HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 17-SEP-07 2RAQ COMPND CONSERVED PROTEIN MTH889; COMPND 3 CHAIN: A, B, C, D, E, F, G; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS; SOURCE 3 ORGANISM_TAXID: 187420; SOURCE 4 STRAIN: DELTA H; SOURCE 5 GENE: MTH889; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) GOLD MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: BL21; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR F.FOROUHAR,M.SU,X.XU,J.SEETHARAMAN,L.MAO,R.XIAO,L-C.MA,K.CONOVER, AUTHOR 2 M.C.BARAN,T.B.ACTON,G.T.MONTELIONE,C.H.ARROWSMITH,J.F.HUNT,L.TONG, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 42 8 HET MSE A 88 8 HET MSE B 42 8 HET MSE B 88 8 HET MSE C 42 8 HET MSE C 88 8 HET MSE D 42 8 HET MSE D 88 8 HET MSE E 42 8 HET MSE E 88 8 HET MSE F 42 8 HET MSE F 88 8 HET MSE G 42 8 HET MSE G 88 8 HET CA A 98 1 HET CA B 98 1 HET CA B 99 1 HET CA A 99 1 HET CA E 98 1 HET CA E 99 1 HET CA F 98 1 HET CA A 100 1 HET CA B 100 1 HET CA C 98 1 HET CA D 98 1 HET CA E 100 1 HET CA G 98 1 HET CA A 101 1 SITE 1 AC1 4 GLU A 43 ASP A 45 ASP D 12 SER D 78 SITE 1 AC2 4 ASP B 12 SER B 78 GLU C 43 ASP C 45 SITE 1 AC3 4 GLU B 43 ASP B 45 ASP C 12 SER C 78 SITE 1 AC4 4 ASP A 12 SER A 78 GLU D 43 ASP D 45 SITE 1 AC5 4 ASP E 12 SER E 78 GLU G 43 ASP G 45 SITE 1 AC6 4 GLU E 43 ASP E 45 ASP G 12 SER G 78 SITE 1 AC7 4 ASP F 12 GLU F 43 ASP F 45 SER F 78 SITE 1 AC8 2 GLU A 91 THR B 93 SITE 1 AC9 2 GLU B 91 THR C 93 SITE 1 BC1 2 GLU C 91 THR D 93 SITE 1 BC2 2 GLU D 91 THR E 93 SITE 1 BC3 3 GLU E 91 HOH E 111 THR F 93 SITE 1 BC4 2 GLU F 91 THR G 93 SITE 1 BC5 2 THR A 93 GLU G 91 mALA.A 3 -2.65 61.21 3.38 -3.19 60.85 2.61 -2.47 62.97 5.29 -3.10 63.87 4.69 -1.85 61.74 4.53 -0.38 62.01 4.10 2 0 21.09-999 ?-999 ?-999 ? CA CA A 100 mLYS.A 4 -2.27 63.01 6.61 -1.65 62.31 6.95 -2.13 64.23 8.79 -1.26 63.42 9.18 -2.91 64.00 7.45 -4.37 63.58 7.67 2 0 20.59-999 ?-999 ?-999 ? CA CA A 100 mGLY.A 5 -2.43 65.34 9.49 -3.28 65.79 9.21 -0.13 66.01 10.07 0.11 66.48 8.95 -1.57 65.83 10.57-999.99-999.99-999.99 1 0 19.09-999 ?-999 ?-999 ? CA CA A 100 mLEU^A 6 0.84 65.60 10.87 0.56 65.09 11.68 2.76 64.88 9.58 2.68 63.69 9.82 2.20 65.89 10.54 3.08 65.91 11.78 3 0 16.19-999 ?-999 ?-999 ? CA CA A 100 mILE^A 7 3.36 65.38 8.51 3.33 66.38 8.47 5.54 64.74 7.58 6.28 63.81 7.20 4.01 64.57 7.50 3.45 64.94 6.14 3 0 15.15-999 ?-999 ?-999 ? CA CA A 100 mARG^A 8 6.01 65.87 8.13 5.30 66.54 8.36 7.68 66.84 9.67 6.94 67.77 10.00 7.45 66.09 8.36 8.05 66.84 7.17 2 0 12.13-999 ?-999 ?-999 ? CA CA A 100 mILE^A 9 8.71 66.41 10.40 9.17 65.61 10.01 10.65 67.10 11.65 11.33 66.10 11.37 9.13 67.04 11.64 8.70 66.20 12.87 3 0 11.94-999 ?-999 ?-999 ? CA CA A 100 mVAL^A 10 11.19 68.26 12.01 10.51 68.95 12.23 13.03 68.99 13.44 12.68 70.13 13.80 12.65 68.46 12.07 13.16 69.52 11.02 3 0 10.26-999 ?-999 ?-999 ? CA CA A 100 mLEU^A 11 13.74 68.18 14.21 13.96 67.29 13.82 15.65 68.53 15.79 16.30 67.64 15.25 14.14 68.64 15.53 13.32 67.93 16.59 3 0 8.16-999 ?-999 ?-999 ? CA CA A 99 mASP^A 12 16.21 69.47 16.57 15.60 70.21 16.86 17.77 68.78 18.33 17.16 69.24 19.28 17.62 69.38 16.95 18.44 70.69 16.70 2 0 -5.97-999 ?-999 ?-999 ? CA CA A 99s mILE^A 13 18.55 67.71 18.43 18.99 67.40 17.58 20.17 66.84 20.13 21.06 66.77 19.28 18.72 67.07 19.72 17.90 65.78 19.80 3 0 8.03-999 ?-999 ?-999 ? CA CA A 99 mLEU^A 14 20.39 66.74 21.44 19.58 66.95 21.99 21.65 64.95 22.53 20.62 64.43 22.94 21.66 66.39 22.03 21.89 67.28 23.23 3 0 9.91-999 ?-999 ?-999 ? CA CA A 99 mLYS.A 15 22.81 64.32 22.56 23.62 64.88 22.38 24.23 62.32 23.19 25.23 62.71 22.62 22.83 62.90 22.83 22.21 62.22 21.61 2 0 13.31-999 ?-999 ?-999 ? CA CA A 98 mPRO.A 16 24.30 61.42 24.17 23.49 61.41 24.76 26.02 59.94 23.04 25.32 59.89 22.04 25.47 60.55 24.35 24.91 59.45 25.25 3 0 14.12-999 ?-999 ?-999 ? CA CA A 98 mHIS.A 17 27.27 59.48 23.04 27.73 59.51 23.93 27.21 57.64 21.41 26.95 57.34 20.23 27.87 58.97 21.79 29.39 58.82 21.89 3 0 13.29-999 ?-999 ?-999 ? CA CA B 98 mGLU.A 18 26.96 56.83 22.43 27.43 57.09 23.28 24.68 56.17 22.72 24.53 57.06 23.56 26.08 55.69 22.33 26.59 54.56 23.22 2 0 16.09-999 ?-999 ?-999 ? CA CA B 98 mPRO.A 19 23.67 55.60 22.10 22.76 55.87 22.42 24.30 55.44 19.78 23.86 56.57 19.59 23.88 54.66 21.03 22.52 54.01 20.87 3 0 17.10-999 ?-999 ?-999 ? CA CA B 98 mILE~A 20 25.19 54.83 18.99 25.50 53.95 19.32 24.47 55.76 16.81 23.38 55.24 16.98 25.65 55.42 17.73 26.77 54.56 17.05 3 0 13.86-999 ?-999 ?-999 ? CA CA B 98 mILE~A 21 24.67 56.66 15.85 25.62 56.81 15.60 22.73 56.49 14.29 21.52 56.69 14.16 23.52 57.34 15.26 23.92 58.70 14.67 3 0 13.40-999 ?-999 ?-999 ? CA CA B 98 mPRO~A 22 23.37 55.52 13.64 24.36 55.48 13.79 21.67 53.76 13.59 20.74 53.23 13.02 22.64 54.60 12.77 23.73 53.73 12.15 3 0 15.20-999 ?-999 ?-999 ? CA CA B 98 mGLU~A 23 21.86 53.66 14.90 22.74 54.02 15.22 19.67 53.97 15.73 18.64 53.62 15.16 20.85 53.06 15.77 21.33 52.92 17.22 2 0 18.03-999 ?-999 ?-999 ? CA CA B 98 mTYR~A 24 19.82 55.17 16.29 20.73 55.35 16.66 17.89 56.14 15.06 16.68 56.23 15.10 18.72 56.11 16.35 19.24 57.49 16.65 3 0 16.93-999 ?-999 ?-999 ? CA CA B 100 mALA~A 25 18.56 56.05 13.91 19.56 56.04 14.03 17.00 54.74 12.46 15.79 54.86 12.25 17.89 55.98 12.62 18.88 56.05 11.52 2 0 15.00-999 ?-999 ?-999 ? CA CA B 100 mLYS~A 26 17.62 53.56 12.56 18.61 53.62 12.65 15.60 52.38 13.35 14.52 52.10 12.86 16.89 52.28 12.54 17.77 51.18 13.14 2 0 18.30-999 ?-999 ?-999 ? CA CA B 100 mTYR~A 27 15.73 52.85 14.59 16.61 53.30 14.78 13.56 53.69 15.39 12.52 53.51 15.95 14.69 52.72 15.58 15.27 52.84 17.00 3 0 20.27-999 ?-999 ?-999 ? CA CA B 100 mLEU~A 28 13.73 54.72 14.58 14.65 54.81 14.18 11.92 55.29 13.02 10.82 55.76 12.75 12.61 55.62 14.34 13.05 57.08 14.39 3 0 18.65-999 ?-999 ?-999 ? CA CA B 100 mSER~A 29 12.56 54.47 12.19 13.52 54.31 12.38 10.79 53.01 11.71 9.67 52.86 11.20 11.85 53.88 11.08 12.75 52.97 10.28 2 0 18.91-999 ?-999 ?-999 ? CA CA B 100 mGLU~A 30 11.15 52.42 12.85 12.08 52.64 13.16 8.98 52.22 13.92 7.94 51.63 13.75 10.26 51.54 13.56 10.92 50.94 14.81 2 0 22.43-999 ?-999 ?-999 ? CA CA B 100 mLEU~A 31 9.08 53.47 14.38 10.03 53.78 14.46 6.69 54.34 13.82 6.73 54.01 12.62 7.94 54.30 14.75 8.43 55.72 15.10 3 0 22.59-999 ?-999 ?-999 ? CA CA B 100 mARG.A 32 5.58 54.73 14.43 5.73 55.06 15.36 4.03 55.74 12.69 4.01 56.94 12.91 4.26 54.68 13.80 3.18 54.68 14.89 2 0 24.66-999 ?-999 ?-999 ? CA CA B 100 mGLY.A 33 3.87 55.24 11.48 3.98 54.25 11.40 4.73 56.85 9.84 4.53 57.90 9.25 3.55 56.09 10.38-999.99-999.99-999.99 1 0 22.94-999 ?-999 ?-999 ? CA CA A 100 mVAL.A 34 5.93 56.29 10.00 5.90 55.37 10.37 7.70 56.50 8.33 8.31 55.43 8.27 7.18 57.00 9.66 8.28 56.81 10.74 3 0 19.84-999 ?-999 ?-999 ? CA CA B 100 mGLU.A 35 7.47 57.26 7.26 6.94 58.08 7.47 9.50 56.72 5.91 10.02 55.77 5.36 7.96 56.91 5.91 7.51 57.98 4.87 2 0 18.66-999 ?-999 ?-999 ? CA CA B 100 mGLY^A 36 10.21 57.64 6.55 9.66 58.37 6.95 12.25 58.57 7.58 11.55 59.47 7.99 11.68 57.54 6.64-999.99-999.99-999.99 1 0 15.42-999 ?-999 ?-999 ? CA CA B 100 mVAL^A 37 13.52 58.44 7.95 13.96 57.62 7.58 15.54 59.76 8.30 16.23 58.91 7.73 14.16 59.42 8.82 14.18 58.99 10.34 3 0 12.86-999 ?-999 ?-999 ? CA CA B 100 mASN^A 38 15.90 61.03 8.45 15.17 61.63 8.79 17.91 62.10 9.34 17.38 63.01 9.94 17.25 61.49 8.14 17.26 62.50 7.00 2 0 9.18-999 ?-999 ?-999 ? CA CA B 100 mILE^A 39 19.09 61.59 9.66 19.39 60.83 9.09 21.19 62.62 10.29 22.08 61.81 10.04 19.85 62.13 10.78 20.08 61.05 11.85 3 0 8.80-999 ?-999 ?-999 ? CA CA B 100 mTHR^A 40 21.36 63.93 10.14 20.52 64.48 10.20 23.32 64.96 11.19 22.59 65.46 12.08 22.71 64.46 9.89 22.80 65.58 8.84 2 0 6.03-999 ?-999 ?-999 ? CA CA B 100 mLEU^A 41 24.65 64.81 11.26 25.03 64.42 10.41 25.82 66.64 12.43 26.52 67.14 11.56 25.49 65.14 12.39 26.79 64.35 12.28 3 0 8.32-999 ?-999 ?-999 ? CA CA B 100 mMETA 42 25.35 67.34 13.44 24.84 66.82 14.13 26.94 69.16 14.10 27.64 70.00 13.56 25.57 68.77 13.49 24.43 69.44 14.25 2 0 9.11-999 ?-999 ?-999 ? CA CA B 100 mGLU^A 43 27.29 68.57 15.23 26.65 67.85 15.53 28.82 67.80 16.92 27.98 67.32 17.64 28.49 68.93 15.97 28.24 70.21 16.77 2 0 -6.32-999 ?-999 ?-999 ? CA CA A 98s mILE^A 44 30.06 67.36 16.92 30.68 67.84 16.30 31.37 66.81 18.88 32.40 67.39 18.60 30.45 66.26 17.77 31.04 65.13 16.89 3 0 6.81-999 ?-999 ?-999 ? CA CA A 98 mASP.A 45 30.95 66.69 20.13 30.06 66.25 20.23 32.39 66.00 21.97 32.40 64.90 21.42 31.75 67.18 21.25 30.91 68.06 22.15 2 0 -5.49-999 ?-999 ?-999 ? CA CA A 98s mLYS.A 46 32.95 66.21 23.17 32.86 67.14 23.52 32.66 64.38 24.74 32.53 63.16 24.67 33.63 65.11 23.87 34.89 65.54 24.66 2 0 8.58-999 ?-999 ?-999 ? CA CA A 98 mGLU.A 47 31.95 65.15 25.54 32.29 66.09 25.61 29.80 63.90 25.33 29.59 62.69 25.41 30.78 64.65 26.25 30.04 65.84 26.90 2 0 10.03-999 ?-999 ?-999 ? CA CA A 98 mTHR.A 48 29.29 64.68 24.38 29.91 65.41 24.09 28.09 64.75 22.28 29.16 64.56 21.71 27.98 64.54 23.81 27.09 65.59 24.50 2 0 9.53-999 ?-999 ?-999 ? CA CA A 98 mGLU^A 49 27.00 65.14 21.62 26.29 65.57 22.18 25.62 65.46 19.57 24.54 64.96 19.87 26.92 64.93 20.17 27.06 63.42 19.91 2 0 8.94-999 ?-999 ?-999 ? CA CA A 98 mASN^A 50 25.71 66.46 18.72 26.64 66.70 18.42 24.08 66.71 16.89 24.81 66.90 15.92 24.51 67.13 18.29 24.69 68.62 18.36 2 0 9.11-999 ?-999 ?-999 ? CA CA A 98 mILE^A 51 22.88 66.14 16.79 22.37 66.06 17.65 21.16 66.44 15.16 20.47 66.96 16.05 22.40 65.67 15.51 22.13 64.15 15.53 3 0 10.89-999 ?-999 ?-999 ? CA CA A 99 mLYS^A 52 20.90 66.57 13.86 21.66 66.34 13.25 18.80 65.82 12.88 19.30 64.98 12.11 19.59 67.00 13.41 19.70 68.03 12.31 2 0 9.40-999 ?-999 ?-999 ? CA CA B 100 mVAL^A 53 17.54 65.76 13.26 17.24 66.55 13.81 15.45 65.12 12.11 14.60 65.85 12.63 16.67 64.65 12.90 16.28 63.91 14.16 3 0 10.86-999 ?-999 ?-999 ? CA CA B 100 mTHR^A 54 15.43 64.71 10.84 16.22 64.15 10.60 13.54 63.83 9.63 13.99 62.88 9.02 14.36 65.04 9.89 14.92 65.50 8.54 2 0 10.55-999 ?-999 ?-999 ? CA CA B 100 mILE^A 55 12.32 63.87 10.09 12.01 64.75 10.45 10.30 62.99 9.28 9.74 64.09 9.39 11.53 62.68 10.04 11.23 62.15 11.45 3 0 13.74-999 ?-999 ?-999 ? CA CA B 100 mGLN^A 56 9.91 62.02 8.49 10.40 61.15 8.59 7.93 61.02 7.57 8.41 59.89 7.62 8.85 62.22 7.55 9.45 62.41 6.16 2 0 14.80-999 ?-999 ?-999 ? CA CA A 100 mGLY.A 57 6.62 61.26 7.51 6.37 62.22 7.60 4.21 60.64 7.30 3.93 61.75 6.85 5.65 60.17 7.34-999.99-999.99-999.99 1 0 17.89-999 ?-999 ?-999 ? CA CA A 100 mASN.A 58 3.31 59.81 7.81 3.67 58.95 8.15 1.33 60.22 9.25 1.64 59.39 10.09 1.90 60.15 7.85 1.13 59.10 7.07 2 0 19.93-999 ?-999 ?-999 ? CA CA A 100 mASP.A 59 0.47 61.20 9.51 0.28 61.80 8.74 0.83 60.92 11.94 0.49 60.14 12.81 -0.13 61.36 10.84 -1.47 60.61 10.90 2 0 20.90-999 ?-999 ?-999 ? CA CA A 100 mLEU.A 60 2.06 61.43 11.90 2.20 62.06 11.13 2.71 61.48 14.26 1.93 62.38 14.48 3.10 61.11 12.86 4.36 61.88 12.51 3 0 19.80-999 ?-999 ?-999 ? CA CA A 100 mASP~A 61 3.30 60.78 15.21 3.99 60.13 14.91 4.05 61.67 17.29 5.07 61.06 17.64 2.93 60.99 16.58 2.67 59.67 17.30 2 0 20.69-999 ?-999 ?-999 ? CA CA A 99 mPHE~A 62 3.84 62.94 17.56 2.95 63.31 17.32 5.28 63.08 19.47 6.45 63.05 19.79 4.89 63.69 18.17 4.44 65.10 18.40 3 0 17.33-999 ?-999 ?-999 ? CA CA A 99 mASP~A 63 4.32 62.56 20.22 3.42 62.55 19.80 5.34 60.72 21.58 6.22 60.50 22.42 4.62 62.07 21.55 3.38 62.10 22.43 2 0 18.79-999 ?-999 ?-999 ? CA CA A 99 mGLU~A 64 4.98 59.84 20.66 4.19 60.09 20.10 7.13 58.98 20.17 8.04 58.61 20.89 5.69 58.60 20.50 5.07 57.73 19.39 2 0 20.57-999 ?-999 ?-999 ? CA CA A 99 mILE~A 65 7.31 59.78 19.13 6.46 60.07 18.70 9.48 60.71 19.83 10.63 60.30 20.05 8.64 60.20 18.67 8.49 61.30 17.56 3 0 17.52-999 ?-999 ?-999 ? CA CA A 99 mTHR~A 66 8.89 61.60 20.62 7.92 61.75 20.45 9.87 61.40 22.90 10.96 61.44 23.48 9.64 62.26 21.64 9.00 63.60 21.95 2 0 15.49-999 ?-999 ?-999 ? CA CA A 99 mARG~A 67 8.87 60.63 23.31 8.00 60.74 22.84 10.20 58.69 23.97 11.08 58.35 24.75 9.11 59.69 24.40 7.82 59.03 24.90 2 0 18.55-999 ?-999 ?-999 ? CA CA A 99 mALA~A 68 10.18 58.28 22.70 9.42 58.64 22.17 12.62 57.96 22.21 13.59 57.27 22.55 11.20 57.38 22.16 10.85 57.00 20.76 2 0 19.18-999 ?-999 ?-999 ? CA CA A 99 mILE~A 69 12.77 59.24 21.87 11.93 59.72 21.60 14.63 59.90 23.34 15.82 59.68 23.59 14.10 59.82 21.92 14.16 61.16 21.20 3 0 15.98-999 ?-999 ?-999 ? CA CA A 99 mGLU~A 70 13.76 60.19 24.30 12.82 60.38 24.00 14.59 58.83 26.14 15.59 58.65 26.82 14.21 60.23 25.67 13.20 60.95 26.55 2 0 16.71-999 ?-999 ?-999 ? CA CA A 99 mSER~A 71 13.84 57.82 25.70 13.06 58.11 25.15 15.56 56.09 25.62 16.27 55.40 26.32 14.16 56.43 26.03 13.24 55.44 25.33 2 0 20.29-999 ?-999 ?-999 ? CA CA A 99 mTYR~A 72 15.96 56.57 24.44 15.28 57.13 23.97 18.39 57.11 24.57 19.54 57.06 24.15 17.29 56.27 23.92 17.31 56.38 22.39 3 0 19.43-999 ?-999 ?-999 ? CA CA A 99 mGLY.A 73 18.02 57.85 25.61 17.05 57.80 25.83 19.06 60.11 25.89 19.59 60.98 26.60 18.96 58.66 26.37-999.99-999.99-999.99 1 0 18.02-999 ?-999 ?-999 ? CA CA A 99 mGLY.A 74 18.54 60.37 24.69 18.06 59.60 24.26 17.91 62.83 24.72 17.18 62.63 25.67 18.66 61.70 24.07-999.99-999.99-999.99 1 0 14.32-999 ?-999 ?-999 ? CA CA A 99 mSER^A 75 18.07 64.03 24.19 18.71 64.06 23.41 16.99 66.17 23.59 17.86 66.66 22.88 17.38 65.19 24.70 18.28 65.90 25.70 2 0 11.45-999 ?-999 ?-999 ? CA CA A 99 mILE^A 76 15.70 66.47 23.45 15.10 66.07 24.14 15.44 68.82 22.64 14.68 69.40 23.41 15.25 67.33 22.36 13.78 67.08 22.03 3 0 8.87-999 ?-999 ?