HEADER VIRAL PROTEIN, UNKNOWN FUNCTION 11-JUN-08 3DF6 COMPND ORF99; COMPND 3 CHAIN: A, B, C, D; COMPND 4 SYNONYM: PUTATIVE UNCHARACTERIZED PROTEIN; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ACIDIANUS FILAMENTOUS VIRUS 1; SOURCE 3 ORGANISM_TAXID: 235266; SOURCE 4 GENE: ORF99; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: ROSETTA PLYSS; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PDEST17 AUTHOR A.GOULET,S.SPINELLI,D.PRANGISHVILI,H.VAN TILBEURGH, AUTHOR 2 C.CAMBILLAU,V.CAMPANACCI HET MSE A 27 8 HET MSE A 70 8 HET MSE B 27 8 HET MSE B 70 8 HET MSE C 27 8 HET MSE C 70 8 HET MSE D 27 8 HET MSE D 70 8 HET CA A 100 1 HET CA B 100 1 HET CA B 101 1 HET CA C 100 1 HET CA C 101 1 HET CA C 102 1 SITE 1 AC1 6 GLU A 99 ASN B 53 ASN B 54 GLU B 99 SITE 1 AC2 6 ASP A 95 HOH A 158 ASN B 68 HOH B 154 SITE 1 AC3 5 ASP B 15 GLU B 40 HOH B 184 HOH B 185 SITE 1 AC4 7 ASN C 68 GLU C 99 HOH C 125 HOH C 170 SITE 1 AC5 6 ASN C 53 ASN C 54 GLU C 99 HOH C 137 SITE 1 AC6 6 ASP C 15 GLU C 40 HOH C 111 HOH C 118 mASP~A 2 76.28 57.24 6.77 76.39 57.02 5.80 74.65 57.44 8.71 73.76 57.05 7.96 76.10 57.58 8.21 76.67 58.99 8.51 2 0 15.79-999 ?-999 ?-999 ? CA CA C 102 mTHR~A 3 74.45 57.78 9.97 75.26 58.20 10.39 72.00 58.44 10.20 70.88 57.95 10.11 73.19 57.58 10.69 73.45 57.76 12.19 2 0 17.93-999 ?-999 ?-999 ? CA CA C 102 mHIS~A 4 72.24 59.71 9.88 73.17 60.03 10.06 70.74 59.99 7.93 69.56 59.97 7.61 71.17 60.53 9.29 71.60 61.99 9.15 3 0 19.55-999 ?-999 ?-999 ? CA CA C 102 mGLU~A 5 71.71 59.56 7.13 72.64 59.69 7.49 70.73 57.60 5.99 69.82 57.28 5.22 71.42 58.95 5.83 72.69 58.81 4.99 2 0 16.31-999 ?-999 ?-999 ? CA CA C 102 mPHE~A 6 71.17 56.81 6.97 71.95 57.18 7.47 69.07 55.75 7.67 68.18 55.09 7.14 70.54 55.52 7.29 71.33 54.79 8.39 3 0 15.04-999 ?-999 ?-999 ? CA CA C 102 mHIS~A 7 68.81 56.71 8.55 69.61 57.20 8.90 66.56 57.50 7.79 65.40 57.12 7.68 67.42 56.98 8.94 67.33 57.86 10.20 3 0 18.45-999 ?-999 ?-999 ? CA CA C 102 mLYS~A 8 67.14 58.32 6.91 68.06 58.61 7.18 66.06 57.55 4.80 64.97 57.51 4.24 66.46 58.75 5.67 67.36 59.68 4.86 2 0 18.36-999 ?-999 ?-999 ? CA CA C 102 mLEU~A 9 66.95 56.58 4.67 67.84 56.77 5.08 65.43 54.54 4.62 64.57 54.03 3.93 66.60 55.34 3.97 67.84 54.47 3.73 3 0 15.30-999 ?-999 ?-999 ? CA CA C 102 mLEU~A 10 65.41 54.43 5.95 66.16 54.87 6.43 62.98 54.35 6.26 61.99 53.69 5.96 64.31 53.69 6.58 64.52 53.60 8.10 3 0 17.29-999 ?-999 ?-999 ? CA CA C 102 mILE~A 11 62.97 55.68 6.36 63.84 56.06 6.67 61.35 56.24 4.60 60.17 56.00 4.36 61.80 56.50 6.04 62.10 58.02 6.29 3 0 20.24-999 ?-999 ?-999 ? CA CA C 102 mLYS~A 12 62.29 56.26 3.66 63.20 56.50 4.01 61.55 54.52 1.98 60.73 54.29 1.07 62.01 55.97 2.25 63.23 56.29 1.38 2 0 18.49-999 ?-999 ?-999 ? CA CA C 102 mVAL~A 13 62.07 53.56 2.74 62.80 53.88 3.35 60.08 52.10 2.98 59.29 51.49 2.23 61.59 52.16 2.66 62.38 51.18 3.58 3 0 17.26-999 ?-999 ?-999 ? CA CA C 102 mVAL~A 14 59.69 52.72 4.10 60.43 53.08 4.65 57.46 53.51 3.33 56.40 53.01 2.95 58.27 52.82 4.45 58.07 53.49 5.83 3 0 20.99-999 ?-999 ?-999 ? CA CA C 102 mASP~A 15 57.99 54.60 2.78 58.86 54.87 3.20 57.12 54.42 0.48 56.02 54.41 -0.09 57.37 55.34 1.67 58.28 56.51 1.26 2 0 22.00-999 ?-999 ?-999 ? CA CA C 102 mLEU~A 16 58.14 53.65 0.11 58.96 53.77 0.66 57.07 51.57 -0.72 56.37 51.10 -1.62 58.03 52.71 -1.01 59.40 52.12 -1.35 3 0 20.03-999 ?-999 ?-999 ? CA CA C 102 mPHE~A 17 57.03 51.14 0.53 57.72 51.54 1.14 54.60 50.67 0.83 53.75 49.96 0.28 56.05 50.17 0.97 56.37 49.65 2.40 3 0 21.51-999 ?-999 ?-999 ? CA CA C 102 mLEU~A 18 54.32 51.90 1.30 55.10 52.36 1.72 52.56 52.73 -0.25 51.37 52.60 -0.56 52.99 52.49 1.19 52.86 53.79 2.03 3 0 22.21-999 ?-999 ?-999 ? CA CA A 100 mGLU~A 19 53.53 53.04 -1.14 54.42 53.21 -0.71 53.10 51.75 -3.24 52.73 51.68 -4.40 53.32 53.12 -2.59 54.53 53.74 -3.30 2 0 23.55-999 ?-999 ?-999 ? CA CA A 100 mASP.A 20 53.38 50.69 -2.49 53.64 50.91 -1.55 54.41 48.92 -4.00 54.28 47.93 -4.72 53.30 49.32 -3.00 51.91 48.99 -3.57 2 0 20.69-999 ?-999 ?-999 ? CA CA A 100 mARG.A 21 55.51 49.66 -4.04 55.46 50.52 -3.53 57.35 48.10 -3.99 57.74 47.06 -4.53 56.67 49.20 -4.80 57.60 50.36 -5.13 2 0 20.56-999 ?-999 ?-999 ? CA CA C 102 mILE^A 22 57.44 48.32 -2.67 57.22 49.25 -2.38 56.45 46.72 -1.34 55.65 47.44 -0.74 57.82 47.25 -1.76 58.69 47.75 -0.57 3 0 19.10-999 ?-999 ?-999 ? CA CA C 102 mLYS^A 23 56.17 45.47 -1.71 56.92 44.99 -2.16 54.66 44.68 0.05 53.64 45.05 0.61 54.85 44.88 -1.45 54.68 43.54 -2.17 2 0 18.33-999 ?-999 ?-999 ? CA CA A 100 mGLU^A 24 55.66 44.09 0.69 56.39 43.80 0.07 57.16 43.75 2.50 57.99 43.47 1.62 55.70 43.89 2.14 54.92 42.63 2.55 2 0 17.88-999 ?-999 ?-999 ? CA CA A 100 mPHE^A 25 57.50 43.95 3.79 56.73 44.14 4.40 59.02 43.71 5.73 58.06 43.97 6.48 58.91 43.88 4.22 59.67 45.18 3.80 3 0 19.31-999 ?-999 ?-999 ? CA CA C 102 mGLU^A 26 60.20 43.32 6.18 60.82 42.96 5.49 61.96 43.82 7.66 62.74 43.43 6.79 60.52 43.42 7.61 60.45 42.08 8.32 2 0 19.41-999 ?-999 ?-999 ? CA CA C 102 mMETA 27 62.31 44.55 8.71 61.54 44.89 9.25 63.91 44.71 10.54 63.11 45.25 11.33 63.72 44.83 9.03 64.11 46.23 8.60 2 0 17.56-999 ?-999 ?-999 ? CA CA C 102 mLYS^A 28 64.97 44.01 10.92 65.42 43.51 10.18 66.55 45.04 12.45 67.47 45.13 11.62 65.45 43.97 12.29 66.00 42.58 12.62 2 0 18.83-999 ?-999 ?-999 ? CA CA C 102 mLEU^A 29 66.45 45.82 13.52 65.79 45.52 14.20 67.62 47.31 15.10 66.88 46.91 16.01 67.26 47.02 13.67 66.43 48.25 13.26 3 0 18.86-999 ?-999 ?-999 ? CA CA C 102 mASN^A 30 68.69 48.07 15.31 69.30 48.19 14.53 69.45 50.10 16.43 70.64 50.30 16.34 68.90 48.68 16.65 69.78 47.83 17.60 2 0 20.94-999 ?-999 ?-999 ? CA CA C 102 mTHR^A 31 68.55 51.06 16.32 67.61 50.77 16.48 67.97 53.42 16.63 66.78 53.12 16.76 68.95 52.43 15.99 69.07 52.61 14.43 2 0 21.13-999 ?-999 ?-999 ? CA CA C 102 mTHR^A 32 68.48 54.57 17.06 69.44 54.73 16.83 67.24 56.66 16.90 68.06 57.43 16.43 67.67 55.51 17.80 68.42 56.06 19.03 2 0 24.24-999 ?-999 ?-999 ? CA CA C 102 mLEU^A 33 65.94 56.78 16.67 65.39 56.03 17.06 65.02 59.01 16.89 64.54 58.76 17.99 65.37 57.90 15.93 64.08 57.49 15.20 3 0 24.77-999 ?-999 ?-999 ? CA CA C 102 mASP~A 34 65.21 60.25 16.45 65.73 60.35 15.61 63.18 61.50 16.83 62.64 60.74 16.00 64.67 61.35 17.20 65.50 62.65 17.02 2 0 27.80-999 ?-999 ?-999 ? CA CA C 102 mGLU~A 35 62.53 62.43 17.48 63.11 63.00 18.06 60.65 62.93 15.95 59.67 62.39 15.45 61.09 62.61 17.38 60.69 63.73 18.33 2 0 30.33-999 ?-999 ?-999 ? CA CA C 102 mLEU~A 36 61.41 63.81 15.29 62.19 64.15 15.82 61.24 63.10 12.92 60.43 62.99 12.01 61.12 64.25 13.93 62.02 65.41 13.52 3 0 29.16-999 ?-999 ?-999 ? CA CA C 102 mGLU~A 37 62.27 62.27 13.09 62.87 62.49 13.87 61.41 60.10 12.38 60.90 59.55 11.40 62.51 61.14 12.21 63.86 60.51 12.51 2 0 25.52-999 ?-999 ?-999 ? CA CA C 102 mPHE~A 38 61.04 59.84 13.62 61.52 60.38 14.32 58.67 59.33 13.33 57.94 58.54 12.73 60.00 58.85 13.93 59.89 58.63 15.44 3 0 26.82-999 ?-999 ?-999 ? CA CA C 102 mGLU~A 39 58.36 60.62 13.49 59.01 61.13 14.05 57.17 61.05 11.35 56.17 60.67 10.75 57.17 61.19 12.86 57.00 62.67 13.23 2 0 29.23-999 ?-999 ?-999 ? CA CA C 102 mGLU~A 40 58.29 61.38 10.73 59.03 61.69 11.32 58.30 59.80 8.78 57.66 59.55 7.76 58.39 61.27 9.29 59.65 61.95 8.77 2 0 26.70-999 ?-999 ?-999 ? CA CA C 102 mLEU~A 41 58.91 58.86 9.51 59.40 59.23 10.30 57.45 56.89 9.01 57.17 56.12 8.07 58.87 57.44 9.19 59.57 56.62 10.29 3 0 24.31-999 ?-999 ?-999 ? CA CA C 102 mILE~A 42 56.57 57.28 9.92 56.93 57.97 10.54 54.24 57.51 9.09 53.18 56.97 8.72 55.22 56.76 10.00 54.78 56.82 11.48 3 0 27.22-999 ?-999 ?-999 ? CA CA C 102 mGLY~A 43 54.61 58.74 8.73 55.47 59.03 9.14 52.43 59.86 8.36 52.28 60.29 9.52 53.82 59.57 7.83-999.99-999.99-999.99 1 0 28.66-999 ?-999 ?-999 ? CA CA C 102 mLYS.A 44 51.42 59.59 7.54 51.68 59.13 6.69 49.05 58.79 7.88 48.26 58.66 6.93 50.04 59.96 7.91 49.52 61.13 7.04 2 0 27.94-999 ?-999 ?-999 ? CA CA A 100 mPRO.A 45 49.08 57.94 8.93 49.74 58.18 9.65 46.76 57.17 9.25 46.51 58.28 9.74 48.20 56.77 9.00 48.75 55.98 10.19 3 0 24.62-999 ?-999 ?-999 ? CA CA A 100 mASP.A 46 45.82 56.30 8.90 46.18 55.45 8.51 43.97 56.19 10.49 43.03 56.77 11.04 44.41 56.57 9.10 43.56 55.87 8.03 2 0 23.60-999 ?-999 ?