXT ACT A 114 mMET^C 84 11.35 -1.14 49.22 11.38 -0.14 49.24 13.45 -1.71 50.26 13.84 -0.57 50.50 12.53 -1.98 49.08 13.26 -1.64 47.78 2 0 28.88-999 ?-999 ?-999 ? OXT ACT A 114 mARG^C 85 13.79 -2.76 51.00 13.39 -3.63 50.69 15.88 -3.50 51.94 15.80 -4.53 51.26 14.66 -2.63 52.16 13.92 -3.03 53.45 2 0 31.31-999 ?-999 ?-999 ? OXT ACT A 114 mLYS^C 86 17.01 -3.08 52.49 16.94 -2.21 52.98 18.61 -4.44 53.70 18.92 -3.71 54.63 18.23 -3.85 52.36 19.37 -2.96 51.84 2 0 31.08-999 ?-999 ?-999 ? OXT ACT A 114 mGLY.C 87 18.56 -5.77 53.79 18.17 -6.23 53.00 17.93 -7.05 55.82 17.58 -8.22 55.69 19.04 -6.47 54.97-999.99-999.99-999.99 1 0 33.10-999 ?-999 ?-999 ? OXT ACT A 114 mASN.C 88 17.38 -6.23 56.71 17.77 -5.31 56.72 15.08 -5.77 57.44 15.19 -4.55 57.35 16.30 -6.67 57.58 16.76 -6.73 59.04 2 0 35.59-999 ?-999 ?-999 ? OXT ACT A 114 mILE.C 89 13.91 -6.39 57.42 13.97 -7.39 57.51 12.47 -4.66 58.42 11.60 -3.79 58.35 12.65 -5.67 57.28 11.46 -6.64 57.24 3 0 35.72-999 ?-999 ?-999 ? OXT ACT A 114 mGLN.C 90 13.29 -4.78 59.46 13.95 -5.52 59.37 14.19 -2.71 60.46 15.08 -2.54 61.29 13.21 -3.88 60.60 13.48 -4.67 61.90 2 0 39.25-999 ?-999 ?-999 ? OXT ACT A 114 mGLY.C 91 14.00 -1.92 59.41 13.24 -2.19 58.82 14.22 0.15 58.07 13.10 -0.10 57.63 14.84 -0.76 59.13-999.99-999.99-999.99 1 0 38.49-999 ?-999 ?-999 ? OXT ACT A 114 mASN.C 92 14.93 1.20 57.66 15.83 1.28 58.09 14.45 1.61 55.24 15.33 0.82 54.89 14.40 2.14 56.67 15.15 3.46 56.74 2 0 37.20-999 ?-999 ?-999 ? OXT ACT A 114 mTHR.C 93 13.51 2.05 54.42 12.81 2.62 54.85 14.64 2.44 52.30 14.98 3.56 52.68 13.50 1.71 53.00 12.18 2.11 52.31 2 0 33.75-999 ?-999 ?-999 ? OXT ACT A 114 mILE.C 94 15.22 1.82 51.28 14.89 0.89 51.12 15.65 2.98 49.15 16.17 3.92 48.56 16.24 2.47 50.47 17.44 1.55 50.19 3 0 31.63-999 ?-999 ?-999 ? OXT ACT A 114 mHIS^C 95 14.57 2.35 48.71 14.33 1.53 49.21 12.34 2.54 47.73 11.97 1.56 48.37 13.81 2.86 47.56 14.32 2.24 46.25 3 0 29.45-999 ?-999 ?-999 ? OXT ACT A 114 mGLU^C 96 11.49 3.38 47.14 11.93 4.19 46.76 9.63 3.24 45.60 10.06 4.15 44.90 10.06 3.11 47.06 9.30 4.10 47.94 2 0 29.80-999 ?-999 ?-999 ? OXT ACT A 114 mPHE^C 97 8.79 2.31 45.14 8.48 1.66 45.83 6.86 2.36 43.60 6.12 1.77 44.38 8.37 2.28 43.74 8.83 0.98 43.08 3 0 27.15-999 ?-999 ?-999 ? OXT ACT A 114 mASP.C 98 6.42 3.08 42.59 7.10 3.68 42.16 4.96 3.32 40.68 5.99 3.39 40.00 5.03 2.98 42.16 4.09 3.87 43.03 2 0 27.47-999 ?-999 ?-999 ? CH3 ACT A 114 mASN.C 99 3.76 3.51 40.17 3.02 3.50 40.85 4.21 5.00 38.24 4.43 5.15 37.03 3.56 3.71 38.75 2.07 3.68 38.41 2 0 26.02-999 ?-999 ?-999 ? CH3 ACT A 114 mSER.C 100 4.53 5.91 39.16 4.27 5.65 40.09 6.72 7.05 38.75 7.39 7.98 38.31 5.19 7.16 38.82 4.84 8.26 39.84 2 0 27.66-999 ?-999 ?-999 ? CH3 ACT A 114 mTHR.C 101 7.26 5.93 39.20 6.62 5.27 39.58 9.12 5.61 37.66 8.64 4.73 36.96 8.70 5.72 39.13 9.13 4.41 39.82 2 0 25.79-999 ?-999 ?