HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 11-SEP-08 3EGL COMPND DEGV FAMILY PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 SYNONYM: UPF0230 PROTEIN CGL2349/CG2579; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM GLUTAMICUM; SOURCE 3 ORGANISM_COMMON: BREVIBACTERIUM FLAVUM; SOURCE 4 ORGANISM_TAXID: 196627; SOURCE 5 STRAIN: ATCC 13032; SOURCE 6 ATCC: 13032; SOURCE 7 GENE: CGL2349, CG2579; SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21DE3; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR Y.KIM,C.TESAR,J.ABDULLAH,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 31 8 HET MLY A 70 11 HET MSE A 101 8 HET MSE A 108 8 HET MSE A 113 8 HET MLY A 115 11 HET MLY A 132 11 HET MLY A 148 11 HET MSE A 158 8 HET MSE A 169 8 HET MSE A 176 8 HET MLY A 181 11 HET MLY A 187 11 HET MLY A 191 11 HET MLY A 219 11 HET MSE A 236 8 HET MSE B 1 16 HET MSE B 31 8 HET MLY B 70 11 HET MSE B 101 8 HET MSE B 108 8 HET MSE B 113 8 HET MLY B 115 11 HET MLY B 132 11 HET MLY B 148 11 HET MSE B 158 8 HET MSE B 169 8 HET MSE B 176 8 HET MLY B 181 11 HET MLY B 187 11 HET MLY B 191 11 HET MLY B 219 11 HET MSE B 236 8 HET MSE C 1 8 HET MSE C 31 8 HET MLY C 70 11 HET MSE C 101 8 HET MSE C 108 8 HET MSE C 113 8 HET MLY C 115 11 HET MLY C 132 11 HET MLY C 148 11 HET MSE C 158 8 HET MSE C 169 8 HET MSE C 176 8 HET MLY C 181 11 HET MLY C 187 11 HET MLY C 191 11 HET MLY C 219 11 HET MSE C 236 8 HET PLM A 275 18 HET PLM B 275 18 HET PLM C 275 15 HET FMT C 276 3 SITE 1 AC1 13 THR A 39 SER A 40 GLY A 41 SER A 73 SITE 1 AC2 14 THR B 39 SER B 40 GLY B 41 LEU B 72 SITE 1 AC3 9 THR C 39 SER C 40 GLY C 41 LEU C 72 SITE 1 AC4 3 TRP C 147 ILE C 152 THR C 154 mALA.A 0 43.74 12.65 69.20 44.03 12.41 70.12 42.99 14.52 67.67 42.45 15.15 68.60 43.31 13.02 67.81 42.12 12.14 67.32 2 0 10.13-999 ?-999 ?-999 ? O MLY A 115 mMETA 1 43.35 15.08 66.51 43.84 14.45 65.91 41.69 16.50 65.46 41.26 15.51 64.86 43.07 16.45 66.13 44.14 16.92 65.15 2 0 8.48-999 ?-999 ?-999 ? O MLY A 115 mPRO.A 2 40.99 17.64 65.54 41.37 18.42 66.03 39.83 17.40 63.34 40.85 17.76 62.74 39.69 17.61 64.87 39.06 18.98 65.18 3 0 5.57-999 ?-999 ?-999 ? N MLY A 115 mVAL.A 3 38.81 16.75 62.77 38.19 16.30 63.41 38.65 18.15 60.78 38.16 19.09 61.41 38.62 16.72 61.33 37.28 16.06 61.00 3 0 6.79-999 ?-999 ?-999 ? N MLY A 115 mARG^A 4 39.24 18.31 59.60 39.56 17.47 59.15 38.42 19.82 57.88 38.29 18.91 57.04 39.38 19.63 59.04 40.82 19.88 58.57 2 0 8.21-999 ?-999 ?-999 ? N MLY A 115 mVAL^A 5 37.77 20.98 57.82 38.03 21.63 58.54 37.26 22.27 55.76 37.86 23.30 56.11 36.77 21.25 56.79 35.46 21.73 57.43 3 0 9.33-999 ?-999 ?-999 ? N MLY A 115 mILE^A 6 37.03 21.96 54.49 36.52 21.11 54.39 36.31 22.99 52.44 35.60 22.02 52.11 37.47 22.78 53.37 38.60 22.10 52.54 3 0 13.03-999 ?-999 ?-999 ? N MLY A 115 mVAL^A 7 36.12 24.24 52.02 36.71 24.90 52.47 35.88 25.44 49.95 37.03 25.80 50.14 35.15 24.59 50.98 33.91 25.43 51.52 3 0 12.90-999 ?-999 ?-999 ? C3 PLM A 275 mASP^A 8 35.18 25.78 48.87 34.29 25.34 48.78 34.94 28.06 48.14 34.04 28.13 49.01 35.70 26.73 47.93 35.65 26.18 46.50 2 0 9.72-999 ?-999 ?-999 ? C2 PLM A 275 mSER.A 9 35.31 29.09 47.38 35.99 28.87 46.68 33.26 30.48 47.26 32.53 31.30 47.81 34.76 30.43 47.60 35.54 31.48 46.81 2 0 9.24-999 ?-999 ?-999 ? C3 PLM A 275 mSER~A 10 32.81 29.61 46.35 33.50 29.02 45.94 30.46 29.29 47.22 29.26 29.58 47.13 31.39 29.57 46.02 31.06 28.57 44.90 2 0 7.12-999 ?-999 ?-999 ? CF PLM A 275 mALA~A 11 30.98 28.73 48.32 31.94 28.45 48.27 29.63 29.89 50.10 28.70 29.89 50.90 30.12 28.55 49.50 30.81 27.69 50.61 2 0 7.59-999 ?-999 ?-999 ? CF PLM A 275 mCYH~A 12 30.31 30.99 49.76 31.07 30.82 49.13 30.14 32.59 51.78 29.49 33.50 52.31 29.98 32.34 50.27 28.56 32.76 49.86 2 0 7.49-999 ?-999 ?-999 ? CF PLM A 275 mLEU.A 13 30.97 31.82 52.47 31.47 31.12 51.96 31.72 33.40 54.07 32.68 33.73 53.38 31.08 32.05 53.89 31.94 31.01 54.58 3 0 10.89-999 ?-999 ?-999 ? CF PLM A 275 mPRO~A 14 31.19 34.22 54.99 30.31 33.94 55.38 33.29 35.06 55.87 33.46 34.03 56.56 31.93 35.44 55.34 31.09 36.06 56.44 3 0 13.17-999 ?-999 ?-999 ? CF PLM A 275 mTHR~A 15 34.26 35.87 55.50 33.95 36.65 54.95 35.83 35.41 57.34 36.45 34.42 57.72 35.63 35.65 55.86 36.50 36.79 55.34 2 0 14.79-999 ?-999 ?-999 ? CH1 MLY A 115 mHIS~A 16 35.28 36.28 58.18 34.73 36.99 57.75 34.84 34.88 60.22 35.36 34.31 61.18 35.49 36.15 59.63 35.03 37.42 60.37 3 0 12.30-999 ?-999 ?-999 ? CH1 MLY A 115 mVAL~A 17 33.73 34.42 59.63 33.35 35.03 58.93 34.04 31.94 59.65 34.29 31.05 60.49 33.14 33.13 60.01 31.76 32.96 59.34 3 0 9.94-999 ?-999 ?-999 ? CH1 MLY A 115 mALA~A 18 34.53 31.90 58.41 34.21 32.64 57.81 36.67 30.83 58.92 37.08 29.76 59.40 35.46 30.85 57.99 35.88 31.04 56.53 2 0 10.60-999 ?-999 ?-999 ? CH1 MLY A 115 mGLU~A 19 37.20 32.01 59.21 36.78 32.77 58.70 37.96 31.70 61.60 38.67 30.88 62.17 38.30 32.16 60.18 38.85 33.58 60.20 2 0 10.07-999 ?-999 ?-999 ? CH1 MLY A 115 mASP~A 20 36.85 32.21 62.14 36.38 32.87 61.54 36.21 30.34 63.65 36.55 29.81 64.70 36.35 31.85 63.47 35.01 32.54 63.74 2 0 6.83-999 ?-999 ?-999 ? CH1 MLY A 115 mLEU~A 21 35.73 29.66 62.61 35.57 30.22 61.80 36.57 27.34 62.10 36.44 26.13 62.03 35.46 28.20 62.68 34.14 27.82 62.01 3 0 5.41-999 ?-999 ?-999 ? CH1 MLY A 115 mASP.A 22 37.65 27.97 61.65 37.61 28.97 61.72 38.41 26.38 59.87 38.87 25.22 59.67 38.79 27.23 61.12 39.39 26.38 62.21 2 0 8.13-999 ?-999 ?-999 ? CH1 MLY A 115 mILE^A 23 37.54 26.95 59.05 37.16 27.82 59.37 38.16 26.92 56.74 38.31 28.13 56.65 37.19 26.34 57.79 35.72 26.65 57.42 3 0 10.48-999 ?-999 ?-999 ? N MLY A 115 mTHR^A 24 38.80 26.04 55.98 38.61 25.08 56.18 38.87 26.81 53.69 38.02 26.00 53.25 39.71 26.47 54.94 40.73 25.34 54.61 2 0 13.56-999 ?-999 ?-999 ? N MLY A 115 mVAL^A 25 39.12 28.00 53.15 39.77 28.56 53.66 39.46 28.42 50.69 40.51 29.06 50.75 38.47 28.43 51.90 37.79 29.82 52.10 3 0 14.20-999 ?-999 ?-999 ? C2 PLM A 275 mILE^A 26 39.16 27.69 49.62 38.36 27.09 49.73 39.22 28.58 47.37 38.09 28.22 47.04 39.98 27.80 48.40 40.29 26.42 47.73 3 0 11.78-999 ?-999 ?-999 ? C2 PLM A 275 mASN.A 27 39.84 29.61 46.82 40.77 29.75 47.16 39.07 29.86 44.41 40.08 29.45 43.83 39.17 30.45 45.82 39.87 31.82 45.73 2 0 9.43-999 ?-999 ?-999 ? C2 PLM A 275 mLEU.A 28 37.86 29.87 43.85 37.12 30.05 44.49 38.34 30.75 41.59 38.71 31.77 42.16 37.68 29.61 42.40 36.19 29.52 42.06 3 0 5.81-999 ?-999 ?-999 ? C2 PLM A 275 mHIS^A 29 38.47 30.59 40.27 38.04 29.76 39.91 38.32 32.54 38.64 37.34 32.14 38.00 39.20 31.58 39.44 40.17 30.87 38.49 3 0 6.64-999 ?-999 ?-999 ? C2 PLM A 275 mVAL^A 30 38.72 33.81 38.69 39.42 33.99 39.37 39.29 35.32 36.88 40.31 35.83 37.35 38.18 34.83 37.80 37.54 36.00 38.59 3 0 8.05-999 ?-999 ?-999 ? C2 PLM A 275 mMETA 31 39.12 35.14 35.58 38.30 34.63 35.33 39.51 36.94 33.96 38.45 36.92 33.33 40.08 35.68 34.60 40.46 34.67 33.54 2 0 9.92-999 ?-999 ?-999 ? O2 PLM A 275 mASN^A 32 40.19 38.05 34.18 40.98 37.95 34.79 40.78 39.50 32.46 41.87 40.03 32.69 39.79 39.29 33.58 39.85 40.41 34.63 2 0 12.75-999 ?-999 ?-999 ? CH2 MLY A 148 mASN.A 33 40.46 39.01 31.27 39.56 38.57 31.22 40.79 39.75 28.87 40.03 39.12 28.13 41.39 39.13 30.13 42.24 37.85 29.85 2 0 13.62-999 ?-999 ?-999 ? CH2 MLY A 148 mGLY.A 34 41.16 41.01 28.64 41.92 41.33 29.21 39.33 42.48 28.33 39.47 42.99 29.45 40.50 41.82 27.64-999.99-999.99-999.99 1 0 12.94-999 ?-999 ?-999 ? CH2 MLY A 148 mGLU.A 35 38.17 42.44 27.68 38.21 41.93 26.82 36.18 42.14 29.12 35.75 42.55 30.20 36.95 43.08 28.18 36.04 43.50 27.03 2 0 9.75-999 ?-999 ?-999 ? CH2 MLY A 148 mGLU.A 36 36.02 40.88 28.70 36.54 40.66 27.87 35.80 39.24 30.63 37.00 38.92 30.66 35.16 39.93 29.41 34.52 38.89 28.45 2 0 7.34-999 ?-999 ?-999 ? CH2 MLY A 148 mARG^A 37 34.97 39.04 31.64 34.08 39.49 31.56 34.93 36.81 32.49 33.89 36.57 31.87 35.34 38.23 32.77 34.72 38.76 34.05 2 0 8.46-999 ?-999 ?-999 ? CH2 MLY A 148 mSER^A 38 35.76 35.86 32.90 36.66 36.19 33.20 35.88 33.74 34.11 36.66 34.31 34.91 35.34 34.46 32.89 35.75 33.74 31.62 2 0 7.36-999 ?-999 ?-999 ? O2 PLM A 275 mTHR^A 39 35.44 32.50 34.27 34.93 32.13 33.49 36.17 30.36 35.20 36.00 29.84 34.13 35.70 31.77 35.48 34.47 31.74 36.43 2 0 -4.17-999 ?-999 ?-999 ? O2 PLM A 275s mSER^A 40 36.71 29.74 36.22 36.65 30.23 37.09 37.21 27.70 37.41 37.36 28.27 38.50 37.34 28.47 36.08 38.79 28.78 35.78 2 0 -3.45-999 ?-999 ?-999 ? O2 PLM A 275s mGLY.A 41 36.91 26.42 37.32 36.69 26.10 36.40 38.32 25.32 39.04 39.31 25.78 38.46 36.92 25.57 38.52-999.99-999.99-999.99 1 0 -3.78-999 ?-999 ?-999 ? O1 PLM A 275s mLEU.A 42 38.41 24.62 40.17 37.54 24.36 40.58 40.27 23.06 40.03 39.51 22.13 39.75 39.71 24.28 40.73 39.57 23.95 42.19 3 0 7.44-999 ?-999 ?-999 ? O1 PLM A 275 mSER~A 43 41.57 23.08 39.74 42.05 23.92 40.02 42.56 20.90 40.11 42.67 21.19 41.27 42.23 21.97 39.08 43.51 22.44 38.38 2 0 9.98-999 ?-999 ?-999 ? O1 PLM A 275 mSER~A 44 42.82 19.67 39.68 42.82 19.54 38.69 44.45 18.84 41.33 44.66 18.50 42.50 43.07 18.63 40.65 42.94 17.25 40.00 2 0 12.78-999 ?-999 ?-999 ? O1 PLM A 275 mLEU~A 45 45.36 19.45 40.59 45.08 19.64 39.65 46.54 20.78 42.37 47.24 20.61 43.36 46.64 19.80 41.15 47.51 20.38 40.03 3 0 15.23-999 ?-999 ?-999 ? O1 PLM A 275 mGLU~A 46 45.66 21.77 42.28 45.10 21.77 41.46 44.83 22.10 44.49 45.04 22.50 45.62 45.53 22.76 43.34 44.66 23.97 42.93 2 0 13.99-999 ?-999 ?-999 ? O1 PLM A 275 mLEU~A 47 43.92 21.17 44.20 43.77 20.98 43.23 44.15 19.51 46.01 44.11 19.42 47.24 43.23 20.50 45.28 41.93 19.84 44.80 3 0 13.90-999 ?-999 ?-999 ? O1 PLM A 275 mALA~A 48 45.02 18.81 45.26 44.96 18.96 44.27 46.79 18.70 46.92 46.97 18.25 48.06 45.97 17.91 45.90 46.87 17.23 44.89 2 0 17.35-999 ?-999 ?-999 ? CH2 MLY B 148 mALA~A 49 47.26 19.88 46.52 47.01 20.13 45.58 47.27 21.20 48.56 47.71 21.14 49.71 48.08 20.73 47.38 48.62 21.93 46.60 2 0 18.63-999 ?-999 ?-999 ? O1 PLM A 275 mSER~A 50 46.06 21.62 48.30 45.75 21.51 47.35 44.89 21.12 50.39 44.96 21.39 51.61 45.26 22.19 49.31 44.04 22.73 48.64 2 0 17.09-999 ?-999 ?-999 ? C2 PLM A 275 mTYR~A 51 44.54 19.92 49.93 44.59 19.85 48.93 45.34 18.29 51.62 45.20 17.94 52.81 44.14 18.82 50.81 43.54 17.65 50.00 3 0 17.73-999 ?-999 ?-999 ? N MLY A 115 mALA~A 52 46.50 18.19 50.97 46.50 18.52 50.03 48.03 18.62 52.74 48.41 18.21 53.82 47.67 17.65 51.64 48.84 17.52 50.68 2 0 19.32-999 ?-999 ?-999 ? N MLY A 115 mARG~A 53 47.90 19.91 52.45 47.56 20.12 51.53 47.32 20.85 54.70 47.78 20.93 55.87 48.26 20.90 53.45 48.47 22.27 52.82 2 0 18.31-999 ?-999 ?-999 ? N MLY A 115 mGLN~A 54 46.03 20.61 54.47 45.78 20.56 53.50 45.29 19.11 56.35 45.13 19.08 57.56 45.10 20.45 55.59 43.63 20.67 55.17 2 0 14.53-999 ?-999 ?-999 ? N MLY A 115 mLEU~A 55 45.63 18.05 55.63 45.61 18.18 54.64 47.22 16.96 57.14 47.19 16.51 58.28 46.01 16.80 56.24 46.31 15.71 55.22 3 0 15.11-999 ?-999 ?-999 ? N MLY A 115 mGLU~A 56 48.26 17.61 56.64 48.16 17.91 55.69 49.07 18.61 58.73 49.51 18.26 59.82 49.44 17.84 57.45 50.53 18.58 56.67 2 0 17.02-999 ?-999 ?-999 ? N MLY A 115 mARG~A 57 48.24 19.63 58.59 47.89 19.74 57.66 47.02 19.77 60.73 47.20 19.96 61.91 47.89 20.51 59.70 47.19 21.78 59.19 2 0 14.47-999 ?-999 ?-999 ? N MLY A 115 mGLY~A 58 46.12 18.91 60.29 46.09 18.81 59.29 45.82 16.85 61.66 45.08 15.98 62.11 45.26 18.18 61.22-999.99-999.99-999.99 1 0 11.60-999 ?-999 ?-999 ? N MLY A 115 mGLY.A 59 47.14 16.67 61.53 47.63 17.48 61.22 47.16 14.18 61.13 47.15 13.08 61.68 47.79 15.38 61.81-999.99-999.99-999.99 1 0 14.39-999 ?-999 ?-999 ? N MLY A 115 mASP.A 60 46.63 14.37 59.92 46.68 15.32 59.61 44.87 12.55 59.84 44.76 11.32 59.77 46.02 13.27 59.13 47.08 12.25 58.68 2 0 14.73-999 ?-999 ?-999 ? N MLY A 115 mASP.A 61 44.02 13.31 60.52 44.28 14.27 60.59 41.56 13.01 60.24 40.44 12.68 60.64 42.81 12.74 61.10 42.62 13.24 62.54 2 0 11.84-999 ?-999 ?-999 ? N MLY A 115 mGLY.A 62 41.77 13.58 59.06 42.67 14.00 58.91 40.37 14.94 57.58 40.42 15.94 58.32 40.72 13.57 58.09-999.99-999.99-999.99 1 0 11.71-999 ?-999 ?-999 ? N MLY A 115 mVAL^A 63 40.00 14.97 56.31 40.07 14.09 55.85 38.19 15.95 54.99 38.01 15.01 54.21 39.55 16.19 55.65 40.58 16.71 54.63 3 0 11.88-999 ?-999 ?-999 ? N MLY A 115 mLEU^A 64 37.24 16.82 55.32 37.49 17.41 56.09 35.95 18.08 53.67 36.17 19.25 54.05 35.98 16.89 54.64 34.84 17.02 55.68 3 0 11.68-999 ?-999 ?-999 ? N MLY A 115 mALA^A 65 35.69 17.78 52.41 35.46 16.82 52.26 34.35 18.99 50.77 33.69 18.01 50.35 35.74 18.80 51.36 36.75 18.38 50.26 2 0 12.53-999 ?-999 ?-999 ? N MLY A 70 mLEU^A 66 33.90 20.24 50.76 34.55 20.91 51.12 32.66 21.65 49.16 32.96 22.79 49.46 32.58 20.57 50.24 31.69 21.08 51.35 3 0 10.06-999 ?-999 ?-999 ? N MLY A 70 mHIS.A 67 32.41 21.25 47.92 32.05 20.32 47.88 31.30 22.23 45.99 30.39 21.40 46.10 32.61 22.05 46.73 33.60 21.33 45.81 3 0 7.40-999 ?-999 ?-999 ? N MLY A 70 mILE.A 68 31.23 23.34 45.26 31.93 24.02 45.49 29.82 22.30 43.44 30.66 21.42 43.09 30.23 23.58 44.24 30.70 24.72 43.28 3 0 5.47-999 ?-999 ?-999 ? N MLY A 70 mSER.A 69 28.50 22.23 43.19 27.99 23.01 43.55 28.64 20.72 41.24 29.17 21.55 40.49 27.85 21.15 42.47 26.45 21.63 42.04 2 0 2.40-999 ?-999 ?-999 ? N MLY A 70 mGLU.A 71 27.41 19.70 38.61 27.83 19.44 39.47 27.01 21.57 36.94 26.58 21.99 35.89 26.77 20.10 37.33 25.25 19.87 37.31 2 0 2.40-999 ?-999 ?-999 ? C MLY A 70 mLEU.A 72 27.64 22.34 37.81 27.97 21.88 38.63 29.29 24.00 37.31 29.67 25.04 36.76 27.82 23.75 37.56 27.35 24.55 38.76 3 0 4.70-999 ?-999 ?-999 ? C MLY A 70 mSER.A 73 30.12 23.04 37.70 29.67 22.19 37.98 32.36 21.95 37.57 31.88 20.88 38.00 31.58 23.25 37.71 31.98 23.95 39.00 2 0 -3.57-999 ?-999 ?-999 ? O1 PLM A 275s mSER~A 74 33.56 22.03 37.02 33.79 22.94 36.68 35.14 20.60 38.30 35.91 19.67 38.44 34.46 20.87 36.94 35.52 21.13 35.88 2 0 5.54-999 ?-999 ?-999 ? O MLY A 70 mTHR~A 75 34.83 21.39 39.32 34.09 22.05 39.13 35.44 19.94 41.28 36.46 19.38 41.70 35.54 21.29 40.59 35.15 22.45 41.53 2 0 6.35-999 ?-999 ?-999 ? O1 PLM A 275 mTRP~A 76 34.24 19.43 41.43 33.50 20.01 41.09 34.83 17.00 41.39 35.41 16.12 42.06 34.03 18.13 42.06 32.55 17.77 41.97 3 0 5.08-999 ?-999 ?-999 ? CB MLY A 70 mSER~A 77 34.85 17.02 40.08 34.33 17.77 39.67 37.10 16.13 39.62 37.81 15.10 39.71 35.58 16.02 39.31 35.30 16.25 37.83 2 0 6.25-999 ?-999 ?-999 ? CB MLY A 70 mALA~A 78 37.58 17.37 39.79 36.91 18.10 39.63 39.22 17.13 41.61 40.25 16.56 41.92 38.99 17.60 40.17 39.38 19.05 40.00 2 0 9.49-999 ?-999 ?-999 ? CB MLY A 70 mALA~A 79 38.23 17.34 42.46 37.42 17.75 42.04 38.46 15.49 44.10 39.23 15.03 44.96 38.33 17.00 43.88 37.12 17.54 44.61 2 0 9.69-999 ?-999 ?-999 ? CB MLY A 70 mVAL~A 80 37.70 14.71 43.33 37.13 15.20 42.67 39.00 12.66 42.89 39.50 11.65 43.40 37.71 13.24 43.46 36.43 12.55 42.85 3 0 9.83-999 ?