-999 ? CA CA A 100 mSER^A 47 44.66 55.21 11.07 45.29 54.73 10.45 45.76 54.25 13.01 46.63 53.79 12.25 44.49 54.89 12.48 43.26 54.01 12.72 2 0 23.16-999 ?-999 ?-999 ? CA CA A 100 mSER^A 48 45.89 54.26 14.33 45.11 54.67 14.81 46.62 53.01 16.29 45.63 53.39 16.93 47.05 53.71 15.01 48.06 54.81 15.32 2 0 23.81-999 ?-999 ?-999 ? CA CA A 100 mASN^A 49 47.35 51.94 16.62 48.02 51.70 15.92 48.59 51.16 18.50 49.60 51.20 17.79 47.20 51.20 17.86 46.68 49.77 17.60 2 0 23.49-999 ?-999 ?-999 ? CA CA A 100 mSER^A 50 48.65 51.10 19.82 47.76 51.14 20.28 49.78 50.05 21.72 48.85 50.21 22.52 49.93 50.98 20.53 50.42 52.35 20.99 2 0 25.92-999 ?-999 ?-999 ? CA CA A 100 mALA^A 51 50.68 49.08 21.82 51.33 49.05 21.06 52.09 48.13 23.55 53.06 48.49 22.90 50.70 48.14 22.94 50.32 46.74 22.47 2 0 26.22-999 ?-999 ?-999 ? CA CA A 100 mGLU^A 52 52.18 47.71 24.80 51.31 47.44 25.20 53.54 46.28 26.19 52.57 45.81 26.79 53.45 47.64 25.50 53.50 48.78 26.53 2 0 29.04-999 ?-999 ?-999 ? CA CA A 100 mASN.A 53 54.70 45.65 26.12 55.37 46.10 25.54 56.36 44.46 27.43 57.33 44.49 26.68 54.96 44.41 26.85 54.81 43.21 25.90 2 0 29.46-999 ?-999 ?-999 ? CA CA A 100 mASN.A 54 56.45 44.48 28.75 55.55 44.50 29.19 58.69 45.58 29.15 59.90 45.38 29.14 57.71 44.47 29.51 58.37 43.08 29.40 2 0 32.48-999 ?-999 ?-999 ? CA CA C 100 mGLY.A 55 58.15 46.76 28.84 57.16 46.79 28.87 59.28 48.03 26.99 59.97 48.96 26.57 59.00 47.91 28.48-999.99-999.99-999.99 1 0 32.49-999 ?-999 ?-999 ? CA CA C 100 mILE^A 56 58.76 47.10 26.19 58.25 46.38 26.66 57.60 47.51 24.09 56.58 46.88 24.37 58.95 47.15 24.74 59.46 45.78 24.16 3 0 31.07-999 ?-999 ?-999 ? CA CA A 100 mPHE^A 57 57.60 48.55 23.27 58.49 48.99 23.16 56.26 48.50 21.16 57.23 48.52 20.41 56.38 48.99 22.58 56.37 50.52 22.49 3 0 29.03-999 ?-999 ?-999 ? CA CA A 100 mILE^A 58 55.03 48.14 20.76 54.35 48.08 21.49 53.60 48.79 18.97 52.54 48.74 19.60 54.77 47.86 19.35 54.47 46.34 19.06 3 0 25.45-999 ?-999 ?-999 ? CA CA A 100 mASP^A 59 53.84 49.71 18.03 54.80 49.80 17.76 52.32 49.89 16.15 53.17 49.44 15.36 52.74 50.51 17.47 53.13 51.97 17.21 2 0 24.87-999 ?-999 ?-999 ? CA CA A 100 mGLU^A 60 51.01 49.86 15.91 50.46 50.19 16.67 49.73 50.57 13.95 48.83 51.20 14.52 50.44 49.40 14.65 49.48 48.25 14.91 2 0 21.47-999 ?-999 ?-999 ? CA CA A 100 mTYR^A 61 50.17 50.87 12.74 50.93 50.30 12.44 48.87 51.39 10.69 49.38 50.49 10.04 49.60 51.95 11.93 50.70 52.91 11.49 3 0 21.80-999 ?-999 ?-999 ? CA CA A 100 mSER^A 62 47.68 51.92 10.41 47.40 52.63 11.05 46.74 52.64 8.26 46.47 53.79 8.62 46.87 51.51 9.27 45.47 51.09 9.71 2 0 19.49-999 ?-999 ?-999 ? CA CA A 100 mTYR^A 63 46.90 52.28 7.00 47.07 51.30 6.88 45.86 52.56 4.92 46.15 51.51 4.33 46.84 53.20 5.88 48.23 53.33 5.23 3 0 20.30-999 ?-999 ?-999 ? CA CA A 100 mASP^A 64 44.68 53.15 4.78 44.59 54.01 5.29 44.01 52.76 2.49 44.47 53.83 2.10 43.64 52.57 3.95 42.26 53.17 4.29 2 0 18.79-999 ?-999 ?-999 ? CA CA A 100 mALA.A 65 43.88 51.71 1.70 43.63 50.87 2.18 42.75 51.84 -0.44 42.46 52.76 -1.21 44.11 51.79 0.26 44.92 50.62 -0.23 2 0 18.32-999 ?-999 ?-999 ? CA CA A 100 mSER.A 66 41.89 50.87 -0.12 42.26 50.18 0.51 39.54 50.48 0.45 39.89 50.42 1.64 40.53 50.84 -0.64 40.43 49.82 -1.77 2 0 17.27-999 ?-999 ?-999 ? CA CA A 100 mGLU.A 67 38.32 50.23 0.03 38.22 50.43 -0.95 37.66 48.42 1.56 37.23 48.15 2.68 37.24 49.73 0.85 36.03 49.52 -0.07 2 0 16.30-999 ?-999 ?-999 ? CA CA A 100 mASN.A 68 38.50 47.63 0.91 38.86 48.03 0.07 40.30 46.13 1.81 40.61 45.35 2.70 38.83 46.30 1.41 38.40 45.21 0.41 2 0 12.59-999 ?-999 ?-999 ? CA CA A 100 mALA^A 69 41.19 46.88 1.15 40.78 47.54 0.53 43.23 47.83 2.22 42.82 49.02 2.19 42.63 46.75 1.33 43.31 46.76 -0.04 2 0 13.00-999 ?-999 ?-999 ? CA CA A 100 mMETA 70 44.23 47.44 3.00 44.37 46.45 3.04 46.45 47.94 3.94 46.73 46.75 3.97 45.03 48.42 3.73 44.42 48.73 5.08 2 0 15.02-999 ?-999 ?-999 ? CA CA A 100 mLYS^A 71 47.34 48.90 4.11 46.97 49.81 3.94 48.79 48.83 6.01 48.15 49.74 6.57 48.72 48.67 4.50 49.62 49.70 3.82 2 0 16.70-999 ?-999 ?-999 ? CA CA A 100 mLYS^A 72 49.52 47.94 6.68 49.86 47.18 6.12 51.29 48.14 8.32 52.05 47.35 7.75 49.78 48.08 8.09 49.19 46.93 8.91 2 0 17.39-999 ?-999 ?-999 ? CA CA A 100 mLEU^A 73 51.70 49.08 9.15 50.98 49.69 9.47 53.20 48.93 11.05 52.47 49.50 11.85 53.09 49.20 9.55 53.62 50.59 9.21 3 0 20.54-999 ?-999 ?-999 ? CA CA A 100 mPHE^A 74 54.12 48.05 11.43 54.62 47.61 10.68 55.76 48.27 13.11 56.72 47.97 12.36 54.37 47.74 12.80 54.35 46.24 13.01 3 0 21.55-999 ?-999 ?-999 ? CA CA A 100 mVAL^A 75 55.88 49.03 14.21 55.02 49.23 14.67 57.36 49.11 16.12 56.55 49.45 16.97 57.18 49.52 14.66 57.34 51.04 14.52 3 0 25.29-999 ?-999 ?-999 ? CA CA A 100 mGLU^A 76 58.42 48.35 16.39 58.96 48.11 15.59 59.90 48.76 18.23 60.90 48.93 17.52 58.73 47.91 17.75 59.11 46.43 17.72 2 0 26.94-999 ?-999 ?-999 ? CA CA A 100 mTYR^A 77 59.78 49.28 19.44 59.01 48.94 19.98 60.75 50.35 21.44 59.84 49.87 22.14 60.73 50.26 19.91 60.43 51.65 19.29 3 0 27.96-999 ?-999 ?-999 ? CA CA C 102 mVAL^A 78 61.81 50.97 21.93 62.50 51.19 21.24 62.09 52.82 23.43 62.97 53.41 22.79 61.96 51.30 23.34 63.20 50.64 23.96 3 0 30.32-999 ?-999 ?-999 ? CA CA C 102 mARG^A 79 61.20 53.43 24.18 60.50 52.83 24.55 62.51 55.24 25.25 62.84 54.54 26.23 61.27 54.87 24.44 60.02 55.33 25.16 2 0 32.38-999 ?-999 ?-999 ? CA CA C 102 mGLN^A 80 63.16 56.33 24.86 62.71 56.80 24.10 64.24 58.24 25.95 63.33 58.91 25.47 64.42 56.80 25.47 65.57 56.76 24.43 2 0 32.48-999 ?-999 ?-999 ? CA CA C 102 mPRO.A 81 65.09 58.71 26.89 65.74 58.07 27.30 65.18 61.05 26.02 65.73 60.62 24.99 64.99 60.14 27.23 66.13 60.35 28.25 3 0 35.01-999 ?-999 ?-999 ? CA CA C 102 mGLU.A 82 64.71 62.28 26.17 64.25 62.42 27.05 64.03 63.07 23.91 64.44 63.43 22.80 64.84 63.35 25.17 66.32 63.61 24.85 2 0 34.80-999 ?-999 ?-999 ? CA CA C 102 mPHE.A 83 62.88 62.43 24.09 62.70 62.19 25.04 62.66 61.34 21.87 62.53 61.68 20.69 61.96 62.10 23.00 61.25 63.35 22.44 3 0 33.65-999 ?-999 ?-999 ? CA CA C 102 mLYS^A 84 63.42 60.32 22.25 63.46 60.17 23.23 63.59 58.07 21.40 63.02 57.70 22.43 64.12 59.49 21.28 65.62 59.55 21.52 2 0 30.17-999 ?-999 ?-999 ? CA CA C 102 mTYR^A 85 63.75 57.29 20.33 64.34 57.68 19.62 64.07 54.99 19.60 64.44 55.14 18.44 63.13 55.97 20.25 61.84 56.07 19.42 3 0 28.39-999 ?-999 ?-999 ? CA CA C 102 mTHR^A 86 64.48 53.98 20.37 64.18 54.03 21.33 64.38 51.90 19.12 63.65 51.13 19.73 65.29 52.91 19.86 66.09 52.22 20.98 2 0 26.12-999 ?-999 ?-999 ? CA CA C 102 mVAL^A 87 64.46 51.94 17.79 65.11 52.61 17.43 64.36 49.72 16.81 65.53 49.65 16.40 63.65 51.07 16.95 63.38 51.74 15.56 3 0 24.07-999 ?-999 ?-999 ? CA CA C 102 mLEU^A 88 63.62 48.66 17.14 62.69 48.90 17.43 63.63 46.48 15.87 64.32 45.57 15.43 64.11 47.28 17.08 63.73 46.53 18.35 3 0 23.43-999 ?-999 ?-999 ? CA CA C 102 mSER^A 89 62.42 46.78 15.38 61.89 47.39 15.96 60.94 47.13 13.44 60.22 47.88 14.10 61.97 46.24 14.10 61.43 44.79 14.23 2 0 22.34-999 ?-999 ?-999 ? CA CA C 102 mILE^A 90 60.89 47.04 12.11 61.63 46.50 11.71 59.33 46.62 10.36 60.12 45.93 9.70 59.84 47.67 11.32 60.35 48.90 10.55 3 0 22.01-999 ?-999 ?-999 ? CA CA C 102 mLYS^A 91 58.00 46.48 10.30 57.49 47.11 10.89 56.19 46.11 8.73 55.34 46.76 9.37 57.38 45.48 9.44 56.90 44.28 10.26 2 0 21.09-999 ?-999 ?-999 ? CA CA A 100 mGLY^A 92 56.14 45.91 7.41 56.93 45.42 7.05 54.30 45.18 6.02 54.92 44.31 5.37 55.03 46.38 6.59-999.99-999.99-999.99 1 0 19.14-999 ?-999 ?-999 ? CA CA A 100 mVAL^A 93 52.99 45.11 6.25 52.63 45.87 6.79 50.94 44.52 5.02 50.53 45.66 5.21 52.19 44.01 5.74 51.77 43.01 6.87 3 0 15.35-999 ?-999 ?-999 ? CA CA A 100 mASN^A 94 50.34 43.66 4.18 50.83 42.81 4.03 47.96 43.28 4.31 48.12 42.12 4.71 49.06 43.98 3.56 49.05 43.57 2.08 2 0 12.94-999 ?-999 ?-999 ? CA CA A 100 mASP^A 95 46.85 43.97 4.52 46.86 44.90 4.15 44.45 43.72 4.47 44.42 44.67 3.67 45.72 43.38 5.24 45.67 43.92 6.68 2 0 -10.77-999 ?-999 ?-999 ? CA CA A 100s mTRP^A 96 43.42 42.90 4.67 43.60 42.16 5.32 41.08 42.98 5.01 41.23 42.23 5.98 42.16 43.10 3.98 41.97 42.05 2.89 3 0 9.23-999 ?-999 ?-999 ? CA CA A 100 mVAL.A 97 39.98 43.70 4.80 40.04 44.27 3.98 38.13 42.25 5.68 37.91 41.65 6.73 38.81 43.63 5.69 37.80 44.74 5.32 3 0 10.16-999 ?-999 ?-999 ? CA CA A 100 mARG.A 98 37.82 41.76 4.49 38.09 42.33 3.71 38.10 39.31 4.28 39.20 39.42 3.74 37.13 40.49 4.35 36.25 40.50 3.10 2 0 7.56-999 ?