-999 ? CA CA A 99 mHIS^A 77 16.43 69.45 22.01 16.97 68.88 21.39 15.59 71.77 21.61 15.05 72.65 22.28 16.65 70.88 22.24 18.04 71.30 21.81 3 0 5.50-999 ?-999 ?-999 ? CA CA A 99 mSER^A 78 15.28 71.56 20.33 15.85 70.90 19.85 13.54 71.64 18.54 14.17 70.79 17.88 14.18 72.30 19.75 14.54 73.76 19.43 2 0 -4.75-999 ?-999 ?-999 ? CA CA A 99s mVAL^A 79 12.30 72.06 18.28 11.91 72.67 18.97 11.82 72.69 16.01 11.31 73.80 16.09 11.58 71.65 17.09 10.09 71.52 17.39 3 0 7.44-999 ?-999 ?-999 ? CA CA A 99 mASP^A 80 12.61 72.39 15.02 12.88 71.43 14.90 12.02 73.82 13.07 11.92 74.95 12.62 13.01 73.50 14.19 14.44 73.31 13.67 2 0 6.98-999 ?-999 ?-999 ? CA CA A 99 mGLU^A 81 11.27 72.80 12.67 11.44 71.94 13.16 9.31 71.79 11.66 9.68 70.64 11.98 10.29 72.92 11.61 10.97 72.82 10.27 2 0 7.86-999 ?-999 ?-999 ? CA CA A 100 mVAL^A 82 8.07 72.12 11.31 7.97 73.08 11.08 6.17 71.37 9.98 6.10 72.49 9.47 6.97 71.16 11.27 6.09 71.38 12.48 3 0 10.25-999 ?-999 ?-999 ? CA CA A 100 mVAL^A 83 5.60 70.30 9.44 5.79 69.45 9.93 3.53 69.53 8.43 3.63 68.36 8.81 4.77 70.39 8.23 5.54 69.89 6.97 3 0 10.94-999 ?-999 ?-999 ? CA CA A 100 mALA^A 84 2.37 70.09 8.15 2.42 71.00 7.74 0.03 69.52 7.40 -0.13 70.56 6.80 1.13 69.36 8.45 0.62 69.78 9.80 2 0 14.55-999 ?-999 ?-999 ? CA CA A 100 mGLY^A 85 -0.74 68.48 7.20 -0.53 67.69 7.77 -1.60 67.45 5.17 -0.96 66.43 5.42 -1.81 68.51 6.22-999.99-999.99-999.99 1 0 17.22-999 ?-999 ?-999 ? CA CA A 100 mARG.A 86 -2.14 67.70 3.99 -2.58 68.59 3.91 -0.79 66.90 2.08 -0.48 66.05 1.24 -2.05 66.72 2.91 -3.24 66.87 1.96 2 0 18.40-999 ?-999 ?-999 ? CA CA A 100 mTHR.A 87 -0.09 68.01 2.27 -0.28 68.52 3.10 2.21 69.03 1.75 2.21 69.86 2.66 0.89 68.39 1.25 0.16 69.23 0.18 2 0 15.39-999 ?-999 ?-999 ? CA CA A 100 mMETA 88 3.34 68.61 1.19 3.23 68.02 0.39 4.93 70.48 1.46 5.84 70.75 0.66 4.62 69.04 1.75 5.78 68.21 1.20 2 0 11.93-999 ?-999 ?-999 ? CA CA A 100 mVAL.A 89 4.21 71.40 2.08 3.50 71.05 2.69 5.88 73.11 2.37 6.17 72.84 3.50 4.47 72.81 1.87 3.44 73.67 2.62 3 0 10.29-999 ?-999 ?-999 ? CA CA A 100 mGLU.A 90 6.76 73.61 1.53 6.49 73.65 0.57 7.92 75.48 2.51 6.98 76.18 2.14 8.04 74.04 2.05 9.13 73.94 1.01 2 0 6.74-999 ?-999 ?-999 ? CA CA A 100 mGLU.A 91 8.88 75.93 3.31 9.58 75.26 3.54 9.26 78.23 2.68 10.33 78.09 2.11 8.90 77.29 3.80 9.99 77.35 4.85 2 0 -5.11-999 ?-999 ?-999 ? CA CA A 100s mVAL.A 92 8.40 79.20 2.36 7.54 79.21 2.86 9.63 81.26 1.97 9.22 81.83 2.99 8.78 80.17 1.31 7.59 80.73 0.43 3 0 6.41-999 ?-999 ?-999 ? CA CA A 101 mTHR.A 93 10.82 81.52 1.42 11.00 81.04 0.56 11.58 83.88 1.54 11.34 84.07 0.35 11.74 82.46 2.08 13.25 81.96 2.06 2 0 -5.09-999 ?-999 ?-999 ? CA CA A 101s mTHR.A 94 11.71 84.86 2.45 12.11 84.51 3.29 12.25 87.21 3.11 13.06 86.69 3.89 11.31 86.28 2.26 9.76 86.49 2.59 2 0 4.53-999 ?-999 ?-999 ? CA CA A 101 mPRO.A 95 12.20 88.55 2.98 11.58 88.89 2.27 12.48 89.54 5.29 11.50 90.24 5.55 13.03 89.40 3.85 13.08 90.75 3.11 3 0 7.63-999 ?-999 ?-999 ? CA CA A 101 mVAL.B 2 10.26 47.79 -2.09 10.16 47.25 -2.93 11.79 48.44 -0.20 12.37 47.36 -0.19 10.41 48.60 -0.83 9.27 48.26 0.21 3 0 23.59-999 ?-999 ?-999 ? CA CA B 100 mALA.B 3 12.33 49.51 0.35 11.86 50.37 0.19 13.16 49.51 2.60 12.20 50.17 2.91 13.52 49.35 1.14 14.53 50.38 0.74 2 0 20.98-999 ?-999 ?-999 ? CA CA B 100 mLYS.B 4 13.94 48.90 3.47 14.65 48.32 3.05 15.17 49.30 5.47 16.17 49.06 4.81 13.80 49.05 4.90 13.27 47.74 5.50 2 0 20.80-999 ?-999 ?-999 ? CA CA B 100 mGLY.B 5 15.22 49.74 6.71 14.35 50.05 7.08 17.45 50.84 6.94 17.03 51.86 6.40 16.50 49.76 7.43-999.99-999.99-999.99 1 0 19.24-999 ?-999 ?-999 ? CA CA B 100 mLEU^B 6 18.75 50.64 7.16 18.99 49.79 7.63 19.61 51.69 5.19 19.54 50.63 4.54 19.69 51.63 6.72 21.10 51.33 7.26 3 0 16.46-999 ?-999 ?-999 ? CA CA B 100 mILE^B 7 19.54 52.88 4.61 19.55 53.66 5.24 20.56 53.88 2.56 20.99 53.68 1.40 19.47 52.99 3.16 18.03 53.36 2.63 3 0 15.16-999 ?-999 ?-999 ? CA CA B 100 mARG^B 8 20.99 54.88 3.33 20.42 55.06 4.13 23.01 55.89 4.29 22.45 56.10 5.36 22.21 55.64 3.02 21.88 56.94 2.28 2 0 12.12-999 ?-999 ?-999 ? CA CA B 100 mILE^B 9 24.33 55.84 4.16 24.64 55.56 3.25 26.36 57.01 4.70 26.83 56.76 3.60 25.22 56.16 5.26 25.81 54.87 5.90 3 0 11.62-999 ?-999 ?-999 ? CA CA B 100 mVAL^B 10 26.80 58.00 5.46 26.28 58.13 6.30 28.88 58.85 6.28 28.50 59.32 7.37 27.96 58.82 5.08 27.56 60.27 4.67 3 0 9.97-999 ?-999 ?-999 ? CA CA B 100 mLEU^B 11 30.08 58.31 6.09 30.23 58.00 5.15 32.37 58.87 6.72 32.71 58.78 5.53 31.10 58.19 7.16 31.45 56.74 7.41 3 0 8.01-999 ?-999 ?-999 ? CA CA B 98 mASP^B 12 33.06 59.54 7.66 32.59 59.73 8.51 35.48 59.02 8.00 35.37 58.63 9.16 34.44 59.93 7.36 34.72 61.47 7.36 2 0 -5.80-999 ?-999 ?-999 ? CA CA B 98s mILE^B 13 36.43 58.62 7.16 36.31 58.95 6.22 38.97 58.23 7.21 39.22 58.86 6.17 37.54 57.77 7.57 37.31 56.33 7.12 3 0 8.01-999 ?-999 ?-999 ? CA CA B 98 mLEU^B 14 39.88 57.89 8.13 39.46 57.57 8.97 41.83 56.78 7.18 41.34 55.67 7.34 41.33 57.98 7.94 42.03 58.00 9.30 3 0 9.83-999 ?-999 ?-999 ? CA CA B 98 mLYS.B 15 42.82 56.98 6.35 43.29 57.86 6.40 44.63 56.02 5.04 45.10 57.04 4.49 43.16 55.92 5.45 42.20 55.96 4.27 2 0 13.14-999 ?-999 ?-999 ? CA CA B 99 mPRO.B 16 45.38 54.97 5.37 44.99 54.38 6.09 46.49 54.90 3.24 45.48 54.46 2.68 46.65 54.71 4.74 46.91 53.25 5.10 3 0 14.04-999 ?-999 ?-999 ? CA CA B 99 mHIS.B 17 47.46 55.57 2.61 48.21 55.83 3.22 47.08 54.65 0.37 46.56 54.75 -0.72 47.44 55.88 1.17 48.79 56.41 0.71 3 0 13.75-999 ?-999 ?-999 ? CA CA B 99 mGLU.B 18 47.36 53.50 0.96 47.76 53.60 1.87 46.17 51.40 1.25 46.28 51.45 2.47 47.11 52.22 0.35 48.44 51.50 0.17 2 0 17.44-999 ?-999 ?-999 ? CA CA B 99 mPRO.B 19 45.23 50.68 0.66 44.67 50.16 1.31 44.46 51.95 -1.30 43.76 52.67 -0.60 45.03 50.64 -0.78 44.00 49.52 -0.95 3 0 19.32-999 ?-999 ?-999 ? CA CA B 99 mILE~B 20 44.82 52.26 -2.54 45.53 51.66 -2.90 42.74 53.28 -3.14 42.21 52.25 -2.72 44.25 53.35 -3.30 44.64 53.18 -4.78 3 0 18.06-999 ?-999 ?-999 ? CA CA B 99 mILE~B 21 42.06 54.37 -3.50 42.62 55.05 -3.97 39.60 53.82 -4.12 38.62 53.29 -3.60 40.63 54.56 -3.22 40.37 56.06 -3.06 3 0 15.01-999 ?-999 ?-999 ? CA CA C 98 mPRO~B 22 39.82 53.71 -5.43 40.59 54.25 -5.78 38.97 51.37 -5.85 38.08 50.62 -6.26 38.96 52.85 -6.26 39.55 52.99 -7.67 3 0 15.56-999 ?-999 ?-999 ? CA CA C 98 mGLU~B 23 39.97 50.92 -5.09 40.77 51.53 -5.04 38.58 49.75 -3.62 37.54 49.30 -4.08 39.87 49.64 -4.39 41.03 49.40 -3.39 2 0 18.74-999 ?-999 ?-999 ? CA CA C 98 mTYR~B 24 38.65 50.40 -2.46 39.55 50.78 -2.25 36.19 50.53 -2.36 35.28 49.81 -2.01 37.49 50.52 -1.59 37.56 51.81 -0.79 3 0 17.22-999 ?-999 ?-999 ? CA CA C 98 mALA~B 25 36.12 51.34 -3.41 36.99 51.76 -3.67 34.30 50.35 -4.77 33.12 50.02 -4.61 34.86 51.60 -4.10 35.01 52.73 -5.09 2 0 15.19-999 ?-999 ?-999 ? CA CA C 98 mLYS~B 26 35.16 49.65 -5.51 36.04 50.11 -5.62 34.45 47.38 -4.96 33.31 46.92 -4.89 34.85 48.34 -6.09 36.05 47.79 -6.86 2 0 18.43-999 ?-999 ?-999 ? CA CA C 98 mTYR~B 27 35.41 47.12 -4.07 36.29 47.55 -4.28 33.83 46.57 -2.25 32.90 45.80 -2.44 35.19 46.30 -2.89 36.35 46.46 -1.90 3 0 20.50-999 ?-999 ?-999 ? CA CA C 98 mLEU~B 28 33.70 47.67 -1.51 34.55 48.20 -1.43 31.25 47.89 -1.81 30.19 47.41 -1.40 32.44 48.04 -0.86 32.48 49.48 -0.32 3 0 18.75-999 ?-999 ?-999 ? CA CA C 98 mSER~B 29 31.44 48.26 -3.08 32.35 48.58 -3.31 29.62 46.85 -3.82 28.41 46.83 -3.59 30.33 48.16 -4.01 30.77 48.28 -5.46 2 0 18.29-999 ?-999 ?-999 ? CA CA C 98 mGLU~B 30 30.37 45.75 -3.91 31.33 45.93 -4.13 29.68 43.95 -2.22 30.27 42.96 -1.80 29.81 44.42 -3.70 30.51 43.37 -4.58 2 0 22.07-999 ?-999 ?-999 ? CA CA C 98 mLEU.B 31 28.88 44.68 -1.45 28.66 45.59 -1.78 26.92 43.79 -0.35 26.32 43.95 -1.42 28.40 44.14 -0.20 28.64 45.08 0.99 3 0 22.89-999 ?-999 ?-999 ? CA CA C 98 mARG.B 32 26.37 43.27 0.75 27.01 43.15 1.52 24.12 44.16 0.62 24.04 45.06 1.47 24.98 42.91 0.83 24.68 42.16 2.14 2 0 24.96-999 ?-999 ?-999 ? CA CA C 98 mGLY.B 33 23.51 44.19 -0.56 23.88 43.55 -1.23 22.94 46.47 -0.76 22.52 47.26 0.07 22.42 45.08 -0.83-999.99-999.99-999.99 1 0 23.21-999 ?-999 ?-999 ? CA CA B 100 mVAL^B 34 23.91 46.75 -1.63 24.18 45.98 -2.21 24.36 48.44 -3.18 25.10 47.92 -4.01 24.51 48.06 -1.72 26.02 48.02 -1.34 3 0 19.84-999 ?-999 ?-999 ? CA CA C 98 mGLU^B 35 23.41 49.33 -3.49 22.92 49.70 -2.70 24.25 50.60 -5.41 24.37 50.80 -6.61 23.14 49.71 -4.88 21.81 50.46 -5.09 2 0 18.68-999 ?-999 ?-999 ? CA CA C 98 mGLY^B 36 25.06 51.15 -4.51 24.92 50.87 -3.56 26.83 52.79 -3.86 26.28 53.17 -2.83 26.07 52.11 -4.96-999.99-999.99-999.99 1 0 15.30-999 ?-999 ?-999 ? CA CA C 98 mVAL^B 37 28.12 52.98 -4.09 28.46 52.60 -4.95 29.60 54.81 -3.86 29.82 54.76 -5.08 28.95 53.68 -3.14 30.01 52.76 -2.57 3 0 13.06-999 ?-999 ?-999 ? CA CA C 98 mASN^B 38 29.91 55.85 -3.10 29.64 55.74 -2.15 31.65 57.42 -2.65 31.38 57.53 -1.47 30.56 57.03 -3.63 29.54 58.14 -3.80 2 0 9.47-999 ?-999 ?-999 ? CA CA C 98 mILE^B 39 32.87 57.59 -3.13 32.97 57.36 -4.10 34.52 59.42 -2.82 35.11 59.46 -3.92 33.97 58.09 -2.28 35.10 57.02 -2.13 3 0 8.96-999 ?-999 ?-999 ? CA CA C 98 mTHR^B 40 34.33 60.52 -2.10 33.63 60.47 -1.38 36.29 61.92 -1.42 36.20 61.57 -0.22 35.14 61.69 -2.42 34.33 63.01 -2.83 2 0 6.31-999 ?-999 ?-999 ? CA CA C 98 mLEU^B 41 37.38 62.46 -1.96 37.24 62.72 -2.92 38.68 64.00 -0.54 38.73 65.06 -1.17 38.64 62.67 -1.28 39.73 62.66 -2.35 3 0 8.67-999 ?-999 ?-999 ? CA CA C 98 mMETB 42 38.70 63.94 0.79 38.75 63.00 1.12 39.94 66.00 1.72 39.87 67.21 1.69 38.66 65.12 1.67 38.35 64.64 3.10 2 0 9.41-999 ?-999 ?-999 ? CA CA B 99 mGLU^B 43 41.08 65.34 1.84 40.99 64.36 1.66 43.34 64.83 2.04 43.15 63.76 2.58 42.35 65.96 2.19 42.36 66.47 3.65 2 0 -6.09-999 ?-999 ?-999 ? CA CA B 99s mILE.B 44 44.41 65.09 1.30 44.46 66.02 0.95 46.74 64.29 1.77 47.76 64.39 1.12 45.41 64.06 1.06 45.58 63.90 -0.47 3 0 6.84-999 ?-999 ?-999 ? CA CA B 99 mASP.B 45 46.75 64.34 3.11 45.83 64.29 3.49 49.22 63.58 3.51 49.12 62.69 2.66 47.99 64.46 3.92 47.67 64.23 5.41 2 0 -5.04-999 ?-999 ?-999 ? CA CA B 99s mLYS.B 46 50.39 63.84 4.09 50.37 64.59 4.76 51.59 61.75 4.45 51.92 60.72 3.85 51.59 63.06 3.73 52.92 63.80 3.97 2 0 8.12-999 ?-999 ?-999 ? CA CA B 99 mGLU.B 47 51.23 61.77 5.73 51.00 62.66 6.12 49.97 59.63 6.12 50.12 58.43 5.82 51.18 60.51 6.45 51.37 60.67 7.95 2 0 9.58-999 ?-999 ?-999 ? CA CA B 99 mTHR.B 48 48.81 60.27 6.13 48.85 61.25 6.32 46.81 60.16 4.69 47.37 60.27 3.60 47.59 59.57 5.89 46.79 59.59 7.15 2 0 9.22-999 ?-999 ?-999 ? CA CA B 99 mGLU.B 49 45.55 60.53 4.91 45.34 60.66 5.88 43.12 60.60 4.33 42.67 59.50 4.65 44.56 60.75 3.84 44.77 59.73 2.73 2 0 8.40-999 ?-999 ?-999 ? CA CA B 99 mASN^B 50 42.40 61.72 4.38 42.90 62.54 4.10 40.13 61.59 3.60 40.31 62.30 2.62 41.02 61.73 4.81 40.72 63.04 5.51 2 0 8.76-999 ?-999 ?-999 ? CA CA B 99 mILE^B 51 39.18 60.66 3.65 39.18 60.12 4.50 36.81 60.21 3.03 36.62 59.72 4.15 38.23 60.46 2.54 38.70 59.33 1.59 3 0 10.31-999 ?-999 ?-999 ? CA CA B 98 mLYS^B 52 35.83 60.55 2.19 36.14 60.87 1.30 33.63 59.40 1.79 33.46 59.54 0.56 34.42 60.43 2.60 33.71 61.79 2.54 2 0 9.55-999 ?-999 ?-999 ? CA CA B 98 mVAL^B 53 33.10 58.40 2.50 33.31 58.43 3.47 30.75 57.54 2.05 30.23 57.52 3.17 32.28 57.37 1.87 32.67 55.97 2.35 3 0 11.10-999 ?-999 ?-999 ? CA CA C 98 mTHR^B 54 30.07 57.72 0.93 30.63 57.80 0.11 28.09 56.49 0.37 28.20 56.20 -0.82 28.61 57.79 0.91 28.13 58.90 0.01 2 0 10.59-999 ?-999 ?-999 ? CA CA C 98 mILE^B 55 27.50 55.72 1.25 27.38 56.12 2.16 25.56 54.33 0.99 24.94 54.97 1.84 27.06 54.39 0.91 27.71 53.40 1.85 3 0 13.92-999 ?-999 ?-999 ? CA CA C 98 mGLN^B 56 24.99 53.56 0.07 25.63 53.00 -0.46 23.05 52.22 -0.67 23.69 51.59 -1.50 23.55 53.54 -0.13 23.15 54.71 -1.02 2 0 14.88-999 ?-999 ?-999 ? CA CA B 100 mGLY^B 57 21.91 51.78 -0.16 21.46 52.40 0.48 20.11 50.11 0.17 19.27 50.98 0.41 21.39 50.48 -0.54-999.99-999.99-999.99 1 0 18.01-999 ?-999 ?-999 ? CA CA B 100 mASN.B 58 19.98 48.82 0.50 20.74 48.24 0.19 19.18 47.47 2.48 20.14 46.71 2.47 18.83 48.30 1.24 17.94 47.49 0.33 2 0 20.10-999 ?-999 ?-999 ? CA CA B 100 mASP.B 59 18.39 47.61 3.54 17.57 48.16 3.36 20.17 46.73 4.96 20.64 45.60 4.83 18.68 47.02 4.85 17.80 45.79 5.13 2 0 21.07-999 ?-999 ?-999 ? CA CA B 100 mLEU.B 60 20.91 47.81 5.17 20.38 48.64 5.37 22.93 47.48 6.46 22.39 47.87 7.49 22.35 47.79 5.11 22.86 49.13 4.63 3 0 19.83-999 ?-999 ?-999 ? CA CA B 100 mASP~B 61 24.05 46.78 6.47 24.46 46.59 5.58 25.77 47.17 8.15 26.92 46.91 7.78 24.58 46.34 7.74 24.94 44.85 7.72 2 0 20.63-999 ?-999 ?-999 ? CA CA B 98 mPHE~B 62 25.50 48.18 8.95 24.55 48.26 9.25 27.79 48.29 9.81 28.90 48.83 9.80 26.56 49.08 9.34 26.04 50.03 10.41 3 0 17.08-999 ?-999 ?-999 ? CA CA B 98 mASP~B 63 27.59 47.03 10.20 26.67 46.69 10.04 29.45 45.40 9.82 30.64 45.21 9.98 28.67 46.23 10.81 28.18 45.42 12.00 2 0 18.76-999 ?-999 ?-999 ? CA CA B 98 mGLU~B 64 28.79 44.91 8.80 27.79 44.89 8.90 30.33 45.55 6.99 31.36 45.26 6.39 29.50 44.44 7.62 28.52 44.00 6.57 2 0 20.60-999 ?-999 ?-999 ? CA CA B 98 mILE~B 65 29.86 46.79 7.08 29.02 46.89 7.62 31.72 48.36 7.29 32.88 48.39 6.83 30.55 47.90 6.44 29.62 49.07 6.17 3 0 17.37-999 ?-999 ?-999 ? CA CA B 98 mTHR~B 66 31.43 48.71 8.53 30.46 48.68 8.77 33.66 48.09 9.46 34.84 48.47 9.51 32.49 49.10 9.44 31.92 49.43 10.84 2 0 15.23-999 ?-999 ?-999 ? CA CA B 98 mARG~B 67 33.35 46.81 9.37 32.37 46.62 9.31 35.22 45.71 8.07 36.44 45.52 8.14 34.38 45.77 9.36 33.78 44.40 9.69 2 0 18.42-999 ?-999 ?-999 ? CA CA B 98 mALA~B 68 34.57 45.88 6.92 33.59 46.07 7.04 36.26 46.90 5.40 37.36 46.66 4.85 35.20 45.79 5.60 34.15 45.88 4.53 2 0 19.20-999 ?-999 ?