-999 ?-999 ? CB MLY A 70 mTHR~A 81 39.56 13.29 41.86 39.00 14.01 41.46 41.95 13.26 42.47 42.79 12.41 42.77 40.90 12.94 41.38 41.22 13.69 40.07 2 0 10.11-999 ?-999 ?-999 ? CH2 MLY B 148 mALA~A 82 41.91 14.46 43.07 41.18 15.07 42.75 42.77 13.91 45.37 43.77 13.47 45.95 42.91 14.80 44.12 42.87 16.28 44.52 2 0 13.60-999 ?-999 ?-999 ? CH2 MLY B 148 mALA~A 83 41.52 13.65 45.78 40.80 14.08 45.23 41.86 11.38 46.76 42.35 10.79 47.72 41.28 12.81 46.94 39.81 12.76 47.28 2 0 14.44-999 ?-999 ?-999 ? CB MLY A 70 mALA~A 84 41.88 10.85 45.54 41.55 11.46 44.82 43.86 9.42 45.44 44.46 8.36 45.29 42.34 9.50 45.32 41.88 9.01 43.96 2 0 13.47-999 ?-999 ?-999 ? CH2 MLY B 148 mVAL.A 85 44.50 10.55 45.68 43.92 11.36 45.79 46.38 10.23 47.22 47.51 9.86 47.47 45.94 10.55 45.76 46.51 11.90 45.19 3 0 14.92-999 ?-999 ?-999 ? CH2 MLY B 148 mPHE.A 86 45.46 10.32 48.17 44.55 10.58 47.84 45.32 8.65 49.96 44.64 8.01 49.21 45.78 10.06 49.58 45.16 11.14 50.47 3 0 18.42-999 ?-999 ?-999 ? CH2 MLY B 148 mASP.A 87 45.75 8.15 51.10 46.43 8.71 51.57 43.73 6.85 51.66 43.11 7.87 51.95 45.23 6.86 51.60 45.75 6.59 53.00 2 0 18.87-999 ?-999 ?-999 ? C3 PLM B 275 mASP.A 88 43.15 5.68 51.39 43.79 4.97 51.10 41.05 6.28 52.62 41.42 6.23 53.81 41.72 5.47 51.50 41.40 3.98 51.68 2 0 16.75-999 ?-999 ?-999 ? CE PLM B 275 mASP.A 89 40.08 7.06 52.17 39.98 7.03 51.18 39.96 8.88 53.97 39.42 9.23 55.01 39.25 7.89 53.03 38.23 7.02 53.78 2 0 16.32-999 ?-999 ?-999 ? CG MLY B 219 mSER.A 90 41.14 9.35 53.60 41.57 8.88 52.83 41.00 11.75 53.97 40.88 12.64 54.80 41.74 10.48 54.32 43.18 10.68 53.87 2 0 16.51-999 ?-999 ?-999 ? N MLY A 115 mVAL^A 91 40.56 11.84 52.72 40.79 11.06 52.14 38.45 12.49 51.79 38.32 11.66 50.86 39.82 12.95 52.24 40.50 13.64 51.01 3 0 16.14-999 ?-999 ?-999 ? N MLY A 115 mARG^A 92 37.41 13.02 52.44 37.63 13.64 53.19 35.46 13.89 51.25 35.28 14.98 51.80 36.09 12.70 52.03 35.29 12.36 53.25 2 0 14.30-999 ?-999 ?-999 ? NZ MLY A 70 mVAL^A 93 35.15 13.67 49.97 35.39 12.75 49.65 32.97 14.56 49.14 32.42 13.58 48.69 34.52 14.69 49.11 35.00 14.57 47.62 3 0 10.82-999 ?-999 ?-999 ? CB MLY A 70 mVAL^A 94 32.29 15.57 49.66 32.85 16.33 49.99 30.35 15.83 48.31 30.87 16.76 47.65 30.84 15.54 49.72 30.31 16.62 50.72 3 0 9.76-999 ?-999 ?-999 ? N MLY A 70 mASP.A 95 29.41 15.03 47.80 29.16 14.25 48.37 27.66 16.32 46.70 26.55 15.87 46.93 28.83 15.36 46.47 28.33 14.09 45.75 2 0 6.21-999 ?-999 ?-999 ? NZ MLY A 70 mTHR.A 96 27.87 17.63 46.64 28.73 17.91 46.20 25.56 18.74 46.40 24.49 18.88 46.97 26.85 18.52 47.22 27.43 19.92 47.57 2 0 6.52-999 ?-999 ?-999 ? N MLY A 70 mSER.A 97 25.65 18.77 45.08 26.54 18.47 44.73 23.98 20.60 44.71 22.78 20.84 44.77 24.49 19.21 44.26 23.34 18.17 44.29 2 0 5.31-999 ?-999 ?-999 ? N MLY A 70 mSER.A 98 24.88 21.50 45.05 25.84 21.22 44.95 25.61 23.73 45.41 26.71 23.34 44.94 24.45 22.77 45.53 23.99 22.63 46.97 2 0 7.03-999 ?-999 ?-999 ? N MLY A 70 mLEU.A 99 25.35 24.97 45.81 24.41 25.12 46.08 25.90 27.05 46.86 24.72 27.06 47.28 26.36 26.00 45.85 26.52 26.63 44.46 3 0 5.73-999 ?-999 ?-999 ? CF PLM A 275 mGLY~A 100 26.81 27.94 47.24 27.73 27.79 46.89 26.26 28.58 49.53 26.78 27.53 49.94 26.44 29.04 48.11-999.99-999.99-999.99 1 0 4.20-999 ?-999 ?-999 ? CF PLM A 275 mMETA 101 25.54 29.38 50.31 25.13 30.17 49.86 24.61 27.80 52.13 24.69 27.36 53.28 25.40 29.08 51.73 24.86 30.30 52.46 2 0 6.39-999 ?-999 ?-999 ? CG PLM A 275 mALA~A 102 23.90 27.13 51.21 23.71 27.60 50.35 24.74 24.90 51.88 24.83 24.18 52.90 23.46 25.77 51.58 22.57 25.16 50.51 2 0 7.62-999 ?-999 ?-999 ? CG PLM A 275 mVAL~A 103 25.74 25.01 51.01 25.52 25.55 50.20 27.78 25.00 52.44 28.24 24.25 53.32 27.03 24.39 51.26 27.89 24.42 50.00 3 0 9.18-999 ?-999 ?-999 ? CG PLM A 275 mGLY~A 104 27.93 26.33 52.47 27.63 26.82 51.65 27.81 26.51 54.93 28.49 26.20 55.90 28.48 26.99 53.65-999.99-999.99-999.99 1 0 10.05-999 ?-999 ?-999 ? CG PLM A 275 mALA~A 105 26.49 26.42 54.95 26.04 26.72 54.11 26.20 24.48 56.51 26.43 24.18 57.70 25.78 25.90 56.14 24.21 25.95 55.97 2 0 10.20-999 ?-999 ?-999 ? N MLY A 132 mALA~A 106 26.28 23.61 55.50 26.06 23.99 54.61 28.09 22.19 56.29 28.40 21.39 57.16 26.68 22.21 55.74 26.60 21.39 54.44 2 0 8.18-999 ?-999 ?-999 ? N MLY A 132 mALA~A 107 28.94 23.10 55.80 28.56 23.70 55.09 30.38 23.65 57.74 31.18 23.12 58.54 30.30 23.19 56.29 31.14 24.10 55.40 2 0 11.00-999 ?-999 ?-999 ? N MLY A 115 mMETA 108 29.55 24.62 58.10 28.95 24.95 57.37 29.06 24.04 60.46 29.61 23.86 61.53 29.55 25.13 59.49 28.69 26.40 59.63 2 0 9.60-999 ?-999 ?-999 ? CB MLY A 115 mALA~A 109 28.03 23.30 60.06 27.63 23.56 59.18 28.65 21.11 61.02 28.94 20.61 62.11 27.56 22.20 60.89 26.22 21.62 60.35 2 0 9.01-999 ?-999 ?-999 ? N MLY A 115 mALA~A 110 29.33 20.82 59.93 29.02 21.31 59.11 31.60 20.34 60.82 32.10 19.57 61.67 30.42 19.86 59.97 30.85 19.51 58.53 2 0 7.31-999 ?-999 ?-999 ? N MLY A 115 mALA~A 111 32.05 21.58 60.63 31.62 22.03 59.84 32.74 22.21 62.99 33.61 21.95 63.85 33.08 22.21 61.51 33.38 23.64 61.08 2 0 5.11-999 ?-999 ?-999 ? N MLY A 115 mARG~A 112 31.49 22.47 63.31 30.87 22.65 62.55 31.18 21.08 65.35 31.60 20.88 66.47 31.11 22.47 64.73 29.71 23.09 64.93 2 0 4.24-999 ?-999 ?-999 ? CB MLY A 115 mMETA 113 30.73 20.10 64.61 30.29 20.39 63.76 32.33 18.29 65.09 32.73 17.61 66.03 30.85 18.73 65.01 30.14 17.94 63.96 2 0 4.23-999 ?-999 ?-999 ? N MLY A 115 mALA~A 114 33.14 18.70 64.11 32.72 19.25 63.39 35.15 18.82 65.45 35.92 18.11 66.10 34.55 18.33 64.15 35.31 18.95 62.95 2 0 2.42-999 ?-999 ?-999 ? N MLY A 115 mASP~A 116 33.90 19.14 68.38 34.13 19.78 67.64 34.21 16.82 69.26 33.84 15.88 69.93 33.57 18.21 69.46 32.04 18.00 69.55 2 0 2.48-999 ?-999 ?-999 ? C MLY A 115 mGLY.A 117 35.16 16.68 68.33 35.35 17.50 67.80 35.11 14.35 67.29 35.53 13.19 67.27 35.84 15.38 68.16-999.99-999.99-999.99 1 0 4.51-999 ?-999 ?-999 ? C MLY A 115 mALA.A 118 34.05 14.75 66.57 33.82 15.72 66.67 34.25 13.21 64.66 35.21 13.87 64.17 33.32 13.83 65.72 32.15 14.53 65.05 2 0 6.40-999 ?-999 ?-999 ? N MLY A 115 mSER~A 119 33.98 11.96 64.29 33.22 11.54 64.79 34.44 11.90 61.85 33.44 12.61 61.66 34.76 11.31 63.24 34.46 9.82 63.26 2 0 9.13-999 ?-999 ?-999 ? N MLY A 115 mLEU~A 120 35.32 11.64 60.89 36.14 11.17 61.21 33.67 11.55 59.01 32.88 12.38 58.53 35.08 12.02 59.50 36.21 11.53 58.58 3 0 10.23-999 ?-999 ?-999 ? N MLY A 115 mGLN~A 121 33.37 10.25 59.13 34.11 9.69 59.50 30.92 10.60 59.36 29.94 10.94 58.68 32.05 9.74 58.73 31.87 8.25 59.13 2 0 10.64-999 ?-999 ?-999 ? CH2 MLY B 219 mGLU~A 122 31.06 10.95 60.63 31.93 10.65 61.04 29.92 13.15 60.91 28.79 13.66 60.80 30.03 11.71 61.36 30.25 11.65 62.87 2 0 10.60-999 ?-999 ?-999 ? N MLY A 115 mCYH~A 123 31.06 13.79 60.61 31.91 13.30 60.80 30.39 15.02 58.67 29.58 15.87 58.29 31.00 15.12 60.06 32.37 15.77 60.00 2 0 8.49-999 ?-999 ?-999 ? N MLY A 115 mTYR~A 124 30.75 13.97 57.94 31.43 13.37 58.37 28.64 13.66 56.70 27.92 14.37 55.98 30.17 13.73 56.61 30.73 12.42 55.99 3 0 11.37-999 ?-999 ?-999 ? N MLY A 132 mASP~A 125 28.12 12.83 57.59 28.79 12.35 58.16 25.93 13.97 58.05 24.85 14.19 57.54 26.68 12.68 57.69 26.31 11.58 58.70 2 0 9.09-999 ?-999 ?-999 ? CH2 MLY B 219 mILE~A 126 26.50 14.79 58.93 27.37 14.45 59.29 25.79 16.98 58.13 24.71 17.54 57.83 25.89 16.05 59.34 26.71 16.71 60.49 3 0 8.99-999 ?-999 ?-999 ? N MLY A 132 mALA~A 127 26.91 17.10 57.40 27.70 16.61 57.77 25.91 17.41 55.13 25.15 18.20 54.59 26.95 17.89 56.18 28.40 17.89 55.60 2 0 7.47-999 ?-999 ?-999 ? N MLY A 132 mVAL~A 128 25.84 16.11 54.88 26.50 15.56 55.39 23.42 15.85 54.37 22.55 16.18 53.54 24.88 15.57 53.94 25.13 14.04 53.74 3 0 5.23-999 ?-999 ?-999 ? N MLY A 132 mASP~A 129 23.18 15.72 55.67 23.96 15.46 56.24 21.45 17.43 56.08 20.32 17.77 55.73 21.84 15.93 56.17 21.70 15.39 57.58 2 0 4.37-999 ?-999 ?-999 ? CB MLY A 132 mTHR~A 130 22.40 18.33 56.34 23.29 17.96 56.61 21.72 20.06 54.76 20.75 20.80 54.53 22.10 19.74 56.22 23.30 20.63 56.66 2 0 4.48-999 ?-999 ?-999 ? N MLY A 132 mLEU~A 131 22.45 19.50 53.80 23.19 18.91 54.12 20.84 19.20 51.95 20.14 19.86 51.21 22.17 19.77 52.40 23.27 19.25 51.47 3 0 2.43-999 ?-999 ?-999 ? N MLY A 132 mARG~A 133 18.30 19.06 53.52 17.59 18.59 54.03 17.28 21.31 53.56 16.58 22.16 54.11 17.21 19.87 54.03 17.16 19.83 55.56 2 0 2.42-999 ?-999 ?-999 ? C MLY A 132 mSER^A 134 18.12 21.58 52.56 18.61 20.80 52.17 17.58 23.23 50.78 17.20 22.32 50.04 18.28 22.94 52.12 19.77 23.30 52.00 2 0 4.76-999 ?-999 ?-999 ? C MLY A 132 mGLU^A 135 17.43 24.50 50.49 17.65 25.12 51.24 17.79 26.18 48.86 18.26 26.88 49.75 16.98 24.95 49.19 15.49 25.33 49.20 2 0 7.42-999 ?-999 ?-999 ? O MLY A 132 mTHR^A 136 17.94 26.44 47.57 17.50 25.77 46.97 17.85 28.25 45.98 17.60 27.61 44.93 18.67 27.62 47.09 20.12 27.23 46.61 2 0 -5.83-999 ?-999 ?-999 ? CG PLM A 275s mTRP^A 137 17.44 29.49 46.21 17.62 29.82 47.14 17.65 31.51 44.85 18.42 31.98 45.69 16.79 30.30 45.19 15.43 30.82 45.67 3 0 6.62-999 ?-999 ?-999 ? CG PLM A 275 mILE^A 138 17.53 32.00 43.61 16.90 31.49 43.03 17.34 34.11 42.38 16.63 33.66 41.47 18.27 33.21 43.18 19.49 32.89 42.26 3 0 -5.85-999 ?-999 ?-999 ? CD PLM A 275s mTYR^A 139 17.35 35.37 42.78 17.84 35.52 43.64 17.77 37.07 41.18 18.86 37.47 41.66 16.71 36.45 42.06 16.18 37.54 43.01 3 0 8.53-999 ?-999 ?-999 ? CD PLM A 275 mLEU.A 140 17.43 37.15 39.90 16.55 36.73 39.66 17.65 39.12 38.53 16.49 39.19 38.11 18.27 37.81 38.92 18.51 36.90 37.69 3 0 8.30-999 ?-999 ?-999 ? CB PLM A 275 mHIS.A 141 18.43 40.17 38.66 19.37 39.97 38.95 17.93 41.76 36.91 17.16 42.58 36.42 17.92 41.48 38.41 18.78 42.47 39.15 3 0 11.25-999 ?-999 ?-999 ? N MLY A 187 mARG.A 142 18.82 41.07 36.20 19.53 40.64 36.77 19.29 39.52 34.34 19.94 38.82 35.11 18.79 40.93 34.75 19.62 42.03 34.09 2 0 10.62-999 ?-999 ?-999 ? CH2 MLY A 148 mILE~A 143 19.02 39.08 33.13 18.57 39.73 32.52 20.60 37.58 31.88 20.98 36.47 31.54 19.39 37.71 32.80 18.22 36.96 32.17 3 0 7.35-999 ?-999 ?-999 ? N MLY A 148 mASP~A 144 21.20 38.71 31.49 20.79 39.53 31.88 23.45 37.71 30.98 23.83 36.84 30.19 22.36 38.72 30.58 22.94 40.14 30.50 2 0 5.29-999 ?-999 ?-999 ? CD MLY A 148 mGLU~A 145 23.95 37.83 32.21 23.50 38.52 32.77 24.72 35.53 32.91 25.49 34.66 32.54 25.07 36.99 32.66 25.70 37.59 33.92 2 0 4.51-999 ?-999 ?-999 ? N MLY A 148 mILE~A 146 23.58 35.25 33.54 23.09 36.03 33.92 23.05 33.13 32.29 23.45 31.94 32.15 23.14 33.84 33.64 21.82 33.63 34.40 3 0 4.45-999 ?-999 ?-999 ? N MLY A 148 mTRP~A 147 22.51 33.86 31.31 22.26 34.80 31.55 23.68 32.95 29.36 23.82 31.87 28.81 22.33 33.31 29.99 21.52 34.25 29.08 3 0 2.46-999 ?-999 ?-999 ? N MLY A 148 mSER~A 149 26.37 32.08 30.81 25.81 32.66 30.22 27.29 29.77 31.22 28.22 29.06 31.61 27.19 31.23 31.68 26.66 31.27 33.09 2 0 2.44-999 ?-999 ?-999 ? C MLY A 148 mGLY.A 150 26.32 29.34 30.42 25.66 30.04 30.16 25.54 27.05 30.94 25.45 25.85 30.72 26.24 27.96 29.96-999.99-999.99-999.99 1 0 4.55-999 ?-999 ?-999 ? O MLY A 148 mARG.A 151 25.03 27.59 32.05 25.08 28.59 32.10 22.93 26.65 33.00 22.30 26.05 33.88 24.45 26.74 33.08 24.88 27.24 34.47 2 0 -6.11-999 ?-999 ?-999 ? C8 PLM A 275s mILE.A 152 22.34 27.27 31.99 22.94 27.87 31.46 20.88 26.12 30.54 21.32 26.43 29.43 20.95 27.10 31.69 20.28 28.42 31.22 3 0 8.01-999 ?-999 ?-999 ? N MLY A 148 mSER.A 153 20.35 24.93 30.78 20.13 24.77 31.75 19.09 24.54 28.71 18.25 25.40 29.08 20.12 23.97 29.69 19.63 22.63 30.24 2 0 10.86-999 ?-999 ?-999 ? N MLY A 148 mTHR.A 154 19.15 24.06 27.47 19.90 23.41 27.32 16.77 23.94 26.71 15.78 24.61 26.39 18.18 24.46 26.44 18.65 24.05 25.03 2 0 11.80-999 ?-999 ?-999 ? N MLY A 148 mALA.A 155 16.70 22.75 27.32 17.56 22.25 27.34 14.82 23.29 28.84 13.62 23.53 28.78 15.46 22.24 27.89 15.71 20.92 28.61 2 0 10.59-999 ?-999 ?-999 ? CE MLY C 115 mTHR.A 156 15.64 23.91 29.69 16.58 23.58 29.66 14.74 26.24 29.80 13.66 26.80 30.05 15.16 24.97 30.58 16.21 25.32 31.72 2 0 9.67-999 ?-999 ?-999 ? CD MLY A 181 mALA.A 157 15.58 26.69 28.87 16.42 26.16 28.77 16.01 27.87 26.75 17.24 27.92 26.73 15.26 27.88 28.07 15.54 29.18 28.88 2 0 8.92-999 ?-999 ?-999 ? CD MLY A 181 mMETA 158 15.28 27.77 25.64 14.29 27.72 25.80 16.45 29.09 23.85 17.37 29.16 23.04 15.91 27.74 24.31 14.95 27.22 23.28 2 0 10.54-999 ?-999 ?-999 ? CH2 MLY A 181 mVAL~A 159 15.87 30.15 24.39 15.18 29.92 25.07 16.08 32.29 25.34 15.20 31.98 26.15 16.21 31.51 24.02 15.28 31.94 22.86 3 0 9.56-999 ?-999 ?-999 ? CH2 MLY A 181 mSER~A 160 16.99 33.24 25.58 17.65 33.38 24.85 15.58 34.59 27.17 15.24 34.71 28.34 16.98 34.01 26.84 18.01 35.14 26.81 2 0 8.14-999 ?-999 ?-999 ? N MLY A 148 mTHR~A 161 14.81 34.96 26.15 15.28 34.96 25.27 12.59 34.40 27.25 11.76 34.87 28.01 13.39 35.32 26.33 12.65 35.39 24.98 2 0 6.21-999 ?-999 ?-999 ? CH2 MLY A 181 mALA~A 162 12.86 33.09 27.20 13.61 32.86 26.57 12.36 32.21 29.49 11.73 31.50 30.28 12.13 32.09 27.99 12.47 30.64 27.51 2 0 4.28-999 ?-999 ?-999 ? CH2 MLY A 181 mLEU~A 163 13.30 33.06 29.88 13.77 33.53 29.14 12.76 34.37 31.93 12.77 34.56 33.16 13.58 33.24 31.31 15.06 33.54 31.55 3 0 5.28-999 ?-999 ?-999 ? CG MLY A 181 mALA~A 164 12.07 35.13 31.09 12.00 34.80 30.15 12.63 37.35 31.91 13.78 37.12 31.52 11.48 36.38 31.58 10.55 36.13 32.81 2 0 5.12-999 ?-999 ?-999 ? CE MLY A 181 mTHR.A 165 12.33 38.42 32.63 11.42 38.41 33.05 13.93 39.58 34.18 15.06 40.05 34.32 13.31 39.48 32.77 12.69 40.83 32.33 2 0 7.09-999 ?-999 ?-999 ? C MLY A 181 mARG.A 166 13.18 39.13 35.19 12.29 38.80 34.89 13.23 37.83 37.32 12.50 37.88 38.31 13.62 39.11 36.61 12.99 40.24 37.42 2 0 6.52-999 ?-999 ?-999 ? C MLY A 181 mPRO.A 167 13.69 36.67 36.81 14.38 36.75 36.09 13.68 35.10 38.74 14.68 35.69 39.20 13.17 35.41 37.33 13.73 34.39 36.36 3 0 4.96-999 ?-999 ?-999 ? C MLY A 181 mILE^A 168 12.95 34.21 39.43 12.00 34.12 39.12 13.97 32.11 39.96 13.18 31.38 39.35 13.50 33.44 40.53 12.48 33.18 41.67 3 0 6.39-999 ?-999 ?-999 ? N MLY A 181 mMETA 169 15.26 31.82 40.14 15.78 32.57 40.55 15.94 29.66 41.01 16.01 30.16 42.13 15.83 30.54 39.76 17.23 30.71 39.15 2 0 8.27-999 ?-999 ?-999 ? N MLY A 181 mARG^A 170 15.99 28.36 40.80 15.89 28.08 39.84 17.08 26.28 41.38 17.03 25.91 40.23 16.17 27.41 41.86 14.79 26.92 42.24 2 0 8.97-999 ?-999 ?-999 ? CG PLM A 275 mPHE^A 171 17.92 25.76 42.26 18.01 26.32 43.09 17.95 23.28 42.51 17.66 23.19 43.67 18.65 24.50 42.03 19.98 24.56 42.72 3 0 8.87-999 ?-999 ?-999 ? CG PLM A 275 mASN^A 172 17.69 22.34 41.61 17.94 22.61 40.68 17.89 20.00 41.28 18.14 20.09 40.08 17.10 21.06 41.96 15.65 20.96 41.46 2 0 10.48-999 ?-999 ?-999 ? O MLY A 132 mGLY.A 173 18.27 18.97 42.03 17.94 19.00 42.98 20.38 18.47 40.88 20.76 18.06 39.79 19.10 17.91 41.49-999.99-999.99-999.99 1 0 8.35-999 ?