-999 ? C ACT A 114 mPRO~C 102 10.02 6.49 37.20 10.31 7.21 37.84 11.31 5.05 35.62 12.11 4.69 36.48 10.52 6.35 35.81 11.43 7.57 35.63 3 0 23.46-999 ?-999 ?-999 ? O ACT A 114 mLEU~C 103 11.09 4.36 34.51 10.40 4.75 33.91 13.33 3.39 34.18 14.15 2.53 34.53 11.83 3.12 34.24 11.36 2.48 32.94 3 0 19.79-999 ?-999 ?-999 ? O ACT A 114 mSER~C 104 13.70 4.59 33.74 12.94 5.19 33.46 15.70 4.86 35.07 16.83 4.39 35.24 15.10 4.97 33.67 15.25 6.40 33.15 2 0 20.21-999 ?-999 ?-999 ? O ACT A 114 mLYS~C 105 14.94 5.30 36.07 14.04 5.63 35.78 15.45 3.85 37.98 16.35 3.49 38.73 15.40 5.28 37.45 14.49 6.15 38.34 2 0 22.97-999 ?-999 ?-999 ? O ACT A 114 mLEU~C 106 14.47 3.04 37.59 13.79 3.46 37.00 15.65 0.89 37.49 16.30 0.13 38.21 14.44 1.65 38.03 13.16 0.97 37.52 3 0 20.98-999 ?-999 ?-999 ? OXT ACT A 114 mVAL~C 107 15.96 1.10 36.22 15.34 1.73 35.74 18.38 0.91 36.32 19.25 0.10 36.65 17.11 0.46 35.61 17.19 0.80 34.10 3 0 18.23-999 ?-999 ?-999 ? OXT ACT A 114 mGLU~C 108 18.48 2.21 36.58 17.70 2.75 36.27 19.86 2.15 38.65 20.98 1.78 39.00 19.64 2.77 37.26 19.47 4.29 37.38 2 0 21.20-999 ?-999 ?-999 ? OXT ACT A 114 mILE~C 109 18.79 2.04 39.43 17.95 2.41 39.04 19.35 -0.02 40.69 20.29 -0.41 41.37 18.87 1.44 40.76 17.51 1.49 41.47 3 0 22.89-999 ?-999 ?-999 ? OXT ACT A 114 mPHE~C 110 18.71 -0.83 39.85 18.00 -0.39 39.29 20.42 -2.48 39.15 21.13 -3.42 39.51 19.06 -2.25 39.80 17.96 -3.07 39.13 3 0 20.10-999 ?-999 ?-999 ? OXT ACT A 114 mLYS~C 111 20.80 -1.62 38.22 20.15 -0.88 38.03 23.21 -1.63 38.53 24.24 -2.29 38.42 22.08 -1.78 37.53 22.22 -0.75 36.40 2 0 19.00-999 ?-999 ?-999 ? OXT ACT A 114 mGLY~C 112 23.01 -0.77 39.53 22.08 -0.39 39.57 24.13 -1.33 41.71 25.06 -1.21 42.50 24.06 -0.44 40.48-999.99-999.99-999.99 1 0 22.63-999 ?-999 ?-999 ? OXT ACT A 114 mLEU~C 113 23.15 -2.21 41.89 22.46 -2.23 41.17 24.31 -4.04 43.02 24.77 -4.54 44.06 23.14 -3.07 43.07 21.83 -3.86 43.16 3 0 23.36-999 ?-999 ?-999 ? OXT ACT A 114 mALA.D 2 28.99 -29.15 -12.38 28.66 -29.59 -13.21 28.49 -28.67 -10.01 27.34 -28.23 -10.08 29.48 -28.50 -11.16 29.75 -27.03 -11.42 2 0 32.43-999 ?-999 ?-999 ? O ACT B 114 mLEU^D 3 28.95 -29.29 -8.93 29.92 -29.55 -8.98 28.48 -28.68 -6.61 29.59 -28.80 -6.09 28.08 -29.55 -7.80 28.16 -31.03 -7.44 3 0 29.13-999 ?-999 ?-999 ? O ACT B 114 mTHR^D 4 27.58 -27.80 -6.17 26.76 -27.73 -6.73 27.39 -27.80 -3.74 26.24 -28.20 -3.63 27.84 -27.02 -4.97 27.11 -25.65 -4.98 2 0 26.61-999 ?-999 ?-999 ? O ACT B 114 mVAL^D 5 28.33 -28.02 -2.83 29.21 -27.58 -3.03 27.87 -27.91 -0.47 28.81 -27.58 0.26 28.08 -28.84 -1.66 29.24 -29.83 -1.42 3 0 23.10-999 ?-999 ?-999 ? O ACT B 114 mLYS.D 6 26.62 -27.48 -0.31 25.98 -27.86 -0.96 25.55 -27.20 1.92 25.75 -26.80 3.07 26.24 -26.52 0.74 25.31 -25.45 0.15 2 0 21.46-999 ?-999 ?-999 ? O ACT B 114 mASP~D 7 24.73 -28.21 1.66 24.65 -28.48 0.70 24.64 -30.20 3.12 25.30 -30.84 2.31 24.02 -28.85 2.76 22.51 -28.97 2.48 2 0 19.87-999 ?-999 ?