-999 ? CA CA B 98 mILE~B 69 35.90 48.10 5.86 34.97 48.11 6.24 37.98 49.06 6.63 39.08 49.44 6.22 36.74 49.29 5.83 35.99 50.45 6.49 3 0 15.98-999 ?-999 ?-999 ? CA CA B 98 mGLU~B 70 37.79 48.48 7.80 36.85 48.18 7.99 39.85 47.29 8.21 41.05 47.49 8.29 38.87 48.32 8.73 38.33 47.99 10.11 2 0 16.58-999 ?-999 ?-999 ? CA CA B 98 mSER~B 71 39.31 46.21 7.64 38.32 46.17 7.71 41.08 45.82 5.98 42.24 45.45 5.93 40.11 45.19 6.95 39.23 44.22 6.16 2 0 20.22-999 ?-999 ?-999 ? CA CA B 98 mTYR~B 72 40.58 46.77 5.18 39.62 46.99 5.35 42.38 48.40 4.82 43.16 49.08 4.13 41.40 47.42 4.18 40.51 48.08 3.11 3 0 19.45-999 ?-999 ?-999 ? CA CA B 98 mGLY.B 73 42.35 48.44 6.16 41.68 47.82 6.56 42.61 50.67 7.30 43.28 51.52 7.91 43.22 49.32 6.96-999.99-999.99-999.99 1 0 17.74-999 ?-999 ?-999 ? CA CA B 98 mGLY.B 74 41.35 50.88 6.91 40.94 50.11 6.42 40.32 52.34 8.64 40.61 51.51 9.49 40.62 52.12 7.17-999.99-999.99-999.99 1 0 14.11-999 ?-999 ?-999 ? CA CA B 98 mSER^B 75 39.73 53.49 8.95 39.58 54.10 8.17 38.24 54.86 10.33 38.49 56.02 9.98 39.33 53.80 10.31 40.54 54.27 11.10 2 0 11.43-999 ?-999 ?-999 ? CA CA B 98 mILE^B 76 37.03 54.46 10.72 36.97 53.48 10.91 36.25 56.42 11.94 36.68 56.03 13.03 35.91 55.39 10.86 34.62 54.65 11.20 3 0 8.83-999 ?-999 ?-999 ? CA CA B 98 mHIS^B 77 36.09 57.71 11.65 35.81 57.90 10.71 35.00 59.17 13.18 34.79 59.28 14.39 36.33 58.73 12.66 37.08 59.94 12.11 3 0 5.80-999 ?-999 ?-999 ? CA CA B 98 mSER^B 78 34.12 59.46 12.23 34.49 59.46 11.30 31.86 59.28 11.40 32.30 59.20 10.24 32.74 59.73 12.55 32.53 61.21 12.93 2 0 -4.81-999 ?-999 ?-999 ? CA CA B 98s mVAL^B 79 30.62 58.94 11.75 30.52 58.81 12.74 28.79 60.08 10.78 28.29 60.57 11.82 29.52 58.75 10.82 28.51 57.69 11.33 3 0 7.28-999 ?-999 ?-999 ? CA CA B 98 mASP^B 80 28.73 60.67 9.59 29.06 60.11 8.83 26.71 62.09 9.09 26.03 63.03 9.50 28.20 62.01 9.45 29.07 62.78 8.46 2 0 6.87-999 ?-999 ?-999 ? CA CA B 98 mGLU^B 81 26.19 61.10 8.35 26.87 60.42 8.05 24.24 59.59 7.88 24.96 58.68 7.46 24.77 61.02 8.02 24.50 61.74 6.72 2 0 7.50-999 ?-999 ?-999 ? CA CA B 100 mVAL^B 82 22.96 59.41 8.22 22.52 60.24 8.56 20.82 58.40 7.71 20.15 59.27 8.25 22.26 58.15 8.11 22.25 57.43 9.43 3 0 10.06-999 ?-999 ?-999 ? CA CA B 100 mVAL^B 83 20.36 57.60 6.75 21.08 57.01 6.37 18.43 56.14 6.39 18.92 55.23 5.72 18.96 57.57 6.29 18.79 58.07 4.82 3 0 11.00-999 ?-999 ?-999 ? CA CA B 100 mALA^B 84 17.42 55.95 7.24 17.13 56.78 7.72 15.32 54.67 7.18 14.62 55.63 7.49 16.81 54.63 7.45 17.05 54.13 8.85 2 0 14.71-999 ?-999 ?-999 ? CA CA B 100 mGLY^B 85 14.85 53.58 6.57 15.56 52.94 6.28 12.99 53.17 4.92 13.79 52.88 4.02 13.43 53.37 6.35-999.99-999.99-999.99 1 0 17.34-999 ?-999 ?-999 ? CA CA B 100 mARG.B 86 11.70 53.33 4.72 11.19 53.64 5.52 11.64 54.02 2.37 12.16 53.55 1.39 11.09 53.07 3.44 9.56 53.09 3.57 2 0 18.98-999 ?-999 ?-999 ? CA CA B 100 mTHR.B 87 11.62 55.33 2.63 11.37 55.54 3.57 13.24 57.18 1.84 13.60 57.41 2.98 11.94 56.36 1.61 10.72 57.33 1.50 2 0 16.23-999 ?-999 ?-999 ? CA CA B 100 mMETB 88 13.93 57.63 0.79 13.58 57.31 -0.09 14.72 59.92 1.48 14.29 60.76 0.69 15.10 58.53 0.97 15.84 58.75 -0.36 2 0 12.75-999 ?-999 ?-999 ? CA CA B 100 mVAL.B 89 14.91 60.22 2.76 15.24 59.46 3.32 15.90 62.46 3.24 16.87 62.07 3.87 14.63 61.59 3.21 13.91 61.59 4.59 3 0 10.60-999 ?-999 ?-999 ? CA CA B 100 mGLU.B 90 15.91 63.58 2.53 15.10 63.72 1.95 16.91 65.46 3.81 15.81 65.80 4.23 17.02 64.54 2.62 17.12 65.42 1.39 2 0 7.24-999 ?-999 ?-999 ? CA CA B 100 mGLU.B 91 18.06 65.89 4.33 18.88 65.52 3.89 17.39 68.13 5.03 17.66 68.63 3.93 18.07 66.84 5.44 19.52 67.13 5.85 2 0 -5.26-999 ?-999 ?-999 ? CA CA B 100s mVAL.B 92 16.49 68.67 5.87 16.21 68.09 6.63 16.76 71.04 6.45 17.23 70.72 7.56 15.99 70.04 5.61 14.40 70.25 5.68 3 0 6.44-999 ?-999 ?-999 ? CA CA A 100 mTHR.B 93 16.90 72.24 5.91 16.41 72.34 5.04 16.77 74.32 7.24 15.56 74.34 7.02 17.68 73.31 6.52 18.45 73.99 5.41 2 0 -5.03-999 ?-999 ?-999 ? CA CA A 100s mTHR.B 94 17.34 75.18 8.08 18.34 75.20 8.00 17.54 77.10 9.47 18.74 76.95 9.26 16.58 76.00 9.02 16.10 75.14 10.28 2 0 4.81-999 ?-999 ?-999 ? CA CA A 100 mPRO.B 95 17.03 78.20 10.03 16.10 78.42 9.75 18.29 78.17 12.22 17.57 78.02 13.22 17.84 78.99 10.98 16.91 80.14 11.37 3 0 7.72-999 ?-999 ?-999 ? CA CA A 100 mALA.C 3 24.61 47.51 -15.12 23.89 46.86 -15.37 26.29 48.15 -13.37 25.58 48.21 -12.37 25.69 48.47 -14.75 25.15 49.88 -14.80 2 0 21.45-999 ?-999 ?-999 ? CA CA C 98 mLYS.C 4 27.59 47.82 -13.33 28.02 47.84 -14.24 29.76 48.02 -12.01 30.28 48.56 -12.99 28.32 47.47 -12.08 28.38 45.96 -11.91 2 0 20.63-999 ?-999 ?-999 ? CA CA C 98 mGLY.C 5 30.38 47.87 -10.83 29.80 47.41 -10.15 31.95 49.83 -10.51 31.03 50.59 -10.11 31.75 48.32 -10.56-999.99-999.99-999.99 1 0 19.07-999 ?-999 ?-999 ? CA CA C 98 mLEU^C 6 33.14 50.28 -10.93 33.82 49.57 -11.10 32.51 52.29 -12.23 32.55 51.81 -13.35 33.38 51.71 -11.11 34.85 51.96 -11.43 3 0 16.21-999 ?-999 ?-999 ? CA CA C 98 mILE^C 7 31.72 53.32 -11.91 31.74 53.58 -10.95 31.33 55.41 -13.20 31.05 55.96 -14.27 30.91 53.97 -12.93 29.41 53.88 -12.61 3 0 15.02-999 ?-999 ?-999 ? CA CA C 98 mARG^C 8 32.01 56.02 -12.22 32.18 55.44 -11.43 33.82 57.56 -11.68 34.03 57.14 -10.53 32.45 57.41 -12.32 31.45 58.33 -11.61 2 0 11.94-999 ?-999 ?-999 ? CA CA C 98 mILE^C 9 34.76 58.13 -12.43 34.48 58.33 -13.37 36.40 59.91 -12.16 36.13 60.43 -13.23 36.08 58.43 -11.91 37.13 57.53 -12.55 3 0 11.78-999 ?-999 ?-999 ? CA CA C 98 mVAL^C 10 36.94 60.58 -11.15 37.03 60.05 -10.31 38.73 62.19 -10.77 39.03 61.90 -9.61 37.34 61.99 -11.29 36.47 62.99 -10.51 3 0 9.96-999 ?-999 ?-999 ? CA CA C 98 mLEU^C 11 39.60 62.71 -11.61 39.25 62.98 -12.51 41.54 64.13 -11.66 41.11 64.62 -12.70 40.97 62.84 -11.17 41.80 61.64 -11.63 3 0 12.10-999 ?-999 ?-999 ? CA CA C 98 mASP^C 12 42.46 64.69 -10.88 42.58 64.29 -9.97 44.61 65.49 -11.83 45.41 64.92 -11.09 43.21 65.83 -11.38 43.11 67.11 -10.51 2 0 -13.57-999 ?-999 ?-999 ? CA CA C 98s mILE^C 13 44.85 65.82 -13.10 44.06 66.23 -13.55 46.88 66.88 -14.17 46.30 67.94 -14.40 46.14 65.60 -13.77 45.99 64.68 -15.01 3 0 16.30-999 ?-999 ?-999 ? CA CA D 98 mLEU^C 14 48.19 66.72 -14.20 48.50 65.86 -13.80 49.48 67.27 -16.18 49.38 66.09 -16.55 49.11 67.68 -14.74 50.34 67.73 -13.86 3 0 18.13-999 ?-999 ?-999 ? CA CA D 98 mLYS.C 15 49.90 68.22 -16.99 50.28 69.04 -16.56 50.62 69.06 -19.22 50.29 70.23 -19.28 49.80 68.02 -18.41 48.30 68.03 -18.72 2 0 19.17-999 ?-999 ?-999 ? CA CA D 98 mPRO.C 16 51.74 68.65 -19.79 52.10 67.78 -19.45 51.27 69.96 -21.73 50.26 69.29 -21.83 52.38 69.44 -20.84 53.19 68.40 -21.60 3 0 21.87-999 ?-999 ?-999 ? CA CA D 98 mHIS.C 17 51.42 71.14 -22.33 52.35 71.52 -22.29 49.76 71.00 -24.21 48.56 71.04 -24.54 50.27 71.79 -23.01 50.61 73.20 -23.42 3 0 20.41-999 ?-999 ?-999 ? CA CA D 98 mGLU.C 18 50.70 70.31 -24.86 51.63 70.56 -24.60 50.42 67.92 -25.13 51.17 67.76 -24.15 50.40 69.28 -25.84 51.45 69.28 -26.94 2 0 22.29-999 ?-999 ?-999 ? CA CA D 98 mPRO.C 19 49.58 66.98 -25.56 49.70 66.09 -25.11 47.53 68.19 -26.08 47.38 68.38 -24.86 48.59 67.22 -26.59 47.97 65.84 -26.86 3 0 21.78-999 ?-999 ?-999 ? CA CA D 98 mILE~C 20 46.82 68.81 -27.02 47.10 68.60 -27.96 44.65 68.88 -26.00 44.68 67.65 -26.09 45.74 69.72 -26.70 45.27 70.50 -27.99 3 0 19.09-999 ?-999 ?-999 ? CA CA D 98 mILE~C 21 43.74 69.53 -25.28 43.73 70.52 -25.42 41.60 68.14 -25.05 41.20 67.05 -24.64 42.84 68.81 -24.38 42.58 69.66 -23.08 3 0 15.76-999 ?-999 ?-999 ? CA CA D 98 mPRO~C 22 41.01 68.74 -26.10 41.23 69.71 -26.21 40.70 66.65 -27.53 39.94 65.82 -28.04 40.12 67.98 -26.99 39.85 68.98 -28.12 3 0 16.34-999 ?-999 ?-999 ? CA CA D 98 mGLU~C 23 42.02 66.46 -27.40 42.52 67.25 -27.05 42.25 64.20 -26.72 41.56 63.24 -27.01 42.64 65.19 -27.76 44.17 65.26 -27.83 2 0 19.37-999 ?-999 ?-999 ? CA CA D 98 mTYR~C 24 42.69 64.47 -25.50 43.28 65.28 -25.46 40.88 63.20 -24.20 40.62 62.03 -23.90 42.35 63.67 -24.32 42.69 64.46 -23.07 3 0 17.74-999 ?-999 ?-999 ? CA CA D 98 mALA~C 25 39.95 64.13 -24.39 40.32 65.05 -24.51 38.23 62.80 -25.50 37.82 61.66 -25.20 38.53 63.84 -24.41 37.76 65.11 -24.67 2 0 15.79-999 ?-999 ?-999 ? CA CA D 98 mLYS~C 26 38.47 63.18 -26.76 38.81 64.11 -26.85 38.79 60.92 -27.56 38.09 59.93 -27.68 38.26 62.30 -27.90 38.98 62.85 -29.13 2 0 19.07-999 ?-999 ?-999 ? CA CA D 98 mTYR~C 27 40.03 60.86 -27.09 40.45 61.76 -26.95 40.09 58.80 -25.66 40.05 57.57 -25.71 40.70 59.60 -26.81 42.22 59.79 -26.61 3 0 20.99-999 ?-999 ?-999 ? CA CA D 98 mLEU~C 28 39.62 59.48 -24.61 39.60 60.47 -24.73 37.79 58.22 -23.61 37.41 57.28 -22.93 39.17 58.77 -23.42 39.28 59.64 -22.17 3 0 19.11-999 ?-999 ?-999 ? CA CA D 98 mSER~C 29 37.08 58.79 -24.57 37.45 59.66 -24.90 35.99 56.66 -25.42 35.12 55.85 -25.08 35.86 58.17 -25.09 35.38 58.90 -26.33 2 0 19.54-999 ?-999 ?-999 ? CA CA D 98 mGLU~C 30 37.09 56.28 -26.09 37.79 56.98 -26.15 37.25 53.81 -25.64 36.62 52.77 -25.87 37.22 54.93 -26.66 38.44 54.81 -27.58 2 0 23.30-999 ?-999 ?-999 ? CA CA D 98 mLEU~C 31 37.95 54.01 -24.53 38.28 54.95 -24.40 36.95 52.07 -23.19 35.83 52.30 -23.70 38.20 52.91 -23.58 39.00 53.38 -22.36 3 0 23.79-999 ?-999 ?-999 ? CA CA D 98 mARG.C 32 37.16 51.08 -22.33 38.06 51.11 -21.90 34.94 50.67 -21.45 34.98 51.16 -20.33 36.17 50.04 -22.05 36.72 48.99 -21.09 2 0 24.43-999 ?-999 ?-999 ? CA CA C 98 mGLY.C 33 33.86 50.67 -22.25 34.05 50.28 -23.15 32.51 52.53 -21.17 32.20 52.62 -19.97 32.55 51.18 -21.86-999.99-999.99-999.99 1 0 23.09-999 ?-999 ?-999 ? CA CA C 98 mVAL.C 34 32.78 53.59 -21.91 32.97 53.39 -22.88 31.65 55.74 -21.92 31.70 56.17 -23.08 32.81 54.92 -21.35 34.21 55.55 -21.59 3 0 20.28-999 ?-999 ?-999 ? CA CA D 98 mGLU.C 35 30.61 55.94 -21.12 30.69 55.50 -20.23 29.87 58.15 -21.94 29.18 58.86 -22.68 29.44 56.74 -21.54 28.39 56.84 -20.42 2 0 18.85-999 ?-999 ?-999 ? CA CA D 98 mGLY^C 36 31.02 58.58 -21.44 31.56 57.90 -20.96 32.38 60.51 -20.60 32.43 60.10 -19.43 31.40 59.96 -21.61-999.99-999.99-999.99 1 0 15.81-999 ?-999 ?-999 ? CA CA D 98 mVAL^C 37 33.15 61.47 -21.10 32.93 61.71 -22.04 33.99 63.65 -20.34 33.45 64.20 -21.32 34.22 62.13 -20.35 35.58 61.78 -20.95 3 0 13.46-999 ?-999 ?-999 ? CA CA D 98 mASN^C 38 34.36 64.29 -19.24 34.68 63.69 -18.51 35.64 66.31 -18.72 36.16 66.00 -17.65 34.30 65.75 -19.10 33.24 66.16 -18.07 2 0 9.79-999 ?-999 ?-999 ? CA CA D 98 mILE^C 39 36.23 67.14 -19.57 35.79 67.25 -20.46 37.29 69.31 -18.95 36.93 70.03 -19.88 37.45 67.82 -19.12 38.67 67.51 -19.99 3 0 9.54-999 ?-999 ?-999 ? CA CA D 98 mTHR^C 40 37.55 69.77 -17.73 37.74 69.08 -17.03 38.95 71.69 -17.13 39.73 70.99 -16.44 37.56 71.19 -17.50 36.45 71.63 -16.48 2 0 7.01-999 ?-999 ?-999 ? CA CA D 98 mLEU^C 41 39.25 72.90 -17.59 38.53 73.33 -18.13 40.55 74.13 -15.91 39.86 75.10 -15.64 40.51 73.53 -17.31 40.75 74.63 -18.34 3 0 9.07-999 ?-999 ?-999 ? CA CA D 98 mMETC 42 41.39 73.56 -15.05 41.78 72.72 -15.42 42.56 75.37 -13.71 42.02 76.46 -13.76 41.72 74.09 -13.70 42.45 73.01 -12.87 2 0 9.66-999 ?-999 ?-999 ? CA CA D 98 mGLU.C 43 43.89 75.22 -13.65 44.15 74.26 -13.58 45.63 76.24 -14.98 45.77 75.16 -15.52 44.87 76.32 -13.67 45.85 76.15 -12.52 2 0 -13.05-999 ?-999 ?-999 ? CA CA D 98s mILE.C 44 46.17 77.33 -15.48 46.06 78.17 -14.94 48.29 77.76 -16.84 48.57 78.69 -17.58 46.85 77.22 -16.78 45.91 77.75 -17.92 3 0 15.43-999 ?-999 ?-999 ? CA CA D 98 mASP.C 45 49.21 77.13 -16.09 48.83 76.33 -15.62 51.49 77.52 -17.25 50.98 77.18 -18.32 50.63 77.56 -15.96 51.26 76.78 -14.84 2 0 -19.04-999 ?-999 ?-999 ? CA CA D 98s mLYS.C 46 52.78 77.89 -17.16 53.13 77.98 -16.23 54.24 76.94 -19.08 54.13 76.81 -20.30 53.57 78.14 -18.40 54.49 79.39 -18.33 2 0 22.37-999 ?-999 ?-999 ? CA CA D 98 mGLU.C 47 54.92 76.07 -18.35 55.12 76.36 -17.41 54.12 73.87 -19.01 54.07 72.93 -19.81 55.33 74.78 -18.96 56.41 74.05 -18.15 2 0 23.80-999 ?-999 ?-999 ? CA CA D 98 mTHR.C 48 53.13 74.15 -18.18 53.04 75.10 -17.88 50.76 73.42 -17.70 50.37 74.57 -17.97 52.27 73.08 -17.77 52.87 72.51 -16.47 2 0 20.56-999 ?-999 ?-999 ? CA CA D 98 mGLU.C 49 49.94 72.41 -17.37 50.44 71.57 -17.17 47.75 71.60 -16.35 47.87 70.38 -16.46 48.47 72.53 -17.32 47.87 72.27 -18.69 2 0 16.78-999 ?-999 ?-999 ? CA CA D 98 mASN^C 50 46.99 72.20 -15.44 47.06 73.20 -15.46 44.73 71.30 -15.07 44.07 72.27 -15.43 46.14 71.50 -14.48 46.04 72.38 -13.25 2 0 14.27-999 ?-999 ?-999 ? CA CA D 98 mILE^C 51 44.28 70.06 -15.25 44.96 69.34 -15.06 42.21 68.79 -14.82 42.87 67.91 -14.24 42.90 69.82 -15.69 42.72 69.41 -17.22 3 0 11.67-999 ?-999 ?-999 ? CA CA D 98 mLYS^C 52 40.88 68.89 -14.76 40.50 69.65 -15.29 39.33 67.04 -14.93 38.47 67.50 -15.69 40.07 67.96 -13.98 39.06 68.73 -13.13 2 0 9.92-999 ?-999 ?-999 ? CA CA D 98 mVAL^C 53 39.67 65.76 -14.90 40.40 65.54 -14.25 37.94 64.02 -15.04 38.22 63.40 -14.00 39.00 64.79 -15.77 39.93 63.75 -16.41 3 0 11.52-999 ?-999 ?-999 ? CA CA D 98 mTHR^C 54 36.73 64.06 -15.60 36.69 64.62 -16.43 35.24 62.32 -16.05 35.03 62.63 -17.20 35.59 63.38 -15.06 34.41 64.32 -14.99 2 0 11.06-999 ?-999 ?-999 ? CA CA D 98 mILE^C 55 35.17 61.08 -15.59 35.27 60.99 -14.60 33.87 59.04 -15.97 33.76 58.79 -14.76 34.95 59.96 -16.50 36.28 59.24 -16.75 3 0 14.02-999 ?-999 ?-999 ? CA CA C 98 mGLN^C 56 33.03 58.56 -16.88 33.28 58.74 -17.83 31.45 56.81 -17.49 31.42 57.11 -18.68 31.86 57.83 -16.46 30.75 58.81 -16.16 2 0 14.70-999 ?-999 ?-999 ? CA CA C 98 mGLY.C 57 31.15 55.60 -17.03 31.26 55.51 -16.04 30.33 53.28 -17.10 30.08 53.37 -15.89 30.68 54.51 -17.90-999.99-999.99-999.99 1 0 17.92-999 ?