-999 ?-999 ? CH2 MLY A 70 mGLY.A 174 21.03 19.41 41.56 20.64 19.61 42.46 21.98 21.12 39.90 22.62 22.21 39.89 22.22 20.09 41.01-999.99-999.99-999.99 1 0 6.50-999 ?-999 ?-999 ? N MLY A 70 mARG^A 175 21.06 20.77 38.97 20.61 19.90 39.17 19.87 22.85 38.09 19.16 22.97 39.11 20.73 21.56 37.79 20.14 20.63 36.69 2 0 8.28-999 ?-999 ?-999 ? C MLY A 70 mMETA 176 19.96 23.83 37.19 20.44 23.58 36.35 18.02 25.34 36.76 17.91 25.19 35.56 19.39 25.14 37.43 20.36 26.17 36.89 2 0 8.12-999 ?-999 ?-999 ? C8 PLM A 275 mGLU^A 177 16.99 25.69 37.52 17.22 25.95 38.46 14.96 27.03 37.21 15.39 27.80 38.07 15.65 25.71 36.99 14.83 24.63 37.66 2 0 9.88-999 ?-999 ?-999 ? CG MLY A 181 mILE^A 178 13.89 27.30 36.46 13.68 26.60 35.77 12.04 28.20 37.71 11.24 27.26 37.55 13.12 28.52 36.67 12.45 29.09 35.37 3 0 6.24-999 ?-999 ?-999 ? N MLY A 181 mALA^A 179 12.06 28.97 38.79 12.80 29.64 38.82 9.91 29.78 39.61 8.81 29.51 40.05 11.06 28.81 39.82 11.69 29.00 41.20 2 0 5.82-999 ?-999 ?-999 ? N MLY A 181 mALA^A 180 10.15 30.91 38.93 11.10 31.05 38.67 9.49 32.76 37.44 10.56 33.39 37.48 9.07 31.85 38.60 8.70 32.69 39.81 2 0 2.43-999 ?-999 ?-999 ? N MLY A 181 mTHR.A 182 9.07 35.77 36.76 9.30 34.85 36.47 9.48 38.22 36.40 10.50 37.95 35.77 8.72 37.12 37.20 8.95 37.30 38.70 2 0 2.45-999 ?-999 ?-999 ? C MLY A 181 mARG.A 183 8.96 39.44 36.45 8.22 39.55 37.11 9.61 41.79 36.42 10.11 42.78 35.88 9.41 40.52 35.61 8.41 40.79 34.47 2 0 5.12-999 ?-999 ?-999 ? O MLY A 181 mTHR~A 184 9.21 41.80 37.69 8.66 41.01 37.98 10.23 42.38 39.81 9.99 41.23 40.17 9.58 42.93 38.56 8.39 43.90 38.93 2 0 4.66-999 ?-999 ?-999 ? N MLY A 187 mGLN~A 185 11.05 43.20 40.47 11.18 44.10 40.05 10.64 42.50 42.80 10.70 41.49 43.53 11.68 42.78 41.71 12.69 43.83 42.15 2 0 4.47-999 ?-999 ?-999 ? N MLY A 187 mSER~A 186 9.68 43.42 42.91 9.81 44.20 42.29 7.82 41.95 43.72 7.57 41.26 44.72 8.56 43.29 43.85 7.57 44.44 43.61 2 0 2.42-999 ?-999 ?-999 ? N MLY A 187 mALA~A 188 8.93 39.31 42.04 8.26 40.04 41.87 10.12 37.94 43.76 10.09 36.77 44.16 9.92 38.25 42.28 11.26 38.57 41.61 2 0 2.44-999 ?-999 ?-999 ? C MLY A 187 mPHE~A 189 10.28 38.99 44.58 10.26 39.88 44.13 9.22 38.28 46.63 9.28 37.43 47.49 10.49 38.84 46.01 10.81 40.20 46.68 3 0 4.28-999 ?-999 ?-999 ? N MLY A 191 mALA~A 190 8.07 38.76 46.19 8.13 39.44 45.46 6.73 36.76 46.55 6.36 36.03 47.45 6.82 38.26 46.77 5.56 39.00 46.21 2 0 2.42-999 ?-999 ?-999 ? N MLY A 191 mLEU~A 192 9.24 34.52 45.87 8.52 34.97 45.34 9.80 33.67 48.08 9.87 32.54 48.62 10.27 33.87 46.64 11.54 34.73 46.57 3 0 2.42-999 ?-999 ?-999 ? C MLY A 191 mVAL~A 193 9.30 34.74 48.69 9.32 35.58 48.14 7.68 33.58 50.12 7.70 32.72 51.00 8.76 34.67 50.06 8.22 36.06 50.58 3 0 4.34-999 ?-999 ?-999 ? O MLY A 191 mGLU~A 194 6.79 33.58 49.13 6.90 34.33 48.49 6.30 31.13 49.03 5.89 30.32 49.87 5.75 32.56 49.01 4.88 32.79 47.78 2 0 3.41-999 ?-999 ?-999 ? O MLY A 191 mLEU~A 195 7.25 30.83 48.14 7.49 31.59 47.54 8.55 29.09 49.38 8.37 27.94 49.83 7.87 29.51 48.07 8.87 29.43 46.89 3 0 3.87-999 ?-999 ?-999 ? O MLY A 191 mALA~A 196 9.31 30.01 49.99 9.34 30.91 49.55 9.04 29.39 52.35 9.19 28.43 53.11 10.03 29.66 51.23 11.00 30.77 51.64 2 0 6.41-999 ?-999 ?-999 ? O MLY A 191 mGLN~A 197 8.01 30.23 52.42 8.03 30.98 51.76 6.26 28.69 53.24 6.11 27.99 54.23 6.94 30.05 53.37 5.94 31.19 53.32 2 0 7.73-999 ?-999 ?-999 ? O MLY A 191 mILE~A 198 5.84 28.31 52.03 5.95 28.99 51.31 6.26 25.89 52.35 5.85 24.96 53.03 5.27 26.96 51.85 4.97 26.60 50.35 3 0 8.54-999 ?-999 ?-999 ? O MLY A 191 mARG~A 199 7.54 26.05 52.00 7.73 26.92 51.55 8.94 24.90 53.69 9.34 23.81 54.13 8.56 25.04 52.23 9.79 25.37 51.40 2 0 9.93-999 ?-999 ?-999 ? O MLY A 191 mALA~A 200 8.85 26.02 54.43 8.62 26.83 53.89 8.07 25.13 56.61 8.43 24.45 57.57 9.05 26.06 55.87 8.87 27.48 56.35 2 0 11.91-999 ?-999 ?-999 ? O MLY A 191 mASP~A 201 6.81 25.16 56.15 6.67 25.82 55.41 5.53 24.51 58.19 5.46 23.55 58.97 5.74 24.31 56.66 6.01 22.84 56.28 2 0 13.66-999 ?-999 ?-999 ? O MLY A 191 mGLY.A 202 5.47 25.79 58.59 5.60 26.46 57.85 6.43 26.00 60.92 6.30 26.24 62.13 5.25 26.17 59.98-999.99-999.99-999.99 1 0 15.51-999 ?-999 ?-999 ? O MLY A 191 mGLU.A 203 7.58 25.61 60.40 7.56 25.46 59.42 9.80 26.50 60.96 9.94 26.90 59.82 8.76 25.42 61.24 9.38 24.06 60.98 2 0 14.41-999 ?-999 ?-999 ? O MLY A 132 mPRO.A 204 10.52 26.97 62.00 10.22 26.60 62.88 12.66 27.45 60.88 12.91 26.27 60.74 11.62 27.92 61.88 12.24 27.91 63.28 3 0 14.95-999 ?-999 ?-999 ? O MLY A 132 mVAL.A 205 13.24 28.41 60.18 13.01 29.34 60.49 15.43 28.87 59.40 15.45 29.90 60.05 14.13 28.16 59.09 13.56 28.80 57.80 3 0 12.57-999 ?-999 ?-999 ? C MLY A 132 mPHE^A 206 16.53 28.35 58.90 16.47 27.42 58.55 18.00 29.76 57.51 18.00 29.02 56.53 17.74 29.17 58.91 18.92 28.36 59.44 3 0 12.69-999 ?-999 ?-999 ? C MLY A 132 mILE^A 207 18.24 31.07 57.42 18.32 31.54 58.30 19.61 32.58 55.95 19.95 33.44 56.76 18.36 31.74 56.13 17.17 32.73 55.89 3 0 11.35-999 ?-999 ?-999 ? CG PLM A 275 mALA^A 208 20.25 32.40 54.80 19.88 31.67 54.23 21.04 33.97 53.17 20.73 33.36 52.12 21.39 33.21 54.44 22.62 32.35 54.27 2 0 8.99-999 ?-999 ?-999 ? CG PLM A 275 mILE^A 209 21.07 35.29 53.25 21.34 35.68 54.13 21.97 36.60 51.48 22.74 37.28 52.16 20.71 36.06 52.09 19.75 37.19 52.43 3 0 8.02-999 ?-999 ?-999 ? N MLY A 219 mGLY^A 210 22.17 36.28 50.21 21.44 35.73 49.81 23.02 37.84 48.53 21.90 37.92 47.99 23.35 36.70 49.47-999.99-999.99-999.99 1 0 6.72-999 ?-999 ?-999 ? CE PLM A 275 mGLN^A 211 23.98 38.72 48.33 24.83 38.58 48.84 24.98 40.14 46.58 26.12 40.03 47.06 23.75 39.82 47.38 23.22 41.08 48.10 2 0 7.92-999 ?-999 ?-999 ? CE PLM A 275 mASN^A 212 24.75 40.56 45.35 23.81 40.45 45.03 25.36 42.48 44.03 24.53 42.54 43.10 25.81 41.14 44.57 26.23 40.22 43.42 2 0 8.71-999 ?-999 ?-999 ? CE PLM A 275 mGLU.A 213 25.92 43.54 44.62 26.62 43.29 45.30 24.04 45.13 44.47 23.38 45.72 43.59 25.53 44.92 44.32 25.96 45.28 42.91 2 0 10.56-999 ?-999 ?-999 ? N MLY A 219 mALA~A 214 23.50 44.62 45.57 24.16 44.21 46.21 21.81 44.71 47.33 20.87 44.05 47.84 22.07 44.65 45.81 21.41 43.45 45.17 2 0 7.23-999 ?-999 ?-999 ? N MLY A 219 mARG~A 215 22.67 45.47 48.02 23.37 45.89 47.45 21.21 46.08 49.99 20.64 45.43 50.88 22.60 45.66 49.48 23.65 46.66 49.95 2 0 5.33-999 ?-999 ?-999 ? N MLY A 219 mGLU~A 216 20.66 47.14 49.40 21.24 47.58 48.71 18.26 46.53 49.49 17.42 46.25 50.37 19.31 47.59 49.73 18.94 48.82 48.91 2 0 4.46-999 ?-999 ?-999 ? CB MLY A 219 mALA~A 217 18.29 45.97 48.29 19.03 46.28 47.70 17.33 43.76 48.81 16.28 43.29 49.23 17.31 44.97 47.88 17.55 44.57 46.44 2 0 4.32-999 ?-999 ?-999 ? N MLY A 219 mALA~A 218 18.52 43.28 49.14 19.29 43.76 48.73 18.08 42.47 51.43 17.44 41.62 52.05 18.66 42.15 50.04 20.13 41.71 50.13 2 0 2.45-999 ?-999 ?-999 ? N MLY A 219 mGLN~A 220 15.52 44.62 51.91 16.51 44.64 52.03 13.58 43.15 51.76 12.61 42.84 52.42 14.07 44.58 51.74 13.66 45.28 50.45 2 0 2.42-999 ?-999 ?-999 ? C MLY A 219 mLEU~A 221 14.28 42.26 51.06 15.08 42.63 50.59 13.93 40.17 52.40 13.02 39.40 52.75 13.88 40.85 51.03 14.70 40.06 50.00 3 0 4.35-999 ?-999 ?-999 ? O MLY A 219 mGLU~A 222 14.99 40.46 53.15 15.67 41.04 52.71 13.91 40.35 55.38 13.31 39.51 56.06 15.10 39.93 54.51 16.40 40.38 55.15 2 0 3.82-999 ?-999 ?-999 ? O MLY A 219 mGLU~A 223 13.55 41.63 55.31 14.12 42.19 54.71 11.09 41.51 55.62 10.20 41.29 56.45 12.42 42.15 56.06 12.34 43.68 55.99 2 0 4.00-999 ?-999 ?-999 ? O MLY A 219 mLEU~A 224 10.97 41.21 54.33 11.72 41.55 53.75 9.78 39.04 54.41 8.73 38.58 54.86 9.82 40.46 53.83 9.77 40.41 52.30 3 0 6.48-999 ?-999 ?-999 ? O MLY A 219 mLEU~A 225 10.94 38.38 54.44 11.71 38.93 54.11 10.87 36.86 56.43 10.25 35.89 56.88 11.07 36.99 54.91 12.44 36.40 54.49 3 0 8.05-999 ?-999 ?-999 ? O MLY A 219 mARG~A 226 11.43 37.80 57.20 12.08 38.37 56.71 9.60 37.95 58.93 9.15 37.20 59.79 11.10 37.96 58.63 11.67 39.26 59.18 2 0 8.58-999 ?-999 ?-999 ? O MLY A 219 mASN~A 227 8.83 38.78 58.24 9.31 39.36 57.57 6.72 37.51 58.09 5.74 37.13 58.71 7.39 38.81 58.47 6.71 39.95 57.71 2 0 10.44-999 ?-999 ?-999 ? O MLY A 219 mALA~A 228 7.22 36.84 57.07 8.09 37.16 56.70 6.86 34.32 57.14 6.04 33.41 57.18 6.47 35.70 56.56 6.50 35.69 55.06 2 0 10.76-999 ?-999 ?-999 ? O MLY A 191 mLEU~A 229 8.09 34.18 57.62 8.63 35.02 57.66 8.25 32.61 59.48 8.13 33.57 60.24 8.59 32.88 58.03 10.11 32.80 57.80 3 0 11.84-999 ?-999 ?-999 ? O MLY A 191 mPRO.A 230 8.15 31.32 59.89 8.36 30.62 59.20 8.67 31.64 62.31 9.88 31.76 62.06 7.73 31.03 61.28 7.78 29.50 61.35 3 0 15.16-999 ?-999 ?-999 ? O MLY A 191 mGLU.A 231 8.11 32.04 63.44 7.13 31.87 63.48 10.04 31.81 64.93 9.94 30.59 64.94 8.86 32.66 64.52 7.97 32.87 65.74 2 0 16.64-999 ?-999 ?-999 ? O MLY A 219 mGLY.A 232 11.13 32.47 65.31 11.02 33.47 65.30 13.28 31.45 64.53 14.18 30.65 64.70 12.37 31.81 65.70-999.99-999.99-999.99 1 0 16.03-999 ?-999 ?-999 ? CH1 MLY A 219 mSER.A 233 13.03 32.00 63.35 12.21 32.57 63.33 15.13 32.68 62.29 15.05 33.76 62.85 13.91 31.77 62.19 13.16 32.05 60.89 2 0 13.91-999 ?-999 ?-999 ? NZ MLY A 219 mSER^A 234 16.29 32.28 61.78 16.29 31.37 61.36 17.94 33.63 60.54 17.78 32.92 59.55 17.43 33.19 61.89 18.56 32.63 62.74 2 0 11.12-999 ?-999 ?-999 ? CH2 MLY A 219 mPHE^A 235 18.53 34.83 60.51 18.70 35.24 61.41 20.32 35.91 59.24 20.76 36.64 60.10 18.90 35.45 59.25 17.94 36.58 58.90 3 0 7.94-999 ?-999 ?-999 ? CH2 MLY A 219 mMETA 236 21.03 35.50 58.21 20.53 34.94 57.56 22.59 36.56 56.68 21.92 36.24 55.71 22.40 35.85 58.05 23.16 34.54 58.14 2 0 7.29-999 ?-999 ?-999 ? CH2 MLY A 219 mSER^A 237 23.48 37.54 56.62 23.88 37.77 57.50 25.13 37.70 54.83 26.06 37.58 55.59 23.81 38.21 55.36 23.99 39.69 55.61 2 0 6.18-999 ?-999 ?-999 ? CH2 MLY A 219 mVAL^A 238 25.22 37.44 53.52 24.35 37.48 53.02 26.64 37.85 51.57 25.67 38.35 50.99 26.50 37.11 52.89 26.73 35.58 52.70 3 0 9.58-999 ?-999 ?-999 ? CH2 MLY A 219 mASP^A 239 27.88 37.95 51.12 28.58 37.64 51.76 28.31 37.31 48.92 28.93 36.30 49.29 28.18 38.48 49.82 29.51 39.19 49.84 2 0 9.00-999 ?-999 ?-999 ? CE PLM A 275 mILE.A 240 27.72 37.43 47.74 27.16 38.26 47.63 29.33 36.44 46.21 29.89 37.48 45.87 27.87 36.44 46.71 26.86 36.66 45.57 3 0 5.81-999 ?-999 ?-999 ? CE PLM A 275 mASP~A 241 29.94 35.26 46.22 29.36 34.52 46.55 31.54 35.80 44.42 30.76 35.63 43.52 31.32 35.07 45.76 31.63 33.55 45.67 2 0 7.61-999 ?-999 ?-999 ? CE PLM A 275 mPRO~A 242 32.60 36.61 44.29 33.19 36.70 45.10 32.81 36.35 41.76 32.44 36.75 40.66 32.78 37.30 42.97 34.14 38.04 43.12 3 0 9.17-999 ?-999 ?-999 ? CC PLM A 275 mTHR~A 243 33.22 35.09 41.97 33.52 34.88 42.90 31.82 33.83 40.41 31.59 33.70 39.21 33.23 34.11 40.89 33.89 32.79 41.30 2 0 5.98-999 ?-999 ?-999 ? C4 PLM A 275 mLEU~A 244 30.88 33.75 41.36 31.21 33.82 42.30 28.91 34.86 40.46 28.02 34.81 39.61 29.50 33.57 41.01 28.69 33.02 42.18 3 0 -4.63-999 ?-999 ?-999 ? CC PLM A 275s mALA~A 245 29.40 36.01 40.91 30.18 35.90 41.53 29.05 37.51 39.04 28.21 38.12 38.34 28.83 37.31 40.52 29.42 38.45 41.32 2 0 6.27-999 ?-999 ?-999 ? CC PLM A 275 mVAL~A 246 30.16 36.94 38.54 30.78 36.55 39.21 29.15 36.36 36.35 28.76 36.89 35.29 30.38 36.94 37.10 31.62 36.13 36.71 3 0 7.70-999 ?-999 ?-999 ? C6 PLM A 275 mHIS~A 247 28.53 35.31 36.89 28.86 35.03 37.80 26.07 35.03 36.63 25.10 34.76 35.92 27.47 34.64 36.19 27.65 33.13 36.27 3 0 -5.23-999 ?-999 ?-999 ? C9 PLM A 275s mSER~A 248 25.94 35.63 37.81 26.79 35.69 38.34 24.38 37.55 37.75 23.25 37.91 37.56 24.65 36.13 38.26 24.55 36.15 39.78 2 0 -4.18-999 ?-999 ?-999 ? CB PLM A 275s mGLY~A 249 25.42 38.34 37.54 26.31 37.89 37.64 25.00 40.60 38.40 24.75 40.06 39.48 25.26 39.73 37.18-999.99-999.99-999.99 1 0 7.91-999 ?-999 ?-999 ? CB PLM A 275 mPRO.A 250 25.05 41.93 38.24 25.29 42.24 37.33 23.25 42.83 39.72 22.41 42.50 38.88 24.75 42.84 39.35 25.20 44.23 38.83 3 0 10.34-999 ?-999 ?-999 ? CB PLM A 275 mGLY.A 251 22.95 43.16 40.98 23.75 43.34 41.55 21.01 41.93 41.94 19.87 41.88 42.40 21.58 43.25 41.46-999.99-999.99-999.99 1 0 10.95-999 ?-999 ?-999 ? N MLY A 219 mALA^A 252 21.80 40.86 41.82 22.70 41.07 41.46 21.28 39.36 43.69 22.15 39.85 44.41 21.35 39.52 42.19 22.25 38.45 41.60 2 0 7.82-999 ?-999 ?-999 ? CE PLM A 275 mVAL^A 253 20.24 38.65 44.13 19.62 38.37 43.39 19.64 36.81 45.63 18.71 36.32 44.98 19.98 38.32 45.50 18.82 39.18 46.07 3 0 7.30-999 ?-999 ?-999 ? CE PLM A 275 mSER^A 254 20.41 36.10 46.45 21.14 36.62 46.89 19.60 34.43 48.09 19.88 35.17 49.05 20.19 34.67 46.68 21.52 33.89 46.51 2 0 -4.94-999 ?-999 ?-999 ? CG PLM A 275s mVAL^A 255 18.78 33.38 48.19 18.55 32.94 47.32 18.70 31.46 49.63 18.28 30.61 48.86 18.27 32.92 49.47 16.73 33.03 49.54 3 0 6.47-999 ?-999 ?-999 ? CG PLM A 275 mSER^A 256 19.57 31.19 50.61 19.93 32.00 51.07 19.27 29.50 52.24 19.41 30.26 53.23 19.96 29.81 50.94 21.47 29.68 51.11 2 0 6.11-999 ?-999 ?-999 ? CG PLM A 275 mALA^A 257 18.49 28.43 52.26 18.50 27.88 51.42 17.91 26.71 53.88 18.03 25.81 53.04 17.69 28.13 53.42 16.22 28.35 53.11 2 0 9.76-999 ?-999 ?-999 ? CG PLM A 275 mVAL^A 258 17.95 26.49 55.18 17.95 27.32 55.74 16.72 24.93 56.53 16.43 25.74 57.40 17.97 25.13 55.72 19.21 24.91 56.65 3 0 7.63-999 ?-999 ?-999 ? C MLY A 132 mPHE.A 259 15.97 23.87 56.25 16.40 23.23 55.62 14.61 22.55 57.83 15.59 21.83 57.98 14.63 23.68 56.81 13.60 23.41 55.71 3 0 7.76-999 ?-999 ?-999 ? O MLY A 132 mALA.A 260 13.49 22.42 58.54 12.81 23.12 58.33 13.29 19.99 58.86 13.90 19.07 59.38 13.27 21.36 59.53 11.95 21.56 60.28 2 0 9.02-999 ?-999 ?-999 ? O MLY A 132 mASN.A 261 12.63 19.88 57.72 12.25 20.74 57.38 12.91 18.54 55.57 13.22 19.56 54.91 12.48 18.60 57.03 11.03 18.16 57.03 2 0 6.80-999 ?-999 ?-999 ? O MLY A 132 mGLN.A 262 12.86 17.32 55.07 12.67 16.60 55.73 11.98 17.67 52.79 10.89 18.02 53.26 13.07 17.08 53.66 13.38 15.61 53.37 2 0 4.41-999 ?-999 ?-999 ? O MLY A 132 mALA.A 263 12.34 17.76 51.51 13.13 17.19 51.30 10.14 18.47 50.41 9.56 17.44 50.78 11.68 18.59 50.50 12.37 18.36 49.12 2 0 5.58-999 ?-999 ?-999 ? O MLY A 132 mSER.B -2 39.56 -29.76 57.94 39.98 -29.32 57.15 38.29 -29.35 60.03 38.55 -28.18 59.84 38.92 -30.42 59.14 39.97 -31.20 59.93 2 0 8.10-999 ?-999 ?-999 ? O MLY B 115 mASN.B -1 37.49 -29.75 61.03 37.30 -30.73 61.03 38.07 -28.02 62.71 37.96 -26.82 62.86 36.96 -28.79 62.01 36.10 -29.50 63.07 2 0 5.37-999 ?-999 ?-999 ? O MLY B 115 mALA.B 0 39.13 -28.72 63.13 39.04 -29.70 62.97 41.14 -27.20 62.84 41.52 -26.09 63.23 40.31 -28.11 63.78 41.19 -29.18 64.36 2 0 7.71-999 ?-999 ?-999 ? O MLY B 115 mMETB 1 41.43 -27.70 61.64 41.06 -28.61 61.48 41.43 -26.70 59.36 41.65 -27.38 58.35 42.22 -26.96 60.66 43.53 -27.72 60.36 2 0 8.61-999 ?-999 ?-999 ? O MLY B 115 mPRO.B 2 40.51 -25.72 59.38 40.49 -25.20 60.24 40.28 -25.07 56.88 41.43 -24.60 56.81 39.62 -25.44 58.25 38.76 -24.25 58.74 3 0 5.86-999 ?