-999 ?-999 ? CA CA A 100 mGLU.A 99 37.66 38.16 4.78 36.81 38.23 5.29 38.38 36.47 3.10 39.27 35.76 2.64 38.40 36.90 4.58 37.81 35.80 5.47 2 0 -4.04-999 ?-999 ?-999 ? CA CA A 100s mGLY~B 1 92.30 40.53 -31.66 91.45 40.90 -31.29 93.93 38.65 -31.55 93.03 37.94 -31.09 93.58 39.98 -32.21-999.99-999.99-999.99 1 0 20.60-999 ?-999 ?-999 ? CA CA B 101 mASP~B 2 95.21 38.33 -31.47 95.84 39.03 -31.81 95.17 36.78 -29.49 94.87 35.65 -29.14 95.63 37.03 -30.93 97.14 36.79 -31.09 2 0 19.99-999 ?-999 ?-999 ? CA CA B 101 mTHR~B 3 95.09 37.84 -28.68 95.30 38.69 -29.16 93.24 37.53 -27.00 92.87 36.65 -26.22 94.74 37.77 -27.25 95.21 39.05 -26.53 2 0 18.10-999 ?-999 ?-999 ? CA CA B 101 mHIS~B 4 92.38 38.32 -27.64 92.79 39.08 -28.15 90.64 36.63 -28.12 89.80 35.92 -27.56 90.95 38.03 -27.58 90.10 39.08 -28.32 3 0 15.51-999 ?-999 ?-999 ? CA CA B 101 mGLU~B 5 91.31 36.24 -29.21 91.90 36.94 -29.61 91.61 33.84 -28.72 90.97 32.81 -28.59 91.18 34.88 -29.75 91.99 34.67 -31.03 2 0 15.17-999 ?-999 ?-999 ? CA CA B 101 mPHE~B 6 92.72 34.11 -28.04 93.17 34.96 -28.32 92.18 33.09 -25.88 91.88 31.96 -25.46 93.22 33.24 -26.97 94.55 33.78 -26.44 3 0 14.90-999 ?-999 ?-999 ? CA CA B 101 mHIS~B 7 91.58 34.21 -25.44 91.85 35.05 -25.91 89.36 33.41 -24.77 88.76 32.68 -23.98 90.62 34.15 -24.35 90.27 35.56 -23.82 3 0 12.10-999 ?-999 ?-999 ? CA CA B 101 mLYS~B 8 88.96 33.59 -26.03 89.50 34.25 -26.55 88.05 31.35 -26.58 87.15 30.59 -26.27 87.81 32.85 -26.56 87.48 33.32 -27.97 2 0 10.14-999 ?-999 ?-999 ? CA CA B 101 mLEU~B 9 89.25 30.93 -27.00 89.84 31.65 -27.38 89.54 29.00 -25.46 89.10 27.87 -25.25 89.66 29.53 -26.90 91.09 29.30 -27.44 3 0 11.07-999 ?-999 ?-999 ? CA CA B 101 mLEU~B 10 89.97 29.80 -24.48 90.32 30.68 -24.79 88.47 29.13 -22.65 88.19 28.14 -21.99 89.91 29.39 -23.07 90.57 30.45 -22.16 3 0 9.90-999 ?-999 ?-999 ? CA CA B 101 mILE~B 11 87.57 30.02 -23.05 87.97 30.79 -23.55 85.57 28.60 -23.48 84.82 27.85 -22.89 86.13 29.87 -22.80 85.38 31.18 -23.25 3 0 6.22-999 ?-999 ?-999 ? CA CA B 101 mLYS~B 12 85.97 28.36 -24.72 86.58 29.07 -25.09 86.11 25.87 -24.83 85.42 24.83 -24.84 85.58 27.16 -25.48 86.06 27.29 -26.94 2 0 7.08-999 ?-999 ?-999 ? CA CA B 101 mVAL~B 13 87.32 25.92 -24.28 87.79 26.78 -24.45 86.94 24.41 -22.35 86.58 23.24 -22.18 87.87 24.77 -23.51 89.32 25.04 -23.00 3 0 8.99-999 ?-999 ?-999 ? CA CA B 101 mVAL~B 14 86.54 25.42 -21.58 86.93 26.31 -21.82 84.25 24.70 -20.95 83.70 23.78 -20.32 85.61 25.22 -20.47 85.49 26.48 -19.57 3 0 6.54-999 ?-999 ?-999 ? CA CA B 101 mASP~B 15 83.74 25.24 -22.06 84.25 26.02 -22.41 82.63 23.22 -23.00 81.71 22.44 -22.72 82.51 24.72 -22.67 82.11 25.49 -23.95 2 0 -4.96-999 ?-999 ?-999 ? CA CA B 101s mLEU~B 16 83.75 22.84 -23.61 84.40 23.58 -23.77 84.12 20.53 -22.78 83.69 19.39 -22.82 83.98 21.45 -23.99 85.21 21.31 -24.90 3 0 8.77-999 ?-999 ?-999 ? CA CA B 101 mPHE~B 17 84.75 21.05 -21.74 85.16 21.95 -21.91 83.42 20.18 -19.88 83.10 19.10 -19.41 84.82 20.37 -20.46 85.74 21.15 -19.51 3 0 9.67-999 ?-999 ?-999 ? CA CA B 101 mLEU~B 18 82.57 21.22 -19.90 82.94 22.06 -20.30 80.34 20.08 -20.13 79.51 19.39 -19.50 81.22 21.08 -19.36 80.51 22.45 -19.19 3 0 8.04-999 ?-999 ?-999 ? CA CA B 101 mGLU~B 19 80.53 20.01 -21.45 81.14 20.73 -21.79 80.51 17.63 -22.12 79.99 16.65 -22.64 79.94 19.01 -22.34 80.23 19.37 -23.80 2 0 9.91-999 ?-999 ?-999 ? CA CA B 101 mASP.B 20 81.63 17.56 -21.40 81.92 18.43 -21.00 83.00 15.75 -22.49 83.26 14.55 -22.59 82.36 16.31 -21.21 81.48 15.25 -20.55 2 0 12.73-999 ?-999 ?-999 ? CA CA B 101 mARG.B 21 83.29 16.63 -23.47 82.87 17.53 -23.38 85.59 16.25 -24.00 86.37 15.30 -24.18 84.18 16.22 -24.57 83.96 17.08 -25.81 2 0 13.66-999 ?-999 ?-999 ? CA CA B 101 mILE^B 22 85.90 17.32 -23.26 85.26 18.08 -23.29 86.67 16.75 -21.12 85.78 17.29 -20.49 87.12 17.33 -22.47 87.76 18.74 -22.37 3 0 13.50-999 ?-999 ?-999 ? CA CA B 101 mLYS^B 23 87.21 15.60 -20.72 87.94 15.24 -21.29 87.19 15.75 -18.29 86.42 16.02 -17.38 86.71 14.96 -19.50 87.21 13.52 -19.38 2 0 15.42-999 ?-999 ?-999 ? CA CA B 101 mGLU^B 24 88.49 16.03 -18.27 88.99 15.64 -19.04 90.29 17.55 -17.85 90.82 17.09 -18.88 89.12 16.84 -17.23 89.65 15.95 -16.10 2 0 15.46-999 ?-999 ?-999 ? CA CA B 101 mPHE^B 25 90.75 18.63 -17.21 90.26 18.86 -16.37 92.50 20.30 -16.70 91.85 20.62 -15.69 91.90 19.38 -17.75 91.46 20.22 -18.98 3 0 15.42-999 ?-999 ?-999 ? CA CA B 101 mGLU^B 26 93.73 20.73 -16.95 94.16 20.25 -17.72 95.18 22.62 -17.16 95.70 22.08 -18.13 94.39 21.80 -16.18 95.45 21.26 -15.22 2 0 16.60-999 ?-999 ?-999 ? CA CA B 101 mMETB 27 95.34 23.91 -16.87 94.84 24.20 -16.05 96.74 25.84 -16.74 96.01 26.37 -15.88 96.17 24.80 -17.67 95.33 25.52 -18.71 2 0 16.83-999 ?-999 ?-999 ? CA CA B 101 mLYS^B 28 98.03 26.10 -16.91 98.50 25.45 -17.51 98.79 28.35 -17.31 99.15 28.14 -18.48 98.71 27.22 -16.28 100.10 26.78 -15.84 2 0 19.20-999 ?-999 ?-999 ? CA CA B 101 mLEU^B 29 98.47 29.56 -16.85 98.34 29.60 -15.86 98.66 32.02 -17.01 98.62 32.10 -15.77 98.32 30.70 -17.73 96.81 30.93 -18.02 3 0 18.52-999 ?-999 ?-999 ? CA CA B 101 mASN^B 30 98.92 33.06 -17.82 98.92 32.87 -18.80 98.63 35.38 -18.21 99.36 35.94 -19.01 99.18 34.36 -17.23 100.65 34.62 -16.91 2 0 20.14-999 ?-999 ?-999 ? CA CA B 101 mTHR^B 31 97.32 35.59 -18.14 96.86 35.15 -17.37 95.48 37.15 -18.45 94.82 36.63 -17.54 96.63 36.41 -19.11 96.18 35.56 -20.35 2 0 18.19-999 ?-999 ?-999 ? CA CA B 101 mTHR^B 32 95.24 38.38 -18.90 95.76 38.63 -19.72 92.98 39.40 -19.03 92.97 39.98 -20.13 94.28 39.25 -18.23 94.90 40.63 -17.89 2 0 17.74-999 ?-999 ?-999 ? CA CA B 101 mLEU^B 33 91.89 38.85 -18.48 92.04 38.42 -17.59 89.81 40.10 -18.68 89.96 40.54 -17.52 90.59 38.89 -19.13 89.76 37.63 -18.82 3 0 14.59-999 ?-999 ?-999 ? CA CA B 101 mASP.B 34 88.97 40.64 -19.57 89.07 40.29 -20.51 86.82 40.97 -18.48 86.71 39.73 -18.46 88.01 41.65 -19.17 87.58 42.59 -20.32 2 0 15.12-999 ?-999 ?-999 ? CA CA B 101 mGLU~B 35 85.95 41.78 -17.88 86.12 42.75 -18.00 83.93 40.29 -17.95 83.57 39.22 -17.49 84.84 41.22 -17.13 84.01 42.32 -16.48 2 0 13.81-999 ?-999 ?-999 ? CA CA B 101 mLEU~B 36 83.57 40.70 -19.16 83.89 41.62 -19.39 83.38 38.49 -20.33 82.69 37.46 -20.28 82.76 39.86 -20.05 82.47 40.57 -21.39 3 0 11.35-999 ?-999 ?-999 ? CA CA B 101 mGLU~B 37 84.68 38.48 -20.63 85.12 39.38 -20.65 85.39 36.31 -19.65 85.15 35.12 -19.75 85.38 37.22 -20.89 86.79 37.45 -21.41 2 0 9.84-999 ?-999 ?-999 ? CA CA B 101 mPHE~B 38 85.65 36.90 -18.49 85.85 37.88 -18.56 84.27 35.58 -16.93 84.16 34.41 -16.54 85.66 36.17 -17.23 86.14 37.09 -16.08 3 0 9.94-999 ?-999 ?-999 ? CA CA B 101 mGLU~B 39 83.22 36.38 -17.13 83.47 37.33 -17.36 81.49 34.80 -17.98 80.88 33.82 -17.57 81.84 35.92 -17.01 80.85 37.08 -17.11 2 0 8.36-999 ?-999 ?-999 ? CA CA B 101 mGLU~B 40 81.91 34.93 -19.24 82.36 35.80 -19.44 82.48 32.60 -19.84 82.03 31.49 -20.10 81.72 33.87 -20.24 82.22 34.28 -21.63 2 0 -5.32-999 ?-999 ?-999 ? CA CA B 101s mLEU~B 41 83.65 32.76 -19.24 83.91 33.72 -19.09 83.74 30.75 -17.82 83.74 29.52 -17.91 84.47 31.63 -18.85 85.78 32.13 -18.26 3 0 5.59-999 ?-999 ?-999 ? CA CA B 101 mILE~B 42 83.12 31.41 -16.85 83.10 32.40 -16.99 81.07 30.35 -15.85 80.62 29.38 -15.26 82.54 30.74 -15.69 82.79 31.59 -14.45 3 0 6.24-999 ?-999 ?-999 ? CA CA B 101 mGLY~B 43 80.33 31.11 -16.65 80.79 31.93 -16.98 78.04 30.90 -15.82 78.11 31.89 -15.08 78.98 30.75 -16.99-999.99-999.99-999.99 1 0 4.76-999 ?-999 ?-999 ? CA CA B 101 mLYS.B 44 77.19 29.90 -15.64 77.35 29.13 -16.25 76.26 28.74 -13.70 75.51 27.79 -13.80 76.13 29.94 -14.64 74.76 29.90 -15.35 2 0 7.78-999 ?-999 ?-999 ? CA CA B 101 mPRO.B 45 77.24 28.76 -12.79 77.81 29.59 -12.74 76.26 27.38 -10.95 75.60 28.33 -10.54 77.39 27.57 -11.95 78.73 27.78 -11.22 3 0 9.73-999 ?-999 ?-999 ? CA CA B 101 mASP.B 46 76.03 26.14 -10.55 76.61 25.44 -10.98 75.44 26.23 -8.15 74.61 26.48 -7.29 75.00 25.87 -9.55 74.52 24.43 -9.66 2 0 13.08-999 ?-999 ?-999 ? CA CA B 101 mSER^B 47 76.76 26.20 -7.93 77.30 25.82 -8.68 78.74 27.20 -6.88 79.40 26.87 -7.85 77.32 26.71 -6.68 77.26 25.68 -5.55 2 0 14.93-999 ?-999 ?-999 ? CA CA B 101 mSER^B 48 79.19 28.05 -5.96 78.54 28.28 -5.24 81.07 28.82 -4.63 80.29 28.98 -3.68 80.53 28.59 -6.03 80.55 29.92 -6.79 2 0 15.15-999 ?