-999 ?-999 ? CA CA C 98 mASN.C 58 30.30 52.12 -17.76 30.40 52.18 -18.76 31.45 50.13 -16.76 32.39 50.24 -17.53 30.14 50.87 -17.03 29.14 49.95 -17.69 2 0 19.99-999 ?-999 ?-999 ? CA CA C 98 mASP.C 59 31.49 49.40 -15.65 30.64 49.43 -15.14 33.97 49.21 -15.70 34.61 48.62 -16.57 32.67 48.63 -15.21 32.57 47.18 -15.71 2 0 20.77-999 ?-999 ?-999 ? CA CA C 98 mLEU.C 60 34.39 50.35 -15.16 33.86 50.69 -14.38 36.88 50.41 -15.28 37.01 49.95 -14.15 35.55 51.03 -15.73 35.53 52.53 -15.46 3 0 19.45-999 ?-999 ?-999 ? CA CA C 98 mASP~C 61 37.84 50.44 -16.20 37.56 50.90 -17.04 40.15 50.92 -15.50 40.63 51.75 -16.27 39.17 49.87 -16.02 39.66 49.34 -17.38 2 0 21.55-999 ?-999 ?-999 ? CA CA C 98 mPHE~C 62 40.44 50.89 -14.20 40.10 50.08 -13.70 42.58 52.12 -14.18 42.93 53.16 -14.74 41.20 51.99 -13.59 41.35 51.84 -12.08 3 0 19.59-999 ?-999 ?-999 ? CA CA C 98 mASP~C 63 43.34 51.05 -14.06 42.86 50.27 -13.66 44.88 51.11 -15.96 45.96 51.40 -16.45 44.74 50.99 -14.46 45.34 49.70 -13.94 2 0 22.61-999 ?-999 ?-999 ? CA CA C 98 mGLU~C 64 43.78 50.89 -16.68 43.01 50.52 -16.16 43.77 52.68 -18.31 44.69 53.18 -18.96 43.74 51.18 -18.10 42.51 50.57 -18.79 2 0 23.78-999 ?-999 ?-999 ? CA CA C 98 mILE~C 65 42.78 53.39 -17.76 42.06 52.82 -17.36 44.10 55.42 -17.35 44.70 56.23 -18.06 42.75 54.86 -17.76 41.67 55.38 -16.76 3 0 20.85-999 ?-999 ?-999 ? CA CA C 98 mTHR~C 66 44.56 54.95 -16.19 44.02 54.21 -15.79 46.97 55.37 -16.48 47.72 56.33 -16.65 45.74 55.48 -15.57 45.93 54.87 -14.16 2 0 21.06-999 ?-999 ?-999 ? CA CA C 98 mARG~C 67 47.16 54.21 -17.09 46.58 53.45 -16.78 47.78 54.85 -19.43 48.65 55.50 -20.00 48.15 54.08 -18.15 48.44 52.63 -18.47 2 0 24.79-999 ?-999 ?-999 ? CA CA C 98 mALA~C 68 46.52 54.78 -19.88 45.91 54.24 -19.30 46.49 56.95 -21.05 46.94 57.55 -22.04 46.11 55.47 -21.11 44.63 55.32 -21.36 2 0 24.16-999 ?-999 ?-999 ? CA CA D 98 mILE~C 69 46.30 57.52 -19.86 45.94 56.91 -19.16 48.09 59.21 -19.80 48.47 60.15 -20.50 46.60 58.91 -19.62 46.07 59.34 -18.24 3 0 21.56-999 ?-999 ?-999 ? CA CA D 98 mGLU~C 70 48.93 58.41 -19.18 48.53 57.63 -18.70 50.91 58.51 -20.65 51.87 59.19 -21.02 50.35 58.69 -19.24 51.07 57.85 -18.20 2 0 24.30-999 ?-999 ?-999 ? CA CA D 98 mSER~C 71 50.29 57.61 -21.43 49.59 57.09 -20.94 50.55 58.72 -23.59 50.69 58.77 -24.80 50.59 57.41 -22.86 49.54 56.53 -23.54 2 0 26.28-999 ?-999 ?-999 ? CA CA D 98 mTYR.C 72 50.30 59.78 -22.83 50.25 59.59 -21.85 51.01 62.13 -22.72 50.79 63.33 -22.89 50.13 61.09 -23.39 48.68 61.46 -23.26 3 0 24.00-999 ?-999 ?-999 ? CA CA D 98 mGLY.C 73 52.01 61.66 -21.98 52.12 60.66 -22.03 52.03 63.34 -20.20 52.29 64.52 -20.03 52.87 62.51 -21.16-999.99-999.99-999.99 1 0 24.73-999 ?-999 ?-999 ? CA CA D 98 mGLY.C 74 51.00 62.71 -19.63 50.92 61.75 -19.88 50.24 62.68 -17.37 50.60 61.52 -17.36 50.10 63.37 -18.70-999.99-999.99-999.99 1 0 21.35-999 ?-999 ?-999 ? CA CA D 98 mSER^C 75 49.97 63.37 -16.26 49.59 64.28 -16.40 49.21 62.93 -13.81 48.92 64.03 -13.37 50.25 62.78 -14.95 51.60 63.26 -14.46 2 0 21.29-999 ?-999 ?-999 ? CA CA D 98 mILE^C 76 48.69 61.80 -13.32 49.04 60.96 -13.73 48.32 62.37 -11.02 49.31 61.85 -10.56 47.69 61.82 -12.26 47.12 60.40 -12.02 3 0 18.51-999 ?-999 ?-999 ? CA CA C 98 mHIS^C 77 47.76 63.44 -10.49 47.02 63.85 -11.03 47.43 63.33 -8.07 48.00 63.03 -7.02 48.21 63.95 -9.21 48.07 65.47 -9.15 3 0 16.08-999 ?-999 ?-999 ? CA CA B 99 mSER^C 78 46.12 63.17 -8.28 45.80 63.48 -9.18 43.93 62.14 -7.84 43.42 62.78 -8.77 45.26 62.58 -7.26 45.04 63.56 -6.09 2 0 -14.52-999 ?-999 ?-999 ? CA CA C 98s mVAL^C 79 43.38 61.05 -7.30 43.99 60.58 -6.66 41.06 61.31 -6.71 41.07 61.04 -5.50 42.01 60.58 -7.63 41.76 59.09 -7.30 3 0 12.40-999 ?-999 ?-999 ? CA CA C 98 mASP^C 80 40.24 62.21 -7.26 40.25 62.24 -8.26 38.16 62.35 -5.92 37.78 62.50 -4.76 39.41 63.06 -6.40 39.02 64.35 -7.11 2 0 8.78-999 ?-999 ?-999 ? CA CA C 98 mGLU^C 81 37.54 61.58 -6.80 38.00 61.49 -7.68 36.12 59.65 -7.29 36.51 59.61 -8.46 36.29 60.92 -6.48 35.11 61.87 -6.74 2 0 7.53-999 ?-999 ?-999 ? CA CA C 98 mVAL^C 82 35.55 58.62 -6.66 35.39 58.80 -5.69 33.78 56.92 -6.94 33.40 57.01 -5.78 35.18 57.37 -7.32 36.16 56.25 -6.96 3 0 10.15-999 ?-999 ?-999 ? CA CA C 98 mVAL^C 83 33.01 56.44 -7.93 33.45 56.53 -8.83 31.53 54.42 -8.28 31.92 54.13 -9.44 31.66 55.85 -7.72 30.55 56.75 -8.31 3 0 11.02-999 ?-999 ?-999 ? CA CA C 98 mALA^C 84 30.96 53.53 -7.46 30.63 53.91 -6.60 29.49 51.50 -7.47 28.86 51.84 -6.46 30.83 52.12 -7.83 31.94 51.31 -7.20 2 0 14.68-999 ?-999 ?-999 ? CA CA C 98 mGLY.C 85 29.07 50.56 -8.30 29.64 50.41 -9.11 26.79 49.99 -9.07 27.01 50.54 -10.15 27.86 49.81 -8.02-999.99-999.99-999.99 1 0 17.34-999 ?-999 ?-999 ? CA CA C 98 mARG.C 86 25.62 49.49 -8.71 25.58 49.17 -7.76 24.00 50.78 -10.01 23.69 50.96 -11.17 24.49 49.40 -9.60 23.42 48.57 -8.89 2 0 19.08-999 ?-999 ?-999 ? CA CA C 98 mTHR.C 87 23.96 51.74 -9.08 24.33 51.45 -8.19 24.32 54.26 -8.88 25.10 54.10 -7.95 23.42 53.10 -9.34 21.98 53.26 -8.75 2 0 16.30-999 ?-999 ?-999 ? CA CA C 98 mMETC 88 24.15 55.43 -9.52 23.30 55.44 -10.06 24.95 57.47 -8.25 24.23 58.47 -8.31 25.08 56.58 -9.46 24.86 57.49 -10.68 2 0 12.74-999 ?-999 ?-999 ? CA CA C 98 mVAL.C 89 25.67 57.16 -7.18 26.29 56.38 -7.31 26.39 59.17 -5.91 27.59 59.10 -6.11 25.52 57.92 -5.94 25.86 57.07 -4.70 3 0 10.48-999 ?-999 ?-999 ? CA CA C 98 mGLU.C 90 25.77 60.31 -5.62 24.78 60.21 -5.55 26.92 61.80 -3.98 26.32 61.24 -3.08 26.50 61.57 -5.43 25.65 62.74 -5.89 2 0 7.02-999 ?-999 ?-999 ? CA CA C 98 mGLU.C 91 27.93 62.63 -3.76 28.42 62.93 -4.59 27.12 63.81 -1.74 26.47 64.66 -2.38 28.27 63.04 -2.40 29.53 63.91 -2.39 2 0 -5.13-999 ?-999 ?-999 ? CA CA C 98s mVAL.C 92 26.85 63.50 -0.47 27.29 62.67 -0.14 26.82 65.29 1.17 27.89 64.90 1.64 25.96 64.35 0.33 25.01 63.54 1.24 3 0 6.14-999 ?-999 ?-999 ? CA CA B 100 mTHR.C 93 26.37 66.53 1.33 25.49 66.73 0.90 26.75 67.46 3.54 25.75 66.86 3.89 27.15 67.50 2.09 26.91 68.89 1.56 2 0 -4.74-999 ?-999 ?-999 ? CA CA B 100s mTHR.C 94 27.53 68.12 4.38 28.30 68.59 3.94 28.31 69.05 6.49 29.30 69.45 5.85 27.27 68.15 5.81 27.26 66.69 6.37 2 0 4.21-999 ?-999 ?-999 ? CA CA B 100 mPRO.C 95 28.11 69.43 7.75 27.16 69.41 8.06 30.21 68.61 8.84 29.86 67.53 9.40 29.27 69.83 8.56 28.64 70.42 9.84 3 0 7.48-999 ?-999 ?-999 ? CA CA B 100 mALA.D 3 25.25 60.51 -30.22 24.46 59.94 -30.45 27.76 60.57 -29.75 27.82 59.58 -29.03 26.44 61.36 -29.88 26.16 62.15 -28.60 2 0 20.94-999 ?-999 ?-999 ? CA CA D 98 mLYS.D 4 28.81 61.01 -30.42 28.61 61.73 -31.09 31.27 61.50 -30.35 31.04 62.62 -30.89 30.15 60.46 -30.16 30.42 59.25 -31.05 2 0 21.03-999 ?-999 ?-999 ? CA CA D 98 mGLY.D 5 32.48 61.13 -29.94 32.56 60.18 -29.63 33.16 63.36 -29.26 32.41 63.30 -28.27 33.60 62.07 -29.95-999.99-999.99-999.99 1 0 19.85-999 ?-999 ?-999 ? CA CA D 98 mLEU^D 6 33.58 64.52 -29.79 34.09 64.42 -30.64 31.84 66.29 -29.27 31.29 66.29 -30.38 33.30 65.82 -29.13 34.29 66.92 -29.55 3 0 17.14-999 ?-999 ?-999 ? CA CA D 98 mILE^D 7 31.25 66.67 -28.14 31.88 66.78 -27.37 29.47 68.27 -27.44 28.38 68.79 -27.62 29.81 66.90 -28.05 29.05 65.68 -27.34 3 0 15.80-999 ?-999 ?-999 ? CA CA D 98 mARG^D 8 30.44 68.84 -26.73 31.26 68.28 -26.62 31.68 70.77 -25.94 32.55 70.10 -25.38 30.30 70.18 -26.17 29.52 70.13 -24.85 2 0 12.80-999 ?-999 ?-999 ? CA CA D 98 mILE^D 9 31.87 72.01 -26.39 31.07 72.40 -26.83 32.97 74.13 -25.71 32.13 74.91 -26.20 33.16 72.71 -26.22 33.95 72.76 -27.55 3 0 12.30-999 ?-999 ?-999 ? CA CA D 98 mVAL^D 10 33.77 74.47 -24.72 34.46 73.78 -24.48 34.95 76.49 -24.18 36.01 76.01 -23.73 33.63 75.75 -24.05 33.24 75.58 -22.56 3 0 10.33-999 ?-999 ?-999 ? CA CA D 98 mLEU^D 11 34.91 77.64 -24.82 34.02 77.96 -25.15 36.09 79.84 -24.93 35.09 80.41 -25.37 36.19 78.32 -24.97 36.92 77.80 -26.21 3 0 12.54-999 ?-999 ?-999 ? CA CA D 98 mASP^D 12 37.10 80.51 -24.36 37.86 79.95 -24.03 37.95 82.56 -25.25 39.11 82.22 -25.32 37.03 81.96 -24.26 37.32 82.49 -22.86 2 0 -13.94-999 ?-999 ?-999 ? CA CA E 100s mILE^D 13 37.40 83.45 -26.04 36.45 83.70 -25.83 38.09 85.51 -27.03 37.07 86.09 -26.60 38.14 83.99 -27.14 37.62 83.45 -28.51 3 0 16.28-999 ?-999 ?-999 ? CA CA E 100 mLEU^D 14 39.23 86.12 -27.36 40.00 85.49 -27.49 38.92 87.96 -28.92 39.17 87.25 -29.88 39.38 87.55 -27.51 40.85 87.91 -27.32 3 0 16.90-999 ?-999 ?-999 ? CA CA E 98 mLYS^D 15 38.31 89.13 -29.04 38.27 89.68 -28.21 37.67 91.07 -30.46 37.24 91.80 -29.57 37.75 89.54 -30.30 36.37 88.94 -30.41 2 0 16.11-999 ?-999 ?-999 ? CA CA E 98 mPRO^D 16 38.12 91.57 -31.61 38.69 90.94 -32.13 36.28 93.18 -31.87 35.54 92.22 -31.86 37.77 92.93 -32.04 38.10 92.89 -33.54 3 0 16.06-999 ?-999 ?-999 ? CA CA E 98 mHIS.D 17 35.87 94.43 -31.75 36.58 95.13 -31.75 33.67 94.23 -32.83 32.54 93.81 -32.66 34.46 94.73 -31.61 34.22 96.20 -31.41 3 0 13.31-999 ?-999 ?-999 ? CA CA E 98 mGLU.D 18 34.26 94.23 -34.03 35.15 94.69 -34.04 34.28 92.30 -35.75 35.49 92.17 -35.73 33.62 93.60 -35.23 33.46 94.57 -36.40 2 0 16.21-999 ?-999 ?-999 ? CA CA E 98 mPRO.D 19 33.47 91.34 -36.19 33.94 90.52 -36.50 31.40 91.46 -34.82 32.03 91.07 -33.81 32.02 91.51 -36.22 31.54 90.33 -37.07 3 0 17.08-999 ?-999 ?-999 ? CA CA E 98 mILE~D 20 30.16 91.89 -34.79 29.84 92.24 -35.67 29.13 90.40 -33.17 29.63 89.46 -33.79 29.32 91.87 -33.62 28.01 92.61 -34.02 3 0 13.96-999 ?-999 ?-999 ? CA CA E 98 mILE~D 21 28.45 90.21 -32.05 27.99 91.01 -31.68 27.27 88.00 -31.97 27.48 86.80 -32.14 28.41 88.88 -31.44 28.54 88.91 -29.87 3 0 13.40-999 ?-999 ?-999 ? CA CA E 98 mPRO~D 22 26.09 88.55 -32.25 25.98 89.52 -32.04 25.64 87.12 -34.15 25.41 85.94 -34.44 25.07 87.72 -32.85 23.92 88.68 -33.11 3 0 15.27-999 ?-999 ?-999 ? CA CA E 98 mGLU~D 23 26.41 87.92 -34.88 26.55 88.84 -34.50 27.66 86.14 -35.95 27.29 85.18 -36.60 27.00 87.49 -36.13 28.03 88.49 -36.62 2 0 17.98-999 ?-999 ?-999 ? CA CA E 98 mTYR~D 24 28.64 86.10 -35.06 28.83 86.98 -34.63 28.42 83.79 -34.44 28.59 82.67 -34.90 29.38 84.91 -34.75 30.16 85.14 -33.47 3 0 17.61-999 ?-999 ?-999 ? CA CA E 100 mALA~D 25 27.41 84.10 -33.62 27.36 85.06 -33.36 25.83 82.41 -34.36 25.97 81.19 -34.52 26.48 83.08 -33.16 25.45 83.67 -32.24 2 0 15.49-999 ?-999 ?-999 ? CA CA E 100 mLYS~D 26 25.18 83.21 -35.21 25.12 84.16 -34.91 25.58 81.83 -37.19 25.32 80.65 -37.36 24.59 82.73 -36.45 24.16 83.91 -37.32 2 0 18.70-999 ?-999 ?-999 ? CA CA E 100 mTYR~D 27 26.72 82.37 -37.57 26.81 83.33 -37.30 28.15 80.28 -37.72 28.42 79.34 -38.46 27.75 81.63 -38.32 29.00 82.49 -38.55 3 0 20.86-999 ?-999 ?-999 ? CA CA E 100 mLEU~D 28 28.21 80.18 -36.40 27.93 81.02 -35.92 27.53 77.88 -35.66 27.81 76.69 -35.48 28.64 78.95 -35.75 29.25 79.24 -34.37 3 0 18.98-999 ?-999 ?-999 ? CA CA E 100 mSER~D 29 26.29 78.30 -35.83 26.16 79.29 -35.85 25.46 76.41 -37.14 24.98 75.28 -37.13 25.21 77.35 -35.96 23.88 78.06 -36.17 2 0 19.26-999 ?-999 ?-999 ? CA CA E 100 mGLU~D 30 26.21 76.88 -38.15 26.58 77.79 -37.97 27.24 74.86 -39.27 26.85 73.81 -39.81 26.45 76.14 -39.40 27.24 77.03 -40.37 2 0 22.97-999 ?-999 ?-999 ? CA CA E 100 mLEU.D 31 28.35 74.95 -38.55 28.35 75.77 -37.97 29.06 72.49 -38.44 27.95 72.17 -38.01 29.45 73.98 -38.60 30.54 74.43 -37.60 3 0 23.44-999 ?-999 ?-999 ? CA CA E 100 mARG.D 32 29.97 71.59 -38.79 30.89 71.97 -38.92 29.11 69.46 -37.73 29.87 69.07 -36.84 29.65 70.16 -38.98 30.83 69.39 -39.60 2 0 25.34-999 ?-999 ?-999 ? CA CA D 98 mGLY.D 33 27.79 69.29 -37.70 27.32 69.68 -38.49 26.83 69.42 -35.36 27.00 68.92 -34.23 27.09 68.59 -36.61-999.99-999.99-999.99 1 0 23.71-999 ?-999 ?-999 ? CA CA D 98 mVAL.D 34 26.42 70.67 -35.55 26.15 70.89 -36.48 24.98 71.83 -33.92 24.18 72.56 -34.51 26.39 71.62 -34.43 27.14 72.98 -34.76 3 0 20.64-999 ?-999 ?-999 ? CA CA E 100 mGLU.D 35 24.69 71.18 -32.79 25.44 70.64 -32.41 23.01 72.74 -31.91 21.94 73.20 -32.29 23.37 71.28 -32.19 23.22 70.36 -30.96 2 0 19.09-999 ?-999 ?-999 ? CA CA E 100 mGLY^D 36 23.92 73.50 -31.29 24.76 73.03 -31.03 24.70 75.62 -30.26 25.50 74.96 -29.58 23.63 74.92 -31.05-999.99-999.99-999.99 1 0 15.96-999 ?-999 ?-999 ? CA CA E 100 mVAL^D 37 24.69 76.95 -30.33 23.91 77.32 -30.84 25.27 78.94 -28.78 24.30 79.67 -29.07 25.74 77.79 -29.71 26.74 78.30 -30.79 3 0 13.35-999 ?-999 ?-999 ? CA CA E 100 mASN^D 38 25.97 79.07 -27.65 26.63 78.33 -27.52 27.05 80.97 -26.65 28.17 80.42 -26.65 25.78 80.15 -26.69 25.48 79.64 -25.27 2 0 9.64-999 ?-999 ?-999 ? CA CA E 100 mILE^D 39 26.87 82.30 -26.61 25.93 82.60 -26.73 27.54 84.29 -25.43 26.65 85.10 -25.72 27.97 83.21 -26.42 28.46 83.80 -27.80 3 0 9.21-999 ?-999 ?-999 ? CA CA E 100 mTHR^D 40 28.14 84.29 -24.24 28.70 83.49 -24.05 29.17 86.33 -23.34 30.29 85.91 -23.69 27.94 85.42 -23.33 27.56 85.00 -21.88 2 0 6.60-999 ?-999 ?-999 ? CA CA E 100 mLEU^D 41 28.94 87.58 -22.96 28.01 87.73 -22.63 30.63 88.76 -21.69 30.04 89.17 -20.69 29.92 88.64 -23.02 29.22 89.94 -23.32 3 0 8.83-999 ?-999 ?-999 ? CA CA E 100 mMETD 42 31.91 88.44 -21.72 32.26 88.27 -22.64 33.08 89.71 -19.93 32.67 90.00 -18.82 32.73 88.35 -20.53 34.01 87.59 -20.87 2 0 9.58-999 ?-999 ?-999 ? CA CA E 100 mGLU^D 43 33.85 90.50 -20.68 34.00 90.11 -21.59 34.69 92.54 -21.57 35.22 91.97 -22.54 34.42 91.79 -20.27 35.74 91.59 -19.51 2 0 -9.03-999 ?-999 ?-999 ? CA CA E 98s mILE.D 44 34.35 93.81 -21.60 34.12 94.23 -20.72 35.27 95.70 -22.87 34.84 96.83 -23.00 34.32 94.49 -22.86 32.86 94.81 -23.14 3 0 7.97-999 ?-999 ?-999 ? CA CA E 98 mASP.D 45 36.58 95.41 -22.74 36.73 94.45 -22.51 37.54 97.26 -24.18 36.69 96.97 -25.03 37.70 96.38 -22.91 39.10 95.69 -22.90 2 0 -10.91-999 ?