-999 ?-999 ? N MLY B 115 mVAL.B 3 39.51 -25.30 55.82 38.70 -25.85 56.01 40.01 -23.27 54.56 39.30 -22.59 55.31 39.83 -24.79 54.50 38.73 -25.23 53.49 3 0 6.83-999 ?-999 ?-999 ? N MLY B 115 mARG^B 4 40.98 -22.75 53.82 41.53 -23.41 53.30 40.70 -20.69 52.51 41.03 -21.16 51.44 41.18 -21.29 53.82 42.66 -20.91 54.03 2 0 8.20-999 ?-999 ?-999 ? N MLY B 115 mVAL^B 5 39.92 -19.64 52.60 39.73 -19.37 53.54 40.25 -17.69 51.14 40.59 -16.94 52.05 39.40 -18.95 51.43 37.88 -18.58 51.65 3 0 9.22-999 ?-999 ?-999 ? N MLY B 115 mILE^B 6 40.60 -17.48 49.88 40.28 -18.20 49.26 40.60 -15.62 48.33 40.08 -16.27 47.44 41.37 -16.32 49.44 42.75 -16.72 48.85 3 0 12.64-999 ?-999 ?-999 ? CH2 MLY B 115 mVAL^B 7 40.53 -14.29 48.40 40.88 -13.89 49.25 40.96 -12.45 46.92 41.96 -12.25 47.63 39.97 -13.52 47.29 38.60 -12.85 47.65 3 0 12.99-999 ?-999 ?-999 ? N MLY B 70 mASP^B 8 40.70 -11.74 45.83 39.98 -12.09 45.24 40.61 -9.34 46.00 39.44 -9.52 46.35 41.47 -10.53 45.60 42.01 -10.44 44.17 2 0 9.70-999 ?-999 ?-999 ? C2 PLM B 275 mSER.B 9 41.17 -8.14 45.97 42.09 -8.11 45.57 39.26 -6.59 45.61 38.38 -5.86 46.06 40.48 -6.98 46.48 41.45 -5.80 46.61 2 0 9.49-999 ?-999 ?-999 ? C2 PLM B 275 mSER~B 10 39.20 -7.05 44.37 40.01 -7.57 44.09 36.75 -7.46 44.00 35.67 -7.11 43.53 38.03 -6.80 43.51 38.30 -7.14 42.05 2 0 7.32-999 ?-999 ?-999 ? CG PLM B 275 mALA~B 11 36.84 -8.37 44.97 37.77 -8.65 45.21 34.87 -7.80 46.40 33.65 -7.93 46.67 35.62 -8.89 45.60 35.91 -10.14 46.47 2 0 7.15-999 ?-999 ?-999 ? CG PLM B 275 mCYH~B 12 35.60 -6.75 46.77 36.55 -6.81 46.48 34.53 -5.97 48.91 33.65 -5.27 49.43 35.04 -5.62 47.51 33.92 -4.89 46.74 2 0 6.95-999 ?-999 ?-999 ? CG PLM B 275 mLEU.B 13 35.06 -7.01 49.53 35.77 -7.49 49.02 35.01 -6.30 51.87 36.17 -5.84 51.83 34.60 -7.38 50.85 35.21 -8.70 51.29 3 0 10.03-999 ?-999 ?-999 ? CG PLM B 275 mPRO~B 14 34.06 -5.90 52.75 33.14 -6.21 52.54 35.44 -5.75 54.73 35.41 -6.99 54.92 34.36 -5.07 53.91 33.04 -5.05 54.70 3 0 12.54-999 ?-999 ?-999 ? CG PLM B 275 mTHR~B 15 36.40 -4.94 55.21 36.27 -3.98 54.98 37.07 -6.26 57.19 37.62 -7.33 57.47 37.54 -5.44 56.00 38.44 -4.25 56.46 2 0 13.20-999 ?-999 ?-999 ? CH1 MLY B 115 mHIS~B 16 36.03 -5.76 57.88 35.64 -4.92 57.51 34.84 -7.78 58.71 34.90 -8.72 59.49 35.52 -6.43 59.06 34.58 -5.49 59.88 3 0 11.22-999 ?-999 ?-999 ? CH1 MLY B 115 mVAL~B 17 34.20 -7.87 57.55 34.14 -7.02 57.03 34.77 -10.16 56.82 34.82 -11.24 57.41 33.65 -9.14 57.10 32.78 -8.94 55.85 3 0 9.03-999 ?-999 ?-999 ? CH1 MLY B 115 mALA~B 18 35.68 -9.77 55.93 35.47 -8.90 55.48 37.53 -11.02 56.95 37.94 -12.18 57.04 36.86 -10.54 55.66 37.84 -9.72 54.80 2 0 8.73-999 ?-999 ?-999 ? CH1 MLY B 115 mGLU~B 19 37.62 -10.13 57.96 37.23 -9.23 57.78 37.46 -11.53 60.02 38.01 -12.50 60.47 38.27 -10.54 59.22 38.74 -9.36 60.09 2 0 7.95-999 ?-999 ?-999 ? CH2 MLY B 115 mASP~B 20 36.16 -11.30 60.20 35.82 -10.47 59.76 35.24 -13.61 60.35 35.08 -14.61 61.05 35.33 -12.25 60.98 33.92 -11.70 61.21 2 0 5.39-999 ?-999 ?-999 ? CH1 MLY B 115 mLEU~B 21 35.32 -13.68 59.02 35.42 -12.80 58.55 36.65 -15.53 58.05 36.78 -16.60 57.47 35.27 -14.98 58.36 34.37 -14.94 57.13 3 0 3.31-999 ?-999 ?-999 ? CH1 MLY B 115 mASP.B 22 37.68 -14.79 58.46 37.42 -13.97 58.96 39.31 -15.44 56.68 39.96 -16.40 56.30 39.06 -15.19 58.19 39.50 -16.41 59.04 2 0 4.71-999 ?-999 ?-999 ? CH2 MLY B 115 mILE.B 23 38.77 -14.54 55.85 38.18 -13.86 56.27 40.27 -13.76 54.15 40.37 -12.59 54.58 39.03 -14.58 54.44 37.83 -14.04 53.66 3 0 7.86-999 ?-999 ?-999 ? CH2 MLY B 115 mTHR^B 24 41.20 -14.35 53.43 41.02 -15.30 53.17 42.13 -12.81 51.80 41.56 -13.33 50.86 42.39 -13.62 53.06 43.56 -14.59 52.79 2 0 10.78-999 ?-999 ?-999 ? CH2 MLY B 115 mVAL^B 25 42.56 -11.55 51.78 43.05 -11.29 52.61 43.69 -10.25 50.08 44.52 -9.65 50.77 42.34 -10.65 50.65 41.61 -9.31 51.07 3 0 13.99-999 ?-999 ?-999 ? CH2 MLY B 115 mILE^B 26 43.92 -10.58 48.82 43.25 -11.17 48.38 44.82 -8.89 47.22 43.86 -8.94 46.47 45.13 -10.05 48.19 46.08 -11.16 47.67 3 0 11.96-999 ?-999 ?-999 ? C2 PLM B 275 mASN.B 27 45.59 -7.83 47.30 46.39 -7.96 47.89 45.74 -6.66 45.17 46.85 -7.10 44.90 45.27 -6.59 46.59 45.94 -5.40 47.29 2 0 9.62-999 ?-999 ?-999 ? C2 PLM B 275 mLEU.B 28 44.88 -6.23 44.25 43.95 -6.08 44.59 46.09 -4.72 42.80 46.15 -3.98 43.79 45.28 -6.02 42.86 44.05 -5.93 41.96 3 0 6.07-999 ?-999 ?-999 ? C2 PLM B 275 mHIS^B 29 46.74 -4.45 41.67 46.57 -5.09 40.92 47.00 -2.03 40.99 46.42 -2.09 39.93 47.62 -3.27 41.60 48.87 -3.61 40.82 3 0 6.85-999 ?-999 ?-999 ? C2 PLM B 275 mVAL^B 30 47.14 -0.90 41.68 47.52 -1.04 42.60 48.00 1.27 41.07 48.46 1.75 42.12 46.76 0.40 41.13 45.79 1.16 42.00 3 0 7.82-999 ?-999 ?-999 ? O2 PLM B 275 mMETB 31 48.52 1.50 39.85 47.96 1.11 39.12 49.68 3.59 38.90 48.57 4.05 38.59 49.79 2.24 39.64 50.79 1.36 38.88 2 0 9.68-999 ?-999 ?-999 ? O2 PLM B 275 mASN^B 32 50.84 4.20 38.62 51.65 3.77 39.01 51.43 5.26 36.39 52.40 4.58 36.14 50.88 5.41 37.80 51.51 6.58 38.56 2 0 12.23-999 ?-999 ?-999 ? O2 PLM B 275 mASN^B 33 50.75 5.92 35.47 50.01 6.48 35.85 51.25 7.32 33.58 50.35 7.95 33.01 51.03 5.87 34.06 49.80 5.25 33.38 2 0 11.18-999 ?-999 ?-999 ? CD MLY B 148 mGLY.B 34 52.45 7.86 33.84 53.14 7.20 34.13 51.70 10.12 34.56 51.76 10.07 35.78 52.68 9.31 33.71-999.99-999.99-999.99 1 0 12.52-999 ?-999 ?-999 ? CH2 MLY B 148 mGLU.B 35 50.79 10.84 33.93 50.87 10.87 32.93 48.53 10.66 34.99 47.67 11.03 35.79 49.76 11.52 34.70 49.35 12.86 34.07 2 0 10.12-999 ?-999 ?-999 ? CH2 MLY B 148 mGLU^B 36 48.44 9.50 34.36 49.23 9.23 33.81 47.42 7.43 35.26 48.45 6.80 35.20 47.23 8.72 34.51 46.56 8.48 33.16 2 0 7.40-999 ?-999 ?-999 ? CH2 MLY B 148 mARG^B 37 46.41 7.06 36.01 45.61 7.67 36.00 46.19 4.64 35.93 45.58 4.74 34.89 46.48 5.85 36.79 45.64 5.97 38.06 2 0 8.51-999 ?-999 ?-999 ? CH2 MLY B 148 mSER^B 38 46.72 3.51 36.33 47.31 3.55 37.13 46.35 1.15 36.56 46.62 1.31 37.76 46.41 2.30 35.60 47.45 2.04 34.52 2 0 7.27-999 ?-999 ?-999 ? O2 PLM B 275 mTHR^B 39 45.97 -0.02 36.05 45.75 -0.03 35.08 46.63 -2.37 36.31 46.97 -2.39 35.14 45.90 -1.17 36.92 44.44 -1.53 37.28 2 0 -4.04-999 ?-999 ?-999 ? O2 PLM B 275s mSER^B 40 46.84 -3.38 37.12 46.51 -3.22 38.05 46.95 -5.75 37.55 46.57 -5.55 38.73 47.48 -4.60 36.69 49.00 -4.40 36.79 2 0 -3.40-999 ?-999 ?-999 ? O2 PLM B 275s mGLY.B 41 46.87 -6.94 36.95 47.13 -6.91 35.98 47.59 -8.70 38.53 48.69 -8.14 38.58 46.46 -8.16 37.65-999.99-999.99-999.99 1 0 -3.60-999 ?-999 ?-999 ? O1 PLM B 275s mLEU.B 42 47.31 -9.78 39.25 46.38 -10.12 39.13 49.11 -11.40 39.34 48.56 -12.13 38.52 48.33 -10.38 40.13 47.68 -11.04 41.35 3 0 7.31-999 ?-999 ?-999 ? O1 PLM B 275 mSER~B 43 50.39 -11.44 39.58 50.70 -10.83 40.31 51.26 -13.71 39.50 50.85 -13.84 40.63 51.26 -12.33 38.83 52.65 -11.73 38.80 2 0 9.81-999 ?-999 ?-999 ? O1 PLM B 275 mSER~B 44 51.69 -14.74 38.79 52.01 -14.51 37.87 52.68 -16.24 40.50 52.45 -17.00 41.43 51.68 -16.09 39.32 51.99 -17.09 38.21 2 0 12.72-999 ?-999 ?-999 ? O1 PLM B 275 mLEU~B 45 53.75 -15.46 40.47 53.83 -14.96 39.60 54.03 -14.79 42.86 54.15 -15.40 43.93 54.69 -15.34 41.57 55.87 -14.48 41.08 3 0 15.06-999 ?-999 ?-999 ? O1 PLM B 275 mGLU~B 46 53.24 -13.71 42.76 53.15 -13.32 41.85 51.57 -14.18 44.48 51.40 -14.32 45.69 52.59 -13.18 43.94 51.86 -11.88 43.61 2 0 13.67-999 ?-999 ?-999 ? O1 PLM B 275 mLEU~B 47 50.87 -14.83 43.56 51.11 -14.62 42.62 50.46 -17.07 44.54 49.98 -17.57 45.55 49.83 -15.77 43.96 48.88 -16.06 42.79 3 0 13.64-999 ?-999 ?-999 ? O1 PLM B 275 mALA~B 48 51.53 -17.57 43.95 51.80 -17.12 43.10 52.66 -18.40 46.02 52.49 -19.26 46.90 52.23 -18.70 44.56 53.45 -19.13 43.74 2 0 17.10-999 ?-999 ?-999 ? O1 PLM B 275 mALA~B 49 53.22 -17.20 46.26 53.33 -16.63 45.46 52.39 -16.73 48.53 52.40 -17.17 49.66 53.61 -16.80 47.61 54.37 -15.41 47.61 2 0 18.43-999 ?-999 ?-999 ? O1 PLM B 275 mSER~B 50 51.31 -16.21 48.01 51.35 -16.01 47.03 49.45 -17.29 49.13 48.99 -17.52 50.26 50.18 -15.96 48.82 49.31 -14.93 48.09 2 0 17.18-999 ?-999 ?-999 ? C2 PLM B 275 mTYR~B 51 49.37 -18.18 48.15 49.72 -17.89 47.27 49.63 -20.34 49.37 49.07 -20.99 50.25 48.79 -19.50 48.40 48.57 -20.28 47.10 3 0 17.52-999 ?-999 ?-999 ? CH2 MLY B 115 mALA~B 52 50.95 -20.34 49.19 51.26 -19.81 48.40 51.68 -20.56 51.52 51.67 -21.35 52.45 51.84 -21.05 50.08 53.24 -20.87 49.67 2 0 18.89-999 ?-999 ?-999 ? CH2 MLY B 115 mARG~B 53 51.55 -19.26 51.71 51.57 -18.70 50.88 50.13 -19.31 53.72 50.19 -19.74 54.87 51.40 -18.75 53.05 51.42 -17.23 53.01 2 0 16.70-999 ?-999 ?-999 ? CH2 MLY B 115 mGLN~B 54 49.00 -19.33 53.01 49.07 -18.91 52.10 47.80 -21.44 53.68 47.17 -22.01 54.58 47.76 -19.92 53.55 46.55 -19.54 52.72 2 0 13.44-999 ?-999 ?-999 ? CH2 MLY B 115 mLEU~B 55 48.51 -22.12 52.78 48.89 -21.58 52.03 49.39 -23.85 54.25 48.97 -24.72 55.02 48.67 -23.55 52.94 49.41 -24.16 51.74 3 0 15.22-999 ?-999 ?-999 ? N MLY B 115 mGLU~B 56 50.45 -23.09 54.53 50.67 -22.42 53.82 50.37 -22.84 56.97 50.38 -23.52 57.98 51.21 -23.24 55.75 52.51 -22.43 55.69 2 0 16.22-999 ?-999 ?-999 ? CH2 MLY B 115 mARG~B 57 49.67 -21.72 56.88 49.79 -21.23 56.02 47.71 -22.33 58.31 47.48 -22.61 59.47 48.79 -21.27 57.97 48.11 -19.94 57.59 2 0 12.81-999 ?-999 ?-999 ? CH2 MLY B 115 mGLY~B 58 47.08 -22.93 57.31 47.41 -22.71 56.39 46.39 -25.30 57.67 45.54 -26.17 57.49 46.00 -23.85 57.58-999.99-999.99-999.99 1 0 11.41-999 ?-999 ?-999 ? CH2 MLY B 115 mGLY.B 59 47.66 -25.58 57.93 48.23 -24.78 58.13 47.94 -27.76 56.64 47.76 -28.97 56.69 48.17 -26.96 57.93-999.99-999.99-999.99 1 0 14.40-999 ?-999 ?-999 ? N MLY B 115 mASP.B 60 47.94 -27.09 55.49 48.08 -26.10 55.59 46.42 -28.57 54.14 46.39 -29.69 53.67 47.75 -27.77 54.21 48.94 -28.70 53.90 2 0 14.78-999 ?-999 ?-999 ? N MLY B 115 mASP.B 61 45.33 -28.00 54.62 45.48 -27.14 55.12 43.25 -27.95 53.28 42.03 -28.05 53.17 44.03 -28.64 54.41 43.28 -28.69 55.72 2 0 11.85-999 ?-999 ?-999 ? N MLY B 115 mGLY.B 62 43.97 -27.24 52.43 44.92 -27.07 52.70 43.04 -25.29 51.22 42.63 -24.73 52.24 43.40 -26.76 51.21-999.99-999.99-999.99 1 0 12.01-999 ?-999 ?-999 ? N MLY B 115 mVAL^B 63 43.17 -24.71 50.05 43.48 -25.33 49.33 41.88 -23.21 48.70 42.05 -23.87 47.64 42.90 -23.32 49.82 44.19 -22.57 49.42 3 0 11.91-999 ?-999 ?-999 ? N MLY B 115 mLEU^B 64 40.83 -22.42 48.94 40.73 -22.14 49.90 40.26 -20.58 47.39 40.23 -19.62 48.17 39.92 -22.00 47.88 38.46 -22.07 48.37 3 0 11.66-999 ?-999 ?-999 ? N MLY B 115 mALA^B 65 40.55 -20.43 46.11 40.52 -21.28 45.58 39.77 -18.65 44.64 39.41 -19.36 43.68 40.89 -19.11 45.57 42.20 -19.17 44.81 2 0 12.47-999 ?-999 ?-999 ? N MLY B 70 mLEU^B 66 39.18 -17.50 44.96 39.51 -17.12 45.82 38.58 -15.52 43.55 38.66 -14.52 44.28 38.14 -16.87 44.10 36.88 -16.63 44.92 3 0 10.09-999 ?-999 ?-999 ? N MLY B 70 mHIS.B 67 38.91 -15.46 42.28 38.75 -16.30 41.76 38.53 -13.58 40.70 37.62 -14.23 40.16 39.45 -14.23 41.72 40.79 -14.53 41.03 3 0 7.38-999 ?-999 ?-999 ? N MLY B 70 mILE.B 68 38.81 -12.31 40.39 39.51 -11.88 40.96 38.18 -12.47 38.00 39.15 -13.19 37.72 38.15 -11.63 39.29 38.77 -10.27 39.05 3 0 5.49-999 ?-999 ?-999 ? N MLY B 70 mSER.B 69 37.10 -12.41 37.25 36.36 -11.89 37.68 38.21 -12.97 35.06 38.86 -11.91 34.90 36.97 -13.02 35.95 35.81 -12.34 35.18 2 0 2.40-999 ?-999 ?-999 ? N MLY B 70 mGLU.B 71 38.14 -12.87 31.97 38.30 -13.47 32.76 38.32 -10.57 31.10 38.47 -9.77 30.18 37.92 -12.00 30.81 36.45 -11.97 30.39 2 0 2.43-999 ?-999 ?-999 ? C MLY B 70 mLEU.B 72 38.47 -10.25 32.39 38.46 -11.03 33.01 40.09 -8.61 33.25 40.51 -7.44 33.30 38.65 -8.89 32.84 37.67 -8.55 33.99 3 0 -4.57-999 ?-999 ?-999 ? C MLY B 70s mSER.B 73 40.86 -9.68 33.49 40.47 -10.54 33.17 42.96 -10.83 33.92 42.37 -11.93 33.81 42.15 -9.58 34.15 41.92 -9.43 35.67 2 0 -3.56-999 ?-999 ?-999 ? O1 PLM B 275s mSER~B 74 44.29 -10.70 33.88 44.61 -9.76 33.98 45.34 -12.67 35.00 46.05 -13.68 35.04 45.18 -11.87 33.71 46.55 -11.41 33.20 2 0 5.46-999 ?-999 ?-999 ? O MLY B 70 mTHR~B 75 44.67 -12.22 36.06 44.11 -11.42 35.85 44.42 -14.33 37.45 45.21 -15.16 37.98 44.76 -12.84 37.39 43.88 -12.04 38.41 2 0 6.37-999 ?-999 ?-999 ? O1 PLM B 275 mTRP~B 76 43.27 -14.68 36.91 42.70 -13.94 36.56 43.98 -16.93 36.15 44.33 -18.01 36.61 42.91 -16.11 36.86 41.58 -16.31 36.14 3 0 5.12-999 ?-999 ?-999 ? CB MLY B 70 mSER~B 77 44.51 -16.47 35.03 44.21 -15.56 34.72 46.72 -17.57 35.24 47.26 -18.68 35.26 45.47 -17.34 34.36 45.84 -16.86 32.97 2 0 6.21-999 ?-999 ?-999 ? CB MLY B 70 mALA~B 78 47.13 -16.52 35.96 46.61 -15.69 35.78 47.91 -17.48 38.14 48.77 -18.22 38.63 48.24 -16.56 36.92 48.61 -15.12 37.36 2 0 9.51-999 ?-999 ?-999 ? CB MLY B 70 mALA~B 79 46.67 -17.44 38.60 46.09 -16.76 38.15 46.30 -19.79 39.31 46.82 -20.59 40.09 46.19 -18.31 39.68 44.79 -17.98 40.06 2 0 9.76-999 ?-999 ?-999 ? CB MLY B 70 mVAL~B 80 45.87 -20.14 38.10 45.48 -19.38 37.56 47.44 -21.88 37.59 47.81 -22.96 38.08 45.97 -21.50 37.61 45.32 -21.66 36.17 3 0 9.77-999 ?-999 ?-999 ? CB MLY B 70 mTHR~B 81 48.29 -21.00 37.05 47.88 -20.18 36.66 50.25 -21.50 38.47 50.93 -22.48 38.74 49.72 -21.28 37.04 50.51 -20.16 36.35 2 0 12.22-999 ?-999 ?-999 ? CB MLY B 70 mALA~B 82 49.89 -20.61 39.38 49.29 -19.89 39.04 49.87 -22.01 41.45 50.65 -22.72 42.16 50.36 -20.72 40.79 49.97 -19.47 41.63 2 0 14.20-999 ?-999 ?-999 ? CB MLY B 70 mALA~B 83 48.60 -22.33 41.23 48.11 -21.72 40.62 48.77 -24.83 41.49 48.91 -25.73 42.32 48.02 -23.51 41.88 46.52 -23.62 41.61 2 0 14.53-999 ?-999 ?-999 ? CB MLY B 70 mALA~B 84 49.26 -24.91 40.25 49.08 -24.09 39.71 51.36 -26.25 40.37 52.08 -27.21 40.08 49.98 -26.07 39.72 50.14 -25.93 38.15 2 0 15.85-999 ?-999 ?-999 ? CH1 MLY B 70 mVAL.B 85 51.76 -25.29 41.19 51.14 -24.52 41.28 52.90 -26.31 43.11 53.86 -26.79 43.65 53.04 -25.42 41.89 53.60 -24.02 42.24 3 0 18.81-999 ?-999 ?-999 ? CB MLY B 70 mPHE.B 86 51.68 -26.55 43.52 50.95 -26.17 42.94 50.86 -28.67 44.32 50.49 -28.88 43.19 51.45 -27.33 44.71 50.50 -26.58 45.64 3 0 20.32-999 ?-999 ?-999 ? CB MLY B 70 mASP.B 87 50.78 -29.59 45.26 51.25 -29.34 46.11 48.65 -30.59 44.60 48.03 -29.62 45.03 50.05 -30.85 45.03 49.99 -31.67 46.30 2 0 21.30-999 ?-999 ?-999 ? CH1 MLY B 70 mASP.B 88 48.17 -31.49 43.75 48.79 -32.27 43.64 45.71 -30.98 43.90 44.97 -30.07 43.52 46.90 -31.39 43.06 46.62 -32.69 42.34 2 0 18.66-999 ?-999 ?-999 ? CH1 MLY B 70 mASP.B 89 45.53 -31.60 45.06 46.20 -32.30 45.28 44.49 -29.90 46.66 43.53 -29.48 47.29 44.37 -31.20 45.88 44.00 -32.34 46.85 2 0 17.87-999 ?-999 ?-999 ? N MLY B 115 mSER.B 90 45.66 -29.27 46.64 46.29 -29.55 45.91 45.22 -26.94 47.42 44.65 -26.38 48.36 45.95 -28.25 47.67 47.44 -27.96 47.77 2 0 16.50-999 ?-999 ?-999 ? N MLY B 115 mVAL^B 91 45.30 -26.45 46.19 45.82 -27.02 45.54 43.65 -25.47 44.74 43.97 -26.09 43.72 44.69 -25.20 45.82 45.73 -24.17 45.28 3 0 16.22-999 ?