-999 ? O ACT B 114 mVAL~D 8 24.42 -30.61 4.36 23.72 -30.09 4.86 24.76 -33.05 4.27 25.59 -33.94 4.12 25.15 -31.74 4.92 24.94 -31.79 6.45 3 0 17.35-999 ?-999 ?-999 ? O ACT B 114 mASN~D 9 23.51 -33.18 3.87 22.92 -32.39 4.02 23.75 -34.63 1.89 24.10 -35.76 1.54 23.06 -34.42 3.24 21.54 -34.45 3.12 2 0 19.87-999 ?-999 ?-999 ? CH3 ACT B 114 mILE~D 10 23.98 -33.56 1.15 23.65 -32.70 1.53 26.11 -34.08 0.13 26.70 -34.88 -0.61 24.66 -33.70 -0.13 24.60 -32.41 -0.97 3 0 22.44-999 ?-999 ?-999 ? O ACT B 114 mLEU~D 11 26.68 -33.49 1.17 26.09 -32.85 1.66 28.20 -35.26 1.94 29.15 -35.92 1.51 28.05 -33.79 1.56 28.48 -32.87 2.70 3 0 20.04-999 ?-999 ?-999 ? O ACT B 114 mSER~D 12 27.26 -35.78 2.73 26.57 -35.13 3.03 27.21 -38.11 1.90 27.89 -39.13 1.83 27.28 -37.20 3.12 26.11 -37.53 4.05 2 0 19.21-999 ?-999 ?-999 ? CH3 ACT B 114 mGLN~D 13 26.37 -37.75 0.94 25.86 -36.91 1.12 27.56 -38.54 -1.03 28.00 -39.56 -1.56 26.23 -38.54 -0.27 25.11 -37.98 -1.15 2 0 22.94-999 ?-999 ?-999 ? CH3 ACT B 114 mTYR~D 14 28.20 -37.38 -1.09 27.75 -36.62 -0.62 30.51 -38.17 -1.15 31.18 -38.95 -1.82 29.46 -37.28 -1.79 29.96 -35.83 -1.80 3 0 23.79-999 ?-999 ?-999 ? CH3 ACT B 114 mILE~D 15 30.65 -38.06 0.17 30.03 -37.39 0.59 31.32 -40.35 0.79 32.24 -41.15 0.67 31.61 -38.86 0.93 31.60 -38.43 2.45 3 0 21.47-999 ?-999 ?-999 ? CH3 ACT B 114 mSER~D 16 30.04 -40.72 0.80 29.38 -39.97 0.92 30.12 -42.66 -0.70 30.58 -43.80 -0.80 29.66 -42.12 0.65 28.14 -42.30 0.79 2 0 22.81-999 ?-999 ?-999 ? CH3 ACT B 114 mGLY~D 17 30.00 -41.83 -1.74 29.59 -40.95 -1.52 31.93 -42.41 -3.11 32.43 -43.35 -3.72 30.43 -42.22 -3.08-999.99-999.99-999.99 1 0 26.29-999 ?-999 ?-999 ? CH3 ACT B 114 mVAL~D 18 32.64 -41.53 -2.43 32.09 -40.83 -1.97 34.55 -42.87 -1.66 35.49 -43.52 -2.10 34.10 -41.59 -2.37 34.67 -40.35 -1.63 3 0 25.67-999 ?-999 ?-999 ? CH3 ACT B 114 mMET~D 19 33.87 -43.24 -0.58 33.09 -42.65 -0.36 33.91 -45.71 -0.54 34.64 -46.70 -0.44 34.27 -44.41 0.19 33.62 -44.37 1.58 2 0 24.48-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~D 20 32.79 -45.71 -1.25 32.28 -44.85 -1.21 33.37 -47.16 -3.14 33.77 -48.30 -3.37 32.39 -46.88 -2.01 30.98 -46.70 -2.58 2 0 27.38-999 ?-999 ?-999 ? CH3 ACT B 114 mARG~D 21 33.76 -46.10 -3.85 33.29 -45.25 -3.61 36.07 -46.73 -4.30 36.71 -47.61 -4.87 34.77 -46.21 -4.89 35.00 -44.85 -5.54 2 0 29.84-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~D 22 36.47 -46.19 -3.15 35.84 -45.53 -2.75 37.73 -48.03 -2.12 38.72 -48.75 -2.25 37.75 -46.56 -2.56 38.08 -45.65 -1.39 2 0 28.56-999 ?-999 ?-999 ? CH3 ACT B 114 mASP~D 23 36.59 -48.46 -1.60 35.86 -47.78 -1.56 36.61 -50.79 -2.29 37.23 -51.85 -2.16 36.44 -49.83 -1.12 35.06 -50.03 -0.50 2 0 28.80-999 ?-999 ?-999 ? CH3 ACT B 114 mHIS~D 24 36.07 -50.40 -3.44 35.71 -49.47 -3.43 37.27 -51.18 -5.50 37.70 -52.18 -6.07 36.03 -51.28 -4.60 34.76 -51.01 -5.42 3 0 32.34-999 ?-999 ?