-999 ?-999 ? CA CA E 98s mLYS.D 46 38.37 98.30 -24.30 39.17 98.24 -23.71 38.39 99.12 -26.67 37.69 99.59 -27.59 38.12 99.44 -25.22 38.97 100.65 -24.81 2 0 12.22-999 ?-999 ?-999 ? CA CA E 98 mGLU.D 47 39.44 98.32 -26.85 39.91 98.09 -26.01 38.99 96.67 -28.67 38.80 96.48 -29.86 39.84 97.84 -28.17 41.30 97.32 -28.09 2 0 14.83-999 ?-999 ?-999 ? CA CA E 98 mTHR^D 48 38.48 95.90 -27.72 38.14 96.37 -26.91 37.38 93.95 -27.00 36.82 94.67 -26.20 38.45 94.49 -27.89 39.82 94.00 -27.45 2 0 13.68-999 ?-999 ?-999 ? CA CA E 98 mGLU^D 49 37.10 92.66 -27.13 37.76 92.16 -27.69 36.17 90.59 -26.15 36.28 89.75 -27.04 35.94 92.06 -26.48 34.76 92.20 -27.41 2 0 11.64-999 ?-999 ?-999 ? CA CA E 98 mASN^D 50 36.26 90.29 -24.87 36.23 91.08 -24.25 35.01 88.34 -24.44 34.15 88.88 -23.76 36.39 88.92 -24.43 36.93 88.87 -23.00 2 0 12.85-999 ?-999 ?-999 ? CA CA E 98 mILE^D 51 34.76 87.30 -25.23 35.46 87.11 -25.92 33.83 85.10 -24.67 34.95 84.59 -24.92 33.53 86.54 -25.06 32.56 86.56 -26.30 3 0 11.70-999 ?-999 ?-999 ? CA CA E 100 mLYS^D 52 32.81 84.46 -24.06 32.09 85.09 -23.77 31.97 82.22 -24.91 30.86 82.59 -25.30 32.77 83.00 -23.82 32.20 82.71 -22.44 2 0 10.02-999 ?-999 ?-999 ? CA CA E 100 mVAL^D 53 32.55 81.14 -25.39 33.45 80.93 -24.99 31.53 78.92 -25.96 32.40 78.07 -25.62 31.90 80.33 -26.42 32.72 80.33 -27.74 3 0 11.68-999 ?-999 ?-999 ? CA CA E 100 mTHR^D 54 30.22 78.69 -25.95 29.67 79.50 -26.16 28.92 76.75 -26.84 27.83 77.17 -27.27 29.64 77.38 -25.65 28.72 77.38 -24.40 2 0 11.20-999 ?-999 ?-999 ? CA CA E 100 mILE^D 55 29.55 75.70 -27.33 30.31 75.37 -26.76 28.96 73.60 -28.26 29.85 72.93 -27.72 29.19 75.08 -28.57 30.38 75.33 -29.53 3 0 14.49-999 ?-999 ?-999 ? CA CA E 100 mGLN^D 56 27.75 73.11 -28.52 27.08 73.77 -28.85 26.81 71.08 -29.53 26.18 71.79 -30.32 27.49 71.68 -28.33 26.70 71.43 -27.05 2 0 15.17-999 ?-999 ?-999 ? CA CA D 98 mGLY.D 57 26.97 69.76 -29.67 27.42 69.35 -28.88 27.12 67.60 -30.93 27.62 67.06 -29.93 26.53 69.01 -30.85-999.99-999.99-999.99 1 0 18.35-999 ?-999 ?-999 ? CA CA D 98 mASN.D 58 27.06 67.00 -32.13 26.62 67.55 -32.84 28.87 65.64 -33.15 29.00 66.35 -34.16 27.58 65.65 -32.35 26.54 64.68 -32.93 2 0 20.55-999 ?-999 ?-999 ? CA CA D 98 mASP.D 59 29.80 64.83 -32.65 29.47 64.26 -31.90 31.57 66.08 -33.77 31.67 66.20 -35.00 31.17 64.75 -33.13 31.34 63.57 -34.09 2 0 21.17-999 ?-999 ?-999 ? CA CA D 98 mLEU.D 60 31.78 67.09 -32.93 31.68 66.86 -31.96 33.57 68.34 -33.81 34.36 67.64 -33.18 32.12 68.40 -33.43 31.86 69.44 -32.35 3 0 20.15-999 ?-999 ?-999 ? CA CA D 98 mASP~D 61 33.93 69.05 -34.88 33.19 69.57 -35.31 36.00 70.29 -34.81 35.63 71.42 -35.11 35.29 69.06 -35.36 35.32 69.01 -36.89 2 0 22.10-999 ?-999 ?-999 ? CA CA D 98 mPHE~D 62 37.01 70.05 -33.98 37.22 69.08 -33.89 38.44 72.09 -34.21 38.37 73.31 -34.03 37.73 71.12 -33.27 38.74 70.49 -32.29 3 0 20.25-999 ?-999 ?-999 ? CA CA D 98 mASP~D 63 39.14 71.53 -35.21 39.06 70.54 -35.24 39.07 73.17 -37.03 39.46 74.28 -37.37 39.94 72.30 -36.16 40.78 71.36 -37.02 2 0 23.54-999 ?-999 ?-999 ? CA CA D 98 mGLU~D 64 37.90 72.63 -37.40 37.81 71.67 -37.15 36.56 74.63 -37.34 36.52 75.70 -37.91 36.87 73.37 -38.10 35.57 72.55 -38.17 2 0 24.56-999 ?-999 ?-999 ? CA CA D 98 mILE~D 65 36.36 74.47 -36.03 36.58 73.56 -35.68 36.87 76.65 -35.00 36.60 77.81 -35.32 35.85 75.56 -35.20 35.39 75.03 -33.82 3 0 21.58-999 ?-999 ?-999 ? CA CA D 98 mTHR~D 66 38.03 76.29 -34.48 38.13 75.31 -34.29 39.20 78.15 -35.43 39.08 79.37 -35.32 39.06 77.27 -34.21 40.40 76.62 -33.80 2 0 21.65-999 ?-999 ?-999 ? CA CA D 98 mARG~D 67 39.39 77.52 -36.60 39.40 76.52 -36.50 38.34 79.03 -38.26 38.50 80.10 -38.83 39.55 78.19 -37.89 39.85 77.20 -39.02 2 0 25.39-999 ?-999 ?-999 ? CA CA D 98 mALA~D 68 37.14 78.56 -37.96 37.13 77.65 -37.55 36.03 80.70 -37.45 35.65 81.75 -37.99 35.95 79.37 -38.21 34.68 78.60 -37.86 2 0 23.67-999 ?-999 ?-999 ? CA CA E 100 mILE~D 69 36.53 80.64 -36.20 36.83 79.72 -35.96 37.75 82.81 -35.67 37.55 84.03 -35.60 36.64 81.81 -35.30 36.84 81.39 -33.81 3 0 21.22-999 ?-999 ?-999 ? CA CA E 100 mGLU~D 70 38.92 82.28 -36.03 38.96 81.28 -36.01 39.61 83.82 -37.65 39.51 85.03 -37.66 40.03 83.09 -36.42 41.22 82.23 -36.74 2 0 24.07-999 ?-999 ?-999 ? CA CA E 100 mSER~D 71 39.33 83.06 -38.70 39.46 82.08 -38.54 37.86 84.68 -39.69 37.63 85.53 -40.52 38.85 83.61 -39.96 38.14 82.54 -40.77 2 0 26.15-999 ?-999 ?-999 ? CA CA E 98 mTYR.D 72 37.23 84.64 -38.52 37.53 83.91 -37.90 36.69 86.95 -37.64 35.94 87.91 -37.59 36.20 85.61 -38.22 35.08 84.97 -37.38 3 0 22.70-999 ?-999 ?-999 ? CA CA E 98 mGLY.D 73 37.97 87.00 -37.25 38.50 86.21 -37.53 38.92 87.70 -35.07 39.87 88.24 -34.47 38.53 88.12 -36.49-999.99-999.99-999.99 1 0 21.35-999 ?-999 ?-999 ? CA CA E 98 mGLY.D 74 38.19 86.73 -34.53 37.46 86.37 -35.10 39.81 85.55 -33.05 40.47 85.25 -34.05 38.47 86.25 -33.19-999.99-999.99-999.99 1 0 19.96-999 ?-999 ?-999 ? CA CA E 98 mSER^D 75 40.17 85.27 -31.80 39.49 85.54 -31.12 41.20 83.85 -30.17 40.55 84.34 -29.26 41.43 84.66 -31.44 42.46 85.77 -31.22 2 0 21.53-999 ?-999 ?-999 ? CA CA E 100 mILE^D 76 41.71 82.62 -30.10 42.33 82.39 -30.84 42.35 81.78 -27.84 43.51 81.41 -28.00 41.35 81.71 -28.99 41.19 80.22 -29.50 3 0 19.30-999 ?-999 ?-999 ? CA CA D 98 mHIS^D 77 41.90 82.23 -26.67 40.94 82.52 -26.65 42.91 80.93 -24.78 44.01 80.43 -24.54 42.80 82.25 -25.52 42.49 83.38 -24.55 3 0 17.85-999 ?-999 ?-999 ? CA CA D 98 mSER^D 78 41.80 80.34 -24.39 40.96 80.88 -24.48 40.71 78.11 -24.25 39.69 78.61 -24.70 41.89 78.98 -23.88 42.19 78.94 -22.36 2 0 -14.85-999 ?-999 ?-999 ? CA CA D 98s mVAL^D 79 40.89 76.80 -24.10 41.85 76.52 -24.04 39.44 75.70 -22.57 40.24 75.14 -21.81 39.77 75.88 -24.04 40.12 74.51 -24.67 3 0 12.81-999 ?-999 ?-999 ? CA CA D 98 mASP^D 80 38.28 76.16 -22.15 37.68 76.56 -22.85 37.37 74.71 -20.38 37.65 74.19 -19.30 37.95 76.07 -20.74 37.08 77.27 -20.31 2 0 9.21-999 ?-999 ?-999 ? CA CA D 98 mGLU^D 81 36.62 74.12 -21.32 36.52 74.65 -22.16 35.49 72.08 -22.34 35.05 72.71 -23.31 36.00 72.80 -21.10 34.89 72.93 -20.09 2 0 8.16-999 ?-999 ?-999 ? CA CA D 98 mVAL^D 82 35.55 70.74 -22.30 35.96 70.40 -21.45 34.33 68.61 -22.84 34.63 68.12 -21.74 35.08 69.83 -23.36 36.23 69.27 -24.16 3 0 10.59-999 ?-999 ?-999 ? CA CA D 98 mVAL^D 83 33.39 68.10 -23.64 33.23 68.65 -24.47 32.68 65.97 -24.57 32.29 66.39 -25.68 32.65 66.87 -23.33 31.18 67.11 -22.93 3 0 11.63-999 ?-999 ?-999 ? CA CA D 98 mALA^D 84 33.17 64.75 -24.36 33.42 64.56 -23.41 32.74 62.47 -24.96 33.12 61.99 -23.88 33.30 63.78 -25.43 34.73 63.60 -25.79 2 0 15.25-999 ?-999 ?-999 ? CA CA D 98 mGLY^D 85 31.84 61.90 -25.77 31.66 62.42 -26.60 29.71 60.50 -25.80 29.11 61.36 -26.47 31.19 60.63 -25.46-999.99-999.99-999.99 1 0 17.48-999 ?-999 ?-999 ? CA CA D 98 mARG.D 86 29.14 59.39 -25.33 29.77 58.85 -24.77 26.76 59.90 -24.81 25.69 60.21 -25.32 27.74 58.99 -25.56 27.57 57.52 -25.13 2 0 19.28-999 ?-999 ?-999 ? CA CA D 98 mTHR.D 87 27.14 60.33 -23.60 28.02 59.97 -23.29 27.11 62.43 -22.25 28.32 62.32 -22.03 26.32 61.24 -22.82 25.56 60.45 -21.73 2 0 16.39-999 ?-999 ?-999 ? CA CA D 98 mMETD 88 26.41 63.55 -22.05 25.47 63.47 -22.38 27.37 64.62 -19.98 26.58 64.86 -19.09 26.93 64.79 -21.42 25.82 65.86 -21.33 2 0 12.75-999 ?-999 ?-999 ? CA CA D 98 mVAL.D 89 28.61 64.26 -19.71 29.16 63.95 -20.49 29.42 65.81 -17.96 30.35 66.39 -18.50 29.08 64.35 -18.34 30.29 63.46 -18.10 3 0 10.82-999 ?-999 ?-999 ? CA CA D 98 mGLU.D 90 28.63 66.39 -17.05 27.79 65.87 -16.88 30.14 67.46 -15.44 30.46 66.34 -15.07 28.97 67.65 -16.36 27.82 68.09 -15.50 2 0 7.28-999 ?-999 ?-999 ? CA CA D 98 mGLU.D 91 30.78 68.54 -15.03 30.41 69.41 -15.36 31.48 68.14 -12.74 30.57 68.81 -12.25 31.94 68.42 -14.16 32.73 69.70 -14.22 2 0 -5.40-999 ?-999 ?-999 ? CA CA D 98s mVAL.D 92 32.08 67.16 -12.06 32.75 66.61 -12.56 32.72 67.63 -9.77 33.92 67.40 -9.88 31.69 66.97 -10.66 31.29 65.49 -10.23 3 0 6.17-999 ?-999 ?-999 ? CA CA C 98 mTHR.D 93 32.18 68.48 -8.91 31.18 68.41 -8.86 33.28 68.84 -6.73 32.52 68.06 -6.16 32.93 69.42 -8.12 32.13 70.74 -8.06 2 0 -4.90-999 ?-999 ?-999 ? CA CA C 98s mTHR.D 94 34.43 69.25 -6.20 34.79 70.06 -6.67 36.17 69.63 -4.54 36.68 70.46 -5.33 35.12 68.61 -5.07 35.83 67.28 -5.55 2 0 4.26-999 ?-999 ?-999 ? CA CA C 98 mPRO.D 95 36.51 69.58 -3.24 35.95 68.98 -2.68 38.96 70.07 -3.50 39.41 68.90 -3.50 37.64 70.40 -2.75 37.72 70.04 -1.25 3 0 7.53-999 ?-999 ?-999 ? CA CA C 98 mALA.E 3 13.59 75.09 -35.19 13.09 74.26 -35.43 15.73 76.46 -35.47 16.52 75.50 -35.47 14.34 76.34 -34.83 14.44 76.50 -33.29 2 0 21.32-999 ?-999 ?-999 ? CA CA E 100 mLYS.E 4 16.02 77.63 -36.04 15.24 78.25 -36.10 17.74 79.46 -36.37 16.87 80.34 -36.37 17.37 77.97 -36.51 17.67 77.42 -37.93 2 0 20.96-999 ?-999 ?-999 ? CA CA E 100 mGLY.E 5 19.04 79.72 -36.22 19.63 78.92 -36.24 19.26 81.65 -34.66 19.41 80.96 -33.63 19.53 81.07 -36.04-999.99-999.99-999.99 1 0 19.20-999 ?-999 ?-999 ? CA CA E 100 mLEU^E 6 18.84 82.91 -34.64 18.52 83.26 -35.52 17.67 83.47 -32.54 16.63 84.11 -32.70 18.86 83.70 -33.40 19.02 85.20 -33.68 3 0 16.72-999 ?-999 ?-999 ? CA CA E 100 mILE^E 7 17.84 82.56 -31.59 18.78 82.22 -31.51 16.65 82.83 -29.42 15.56 82.88 -28.83 16.75 82.10 -30.75 16.74 80.53 -30.61 3 0 15.36-999 ?-999 ?-999 ? CA CA E 100 mARG^E 8 17.77 83.42 -28.98 18.55 83.28 -29.59 18.79 85.37 -27.85 19.87 85.24 -28.44 17.84 84.20 -27.71 18.26 83.31 -26.53 2 0 12.15-999 ?-999 ?-999 ? CA CA E 100 mILE^E 9 18.37 86.52 -27.33 17.50 86.45 -26.86 18.93 88.52 -26.14 17.80 88.72 -25.70 19.13 87.76 -27.44 18.58 88.57 -28.60 3 0 11.92-999 ?-999 ?-999 ? CA CA E 100 mVAL^E 10 20.02 88.94 -25.51 20.88 88.74 -25.98 20.68 90.91 -24.35 21.88 90.87 -24.59 19.91 89.63 -24.21 20.58 88.86 -23.03 3 0 10.03-999 ?-999 ?-999 ? CA CA E 100 mLEU^E 11 20.04 92.04 -24.19 19.05 92.01 -24.01 20.43 94.26 -23.31 19.26 94.37 -22.98 20.83 93.22 -24.30 20.79 93.76 -25.71 3 0 7.99-999 ?-999 ?-999 ? CA CA E 98 mASP^E 12 21.44 95.01 -22.83 22.34 94.74 -23.16 21.14 97.43 -22.66 22.01 97.71 -23.48 21.20 96.12 -21.89 22.17 96.10 -20.66 2 0 -5.95-999 ?-999 ?-999 ? CA CA E 98s mILE^E 13 20.06 98.18 -22.45 19.42 97.80 -21.79 19.54 100.56 -22.20 18.77 100.39 -21.25 19.87 99.44 -23.15 18.75 99.36 -24.24 3 0 7.93-999 ?-999 ?-999 ? CA CA E 98 mLEU^E 14 20.13 101.72 -22.46 20.89 101.65 -23.10 18.40 103.46 -22.55 18.23 103.23 -23.75 19.67 102.96 -21.85 20.76 104.01 -21.96 3 0 9.57-999 ?-999 ?-999 ? CA CA E 98 mLYS^E 15 17.57 104.20 -21.82 17.90 104.41 -20.90 15.77 105.79 -21.43 16.14 105.85 -20.25 16.28 104.65 -22.32 15.35 103.45 -22.28 2 0 13.03-999 ?-999 ?-999 ? CA CA E 99 mPRO.E 16 14.97 106.72 -21.94 14.82 106.66 -22.93 13.20 107.15 -20.35 12.72 106.10 -20.78 14.38 107.75 -21.07 13.91 108.82 -22.05 3 0 13.11-999 ?-999 ?-999 ? CA CA E 99 mHIS.E 17 12.73 107.78 -19.28 13.24 108.60 -19.03 10.40 106.95 -19.46 9.47 106.24 -19.06 11.56 107.28 -18.53 11.11 108.31 -17.51 3 0 13.05-999 ?-999 ?-999 ? CA CA F 98 mGLU.E 18 10.47 107.47 -20.69 11.32 107.98 -20.84 9.82 106.52 -22.96 10.96 106.56 -23.43 9.43 107.33 -21.73 8.90 108.70 -22.15 2 0 16.15-999 ?-999 ?-999 ? CA CA F 98 mPRO.E 19 8.88 105.73 -23.46 9.11 105.34 -24.35 7.80 104.41 -21.62 8.79 103.67 -21.59 7.63 105.47 -22.73 6.68 104.99 -23.83 3 0 16.85-999 ?-999 ?-999 ? CA CA F 98 mILE~E 20 6.83 104.36 -20.71 6.18 105.12 -20.79 7.14 101.94 -20.22 6.75 101.53 -21.30 6.73 103.32 -19.68 5.30 103.30 -19.07 3 0 13.87-999 ?-999 ?-999 ? CA CA F 98 mILE~E 21 7.94 101.21 -19.46 8.10 101.61 -18.56 7.54 98.90 -20.51 7.93 98.22 -21.48 8.51 99.95 -19.93 9.56 99.36 -18.89 3 0 13.42-999 ?-999 ?-999 ? CA CA F 98 mPRO~E 22 6.31 98.74 -19.98 6.10 99.33 -19.21 5.06 97.96 -22.01 4.80 96.99 -22.71 5.36 97.75 -20.53 4.09 97.97 -19.69 3 0 15.41-999 ?-999 ?-999 ? CA CA F 98 mGLU~E 23 5.13 99.22 -22.47 5.21 99.91 -21.75 6.12 98.84 -24.74 5.74 98.20 -25.73 5.08 99.56 -23.89 5.25 101.06 -24.12 2 0 18.29-999 ?-999 ?-999 ? CA CA F 98 mTYR~E 24 7.41 98.97 -24.37 7.53 99.56 -23.57 8.39 96.80 -25.12 8.78 96.17 -26.09 8.53 98.32 -25.08 9.86 98.58 -24.39 3 0 18.01-999 ?-999 ?-999 ? CA CA G 98 mALA~E 25 7.88 96.22 -24.02 7.73 96.85 -23.27 6.37 94.43 -24.85 6.47 93.57 -25.74 7.57 94.79 -23.95 7.28 94.39 -22.52 2 0 15.93-999 ?-999 ?-999 ? CA CA G 98 mLYS~E 26 5.26 95.13 -24.59 5.36 95.75 -23.81 4.32 95.09 -26.82 3.80 94.29 -27.60 4.02 95.02 -25.34 3.05 96.14 -24.91 2 0 19.03-999 ?-999 ?-999 ? CA CA G 98 mTYR~E 27 5.20 96.01 -27.19 5.51 96.61 -26.46 6.58 94.97 -28.99 6.16 94.09 -29.71 5.66 96.12 -28.57 6.32 97.48 -28.81 3 0 20.99-999 ?-999 ?-999 ? CA CA G 98 mLEU~E 28 7.83 94.96 -28.52 8.02 95.71 -27.89 8.28 92.51 -28.91 8.92 91.60 -29.47 8.82 93.94 -28.92 10.09 94.04 -28.07 3 0 19.27-999 ?-999 ?-999 ? CA CA G 98 mSER~E 29 7.13 92.30 -28.28 6.79 93.08 -27.76 6.07 90.76 -29.82 6.35 89.68 -30.34 6.43 91.02 -28.37 5.17 91.03 -27.52 2 0 19.18-999 ?-999 ?-999 ? CA CA G 98 mGLU~E 30 5.50 91.79 -30.45 5.47 92.61 -29.87 5.93 91.51 -32.96 5.50 91.15 -34.03 4.95 91.78 -31.82 4.23 93.10 -32.14 2 0 22.99-999 ?-999 ?-999 ? CA CA G 98 mLEU.E 31 7.23 91.73 -32.74 7.45 92.04 -31.82 8.27 90.12 -34.40 7.65 89.20 -33.89 8.23 91.52 -33.80 9.63 91.89 -33.31 3 0 23.45-999 ?-999 ?-999 ? CA CA E 98 mARG.E 32 9.03 89.98 -35.49 9.57 90.79 -35.71 9.78 87.57 -35.60 11.01 87.54 -35.50 9.06 88.74 -36.28 9.64 89.01 -37.68 2 0 24.82-999 ?-999 ?-999 ? CA CA E 100 mGLY.E 33 9.00 86.60 -35.14 8.02 86.80 -35.17 9.76 85.28 -33.15 10.23 84.27 -32.64 9.56 85.34 -34.65-999.99-999.99-999.99 1 0 22.81-999 ?