-999 ?-999 ? N MLY B 115 mARG^B 92 42.42 -25.00 44.99 42.32 -24.62 45.91 41.01 -23.62 43.58 40.68 -22.76 44.42 41.33 -25.03 44.03 40.09 -25.60 44.67 2 0 14.38-999 ?-999 ?-999 ? CD MLY B 70 mVAL^B 93 41.10 -23.38 42.26 41.35 -24.18 41.72 39.49 -22.01 41.02 39.25 -22.73 40.04 40.86 -22.05 41.70 41.93 -21.66 40.64 3 0 10.88-999 ?-999 ?-999 ? CB MLY B 70 mVAL^B 94 38.60 -21.18 41.53 38.93 -20.65 42.32 37.34 -20.20 39.74 37.94 -19.13 39.79 37.26 -21.07 40.97 36.27 -20.43 41.97 3 0 9.63-999 ?-999 ?-999 ? N MLY B 70 mASP.B 95 36.74 -20.65 38.65 36.39 -21.58 38.72 35.33 -19.03 37.58 34.27 -19.54 37.19 36.63 -19.81 37.45 36.59 -20.71 36.20 2 0 6.10-999 ?-999 ?-999 ? CD MLY B 70 mTHR.B 96 35.40 -17.83 38.13 36.32 -17.46 38.17 33.33 -16.52 37.57 32.13 -16.39 37.77 34.21 -17.13 38.63 34.61 -15.96 39.56 2 0 6.70-999 ?-999 ?-999 ? N MLY B 70 mSER.B 97 33.95 -16.16 36.44 34.83 -16.62 36.32 32.55 -14.09 36.12 31.43 -13.79 35.71 33.41 -15.20 35.47 32.71 -15.91 34.31 2 0 5.26-999 ?-999 ?-999 ? N MLY B 70 mSER.B 98 33.09 -13.49 37.17 33.99 -13.82 37.46 33.41 -11.52 38.47 34.60 -11.69 38.23 32.38 -12.45 37.84 31.42 -13.04 38.84 2 0 7.16-999 ?-999 ?-999 ? N MLY B 70 mLEU.B 99 32.96 -10.52 39.22 31.97 -10.46 39.24 33.00 -8.98 41.04 31.77 -8.97 40.93 33.84 -9.62 39.95 34.41 -8.51 39.04 3 0 -5.82-999 ?-999 ?-999 ? CG PLM B 275s mGLY~B 100 33.64 -8.41 42.07 34.63 -8.53 42.11 32.18 -8.58 43.99 32.59 -9.76 44.21 32.90 -7.65 43.03-999.99-999.99-999.99 1 0 -3.58-999 ?-999 ?-999 ? CG PLM B 275s mMETB 101 31.14 -8.05 44.61 30.84 -7.17 44.24 29.72 -10.00 45.39 29.34 -10.73 46.31 30.49 -8.73 45.73 29.65 -7.78 46.60 2 0 5.65-999 ?-999 ?-999 ? CG PLM B 275 mALA~B 102 29.54 -10.32 44.10 29.74 -9.61 43.44 30.15 -12.71 44.14 29.88 -13.74 44.74 29.06 -11.69 43.79 28.63 -11.83 42.37 2 0 7.53-999 ?-999 ?-999 ? CG PLM B 275 mVAL~B 103 31.39 -12.39 43.81 31.46 -11.56 43.25 32.69 -13.10 45.76 32.93 -14.11 46.42 32.54 -13.19 44.23 33.81 -12.72 43.49 3 0 8.88-999 ?-999 ?-999 ? CG PLM B 275 mGLY~B 104 32.51 -11.89 46.32 32.32 -11.13 45.70 31.56 -12.57 48.45 31.86 -13.23 49.43 32.61 -11.73 47.76-999.99-999.99-999.99 1 0 9.28-999 ?-999 ?-999 ? CG PLM B 275 mALA~B 105 30.33 -12.57 47.94 30.20 -11.97 47.15 29.64 -14.92 48.42 29.44 -15.69 49.37 29.28 -13.42 48.52 27.96 -13.13 47.88 2 0 10.27-999 ?-999 ?-999 ? N MLY B 132 mALA~B 106 30.17 -15.33 47.27 30.25 -14.63 46.56 31.67 -17.09 48.15 31.61 -18.16 48.79 30.58 -16.72 47.11 31.09 -16.97 45.70 2 0 8.21-999 ?-999 ?-999 ? N MLY B 132 mALA~B 107 32.61 -16.18 48.35 32.54 -15.37 47.77 33.09 -16.47 50.78 33.51 -17.31 51.57 33.65 -16.38 49.36 34.69 -15.31 49.25 2 0 10.91-999 ?-999 ?-999 ? N MLY B 115 mMETB 108 32.11 -15.63 51.09 31.84 -14.99 50.37 30.84 -17.03 52.61 31.06 -17.66 53.66 31.50 -15.66 52.38 30.48 -14.52 52.51 2 0 8.68-999 ?-999 ?-999 ? CH1 MLY B 115 mALA~B 109 30.06 -17.50 51.62 30.00 -16.92 50.81 30.37 -19.92 51.98 30.18 -20.78 52.86 29.37 -18.79 51.76 28.44 -19.10 50.56 2 0 9.04-999 ?-999 ?-999 ? N MLY B 115 mALA~B 110 31.44 -19.90 51.20 31.51 -19.14 50.56 33.18 -20.88 52.66 33.42 -21.93 53.25 32.44 -20.94 51.31 33.39 -20.86 50.16 2 0 7.32-999 ?-999 ?-999 ? N MLY B 115 mALA~B 111 33.52 -19.66 53.13 33.28 -18.91 52.51 33.34 -19.91 55.63 33.87 -20.46 56.62 34.19 -19.46 54.44 34.66 -18.00 54.65 2 0 4.99-999 ?-999 ?-999 ? N MLY B 115 mARG~B 112 32.04 -19.67 55.55 31.75 -19.13 54.76 31.09 -21.68 56.63 31.10 -22.25 57.72 31.13 -20.16 56.57 29.72 -19.61 56.38 2 0 4.43-999 ?-999 ?-999 ? CB MLY B 115 mMETB 113 31.08 -22.35 55.48 31.05 -21.78 54.66 32.46 -24.31 55.96 32.58 -25.29 56.71 31.11 -23.82 55.49 30.82 -24.38 54.09 2 0 4.30-999 ?-999 ?-999 ? N MLY B 115 mALA~B 114 33.49 -23.63 55.51 33.28 -22.91 54.86 34.90 -23.91 57.51 35.43 -24.81 58.14 34.82 -23.98 55.97 35.88 -23.11 55.32 2 0 2.46-999 ?-999 ?-999 ? N MLY B 115 mASP~B 116 32.72 -24.49 59.52 33.16 -23.67 59.17 32.74 -27.04 59.69 32.19 -28.10 59.98 32.06 -25.72 60.02 30.61 -25.79 59.58 2 0 2.45-999 ?-999 ?-999 ? C MLY B 115 mGLY.B 117 33.92 -26.98 59.09 34.23 -26.06 58.84 34.32 -28.89 57.53 34.65 -30.06 57.35 34.68 -28.18 58.82-999.99-999.99-999.99 1 0 4.60-999 ?-999 ?-999 ? C MLY B 115 mALA.B 118 33.63 -28.19 56.62 33.34 -27.28 56.93 34.64 -28.97 54.52 35.67 -28.30 54.74 33.34 -28.71 55.30 32.48 -27.72 54.54 2 0 6.58-999 ?-999 ?-999 ? N MLY B 115 mSER~B 119 34.58 -29.93 53.59 33.70 -30.42 53.55 35.95 -29.12 51.70 35.04 -28.29 51.43 35.71 -30.23 52.73 35.49 -31.56 52.00 2 0 9.24-999 ?-999 ?-999 ? N MLY B 115 mLEU~B 120 37.16 -29.12 51.12 37.80 -29.76 51.53 36.44 -28.30 48.87 35.95 -27.28 48.43 37.49 -28.24 49.99 38.85 -28.61 49.42 3 0 10.23-999 ?-999 ?-999 ? N MLY B 115 mGLN~B 121 36.09 -29.52 48.45 36.64 -30.24 48.87 33.72 -29.16 47.86 33.08 -28.54 46.99 35.05 -29.81 47.50 34.87 -31.34 47.38 2 0 12.71-999 ?-999 ?-999 ? N MLY B 115 mGLU~B 122 33.28 -29.30 49.10 33.86 -29.86 49.69 32.10 -27.13 49.48 31.16 -26.48 49.04 32.01 -28.66 49.53 31.58 -29.14 50.94 2 0 10.63-999 ?-999 ?-999 ? N MLY B 115 mCYH~B 123 33.23 -26.57 49.90 33.90 -27.22 50.25 33.51 -24.60 48.37 32.90 -23.60 48.00 33.42 -25.09 49.83 34.68 -24.66 50.58 2 0 8.63-999 ?-999 ?-999 ? N MLY B 115 mTYR~B 124 34.25 -25.33 47.55 34.80 -26.04 47.99 32.79 -25.04 45.56 32.43 -24.09 44.85 34.23 -25.09 46.14 35.03 -26.18 45.44 3 0 10.93-999 ?-999 ?-999 ? CD MLY B 132 mASP~B 125 32.00 -26.08 45.83 32.40 -26.74 46.47 29.68 -25.15 45.68 28.84 -24.75 44.90 30.65 -26.20 45.23 30.07 -27.63 45.40 2 0 8.48-999 ?-999 ?-999 ? CD MLY B 132 mILE~B 126 29.78 -24.71 46.93 30.50 -25.16 47.47 29.31 -22.30 46.81 28.46 -21.46 46.53 28.90 -23.63 47.44 28.86 -23.59 49.00 3 0 8.82-999 ?-999 ?-999 ? N MLY B 132 mALA~B 127 30.62 -22.11 46.59 31.21 -22.85 46.93 30.53 -20.86 44.49 29.95 -19.83 44.09 31.11 -20.92 45.91 32.62 -20.90 45.87 2 0 7.48-999 ?-999 ?-999 ? N MLY B 132 mVAL~B 128 30.63 -21.98 43.75 31.03 -22.77 44.21 28.66 -21.86 42.35 28.12 -21.11 41.54 30.17 -22.01 42.39 30.64 -23.27 41.66 3 0 5.19-999 ?-999 ?-999 ? N MLY B 132 mASP~B 129 27.95 -22.52 43.26 28.49 -23.09 43.89 26.07 -20.97 43.51 25.15 -20.48 42.84 26.52 -22.41 43.27 25.90 -23.32 44.31 2 0 4.44-999 ?-999 ?-999 ? CB MLY B 132 mTHR~B 130 26.72 -20.28 44.45 27.43 -20.82 44.92 26.64 -17.99 43.51 25.82 -17.11 43.22 26.43 -18.88 44.75 27.33 -18.38 45.92 2 0 4.41-999 ?-999 ?-999 ? N MLY B 132 mLEU~B 131 27.73 -18.25 42.78 28.32 -18.98 43.12 26.93 -17.71 40.50 26.48 -16.77 39.85 27.99 -17.48 41.58 29.40 -17.72 41.05 3 0 2.44-999 ?-999 ?-999 ? N MLY B 132 mARG~B 133 23.94 -18.22 40.89 24.79 -18.66 40.62 22.83 -16.05 41.34 21.94 -15.38 41.89 22.69 -17.58 41.28 22.19 -18.17 42.61 2 0 2.42-999 ?-999 ?-999 ? C MLY B 132 mSER^B 134 23.91 -15.49 40.77 24.46 -16.10 40.20 24.04 -13.24 39.74 23.97 -13.75 38.62 24.20 -14.09 40.99 25.61 -13.91 41.60 2 0 4.68-999 ?-999 ?-999 ? C MLY B 132 mGLU^B 135 23.96 -11.92 39.94 23.91 -11.66 40.90 24.78 -9.79 39.24 24.86 -9.46 40.44 23.94 -10.97 38.83 22.52 -10.51 38.48 2 0 7.35-999 ?-999 ?-999 ? O MLY B 132 mTHR^B 136 25.42 -9.16 38.25 25.32 -9.59 37.35 25.83 -6.86 37.51 25.96 -7.05 36.31 26.18 -7.95 38.50 27.70 -8.24 38.49 2 0 6.76-999 ?-999 ?-999 ? CF PLM B 275 mTRP^B 137 25.38 -5.74 38.05 25.26 -5.78 39.04 25.86 -3.39 37.84 26.11 -3.32 39.07 25.10 -4.56 37.28 23.63 -4.20 37.40 3 0 7.09-999 ?-999 ?-999 ? CF PLM B 275 mILE^B 138 26.20 -2.46 36.95 25.93 -2.65 36.01 26.31 -0.06 36.66 26.27 -0.01 35.41 26.92 -1.26 37.36 28.41 -1.24 36.90 3 0 -6.19-999 ?-999 ?-999 ? CF PLM B 275s mTYR^B 139 25.86 0.90 37.47 25.77 0.63 38.43 26.77 3.06 36.79 27.59 3.17 37.69 25.51 2.21 36.99 24.62 2.90 38.02 3 0 8.60-999 ?-999 ?-999 ? CC PLM B 275 mLEU.B 140 26.90 3.71 35.64 26.16 3.55 34.98 27.60 6.00 35.25 26.76 6.25 34.42 28.06 4.59 35.42 28.88 4.18 34.19 3 0 8.51-999 ?-999 ?-999 ? CC PLM B 275 mHIS.B 141 28.17 6.92 36.02 28.82 6.54 36.67 28.38 8.96 34.64 27.80 9.90 34.11 27.85 8.35 35.93 28.43 9.09 37.16 3 0 5.73-999 ?-999 ?-999 ? CH1 MLY A 70 mARG.B 142 29.50 8.44 34.17 29.84 7.71 34.76 30.83 7.64 32.35 31.06 6.64 33.05 30.17 8.88 32.94 31.25 9.97 33.19 2 0 8.32-999 ?-999 ?-999 ? CH1 MLY A 70 mILE~B 143 31.17 7.70 31.08 31.11 8.61 30.67 33.10 6.55 30.08 33.67 5.58 29.62 31.60 6.50 30.35 30.79 6.37 29.01 3 0 7.49-999 ?-999 ?-999 ? N MLY B 148 mASP~B 144 33.71 7.70 30.36 33.13 8.36 30.84 36.06 6.85 30.49 36.84 6.32 29.70 35.11 7.94 29.99 35.62 9.29 30.51 2 0 4.80-999 ?-999 ?-999 ? CE MLY B 148 mGLU~B 145 36.01 6.52 31.79 35.29 6.93 32.35 36.77 4.15 31.85 37.73 3.45 31.51 37.01 5.58 32.27 37.49 5.76 33.73 2 0 4.51-999 ?-999 ?-999 ? CE MLY B 148 mILE~B 146 35.51 3.71 31.78 34.79 4.34 32.09 35.70 2.21 29.80 36.19 1.15 29.39 35.30 2.36 31.28 33.90 1.80 31.58 3 0 -4.46-999 ?-999 ?-999 ? N MLY B 148s mTRP~B 147 35.53 3.29 29.03 35.10 4.07 29.48 37.46 3.02 27.53 37.88 2.10 26.84 35.95 3.28 27.64 35.54 4.56 26.93 3 0 2.44-999 ?-999 ?-999 ? N MLY B 148 mSER~B 149 39.38 1.64 29.52 39.09 2.45 29.01 40.08 -0.74 29.37 40.74 -1.65 29.81 39.80 0.47 30.26 38.72 0.07 31.27 2 0 2.42-999 ?-999 ?-999 ? C MLY B 148 mGLY.B 150 39.56 -0.75 28.15 39.07 0.09 27.91 38.75 -3.03 27.58 38.75 -4.05 26.90 39.70 -1.89 27.25-999.99-999.99-999.99 1 0 4.60-999 ?-999 ?-999 ? O MLY B 148 mARG.B 151 37.93 -2.89 28.62 38.02 -2.02 29.11 35.63 -3.88 28.31 34.78 -4.70 28.60 36.99 -3.95 28.99 36.81 -4.03 30.50 2 0 -5.92-999 ?-999 ?-999 ? C7 PLM B 275s mILE.B 152 35.42 -2.89 27.45 36.12 -2.17 27.42 34.60 -2.84 25.17 35.52 -2.10 24.80 34.21 -2.90 26.64 33.20 -1.73 26.95 3 0 7.98-999 ?-999 ?-999 ? N MLY B 148 mSER~B 153 33.89 -3.62 24.35 33.33 -4.31 24.81 33.62 -1.98 22.45 32.85 -1.25 23.10 33.97 -3.44 22.90 33.05 -4.44 22.18 2 0 9.97-999 ?-999 ?-999 ? N MLY B 148 mTHR~B 154 34.20 -1.58 21.34 34.90 -2.20 21.00 32.36 -0.35 20.24 31.72 0.70 20.08 33.84 -0.33 20.67 34.75 -0.17 19.44 2 0 9.70-999 ?-999 ?-999 ? N MLY B 148 mALA~B 155 31.84 -1.57 20.06 32.50 -2.30 20.24 29.56 -1.32 20.75 28.67 -0.50 20.50 30.47 -1.83 19.66 30.25 -3.34 19.42 2 0 11.18-999 ?-999 ?-999 ? CH2 MLY B 181 mTHR~B 156 29.83 -1.77 21.98 30.57 -2.44 22.01 29.39 0.15 23.48 28.60 0.80 24.18 29.09 -1.32 23.15 29.36 -2.21 24.40 2 0 8.79-999 ?-999 ?-999 ? CH2 MLY B 181 mALA~B 157 30.50 0.68 22.97 31.03 0.05 22.40 30.20 3.07 22.31 29.91 4.21 22.70 30.89 2.08 23.24 32.40 2.26 23.19 2 0 9.08-999 ?-999 ?-999 ? N MLY B 148 mMETB 158 29.94 2.63 21.07 30.34 1.73 20.87 27.74 3.62 20.70 27.26 4.76 20.80 29.14 3.41 20.12 29.10 2.72 18.74 2 0 10.69-999 ?-999 ?-999 ? CB MLY B 181 mVAL~B 159 27.13 2.51 21.13 27.68 1.69 20.97 25.63 3.48 22.93 24.60 4.16 23.01 25.80 2.48 21.77 25.39 1.03 22.23 3 0 6.98-999 ?-999 ?-999 ? CB MLY B 181 mSER~B 160 26.64 3.57 23.81 27.40 2.97 23.58 26.60 6.00 24.69 25.76 6.74 25.23 26.62 4.48 24.98 27.78 4.14 25.91 2 0 6.74-999 ?-999 ?-999 ? CB MLY B 181 mTHR~B 161 27.56 6.45 23.88 28.25 5.75 23.69 26.23 8.15 22.75 25.67 9.24 23.00 27.60 7.79 23.31 28.60 7.80 22.14 2 0 9.17-999 ?-999 ?-999 ? O MLY B 181 mALA~B 162 25.71 7.20 21.97 26.33 6.43 21.81 23.36 6.94 22.50 22.27 7.47 22.50 24.37 7.26 21.40 24.25 6.26 20.25 2 0 7.74-999 ?-999 ?-999 ? CB MLY B 181 mALA.B 164 22.72 6.50 25.87 22.37 7.03 25.09 24.47 6.34 27.68 25.40 5.60 28.06 23.22 5.74 27.01 23.49 4.29 26.59 2 0 3.48-999 ?-999 ?-999 ? O MLY B 181 mTHR.B 165 24.49 7.66 27.81 23.69 8.12 27.42 25.73 8.07 29.94 26.77 8.29 30.53 25.60 8.39 28.45 25.44 9.91 28.30 2 0 6.76-999 ?-999 ?-999 ? O MLY B 181 mARG.B 166 24.65 7.58 30.55 23.82 7.57 29.99 24.09 5.73 32.10 23.08 5.58 32.77 24.73 7.10 31.93 24.09 8.11 32.87 2 0 6.72-999 ?-999 ?-999 ? C MLY B 181 mPRO.B 167 24.71 4.71 31.50 25.63 4.92 31.16 24.11 2.58 32.63 24.90 2.86 33.54 24.09 3.39 31.35 25.02 2.70 30.37 3 0 5.21-999 ?-999 ?-999 ? C MLY B 181 mILE^B 168 23.23 1.58 32.68 22.42 1.71 32.10 24.21 -0.59 32.66 23.76 -0.94 31.57 23.44 0.42 33.51 22.11 -0.21 33.97 3 0 6.44-999 ?-999 ?-999 ? N MLY B 181 mMETB 169 25.38 -1.03 33.14 25.68 -0.53 33.95 25.83 -3.45 33.22 25.51 -3.51 34.42 26.14 -2.13 32.55 27.63 -1.91 32.71 2 0 8.43-999 ?-999 ?-999 ? N MLY B 181 mARG^B 170 25.97 -4.51 32.45 26.16 -4.32 31.49 27.06 -6.65 32.62 27.59 -6.58 31.51 25.85 -5.84 32.99 24.58 -6.54 32.51 2 0 9.45-999 ?-999 ?-999 ? CF PLM B 275 mPHE^B 171 27.53 -7.39 33.61 27.10 -7.25 34.50 27.96 -9.71 33.36 27.62 -10.24 34.42 28.58 -8.33 33.38 29.71 -8.22 34.40 3 0 8.66-999 ?-999 ?-999 ? CF PLM B 275 mASN^B 172 27.79 -10.25 32.16 28.15 -9.69 31.41 27.83 -12.35 30.83 28.18 -11.81 29.78 27.14 -11.54 31.95 25.65 -11.32 31.64 2 0 10.29-999 ?-999 ?-999 ? O MLY B 132 mGLY.B 173 28.03 -13.64 31.07 27.71 -13.94 31.96 30.09 -14.10 29.75 30.57 -14.37 28.63 28.67 -14.53 30.09-999.99-999.99-999.99 1 0 9.09-999 ?-999 ?-999 ? CH2 MLY B 70 mGLY.B 174 30.75 -13.43 30.70 30.23 -13.31 31.55 32.26 -11.64 29.69 33.32 -11.38 29.11 32.12 -12.92 30.51-999.99-999.99-999.99 1 0 7.24-999 ?-999 ?-999 ? CG MLY B 70 mARG^B 175 31.22 -10.83 29.65 30.49 -11.08 30.29 30.62 -8.46 29.48 29.66 -8.58 30.25 31.15 -9.68 28.75 30.18 -9.96 27.61 2 0 9.64-999 ?-999 ?-999 ? C MLY B 70 mMETB 176 31.19 -7.28 29.20 31.99 -7.32 28.60 29.72 -5.39 28.76 30.18 -4.71 27.84 30.64 -6.06 29.75 31.74 -5.10 30.21 2 0 7.70-999 ?-999 ?-999 ? C9 PLM B 275 mGLU^B 177 28.42 -5.58 28.98 28.23 -6.05 29.84 26.47 -4.12 28.73 26.38 -4.10 29.96 27.38 -5.15 28.06 26.53 -6.36 27.64 2 0 8.07-999 ?-999 ?-999 ? CH2 MLY B 181 mILE^B 178 25.80 -3.31 27.91 26.03 -3.44 26.95 23.47 -3.02 28.61 22.89 -3.62 27.71 24.81 -2.34 28.36 24.59 -1.23 27.28 3 0 5.61-999 ?-999 ?-999 ? CH2 MLY B 181 mALA^B 179 22.94 -2.91 29.82 23.51 -2.41 30.48 20.50 -2.45 30.04 19.32 -2.81 30.08 21.65 -3.49 30.13 21.68 -4.13 31.49 2 0 5.60-999 ?-999 ?-999 ? CH2 MLY B 181 mALA^B 180 20.84 -1.18 29.90 21.82 -1.03 29.76 20.47 1.14 29.35 21.44 1.67 29.89 19.86 -0.10 29.96 19.44 0.15 31.41 2 0 2.42-999 ?-999 ?-999 ? N MLY B 181 mTHR.B 182 20.22 4.23 29.35 20.59 3.48 28.81 20.62 6.55 30.13 21.79 6.45 29.78 19.68 5.31 30.12 19.41 4.75 31.52 2 0 2.44-999 ?-999 ?-999 ? C MLY B 181 mARG.B 183 20.10 7.71 30.51 19.16 7.65 30.83 20.91 9.77 31.75 21.69 10.73 31.86 20.90 8.94 30.46 20.42 9.84 29.32 2 0 5.09-999 ?-999 ?-999 ? O MLY B 181 mTHR~B 184 20.01 9.44 32.67 19.35 8.76 32.38 20.09 8.95 35.06 19.72 7.81 34.79 20.03 10.06 34.00 18.81 10.94 34.26 2 0 4.62-999 ?-999 ?-999 ? N MLY B 187 mGLN~B 185 20.56 9.31 36.25 20.80 10.27 36.31 19.31 7.87 37.65 19.08 6.69 37.90 20.70 8.37 37.35 21.26 9.10 38.58 2 0 4.49-999 ?