-999 ?-999 ? CA CA B 101 mASN^B 49 82.39 28.79 -4.52 82.87 28.39 -5.30 84.33 29.98 -3.77 84.93 29.62 -4.79 83.04 29.32 -3.34 83.19 28.28 -2.20 2 0 14.13-999 ?-999 ?-999 ? CA CA C 101 mSER^B 50 84.71 31.02 -3.03 84.18 31.17 -2.20 86.73 32.01 -2.24 86.25 32.38 -1.17 85.83 31.86 -3.43 85.33 33.25 -3.90 2 0 14.25-999 ?-999 ?-999 ? CA CA C 101 mALA^B 51 88.01 31.67 -2.38 88.24 31.28 -3.27 90.09 32.80 -1.77 90.59 32.66 -2.88 88.97 31.87 -1.29 89.54 30.51 -0.80 2 0 12.17-999 ?-999 ?-999 ? CA CA C 101 mGLU^B 52 90.42 33.79 -0.96 89.84 33.86 -0.16 92.71 34.29 -0.34 92.56 34.09 0.87 91.53 34.69 -1.23 91.11 36.13 -0.94 2 0 14.00-999 ?-999 ?-999 ? CA CA C 101 mASN^B 53 93.87 34.17 -0.96 93.81 34.27 -1.95 96.25 34.68 -0.91 96.47 34.50 -2.12 95.11 33.90 -0.24 95.40 32.40 -0.26 2 0 -14.20-999 ?-999 ?-999 ? CA CA C 101s mASN.B 54 96.92 35.53 -0.15 96.55 35.62 0.77 97.81 37.07 -1.91 98.63 37.08 -2.83 98.10 36.27 -0.64 99.29 35.30 -0.86 2 0 -17.36-999 ?-999 ?-999 ? CA CA C 101s mGLY.B 55 96.66 37.72 -1.97 96.07 37.57 -1.17 95.80 37.80 -4.33 95.56 38.40 -5.38 96.30 38.57 -3.11-999.99-999.99-999.99 1 0 19.36-999 ?-999 ?-999 ? CA CA C 101 mILE^B 56 95.62 36.49 -4.20 95.85 36.14 -3.29 93.85 34.93 -4.85 93.76 34.41 -3.72 95.14 35.66 -5.29 96.24 34.63 -5.73 3 0 18.86-999 ?-999 ?-999 ? CA CA C 101 mPHE^B 57 92.85 34.91 -5.74 93.03 35.44 -6.56 91.63 32.81 -6.16 91.98 32.72 -7.35 91.62 34.15 -5.49 90.40 34.89 -6.02 3 0 17.28-999 ?-999 ?-999 ? CA CA C 101 mILE^B 58 91.22 31.76 -5.42 91.15 31.90 -4.44 89.42 30.25 -5.87 88.98 30.17 -4.72 90.90 30.49 -6.11 91.73 29.28 -5.66 3 0 16.47-999 ?-999 ?-999 ? CA CA C 101 mASP^B 59 88.65 30.24 -6.96 89.15 30.42 -7.81 86.94 28.58 -7.44 87.59 28.11 -8.41 87.22 29.98 -6.90 86.43 30.97 -7.77 2 0 15.93-999 ?-999 ?-999 ? CA CA B 101 mGLU^B 60 85.97 27.93 -6.82 85.57 28.42 -6.04 84.10 26.76 -7.65 83.25 27.22 -6.85 85.54 26.61 -7.23 85.68 25.65 -6.06 2 0 15.09-999 ?-999 ?-999 ? CA CA B 101 mTYR^B 61 83.82 26.44 -8.91 84.62 26.16 -9.45 81.98 25.09 -9.76 82.69 24.30 -10.40 82.49 26.51 -9.46 82.49 27.33 -10.76 3 0 12.16-999 ?-999 ?-999 ? CA CA B 101 mSER^B 62 80.77 24.78 -9.31 80.30 25.52 -8.84 79.02 23.51 -10.43 78.22 24.45 -10.34 80.22 23.42 -9.50 79.84 22.79 -8.15 2 0 12.87-999 ?-999 ?-999 ? CA CA B 101 mTYR^B 63 78.91 22.54 -11.33 79.61 21.83 -11.24 77.25 21.13 -12.29 77.98 20.13 -12.37 77.87 22.52 -12.34 78.44 22.79 -13.76 3 0 11.11-999 ?-999 ?-999 ? CA CA B 101 mASP^B 64 75.94 21.05 -12.14 75.49 21.93 -12.03 75.34 19.21 -13.58 74.88 19.86 -14.51 75.24 19.75 -12.16 73.75 19.92 -11.79 2 0 13.09-999 ?-999 ?-999 ? CA CA B 100 mALA.B 65 75.96 18.05 -13.78 76.22 17.58 -12.94 75.16 16.55 -15.60 74.59 16.66 -16.68 76.21 17.55 -15.14 77.61 16.93 -15.24 2 0 12.41-999 ?-999 ?-999 ? CA CA B 100 mSER.B 66 74.91 15.57 -14.76 75.37 15.67 -13.87 73.61 13.98 -13.74 73.94 14.64 -12.73 74.05 14.46 -15.09 74.82 13.38 -15.84 2 0 9.29-999 ?-999 ?-999 ? CA CA B 100 mGLU.B 67 72.86 12.89 -13.70 72.77 12.40 -14.57 73.20 12.42 -11.20 72.89 13.05 -10.17 72.25 12.47 -12.44 71.48 11.16 -12.60 2 0 5.90-999 ?-999 ?-999 ? CA CA B 100 mASN.B 68 74.30 11.68 -11.30 74.38 11.15 -12.14 76.61 12.36 -10.62 77.58 12.33 -9.88 75.29 11.68 -10.21 75.58 10.26 -9.71 2 0 -5.51-999 ?-999 ?-999 ? CA CA B 100s mALA^B 69 76.67 12.98 -11.78 75.82 12.95 -12.31 77.85 15.14 -11.92 76.84 15.82 -12.15 77.89 13.64 -12.22 78.16 13.38 -13.70 2 0 9.07-999 ?-999 ?-999 ? CA CA B 100 mMETB 70 78.96 15.63 -11.40 79.64 14.94 -11.14 80.44 17.45 -11.92 81.43 16.71 -11.90 79.15 17.04 -11.22 79.24 17.34 -9.73 2 0 12.20-999 ?-999 ?-999 ? CA CA B 100 mLYS^B 71 80.43 18.63 -12.56 79.53 19.06 -12.64 82.09 20.28 -12.11 81.24 21.05 -11.63 81.67 19.19 -13.06 81.49 19.78 -14.45 2 0 12.69-999 ?-999 ?-999 ? CA CA B 101 mLYS^B 72 83.39 20.34 -11.83 83.92 19.61 -12.26 85.06 22.11 -11.77 85.92 21.49 -12.41 83.98 21.37 -10.98 84.57 20.78 -9.71 2 0 13.19-999 ?-999 ?-999 ? CA CA B 101 mLEU^B 73 84.99 23.43 -11.73 84.21 23.77 -11.20 86.63 25.16 -11.32 85.96 25.83 -10.54 85.96 24.31 -12.40 85.25 25.23 -13.41 3 0 11.43-999 ?-999 ?-999 ? CA CA B 101 mPHE^B 74 87.96 25.12 -11.28 88.38 24.48 -11.93 89.43 26.98 -11.18 90.06 26.63 -12.20 88.73 25.94 -10.36 89.79 25.10 -9.67 3 0 14.07-999 ?-999 ?-999 ? CA CA B 101 mVAL^B 75 89.30 28.25 -10.79 88.74 28.36 -9.97 90.77 30.13 -10.51 90.25 30.59 -9.47 89.93 29.35 -11.51 88.92 30.30 -12.23 3 0 13.71-999 ?-999 ?-999 ? CA CA B 101 mGLU^B 76 92.06 30.24 -10.80 92.34 29.75 -11.63 93.25 32.34 -10.63 93.68 32.38 -11.80 92.97 31.00 -9.97 94.27 30.23 -9.80 2 0 17.12-999 ?-999 ?-999 ? CA CA B 101 mTYR^B 77 92.96 33.44 -9.93 92.67 33.29 -8.98 93.41 35.91 -9.58 93.20 35.80 -8.37 93.09 34.75 -10.55 91.82 35.06 -11.39 3 0 17.70-999 ?-999 ?-999 ? CA CA B 101 mVAL^B 78 93.94 37.00 -10.15 94.16 36.88 -11.12 93.16 39.28 -9.96 93.03 39.48 -11.18 94.17 38.25 -9.45 95.60 38.76 -9.68 3 0 20.20-999 ?-999 ?-999 ? CA CA C 102 mARG^B 79 92.43 39.90 -9.03 92.57 39.54 -8.11 92.29 42.28 -9.67 92.99 42.79 -8.81 91.52 41.00 -9.37 90.52 41.26 -8.25 2 0 16.94-999 ?-999 ?-999 ? CA CA C 102 mGLN^B 80 92.15 42.76 -10.89 91.55 42.21 -11.47 91.90 45.19 -11.35 90.67 45.03 -11.35 92.83 43.97 -11.35 93.44 43.73 -12.74 2 0 18.35-999 ?-999 ?-999 ? CA CA C 102 mPRO.B 81 92.47 46.42 -11.31 93.46 46.45 -11.18 90.83 47.54 -12.77 91.19 46.80 -13.68 91.62 47.60 -11.46 92.62 48.76 -11.50 3 0 17.31-999 ?-999 ?-999 ? CA CA C 102 mGLU.B 82 89.76 48.32 -12.86 89.58 48.85 -12.02 88.32 47.06 -14.48 88.19 46.78 -15.68 88.91 48.41 -14.05 89.64 49.13 -15.20 2 0 16.83-999 ?-999 ?-999 ? CA CA C 102 mPHE.B 83 87.95 46.25 -13.49 88.26 46.54 -12.58 87.89 44.06 -14.65 87.32 43.56 -15.62 87.17 45.04 -13.72 85.77 45.41 -14.26 3 0 15.24-999 ?-999 ?-999 ? CA CA C 102 mLYS^B 84 89.17 43.83 -14.36 89.51 44.38 -13.60 90.43 41.74 -14.15 90.49 41.94 -12.94 89.97 42.85 -15.08 91.16 43.52 -15.78 2 0 18.12-999 ?-999 ?-999 ? CA CA B 101 mTYR^B 85 90.75 40.59 -14.73 90.77 40.62 -15.73 92.25 38.72 -14.61 92.16 38.24 -15.74 91.04 39.39 -13.97 89.80 38.46 -14.02 3 0 16.74-999 ?-999 ?-999 ? CA CA B 101 mTHR^B 86 93.38 38.70 -13.91 93.36 39.20 -13.05 94.46 36.53 -13.99 94.60 36.18 -12.81 94.56 37.99 -14.41 95.88 38.63 -13.94 2 0 18.30-999 ?-999 ?-999 ? CA CA B 101 mVAL^B 87 94.23 35.68 -14.99 94.20 36.11 -15.90 95.38 33.54 -14.80 96.16 33.68 -15.76 94.03 34.26 -14.77 93.02 33.66 -15.79 3 0 16.16-999 ?-999 ?-999 ? CA CA B 101 mLEU^B 88 95.65 32.83 -13.71 94.91 32.84 -13.03 96.79 30.62 -13.78 97.75 29.98 -14.19 96.92 32.11 -13.51 97.44 32.35 -12.10 3 0 18.66-999 ?-999 ?-999 ? CA CA B 101 mSER^B 89 95.62 30.06 -13.49 94.96 30.69 -13.07 93.86 28.38 -13.85 93.03 29.14 -13.32 95.35 28.65 -13.78 96.08 27.67 -12.81 2 0 16.85-999 ?-999 ?-999 ? CA CA B 101 mILE^B 90 93.53 27.31 -14.57 94.30 26.86 -15.04 92.28 25.30 -14.56 93.22 24.70 -15.09 92.17 26.82 -14.67 91.48 27.25 -16.01 3 0 13.76-999 ?-999 ?-999 ? CA CA B 101 mLYS^B 91 91.35 24.67 -13.85 90.67 25.28 -13.42 89.89 22.73 -13.73 89.02 23.35 -13.09 91.33 23.22 -13.73 92.06 22.75 -12.47 2 0 14.51-999 ?-999 ?-999 ? CA CA B 101 mGLY^B 92 89.65 21.64 -14.46 90.44 21.26 -14.94 88.42 19.62 -14.07 89.25 18.84 -14.58 88.32 21.06 -14.55-999.99-999.99-999.99 1 0 13.05-999 ?-999 ?-999 ? CA CA B 101 mVAL^B 93 87.59 19.27 -13.08 87.03 20.01 -12.72 86.08 17.37 -12.60 85.10 18.13 -12.50 87.53 17.91 -12.57 88.13 17.77 -11.11 3 0 15.72-999 ?-999 ?-999 ? CA CA B 101 mASN^B 94 85.97 16.06 -12.69 86.84 15.59 -12.89 84.53 14.90 -11.11 85.50 14.49 -10.50 84.70 15.36 -12.52 84.68 14.12 -13.42 2 0 15.36-999 ?-999 ?-999 ? CA CA B 100 mASP^B 95 83.30 14.88 -10.62 82.60 15.27 -11.22 81.73 13.51 -9.39 80.81 13.85 -10.13 83.03 14.32 -9.30 82.90 15.45 -8.27 2 0 13.09-999 ?-999 ?-999 ? CA CA B 100 mTRP^B 96 81.68 12.40 -8.66 82.55 12.13 -8.25 79.83 12.24 -7.24 80.50 12.32 -6.21 80.43 11.68 -8.50 80.70 10.18 -8.30 3 0 9.58-999 ?-999 ?-999 ? CA CA B 100 mVAL.B 97 78.55 12.58 -7.31 78.10 12.39 -8.18 76.57 12.46 -5.95 76.01 11.85 -6.88 77.89 13.18 -6.17 77.66 14.70 -6.37 3 0 8.96-999 ?-999 ?-999 ? CA CA B 100 mARG.B 98 76.07 12.53 -4.72 76.67 12.94 -4.03 73.73 12.91 -5.16 73.85 14.12 -5.14 74.74 12.02 -4.45 74.45 12.02 -2.96 2 0 7.41-999 ?