-999 ?-999 ? CA CA E 100 mVAL^E 34 9.40 86.36 -32.45 9.07 87.11 -33.02 8.44 85.54 -30.30 7.25 85.76 -30.46 9.49 86.43 -30.99 9.36 87.91 -30.49 3 0 20.32-999 ?-999 ?-999 ? CA CA G 98 mGLU^E 35 8.89 84.54 -29.54 9.87 84.36 -29.64 7.61 84.68 -27.49 6.46 85.13 -27.40 8.01 83.77 -28.67 8.70 82.49 -28.17 2 0 19.17-999 ?-999 ?-999 ? CA CA G 98 mGLY^E 36 8.58 84.96 -26.61 9.45 84.50 -26.82 9.42 86.98 -25.39 10.49 86.90 -26.03 8.39 85.86 -25.46-999.99-999.99-999.99 1 0 15.75-999 ?-999 ?-999 ? CA CA G 98 mVAL^E 37 9.07 88.04 -24.66 8.11 88.07 -24.40 10.00 89.38 -22.79 8.92 89.53 -22.21 10.07 89.04 -24.27 10.07 90.36 -25.16 3 0 13.73-999 ?-999 ?-999 ? CA CA G 98 mASN^E 38 11.19 89.50 -22.19 11.96 89.30 -22.81 12.24 91.12 -20.69 13.29 91.24 -21.34 11.38 89.86 -20.80 11.98 88.68 -20.03 2 0 10.11-999 ?-999 ?-999 ? CA CA G 98 mILE^E 39 11.76 92.06 -19.88 10.85 91.87 -19.51 12.56 93.38 -18.08 11.55 93.61 -17.43 12.49 93.27 -19.58 11.74 94.52 -20.14 3 0 9.69-999 ?-999 ?-999 ? CA CA G 98 mTHR^E 40 13.74 93.23 -17.49 14.49 92.89 -18.06 14.45 94.96 -15.90 15.24 95.40 -16.71 13.82 93.57 -16.08 14.49 92.44 -15.22 2 0 6.90-999 ?-999 ?-999 ? CA CA G 98 mLEU^E 41 14.02 95.65 -14.86 13.31 95.20 -14.33 15.94 96.78 -13.94 16.14 96.02 -12.98 14.56 96.95 -14.52 13.69 97.65 -13.47 3 0 8.94-999 ?-999 ?-999 ? CA CA G 98 mMETE 42 16.90 97.51 -14.50 16.61 98.06 -15.28 18.43 98.53 -12.88 18.73 98.18 -11.75 18.23 97.50 -13.99 19.18 97.78 -15.13 2 0 9.61-999 ?-999 ?-999 ? CA CA G 98 mGLU^E 43 18.27 99.81 -13.22 17.88 99.91 -14.14 17.73 102.04 -12.92 17.26 101.93 -14.03 18.60 100.94 -12.35 20.09 101.32 -12.50 2 0 -6.30-999 ?-999 ?-999 ? CA CA E 99s mILE^E 44 17.48 103.08 -12.16 17.84 103.04 -11.23 17.27 105.45 -12.11 17.24 105.64 -10.91 16.73 104.18 -12.71 15.16 103.98 -12.60 3 0 6.12-999 ?-999 ?-999 ? CA CA E 99 mASP.E 45 17.83 106.26 -13.01 17.75 105.90 -13.94 17.50 108.63 -12.93 16.37 108.36 -13.35 18.52 107.51 -12.72 19.73 107.69 -13.65 2 0 -4.59-999 ?-999 ?-999 ? CA CA E 99s mLYS.E 46 17.89 109.87 -12.63 18.86 109.95 -12.42 16.31 111.25 -13.98 15.14 111.58 -14.12 16.93 111.01 -12.61 17.60 112.32 -12.11 2 0 7.73-999 ?-999 ?-999 ? CA CA E 99 mGLU.E 47 17.15 111.02 -14.97 17.91 110.42 -14.73 16.66 110.47 -17.25 16.36 110.73 -18.41 17.00 111.56 -16.28 18.37 112.11 -16.66 2 0 9.56-999 ?-999 ?-999 ? CA CA E 99 mTHR.E 48 16.73 109.24 -16.77 16.65 109.15 -15.78 16.89 106.82 -16.94 16.60 106.79 -15.76 16.92 108.14 -17.67 18.24 108.34 -18.39 2 0 9.04-999 ?-999 ?-999 ? CA CA E 99 mGLU^E 49 17.22 105.74 -17.65 17.73 105.93 -18.49 17.54 103.23 -17.89 17.47 103.04 -19.11 16.84 104.40 -17.19 15.35 104.24 -17.39 2 0 8.51-999 ?-999 ?-999 ? CA CA E 99 mASN^E 50 18.20 102.41 -17.08 18.20 102.70 -16.12 17.89 100.00 -17.48 17.13 99.84 -16.50 18.85 101.22 -17.54 20.07 101.01 -16.66 2 0 8.82-999 ?-999 ?-999 ? CA CA E 99 mILE^E 51 17.89 99.17 -18.53 18.44 99.48 -19.31 17.77 96.73 -19.22 18.41 96.91 -20.25 17.14 97.90 -18.48 15.66 98.04 -18.96 3 0 10.19-999 ?-999 ?-999 ? CA CA E 98 mLYS^E 52 17.58 95.52 -18.70 17.11 95.51 -17.81 16.83 93.89 -20.17 15.71 94.15 -19.77 18.02 94.33 -19.38 18.38 93.23 -18.40 2 0 9.45-999 ?-999 ?-999 ? CA CA E 98 mVAL^E 53 17.08 93.22 -21.28 18.04 92.98 -21.41 16.32 91.52 -22.83 17.21 91.34 -23.68 16.03 92.89 -22.23 15.89 94.01 -23.30 3 0 11.38-999 ?-999 ?-999 ? CA CA G 98 mTHR^E 54 15.59 90.53 -22.34 14.94 90.78 -21.63 14.70 88.98 -23.86 13.51 89.21 -23.59 15.77 89.19 -22.83 15.62 88.14 -21.72 2 0 11.12-999 ?-999 ?-999 ? CA CA G 98 mILE^E 55 15.14 88.58 -25.04 16.13 88.55 -25.14 14.59 86.84 -26.65 15.77 86.54 -26.92 14.22 88.20 -26.09 14.11 89.29 -27.14 3 0 14.19-999 ?-999 ?-999 ? CA CA E 100 mGLN^E 56 13.55 86.01 -26.76 12.68 86.45 -26.51 12.64 84.53 -28.30 11.60 85.19 -28.26 13.62 84.64 -27.17 13.17 83.74 -26.02 2 0 14.64-999 ?-999 ?-999 ? CA CA E 100 mGLY^E 57 12.97 83.71 -29.31 13.90 83.35 -29.21 12.69 82.45 -31.49 13.70 81.79 -31.23 12.07 83.38 -30.44-999.99-999.99-999.99 1 0 17.97-999 ?-999 ?-999 ? CA CA E 100 mASN.E 58 12.10 82.37 -32.67 11.20 82.80 -32.76 13.26 82.62 -34.82 12.55 83.54 -35.23 12.80 81.68 -33.74 12.02 80.53 -34.34 2 0 20.08-999 ?-999 ?-999 ? CA CA E 100 mASP.E 59 14.48 82.36 -35.28 14.88 81.53 -34.89 14.75 84.65 -36.16 14.24 85.23 -37.12 15.16 83.19 -36.24 14.98 82.64 -37.65 2 0 20.84-999 ?-999 ?-999 ? CA CA E 100 mLEU.E 60 14.97 85.23 -34.99 15.26 84.60 -34.27 15.81 87.36 -35.64 16.95 86.94 -35.76 14.80 86.65 -34.77 15.09 86.98 -33.30 3 0 19.94-999 ?-999 ?-999 ? CA CA E 100 mASP~E 61 15.37 88.44 -36.27 14.40 88.66 -36.13 16.85 90.29 -36.20 16.12 91.11 -35.65 16.26 89.22 -37.09 15.51 89.84 -38.25 2 0 20.97-999 ?-999 ?-999 ? CA CA E 98 mPHE~E 62 18.17 90.27 -36.06 18.63 89.63 -36.68 18.65 92.62 -35.32 18.76 93.42 -34.40 18.86 91.14 -35.09 20.37 90.81 -35.01 3 0 17.42-999 ?-999 ?-999 ? CA CA E 98 mASP~E 63 18.30 92.97 -36.56 18.07 92.20 -37.15 16.87 94.99 -36.82 16.75 96.17 -36.46 18.25 94.36 -36.98 18.79 94.48 -38.40 2 0 18.57-999 ?-999 ?-999 ? CA CA E 98 mGLU~E 64 15.84 94.19 -37.07 16.08 93.31 -37.48 14.46 95.03 -35.30 14.09 96.17 -34.97 14.49 94.60 -36.77 13.52 93.44 -36.97 2 0 20.41-999 ?-999 ?-999 ? CA CA E 98 mILE~E 65 14.89 94.11 -34.44 15.27 93.30 -34.88 15.42 95.60 -32.56 14.77 96.40 -31.89 14.81 94.28 -33.01 15.50 93.09 -32.27 3 0 17.45-999 ?-999 ?-999 ? CA CA E 98 mTHR~E 66 16.68 95.79 -32.97 17.03 95.07 -33.57 16.87 98.28 -33.08 16.78 99.25 -32.32 17.47 96.96 -32.59 18.92 96.81 -33.05 2 0 15.16-999 ?-999 ?-999 ? CA CA E 98 mARG~E 67 16.46 98.27 -34.36 16.72 97.45 -34.86 14.46 99.68 -34.14 14.24 100.84 -33.75 15.71 99.36 -34.97 15.30 98.97 -36.37 2 0 18.28-999 ?-999 ?-999 ? CA CA E 98 mALA~E 68 13.67 98.64 -33.86 13.92 97.81 -34.36 12.89 99.50 -31.66 12.21 100.47 -31.32 12.54 98.71 -32.93 12.06 97.32 -32.56 2 0 18.95-999 ?-999 ?-999 ? CA CA E 98 mILE~E 69 13.96 99.12 -30.98 14.51 98.39 -31.39 14.65 101.23 -29.91 14.29 102.10 -29.09 14.25 99.78 -29.71 15.31 99.04 -28.86 3 0 15.81-999 ?-999 ?-999 ? CA CA E 98 mGLU~E 70 15.36 101.50 -31.01 15.52 100.70 -31.59 14.69 103.75 -31.57 14.59 104.82 -30.96 15.87 102.84 -31.32 16.81 102.82 -32.53 2 0 16.43-999 ?-999 ?-999 ? CA CA E 98 mSER~E 71 13.76 103.27 -32.40 13.96 102.35 -32.74 11.68 104.36 -31.59 10.70 105.11 -31.68 12.57 104.03 -32.79 11.78 103.26 -33.83 2 0 20.07-999 ?-999 ?-999 ? CA CA E 98 mTYR.E 72 12.04 103.80 -30.45 12.83 103.18 -30.53 12.13 104.99 -28.29 11.59 105.48 -27.29 11.35 104.06 -29.21 11.09 102.76 -28.49 3 0 19.16-999 ?-999 ?-999 ? CA CA E 98 mGLY.E 73 13.40 105.19 -28.64 13.72 104.60 -29.38 15.14 105.64 -26.87 15.31 106.28 -25.84 14.26 106.17 -27.98-999.99-999.99-999.99 1 0 17.31-999 ?-999 ?-999 ? CA CA E 98 mGLY.E 74 15.71 104.47 -27.07 15.41 103.98 -27.89 17.79 103.40 -26.97 17.53 103.01 -28.11 16.69 103.96 -26.13-999.99-999.99-999.99 1 0 13.59-999 ?-999 ?-999 ? CA CA E 98 mSER^E 75 19.02 103.34 -26.44 19.11 103.69 -25.51 20.76 101.54 -26.63 20.90 101.44 -25.43 20.10 102.78 -27.24 21.15 103.83 -27.58 2 0 11.11-999 ?-999 ?-999 ? CA CA E 98 mILE^E 76 21.16 100.61 -27.49 20.97 100.84 -28.44 23.23 99.62 -26.57 24.18 99.58 -27.36 21.79 99.39 -27.09 21.78 98.39 -28.28 3 0 8.53-999 ?-999 ?-999 ? CA CA E 98 mHIS^E 77 23.40 99.84 -25.26 22.56 100.02 -24.75 25.56 98.53 -24.89 26.76 98.61 -25.03 24.75 99.79 -24.64 24.70 100.06 -23.14 3 0 5.31-999 ?-999 ?-999 ? CA CA E 98 mSER^E 78 24.94 97.35 -24.91 23.98 97.38 -24.64 24.86 94.88 -25.38 23.82 94.76 -24.75 25.68 96.14 -25.30 26.85 95.87 -24.36 2 0 -4.75-999 ?-999 ?-999 ? CA CA E 98s mVAL^E 79 25.39 93.93 -26.14 26.27 94.19 -26.55 25.48 91.63 -25.46 26.65 91.28 -25.65 24.77 92.64 -26.37 24.83 92.24 -27.87 3 0 7.36-999 ?-999 ?-999 ? CA CA E 98 mASP^E 80 24.74 91.20 -24.45 23.76 91.37 -24.54 25.41 89.10 -23.60 26.29 88.41 -23.09 25.33 90.55 -23.31 24.47 90.79 -22.08 2 0 7.03-999 ?-999 ?-999 ? CA CA E 98 mGLU^E 81 24.48 88.64 -24.43 23.89 89.34 -24.85 23.38 86.97 -25.81 22.37 87.66 -25.97 24.34 87.22 -24.69 23.83 86.46 -23.47 2 0 7.77-999 ?-999 ?-999 ? CA CA E 100 mVAL^E 82 23.71 85.90 -26.53 24.48 85.39 -26.14 23.07 83.95 -27.78 24.09 83.29 -27.51 23.07 85.49 -27.75 23.82 86.14 -28.93 3 0 10.28-999 ?-999 ?-999 ? CA CA E 100 mVAL^E 83 21.91 83.39 -28.07 21.13 84.02 -28.10 21.27 81.70 -29.71 20.23 82.24 -30.12 21.80 81.95 -28.31 20.94 81.23 -27.25 3 0 11.09-999 ?-999 ?-999 ? CA CA E 100 mALA^E 84 22.02 80.88 -30.42 22.76 80.44 -29.91 21.90 79.16 -32.04 22.65 78.48 -31.32 21.77 80.63 -31.82 22.78 81.36 -32.65 2 0 14.69-999 ?-999 ?-999 ? CA CA E 100 mGLY^E 85 21.18 78.66 -33.04 20.70 79.35 -33.58 19.72 76.61 -33.05 18.72 77.31 -32.88 21.10 77.22 -33.29-999.99-999.99-999.99 1 0 17.22-999 ?-999 ?-999 ? CA CA E 100 mARG.E 86 19.71 75.29 -33.00 20.62 74.89 -32.91 17.90 74.44 -31.69 16.68 74.44 -31.54 18.50 74.49 -33.07 18.92 73.08 -33.46 2 0 18.94-999 ?-999 ?-999 ? CA CA E 100 mTHR.E 87 18.79 74.44 -30.70 19.70 74.73 -31.01 19.16 75.03 -28.29 20.33 75.36 -28.43 18.50 74.06 -29.31 18.99 72.60 -29.09 2 0 16.31-999 ?-999 ?-999 ? CA CA E 100 mMETE 88 18.40 75.47 -27.28 17.49 75.06 -27.30 20.07 76.04 -25.46 19.95 75.38 -24.42 18.84 76.45 -26.25 17.73 76.72 -25.24 2 0 12.66-999 ?-999 ?-999 ? CA CA E 100 mVAL.E 89 21.25 76.44 -25.93 21.24 76.92 -26.81 22.52 77.24 -24.09 22.37 78.43 -24.37 22.43 76.17 -25.16 23.70 76.14 -25.98 3 0 10.81-999 ?-999 ?-999 ? CA CA E 100 mGLU.E 90 22.74 76.78 -22.86 22.80 75.79 -22.81 24.34 77.74 -21.42 25.11 76.91 -21.88 22.87 77.63 -21.70 22.15 76.97 -20.55 2 0 7.49-999 ?-999 ?-999 ? CA CA E 100 mGLU.E 91 24.74 78.78 -20.68 23.98 79.33 -20.32 26.79 78.10 -19.45 26.29 77.93 -18.33 26.16 79.07 -20.44 26.31 80.51 -19.91 2 0 -5.51-999 ?-999 ?-999 ? CA CA E 100s mVAL.E 92 27.89 77.46 -19.83 28.21 77.61 -20.76 29.61 77.32 -18.01 30.57 77.86 -18.59 28.53 76.61 -18.82 28.99 75.21 -19.34 3 0 6.58-999 ?-999 ?-999 ? CA CA D 98 mTHR.E 93 29.44 77.35 -16.69 28.63 76.86 -16.36 31.60 77.17 -15.46 31.49 75.95 -15.29 30.40 78.04 -15.83 29.72 78.62 -14.56 2 0 -4.89-999 ?-999 ?-999 ? CA CA D 98s mTHR.E 94 32.74 77.85 -15.32 32.58 78.83 -15.23 35.00 78.24 -14.52 34.63 79.40 -14.35 34.08 77.27 -15.31 34.57 77.10 -16.79 2 0 4.20-999 ?-999 ?-999 ? CA CA D 98 mPRO.E 95 36.16 77.81 -14.01 36.28 76.82 -13.99 37.70 79.69 -14.65 38.68 79.36 -15.35 37.14 78.79 -13.53 38.24 77.92 -12.88 3 0 7.13-999 ?-999 ?-999 ? CA CA D 98 mALA.F 3 -2.55 83.70 -24.69 -3.53 83.53 -24.80 -0.62 85.04 -25.50 0.08 84.79 -26.49 -1.09 83.94 -24.52 -0.31 82.62 -24.69 2 0 21.55-999 ?-999 ?-999 ? CA CA G 98 mLYS.F 4 -1.04 86.27 -25.22 -1.73 86.33 -24.50 -0.56 88.65 -25.00 -1.39 88.73 -24.07 -0.53 87.43 -25.92 -1.28 87.71 -27.22 2 0 21.53-999 ?-999 ?-999 ? CA CA G 98 mGLY.F 5 0.36 89.58 -25.28 0.97 89.33 -26.04 1.16 90.57 -23.26 1.86 89.55 -23.10 0.48 90.83 -24.57-999.99-999.99-999.99 1 0 19.99-999 ?-999 ?-999 ? CA CA G 98 mLEU^F 6 0.92 91.49 -22.32 0.33 92.23 -22.64 1.08 90.13 -20.20 -0.08 89.96 -19.82 1.46 91.41 -20.95 1.02 92.63 -20.15 3 0 17.15-999 ?-999 ?-999 ? CA CA G 98 mILE^F 7 2.05 89.25 -19.96 2.94 89.46 -20.37 2.42 88.01 -17.76 2.46 86.95 -17.15 1.76 88.07 -19.15 2.04 86.78 -19.94 3 0 15.74-999 ?-999 ?-999 ? CA CA G 98 mARG^F 8 2.93 89.14 -17.26 2.80 89.93 -17.86 4.11 90.60 -15.70 4.84 91.17 -16.52 3.62 89.19 -15.95 4.81 88.21 -15.86 2 0 12.75-999 ?-999 ?-999 ? CA CA G 98 mILE^F 9 3.73 91.16 -14.57 3.14 90.60 -13.99 4.49 92.54 -12.79 3.63 92.28 -11.93 4.14 92.50 -14.24 3.02 93.50 -14.49 3 0 12.42-999 ?-999 ?-999 ? CA CA G 98 mVAL^F 10 5.73 92.92 -12.50 6.32 93.05 -13.30 6.29 94.59 -10.79 7.18 95.26 -11.29 6.18 93.12 -11.13 7.54 92.50 -10.94 3 0 10.53-999 ?-999 ?-999 ? CA CA G 98 mLEU^F 11 5.41 95.10 -9.95 4.68 94.49 -9.64 5.86 96.73 -8.07 5.30 96.06 -7.23 5.57 96.50 -9.55 4.45 97.41 -10.08 3 0 8.28-999 ?-999 ?-999 ? CA CA F 98 mASP^F 12 6.76 97.65 -7.75 7.22 98.08 -8.53 6.28 99.21 -5.90 6.37 100.27 -6.53 7.03 97.96 -6.35 8.55 98.04 -6.04 2 0 -5.88-999 ?-999 ?-999 ? CA CA F 98s mILE^F 13 5.53 99.06 -4.82 5.65 98.21 -4.30 4.39 100.32 -2.98 4.45 99.42 -2.17 4.61 100.10 -4.46 3.27 99.99 -5.24 3 0 7.80-999 ?-999 ?-999 ? CA CA F 98 mLEU^F 14 4.14 101.57 -2.66 4.06 102.18 -3.45 2.52 102.18 -1.08 1.81 102.78 -1.89 3.99 102.05 -1.32 4.61 103.42 -1.24 3 0 9.79-999 ?-999 ?-999 ? CA CA F 98 mLYS^F 15 2.05 101.61 0.02 2.73 101.11 0.56 0.60 102.04 1.86 1.48 101.64 2.63 0.65 101.71 0.38 -0.09 100.41 0.11 2 0 13.47-999 ?-999 ?-999 ? CA CA F 98 mPRO^F 16 -0.43 102.79 2.26 -0.98 103.18 1.53 -0.93 101.60 4.26 -1.39 100.72 3.53 -0.68 102.98 3.69 -1.97 103.82 3.71 3 0 16.62-999 ?-999 ?-999 ? CA CA F 98 mHIS.F 17 -0.63 101.42 5.54 -0.17 102.20 5.96 -2.23 99.48 5.82 -2.22 98.33 5.39 -0.93 100.17 6.26 -0.95 100.42 7.76 3 0 18.49-999 ?-999 ?-999 ? CA CA F 98 mGLU.F 18 -3.33 100.21 5.91 -3.19 101.12 6.28 -4.88 100.10 4.03 -4.33 101.10 3.56 -4.63 99.71 5.50 -5.69 100.30 6.42 2 0 20.78-999 ?-999 ?-999 ? CA CA F 98 mPRO.F 19 -5.67 99.32 3.27 -5.92 99.73 2.40 -4.99 96.96 3.74 -3.97 97.08 3.04 -6.12 97.98 3.68 -7.14 97.58 2.62 3 0 21.20-999 ?-999 ?-999 ? CA CA F 98 mILE~F 20 -5.19 95.98 4.61 -6.06 96.04 5.09 -3.89 94.26 3.52 -4.49 94.54 2.47 -4.26 94.93 4.85 -4.86 93.98 5.97 3 0 19.27-999 ?-999 ?