-999 ?-999 ? N MLY B 187 mSER~B 186 18.39 8.81 37.63 18.73 9.71 37.35 16.38 7.48 37.10 15.71 6.57 37.59 17.02 8.56 37.98 16.28 9.85 37.81 2 0 2.43-999 ?-999 ?-999 ? N MLY B 187 mALA~B 188 18.18 5.38 35.18 17.62 6.20 35.13 18.59 3.33 36.45 18.50 2.09 36.35 19.00 4.18 35.26 20.44 4.52 35.37 2 0 2.41-999 ?-999 ?-999 ? C MLY B 187 mPHE~B 189 18.36 4.01 37.58 18.41 5.00 37.47 16.73 2.65 38.70 16.60 1.49 39.09 18.07 3.34 38.85 18.02 4.32 40.04 3 0 4.32-999 ?-999 ?-999 ? N MLY B 191 mALA~B 190 15.75 3.35 38.11 16.01 4.28 37.84 14.51 1.50 37.05 13.82 0.52 37.35 14.43 2.77 37.89 13.43 3.79 37.26 2 0 2.44-999 ?-999 ?-999 ? N MLY B 191 mLEU~B 192 17.21 -0.44 36.76 16.71 0.21 36.19 17.01 -2.12 38.54 17.00 -3.34 38.59 17.93 -1.38 37.59 19.02 -0.64 38.36 3 0 2.43-999 ?-999 ?-999 ? C MLY B 191 mVAL~B 193 16.22 -1.37 39.29 16.38 -0.39 39.18 14.30 -2.91 39.44 14.08 -4.01 39.91 15.20 -1.91 40.17 14.36 -0.74 40.77 3 0 4.19-999 ?-999 ?-999 ? O MLY B 191 mGLU~B 194 13.78 -2.50 38.29 14.06 -1.58 38.01 13.63 -4.67 37.22 13.08 -5.74 37.50 12.90 -3.34 37.51 12.49 -2.59 36.24 2 0 3.47-999 ?-999 ?-999 ? O MLY B 191 mLEU~B 195 14.87 -4.59 36.74 15.22 -3.66 36.62 15.76 -6.74 37.61 15.46 -7.94 37.50 15.65 -5.79 36.43 17.02 -5.42 35.89 3 0 3.86-999 ?-999 ?-999 ? O MLY B 191 mALA~B 196 16.14 -6.19 38.76 16.27 -5.20 38.72 15.07 -7.63 40.43 15.06 -8.77 40.91 16.37 -6.98 39.97 16.91 -6.13 41.04 2 0 6.43-999 ?-999 ?-999 ? O MLY B 191 mGLN~B 197 14.00 -6.87 40.28 14.18 -5.97 39.88 12.19 -8.47 39.79 11.63 -9.44 40.31 12.68 -7.32 40.68 11.70 -6.15 40.66 2 0 7.72-999 ?-999 ?-999 ? O MLY B 191 mILE~B 198 12.42 -8.38 38.49 12.83 -7.52 38.19 12.94 -10.73 37.91 12.43 -11.87 38.00 12.09 -9.50 37.61 12.20 -9.11 36.15 3 0 8.52-999 ?-999 ?-999 ? O MLY B 191 mARG~B 199 14.23 -10.51 38.11 14.51 -9.55 38.08 14.85 -12.31 39.68 15.00 -13.52 39.78 15.14 -11.61 38.35 16.58 -11.12 38.22 2 0 9.95-999 ?-999 ?-999 ? O MLY B 191 mALA~B 200 14.43 -11.56 40.69 14.37 -10.59 40.46 12.89 -13.05 41.92 12.76 -13.97 42.74 14.10 -12.13 41.99 13.85 -11.04 43.01 2 0 11.60-999 ?-999 ?-999 ? O MLY B 132 mASP~B 201 11.99 -12.80 40.96 12.18 -11.97 40.42 10.10 -13.97 42.03 9.82 -15.13 42.37 10.85 -13.69 40.72 11.34 -15.01 40.07 2 0 13.48-999 ?-999 ?-999 ? O MLY B 132 mGLY.B 202 9.80 -12.92 42.79 10.06 -12.04 42.41 9.92 -13.69 45.26 9.42 -13.74 46.37 9.12 -13.11 44.09-999.99-999.99-999.99 1 0 15.26-999 ?-999 ?-999 ? O MLY B 191 mGLU.B 203 11.16 -14.12 45.03 11.45 -14.02 44.08 12.95 -13.67 46.77 13.35 -12.68 46.13 12.01 -14.69 46.10 12.85 -15.84 45.55 2 0 14.01-999 ?-999 ?-999 ? O MLY B 132 mPRO.B 204 13.34 -13.92 48.05 12.89 -14.70 48.47 15.67 -12.99 47.98 16.08 -13.94 47.33 14.35 -13.07 48.74 14.56 -13.79 50.08 3 0 14.45-999 ?-999 ?-999 ? O MLY B 132 mVAL^B 205 16.31 -11.82 48.04 15.85 -11.13 48.60 18.56 -11.06 48.37 18.21 -10.29 49.25 17.56 -11.58 47.35 17.42 -10.47 46.28 3 0 12.33-999 ?-999 ?-999 ? C MLY B 132 mPHE^B 206 19.80 -11.50 48.23 19.91 -12.31 47.65 21.49 -9.77 47.97 21.84 -10.06 46.83 20.89 -10.84 48.90 21.99 -11.82 49.33 3 0 12.51-999 ?-999 ?-999 ? C MLY B 132 mILE^B 207 21.63 -8.56 48.48 21.36 -8.48 49.44 23.31 -6.71 48.32 23.22 -6.30 49.48 22.14 -7.45 47.66 21.00 -6.48 47.31 3 0 11.14-999 ?-999 ?-999 ? CG PLM B 275 mALA^B 208 24.40 -6.57 47.58 24.42 -7.12 46.74 25.62 -4.51 47.01 25.83 -4.72 45.78 25.48 -5.68 47.99 26.79 -6.43 48.16 2 0 8.51-999 ?-999 ?-999 ? CG PLM B 275 mILE^B 209 25.48 -3.29 47.55 25.31 -3.30 48.53 26.94 -1.42 47.00 27.27 -1.06 48.15 25.57 -2.06 46.76 24.46 -1.07 47.15 3 0 7.89-999 ?-999 ?-999 ? N MLY B 219 mGLY^B 210 27.72 -1.27 45.93 27.31 -1.60 45.07 28.98 0.74 45.49 28.14 1.08 44.65 29.04 -0.68 46.01-999.99-999.99-999.99 1 0 6.27-999 ?-999 ?-999 ? CG PLM B 275 mGLN^B 211 29.86 1.59 45.99 30.43 1.22 46.73 31.39 3.35 45.30 32.22 2.96 46.07 29.93 2.93 45.48 29.20 3.88 46.43 2 0 8.02-999 ?-999 ?-999 ? N MLY B 219 mASN^B 212 31.68 4.12 44.27 31.00 4.11 43.53 32.51 6.38 44.02 31.99 6.74 42.96 32.91 4.91 44.24 33.87 4.47 43.13 2 0 8.76-999 ?-999 ?-999 ? CC PLM B 275 mGLU.B 213 32.80 7.21 45.02 33.34 6.79 45.75 30.91 8.75 44.68 30.57 9.59 43.85 32.37 8.60 45.05 33.27 9.47 44.18 2 0 7.42-999 ?-999 ?-999 ? CH1 MLY A 70 mALA~B 214 30.08 7.94 45.32 30.53 7.35 45.99 27.86 7.45 46.31 26.87 6.70 46.22 28.64 7.91 45.05 28.32 6.98 43.83 2 0 6.39-999 ?-999 ?-999 ? CH1 MLY A 70 mARG~B 215 28.31 7.89 47.48 29.10 8.50 47.42 26.17 7.75 48.76 25.42 6.83 48.99 27.67 7.51 48.72 28.39 8.18 49.88 2 0 5.36-999 ?-999 ?-999 ? N MLY B 219 mGLU~B 216 25.70 8.95 48.44 26.38 9.62 48.12 23.46 8.59 47.45 22.33 8.13 47.69 24.28 9.20 48.58 23.98 10.68 48.78 2 0 4.31-999 ?-999 ?-999 ? N MLY B 219 mALA~B 217 24.01 8.54 46.24 24.87 9.05 46.14 23.17 6.29 45.59 22.09 5.74 45.38 23.37 7.77 45.17 24.15 7.89 43.86 2 0 4.37-999 ?-999 ?-999 ? N MLY B 219 mALA~B 218 24.20 5.67 46.17 25.02 6.23 46.25 23.01 4.14 47.71 22.29 3.16 47.69 24.09 4.27 46.65 25.47 3.73 47.20 2 0 2.45-999 ?-999 ?-999 ? N MLY B 219 mGLN~B 220 20.32 6.01 47.92 21.18 5.93 48.43 18.65 4.82 46.53 17.51 4.39 46.70 19.07 6.14 47.18 19.22 7.17 46.10 2 0 2.42-999 ?-999 ?-999 ? C MLY B 219 mLEU~B 221 19.57 4.18 45.81 20.46 4.65 45.76 18.95 1.84 46.20 17.99 1.10 45.98 19.33 2.92 45.17 20.52 2.49 44.31 3 0 4.46-999 ?-999 ?-999 ? O MLY B 219 mGLU~B 222 19.66 1.79 47.32 20.42 2.44 47.38 17.86 0.96 48.80 17.14 -0.05 48.92 19.32 0.83 48.36 20.21 0.98 49.56 2 0 3.80-999 ?-999 ?-999 ? O MLY B 219 mGLU~B 223 17.43 2.21 49.04 18.14 2.90 48.92 15.05 2.05 48.41 14.06 1.40 48.76 16.06 2.53 49.44 15.89 4.03 49.68 2 0 3.96-999 ?-999 ?-999 ? O MLY B 219 mLEU~B 224 15.31 2.37 47.14 16.12 2.94 47.03 14.36 0.39 46.02 13.26 -0.16 45.84 14.46 1.92 46.03 15.03 2.39 44.70 3 0 6.55-999 ?-999 ?-999 ? O MLY B 219 mLEU~B 225 15.49 -0.28 46.24 16.30 0.30 46.37 14.87 -2.39 47.51 14.27 -3.46 47.38 15.53 -1.73 46.27 16.96 -2.27 46.07 3 0 7.99-999 ?-999 ?-999 ? O MLY B 219 mARG~B 226 15.00 -1.79 48.69 15.58 -0.98 48.72 12.80 -2.33 49.56 12.09 -3.30 49.80 14.29 -2.35 49.85 14.53 -1.56 51.13 2 0 8.61-999 ?-999 ?-999 ? O MLY B 219 mASN~B 227 12.33 -1.22 49.01 13.01 -0.50 48.84 10.45 -2.05 47.59 9.35 -2.55 47.69 10.94 -1.09 48.67 10.61 0.36 48.31 2 0 10.24-999 ?-999 ?-999 ? O MLY B 219 mALA~B 228 11.25 -2.30 46.58 12.19 -1.97 46.66 10.92 -4.55 45.51 10.24 -5.28 44.79 10.73 -3.03 45.44 11.30 -2.48 44.15 2 0 10.71-999 ?-999 ?-999 ? O MLY B 191 mLEU~B 229 11.84 -5.02 46.35 12.23 -4.36 46.99 11.49 -7.21 47.37 11.01 -6.64 48.34 12.22 -6.42 46.31 13.74 -6.59 46.44 3 0 11.75-999 ?-999 ?-999 ? O MLY B 191 mPRO.B 230 11.39 -8.54 47.21 11.86 -8.93 46.41 11.11 -9.28 49.63 12.31 -9.15 49.89 10.60 -9.32 48.18 10.69 -10.74 47.63 3 0 15.11-999 ?-999 ?-999 ? O MLY B 191 mGLU.B 231 10.15 -9.36 50.55 9.23 -9.37 50.16 11.44 -10.48 52.26 11.43 -11.54 51.65 10.39 -9.44 51.99 9.11 -9.90 52.70 2 0 16.85-999 ?-999 ?-999 ? O MLY B 219 mGLY.B 232 12.33 -10.19 53.20 12.20 -9.30 53.63 14.65 -10.89 52.73 15.64 -11.59 52.90 13.40 -11.13 53.55-999.99-999.99-999.99 1 0 16.40-999 ?-999 ?-999 ? CH1 MLY B 219 mSER.B 233 14.62 -9.90 51.84 13.73 -9.46 51.73 16.78 -8.83 52.02 16.37 -8.10 52.91 15.81 -9.52 51.10 15.46 -8.64 49.91 2 0 14.33-999 ?-999 ?-999 ? CH1 MLY B 219 mSER^B 234 18.08 -9.06 51.82 18.29 -9.65 51.04 20.02 -7.48 51.96 20.22 -7.59 50.75 19.08 -8.47 52.70 19.84 -9.59 53.39 2 0 12.01-999 ?-999 ?-999 ? CH1 MLY B 219 mPHE^B 235 20.56 -6.52 52.68 20.39 -6.59 53.66 22.66 -5.20 52.80 22.73 -5.27 54.02 21.35 -5.46 52.08 20.51 -4.19 51.98 3 0 9.01-999 ?-999 ?-999 ? CH1 MLY B 219 mMETB 236 23.69 -4.91 52.02 23.48 -4.92 51.04 25.59 -3.44 51.72 25.35 -3.35 50.50 25.00 -4.61 52.53 25.87 -5.86 52.42 2 0 8.55-999 ?-999 ?-999 ? NZ MLY B 219 mSER^B 237 26.33 -2.55 52.38 26.33 -2.68 53.37 28.56 -1.81 51.54 29.19 -2.24 52.50 27.07 -1.48 51.67 26.99 -0.18 52.40 2 0 6.78-999 ?-999 ?-999 ? CE MLY B 219 mVAL^B 238 29.11 -1.58 50.36 28.49 -1.24 49.66 31.10 -0.66 49.37 30.38 0.10 48.76 30.53 -1.82 50.16 30.83 -3.15 49.42 3 0 8.91-999 ?-999 ?-999 ? CG PLM B 275 mASP^B 239 32.42 -0.55 49.42 32.86 -1.15 50.08 33.69 -0.38 47.40 34.23 -1.50 47.53 33.15 0.37 48.60 34.27 0.98 49.42 2 0 8.75-999 ?-999 ?-999 ? CG PLM B 275 mILE.B 240 33.52 0.22 46.21 32.97 1.05 46.20 35.65 -0.27 45.26 36.20 0.79 45.52 34.14 -0.34 45.05 33.65 0.37 43.78 3 0 5.59-999 ?-999 ?-999 ? CE PLM B 275 mASP~B 241 36.31 -1.42 45.21 35.70 -2.21 45.13 38.44 -0.45 44.41 38.04 -0.25 43.28 37.77 -1.55 45.26 38.14 -2.93 44.71 2 0 7.36-999 ?-999 ?-999 ? CE PLM B 275 mPRO~B 242 39.47 0.25 44.94 39.73 -0.01 45.88 40.68 0.90 42.83 40.71 1.72 41.92 40.15 1.32 44.19 41.31 1.74 45.11 3 0 9.36-999 ?-999 ?-999 ? C3 PLM B 275 mTHR~B 243 41.13 -0.34 42.70 41.17 -0.85 43.56 40.37 -0.90 40.42 40.57 -0.55 39.29 41.52 -0.89 41.41 42.05 -2.35 41.53 2 0 5.71-999 ?-999 ?-999 ? C3 PLM B 275 mLEU~B 244 39.18 -1.33 40.83 39.18 -1.67 41.77 37.61 0.18 39.64 37.17 0.49 38.54 38.00 -1.26 39.93 36.82 -2.04 40.53 3 0 4.53-999 ?-999 ?-999 ? CB PLM B 275 mALA~B 245 37.81 1.07 40.62 38.31 0.68 41.40 38.13 3.24 39.53 37.62 4.17 38.89 37.34 2.46 40.56 37.43 3.13 41.94 2 0 6.04-999 ?-999 ?-999 ? CB PLM B 275 mVAL~B 246 39.38 2.85 39.33 39.74 2.17 39.97 39.33 3.31 36.91 39.37 4.23 36.08 40.13 3.44 38.23 41.52 2.80 38.07 3 0 7.72-999 ?-999 ?-999 ? C8 PLM B 275 mHIS~B 247 38.66 2.16 36.73 38.67 1.53 37.50 36.46 2.21 35.49 35.86 2.32 34.43 37.96 1.88 35.48 38.22 0.44 35.03 3 0 -4.96-999 ?-999 ?-999 ? C8 PLM B 275s mSER~B 248 35.84 2.34 36.67 36.39 2.12 37.48 34.35 4.28 36.58 33.40 4.80 36.00 34.45 2.77 36.71 33.75 2.30 37.99 2 0 4.52-999 ?-999 ?-999 ? CB PLM B 275 mGLY~B 249 35.35 4.98 37.12 36.16 4.45 37.39 34.37 6.73 38.50 33.80 5.84 39.11 35.21 6.43 37.27-999.99-999.99-999.99 1 0 7.81-999 ?-999 ?-999 ? CH2 MLY B 148 mPRO.B 250 34.31 8.01 38.89 34.82 8.63 38.30 32.04 8.50 39.81 31.64 8.72 38.68 33.54 8.42 40.09 34.08 9.83 40.36 3 0 6.73-999 ?-999 ?-999 ? CH1 MLY A 70 mGLY.B 251 31.22 8.39 40.85 31.68 8.25 41.73 29.16 7.10 40.35 27.93 6.97 40.19 29.77 8.47 40.69-999.99-999.99-999.99 1 0 4.10-999 ?-999 ?-999 ? CH1 MLY A 70 mALA^B 252 30.01 6.08 40.24 30.97 6.33 40.39 28.93 4.02 41.12 29.42 4.11 42.27 29.58 4.73 39.92 30.77 3.90 39.36 2 0 7.41-999 ?-999 ?-999 ? CC PLM B 275 mVAL^B 253 27.85 3.30 40.85 27.53 3.36 39.90 27.03 1.08 41.26 26.57 0.94 40.14 27.20 2.50 41.84 25.80 3.07 42.19 3 0 7.68-999 ?-999 ?-999 ? CE PLM B 275 mSER^B 254 27.40 0.04 42.00 27.77 0.28 42.90 26.24 -2.08 42.35 26.05 -1.79 43.51 27.26 -1.32 41.52 28.61 -2.05 41.58 2 0 -5.18-999 ?-999 ?-999 ? CF PLM B 275s mVAL^B 255 25.58 -3.05 41.74 25.76 -3.13 40.76 25.11 -5.35 42.25 25.13 -5.86 41.11 24.66 -3.91 42.46 23.22 -3.78 41.94 3 0 6.64-999 ?-999 ?-999 ? CG PLM B 275 mSER^B 256 25.52 -6.00 43.35 25.58 -5.44 44.17 24.67 -8.14 43.97 24.31 -7.88 45.14 25.83 -7.41 43.31 27.13 -7.70 44.08 2 0 6.19-999 ?-999 ?-999 ? CG PLM B 275 mALA^B 257 24.05 -9.06 43.24 24.45 -9.23 42.34 23.00 -11.26 43.67 23.49 -11.79 42.65 22.88 -9.73 43.78 21.61 -9.22 43.12 2 0 9.85-999 ?-999 ?-999 ? C MLY B 132 mVAL^B 258 22.58 -11.93 44.74 22.35 -11.36 45.53 21.02 -13.74 45.02 20.46 -13.40 46.08 22.46 -13.38 44.77 23.36 -14.04 45.84 3 0 7.50-999 ?-999 ?-999 ? C MLY B 132 mPHE^B 259 20.45 -14.45 44.06 21.08 -14.69 43.32 18.82 -16.25 44.56 19.77 -17.06 44.58 19.04 -14.84 44.07 18.44 -14.65 42.68 3 0 7.70-999 ?-999 ?-999 ? O MLY B 132 mALA.B 260 17.58 -16.51 44.99 16.96 -15.74 44.95 17.44 -18.93 44.43 17.87 -20.03 44.78 17.19 -17.84 45.47 15.75 -17.83 45.86 2 0 9.13-999 ?-999 ?-999 ? C MLY B 132 mASN.B 261 17.18 -18.61 43.17 16.93 -17.65 43.03 17.99 -19.05 40.85 18.19 -17.84 40.72 17.26 -19.59 42.08 15.85 -20.06 41.70 2 0 7.08-999 ?-999 ?-999 ? O MLY B 132 mGLN.B 262 18.39 -19.96 39.95 18.18 -20.90 40.21 18.04 -18.99 37.72 16.84 -19.05 37.97 19.06 -19.60 38.70 19.83 -20.80 38.13 2 0 4.49-999 ?-999 ?-999 ? O MLY B 132 mALA.B 263 18.53 -18.38 36.64 19.52 -18.46 36.54 16.87 -18.57 34.74 17.37 -19.64 34.36 17.66 -17.65 35.69 18.48 -16.63 34.91 2 0 6.49-999 ?-999 ?-999 ? O MLY B 132 mPRO.B 264 15.66 -18.14 34.33 15.46 -17.21 34.63 15.19 -20.25 33.03 14.64 -21.29 33.40 14.69 -18.90 33.53 14.43 -17.96 32.36 3 0 10.12-999 ?-999 ?-999 ? O MLY B 132 mALA.C 0 -7.46 10.77 29.22 -7.94 9.99 29.63 -5.21 11.90 28.84 -4.69 12.51 29.79 -6.74 11.93 28.60 -7.36 13.28 29.06 2 0 10.70-999 ?-999 ?-999 ? O MLY C 115 mMETC 1 -4.48 11.17 28.00 -4.99 10.59 27.37 -2.48 12.18 27.05 -3.20 12.61 26.16 -3.03 11.26 28.06 -2.36 9.92 27.92 2 0 8.41-999 ?-999 ?-999 ? O MLY C 115 mPRO.C 2 -1.19 12.52 27.20 -0.69 12.04 27.92 -0.67 13.10 24.85 -0.57 11.90 24.54 -0.61 13.53 26.33 0.84 13.64 26.83 3 0 5.45-999 ?-999 ?-999 ? N MLY C 115 mVAL.C 3 -0.91 14.07 23.97 -1.22 14.92 24.40 0.67 13.35 22.23 1.65 13.68 22.91 -0.73 13.94 22.53 -0.92 15.33 21.87 3 0 6.80-999 ?-999 ?-999 ? N MLY C 115 mARG^C 4 0.75 12.44 21.27 -0.13 12.21 20.85 2.58 12.54 19.63 1.85 12.72 18.64 2.04 11.83 20.88 1.89 10.34 20.58 2 0 8.40-999 ?-999 ?-999 ? N MLY C 115 mVAL^C 5 3.85 12.94 19.67 4.35 12.67 20.49 5.40 12.77 17.85 6.21 12.08 18.49 4.45 13.71 18.59 5.16 15.01 19.12 3 0 9.30-999 ?-999 ?-999 ? N MLY C 115 mILE^C 6 5.24 12.70 16.52 4.50 13.29 16.20 6.77 12.74 14.57 6.14 13.62 13.97 6.06 11.86 15.60 5.21 10.84 14.74 3 0 13.05-999 ?-999 ?-999 ? N MLY C 115 mVAL^C 7 8.06 12.49 14.37 8.46 11.88 15.06 9.53 11.94 12.47 9.60 10.80 12.95 8.82 13.07 13.26 9.86 14.08 13.74 3 0 12.86-999 ?-999 ?-999 ? C3 PLM C 275 mASP^C 8 10.05 12.24 11.28 9.77 13.13 10.92 12.37 11.76 10.90 12.55 12.82 11.51 10.95 11.31 10.60 10.69 11.28 9.09 2 0 9.58-999 ?-999 ?-999 ? C3 PLM C 275 mSER.C 9 13.36 11.00 10.46 13.07 10.23 9.90 15.26 12.60 10.23 16.29 13.10 10.67 14.75 11.28 10.79 15.65 10.14 10.30 2 0 9.25-999 ?-999 ?-999 ? C3 PLM C 275 mSER~C 10 14.54 13.19 9.29 13.66 12.77 9.08 14.91 15.62 9.51 15.53 16.65 9.21 15.06 14.38 8.64 14.42 14.61 7.26 2 0 7.47-999 ?-999 ?-999 ? C3 PLM C 275 mALA~C 11 14.09 15.54 10.57 13.54 14.71 10.64 15.42 16.84 12.25 15.69 17.89 12.82 14.07 16.66 11.54 12.97 16.49 12.56 2 0 9.98-999 ?-999 ?-999 ? CD PLM C 275 mCYH~C 12 16.28 15.82 12.19 15.93 15.02 11.70 17.62 16.13 14.32 18.54 16.72 14.84 17.62 15.89 12.82 18.49 16.99 12.17 2 0 9.53-999 ?-999 ?-999 ? CD PLM C 275 mLEU.C 13 16.57 15.72 15.00 15.83 15.33 14.45 17.65 14.97 17.01 17.81 13.81 16.60 16.54 15.83 16.44 15.23 15.32 16.97 3 0 13.12-999 ?-999 ?-999 ? CD PLM C 275 mPRO~C 14 18.45 15.56 17.94 18.32 16.54 18.07 18.66 13.73 19.45 17.53 13.99 19.94 19.42 14.77 18.68 20.03 15.77 19.65 3 0 12.70-999 ?