-999 ?-999 ? CA CA B 100 mGLU.B 99 72.76 12.28 -5.80 72.83 11.28 -5.75 70.69 13.50 -5.48 70.47 12.92 -4.40 71.69 12.97 -6.50 71.02 11.99 -7.48 2 0 -6.36-999 ?-999 ?-999 ? CA CA B 100s mGLY.C 1 59.52 58.60 -7.11 60.08 59.22 -6.56 59.47 57.10 -9.10 58.90 56.63 -10.09 58.68 57.67 -7.94-999.99-999.99-999.99 1 0 22.25-999 ?-999 ?-999 ? CA CA C 102 mASP~C 2 60.80 57.13 -8.96 61.11 57.46 -8.07 62.25 55.28 -9.81 62.70 54.94 -8.72 61.69 56.71 -10.03 62.81 57.75 -10.17 2 0 20.00-999 ?-999 ?-999 ? CA CA C 102 mTHR~C 3 62.23 54.49 -10.88 61.87 54.95 -11.68 64.20 52.91 -10.69 64.63 52.02 -9.95 62.68 53.09 -10.89 62.19 52.42 -12.20 2 0 17.91-999 ?-999 ?-999 ? CA CA C 102 mHIS~C 4 65.00 53.75 -11.34 64.54 54.35 -12.00 66.77 54.07 -9.60 67.61 53.41 -8.99 66.44 53.78 -11.08 67.13 54.78 -12.01 3 0 15.54-999 ?-999 ?-999 ? CA CA C 102 mGLU~C 5 66.10 55.06 -9.02 65.44 55.52 -9.63 65.88 54.29 -6.73 66.51 54.03 -5.72 66.31 55.44 -7.64 65.55 56.72 -7.28 2 0 15.02-999 ?-999 ?-999 ? CA CA C 102 mPHE~C 6 64.81 53.61 -7.14 64.38 53.99 -7.96 65.36 51.32 -6.41 65.64 50.76 -5.34 64.31 52.43 -6.44 62.97 51.98 -7.07 3 0 14.62-999 ?-999 ?-999 ? CA CA C 102 mHIS~C 7 65.99 51.04 -7.55 65.73 51.59 -8.34 68.25 50.35 -6.80 68.85 49.51 -6.12 67.00 49.97 -7.59 67.33 49.56 -9.03 3 0 11.76-999 ?-999 ?-999 ? CA CA C 102 mLYS~C 8 68.64 51.63 -6.89 68.14 52.16 -7.57 69.42 51.99 -4.55 70.32 51.65 -3.78 69.71 52.17 -6.04 69.94 53.66 -6.34 2 0 10.06-999 ?-999 ?-999 ? CA CA C 102 mLEU~C 9 68.18 52.24 -4.13 67.57 52.61 -4.83 67.89 50.50 -2.35 68.41 50.16 -1.28 67.79 51.99 -2.73 66.40 52.56 -2.40 3 0 10.85-999 ?-999 ?-999 ? CA CA C 102 mLEU~C 10 67.43 49.61 -3.23 67.03 50.00 -4.06 69.00 47.74 -2.73 69.29 46.94 -1.83 67.55 48.18 -2.94 66.92 47.33 -4.05 3 0 9.57-999 ?-999 ?-999 ? CA CA C 102 mILE~C 11 69.90 48.28 -3.56 69.51 48.90 -4.24 71.87 48.49 -2.12 72.63 47.79 -1.45 71.33 48.00 -3.46 72.14 48.62 -4.66 3 0 5.94-999 ?-999 ?-999 ? CA CA C 102 mLYS~C 12 71.48 49.71 -1.74 70.93 50.18 -2.43 71.29 49.50 0.76 72.00 49.38 1.77 71.81 50.29 -0.46 71.29 51.73 -0.40 2 0 6.93-999 ?-999 ?-999 ? CA CA C 102 mVAL~C 13 70.06 48.99 0.66 69.56 49.28 -0.16 70.45 46.94 1.91 70.81 46.62 3.06 69.50 48.10 1.70 68.04 47.62 1.35 3 0 8.74-999 ?-999 ?-999 ? CA CA C 102 mVAL~C 14 70.89 46.32 0.81 70.55 46.70 -0.04 73.14 45.59 1.51 73.66 44.93 2.41 71.79 45.16 0.90 71.93 44.43 -0.49 3 0 6.19-999 ?-999 ?-999 ? CA CA C 102 mASP~C 15 73.67 46.73 1.04 73.18 47.15 0.28 74.76 47.48 3.17 75.67 47.12 3.91 74.88 47.28 1.65 75.25 48.61 0.98 2 0 -4.79-999 ?-999 ?-999 ? CA CA C 102s mLEU~C 16 73.64 48.05 3.61 72.97 48.25 2.89 73.26 47.06 5.84 73.66 46.98 7.01 73.42 48.35 5.03 72.15 49.21 5.19 3 0 8.63-999 ?-999 ?-999 ? CA CA C 102 mPHE~C 17 72.66 46.07 5.21 72.30 46.32 4.31 73.94 44.12 5.95 74.26 43.63 7.05 72.56 44.74 5.77 71.64 43.85 4.91 3 0 9.45-999 ?-999 ?-999 ? CA CA C 102 mLEU~C 18 74.78 44.18 4.91 74.40 44.57 4.08 76.99 44.44 6.11 77.82 43.80 6.80 76.15 43.69 5.04 76.86 43.60 3.66 3 0 7.96-999 ?-999 ?-999 ? CA CA C 102 mGLU~C 19 76.76 45.75 6.27 76.15 46.11 5.57 76.82 46.23 8.76 77.40 46.67 9.77 77.34 46.57 7.36 77.02 48.04 7.13 2 0 9.92-999 ?-999 ?-999 ? CA CA C 102 mASP.C 20 75.73 45.47 8.81 75.43 45.14 7.91 74.31 46.31 10.69 74.04 46.27 11.89 75.01 45.13 10.02 75.92 44.40 11.03 2 0 12.73-999 ?-999 ?-999 ? CA CA C 102 mARG.C 21 74.02 47.35 9.93 74.47 47.34 9.04 71.68 47.88 10.25 70.86 48.02 11.19 73.12 48.41 10.37 73.36 49.68 9.55 2 0 13.64-999 ?-999 ?-999 ? CA CA C 102 mILE^C 22 71.39 47.25 9.10 72.03 47.41 8.35 70.68 45.03 9.45 71.56 44.44 8.81 70.20 46.41 9.01 69.57 46.40 7.61 3 0 13.33-999 ?-999 ?-999 ? CA CA C 102 mLYS^C 23 70.17 44.54 10.58 69.47 45.11 11.00 70.15 42.11 10.22 70.94 41.23 9.87 70.62 43.26 11.12 70.08 43.05 12.53 2 0 15.27-999 ?-999 ?-999 ? CA CA C 102 mGLU^C 24 68.84 42.10 9.91 68.34 42.84 10.36 67.03 41.80 8.33 66.52 42.81 8.83 68.21 41.12 9.01 67.67 39.91 9.81 2 0 15.25-999 ?-999 ?-999 ? CA CA C 102 mPHE^C 25 66.56 41.26 7.22 67.03 40.42 6.92 64.85 40.91 5.52 65.48 39.89 5.20 65.43 41.89 6.52 65.85 43.20 5.80 3 0 15.17-999 ?-999 ?-999 ? CA CA C 102 mGLU^C 26 63.65 41.22 5.05 63.18 41.94 5.57 62.19 41.58 3.19 61.59 42.45 3.84 63.08 40.57 3.88 62.27 39.32 4.28 2 0 16.17-999 ?-999 ?-999 ? CA CA C 102 mMETC 27 62.09 41.48 1.88 62.65 40.75 1.49 60.64 41.58 -0.03 61.35 40.79 -0.67 61.25 42.39 1.11 62.05 43.52 0.49 2 0 16.45-999 ?-999 ?-999 ? CA CA C 102 mLYS^C 28 59.35 41.76 -0.24 58.90 42.33 0.46 58.54 42.31 -2.40 58.22 43.45 -2.05 58.66 41.20 -1.37 57.28 40.69 -0.95 2 0 18.88-999 ?-999 ?-999 ? CA CA C 102 mLEU^C 29 58.81 41.95 -3.66 58.86 40.96 -3.80 58.79 42.31 -6.12 58.94 41.11 -6.33 59.03 42.90 -4.74 60.55 43.17 -4.89 3 0 18.24-999 ?-999 ?-999 ? CA CA C 102 mASN^C 30 58.57 43.25 -7.08 58.60 44.20 -6.80 58.86 43.89 -9.32 58.15 44.75 -9.83 58.28 42.81 -8.45 56.81 42.57 -8.78 2 0 19.77-999 ?-999 ?-999 ? CA CA C 102 mTHR^C 31 60.17 43.88 -9.48 60.63 43.11 -9.03 61.94 44.25 -11.08 62.51 43.22 -10.69 60.85 44.91 -10.24 61.38 46.05 -9.28 2 0 17.81-999 ?-999 ?-999 ? CA CA C 102 mTHR^C 32 62.22 44.82 -12.25 61.75 45.69 -12.43 64.46 44.97 -13.27 64.49 46.14 -13.69 63.15 44.20 -13.18 62.51 44.02 -14.59 2 0 17.46-999 ?-999 ?-999 ? CA CA C 102 mLEU^C 33 65.53 44.29 -12.88 65.33 43.35 -12.62 67.69 44.49 -14.07 67.71 43.33 -14.49 66.87 44.85 -12.84 67.64 44.31 -11.64 3 0 14.41-999 ?-999 ?-999 ? CA CA C 102 mASP^C 34 68.39 45.51 -14.59 68.10 46.40 -14.25 70.58 44.47 -14.94 70.72 44.45 -13.71 69.46 45.34 -15.57 69.99 46.74 -15.91 2 0 15.01-999 ?-999 ?-999 ? CA CA C 102 mGLU~C 35 71.35 43.77 -15.76 71.12 43.86 -16.73 73.39 43.72 -14.34 73.80 43.22 -13.30 72.44 42.94 -15.25 73.25 42.33 -16.40 2 0 13.82-999 ?-999 ?-999 ? CA CA C 102 mLEU~C 36 73.72 44.95 -14.76 73.34 45.19 -15.65 74.02 46.11 -12.59 74.77 46.12 -11.61 74.58 45.84 -13.97 74.83 47.17 -14.69 3 0 11.66-999 ?-999 ?-999 ? CA CA C 102 mGLU~C 37 72.71 46.35 -12.52 72.27 46.41 -13.42 72.08 45.28 -10.40 72.38 45.33 -9.19 71.98 46.52 -11.26 70.48 46.75 -11.54 2 0 10.02-999 ?-999 ?-999 ? CA CA C 102 mPHE~C 38 71.76 44.14 -11.03 71.54 44.26 -12.00 73.13 42.50 -9.74 73.22 42.05 -8.61 71.75 42.85 -10.34 71.24 41.75 -11.28 3 0 9.86-999 ?-999 ?-999 ? CA CA C 102 mGLU~C 39 74.18 42.76 -10.51 73.93 43.10 -11.42 75.98 43.47 -8.94 76.66 43.05 -7.98 75.56 42.55 -10.08 76.50 42.67 -11.29 2 0 8.42-999 ?-999 ?-999 ? CA CA C 102 mGLU~C 40 75.55 44.71 -9.03 75.11 44.91 -9.91 75.01 45.24 -6.69 75.56 45.42 -5.60 75.71 45.68 -7.98 75.19 47.04 -8.46 2 0 -5.57-999 ?-999 ?-999 ? CA CA C 102s mLEU~C 41 73.82 44.67 -6.82 73.52 44.59 -7.77 73.75 43.11 -4.86 73.76 43.16 -3.62 73.02 44.18 -5.69 71.69 43.60 -6.20 3 0 5.31-999 ?-999 ?-999 ? CA CA C 102 mILE~C 42 74.35 42.16 -5.57 74.36 42.35 -6.55 76.41 41.08 -4.61 76.87 40.42 -3.67 74.93 40.96 -4.99 74.63 39.78 -5.93 3 0 5.97-999 ?-999 ?-999 ? CA CA C 102 mGLY~C 43 77.14 41.96 -5.30 76.66 42.41 -6.05 79.42 40.99 -5.21 79.25 40.28 -6.20 78.54 42.20 -4.96-999.99-999.99-999.99 1 0 4.84-999 ?-999 ?-999 ? CA CA C 102 mLYS.C 44 80.35 40.74 -4.29 80.35 41.37 -3.51 81.11 38.65 -3.28 81.86 38.71 -2.30 81.29 39.64 -4.43 82.72 40.17 -4.41 2 0 8.01-999 ?-999 ?-999 ? CA CA C 102 mPRO.C 45 80.13 37.74 -3.37 79.59 37.72 -4.21 81.10 35.88 -2.07 81.80 35.58 -3.05 79.92 36.85 -2.23 78.66 36.07 -2.59 3 0 9.70-999 ?-999 ?-999 ? CA CA C 102 mASP.C 46 81.32 35.40 -0.87 80.75 35.79 -0.15 81.89 32.98 -1.09 82.72 32.10 -1.32 82.33 34.36 -0.67 82.78 34.37 0.78 2 0 13.03-999 ?-999 ?-999 ? CA CA C 102 mSER^C 47 80.58 32.80 -1.17 80.03 33.56 -0.83 78.61 31.82 -2.23 77.98 32.83 -1.89 80.02 31.57 -1.74 80.07 30.40 -0.74 2 0 14.74-999 ?-999 ?-999 ? CA CA C 101 mSER^C 48 78.14 30.90 -3.07 78.77 30.15 -3.26 76.26 29.64 -3.94 77.01 28.68 -4.14 76.82 31.01 -3.64 76.85 31.84 -4.94 2 0 15.08-999 ?-999 ?-999 ? CA CA C 102 mASN^C 49 74.93 29.59 -3.96 74.52 30.44 -3.65 73.03 28.99 -5.22 72.51 30.03 -4.89 74.15 28.43 -4.38 73.50 27.73 -3.18 2 0 17.86-999 ?-999 ?-999 ? CA CA B 101 mSER^C 50 72.67 28.31 -6.30 73.20 27.48 -6.48 70.67 27.59 -7.41 71.14 26.58 -7.89 71.57 28.78 -7.13 72.11 29.34 -8.45 2 0 16.49-999 ?