-999 ? CA CA A 101 mILE~F 21 -2.87 93.43 3.56 -2.61 93.14 4.48 -2.94 91.91 1.49 -2.86 91.94 0.26 -2.21 92.99 2.33 -0.68 92.74 2.58 3 0 15.84-999 ?-999 ?-999 ? CA CA A 101 mPRO~F 22 -3.67 90.98 2.12 -3.62 91.01 3.12 -5.80 90.57 0.86 -6.62 89.81 0.31 -4.47 90.01 1.38 -4.72 88.88 2.40 3 0 16.43-999 ?-999 ?-999 ? CA CA A 101 mGLU~F 23 -6.03 91.86 1.04 -5.37 92.34 1.61 -6.93 92.70 -1.04 -7.75 92.29 -1.88 -7.19 92.52 0.43 -7.37 93.90 1.01 2 0 19.62-999 ?-999 ?-999 ? CA CA A 101 mTYR~F 24 -5.80 93.37 -1.31 -5.32 93.68 -0.49 -5.22 92.32 -3.38 -5.63 92.21 -4.54 -5.29 93.63 -2.65 -3.85 94.14 -2.61 3 0 18.21-999 ?-999 ?-999 ? CA CA A 101 mALA~F 25 -4.67 91.34 -2.69 -4.43 91.55 -1.75 -5.76 89.60 -3.85 -5.87 89.29 -5.05 -4.45 90.06 -3.30 -3.95 89.12 -2.26 2 0 16.09-999 ?-999 ?-999 ? CA CA A 101 mLYS~F 26 -6.76 89.59 -2.97 -6.47 89.87 -2.05 -8.59 90.04 -4.45 -8.85 89.51 -5.53 -8.13 89.22 -3.27 -9.02 89.53 -2.06 2 0 19.43-999 ?-999 ?-999 ? CA CA A 101 mTYR~F 27 -8.64 91.34 -4.24 -8.32 91.62 -3.34 -8.49 92.08 -6.63 -9.20 91.94 -7.63 -9.12 92.26 -5.24 -8.91 93.68 -4.72 3 0 21.41-999 ?-999 ?-999 ? CA CA A 101 mLEU~F 28 -7.16 92.09 -6.68 -6.72 92.07 -5.78 -6.61 90.85 -8.72 -6.59 90.85 -9.95 -6.43 92.14 -7.94 -4.95 92.45 -7.70 3 0 19.51-999 ?-999 ?-999 ? CA CA A 101 mSER~F 29 -6.79 89.76 -7.98 -6.70 89.90 -6.99 -8.36 88.59 -9.46 -8.39 88.01 -10.55 -7.10 88.49 -8.60 -7.26 87.40 -7.55 2 0 19.36-999 ?-999 ?-999 ? CA CA A 101 mGLU~F 30 -9.37 89.33 -8.98 -9.16 89.76 -8.10 -10.58 90.50 -10.85 -11.60 90.96 -11.33 -10.66 89.50 -9.70 -11.81 89.97 -8.78 2 0 23.20-999 ?-999 ?-999 ? CA CA A 101 mLEU.F 31 -9.37 90.85 -11.26 -8.61 90.44 -10.75 -9.12 90.97 -13.67 -8.90 89.76 -13.63 -9.19 91.76 -12.38 -7.96 92.61 -12.16 3 0 23.45-999 ?-999 ?-999 ? CA CA A 101 mARG.F 32 -9.34 91.63 -14.81 -9.47 92.62 -14.69 -8.04 90.27 -16.40 -7.01 90.74 -15.90 -9.38 90.95 -16.11 -9.76 91.92 -17.23 2 0 25.26-999 ?-999 ?-999 ? CA CA A 101 mGLY.F 33 -8.07 89.17 -17.15 -8.99 88.93 -17.45 -6.05 87.71 -16.42 -5.19 86.88 -16.70 -6.88 88.37 -17.52-999.99-999.99-999.99 1 0 23.25-999 ?-999 ?-999 ? CA CA G 98 mVAL.F 34 -6.32 88.06 -15.17 -7.20 88.52 -15.06 -5.49 86.37 -13.55 -6.42 86.00 -12.86 -5.41 87.82 -14.05 -5.67 88.86 -12.90 3 0 20.33-999 ?-999 ?-999 ? CA CA A 101 mGLU.F 35 -4.48 85.57 -13.87 -3.82 85.99 -14.50 -3.98 84.16 -11.92 -4.37 83.23 -11.22 -4.36 84.21 -13.36 -3.26 83.47 -14.08 2 0 18.93-999 ?-999 ?-999 ? CA CA A 101 mGLY^F 36 -3.17 85.10 -11.47 -2.96 85.83 -12.13 -1.95 86.28 -9.65 -1.57 87.13 -10.44 -2.64 85.03 -10.11-999.99-999.99-999.99 1 0 15.68-999 ?-999 ?-999 ? CA CA A 101 mVAL^F 37 -1.76 86.38 -8.35 -2.07 85.59 -7.82 -0.33 87.11 -6.57 -0.82 86.44 -5.66 -1.16 87.54 -7.76 -2.26 88.55 -7.36 3 0 13.47-999 ?-999 ?-999 ? CA CA A 101 mASN^F 38 0.95 87.48 -6.59 1.28 87.81 -7.47 2.08 88.77 -4.81 2.44 89.72 -5.52 1.78 87.39 -5.40 3.08 86.67 -5.70 2 0 9.88-999 ?-999 ?-999 ? CA CA A 101 mILE^F 39 1.93 88.90 -3.51 1.53 88.12 -3.03 3.19 89.76 -1.68 2.67 89.30 -0.66 2.34 90.12 -2.86 1.13 90.93 -2.38 3 0 9.86-999 ?-999 ?-999 ? CA CA A 101 mTHR^F 40 4.49 89.95 -1.80 4.84 90.15 -2.72 5.51 91.25 -0.05 5.39 92.24 -0.77 5.29 89.86 -0.61 6.65 89.17 -0.84 2 0 7.41-999 ?-999 ?-999 ? CA CA A 101 mLEU^F 41 5.83 91.29 1.24 5.92 90.38 1.65 7.49 92.85 1.83 8.33 92.02 2.10 6.04 92.51 1.98 5.75 92.26 3.46 3 0 9.67-999 ?-999 ?-999 ? CA CA A 101 mMETF 42 7.77 94.08 1.43 6.96 94.66 1.33 9.79 95.03 2.41 10.85 94.54 2.79 9.13 94.53 1.16 9.11 95.66 0.13 2 0 10.04-999 ?-999 ?-999 ? CA CA A 101 mGLU^F 43 9.13 96.01 3.05 8.22 96.15 2.66 8.41 97.53 4.74 7.42 97.74 4.04 9.62 96.80 4.17 10.64 97.85 3.69 2 0 -12.21-999 ?-999 ?-999 ? CA CA F 98s mILE^F 44 8.51 97.95 5.99 9.41 97.83 6.40 7.83 99.58 7.66 8.63 99.31 8.52 7.36 98.53 6.67 6.54 97.39 7.31 3 0 14.65-999 ?-999 ?-999 ? CA CA F 98 mASP.F 45 7.34 100.80 7.47 6.63 100.83 6.76 6.61 102.44 9.10 5.55 101.82 9.08 7.77 101.97 8.23 8.20 103.10 7.28 2 0 -15.80-999 ?-999 ?-999 ? CA CA F 98s mLYS.F 46 6.81 103.54 9.85 7.68 104.01 9.68 4.49 104.33 10.17 3.44 103.78 10.50 5.81 103.98 10.83 6.32 105.14 11.70 2 0 19.05-999 ?-999 ?-999 ? CA CA F 98 mGLU.F 47 4.59 105.24 9.21 5.51 105.58 9.05 2.93 104.72 7.42 1.75 104.69 7.13 3.42 105.70 8.47 3.75 107.03 7.77 2 0 18.21-999 ?-999 ?-999 ? CA CA F 98 mTHR^F 48 3.85 103.94 6.86 4.64 103.77 7.45 4.37 102.02 5.28 5.18 101.56 6.09 3.70 103.39 5.51 4.21 104.42 4.48 2 0 15.13-999 ?-999 ?-999 ? CA CA F 98 mGLU^F 49 4.05 101.40 4.14 3.57 101.97 3.49 4.77 99.81 2.45 4.02 100.19 1.54 4.38 100.00 3.90 3.16 99.15 4.22 2 0 13.30-999 ?-999 ?-999 ? CA CA F 98 mASN^F 50 5.95 99.26 2.22 6.46 98.98 3.04 6.30 97.64 0.61 6.85 96.86 1.35 6.44 99.09 0.88 7.91 99.50 0.74 2 0 9.81-999 ?-999 ?-999 ? CA CA F 98 mILE^F 51 5.56 97.27 -0.43 5.10 98.03 -0.89 5.61 95.70 -2.34 5.49 96.65 -3.09 5.44 95.87 -0.84 4.10 95.23 -0.38 3 0 10.39-999 ?-999 ?-999 ? CA CA F 98 mLYS^F 52 5.88 94.47 -2.76 5.94 93.78 -2.04 4.90 93.38 -4.71 4.46 92.43 -4.08 6.06 94.19 -4.17 7.32 93.39 -4.35 2 0 9.54-999 ?-999 ?-999 ? CA CA F 98 mVAL^F 53 4.43 93.74 -5.90 4.94 94.48 -6.34 3.62 92.45 -7.82 3.82 93.12 -8.82 3.27 93.11 -6.49 2.11 94.12 -6.58 3 0 11.80-999 ?-999 ?-999 ? CA CA A 101 mTHR^F 54 3.78 91.13 -7.78 3.69 90.76 -6.86 2.69 89.87 -9.46 1.88 89.38 -8.69 4.03 90.31 -8.97 4.81 89.00 -8.64 2 0 10.94-999 ?-999 ?-999 ? CA CA A 101 mILE^F 55 2.47 90.02 -10.75 3.23 90.39 -11.28 1.32 88.91 -12.61 2.19 89.18 -13.43 1.18 89.66 -11.29 0.24 90.90 -11.30 3 0 14.05-999 ?-999 ?-999 ? CA CA A 101 mGLN^F 56 0.49 87.90 -12.77 -0.25 87.85 -12.10 -0.73 86.75 -14.44 -1.74 86.84 -13.76 0.65 86.97 -13.84 1.21 85.67 -13.26 2 0 15.21-999 ?-999 ?-999 ? CA CA G 98 mGLY.F 57 -0.77 86.49 -15.74 0.12 86.44 -16.19 -1.93 86.20 -17.93 -1.17 85.38 -18.47 -2.03 86.29 -16.42-999.99-999.99-999.99 1 0 18.41-999 ?-999 ?-999 ? CA CA G 98 mASN.F 58 -2.70 87.05 -18.60 -3.13 87.76 -18.04 -3.49 88.20 -20.63 -4.61 88.59 -20.24 -2.88 86.93 -20.03 -3.77 85.74 -20.31 2 0 20.36-999 ?-999 ?-999 ? CA CA G 98 mASP.F 59 -2.76 88.82 -21.57 -1.99 88.27 -21.91 -3.52 90.99 -20.87 -4.69 91.28 -20.73 -3.05 90.16 -22.05 -4.10 90.12 -23.16 2 0 21.40-999 ?-999 ?-999 ? CA CA G 98 mLEU.F 60 -2.60 91.34 -19.99 -1.67 91.08 -20.24 -3.14 93.54 -19.07 -2.44 94.13 -19.90 -2.96 92.06 -18.79 -1.90 91.84 -17.71 3 0 20.20-999 ?-999 ?-999 ? CA CA G 98 mASP~F 61 -4.08 94.16 -18.38 -4.61 93.60 -17.75 -3.39 96.43 -17.64 -3.66 96.50 -16.44 -4.26 95.58 -18.58 -5.73 95.95 -18.45 2 0 20.66-999 ?-999 ?-999 ? CA CA F 98 mPHE~F 62 -2.38 97.09 -18.18 -2.26 96.96 -19.17 -2.27 99.09 -16.67 -1.92 99.54 -15.57 -1.53 97.93 -17.34 -0.30 98.44 -18.09 3 0 17.26-999 ?-999 ?-999 ? CA CA F 98 mASP~F 63 -3.32 99.55 -17.34 -3.57 99.00 -18.14 -5.12 100.43 -15.92 -5.34 101.18 -14.98 -4.02 100.74 -16.91 -4.55 101.49 -18.13 2 0 18.77-999 ?-999 ?-999 ? CA CA F 98 mGLU~F 64 -5.80 99.30 -16.11 -5.65 98.86 -17.00 -5.87 98.69 -13.77 -6.22 99.30 -12.75 -6.68 98.79 -15.08 -7.23 97.42 -15.48 2 0 20.41-999 ?-999 ?-999 ? CA CA F 98 mILE~F 65 -4.79 97.93 -13.82 -4.56 97.58 -14.73 -3.55 98.91 -11.98 -3.83 99.16 -10.81 -4.00 97.63 -12.64 -2.81 96.73 -12.99 3 0 17.25-999 ?-999 ?-999 ? CA CA F 98 mTHR~F 66 -2.85 99.73 -12.76 -2.70 99.41 -13.70 -3.47 101.66 -11.47 -3.36 101.90 -10.27 -2.35 100.98 -12.26 -1.80 101.84 -13.42 2 0 15.20-999 ?-999 ?-999 ? CA CA F 98 mARG~F 67 -4.59 101.89 -12.14 -4.56 101.62 -13.11 -6.24 101.68 -10.28 -6.41 102.26 -9.21 -5.77 102.47 -11.52 -6.88 102.69 -12.56 2 0 18.29-999 ?-999 ?-999 ? CA CA F 98 mALA~F 68 -6.42 100.37 -10.44 -6.17 100.03 -11.35 -6.15 99.70 -8.03 -6.74 99.88 -6.96 -6.92 99.50 -9.35 -6.86 98.05 -9.78 2 0 19.05-999 ?-999 ?-999 ? CA CA F 98 mILE~F 69 -4.83 99.68 -8.16 -4.51 99.53 -9.10 -4.16 101.23 -6.43 -4.27 101.35 -5.21 -3.93 99.87 -7.04 -2.47 99.74 -7.51 3 0 15.90-999 ?-999 ?-999 ? CA CA F 98 mGLU~F 70 -4.22 102.25 -7.29 -4.15 101.98 -8.25 -5.68 103.81 -6.08 -5.71 104.54 -5.10 -4.38 103.64 -6.85 -4.33 104.61 -8.03 2 0 16.48-999 ?-999 ?-999 ? CA CA F 98 mSER~F 71 -6.72 103.11 -6.53 -6.49 102.55 -7.33 -8.07 102.76 -4.49 -8.92 103.24 -3.73 -8.06 103.14 -5.95 -8.98 102.17 -6.67 2 0 20.10-999 ?-999 ?-999 ? CA CA F 98 mTYR~F 72 -7.15 101.89 -4.10 -6.56 101.56 -4.83 -6.04 102.31 -1.94 -5.58 101.93 -0.84 -7.02 101.46 -2.72 -6.53 100.04 -2.67 3 0 19.41-999 ?-999 ?-999 ? CA CA F 98 mGLY.F 73 -5.69 103.46 -2.50 -6.11 103.63 -3.39 -3.32 103.93 -1.99 -2.45 104.37 -1.23 -4.76 104.39 -1.86-999.99-999.99-999.99 1 0 17.73-999 ?-999 ?-999 ? CA CA F 98 mGLY.F 74 -3.07 103.05 -2.97 -3.89 102.76 -3.47 -1.10 103.52 -4.24 -1.77 104.39 -4.77 -1.73 102.57 -3.26-999.99-999.99-999.99 1 0 14.21-999 ?-999 ?-999 ? CA CA F 98 mSER^F 75 0.20 103.34 -4.51 0.58 102.51 -4.09 2.25 103.65 -5.90 3.19 103.36 -5.16 0.97 104.27 -5.34 1.31 105.53 -4.53 2 0 11.49-999 ?-999 ?-999 ? CA CA F 98 mILE^F 76 2.26 103.47 -7.23 1.43 103.81 -7.67 4.66 103.64 -7.97 4.83 104.64 -8.68 3.36 102.86 -7.99 2.92 102.56 -9.44 3 0 8.77-999 ?-999 ?-999 ? CA CA F 98 mHIS^F 77 5.60 103.16 -7.17 5.30 102.41 -6.57 7.72 103.26 -8.41 8.51 104.04 -8.89 6.93 103.69 -7.19 7.67 103.44 -5.88 3 0 5.58-999 ?-999 ?-999 ? CA CA F 98 mSER^F 78 7.52 102.07 -8.95 6.90 101.46 -8.44 7.77 100.38 -10.75 7.21 99.58 -10.04 8.17 101.73 -10.21 9.69 101.74 -10.04 2 0 -4.95-999 ?-999 ?-999 ? CA CA F 98s mVAL^F 79 8.11 100.13 -12.01 8.53 100.90 -12.48 9.19 98.04 -12.85 10.05 98.45 -13.64 7.89 98.83 -12.64 7.19 99.02 -13.98 3 0 7.31-999 ?-999 ?-999 ? CA CA F 98 mASP^F 80 9.34 96.91 -12.16 8.51 96.57 -11.71 10.78 95.10 -13.06 11.90 94.69 -13.38 10.63 96.26 -12.08 10.90 95.77 -10.66 2 0 7.18-999 ?-999 ?-999 ? CA CA F 98 mGLU^F 81 9.66 94.55 -13.52 8.82 94.90 -13.11 8.48 93.54 -15.45 7.40 94.00 -15.07 9.72 93.52 -14.56 9.93 92.13 -13.94 2 0 8.24-999 ?-999 ?-999 ? CA CA G 98 mVAL^F 82 8.65 93.03 -16.66 9.61 92.84 -16.88 7.92 91.54 -18.41 9.05 91.40 -18.91 7.57 92.78 -17.58 7.41 93.99 -18.49 3 0 10.83-999 ?-999 ?-999 ? CA CA G 98 mVAL^F 83 6.97 90.61 -18.52 6.21 90.69 -17.89 5.93 89.72 -20.47 4.80 89.89 -20.01 7.11 89.58 -19.53 7.21 88.15 -18.94 3 0 11.61-999 ?-999 ?-999 ? CA CA G 98 mALA^F 84 6.22 89.69 -21.77 7.20 89.60 -21.95 5.42 88.74 -23.92 6.57 88.52 -24.38 5.20 89.77 -22.83 5.15 91.15 -23.42 2 0 15.28-999 ?-999 ?-999 ? CA CA G 98 mGLY^F 85 4.32 88.11 -24.34 3.50 88.36 -23.83 3.61 85.83 -25.14 2.72 85.75 -24.28 4.32 87.14 -25.44-999.99-999.99-999.99 1 0 17.83-999 ?-999 ?-999 ? CA CA G 98 mARG.F 86 4.03 84.80 -25.87 4.82 85.02 -26.44 4.07 82.63 -24.76 3.49 81.66 -24.28 3.40 83.49 -25.84 3.52 82.86 -27.24 2 0 19.34-999 ?-999 ?-999 ? CA CA G 98 mTHR.F 87 5.28 83.01 -24.35 5.65 83.80 -24.83 6.53 83.16 -22.16 6.74 84.35 -22.36 5.97 82.27 -23.28 7.06 81.35 -23.87 2 0 16.31-999 ?-999 ?-999 ? CA CA G 98 mMETF 88 6.75 82.57 -20.99 6.46 81.61 -20.95 8.80 83.19 -20.06 9.39 82.17 -19.76 7.35 83.26 -19.86 7.08 82.53 -18.54 2 0 12.75-999 ?-999 ?-999 ? CA CA G 98 mVAL.F 89 9.41 84.24 -20.56 8.82 84.97 -20.90 11.40 84.86 -19.25 11.16 86.03 -18.91 10.86 84.26 -20.57 11.47 84.90 -21.85 3 0 10.91-999 ?-999 ?-999 ? CA CA G 98 mGLU.F 90 12.10 84.02 -18.48 12.07 83.06 -18.77 14.06 85.22 -17.80 14.47 85.06 -18.95 12.81 84.50 -17.32 13.16 83.37 -16.35 2 0 7.44-999 ?-999 ?-999 ? CA CA G 98 mGLU.F 91 14.65 86.01 -16.92 14.25 85.98 -16.00 17.07 86.09 -17.20 17.33 85.43 -16.19 15.76 86.85 -17.27 15.81 88.03 -16.31 2 0 -5.79-999 ?-999 ?-999 ? CA CA G 98s mVAL.F 92 17.89 86.18 -18.26 17.51 86.63 -19.06 20.25 86.59 -17.55 20.20 87.80 -17.78 19.24 85.61 -18.16 19.79 84.96 -19.44 3 0 5.90-999 ?-999 ?-999 ? CA CA E 100 mTHR.F 93 21.13 86.03 -16.73 21.09 85.03 -16.68 23.40 86.75 -16.71 23.68 85.78 -17.41 22.08 86.83 -15.99 22.24 86.28 -14.54 2 0 -4.51-999 ?-999 ?-999 ? CA CA E 100s mTHR.F 94 24.22 87.77 -16.51 23.86 88.47 -15.90 26.32 88.87 -16.32 25.71 89.65 -15.57 25.52 87.85 -17.15 25.36 88.29 -18.65 2 0 4.25-999 ?-999 ?-999 ? CA CA E 100 mPRO.F 95 27.65 88.87 -16.38 28.07 88.05 -16.75 27.81 91.34 -16.62 27.65 91.40 -17.86 28.37 90.08 -15.90 29.84 89.81 -16.23 3 0 7.53-999 ?-999 ?-999 ? CA CA E 100 mALA.G 3 -8.54 76.85 -8.65 -8.46 76.47 -9.57 -9.22 78.83 -7.36 -9.65 79.29 -8.43 -8.66 77.41 -7.29 -7.31 77.40 -6.61 2 0 21.62-999 ?-999 ?-999 ? CA CA A 101 mLYS.G 4 -9.23 79.51 -6.23 -8.80 79.05 -5.46 -9.41 81.40 -4.80 -8.86 80.67 -3.97 -9.81 80.83 -6.15 -11.33 80.78 -6.33 2 0 21.48-999 ?-999 ?-999 ? CA CA A 101 mGLY.G 5 -9.65 82.69 -4.59 -10.22 83.10 -5.30 -7.64 83.21 -3.11 -6.82 82.72 -3.94 -9.11 83.45 -3.45-999.99-999.99-999.99 1 0 20.07-999 ?-999 ?-999 ? CA CA A 101 mLEU^G 6 -7.31 83.54 -1.86 -8.05 83.98 -1.34 -5.63 81.83 -1.42 -6.35 80.97 -0.92 -6.00 83.29 -1.30 -5.99 83.67 0.16 3 0 16.96-999 ?-999 ?-999 ? CA CA A 101 mILE^G 7 -4.53 81.54 -2.10 -4.12 82.30 -2.61 -2.77 79.99 -1.15 -2.47 78.86 -0.75 -4.00 80.19 -2.07 -3.81 79.62 -3.46 3 0 15.66-999 ?-999 ?-999 ? CA CA A 101 mARG^G 8 -2.13 81.10 -0.77 -2.51 81.93 -1.17 -0.98 82.38 1.00 -1.24 83.50 0.51 -0.98 81.11 0.12 0.30 81.06 -0.72 2 0 12.70-999 ?-999 ?-999 ? CA CA A 101 mILE^G 9 -0.65 82.19 2.28 -0.54 81.23 2.51 0.72 82.93 4.09 0.79 81.83 4.68 -0.49 83.27 3.24 -1.68 83.32 4.14 3 0 12.67-999 ?-999 ?-999 ? CA CA A 101 mVAL^G 10 1.67 83.87 4.18 1.53 84.68 3.62 2.85 84.79 6.00 2.80 85.93 5.57 2.81 83.66 5.06 4.11 83.68 4.33 3 0 10.87-999 ?-999 ?