-999 ?-999 ? CH2 MLY B 187 mTHR~C 15 19.25 12.55 19.57 20.18 12.49 19.22 18.09 11.73 21.59 16.97 11.37 21.96 18.52 11.44 20.17 19.31 10.18 20.12 2 0 9.66-999 ?-999 ?-999 ? O MLY B 181 mHIS~C 16 18.94 12.38 22.37 19.78 12.70 21.93 17.38 13.50 23.89 16.51 13.27 24.74 18.60 12.59 23.78 19.79 13.13 24.61 3 0 7.45-999 ?-999 ?-999 ? CH2 MLY B 187 mVAL~C 17 17.30 14.50 23.01 18.08 14.57 22.39 14.84 14.63 22.65 13.80 14.88 23.28 16.14 15.39 22.96 16.36 16.53 21.93 3 0 8.43-999 ?-999 ?-999 ? CH1 MLY B 187 mALA~C 18 14.89 13.70 21.70 15.79 13.58 21.28 13.20 12.06 22.47 12.00 11.98 22.75 13.70 12.94 21.31 13.98 12.11 20.10 2 0 8.53-999 ?-999 ?-999 ? CH2 MLY B 187 mGLU~C 19 14.13 11.40 23.14 15.06 11.52 22.79 13.27 11.44 25.42 12.26 11.10 26.00 13.78 10.59 24.28 14.96 9.77 24.74 2 0 4.92-999 ?-999 ?-999 ? CH2 MLY B 187 mASP~C 20 13.94 12.55 25.72 14.74 12.73 25.14 12.08 13.93 26.68 11.35 14.04 27.66 13.50 13.40 26.84 14.47 14.57 27.11 2 0 3.75-999 ?-999 ?-999 ? CH1 MLY B 187 mLEU~C 21 11.70 14.25 25.43 12.37 14.04 24.72 9.42 13.80 24.70 8.28 14.11 24.38 10.40 14.85 25.16 10.54 15.99 24.14 3 0 4.56-999 ?-999 ?-999 ? CH2 MLY C 115 mASP.C 22 9.89 12.55 24.70 10.82 12.48 25.07 8.51 11.59 22.79 7.32 11.30 22.56 9.14 11.39 24.20 8.12 10.91 25.26 2 0 5.05-999 ?-999 ?-999 ? CH2 MLY C 115 mILE.C 23 9.34 12.10 21.88 10.23 12.36 22.27 9.55 11.04 19.78 10.73 10.67 19.99 9.02 12.28 20.45 9.70 13.57 19.81 3 0 8.57-999 ?-999 ?-999 ? CH2 MLY C 115 mTHR^C 24 8.68 10.39 18.99 7.78 10.81 18.99 9.61 9.65 16.89 9.09 10.57 16.23 9.00 9.20 18.20 7.70 8.48 17.81 2 0 11.42-999 ?-999 ?-999 ? CH2 MLY C 115 mVAL^C 25 10.69 8.98 16.50 10.97 8.27 17.15 11.34 8.01 14.35 11.80 6.92 14.71 11.40 9.23 15.26 12.90 9.61 15.54 3 0 14.03-999 ?-999 ?-999 ? CH2 MLY B 187 mILE^C 26 10.78 8.17 13.16 10.33 9.06 13.03 11.91 7.46 11.10 11.88 8.54 10.49 10.85 7.12 12.14 9.50 6.95 11.42 3 0 11.65-999 ?-999 ?-999 ? C2 PLM C 275 mASN.C 27 12.81 6.52 10.90 12.66 5.69 11.45 13.54 6.65 8.49 12.90 5.71 8.04 13.91 6.67 9.96 14.96 5.62 10.23 2 0 9.35-999 ?-999 ?-999 ? C2 PLM C 275 mLEU.C 28 13.97 7.67 7.75 14.26 8.48 8.27 15.01 6.54 5.90 15.83 6.14 6.72 14.00 7.59 6.30 14.40 8.92 5.70 3 0 5.68-999 ?-999 ?-999 ? C2 PLM C 275 mHIS^C 29 14.96 6.08 4.65 14.31 6.56 4.06 16.97 5.32 3.32 16.82 6.04 2.32 15.81 4.97 4.20 14.99 3.98 3.44 3 0 6.49-999 ?-999 ?-999 ? C2 PLM C 275 mVAL^C 30 18.12 4.74 3.65 18.11 4.33 4.56 19.50 3.30 2.19 19.59 2.35 2.95 19.28 4.71 2.77 20.56 5.20 3.51 3 0 8.00-999 ?-999 ?-999 ? C2 PLM C 275 mMETC 31 19.54 3.17 0.85 19.26 4.01 0.39 21.39 1.98 -0.37 21.93 3.05 -0.68 19.94 1.95 0.13 19.06 1.70 -1.10 2 0 9.81-999 ?-999 ?-999 ? O2 PLM C 275 mASN^C 32 21.98 0.79 -0.50 21.36 0.02 -0.37 23.71 -0.19 -2.08 24.78 -0.80 -2.17 23.40 0.62 -0.82 24.09 -0.05 0.35 2 0 13.05-999 ?-999 ?-999 ? O2 PLM C 275 mASN^C 33 22.79 -0.17 -3.05 22.07 0.50 -2.87 24.18 -1.39 -4.86 25.02 -0.51 -5.09 22.81 -1.05 -4.25 21.87 -0.49 -5.34 2 0 13.59-999 ?-999 ?-999 ? CH2 MLY C 148 mGLU^C 36 26.86 2.54 -4.96 27.59 1.87 -4.81 24.77 3.66 -4.01 24.01 2.73 -3.71 25.79 3.52 -5.17 25.05 3.22 -6.49 2 0 8.44-999 ?-999 ?-999 ? CH2 MLY C 148 mARG^C 37 24.76 4.83 -3.37 25.48 5.46 -3.67 22.53 5.87 -2.85 22.60 6.74 -3.71 23.79 5.17 -2.31 24.42 6.02 -1.21 2 0 9.44-999 ?-999 ?-999 ? CH2 MLY C 148 mSER^C 38 21.41 5.49 -2.26 21.56 4.98 -1.42 19.19 6.08 -1.54 19.54 5.70 -0.42 20.08 5.77 -2.77 19.61 4.48 -3.44 2 0 7.48-999 ?-999 ?-999 ? O2 PLM C 275 mTHR^C 39 18.07 6.78 -1.71 17.90 7.11 -2.64 15.77 6.80 -0.93 15.40 6.88 -2.09 17.20 7.01 -0.55 17.28 8.43 0.09 2 0 -4.16-999 ?-999 ?-999 ? O2 PLM C 275s mSER^C 40 14.95 6.60 0.09 15.40 6.58 0.98 12.73 7.10 1.03 13.20 7.18 2.16 13.53 6.44 -0.11 13.27 4.94 -0.21 2 0 -3.44-999 ?-999 ?-999 ? O2 PLM C 275s mGLY^C 41 11.55 7.62 0.73 11.33 7.61 -0.25 9.96 7.02 2.50 10.16 5.85 2.22 10.66 8.15 1.75-999.99-999.99-999.99 1 0 -3.71-999 ?-999 ?-999 ? O1 PLM C 275s mLEU^C 42 9.15 7.37 3.48 9.08 8.36 3.63 7.20 5.93 3.47 6.51 6.76 2.88 8.42 6.36 4.24 8.04 6.94 5.60 3 0 7.40-999 ?-999 ?-999 ? O1 PLM C 275 mSER^C 43 6.96 4.63 3.43 7.66 4.06 3.85 4.57 4.28 3.78 4.72 4.32 5.00 5.76 4.10 2.83 5.95 2.63 2.51 2 0 9.85-999 ?-999 ?-999 ? O1 PLM C 275 mSER^C 44 3.39 4.36 3.20 3.40 4.30 2.21 2.00 3.34 4.91 1.45 3.50 6.01 2.19 4.53 3.96 1.00 4.72 3.02 2 0 12.61-999 ?-999 ?-999 ? O1 PLM C 275 mLEU^C 45 2.47 2.17 4.49 2.85 2.22 3.56 3.24 1.06 6.62 2.72 0.73 7.69 2.45 0.94 5.30 2.99 -0.20 4.47 3 0 14.99-999 ?-999 ?-999 ? O1 PLM C 275 mGLU^C 46 4.46 1.57 6.56 4.79 1.78 5.64 4.63 2.89 8.59 4.73 2.90 9.81 5.24 1.78 7.76 6.66 2.22 7.43 2 0 13.89-999 ?-999 ?-999 ? C2 PLM C 275 mLEU^C 47 4.05 3.88 7.93 4.03 3.79 6.94 2.21 4.55 9.39 2.00 4.92 10.52 3.49 4.98 8.68 3.27 6.19 7.80 3 0 13.81-999 ?-999 ?-999 ? O1 PLM C 275 mALA^C 48 1.40 3.71 8.74 1.66 3.51 7.79 0.65 2.37 10.63 0.06 2.53 11.69 0.22 3.16 9.39 -0.58 2.29 8.42 2 0 17.22-999 ?-999 ?-999 ? O1 PLM C 275 mALA^C 49 1.67 1.53 10.49 2.05 1.46 9.56 2.63 1.73 12.76 2.19 1.61 13.90 2.18 0.78 11.64 3.30 -0.15 11.23 2 0 18.39-999 ?-999 ?-999 ? C2 PLM C 275 mSER^C 50 3.45 2.70 12.40 3.64 2.74 11.42 2.96 4.45 14.07 2.98 4.61 15.28 4.03 3.61 13.37 5.05 4.49 12.67 2 0 17.01-999 ?-999 ?-999 ? C2 PLM C 275 mTYR^C 51 1.99 4.95 13.31 2.09 4.76 12.34 0.07 4.82 14.81 -0.29 5.24 15.90 0.90 5.70 13.90 0.01 6.32 12.82 3 0 17.75-999 ?-999 ?-999 ? N MLY C 115 mALA^C 52 -0.23 3.61 14.36 0.17 3.37 13.48 -0.47 2.42 16.51 -1.17 2.43 17.52 -1.08 2.71 15.14 -1.36 1.40 14.39 2 0 19.36-999 ?-999 ?-999 ? CH1 MLY C 115 mARG^C 53 0.83 2.16 16.51 1.27 2.21 15.62 1.54 3.04 18.69 1.26 2.87 19.89 1.56 1.85 17.72 2.97 1.33 17.37 2 0 17.09-999 ?-999 ?-999 ? CH1 MLY C 115 mGLN^C 54 1.77 4.24 18.17 1.99 4.24 17.19 0.29 5.78 19.45 0.12 6.32 20.54 1.71 5.45 18.99 2.34 6.66 18.28 2 0 13.94-999 ?-999 ?-999 ? CH1 MLY C 115 mLEU^C 55 -0.72 5.46 18.65 -0.47 5.10 17.75 -2.41 4.73 20.28 -3.04 5.14 21.24 -2.09 5.65 19.11 -3.10 5.47 17.98 3 0 15.14-999 ?-999 ?-999 ? N MLY C 115 mGLU^C 56 -1.94 3.50 20.21 -1.44 3.30 19.36 -1.42 3.01 22.56 -1.98 2.99 23.63 -2.14 2.53 21.27 -1.65 1.16 20.79 2 0 15.97-999 ?-999 ?-999 ? CH1 MLY C 115 mARG^C 57 -0.19 3.46 22.40 0.12 3.47 21.45 0.07 5.11 24.19 0.19 5.21 25.39 0.65 3.91 23.48 2.05 4.27 22.98 2 0 12.47-999 ?-999 ?-999 ? CH1 MLY C 115 mGLY^C 58 -0.57 6.00 23.45 -0.62 5.80 22.47 -2.64 7.12 24.34 -3.30 8.18 24.42 -1.14 7.18 24.10-999.99-999.99-999.99 1 0 11.11-999 ?-999 ?-999 ? CH1 MLY C 115 mGLY^C 59 -3.18 5.91 24.46 -2.52 5.16 24.39 -5.54 6.38 23.65 -6.65 6.78 24.00 -4.61 5.71 24.67-999.99-999.99-999.99 1 0 14.21-999 ?-999 ?-999 ? CH1 MLY C 115 mASP^C 60 -5.09 6.50 22.40 -4.16 6.13 22.29 -6.27 8.58 21.55 -7.33 9.02 21.13 -5.85 7.12 21.29 -7.07 6.25 20.88 2 0 14.81-999 ?-999 ?-999 ? N MLY C 115 mASP^C 61 -5.42 9.33 22.24 -4.60 8.85 22.55 -5.20 11.76 21.45 -5.52 12.95 21.53 -5.72 10.74 22.50 -5.27 11.10 23.91 2 0 11.92-999 ?-999 ?-999 ? N MLY C 115 mGLY^C 62 -4.45 11.27 20.47 -4.21 10.30 20.55 -2.56 11.98 19.06 -1.71 11.91 19.97 -4.04 12.10 19.36-999.99-999.99-999.99 1 0 11.67-999 ?-999 ?-999 ? N MLY C 115 mVAL^C 63 -2.27 11.91 17.77 -3.07 11.85 17.18 -0.80 13.10 16.34 -1.70 13.35 15.50 -0.91 11.91 17.26 -0.59 10.61 16.48 3 0 11.85-999 ?-999 ?-999 ? N MLY C 115 mLEU^C 64 0.29 13.85 16.52 0.80 13.61 17.35 1.97 14.44 14.85 3.04 14.20 15.46 0.72 14.91 15.62 1.07 16.19 16.41 3 0 11.82-999 ?-999 ?-999 ? N MLY C 115 mALA^C 65 1.83 14.29 13.54 0.91 14.51 13.21 3.55 15.03 11.91 2.85 15.76 11.18 2.93 13.84 12.66 2.46 12.74 11.71 2 0 12.42-999 ?-999 ?-999 ? N MLY C 70 mLEU^C 66 4.84 15.25 12.11 5.28 14.59 12.73 6.60 15.82 10.53 7.66 15.39 10.99 5.53 16.37 11.46 6.14 17.35 12.49 3 0 10.12-999 ?-999 ?-999 ? N MLY C 70 mHIS^C 67 6.31 15.83 9.22 5.44 16.28 9.00 7.85 16.21 7.29 7.39 17.35 7.12 7.21 15.23 8.23 6.49 14.16 7.40 3 0 7.28-999 ?-999 ?-999 ? N MLY C 70 mILE^C 68 8.91 15.72 6.66 9.16 14.80 6.95 8.68 16.97 4.58 7.73 16.27 4.21 9.65 16.44 5.64 10.74 15.57 5.05 3 0 5.40-999 ?-999 ?-999 ? N MLY C 70 mSER^C 69 8.90 18.22 4.17 9.59 18.70 4.71 7.76 17.87 1.93 8.54 17.08 1.43 8.19 18.84 3.06 9.11 19.92 2.46 2 0 2.45-999 ?-999 ?-999 ? N MLY C 70 mGLU^C 71 7.40 18.55 -1.05 6.94 18.31 -0.20 9.37 18.15 -2.41 9.94 18.07 -3.49 8.07 18.89 -2.31 8.35 20.40 -2.43 2 0 2.44-999 ?-999 ?-999 ? C MLY C 70 mLEU^C 72 9.81 17.57 -1.31 9.17 17.57 -0.54 11.13 15.47 -1.09 12.18 14.83 -1.11 11.14 16.98 -1.28 12.00 17.66 -0.19 3 0 -4.50-999 ?-999 ?-999 ? C MLY C 70s mSER^C 73 9.94 14.90 -0.90 9.15 15.50 -1.04 8.40 13.03 -0.64 7.48 13.81 -0.48 9.84 13.48 -0.53 10.39 13.23 0.88 2 0 -3.61-999 ?-999 ?-999 ? O1 PLM C 275s mSER^C 74 8.24 11.76 -0.94 9.09 11.25 -1.05 6.35 10.88 0.32 5.22 10.41 0.43 6.93 11.17 -1.07 7.03 9.87 -1.88 2 0 5.42-999 ?-999 ?-999 ? O1 PLM C 275 mTHR^C 75 7.11 11.18 1.36 7.96 11.65 1.11 5.38 11.41 3.17 4.54 10.67 3.71 6.74 10.86 2.74 7.84 11.34 3.73 2 0 6.28-999 ?-999 ?-999 ? O1 PLM C 275 mTRP^C 76 5.18 12.71 2.95 5.95 13.16 2.50 2.71 12.84 2.70 1.65 12.70 3.36 3.96 13.41 3.34 4.07 14.90 2.99 3 0 5.10-999 ?-999 ?-999 ? CB MLY C 70 mSER^C 77 2.81 12.50 1.42 3.71 12.65 1.00 1.41 10.57 1.31 0.27 10.24 1.60 1.67 11.95 0.72 1.89 11.89 -0.79 2 0 6.18-999 ?-999 ?-999 ? CB MLY C 70 mALA^C 78 2.46 9.78 1.54 3.33 10.14 1.20 1.67 8.68 3.63 0.82 7.89 4.04 2.29 8.50 2.23 3.61 7.71 2.29 2 0 9.40-999 ?-999 ?-999 ? CB MLY C 70 mALA^C 79 2.07 9.73 4.35 2.74 10.31 3.89 0.07 10.35 5.67 -0.69 9.99 6.55 1.54 9.98 5.72 2.34 11.12 6.43 2 0 9.70-999 ?-999 ?-999 ? CB MLY C 70 mVAL^C 80 -0.32 11.09 4.63 0.42 11.37 4.02 -2.57 10.16 4.28 -3.61 10.03 4.93 -1.74 11.43 4.43 -1.95 12.41 3.24 3 0 9.62-999 ?-999 ?-999 ? CB MLY C 70 mTHR^C 81 -2.09 9.23 3.45 -1.22 9.50 3.02 -2.86 7.15 4.49 -3.90 6.61 4.80 -2.77 7.95 3.21 -2.00 7.12 2.23 2 0 12.30-999 ?-999 ?-999 ? CB MLY C 70 mALA^C 82 -1.75 7.09 5.24 -0.97 7.61 4.90 -2.71 6.90 7.51 -3.42 6.16 8.20 -1.74 6.31 6.47 -0.33 6.21 7.03 2 0 14.18-999 ?-999 ?-999 ? CB MLY C 70 mALA^C 83 -2.76 8.22 7.63 -2.21 8.73 6.97 -5.09 8.53 8.39 -5.90 8.48 9.30 -3.61 8.82 8.67 -3.34 10.33 8.81 2 0 14.52-999 ?-999 ?-999 ? CH1 MLY C 70 mALA^C 84 -5.42 8.31 7.13 -4.66 8.29 6.49 -7.30 6.72 7.15 -8.48 6.45 7.08 -6.79 8.10 6.74 -6.94 8.31 5.24 2 0 15.26-999 ?-999 ?-999 ? CH1 MLY C 70 mVAL^C 85 -6.40 5.83 7.56 -5.45 6.13 7.50 -7.47 4.61 9.45 -8.16 3.71 9.87 -6.83 4.53 8.06 -5.67 3.51 7.99 3 0 18.75-999 ?-999 ?-999 ? CH1 MLY C 70 mPHE^C 86 -7.25 5.72 10.15 -6.69 6.40 9.68 -8.93 6.89 11.49 -9.13 7.61 10.52 -7.81 5.88 11.49 -6.72 6.32 12.49 3 0 19.70-999 ?-999 ?-999 ? CH1 MLY C 70 mASP^C 87 -9.64 6.95 12.61 -9.35 6.30 13.32 -10.28 9.27 12.40 -9.10 9.60 12.56 -10.74 7.88 12.76 -11.29 7.84 14.18 2 0 20.45-999 ?-999 ?-999 ? CH1 MLY C 70 mASP^C 88 -11.21 10.08 11.88 -12.12 9.68 11.81 -10.20 12.23 12.59 -10.72 12.36 13.72 -10.87 11.44 11.47 -12.08 12.19 10.92 2 0 17.75-999 ?-999 ?-999 ? CH1 MLY C 70 mASP^C 89 -9.03 12.73 12.27 -8.69 12.47 11.36 -7.80 12.89 14.48 -7.36 13.58 15.40 -8.32 13.58 13.18 -9.17 14.84 13.48 2 0 16.54-999 ?-999 ?-999 ? CH1 MLY C 70 mSER^C 90 -7.84 11.55 14.56 -8.48 11.11 13.92 -5.51 11.13 15.25 -4.70 11.26 16.18 -6.99 10.82 15.52 -7.16 9.31 15.40 2 0 16.58-999 ?-999 ?-999 ? N MLY C 115 mVAL^C 91 -5.18 11.22 13.95 -5.93 11.04 13.33 -3.89 12.85 12.68 -4.59 12.94 11.69 -3.85 11.55 13.48 -3.26 10.43 12.60 3 0 16.08-999 ?-999 ?-999 ? CH1 MLY C 70 mARG^C 92 -3.15 13.87 13.13 -2.68 13.70 13.99 -1.71 15.24 11.70 -0.68 15.32 12.39 -3.08 15.11 12.36 -3.39 16.32 13.23 2 0 13.26-999 ?-999 ?-999 ? CH1 MLY C 70 mVAL^C 93 -1.70 15.25 10.37 -2.62 15.22 9.97 -0.14 16.72 9.18 -0.93 17.35 8.51 -0.46 15.29 9.57 -0.56 14.39 8.32 3 0 10.34-999 ?-999 ?-999 ? CH1 MLY C 70 mVAL^C 94 0.99 17.24 9.62 1.57 16.64 10.18 2.05 18.67 7.94 2.92 17.83 7.62 1.33 18.61 9.28 2.18 19.29 10.35 3 0 9.00-999 ?-999 ?-999 ? CH1 MLY C 70 mASP^C 95 1.66 19.67 7.15 0.85 20.15 7.49 3.50 20.98 6.25 3.30 22.17 6.31 2.34 20.03 5.90 1.33 20.75 5.00 2 0 5.87-999 ?-999 ?-999 ? CH1 MLY C 70 mTHR^C 96 4.69 20.47 6.52 4.81 19.51 6.28 6.35 22.25 6.14 6.87 23.30 6.48 5.71 21.33 7.15 6.87 20.55 7.82 2 0 6.61-999 ?-999 ?-999 ? N MLY C 70 mSER^C 97 6.31 21.83 4.88 5.72 21.04 4.73 8.47 22.86 4.32 8.98 23.92 3.98 7.08 22.47 3.83 6.29 23.61 3.19 2 0 5.09-999 ?-999 ?-999 ? N MLY C 70 mSER^C 98 9.07 22.00 5.12 8.52 21.21 5.41 11.17 20.91 5.79 10.72 19.84 5.38 10.44 22.20 5.53 10.51 23.14 6.73 2 0 7.04-999 ?-999 ?-999 ? N MLY C 70 mLEU^C 99 12.30 20.99 6.48 12.59 21.93 6.66 14.09 20.23 7.94 14.39 21.40 8.06 13.03 19.83 6.92 13.68 19.13 5.72 3 0 7.91-999 ?-999 ?-999 ? CD PLM C 275 mGLY^C 100 14.68 19.27 8.63 14.34 18.35 8.45 15.19 20.21 10.84 14.02 20.00 11.20 15.74 19.57 9.58-999.99-999.99-999.99 1 0 7.00-999 ?-999 ?-999 ? CD PLM C 275 mMETC 101 16.02 21.01 11.50 16.84 21.28 11.00 14.61 22.46 12.99 14.11 22.64 14.09 15.71 21.42 12.85 16.96 21.82 13.61 2 0 9.84-999 ?-999 ?-999 ? CD PLM C 275 mALA^C 102 14.23 23.13 11.90 14.82 23.04 11.10 11.82 23.01 12.31 11.04 23.34 13.18 12.99 23.92 11.94 12.74 24.66 10.62 2 0 8.38-999 ?-999 ?-999 ? N MLY C 132 mVAL^C 103 11.73 21.85 11.68 12.40 21.73 10.94 11.01 20.22 13.42 10.05 20.00 14.20 10.74 20.85 12.03 10.63 19.77 10.92 3 0 9.20-999 ?-999 ?-999 ? N MLY C 132 mGLY^C 104 12.29 19.95 13.73 12.93 20.08 12.97 12.21 20.48 16.17 11.64 20.04 17.18 12.69 19.51 15.07-999.99-999.99-999.99 1 0 12.05-999 ?-999 ?-999 ? N MLY C 132 mALA^C 105 12.38 21.80 15.95 12.80 22.04 15.08 10.44 22.83 17.03 9.88 23.00 18.11 11.96 22.77 16.96 12.61 24.20 16.73 2 0 10.28-999 ?-999 ?-999 ? N MLY C 132 mALA^C 106 9.77 22.66 15.90 10.32 22.57 15.07 7.84 21.41 16.76 6.86 21.52 17.48 8.31 22.62 15.95 7.69 22.62 14.54 2 0 8.24-999 ?-999 ?-999 ? N MLY C 132 mALA^C 107 8.54 20.27 16.65 9.34 20.34 16.05 8.36 19.21 18.86 7.51 18.78 19.66 8.15 19.06 17.37 8.89 17.78 16.86 2 0 10.94-999 ?-999 ?-999 ? N MLY C 115 mMETC 108 9.48 19.84 19.20 10.05 20.09 18.42 8.80 21.09 21.17 8.31 20.87 22.29 9.83 20.13 20.58 11.22 20.73 20.69 2 0 9.32-999 ?-999 ?-999 ? CD MLY C 115 mALA^C 109 8.43 22.12 20.40 8.88 22.18 19.50 6.11 22.33 21.15 5.47 22.55 22.20 7.44 23.06 20.89 7.28 24.31 19.94 2 0 9.28-999 ?-999 ?-999 ? N MLY C 115 mALA^C 110 5.74 21.43 20.23 6.38 21.33 19.47 4.54 19.64 21.48 3.56 19.47 22.21 4.49 20.68 20.35 4.11 20.03 19.02 2 0 7.40-999 ?-999 ?-999 ? N MLY C 115 mALA^C 111 5.68 18.97 21.62 6.41 19.24 20.99 5.77 18.54 24.01 5.19 17.94 24.91 5.83 17.93 22.62 7.11 17.15 22.41 2 0 5.17-999 ?-999 ?