-999 ?-999 ? CA CA B 101 mALA^C 51 69.38 27.73 -7.09 69.14 28.62 -6.71 67.28 27.17 -8.15 66.77 28.26 -7.92 68.42 26.65 -7.29 67.89 26.17 -5.95 2 0 18.35-999 ?-999 ?-999 ? CA CA B 101 mGLU^C 52 66.92 26.39 -9.17 67.49 25.58 -9.27 64.61 25.80 -9.70 64.73 24.57 -9.59 65.80 26.69 -10.05 66.18 26.48 -11.52 2 0 18.34-999 ?-999 ?-999 ? CA CA B 101 mASN^C 53 63.45 26.43 -9.57 63.51 27.43 -9.65 61.07 26.41 -10.06 60.84 27.59 -9.83 62.22 25.72 -9.33 61.96 25.69 -7.82 2 0 -20.77-999 ?-999 ?-999 ? CA CA B 100s mASN.C 54 60.40 25.70 -10.97 60.74 24.77 -11.09 59.53 27.61 -12.39 58.71 28.53 -12.31 59.25 26.26 -11.71 58.02 26.40 -10.78 2 0 -22.87-999 ?-999 ?-999 ? CA CA B 100s mGLY.C 55 60.67 27.73 -13.06 61.25 26.92 -13.02 61.53 30.08 -12.91 61.81 31.17 -13.41 61.03 28.94 -13.79-999.99-999.99-999.99 1 0 20.55-999 ?-999 ?-999 ? CA CA B 101 mILE^C 56 61.67 29.82 -11.61 61.43 28.89 -11.34 63.43 30.39 -10.03 63.54 29.24 -9.56 62.13 30.84 -10.68 61.07 31.15 -9.58 3 0 21.00-999 ?-999 ?-999 ? CA CA B 101 mPHE^C 57 64.42 31.28 -10.00 64.24 32.10 -10.55 65.68 31.65 -7.83 65.39 32.86 -7.62 65.64 31.05 -9.23 66.86 31.61 -9.95 3 0 18.97-999 ?-999 ?-999 ? CA CA B 101 mILE^C 58 66.09 30.83 -6.86 66.13 29.85 -7.10 67.93 31.16 -5.41 68.39 30.00 -5.38 66.44 31.39 -5.57 65.69 30.80 -4.38 3 0 18.24-999 ?-999 ?-999 ? CA CA C 102 mASP^C 59 68.69 32.25 -5.36 68.20 33.11 -5.54 70.38 32.54 -3.63 69.75 33.44 -3.07 70.11 32.17 -5.07 70.92 33.08 -5.98 2 0 15.64-999 ?-999 ?-999 ? CA CA C 102 mGLU^C 60 71.35 31.86 -3.04 71.75 31.14 -3.61 73.24 32.54 -1.75 74.08 31.78 -2.21 71.78 32.12 -1.69 71.63 30.85 -0.87 2 0 14.85-999 ?-999 ?-999 ? CA CA C 102 mTYR^C 61 73.52 33.76 -1.33 72.72 34.26 -0.99 75.36 34.51 0.07 74.67 35.11 0.88 74.88 34.32 -1.35 74.88 35.65 -2.07 3 0 11.95-999 ?-999 ?-999 ? CA CA C 102 mSER^C 62 76.56 34.01 0.36 77.02 33.59 -0.42 78.32 35.06 1.71 79.12 35.08 0.76 77.13 34.08 1.71 77.54 32.67 2.16 2 0 12.69-999 ?-999 ?-999 ? CA CA C 102 mTYR^C 63 78.43 35.87 2.78 77.73 35.71 3.48 80.11 36.71 4.29 79.38 36.74 5.30 79.48 36.88 2.91 78.90 38.31 2.77 3 0 10.98-999 ?-999 ?-999 ? CA CA C 102 mASP^C 64 81.43 36.52 4.34 81.87 36.46 3.45 82.04 37.77 6.31 82.44 38.77 5.74 82.14 36.41 5.63 83.62 36.07 5.42 2 0 12.12-999 ?-999 ?-999 ? CA CA C 101 mALA.C 65 81.45 37.84 7.48 81.20 36.96 7.88 82.27 39.55 9.06 82.82 40.65 9.02 81.20 39.16 8.06 79.83 39.23 8.70 2 0 12.41-999 ?-999 ?-999 ? CA CA C 100 mSER.C 66 82.57 38.63 9.95 82.17 37.73 9.75 83.79 37.49 11.50 83.51 36.54 10.74 83.39 38.88 11.10 82.58 39.55 12.22 2 0 9.37-999 ?-999 ?-999 ? CA CA C 100 mGLU.C 67 84.46 37.36 12.63 84.47 38.16 13.22 84.19 34.81 12.83 84.54 33.88 12.08 85.09 36.08 12.94 85.87 36.16 14.27 2 0 5.92-999 ?-999 ?-999 ? CA CA C 100 mASN.C 68 83.09 34.76 13.53 82.97 35.53 14.15 80.84 34.05 12.69 79.96 33.24 12.47 82.14 33.63 13.39 81.80 32.99 14.74 2 0 -5.48-999 ?-999 ?-999 ? CA CA C 100s mALA^C 69 80.73 35.31 12.32 81.56 35.85 12.45 79.53 35.70 10.26 80.55 35.97 9.62 79.50 35.82 11.77 79.28 37.25 12.20 2 0 8.99-999 ?-999 ?-999 ? CA CA C 100 mMETC 70 78.42 35.26 9.70 77.73 34.96 10.36 76.93 35.94 7.92 75.95 35.85 8.64 78.23 35.22 8.27 78.19 33.76 7.83 2 0 12.12-999 ?-999 ?-999 ? CA CA C 100 mLYS^C 71 76.94 36.69 6.82 77.84 36.78 6.40 75.27 36.49 5.13 76.10 36.13 4.27 75.72 37.32 6.31 75.97 38.76 5.87 2 0 12.48-999 ?-999 ?-999 ? CA CA C 102 mLYS^C 72 73.99 36.15 5.09 73.45 36.44 5.88 72.33 36.21 3.28 71.44 36.76 3.95 73.43 35.42 3.94 72.89 34.05 4.35 2 0 12.91-999 ?-999 ?-999 ? CA CA C 102 mLEU^C 73 72.40 36.26 1.95 73.18 35.76 1.58 70.73 36.03 0.17 71.36 35.31 -0.60 71.44 36.99 1.12 72.18 38.06 0.31 3 0 11.17-999 ?-999 ?-999 ? CA CA C 102 mPHE^C 74 69.40 36.00 0.24 69.01 36.58 0.95 67.91 36.10 -1.65 67.20 37.02 -1.24 68.61 35.18 -0.67 67.57 34.39 0.12 3 0 13.77-999 ?-999 ?-999 ? CA CA C 102 mVAL^C 75 68.09 35.85 -2.95 68.69 35.07 -3.14 66.62 35.72 -4.86 67.14 34.78 -5.46 67.45 36.65 -4.00 68.48 37.42 -4.89 3 0 13.38-999 ?-999 ?-999 ? CA CA C 102 mGLU^C 76 65.32 35.96 -4.89 65.02 36.71 -4.30 64.12 35.97 -6.99 63.70 37.13 -6.93 64.41 35.19 -5.71 63.11 34.95 -4.94 2 0 16.82-999 ?-999 ?-999 ? CA CA C 102 mTYR^C 77 64.34 35.35 -8.15 64.60 34.39 -8.08 63.80 35.21 -10.60 63.95 33.98 -10.58 64.21 36.08 -9.42 65.50 36.84 -9.77 3 0 17.52-999 ?-999 ?-999 ? CA CA C 102 mVAL^C 78 63.32 35.90 -11.65 63.14 36.86 -11.46 64.05 35.90 -13.97 64.19 37.12 -14.06 63.08 35.28 -12.95 61.61 35.45 -13.39 3 0 20.06-999 ?-999 ?-999 ? CA CA B 101 mARG^C 79 64.74 35.04 -14.73 64.56 34.08 -14.52 64.90 35.91 -17.04 64.18 35.11 -17.64 65.66 35.49 -15.77 66.69 34.42 -16.11 2 0 16.89-999 ?-999 ?-999 ? CA CA B 101 mGLN^C 80 65.08 37.17 -17.44 65.71 37.68 -16.86 65.34 37.80 -19.83 66.55 37.60 -19.69 64.40 37.72 -18.61 63.80 39.09 -18.25 2 0 18.31-999 ?-999 ?-999 ? CA CA B 101 mPRO.C 81 64.78 38.08 -21.03 63.78 38.16 -21.06 66.43 39.56 -22.12 66.05 40.45 -21.35 65.66 38.23 -22.20 64.68 38.22 -23.40 3 0 17.35-999 ?-999 ?-999 ? CA CA B 101 mGLU.C 82 67.49 39.68 -22.92 67.58 38.93 -23.58 69.00 40.96 -21.45 69.25 42.08 -20.98 68.42 40.82 -22.85 67.79 42.14 -23.30 2 0 16.88-999 ?-999 ?-999 ? CA CA B 101 mPHE.C 83 69.20 39.81 -20.80 68.80 39.02 -21.25 69.36 40.67 -18.48 70.07 41.55 -17.97 69.94 39.72 -19.53 71.44 39.98 -19.77 3 0 15.05-999 ?-999 ?-999 ? CA CA B 101 mLYS^C 84 68.07 40.49 -18.19 67.64 39.80 -18.77 66.85 40.24 -16.10 66.65 39.07 -16.41 67.33 41.23 -17.15 66.11 41.96 -17.73 2 0 18.10-999 ?-999 ?-999 ? CA CA C 102 mTYR^C 85 66.64 40.72 -14.87 66.74 41.71 -14.79 65.14 40.49 -13.04 65.26 41.60 -12.51 66.31 39.85 -13.75 67.54 39.71 -12.81 3 0 16.60-999 ?-999 ?-999 ? CA CA C 102 mTHR^C 86 63.98 39.84 -13.11 63.98 39.04 -13.71 62.93 39.75 -10.90 62.71 38.56 -10.65 62.83 40.29 -12.34 61.49 39.87 -12.98 2 0 18.07-999 ?-999 ?-999 ? CA CA C 102 mVAL^C 87 63.24 40.64 -9.97 63.35 41.57 -10.31 62.02 40.23 -7.88 61.25 41.20 -7.95 63.39 40.26 -8.57 64.39 41.20 -7.85 3 0 15.86-999 ?-999 ?-999 ? CA CA C 102 mLEU^C 88 61.75 39.11 -7.21 62.49 38.45 -7.20 60.57 38.98 -5.03 59.59 39.30 -4.35 60.47 38.89 -6.54 59.88 37.53 -6.94 3 0 18.34-999 ?-999 ?-999 ? CA CA C 102 mSER^C 89 61.76 38.69 -4.52 62.42 38.36 -5.19 63.55 38.87 -2.84 64.35 38.38 -3.66 62.04 38.84 -3.09 61.32 37.76 -2.26 2 0 16.49-999 ?-999 ?-999 ? CA CA C 102 mILE^C 90 63.91 39.51 -1.73 63.15 39.96 -1.26 65.14 39.38 0.32 64.25 39.97 0.96 65.26 39.60 -1.22 65.94 40.98 -1.51 3 0 13.35-999 ?-999 ?-999 ? CA CA C 102 mLYS^C 91 66.01 38.54 0.88 66.65 38.13 0.23 67.45 38.19 2.82 68.31 37.55 2.19 66.02 38.26 2.31 65.29 36.96 2.61 2 0 14.20-999 ?-999 ?-999 ? CA CA C 102 mGLY^C 92 67.69 38.86 3.95 66.88 39.31 4.34 68.94 38.30 5.93 68.10 38.70 6.74 69.02 38.92 4.55-999.99-999.99-999.99 1 0 12.75-999 ?-999 ?-999 ? CA CA C 102 mVAL^C 93 69.82 37.35 6.19 70.49 37.22 5.46 71.24 36.57 8.02 72.22 36.59 7.28 69.82 36.56 7.42 69.34 35.10 7.04 3 0 15.45-999 ?-999 ?-999 ? CA CA C 102 mASN^C 94 71.35 36.53 9.34 70.48 36.62 9.83 72.82 34.91 10.33 71.84 34.24 10.56 72.64 36.36 9.99 72.65 37.11 11.31 2 0 15.40-999 ?-999 ?-999 ? CA CA C 100 mASP^C 95 74.06 34.44 10.37 74.77 35.08 10.09 75.67 33.05 11.53 76.63 33.74 11.13 74.33 33.08 10.81 74.37 32.16 9.58 2 0 13.05-999 ?-999 ?-999 ? CA CA C 100 mTRP^C 96 75.73 32.26 12.60 74.85 31.89 12.89 77.56 30.73 12.63 76.88 29.72 12.45 76.98 31.96 13.28 76.74 31.66 14.76 3 0 9.52-999 ?-999 ?-999 ? CA CA C 100 mVAL.C 97 78.85 30.81 12.31 79.30 31.65 12.61 80.85 29.46 12.27 81.42 30.32 12.95 79.50 29.76 11.60 79.63 30.14 10.10 3 0 8.88-999 ?-999 ?-999 ? CA CA C 100 mARG.C 98 81.32 28.22 12.12 80.71 27.59 11.63 83.69 28.56 11.80 83.60 28.57 10.56 82.62 27.84 12.64 82.79 26.34 12.52 2 0 6.29-999 ?-999 ?-999 ? CA CA C 101 mGLU.C 99 84.67 29.17 12.46 84.59 29.15 13.45 86.68 28.79 11.08 86.82 27.65 11.55 85.77 29.82 11.72 86.61 30.70 12.64 2 0 4.46-999 ?-999 ?-999 ? CA CA C 101s mASP~D 2 80.56 20.07 -32.58 80.16 20.40 -31.72 82.56 19.01 -33.59 83.42 19.68 -33.03 81.16 19.58 -33.86 81.19 20.70 -34.92 2 0 15.74-999 ?-999 ?