-999 ? CH3 ACT B 114 mHIS~D 25 37.86 -49.99 -5.59 37.53 -49.31 -4.94 40.19 -49.14 -6.01 41.24 -49.23 -6.64 38.91 -49.74 -6.59 38.40 -48.79 -7.67 3 0 33.76-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~D 26 40.10 -48.49 -4.85 39.21 -48.55 -4.40 41.34 -47.88 -2.81 41.19 -46.88 -2.10 41.25 -47.77 -4.32 41.17 -46.30 -4.73 2 0 31.63-999 ?-999 ?-999 ? CH3 ACT B 114 mGLY.D 27 41.58 -49.09 -2.32 41.73 -49.80 -3.00 42.79 -48.66 -0.21 42.85 -48.57 1.01 41.60 -49.32 -0.88-999.99-999.99-999.99 1 0 29.83-999 ?-999 ?-999 ? CH3 ACT B 114 mASN.D 28 43.74 -48.20 -1.03 43.54 -48.33 -2.00 44.70 -46.18 0.09 45.58 -45.64 0.75 44.95 -47.56 -0.53 45.98 -47.43 -1.67 2 0 30.09-999 ?-999 ?-999 ? CH3 ACT B 114 mVAL~D 29 43.52 -45.62 -0.13 42.87 -46.19 -0.64 41.88 -44.23 1.11 41.38 -43.16 1.48 43.22 -44.27 0.36 43.19 -43.22 -0.79 3 0 27.12-999 ?-999 ?-999 ? CH3 ACT B 114 mGLU~D 30 41.29 -45.39 1.32 41.81 -46.18 0.98 40.02 -44.84 3.36 39.09 -44.13 3.75 39.99 -45.49 1.99 39.61 -46.97 2.12 2 0 25.03-999 ?-999 ?-999 ? CH3 ACT B 114 mGLU~D 31 41.09 -45.09 4.11 41.79 -45.64 3.66 41.46 -43.08 5.54 40.80 -42.34 6.28 41.19 -44.59 5.48 42.29 -45.34 6.23 2 0 22.45-999 ?-999 ?-999 ? CH3 ACT B 114 mILE~D 32 42.45 -42.63 4.78 42.86 -43.31 4.17 41.75 -40.33 4.34 41.67 -39.18 4.74 42.87 -41.24 4.85 44.16 -40.97 4.04 3 0 22.32-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~D 33 40.90 -40.85 3.46 41.05 -41.82 3.24 38.92 -39.47 3.97 38.45 -38.33 3.88 39.84 -40.03 2.88 39.02 -40.85 1.90 2 0 22.01-999 ?-999 ?-999 ? CH3 ACT B 114 mLEU~D 34 38.65 -40.26 5.00 39.09 -41.16 4.96 38.44 -38.67 6.87 37.78 -37.70 7.26 37.78 -39.79 6.08 37.42 -40.94 7.03 3 0 18.37-999 ?-999 ?-999 ? CH3 ACT B 114 mALA~D 35 39.73 -38.80 7.15 40.16 -39.63 6.82 40.53 -36.48 7.04 40.41 -35.37 7.55 40.40 -37.75 7.89 41.76 -38.21 8.38 2 0 17.44-999 ?-999 ?-999 ? O ACT B 114 mLEU~D 36 40.78 -36.65 5.74 40.91 -37.61 5.47 39.51 -34.79 4.77 39.48 -33.56 4.73 40.85 -35.53 4.80 41.19 -36.01 3.38 3 0 19.45-999 ?-999 ?-999 ? O ACT B 114 mALA~D 37 38.42 -35.54 4.80 38.59 -36.52 4.77 36.98 -34.02 6.08 36.57 -32.87 5.96 37.09 -34.95 4.87 36.03 -36.05 4.94 2 0 17.71-999 ?-999 ?-999 ? O ACT B 114 mGLY~D 38 37.35 -34.52 7.26 37.65 -35.47 7.23 38.24 -32.50 8.38 37.86 -31.39 8.70 37.31 -33.70 8.47-999.99-999.99-999.99 1 0 14.27-999 ?-999 ?-999 ? O ACT B 114 mALA~D 39 39.48 -32.73 7.94 39.67 -33.67 7.67 40.04 -30.56 6.88 40.26 -29.37 7.12 40.46 -31.65 7.87 41.82 -32.19 7.53 2 0 16.11-999 ?-999 ?-999 ? O ACT B 114 mILE~D 40 39.44 -30.95 5.76 39.36 -31.95 5.66 37.83 -29.16 5.38 37.80 -27.94 5.24 38.97 -29.99 4.77 38.48 -30.68 3.48 3 0 18.08-999 ?-999 ?-999 ? O ACT B 114 mLEU~D 41 36.90 -29.82 6.05 37.03 -30.81 6.08 36.29 -28.19 7.77 35.77 -27.09 7.96 35.79 -29.10 6.66 34.76 -30.09 7.20 3 0 15.25-999 ?-999 ?-999 ? O ACT B 114 mTRP~D 42 37.33 -28.63 8.49 37.65 -29.54 8.21 38.44 -26.50 9.11 38.07 -25.45 9.65 37.92 -27.85 9.58 39.08 -28.65 10.21 3 0 13.65-999 ?-999 ?