-999 ? CA CA A 101 mLEU^G 11 2.92 84.46 7.29 2.98 83.48 7.45 3.93 85.16 9.43 4.22 83.99 9.66 2.90 85.47 8.36 1.50 85.60 8.97 3 0 13.14-999 ?-999 ?-999 ? CA CA A 101 mASP^G 12 4.54 86.19 10.06 4.33 87.10 9.72 4.77 86.23 12.49 4.19 87.32 12.64 5.44 85.89 11.17 6.88 86.46 11.01 2 0 -14.14-999 ?-999 ?-999 ? CA CA A 100s mILE^G 13 4.80 85.29 13.43 5.32 84.46 13.21 5.00 85.29 15.86 6.01 84.59 15.77 4.10 85.51 14.67 2.82 84.67 14.77 3 0 16.45-999 ?-999 ?-999 ? CA CA A 100 mLEU^G 14 4.64 85.96 16.97 3.90 86.62 16.84 4.27 84.90 19.00 3.10 84.86 18.63 5.28 85.75 18.25 5.49 87.08 18.95 3 0 16.63-999 ?-999 ?-999 ? CA CA A 99 mLYS^G 15 4.73 84.22 20.05 5.60 84.54 20.42 4.73 82.63 21.84 5.95 82.51 21.81 4.00 83.10 20.59 4.00 82.00 19.55 2 0 16.22-999 ?-999 ?-999 ? CA CA A 99 mPRO^G 16 4.02 82.39 22.95 3.07 82.70 22.92 5.23 80.39 23.69 4.88 79.84 22.64 4.63 81.74 24.08 3.45 81.54 25.04 3 0 15.81-999 ?-999 ?-999 ? CA CA A 99 mHIS.G 17 6.13 79.86 24.53 6.39 80.47 25.27 5.58 77.46 24.08 5.60 76.85 23.02 6.67 78.52 24.36 7.55 78.18 25.56 3 0 13.04-999 ?-999 ?-999 ? CA CA A 99 mGLU.G 18 4.61 77.29 24.99 4.79 77.76 25.85 2.24 77.24 24.05 2.08 78.43 24.25 3.39 76.47 24.73 2.87 75.85 26.03 2 0 15.78-999 ?-999 ?-999 ? CA CA A 99 mPRO.G 19 1.41 76.56 23.25 0.67 77.14 22.91 2.75 74.87 21.98 3.05 75.69 21.13 1.56 75.13 22.89 0.26 74.82 22.13 3 0 16.90-999 ?-999 ?-999 ? CA CA A 99 mILE~G 20 3.41 73.73 22.17 3.10 73.19 22.96 3.96 73.37 19.88 2.76 73.19 19.66 4.49 73.33 21.31 5.05 71.96 21.75 3 0 13.81-999 ?-999 ?-999 ? CA CA A 99 mILE~G 21 4.84 73.65 18.92 5.80 73.54 19.18 3.85 73.01 16.64 3.07 73.34 15.76 4.39 74.08 17.59 5.36 75.13 16.91 3 0 13.67-999 ?-999 ?-999 ? CA CA A 99 mPRO~G 22 4.18 71.74 16.85 4.90 71.59 17.53 2.02 70.75 16.27 1.31 70.38 15.35 3.51 70.67 16.12 4.00 69.41 16.82 3 0 15.34-999 ?-999 ?-999 ? CA CA A 99 mGLU~G 23 1.54 71.24 17.41 2.22 71.44 18.12 -0.40 72.49 16.59 -1.32 72.22 15.84 0.10 71.45 17.56 -0.30 71.77 19.01 2 0 18.26-999 ?-999 ?-999 ? CA CA A 99 mTYR~G 24 0.22 73.66 16.57 1.01 73.74 17.17 -0.43 74.22 14.29 -1.32 74.65 13.56 -0.28 74.73 15.70 0.71 75.86 15.63 3 0 17.48-999 ?-999 ?-999 ? CA CA A 100 mALA~G 25 0.48 73.33 13.90 1.11 73.06 14.63 -0.68 71.99 12.31 -1.49 72.34 11.46 0.55 72.81 12.55 1.78 71.96 12.40 2 0 15.35-999 ?-999 ?-999 ? CA CA A 100 mLYS~G 26 -0.80 70.93 13.11 0.00 70.83 13.72 -3.17 70.83 13.06 -3.84 70.85 12.04 -1.91 70.00 13.15 -1.88 69.24 14.48 2 0 18.48-999 ?-999 ?-999 ? CA CA A 100 mTYR~G 27 -3.44 71.56 14.12 -2.74 71.52 14.83 -4.97 73.16 12.97 -6.04 72.99 12.40 -4.62 72.36 14.23 -4.45 73.27 15.44 3 0 20.70-999 ?-999 ?-999 ? CA CA A 100 mLEU~G 28 -4.08 74.03 12.53 -3.24 74.07 13.07 -4.59 74.02 10.09 -5.28 74.50 9.19 -4.34 74.85 11.34 -3.22 75.86 11.09 3 0 19.04-999 ?-999 ?-999 ? CA CA A 100 mSER~G 29 -4.02 72.81 10.02 -3.44 72.60 10.81 -5.70 71.56 8.69 -6.13 71.28 7.57 -4.25 71.86 8.91 -3.61 70.53 9.21 2 0 18.74-999 ?-999 ?-999 ? CA CA A 100 mGLU~G 30 -6.46 71.60 9.79 -6.01 71.95 10.61 -8.74 72.34 9.44 -9.95 72.19 9.34 -7.84 71.17 9.77 -8.23 70.50 11.10 2 0 22.49-999 ?-999 ?-999 ? CA CA A 100 mLEU.G 31 -8.17 73.52 9.23 -7.18 73.53 9.38 -9.63 74.52 7.42 -9.23 73.68 6.62 -8.98 74.67 8.82 -8.16 75.97 8.94 3 0 22.96-999 ?-999 ?-999 ? CA CA A 100 mARG.G 32 -10.65 75.35 7.17 -10.84 75.96 7.93 -10.53 75.62 4.66 -9.88 76.66 4.55 -11.41 75.36 5.89 -12.58 76.37 5.97 2 0 25.07-999 ?-999 ?-999 ? CA CA A 100 mGLY.G 33 -10.54 74.66 3.75 -11.11 73.88 4.00 -8.27 74.72 2.55 -7.60 75.16 1.60 -9.80 74.76 2.49-999.99-999.99-999.99 1 0 23.57-999 ?-999 ?-999 ? CA CA A 101 mVAL^G 34 -7.71 74.18 3.64 -8.36 73.82 4.30 -5.59 72.88 3.30 -5.94 71.79 3.70 -6.25 74.14 3.83 -5.90 74.32 5.31 3 0 20.04-999 ?-999 ?-999 ? CA CA A 100 mGLU^G 35 -4.62 73.03 2.40 -4.42 73.99 2.21 -2.81 71.34 2.63 -2.58 70.12 2.70 -3.90 71.92 1.76 -3.19 72.46 0.55 2 0 18.36-999 ?-999 ?-999 ? CA CA A 100 mGLY^G 36 -2.08 72.25 3.25 -2.40 73.19 3.10 -0.53 73.14 4.85 -0.99 74.25 4.57 -0.93 71.92 4.06-999.99-999.99-999.99 1 0 15.19-999 ?-999 ?-999 ? CA CA A 100 mVAL^G 37 0.31 72.94 5.86 0.53 71.98 6.07 2.24 73.85 7.10 2.49 72.85 7.80 0.83 74.09 6.58 -0.12 74.63 7.65 3 0 13.03-999 ?-999 ?-999 ? CA CA A 100 mASN^G 38 3.14 74.77 6.70 2.76 75.49 6.12 4.85 75.70 8.20 4.38 76.84 8.17 4.55 74.73 7.08 5.48 75.00 5.90 2 0 9.38-999 ?-999 ?-999 ? CA CA A 100 mILE^G 39 5.59 75.24 9.20 5.80 74.26 9.16 7.48 75.96 10.62 7.84 74.97 11.23 6.03 76.14 10.27 5.23 76.01 11.53 3 0 9.14-999 ?-999 ?-999 ? CA CA A 100 mTHR^G 40 8.31 76.92 10.23 7.91 77.63 9.65 9.89 77.82 11.80 9.22 78.84 11.89 9.69 76.89 10.63 10.64 77.22 9.47 2 0 6.77-999 ?-999 ?-999 ? CA CA A 100 mLEU^G 41 10.82 77.44 12.68 11.20 76.54 12.46 12.33 79.27 13.53 13.46 78.90 13.28 11.26 78.22 13.83 11.87 77.25 14.85 3 0 8.98-999 ?-999 ?-999 ? CA CA A 99 mMETG 42 11.97 80.55 13.60 10.99 80.65 13.80 13.97 81.83 14.47 15.14 81.60 14.18 12.88 81.70 13.42 12.08 83.01 13.41 2 0 10.00-999 ?-999 ?-999 ? CA CA A 100 mGLU^G 43 13.59 82.24 15.69 12.60 82.29 15.79 13.85 82.14 18.00 12.67 82.36 18.13 14.53 82.57 16.76 14.72 84.09 16.82 2 0 -8.56-999 ?-999 ?-999 ? CA CA A 99s mILE.G 44 14.57 81.54 18.91 15.54 81.44 18.66 14.36 81.94 21.40 15.43 81.81 21.98 13.98 81.08 20.17 14.29 79.58 20.35 3 0 7.37-999 ?-999 ?-999 ? CA CA A 99 mASP.G 45 13.45 82.85 21.76 12.62 82.84 21.21 13.31 83.04 24.15 12.81 81.89 24.12 13.68 83.75 22.87 12.81 85.00 22.73 2 0 -10.52-999 ?-999 ?-999 ? CA CA A 99s mLYS.G 46 13.52 83.73 25.27 13.75 84.70 25.12 11.97 83.04 27.13 11.51 81.98 27.56 13.42 83.12 26.61 14.42 83.77 27.60 2 0 12.08-999 ?-999 ?-999 ? CA CA A 99 mGLU.G 47 11.27 84.16 27.05 11.83 84.94 26.77 8.95 83.57 26.29 7.97 82.91 26.62 9.82 84.26 27.32 9.43 85.75 27.27 2 0 14.94-999 ?-999 ?-999 ? CA CA A 99 mTHR^G 48 9.33 83.75 25.03 10.30 83.99 24.93 9.08 82.85 22.76 10.04 82.10 22.97 8.43 83.62 23.91 8.00 85.03 23.49 2 0 13.79-999 ?-999 ?-999 ? CA CA A 99 mGLU^G 49 8.56 83.03 21.54 7.85 83.73 21.53 8.45 82.89 19.08 7.30 83.35 19.02 8.99 82.28 20.35 8.44 80.88 20.40 2 0 11.64-999 ?-999 ?-999 ? CA CA A 99 mASN^G 50 9.28 82.85 18.04 10.08 82.27 18.18 9.02 82.66 15.66 10.06 82.11 15.34 9.03 83.61 16.82 10.15 84.65 16.63 2 0 12.56-999 ?-999 ?-999 ? CA CA A 99 mILE^G 51 7.86 82.43 15.04 7.09 82.98 15.37 7.21 81.93 12.65 6.43 82.88 12.61 7.78 81.43 13.96 7.01 80.18 14.39 3 0 11.84-999 ?-999 ?-999 ? CA CA A 100 mLYS^G 52 7.60 81.28 11.56 8.28 80.57 11.71 5.97 80.62 9.92 6.21 79.41 10.05 7.03 81.64 10.27 8.09 81.62 9.18 2 0 10.04-999 ?-999 ?-999 ? CA CA A 100 mVAL^G 53 4.80 81.07 9.49 4.67 82.06 9.44 3.48 80.32 7.72 2.99 81.37 7.34 3.79 80.10 9.15 2.52 80.23 9.96 3 0 11.37-999 ?-999 ?-999 ? CA CA A 100 mTHR^G 54 3.80 79.32 6.92 4.38 78.62 7.35 2.16 78.32 5.56 2.25 77.18 6.03 3.34 79.25 5.55 4.43 78.69 4.67 2 0 10.80-999 ?-999 ?-999 ? CA CA A 100 mILE^G 55 1.05 78.83 5.04 1.15 79.77 4.74 -0.83 78.23 3.56 -0.90 79.33 3.04 -0.19 78.07 4.94 -1.14 78.42 6.11 3 0 13.99-999 ?-999 ?-999 ? CA CA A 100 mGLN^G 56 -1.25 77.14 2.96 -1.28 76.32 3.54 -2.85 76.30 1.29 -3.20 75.45 2.11 -1.65 77.17 1.56 -0.46 76.78 0.68 2 0 15.29-999 ?-999 ?-999 ? CA CA A 101 mGLY^G 57 -3.50 76.50 0.15 -3.16 77.26 -0.41 -5.64 76.32 -1.07 -5.33 77.27 -1.80 -4.62 75.63 -0.21-999.99-999.99-999.99 1 0 18.27-999 ?-999 ?-999 ? CA CA A 101 mASN.G 58 -6.88 75.85 -1.00 -7.03 75.09 -0.36 -8.79 77.42 -1.13 -9.62 77.05 -0.29 -7.89 76.43 -1.83 -8.72 75.38 -2.54 2 0 20.67-999 ?-999 ?-999 ? CA CA A 101 mASP.G 59 -8.63 78.68 -1.52 -7.89 78.79 -2.17 -9.52 79.81 0.49 -10.28 79.07 1.10 -9.46 79.79 -1.03 -10.87 79.75 -1.64 2 0 21.03-999 ?-999 ?-999 ? CA CA A 101 mLEU.G 60 -8.72 80.66 1.09 -8.26 81.33 0.50 -9.28 81.74 3.13 -9.40 82.80 2.53 -8.55 80.60 2.51 -7.07 80.64 2.86 3 0 20.45-999 ?-999 ?-999 ? CA CA A 101 mASP~G 61 -9.82 81.50 4.31 -9.75 80.55 4.63 -9.36 83.26 5.87 -8.88 82.73 6.87 -10.45 82.55 5.07 -11.50 81.96 6.00 2 0 22.62-999 ?-999 ?-999 ? CA CA A 101 mPHE~G 62 -8.96 84.44 5.44 -9.41 84.80 4.62 -8.28 85.27 7.66 -7.46 85.00 8.53 -7.92 85.10 6.19 -7.46 86.44 5.59 3 0 20.52-999 ?-999 ?-999 ? CA CA A 101 mASP~G 63 -9.51 85.70 7.94 -10.12 85.83 7.16 -10.01 84.71 10.19 -9.75 84.74 11.38 -9.87 85.95 9.33 -11.07 86.89 9.44 2 0 23.67-999 ?-999 ?-999 ? CA CA A 101 mGLU~G 64 -10.39 83.60 9.57 -10.64 83.72 8.61 -9.00 82.01 10.68 -8.73 81.63 11.82 -10.42 82.33 10.26 -10.89 81.26 9.30 2 0 24.76-999 ?-999 ?-999 ? CA CA A 101 mILE~G 65 -8.10 82.16 9.72 -8.47 82.44 8.84 -6.20 82.86 11.10 -5.50 82.39 12.01 -6.68 81.96 9.96 -5.87 82.24 8.66 3 0 21.52-999 ?-999 ?-999 ? CA CA A 101 mTHR~G 66 -6.59 84.13 11.07 -7.12 84.39 10.26 -6.99 84.74 13.52 -6.39 84.82 14.61 -6.25 85.04 12.17 -6.21 86.58 11.70 2 0 22.27-999 ?-999 ?-999 ? CA CA A 101 mARG~G 67 -8.25 84.33 13.44 -8.66 84.41 12.53 -8.23 82.60 15.22 -7.90 82.61 16.40 -8.97 83.79 14.61 -10.39 83.36 14.25 2 0 25.69-999 ?-999 ?-999 ? CA CA A 100 mALA~G 68 -7.97 81.59 14.41 -8.24 81.74 13.46 -6.00 80.56 15.56 -5.71 79.87 16.53 -7.35 80.36 14.90 -7.21 79.36 13.78 2 0 23.52-999 ?-999 ?-999 ? CA CA A 100 mILE~G 69 -5.18 81.48 15.04 -5.57 82.01 14.29 -3.92 82.35 16.91 -3.41 81.84 17.90 -3.83 81.66 15.59 -2.89 82.46 14.67 3 0 21.09-999 ?-999 ?-999 ? CA CA A 100 mGLU~G 70 -4.57 83.50 16.91 -4.93 83.80 16.03 -5.24 83.30 19.19 -4.74 83.29 20.32 -4.74 84.24 18.13 -5.68 85.40 17.89 2 0 23.92-999 ?-999 ?-999 ? CA CA A 100 mSER~G 71 -6.18 82.45 18.78 -6.39 82.54 17.80 -5.93 80.58 20.43 -6.36 80.06 21.44 -6.84 81.48 19.64 -7.80 80.62 18.82 2 0 25.65-999 ?-999 ?-999 ? CA CA A 100 mTYR.G 72 -4.68 80.41 19.99 -4.49 80.86 19.12 -2.66 80.43 21.46 -1.64 79.90 21.94 -3.71 79.61 20.75 -2.95 78.73 19.83 3 0 22.24-999 ?-999 ?-999 ? CA CA A 99 mGLY.G 73 -2.88 81.73 21.49 -3.72 82.02 21.03 -0.94 83.22 21.19 0.10 83.73 21.63 -1.96 82.64 22.14-999.99-999.99-999.99 1 0 21.59-999 ?-999 ?-999 ? CA CA A 99 mGLY.G 74 -1.22 83.15 19.90 -2.08 82.69 19.68 -0.45 85.22 18.92 -1.30 85.77 19.59 -0.33 83.71 18.90-999.99-999.99-999.99 1 0 20.26-999 ?-999 ?-999 ? CA CA A 99 mSER^G 75 0.42 85.90 18.19 1.19 85.37 17.83 0.83 87.68 16.63 2.03 87.60 16.48 0.23 87.32 17.98 0.86 88.10 19.12 2 0 21.60-999 ?-999 ?-999 ? CA CA A 99 mILE^G 76 0.01 88.05 15.65 -0.94 88.15 15.94 1.25 89.60 14.09 0.67 90.70 14.07 0.48 88.27 14.28 -0.70 88.14 13.29 3 0 19.64-999 ?-999 ?-999 ? CA CA A 101 mHIS^G 77 2.57 89.47 13.96 2.89 88.53 13.95 3.35 91.22 12.45 3.30 92.44 12.28 3.46 90.63 13.84 4.91 90.24 14.12 3 0 18.40-999 ?-999 ?-999 ? CA CA A 101 mSER^G 78 3.32 90.34 11.45 3.45 89.38 11.73 2.79 89.55 9.23 3.15 88.42 9.55 3.10 90.75 10.09 4.29 91.56 9.52 2 0 -15.48-999 ?-999 ?-999 ? CA CA A 101s mVAL^G 79 2.07 89.85 8.14 1.71 90.78 8.19 2.93 89.19 6.01 3.05 90.26 5.45 1.82 88.98 7.00 0.58 89.50 6.28 3 0 13.38-999 ?-999 ?-999 ? CA CA A 101 mASP^G 80 3.75 88.21 5.75 3.52 87.33 6.16 4.66 88.34 3.41 5.32 88.96 2.57 4.90 88.49 4.90 6.09 87.67 5.34 2 0 9.77-999 ?-999 ?-999 ? CA CA A 101 mGLU^G 81 3.72 87.49 3.07 3.24 87.04 3.83 2.08 86.61 1.60 1.66 85.86 2.51 3.43 87.24 1.69 4.47 86.31 1.08 2 0 8.58-999 ?-999 ?-999 ? CA CA A 101 mVAL^G 82 1.43 86.92 0.48 1.97 87.48 -0.15 0.00 86.19 -1.32 0.46 86.97 -2.13 0.09 86.50 0.17 -0.84 87.63 0.48 3 0 11.06-999 ?-999 ?-999 ? CA CA A 101 mVAL^G 83 -0.57 85.04 -1.67 -0.79 84.43 -0.91 -2.33 84.47 -3.27 -2.96 83.84 -2.41 -0.84 84.73 -3.08 -0.12 83.47 -3.56 3 0 11.73-999 ?-999 ?-999 ? CA CA A 101 mALA^G 84 -2.91 84.95 -4.37 -2.31 85.47 -4.97 -4.53 84.51 -6.11 -3.65 84.86 -6.89 -4.33 84.69 -4.64 -5.19 85.81 -4.13 2 0 15.39-999 ?-999 ?-999 ? CA CA A 101 mGLY^G 85 -5.67 83.94 -6.48 -6.30 83.77 -5.71 -6.03 82.13 -8.25 -6.28 81.25 -7.42 -5.98 83.62 -7.88-999.99-999.99-999.99 1 0 17.84-999 ?-999 ?-999 ? CA CA A 101 mARG.G 86 -5.81 81.87 -9.52 -5.45 82.64 -10.05 -4.79 79.80 -10.06 -4.80 78.57 -9.99 -6.08 80.58 -10.09 -6.58 80.76 -11.52 2 0 19.26-999 ?-999 ?-999 ? CA CA A 101 mTHR.G 87 -3.67 80.54 -10.06 -3.82 81.52 -9.99 -1.34 80.46 -9.14 -1.36 81.64 -8.81 -2.37 79.93 -10.17 -1.89 80.09 -11.61 2 0 16.34-999 ?-999 ?-999 ? CA CA A 101 mMETG 88 -0.46 79.58 -8.66 -0.52 78.69 -9.11 1.75 80.72 -7.97 2.86 80.20 -7.95 0.52 79.88 -7.59 1.08 78.57 -7.03 2 0 12.83-999 ?-999 ?-999 ? CA CA A 101 mVAL.G 89 1.57 82.01 -8.26 0.61 82.30 -8.24 3.70 83.13 -7.44 3.30 83.51 -6.33 2.70 82.90 -8.60 2.24 84.29 -9.04 3 0 10.65-999 ?-999 ?-999 ? CA CA A 101 mGLU.G 90 4.99 82.93 -7.71 5.18 82.52 -8.60 6.62 84.64 -7.04 6.64 85.09 -8.18 6.01 83.30 -6.72 7.20 82.31 -6.64 2 0 6.94-999 ?-999 ?-999 ? CA CA A 101 mGLU.G 91 7.16 85.25 -6.01 6.93 84.82 -5.13 9.15 86.22 -7.07 9.81 85.18 -7.05 8.00 86.42 -6.09 8.55 86.72 -4.71 2 0 -5.04-999 ?-999 ?-999 ? CA CA A 101s mVAL.G 92 9.37 87.22 -7.92 8.72 87.97 -7.84 11.60 88.08 -8.34 11.31 89.14 -7.80 10.48 87.19 -8.89 10.05 87.66 -10.33 3 0 6.04-999 ?-999 ?-999 ? CA CA G 98 mTHR.G 93 12.86 87.67 -8.48 12.97 86.80 -8.96 14.35 89.63 -8.88 14.30 89.49 -10.12 13.96 88.47 -7.93 15.19 87.58 -7.53 2 0 -4.15-999 ?-999 ?-999 ? CA CA G 98s mTHR.G 94 14.72 90.77 -8.29 14.82 90.69 -7.30 15.62 93.08 -8.15 15.36 93.14 -6.94 14.97 92.01 -9.03 13.64 92.59 -9.61 2 0 4.46-999 ?-999 ?-999 ? CA CA G 98 mPRO.G 95 16.50 93.91 -8.73 16.88 93.56 -9.58 15.92 96.42 -8.62 16.32 97.52 -9.07 16.84 95.22 -8.13 18.31 95.40 -8.54 3 0 7.70-999 ?-999 ?-999 ? CA CA G 98