-999 ? CA CA B 101 mTHR~D 3 82.75 17.77 -34.01 81.96 17.41 -34.49 85.20 17.56 -34.60 86.28 17.73 -34.04 83.99 17.02 -33.81 83.73 15.55 -34.13 2 0 17.72-999 ?-999 ?-999 ? CA CA B 101 mHIS~D 4 85.01 17.86 -35.88 84.13 17.56 -36.26 86.53 19.82 -35.90 87.74 20.02 -35.75 86.05 18.56 -36.64 85.58 18.92 -38.06 3 0 19.47-999 ?-999 ?-999 ? CA CA B 101 mGLU~D 5 85.59 20.64 -35.42 84.66 20.34 -35.62 86.57 21.56 -33.33 87.45 22.31 -32.86 85.91 21.87 -34.67 84.64 22.71 -34.46 2 0 16.23-999 ?-999 ?-999 ? CA CA B 101 mPHE~D 6 86.14 20.47 -32.71 85.40 20.01 -33.18 88.23 19.70 -31.65 89.08 20.18 -30.91 86.73 20.01 -31.45 85.97 18.78 -30.94 3 0 15.05-999 ?-999 ?-999 ? CA CA B 101 mHIS~D 7 88.55 18.95 -32.69 87.78 18.68 -33.27 90.80 19.76 -33.36 91.97 19.83 -33.01 89.94 18.58 -32.94 90.01 17.42 -33.95 3 0 18.40-999 ?-999 ?-999 ? CA CA B 101 mLYS~D 8 90.19 20.69 -34.14 89.27 20.44 -34.47 91.26 22.70 -33.19 92.36 23.24 -33.10 90.85 21.95 -34.47 89.93 22.84 -35.32 2 0 18.37-999 ?-999 ?-999 ? CA CA B 101 mLEU~D 9 90.35 22.73 -32.20 89.47 22.31 -32.42 91.79 22.62 -30.20 92.68 23.25 -29.60 90.67 23.36 -30.90 89.43 23.45 -30.00 3 0 15.30-999 ?-999 ?-999 ? CA CA B 101 mLEU~D 10 91.79 21.29 -30.25 91.02 20.89 -30.75 94.20 20.88 -30.20 95.22 21.02 -29.49 92.84 20.53 -29.59 92.58 19.01 -29.70 3 0 17.31-999 ?-999 ?-999 ? CA CA B 101 mILE~D 11 94.21 21.01 -31.52 93.32 20.83 -31.96 95.87 22.78 -31.86 97.07 23.02 -31.68 95.41 21.37 -32.26 95.17 21.27 -33.80 3 0 20.24-999 ?-999 ?-999 ? CA CA B 101 mLYS~D 12 94.92 23.69 -31.71 93.99 23.36 -31.91 95.74 25.14 -29.82 96.66 25.92 -29.51 95.23 25.07 -31.29 94.02 25.98 -31.51 2 0 18.50-999 ?-999 ?-999 ? CA CA B 101 mVAL~D 13 95.16 24.34 -28.93 94.37 23.84 -29.28 97.18 23.91 -27.57 97.97 24.59 -26.92 95.69 24.23 -27.56 94.91 23.21 -26.68 3 0 17.37-999 ?-999 ?-999 ? CA CA B 101 mVAL~D 14 97.58 22.89 -28.33 96.84 22.40 -28.80 99.84 23.70 -29.02 100.94 23.98 -28.53 99.00 22.55 -28.44 99.22 21.23 -29.23 3 0 21.11-999 ?-999 ?-999 ? CA CA B 101 mASP~D 15 99.32 24.34 -30.07 98.45 23.96 -30.38 100.29 26.58 -29.65 101.41 27.09 -29.62 99.95 25.50 -30.69 99.02 26.11 -31.74 2 0 22.17-999 ?-999 ?-999 ? CA CA B 101 mLEU~D 16 99.29 26.90 -28.83 98.46 26.38 -29.01 100.35 27.51 -26.66 101.01 28.37 -26.08 99.39 27.91 -27.77 98.00 28.21 -27.19 3 0 20.30-999 ?-999 ?-999 ? CA CA B 101 mPHE~D 17 100.40 26.21 -26.36 99.74 25.64 -26.86 102.79 25.85 -25.92 103.66 26.35 -25.19 101.35 25.68 -25.40 101.02 24.22 -25.07 3 0 21.79-999 ?-999 ?-999 ? CA CA B 101 mLEU~D 18 103.03 25.46 -27.17 102.24 25.06 -27.63 104.78 27.09 -27.93 105.98 27.39 -27.89 104.34 25.62 -27.81 104.39 24.93 -29.19 3 0 25.23-999 ?-999 ?-999 ? CA CA B 101 mGLU~D 19 103.80 28.00 -28.08 102.90 27.59 -28.22 104.28 29.98 -26.62 104.65 31.15 -26.46 104.05 29.45 -28.03 102.87 30.23 -28.64 2 0 24.81-999 ?-999 ?-999 ? CA CA B 101 mASP.D 20 104.03 29.14 -25.62 103.78 28.23 -25.94 103.02 30.49 -23.78 103.16 31.16 -22.74 104.10 29.50 -24.21 105.50 30.00 -23.80 2 0 24.09-999 ?-999 ?-999 ? CA CA B 101 mARG.D 21 101.94 30.60 -24.55 102.02 30.16 -25.44 100.04 30.48 -23.01 99.61 30.97 -21.93 100.75 31.33 -24.05 99.83 31.70 -25.20 2 0 20.89-999 ?-999 ?-999 ? CA CA B 101 mILE^D 22 99.95 29.18 -23.31 100.16 28.96 -24.26 100.91 27.65 -21.79 101.69 27.06 -22.55 99.58 28.19 -22.32 98.70 27.07 -22.92 3 0 19.41-999 ?-999 ?-999 ? CA CA B 101 mLYS^D 23 101.19 27.89 -20.51 100.46 28.31 -19.98 102.69 26.01 -19.92 103.74 25.47 -20.29 102.52 27.54 -19.98 102.78 28.19 -18.61 2 0 22.38-999 ?-999 ?-999 ? CA CA B 101 mGLU^D 24 101.65 25.34 -19.44 100.88 25.91 -19.18 100.21 23.50 -19.23 99.37 24.32 -18.87 101.66 23.89 -19.32 102.47 23.44 -18.09 2 0 22.09-999 ?-999 ?-999 ? CA CA B 101 mPHE^D 25 99.88 22.25 -19.58 100.65 21.66 -19.84 98.37 20.31 -19.53 99.32 19.61 -19.85 98.47 21.83 -19.56 97.72 22.38 -20.79 3 0 19.63-999 ?-999 ?-999 ? CA CA B 101 mGLU^D 26 97.20 19.82 -19.16 96.59 20.47 -18.71 95.38 18.40 -19.76 94.61 19.23 -19.28 96.85 18.43 -19.40 96.94 17.58 -18.14 2 0 19.71-999 ?-999 ?-999 ? CA CA B 101 mMETD 27 95.01 17.44 -20.61 95.77 16.93 -21.00 93.39 15.69 -21.00 94.21 14.95 -21.57 93.61 17.19 -20.95 93.23 17.77 -22.31 2 0 17.76-999 ?-999 ?-999 ? CA CA B 101 mLYS^D 28 92.31 15.25 -20.39 91.84 15.96 -19.86 90.72 13.84 -21.50 89.88 14.74 -21.50 91.85 13.86 -20.48 91.35 13.40 -19.11 2 0 18.99-999 ?-999 ?-999 ? CA CA B 101 mLEU^D 29 90.72 12.83 -22.38 91.32 12.08 -22.11 89.59 11.40 -24.03 90.29 10.46 -23.65 89.94 12.83 -23.63 90.80 13.34 -24.80 3 0 18.90-999 ?-999 ?-999 ? CA CA B 101 mASN^D 30 88.54 11.25 -24.85 87.92 12.03 -24.94 87.78 10.35 -26.89 86.55 10.46 -27.03 88.37 9.98 -25.55 87.49 8.96 -24.79 2 0 21.02-999 ?-999 ?-999 ? CA CA B 101 mTHR^D 31 88.66 10.58 -27.85 89.61 10.39 -27.60 89.21 10.51 -30.22 90.40 10.32 -29.93 88.24 11.06 -29.16 88.17 12.64 -29.19 2 0 21.09-999 ?-999 ?-999 ? CA CA B 101 mTHR^D 32 88.71 10.27 -31.41 87.76 10.56 -31.53 89.90 10.63 -33.52 89.06 11.17 -34.26 89.49 9.63 -32.45 88.72 8.43 -33.10 2 0 24.14-999 ?-999 ?-999 ? CA CA B 101 mLEU^D 33 91.20 10.84 -33.59 91.73 10.36 -32.89 92.20 10.85 -35.80 92.66 9.70 -35.66 91.81 11.68 -34.60 93.04 12.38 -34.01 3 0 24.69-999 ?-999 ?-999 ? CA CA B 101 mASP~D 34 92.01 11.41 -37.00 91.47 12.25 -37.01 94.06 11.13 -38.31 94.62 11.87 -37.48 92.56 10.79 -38.17 91.72 11.10 -39.42 2 0 27.71-999 ?-999 ?-999 ? CA CA B 101 mGLU~D 35 94.71 10.59 -39.34 94.11 10.08 -39.96 96.57 12.20 -39.69 97.53 12.64 -39.06 96.15 10.74 -39.53 96.60 9.94 -40.77 2 0 30.31-999 ?-999 ?-999 ? CA CA B 101 mLEU~D 36 95.85 12.94 -40.53 95.10 12.45 -40.97 96.00 15.18 -39.50 96.84 16.04 -39.23 96.15 14.34 -40.77 95.27 14.89 -41.90 3 0 29.13-999 ?-999 ?-999 ? CA CA B 101 mGLU~D 37 94.94 14.92 -38.73 94.33 14.22 -39.10 95.83 15.36 -36.42 96.28 16.30 -35.75 94.72 15.61 -37.44 93.37 15.23 -36.83 2 0 25.50-999 ?-999 ?-999 ? CA CA B 101 mPHE~D 38 96.26 14.10 -36.31 95.78 13.46 -36.92 98.67 14.36 -35.80 99.42 14.86 -34.96 97.32 13.71 -35.39 97.43 12.17 -35.31 3 0 26.91-999 ?-999 ?-999 ? CA CA B 101 mGLU~D 39 98.96 14.36 -37.10 98.29 13.89 -37.67 100.16 16.51 -37.38 101.17 17.08 -36.96 100.18 14.99 -37.61 100.41 14.65 -39.09 2 0 29.34-999 ?-999 ?-999 ? CA CA B 101 mGLU~D 40 99.02 17.15 -37.61 98.29 16.58 -37.99 99.00 18.88 -35.81 99.59 19.89 -35.43 98.89 18.58 -37.31 97.60 19.14 -37.90 2 0 26.74-999 ?-999 ?-999 ? CA CA B 101 mLEU~D 41 98.43 18.01 -34.97 98.00 17.22 -35.41 99.88 18.34 -33.00 100.18 19.22 -32.19 98.45 18.20 -33.53 97.74 17.05 -32.80 3 0 24.47-999 ?-999 ?-999 ? CA CA B 101 mILE~D 42 100.75 17.45 -33.48 100.40 16.87 -34.21 103.09 18.35 -33.62 104.09 18.69 -32.99 102.10 17.36 -32.95 102.65 15.92 -33.02 3 0 27.38-999 ?-999 ?-999 ? CA CA B 101 mGLY~D 43 102.78 18.78 -34.85 101.86 18.48 -35.13 105.01 18.91 -35.94 105.08 17.95 -36.72 103.67 19.61 -35.72-999.99-999.99-999.99 1 0 29.11-999 ?-999 ?-999 ? CA CA B 101 mLYS.D 44 106.09 19.69 -35.34 106.00 20.32 -34.57 108.40 19.33 -34.97 109.26 20.20 -34.87 107.35 19.38 -36.10 107.54 20.53 -37.13 2 0 32.39-999 ?-999 ?-999 ? CA CA B 101 mPRO.D 45 108.29 18.32 -34.08 107.58 17.64 -34.26 110.62 18.01 -33.31 110.90 17.49 -34.40 109.18 18.27 -32.92 108.63 17.09 -32.10 3 0 33.00-999 ?-999 ?-999 ? CA CA B 101 mASP.D 46 111.54 18.39 -32.43 111.18 18.81 -31.60 113.35 16.76 -32.40 114.30 16.25 -32.98 112.94 18.19 -32.70 113.79 19.22 -31.94 2 0 36.30-999 ?-999 ?-999 ? CA CA B 101 mSER^D 47 112.63 16.11 -31.50 111.96 16.67 -31.01 111.57 14.06 -30.74 110.67 14.75 -30.25 112.84 14.69 -31.27 114.03 14.42 -30.34 2 0 36.98-999 ?-999 ?-999 ? CA CA B 101 mSER^D 48 111.50 12.74 -30.86 112.28 12.31 -31.31 110.75 10.68 -29.76 111.87 10.19 -29.93 110.35 12.02 -30.37 109.30 11.84 -31.48 2 0 35.72-999 ?-999 ?-999 ? CA CA B 101 mASN^D 49 109.79 10.10 -29.06 108.90 10.55 -29.14 108.65 8.27 -28.18 107.65 8.97 -28.16 110.03 8.94 -28.25 110.45 9.45 -26.88 2 0 36.54-999 ?-999 ?-999 ? CA CA B 101 mSER^D 50 108.61 6.94 -28.18 109.50 6.50 -28.19 107.46 4.96 -27.30 108.43 4.20 -27.43 107.33 6.21 -28.15 106.89 5.83 -29.58 2 0 36.01-999 ?-999 ?-999 ? CA CA B 101 mALA^D 51 106.49 4.74 -26.43 105.79 5.46 -26.41 105.06 2.97 -25.67 104.07 3.70 -25.81 106.45 3.55 -25.60 106.82 3.87 -24.17 2 0 36.72-999 ?