-999 ? O ACT B 114 mARG~D 43 39.28 -26.52 8.09 39.32 -27.39 7.59 39.50 -24.46 6.64 40.02 -23.37 6.39 40.07 -25.34 7.76 41.50 -25.76 7.43 2 0 16.93-999 ?-999 ?-999 ? O ACT B 114 mLYS~D 44 38.44 -24.90 5.98 38.07 -25.77 6.31 37.34 -22.79 5.32 36.80 -22.68 6.41 37.88 -24.13 4.86 36.75 -24.89 4.19 2 0 18.81-999 ?-999 ?-999 ? O ACT B 114 mASP.D 45 37.45 -21.77 4.48 38.00 -21.95 3.66 35.32 -20.63 4.40 34.80 -21.74 4.32 36.80 -20.51 4.78 37.49 -19.34 4.07 2 0 20.14-999 ?-999 ?-999 ? O ACT B 114 mASP.D 46 34.64 -19.51 4.17 35.21 -18.69 4.15 32.75 -19.83 2.55 31.56 -19.98 2.28 33.19 -19.52 3.98 32.58 -18.19 4.42 2 0 20.68-999 ?-999 ?-999 ? O ACT B 114 mTHR.D 47 33.71 -19.91 1.63 34.62 -19.68 1.96 32.84 -21.71 0.20 33.39 -22.62 0.80 33.41 -20.30 0.25 34.68 -20.28 -0.60 2 0 23.52-999 ?-999 ?-999 ? O ACT B 114 mASN.D 48 31.74 -21.90 -0.53 31.39 -21.08 -0.97 32.06 -24.23 -1.32 32.74 -23.89 -2.28 31.13 -23.23 -0.64 29.83 -23.15 -1.44 2 0 23.09-999 ?-999 ?-999 ? O ACT B 114 mILE^D 49 32.07 -25.45 -0.82 31.56 -25.57 0.04 32.18 -26.76 -2.86 30.97 -26.66 -3.03 32.79 -26.53 -1.49 32.74 -27.83 -0.67 3 0 23.08-999 ?-999 ?-999 ? O ACT B 114 mLYS^D 50 33.01 -27.04 -3.86 33.98 -26.98 -3.62 33.19 -28.68 -5.67 34.38 -28.87 -5.49 32.52 -27.41 -5.18 32.78 -26.30 -6.19 2 0 26.56-999 ?-999 ?-999 ? O ACT B 114 mVAL^D 51 32.42 -29.54 -6.32 31.45 -29.30 -6.35 32.80 -30.59 -8.42 31.68 -30.68 -8.91 32.99 -30.74 -6.93 32.26 -32.02 -6.48 3 0 28.10-999 ?-999 ?-999 ? O ACT B 114 mMET^D 52 33.89 -30.34 -9.14 34.72 -30.21 -8.59 33.99 -31.67 -11.20 35.00 -32.34 -10.99 33.85 -30.28 -10.60 34.97 -29.37 -11.13 2 0 31.83-999 ?-999 ?-999 ? O ACT B 114 mALA^D 53 32.98 -32.11 -11.94 32.20 -31.48 -11.99 33.35 -33.22 -14.07 32.76 -32.38 -14.75 33.03 -33.41 -12.60 31.71 -34.14 -12.43 2 0 33.85-999 ?-999 ?-999 ? O ACT B 114 mHIS.D 54 34.29 -34.02 -14.58 34.63 -34.71 -13.94 34.47 -35.11 -16.79 35.39 -35.78 -17.26 34.77 -33.87 -15.95 36.29 -33.64 -15.97 3 0 37.35-999 ?-999 ?-999 ? O ACT B 114 mGLY.D 55 33.19 -35.42 -16.97 32.54 -34.87 -16.43 32.37 -37.77 -17.22 31.45 -38.45 -17.69 32.78 -36.47 -17.88-999.99-999.99-999.99 1 0 39.42-999 ?-999 ?-999 ? O ACT B 114 mALA.D 56 33.05 -38.13 -16.13 33.77 -37.49 -15.87 32.62 -39.11 -13.92 33.14 -38.12 -13.40 32.75 -39.37 -15.41 33.84 -40.40 -15.67 2 0 37.52-999 ?-999 ?-999 ? O ACT B 114 mASP.D 57 31.92 -39.99 -13.23 31.51 -40.73 -13.78 33.13 -40.05 -11.10 33.28 -39.70 -9.93 31.77 -39.88 -11.79 30.78 -40.92 -11.26 2 0 34.09-999 ?-999 ?-999 ? CH3 ACT B 114 mTHR.D 58 34.12 -40.56 -11.82 33.88 -40.81 -12.76 36.46 -39.75 -11.77 37.64 -39.83 -11.44 35.44 -40.74 -11.22 35.96 -42.17 -11.40 2 0 34.04-999 ?-999 ?-999 ? O ACT B 114 mLYS.D 59 36.01 -38.81 -12.60 35.08 -38.97 -12.93 36.37 -36.42 -12.21 36.07 -35.39 -12.81 36.83 -37.67 -12.97 36.82 -37.43 -14.49 2 0 35.19-999 ?-999 ?-999 ? O ACT B 114 mASN^D 60 36.31 -36.53 -10.88 36.54 -37.45 -10.54 37.17 -34.69 -9.44 38.14 -35.34 -9.04 35.96 -35.41 -10.01 35.15 -35.89 -8.80 2 0 31.79-999 ?