-999 ?-999 ? CA CA B 101 mGLU^D 52 104.99 1.67 -25.52 105.87 1.22 -25.40 103.61 0.16 -24.24 104.57 -0.49 -23.83 103.75 0.98 -25.53 103.68 0.06 -26.75 2 0 36.19-999 ?-999 ?-999 ? CA CA B 100 mASN^D 53 102.43 0.18 -23.68 101.75 0.78 -24.09 100.83 -1.24 -22.59 99.84 -0.47 -22.62 102.23 -0.68 -22.52 102.44 0.11 -21.22 2 0 33.94-999 ?-999 ?-999 ? CA CA B 100 mASN.D 54 100.75 -2.57 -22.63 101.65 -3.02 -22.64 98.53 -2.77 -23.75 97.32 -2.72 -23.52 99.48 -3.29 -22.66 98.80 -3.23 -21.27 2 0 32.33-999 ?-999 ?-999 ? CA CA B 100 mGLY.D 55 99.07 -2.38 -24.90 100.06 -2.50 -24.95 98.00 -0.34 -25.97 97.37 0.19 -26.88 98.28 -1.83 -26.00-999.99-999.99-999.99 1 0 32.42-999 ?-999 ?-999 ? CA CA B 100 mILE^D 56 98.46 0.37 -24.94 98.93 -0.17 -24.25 99.60 2.49 -25.23 100.64 2.17 -24.66 98.26 1.82 -24.88 97.80 2.28 -23.45 3 0 30.99-999 ?-999 ?-999 ? CA CA B 100 mPHE^D 57 99.57 3.41 -26.18 98.67 3.55 -26.61 100.89 5.48 -25.89 99.93 6.24 -25.81 100.76 4.14 -26.56 100.76 4.44 -28.04 3 0 32.58-999 ?-999 ?-999 ? CA CA B 101 mILE^D 58 102.10 5.79 -25.42 102.76 5.04 -25.39 103.58 7.61 -25.79 104.65 7.01 -25.70 102.37 7.16 -24.99 102.64 7.36 -23.48 3 0 31.25-999 ?-999 ?-999 ? CA CA B 101 mASP^D 59 103.36 8.64 -26.61 102.41 8.92 -26.66 104.86 10.55 -26.67 104.01 11.33 -26.18 104.43 9.28 -27.37 103.95 9.63 -28.76 2 0 31.75-999 ?-999 ?-999 ? CA CA B 101 mGLU^D 60 106.15 10.81 -26.67 106.71 10.10 -27.10 107.38 12.80 -27.19 108.21 12.26 -27.89 106.69 12.02 -26.08 107.69 11.64 -25.00 2 0 31.76-999 ?-999 ?-999 ? CA CA B 101 mTYR^D 61 106.99 14.05 -27.38 106.26 14.36 -26.77 108.36 16.01 -27.71 107.86 16.56 -26.75 107.62 14.88 -28.40 106.56 15.41 -29.37 3 0 31.60-999 ?-999 ?-999 ? CA CA B 101 mSER^D 62 109.57 16.32 -28.18 109.88 15.73 -28.93 110.51 18.55 -28.64 110.82 18.32 -29.83 110.35 17.43 -27.64 111.74 16.96 -27.19 2 0 32.87-999 ?-999 ?-999 ? CA CA B 101 mTYR^D 63 110.38 19.77 -28.14 110.18 19.78 -27.16 111.48 21.91 -28.25 111.16 22.45 -27.18 110.50 20.97 -28.95 109.13 21.66 -29.09 3 0 32.25-999 ?-999 ?-999 ? CA CA B 101 mASP^D 64 112.67 22.08 -28.83 112.77 21.61 -29.70 113.35 24.39 -28.26 112.97 24.90 -29.32 113.70 22.91 -28.20 115.07 22.65 -28.82 2 0 34.73-999 ?-999 ?-999 ? CA CA B 101 mALA.D 65 113.42 25.06 -27.11 113.67 24.49 -26.33 114.48 27.25 -26.98 114.71 28.19 -27.75 113.15 26.50 -27.02 112.32 26.80 -25.79 2 0 33.53-999 ?-999 ?-999 ? CA CA B 101 mSER.D 66 115.37 26.80 -26.10 115.05 26.03 -25.53 117.68 26.30 -25.69 117.34 25.11 -25.58 116.69 27.38 -25.98 116.74 28.40 -24.84 2 0 36.82-999 ?-999 ?-999 ? CA CA B 101 mGLU.D 67 118.92 26.75 -25.54 119.01 27.73 -25.75 119.65 25.07 -23.87 120.04 23.90 -23.74 120.02 25.91 -25.12 121.24 26.82 -24.90 2 0 40.11-999 ?-999 ?-999 ? CA CA B 101 mASN.D 68 118.87 25.64 -22.96 118.56 26.56 -23.22 117.05 24.52 -21.67 116.74 23.51 -21.05 118.50 24.98 -21.71 118.80 25.90 -20.51 2 0 38.49-999 ?-999 ?-999 ? CA CA B 101 mALA^D 69 116.15 25.27 -22.31 116.55 25.98 -22.89 114.14 24.26 -23.33 114.53 24.44 -24.48 114.73 25.05 -22.16 114.00 26.38 -22.00 2 0 34.74-999 ?-999 ?-999 ? CA CA B 101 mMETD 70 113.18 23.39 -23.00 113.06 23.25 -22.02 110.97 22.46 -23.56 110.68 22.41 -22.36 112.39 22.71 -24.02 113.03 21.40 -24.42 2 0 32.88-999 ?-999 ?-999 ? CA CA B 101 mLYS^D 71 110.08 22.31 -24.51 110.42 22.51 -25.43 108.57 20.43 -24.63 109.17 19.99 -25.60 108.73 21.88 -24.23 107.72 22.77 -24.94 2 0 29.51-999 ?-999 ?-999 ? CA CA B 101 mLYS^D 72 107.79 19.70 -23.84 107.44 20.18 -23.03 105.96 18.15 -24.26 105.19 18.72 -23.47 107.47 18.32 -24.16 108.07 17.34 -23.13 2 0 29.38-999 ?-999 ?-999 ? CA CA B 101 mLEU^D 73 105.56 17.36 -25.25 106.29 17.06 -25.86 104.06 15.47 -25.32 104.72 14.76 -26.06 104.16 16.98 -25.43 103.64 17.44 -26.80 3 0 27.07-999 ?-999 ?-999 ? CA CA B 101 mPHE^D 74 103.25 15.00 -24.37 102.91 15.71 -23.76 101.49 13.36 -24.80 100.54 14.05 -24.43 102.90 13.58 -24.26 102.94 13.13 -22.79 3 0 27.52-999 ?-999 ?-999 ? CA CA B 101 mVAL^D 75 101.37 12.39 -25.69 102.23 11.95 -25.94 99.89 10.52 -25.99 100.72 9.69 -26.38 100.08 12.02 -26.26 100.01 12.29 -27.77 3 0 26.53-999 ?-999 ?-999 ? CA CA B 101 mGLU^D 76 98.80 10.21 -25.30 98.25 11.00 -25.02 97.31 8.46 -25.87 96.33 9.22 -25.99 98.45 8.84 -24.98 98.03 8.74 -23.51 2 0 27.34-999 ?-999 ?-999 ? CA CA B 101 mTYR^D 77 97.43 7.30 -26.50 98.23 6.76 -26.23 96.42 5.36 -27.69 97.38 4.66 -27.31 96.43 6.87 -27.48 96.66 7.61 -28.82 3 0 28.03-999 ?-999 ?-999 ? CA CA B 101 mVAL^D 78 95.33 4.90 -28.30 94.66 5.61 -28.50 94.85 3.53 -30.16 93.95 4.24 -30.65 95.10 3.50 -28.66 93.85 2.90 -27.92 3 0 30.31-999 ?-999 ?-999 ? CA CA B 100 mARG^D 79 95.67 2.79 -30.89 96.34 2.29 -30.34 94.29 2.04 -32.81 93.90 1.00 -32.27 95.57 2.72 -32.34 96.82 2.06 -32.91 2 0 32.30-999 ?-999 ?-999 ? CA CA B 101 mGLN^D 80 93.64 2.63 -33.80 94.05 3.49 -34.09 92.65 1.71 -35.89 93.61 2.20 -36.51 92.43 2.06 -34.41 91.26 3.03 -34.27 2 0 32.29-999 ?-999 ?-999 ? CA CA B 101 mPRO.D 81 91.77 0.85 -36.47 91.07 0.45 -35.87 91.88 1.82 -38.74 91.39 2.87 -38.30 91.88 0.56 -37.90 90.61 -0.25 -38.20 3 0 34.87-999 ?-999 ?-999 ? CA CA B 101 mGLU.D 82 92.43 1.71 -39.94 92.88 0.83 -40.10 93.10 4.04 -40.50 92.68 5.16 -40.80 92.36 2.77 -40.95 90.91 3.05 -41.35 2 0 34.91-999 ?-999 ?-999 ? CA CA B 101 mPHE.D 83 94.20 3.83 -39.78 94.35 2.86 -39.58 94.46 5.98 -38.49 94.75 7.18 -38.65 95.11 4.90 -39.33 95.92 5.49 -40.49 3 0 33.55-999 ?-999 ?-999 ? CA CA B 101 mLYS^D 84 93.58 5.56 -37.60 93.39 4.58 -37.65 93.45 6.13 -35.23 93.92 5.02 -34.97 92.95 6.45 -36.63 91.43 6.40 -36.75 2 0 30.05-999 ?-999 ?-999 ? CA CA B 101 mTYR^D 85 93.38 7.14 -34.37 92.83 7.90 -34.70 93.10 7.71 -32.07 92.78 8.91 -32.12 94.06 7.14 -33.07 95.35 7.98 -33.13 3 0 28.36-999 ?-999 ?-999 ? CA CA B 101 mTHR^D 86 92.62 6.85 -31.19 92.85 5.89 -31.37 92.75 7.91 -29.01 93.55 7.23 -28.37 91.83 7.28 -30.06 91.05 6.11 -29.47 2 0 26.06-999 ?-999 ?-999 ? CA CA B 101 mVAL^D 87 92.62 9.23 -28.85 91.91 9.66 -29.40 92.84 9.97 -26.56 91.70 10.39 -26.43 93.48 9.96 -27.92 93.75 11.39 -28.43 3 0 24.05-999 ?-999 ?-999 ? CA CA B 101 mLEU^D 88 93.58 9.51 -25.56 94.50 9.23 -25.84 93.58 10.56 -23.28 92.93 10.90 -22.28 93.10 9.43 -24.17 93.54 8.09 -23.54 3 0 23.50-999 ?-999 ?-999 ? CA CA B 101 mSER^D 89 94.76 11.10 -23.59 95.24 10.65 -24.33 96.31 13.00 -23.69 97.01 12.41 -24.53 95.26 12.27 -22.88 95.81 11.93 -21.47 2 0 22.46-999 ?-999 ?-999 ? CA CA B 101 mILE^D 90 96.38 14.31 -23.47 95.65 14.67 -22.89 97.98 15.94 -22.88 97.21 16.54 -22.11 97.43 15.13 -24.03 96.92 16.07 -25.16 3 0 22.20-999 ?-999 ?-999 ? CA CA B 101 mLYS^D 91 99.31 15.96 -22.73 99.81 15.38 -23.38 101.12 17.55 -22.24 101.95 17.01 -22.94 99.93 16.78 -21.69 100.36 15.94 -20.49 2 0 23.12-999 ?-999 ?-999 ? CA CA B 101 mGLY^D 92 101.16 18.84 -21.93 100.36 19.16 -21.40 102.98 20.19 -21.06 102.36 20.75 -20.16 102.27 19.70 -22.32-999.99-999.99-999.99 1 0 23.90-999 ?-999 ?-999 ? CA CA B 101 mVAL^D 93 104.29 19.92 -20.99 104.63 19.40 -21.78 106.39 21.08 -20.29 106.81 21.02 -21.47 105.13 20.33 -19.85 105.56 19.12 -18.97 3 0 26.36-999 ?-999 ?-999 ? CA CA B 101 mASN^D 94 107.00 21.80 -19.34 106.51 21.84 -18.48 109.37 21.65 -18.91 109.20 21.13 -17.82 108.27 22.45 -19.57 108.26 23.87 -19.00 2 0 28.82-999 ?-999 ?-999 ? CA CA B 101 mASP^D 95 110.49 21.54 -19.61 110.48 22.01 -20.49 112.87 21.59 -19.41 112.90 22.41 -20.33 111.63 20.79 -19.11 111.68 19.42 -19.78 2 0 -32.50-999 ?-999 ?-999 ? CA CA B 101s mTRP^D 96 113.90 21.39 -18.60 113.73 20.73 -17.87 116.26 21.08 -18.71 116.15 20.10 -18.00 115.16 22.10 -18.78 115.37 23.13 -17.69 3 0 35.67-999 ?-999 ?-999 ? CA CA B 101 mVAL.D 97 117.34 21.34 -19.43 117.28 22.17 -19.99 119.18 20.43 -18.03 119.38 19.36 -17.45 118.50 20.46 -19.41 119.51 20.90 -20.50 3 0 39.23-999 ?-999 ?-999 ? CA CA B 101 mARG.D 98 119.54 21.60 -17.51 119.30 22.39 -18.07 119.25 21.64 -15.02 118.12 22.10 -15.13 120.23 21.68 -16.21 121.09 22.95 -16.16 2 0 40.96-999 ?-999 ?-999 ? CA CA B 101 mGLU.D 99 119.71 21.10 -13.89 120.60 20.65 -13.99 118.96 22.58 -12.09 118.06 22.99 -11.35 118.96 21.15 -12.62 119.60 20.20 -11.59 2 0 -38.51-999 ?-999 ?-999 ? CA CA C 101s