-999 ?-999 ? O ACT B 114 mVAL^D 61 37.10 -33.36 -9.39 36.38 -32.97 -9.95 37.23 -31.79 -7.52 36.33 -31.02 -7.85 38.02 -32.57 -8.57 38.78 -31.53 -9.39 3 0 30.48-999 ?-999 ?-999 ? O ACT B 114 mLEU^D 62 37.59 -31.96 -6.25 38.32 -32.62 -6.10 37.73 -29.93 -4.91 38.94 -29.97 -4.66 36.94 -31.20 -5.18 36.82 -32.04 -3.91 3 0 26.89-999 ?-999 ?-999 ? O ACT B 114 mTRP^D 63 37.06 -28.79 -4.98 36.09 -28.90 -5.21 37.23 -26.89 -3.44 36.04 -26.88 -3.12 37.69 -27.51 -4.75 37.38 -26.56 -5.90 3 0 26.86-999 ?-999 ?-999 ? O ACT B 114 mVAL^D 64 38.19 -26.36 -2.70 39.12 -26.50 -3.06 38.88 -24.49 -1.36 39.97 -24.55 -1.91 37.89 -25.65 -1.48 37.96 -26.60 -0.26 3 0 24.13-999 ?-999 ?-999 ? O ACT B 114 mTHR^D 65 38.48 -23.41 -0.69 37.52 -23.42 -0.43 39.77 -22.35 1.10 38.89 -22.38 1.96 39.41 -22.33 -0.39 38.81 -20.97 -0.76 2 0 24.54-999 ?-999 ?-999 ? O ACT B 114 mILE^D 66 41.06 -22.39 1.38 41.65 -22.45 0.58 42.53 -21.18 2.91 43.60 -21.15 2.29 41.56 -22.35 2.75 42.28 -23.67 3.12 3 0 22.72-999 ?-999 ?-999 ? O ACT B 114 mASN.D 67 42.15 -20.21 3.73 41.24 -20.33 4.12 43.44 -18.37 2.74 44.62 -18.16 2.51 43.01 -19.07 4.03 44.25 -19.53 4.79 2 0 23.87-999 ?-999 ?-999 ? O ACT B 114 mGLY.D 68 42.46 -18.03 1.90 41.55 -18.36 2.17 43.22 -18.06 -0.49 43.14 -17.60 -1.63 42.72 -17.25 0.70-999.99-999.99-999.99 1 0 27.09-999 ?-999 ?-999 ? O ACT B 114 mGLU^D 69 43.73 -19.26 -0.23 43.71 -19.52 0.74 43.26 -21.14 -1.74 42.44 -21.60 -0.94 44.28 -20.10 -1.29 45.54 -20.82 -0.81 2 0 28.07-999 ?-999 ?-999 ? O ACT B 114 mARG^D 70 43.32 -21.51 -3.01 44.05 -21.08 -3.54 43.09 -23.83 -3.76 44.18 -23.90 -4.33 42.39 -22.48 -3.56 41.82 -21.95 -4.89 2 0 28.34-999 ?-999 ?-999 ? O ACT B 114 mTYR^D 71 42.47 -24.90 -3.26 41.58 -24.71 -2.86 42.16 -27.21 -4.03 40.95 -27.23 -3.80 43.07 -26.23 -3.32 43.37 -26.75 -1.91 3 0 27.52-999 ?-999 ?-999 ? O ACT B 114 mALA^D 72 42.76 -28.05 -4.87 43.74 -27.89 -4.96 42.47 -30.47 -5.07 43.66 -30.75 -4.93 42.05 -29.10 -5.59 42.34 -29.00 -7.10 2 0 28.84-999 ?-999 ?-999 ? O ACT B 114 mPHE^D 73 41.50 -31.33 -4.80 40.58 -30.96 -4.97 41.24 -33.66 -5.32 40.13 -33.51 -5.82 41.76 -32.67 -4.30 41.08 -32.88 -2.93 3 0 27.53-999 ?-999 ?-999 ? O ACT B 114 mSER^D 74 42.05 -34.66 -5.65 42.93 -34.65 -5.18 42.42 -36.98 -6.38 43.40 -36.99 -5.62 41.64 -35.69 -6.61 41.89 -35.20 -8.04 2 0 29.97-999 ?-999 ?-999 ? O ACT B 114 mTYR^D 75 41.99 -38.05 -7.04 41.16 -37.89 -7.57 43.44 -39.53 -8.27 42.90 -39.35 -9.36 42.68 -39.32 -6.97 41.70 -40.47 -6.76 3 0 31.44-999 ?-999 ?-999 ? O ACT B 114 mASN^D 76 44.70 -39.90 -8.13 45.03 -39.90 -7.19 45.58 -41.77 -9.33 46.17 -42.38 -8.46 45.52 -40.25 -9.29 46.91 -39.65 -9.13 2 0 34.83-999 ?-999 ?-999 ? O ACT B 114 mHIS.D 77 44.94 -42.37 -10.33 44.59 -41.76 -11.04 46.06 -44.55 -10.81 46.12 -45.78 -10.81 44.79 -43.83 -10.36 43.61 -44.24 -11.26 3 0 36.59-999 ?-999 ?-999 ? O ACT B 114 mSER.D 78 47.08 -43.80 -11.19 46.88 -42.82 -11.27 49.23 -44.53 -10.22 49.72 -45.61 -9.92 48.38 -44.40 -11.47 49.14 -43.59 -12.51 2 0 39.17-999 ?-999 ?-999 ? O ACT B 114 mSER.D 79 49.41 -43.44 -9.50 48.96 -42.62 -9.85 49.43 -44.04 -7.14 49.99 -44.42 -6.11 50.22 -43.45 -8.29 50.65 -42.04 -7.93 2 0 37.14-999 ?-999 ?-999 ? O ACT B 114 mGLU.D 80 48.12 -44.11 -7.32 47.82 -43.86 -8.24 47.33 -43.59 -5.04 47.38 -44.06 -3.91 47.20 -44.50 -6.27 47.42 -45.97 -5.88 2 0 34.40-999 ?-999 ?-999 ? CH3 ACT B 114 mLYS^D 81 47.38 -42.28 -5.29 47.37 -42.05 -6.26 46.35 -40.25 -4.42 45.96 -39.97 -5.55 47.44 -41.29 -4.22 48.78 -40.56 -4.22 2 0 31.77-999 ?-999 ?-999 ? O ACT B 114 mILE^D 82 45.86 -39.67 -3.32 46.09 -40.13 -2.46 45.99 -37.27 -3.54 46.84 -37.06 -2.69 45.06 -38.46 -3.41 44.17 -38.28 -2.15 3 0 29.11-999 ?-999 ?-999 ? O ACT B 114 mGLU^D 83 45.83 -36.50 -4.60 45.11 -36.80 -5.23 45.98 -34.05 -4.29 44.80 -33.80 -4.54 46.65 -35.32 -4.80 47.00 -35.14 -6.28 2 0 30.43-999 ?-999 ?-999 ? O ACT B 114 mMET^D 84 46.76 -33.25 -3.57 47.65 -33.65 -3.34 47.17 -30.91 -3.92 48.37 -30.79 -3.71 46.34 -31.93 -3.15 46.55 -31.78 -1.64 2 0 28.56-999 ?-999 ?-999 ? O ACT B 114 mARG^D 85 46.52 -30.20 -4.84 45.55 -30.41 -4.90 46.77 -27.81 -5.24 45.60 -27.58 -4.93 47.20 -29.21 -5.66 46.87 -29.45 -7.14 2 0 31.18-999 ?-999 ?-999 ? O ACT B 114 mLYS^D 86 47.73 -26.88 -5.21 48.64 -27.21 -5.45 47.39 -24.62 -6.09 48.05 -24.90 -7.08 47.42 -25.50 -4.85 48.44 -24.95 -3.85 2 0 31.04-999 ?-999 ?-999 ? O ACT B 114 mGLY.D 87 46.60 -23.55 -6.01 46.10 -23.46 -5.15 45.31 -22.86 -8.00 44.87 -24.00 -8.16 46.50 -22.60 -7.10-999.99-999.99-999.99 1 0 33.11-999 ?-999 ?-999 ? O ACT B 114 mASN.D 88 44.78 -21.79 -8.58 45.20 -20.93 -8.30 43.97 -21.02 -10.76 44.23 -19.83 -10.62 43.68 -21.89 -9.53 42.37 -21.45 -8.89 2 0 34.27-999 ?-999 ?-999 ? O ACT B 114 mGLN.D 90 46.02 -23.14 -12.71 45.82 -22.22 -13.02 47.76 -24.19 -11.35 48.05 -23.36 -10.50 47.35 -23.75 -12.76 48.38 -22.76 -13.32 2 0 38.16-999 ?-999 ?-999 ? O ACT B 114 mGLY.D 91 47.77 -25.50 -11.13 47.61 -26.07 -11.94 48.96 -27.22 -9.78 48.81 -28.17 -10.55 48.01 -26.03 -9.80-999.99-999.99-999.99 1 0 35.48-999 ?-999 ?-999 ? O ACT B 114 mASN^D 92 49.94 -27.16 -8.88 49.93 -26.33 -8.32 50.84 -28.91 -7.38 50.51 -28.27 -6.37 50.93 -28.22 -8.74 52.33 -27.67 -8.97 2 0 35.82-999 ?-999 ?-999 ? O ACT B 114 mTHR^D 93 51.14 -30.20 -7.35 51.52 -30.55 -8.21 51.81 -30.56 -5.01 53.04 -30.55 -5.11 50.94 -31.03 -6.15 51.27 -32.51 -6.43 2 0 33.60-999 ?-999 ?-999 ? O ACT B 114 mILE^D 94 51.18 -30.17 -3.91 50.18 -30.18 -3.98 51.95 -30.94 -1.70 52.88 -31.03 -0.90 51.91 -29.78 -2.71 51.29 -28.53 -2.07 3 0 31.51-999 ?-999 ?-999 ? O ACT B 114 mHIS^D 95 50.94 -31.81 -1.76 50.22 -31.56 -2.41 50.21 -34.17 -1.62 49.30 -33.97 -2.43 50.90 -33.01 -0.93 50.19 -32.73 0.40 3 0 29.56-999 ?-999 ?-999 ? O ACT B 114 mGLU^D 96 50.63 -35.38 -1.30 51.44 -35.39 -0.71 49.63 -37.42 -0.53 50.44 -37.52 0.38 49.95 -36.59 -1.77 50.83 -37.37 -2.75 2 0 30.05-999 ?-999 ?-999 ? O ACT B 114 mPHE^D 97 48.45 -38.02 -0.52 47.94 -37.95 -1.38 47.55 -40.14 0.33 47.05 -40.42 -0.76 47.96 -38.71 0.66 46.74 -37.98 1.23 3 0 27.50-999 ?-999 ?-999 ? O ACT B 114 mASP.D 98 47.76 -41.04 1.28 48.38 -40.74 2.01 47.09 -42.92 2.65 47.29 -42.19 3.62 47.14 -42.35 1.24 47.84 -43.29 0.25 2 0 27.84-999 ?-999 ?-999 ? CH3 ACT B 114 mASN.D 99 46.80 -44.21 2.77 46.77 -44.72 1.91 47.82 -44.85 4.93 47.74 -45.00 6.15 46.56 -44.78 4.09 45.94 -46.18 3.96 2 0 26.44-999 ?-999 ?-999 ? CH3 ACT B 114 mSER.D 100 48.98 -44.72 4.30 48.91 -44.61 3.30 50.54 -43.40 5.65 51.42 -43.29 6.51 50.23 -44.76 5.03 51.38 -45.21 4.13 2 0 28.24-999 ?-999 ?-999 ? CH3 ACT B 114 mTHR.D 101 49.82 -42.37 5.22 49.16 -42.59 4.51 49.61 -40.96 7.25 48.43 -41.06 7.57 50.00 -41.02 5.77 49.16 -39.97 5.02 2 0 26.20-999 ?-999 ?-999 ? O ACT B 114 mPRO~D 102 50.58 -40.75 8.15 51.51 -40.70 7.78 49.22 -39.50 9.79 49.37 -38.42 9.22 50.24 -40.62 9.56 51.58 -40.26 10.22 3 0 24.17-999 ?-999 ?-999 ? C ACT B 114 mLEU~D 103 48.22 -39.76 10.62 48.21 -40.69 10.98 47.87 -37.52 11.55 47.44 -36.40 11.29 47.22 -38.76 10.94 46.20 -39.32 11.93 3 0 20.44-999 ?-999 ?-999 ? O ACT B 114 mSER~D 104 48.90 -37.72 12.37 49.16 -38.68 12.49 50.19 -35.69 11.96 50.22 -34.47 12.12 49.58 -36.61 13.02 50.66 -37.12 13.98 2 0 20.66-999 ?-999 ?-999 ? OXT ACT B 114 mLYS~D 105 50.66 -36.27 10.87 50.58 -37.27 10.86 50.17 -34.71 9.00 50.40 -33.58 8.57 51.24 -35.47 9.79 52.06 -36.33 8.83 2 0 23.36-999 ?-999 ?-999 ? O ACT B 114 mLEU~D 106 49.02 -35.34 8.81 48.98 -36.27 9.17 47.43 -33.47 8.91 47.17 -32.41 8.35 47.91 -34.69 8.12 46.74 -35.65 7.92 3 0 21.41-999 ?-999 ?-999 ? O ACT B 114 mVAL~D 107 47.29 -33.64 10.22 47.49 -34.56 10.55 47.91 -31.42 11.02 47.56 -30.25 10.96 46.89 -32.54 11.07 46.74 -32.97 12.54 3 0 18.60-999 ?-999 ?-999 ? O ACT B 114 mGLU~D 108 49.19 -31.80 11.05 49.33 -32.78 11.11 50.15 -29.97 9.73 50.29 -28.75 9.77 50.26 -30.81 11.01 51.63 -31.50 11.08 2 0 21.47-999 ?-999 ?-999 ? O ACT B 114 mILE~D 109 49.90 -30.63 8.61 49.79 -31.62 8.73 48.63 -28.95 7.33 48.81 -27.78 6.98 49.78 -29.95 7.32 49.56 -30.96 6.18 3 0 23.08-999 ?-999 ?-999 ? O ACT B 114 mPHE~D 110 47.46 -29.41 7.74 47.47 -30.35 8.07 46.28 -27.47 8.77 45.66 -26.42 8.59 46.26 -28.57 7.71 45.00 -29.42 7.81 3 0 20.22-999 ?-999 ?-999 ? O ACT B 114 mLYS~D 111 47.00 -27.68 9.86 47.48 -28.56 9.88 47.76 -25.46 10.36 47.38 -24.33 10.63 47.05 -26.68 10.91 47.79 -27.22 12.14 2 0 19.23-999 ?-999 ?-999 ? O ACT B 114 mGLY~D 112 48.78 -25.71 9.54 48.90 -26.67 9.31 49.20 -23.98 7.75 49.85 -23.04 7.30 49.64 -24.65 9.04-999.99-999.99-999.99 1 0 22.83-999 ?-999 ?-999 ? O ACT B 114 mLEU.D 113 48.12 -24.44 7.13 47.70 -25.25 7.55 47.15 -22.37 6.28 47.20 -21.46 5.45 47.62 -23.77 5.93 46.47 -24.53 5.29 3 0 23.41-999 ?-999 ?-999 ? O ACT B 114