-999 ? N MLY C 115 mARG^C 112 6.38 19.72 24.16 6.83 20.01 23.32 4.97 20.74 25.88 4.65 20.47 27.03 6.40 20.53 25.39 7.03 21.90 25.08 2 0 4.52-999 ?-999 ?-999 ? CB MLY C 115 mMETC 113 4.12 21.21 24.97 4.55 21.37 24.08 1.88 20.22 25.52 0.95 20.22 26.34 2.70 21.48 25.24 2.08 22.19 24.06 2 0 4.23-999 ?-999 ?-999 ? N MLY C 115 mALA^C 114 2.20 19.15 24.80 2.93 19.30 24.13 1.73 17.45 26.44 0.79 17.02 27.11 1.53 17.88 24.99 2.10 16.84 24.03 2 0 2.41-999 ?-999 ?-999 ? N MLY C 115 mASP^C 116 2.22 19.16 29.03 2.83 18.69 28.39 -0.16 19.69 29.66 -0.96 20.54 30.03 1.31 19.86 29.97 1.62 21.35 30.04 2 0 2.44-999 ?-999 ?-999 ? C MLY C 115 mGLY^C 117 -0.50 18.61 28.96 0.28 18.09 28.62 -2.61 19.10 27.68 -3.82 19.23 27.78 -1.88 18.25 28.69-999.99-999.99-999.99 1 0 4.54-999 ?-999 ?-999 ? C MLY C 115 mALA^C 118 -1.89 19.67 26.71 -0.91 19.54 26.81 -3.27 19.50 24.63 -2.89 18.33 24.46 -2.53 20.43 25.60 -1.51 21.26 24.84 2 0 6.32-999 ?-999 ?-999 ? N MLY C 115 mSER^C 119 -4.33 20.02 24.02 -4.52 20.96 24.28 -4.36 19.11 21.74 -3.46 19.91 21.45 -5.13 19.27 23.05 -6.41 20.03 22.75 2 0 9.12-999 ?-999 ?-999 ? N MLY C 115 mLEU^C 120 -4.73 18.12 20.94 -5.46 17.54 21.31 -4.09 19.20 18.81 -3.06 19.56 18.26 -4.11 17.91 19.63 -4.82 16.80 18.85 3 0 10.16-999 ?-999 ?-999 ? N MLY C 115 mGLN^C 121 -5.21 19.90 18.76 -5.96 19.52 19.30 -4.30 22.17 18.42 -3.70 22.83 17.57 -5.33 21.13 17.99 -6.77 21.68 18.10 2 0 12.62-999 ?-999 ?-999 ? CH1 MLY C 132 mGLU^C 122 -4.11 22.33 19.73 -4.69 21.75 20.30 -1.69 22.94 19.92 -0.88 23.83 19.61 -3.13 23.28 20.26 -3.25 23.39 21.78 2 0 10.65-999 ?-999 ?-999 ? N MLY C 115 mCYH^C 123 -1.37 21.65 20.00 -2.10 21.07 20.35 0.23 21.45 18.13 1.32 21.93 17.76 -0.05 21.15 19.60 0.03 19.66 19.87 2 0 8.67-999 ?-999 ?-999 ? N MLY C 115 mTYR^C 124 -0.77 21.19 17.30 -1.56 20.75 17.73 -0.46 23.01 15.72 0.43 23.41 14.97 -0.73 21.51 15.89 -2.05 21.10 15.23 3 0 10.31-999 ?-999 ?-999 ? CH1 MLY C 132 mASP^C 125 -1.21 23.84 16.44 -1.86 23.38 17.05 0.32 25.82 16.69 0.84 26.72 16.05 -1.07 25.29 16.31 -2.16 26.01 17.11 2 0 7.75-999 ?-999 ?-999 ? CH1 MLY C 132 mILE^C 126 0.90 25.26 17.75 0.37 24.54 18.20 3.29 25.21 17.19 4.28 25.93 16.95 2.22 25.68 18.18 2.51 25.28 19.65 3 0 8.90-999 ?-999 ?-999 ? N MLY C 132 mALA^C 127 3.09 24.03 16.60 2.26 23.55 16.89 4.07 24.42 14.39 5.16 24.81 13.93 4.04 23.51 15.62 3.72 22.06 15.23 2 0 7.44-999 ?-999 ?-999 ? N MLY C 132 mVAL^C 128 2.88 24.79 13.90 2.10 24.44 14.43 3.33 27.00 12.95 4.07 27.55 12.10 2.73 25.62 12.71 1.22 25.73 12.28 3 0 5.10-999 ?-999 ?-999 ? N MLY C 132 mASP^C 129 3.02 27.55 14.13 2.39 27.00 14.68 5.09 28.86 14.52 5.69 29.83 14.03 3.56 28.83 14.57 3.11 29.11 15.99 2 0 4.46-999 ?-999 ?-999 ? CB MLY C 132 mTHR^C 130 5.70 27.81 15.05 5.09 27.13 15.43 7.69 27.64 13.62 8.64 28.39 13.31 7.15 27.69 15.05 7.61 26.43 15.84 2 0 4.39-999 ?-999 ?-999 ? N MLY C 132 mLEU^C 131 7.09 26.78 12.77 6.37 26.22 13.17 7.39 28.11 10.70 8.36 28.55 10.10 7.49 26.72 11.36 6.70 25.68 10.58 3 0 2.46-999 ?-999 ?-999 ? N MLY C 132 mARG^C 133 7.72 30.90 11.89 7.00 30.32 11.52 10.20 31.21 12.10 11.19 31.77 12.54 8.77 31.75 12.42 8.59 31.89 13.94 2 0 2.44-999 ?-999 ?-999 ? C MLY C 132 mSER^C 134 10.29 30.12 11.35 9.40 29.78 11.05 12.11 29.91 9.64 11.38 30.42 8.79 11.59 29.51 11.02 11.51 27.98 11.09 2 0 4.78-999 ?-999 ?-999 ? C MLY C 132 mGLU^C 135 13.40 29.70 9.46 13.90 29.50 10.30 15.02 28.62 8.16 15.49 28.18 9.22 14.04 29.76 8.16 14.86 31.04 7.98 2 0 7.33-999 ?-999 ?-999 ? O MLY C 132 mTHR^C 136 15.35 28.16 6.97 14.86 28.57 6.20 17.23 27.53 5.67 16.73 27.76 4.57 16.34 27.13 6.82 15.69 25.77 6.55 2 0 9.03-999 ?-999 ?-999 ? CD PLM C 275 mTRP^C 137 18.53 27.62 5.93 18.77 27.50 6.90 20.50 26.73 4.84 20.92 26.20 5.88 19.51 27.87 4.91 20.27 29.13 5.26 3 0 8.45-999 ?-999 ?-999 ? CD PLM C 275 mILE^C 138 20.87 26.34 3.61 20.41 26.84 2.88 23.09 25.80 2.57 22.92 26.35 1.49 21.88 25.27 3.39 21.29 24.08 2.63 3 0 -6.04-999 ?-999 ?-999 ? CD PLM C 275s mTYR^C 139 24.31 25.65 3.11 24.32 25.35 4.06 25.86 24.58 1.67 26.04 23.56 2.35 25.50 25.90 2.33 26.67 26.44 3.16 3 0 8.38-999 ?-999 ?-999 ? CD PLM C 275 mLEU^C 140 25.93 24.61 0.33 25.67 25.48 -0.08 27.76 23.70 -0.94 28.03 24.65 -1.68 26.35 23.45 -0.44 25.40 23.19 -1.60 3 0 8.41-999 ?-999 ?-999 ? CB PLM C 275 mHIS^C 141 28.69 22.87 -0.50 28.37 22.21 0.19 30.12 22.31 -2.41 30.91 22.76 -3.29 30.04 22.94 -1.00 30.98 22.22 -0.04 3 0 11.44-999 ?-999 ?-999 ? C MLY C 187 mARG^C 142 29.32 21.27 -2.61 28.71 21.08 -1.84 27.97 20.60 -4.43 26.98 20.85 -3.73 29.33 20.47 -3.82 29.56 19.00 -3.49 2 0 10.09-999 ?-999 ?-999 ? N MLY C 148 mILE^C 143 27.91 20.41 -5.74 28.80 20.23 -6.17 26.29 19.08 -7.04 25.15 18.84 -7.39 26.67 20.47 -6.49 26.82 21.57 -7.58 3 0 7.15-999 ?-999 ?-999 ? N MLY C 148 mASP^C 144 27.27 18.18 -7.11 28.15 18.51 -6.76 25.91 16.13 -7.03 25.08 15.57 -7.74 27.11 16.85 -7.65 28.39 16.03 -7.35 2 0 5.30-999 ?-999 ?-999 ? CE MLY C 148 mGLU^C 145 25.81 16.14 -5.70 26.47 16.72 -5.23 23.37 16.00 -5.20 22.38 15.33 -5.51 24.75 15.34 -5.04 25.11 14.99 -3.57 2 0 4.55-999 ?-999 ?-999 ? N MLY C 148 mILE^C 146 23.33 17.31 -5.03 24.22 17.76 -4.90 21.49 17.95 -6.47 20.28 17.75 -6.68 22.05 18.01 -5.05 22.16 19.45 -4.54 3 0 4.38-999 ?-999 ?-999 ? N MLY C 148 mTRP^C 147 22.40 18.08 -7.43 23.32 18.27 -7.09 21.41 16.61 -9.14 20.39 16.56 -9.80 22.08 17.95 -8.84 23.38 18.08 -9.63 3 0 -2.44-999 ?-999 ?-999 ? N MLY C 148s mSER^C 149 19.91 14.70 -7.18 20.65 14.88 -7.82 17.42 14.63 -6.77 16.49 14.08 -6.18 18.83 14.43 -6.24 18.99 15.30 -4.99 2 0 2.46-999 ?-999 ?-999 ? C MLY C 148 mGLY^C 150 17.26 15.45 -7.80 18.12 15.77 -8.21 15.29 16.96 -7.46 14.24 17.45 -7.86 15.96 15.86 -8.28-999.99-999.99-999.99 1 0 4.56-999 ?-999 ?-999 ? O MLY C 148 mARG^C 151 15.87 17.39 -6.33 16.76 17.00 -6.11 15.39 19.86 -5.92 14.90 20.77 -5.24 15.15 18.39 -5.53 15.35 18.21 -4.01 2 0 -6.00-999 ?-999 ?-999 ? C8 PLM C 275s mILE^C 152 16.14 20.10 -6.99 16.61 19.31 -7.38 15.83 21.53 -8.97 16.01 20.58 -9.70 16.24 21.47 -7.51 17.65 22.10 -7.30 3 0 -5.23-999 ?-999 ?-999 ? O1 FMT C 276s mSER^C 153 15.24 22.65 -9.38 15.03 23.30 -8.64 16.22 23.01 -11.62 17.33 23.19 -11.09 14.95 22.90 -10.78 14.23 24.23 -10.93 2 0 5.02-999 ?-999 ?-999 ? O1 FMT C 276 mTHR^C 154 16.04 23.00 -12.93 15.10 22.97 -13.25 17.66 24.46 -13.90 18.85 24.71 -14.13 17.18 23.02 -13.80 16.86 22.35 -15.15 2 0 -4.46-999 ?-999 ?-999 ? C FMT C 276s mALA^C 155 16.76 25.41 -13.67 15.82 25.08 -13.51 18.08 27.08 -12.44 19.10 27.78 -12.56 17.15 26.82 -13.65 15.96 27.68 -13.60 2 0 8.06-999 ?-999 ?-999 ? C FMT C 276 mTHR^C 156 17.73 26.46 -11.31 16.87 25.96 -11.38 19.90 25.85 -10.29 20.92 26.43 -9.96 18.53 26.51 -10.10 17.76 25.91 -8.88 2 0 7.75-999 ?-999 ?-999 ? O1 FMT C 276 mALA^C 157 19.88 24.64 -10.83 18.96 24.25 -10.93 22.06 24.85 -12.02 23.23 24.96 -11.67 21.10 23.94 -11.24 20.75 22.72 -12.07 2 0 5.24-999 ?-999 ?-999 ? O2 FMT C 276 mMETC 158 21.57 25.48 -13.08 20.59 25.36 -13.22 22.99 27.47 -13.26 24.13 27.82 -13.51 22.41 26.28 -13.95 21.66 26.73 -15.21 2 0 7.82-999 ?-999 ?-999 ? O2 FMT C 276 mVAL^C 159 22.20 28.11 -12.40 21.28 27.74 -12.32 23.87 28.83 -10.73 24.83 29.59 -10.51 22.71 29.26 -11.65 21.57 29.95 -10.85 3 0 6.96-999 ?-999 ?-999 ? CG MLY C 181 mSER^C 160 23.78 27.59 -10.21 22.97 27.10 -10.51 26.08 26.65 -10.01 27.00 26.11 -9.39 24.80 27.04 -9.28 24.26 25.82 -8.51 2 0 7.98-999 ?-999 ?-999 ? CG MLY C 181 mTHR^C 161 26.10 26.97 -11.30 25.24 27.40 -11.60 28.18 27.94 -12.39 29.37 27.73 -12.64 27.19 26.75 -12.23 26.55 26.35 -13.60 2 0 10.20-999 ?-999 ?-999 ? CG MLY C 181 mALA^C 162 27.72 29.19 -12.29 26.74 29.27 -12.15 28.36 31.42 -11.40 29.28 31.91 -10.72 28.67 30.32 -12.39 28.76 30.86 -13.81 2 0 8.54-999 ?-999 ?-999 ? CB MLY C 181 mLEU^C 163 27.08 31.81 -11.28 26.44 31.32 -11.87 26.83 32.46 -8.90 27.27 33.26 -8.06 26.72 32.88 -10.34 25.34 33.47 -10.61 3 0 4.87-999 ?-999 ?-999 ? CB MLY C 181 mALA^C 164 26.44 31.23 -8.60 26.20 30.66 -9.39 27.04 29.39 -7.10 26.38 28.41 -6.78 26.37 30.76 -7.24 24.87 30.74 -6.77 2 0 4.07-999 ?-999 ?-999 ? CA MLY C 181 mTHR^C 165 28.34 29.33 -7.35 28.77 30.23 -7.44 29.24 27.31 -6.14 29.39 26.09 -6.14 29.06 28.05 -7.48 30.41 28.18 -8.23 2 0 7.20-999 ?-999 ?-999 ? C MLY C 181 mARG^C 166 29.23 28.06 -5.04 29.29 29.04 -5.24 27.92 28.24 -3.00 28.06 29.16 -2.17 29.13 27.54 -3.67 30.41 27.83 -2.87 2 0 7.33-999 ?-999 ?-999 ? C MLY C 181 mPRO^C 167 26.73 27.78 -3.32 26.70 26.90 -3.81 25.03 28.37 -1.54 25.30 27.36 -0.88 25.57 28.58 -2.95 24.51 28.09 -3.91 3 0 5.92-999 ?-999 ?-999 ? C MLY C 181 mILE^C 168 24.21 29.35 -1.13 24.29 30.20 -1.66 21.94 28.93 -0.66 21.41 29.70 -1.47 23.29 29.22 -0.05 23.23 30.49 0.84 3 0 6.58-999 ?-999 ?-999 ? N MLY C 181 mMETC 169 21.39 27.79 -0.26 22.01 27.22 0.27 19.08 27.83 0.55 19.48 28.11 1.69 20.03 27.40 -0.56 19.97 25.87 -0.71 2 0 8.62-999 ?-999 ?-999 ? CB PLM C 275 mARG^C 170 17.79 27.85 0.22 17.60 27.60 -0.73 15.48 27.52 0.73 15.44 26.94 -0.34 16.77 28.21 1.15 16.65 29.70 1.05 2 0 9.46-999 ?-999 ?-999 ? CB PLM C 275 mPHE^C 171 14.43 27.59 1.55 14.65 28.01 2.44 11.99 28.14 0.95 11.60 28.80 1.89 13.10 27.11 1.16 12.60 26.11 2.19 3 0 10.13-999 ?-999 ?-999 ? C9 PLM C 275 mASN^C 172 11.47 28.25 -0.26 12.04 27.89 -1.00 9.19 27.89 -1.12 9.58 27.12 -2.03 10.15 28.84 -0.44 10.17 30.22 -1.14 2 0 11.35-999 ?-999 ?-999 ? O MLY C 132 mGLY^C 173 7.94 27.93 -0.63 7.79 28.59 0.11 7.23 25.61 -0.89 6.64 24.72 -1.51 6.89 27.07 -1.13-999.99-999.99-999.99 1 0 8.11-999 ?-999 ?-999 ? CH2 MLY C 70 mGLY^C 174 8.16 25.33 0.00 8.54 26.11 0.50 9.68 23.53 -0.77 10.30 22.47 -0.57 8.56 23.93 0.18-999.99-999.99-999.99 1 0 6.45-999 ?-999 ?-999 ? N MLY C 70 mARG^C 175 9.93 24.40 -1.78 9.30 25.17 -1.76 12.38 24.91 -2.49 12.50 26.04 -2.02 10.98 24.28 -2.80 10.47 24.90 -4.10 2 0 8.30-999 ?-999 ?-999 ? C MLY C 70 mMETC 176 13.43 24.17 -2.84 13.20 23.31 -3.29 15.39 25.44 -3.64 15.55 25.00 -4.76 14.81 24.59 -2.57 15.70 23.39 -2.38 2 0 7.70-999 ?-999 ?-999 ? C9 PLM C 275 mGLU^C 177 15.79 26.66 -3.29 15.79 26.81 -2.30 17.36 28.50 -3.78 17.69 28.44 -2.59 16.17 27.67 -4.27 14.95 28.54 -4.60 2 0 9.88-999 ?-999 ?-999 ? CE MLY C 181 mILE^C 178 18.02 29.24 -4.67 17.64 29.23 -5.60 18.80 31.17 -3.43 17.85 31.86 -3.73 19.19 29.99 -4.28 20.07 30.42 -5.49 3 0 6.34-999 ?-999 ?-999 ? N MLY C 181 mALA^C 179 19.53 31.39 -2.35 20.28 30.74 -2.22 20.32 33.51 -1.57 20.11 34.65 -1.21 19.23 32.48 -1.45 19.15 31.97 -0.01 2 0 5.69-999 ?-999 ?-999 ? N MLY C 181 mALA^C 180 21.46 33.09 -2.09 21.42 32.14 -2.42 23.57 33.38 -3.29 24.02 32.20 -3.27 22.67 33.90 -2.17 23.44 33.86 -0.84 2 0 2.41-999 ?-999 ?-999 ? N MLY C 181 mTHR^C 182 26.72 33.07 -4.35 25.81 33.01 -4.75 28.90 32.06 -4.34 28.39 30.98 -4.69 28.04 33.15 -3.77 27.98 33.00 -2.26 2 0 2.40-999 ?-999 ?-999 ? C MLY C 181 mARG^C 183 30.20 32.33 -4.43 30.49 33.17 -3.97 32.25 30.88 -4.30 32.99 30.01 -4.75 31.12 31.44 -5.15 31.71 32.16 -6.36 2 0 5.63-999 ?-999 ?-999 ? C MLY C 181 mTHR^C 184 32.40 31.39 -3.08 31.79 32.16 -2.88 32.66 30.63 -0.81 31.59 31.24 -0.56 33.39 30.85 -2.14 34.58 31.78 -1.92 2 0 4.76-999 ?-999 ?-999 ? N MLY C 187 mGLN^C 185 33.23 29.76 0.04 34.07 29.33 -0.28 32.61 30.76 2.21 31.61 31.02 2.90 32.64 29.51 1.33 33.35 28.38 2.02 2 0 4.45-999 ?-999 ?-999 ? N MLY C 187 mSER^C 186 33.67 31.54 2.19 34.41 31.19 1.62 32.58 33.69 2.61 31.89 34.16 3.49 33.73 32.80 2.95 35.01 33.58 2.63 2 0 2.40-999 ?-999 ?-999 ? N MLY C 187 mALA^C 188 29.87 32.85 1.03 30.71 33.34 0.79 28.27 32.33 2.87 27.14 32.69 3.21 28.64 32.12 1.38 28.75 30.67 1.06 2 0 2.44-999 ?-999 ?-999 ? C MLY C 187 mPHE^C 189 29.25 32.13 3.74 30.12 31.85 3.33 28.69 33.74 5.53 27.77 33.95 6.32 29.06 32.30 5.18 30.30 31.83 5.94 3 0 4.39-999 ?-999 ?-999 ? N MLY C 191 mALA^C 190 29.38 34.71 4.92 30.04 34.40 4.24 27.74 36.54 4.87 27.10 37.30 5.62 29.15 36.11 5.23 30.16 36.99 4.50 2 0 2.41-999 ?-999 ?-999 ? N MLY C 191 mLEU^C 192 25.06 34.52 4.48 25.69 35.05 3.91 23.92 34.48 6.65 22.77 34.76 7.03 24.15 33.75 5.32 24.68 32.32 5.52 3 0 2.46-999 ?-999 ?-999 ? C MLY C 191 mVAL^C 193 25.04 34.84 7.30 25.87 34.53 6.84 24.29 36.95 8.40 23.51 37.34 9.27 25.06 35.61 8.55 26.54 35.91 8.99 3 0 4.31-999 ?-999 ?-999 ? O MLY C 191 mGLU^C 194 24.50 37.63 7.28 25.14 37.22 6.64 22.30 38.69 6.88 21.50 39.48 7.38 23.83 38.88 7.05 24.47 39.56 5.85 2 0 3.52-999 ?-999 ?-999 ? O MLY C 191 mLEU^C 195 21.90 37.65 6.15 22.64 37.14 5.72 19.85 36.93 7.35 18.72 37.33 7.64 20.50 37.31 6.01 20.37 36.14 5.00 3 0 3.78-999 ?-999 ?-999 ? O MLY C 191 mALA^C 196 20.55 36.16 8.16 21.40 35.81 7.76 19.98 37.12 10.40 18.96 37.33 11.06 20.10 35.85 9.52 21.02 34.82 10.18 2 0 6.30-999 ?-999 ?-999 ? O MLY C 191 mGLN^C 197 21.01 37.96 10.41 21.81 37.65 9.89 19.76 40.05 10.80 19.10 40.53 11.70 20.98 39.21 11.12 22.15 40.05 10.72 2 0 7.73-999 ?-999 ?-999 ? O MLY C 191 mILE^C 198 19.49 40.28 9.52 20.11 39.84 8.88 17.08 40.44 9.52 16.17 41.07 10.09 18.37 41.11 9.10 18.40 41.30 7.58 3 0 8.54-999 ?-999 ?-999 ? O MLY C 191 mARG^C 199 17.00 39.14 9.26 17.79 38.78 8.75 15.60 38.43 11.22 14.45 38.56 11.63 15.85 38.36 9.69 15.96 36.92 9.20 2 0 9.73-999 ?-999 ?-999 ? O MLY C 191 mALA^C 200 16.65 38.38 12.04 17.53 38.35 11.59 15.78 39.64 14.00 15.02 39.63 14.99 16.45 38.37 13.51 17.74 38.11 14.25 2 0 11.55-999 ?-999 ?-999 ? O MLY C 132 mASP^C 201 16.05 40.74 13.29 16.72 40.63 12.56 15.69 42.42 15.06 14.84 42.94 15.78 15.39 42.01 13.59 13.88 41.87 13.30 2 0 13.21-999 ?-999 ?-999 ? O MLY C 132 mGLY^C 202 16.92 42.16 15.52 17.50 41.68 14.86 16.86 41.69 18.04 17.14 42.00 19.18 17.33 42.58 16.88-999.99-999.99-999.99 1 0 14.13-999 ?-999 ?-999 ? CH1 MLY A 148 mGLU^C 203 16.16 40.60 17.74 16.02 40.45 16.76 16.37 38.36 18.75 16.84 37.93 17.72 15.65 39.71 18.76 14.16 39.47 18.59 2 0 14.02-999 ?-999 ?-999 ? CH1 MLY A 148 mPRO^C 204 16.41 37.69 19.91 15.93 38.13 20.68 16.63 35.38 19.03 15.47 35.33 18.68 17.10 36.42 20.04 16.75 35.99 21.47 3 0 12.25-999 ?-999 ?-999 ? CG MLY A 148 mVAL^C 205 17.56 34.54 18.57 18.48 34.69 18.93 17.61 32.17 18.19 18.64 32.07 18.88 17.22 33.50 17.61 18.05 33.67 16.33 3 0 12.45-999 ?-999 ?-999 ? C MLY C 132 mPHE^C 206 16.82 31.13 17.92 15.92 31.33 17.53 17.97 29.23 16.94 17.32 29.15 15.90 17.31 29.82 18.20 16.22 28.90 18.70 3 0 12.71-999 ?-999 ?-999 ? C MLY C 132 mILE^C 207 19.22 28.79 17.06 19.59 28.87 17.99 20.44 26.82 16.13 21.10 26.49 17.14 19.98 28.26 15.93 21.24 29.12 15.63 3 0 12.31-999 ?-999 ?-999 ? O MLY C 219 mALA^C 208 20.11 25.95 15.17 19.43 26.29 14.52 21.61 24.53 13.89 21.16 24.82 12.77 20.73 24.62 15.12 19.71 23.54 15.10 2 0 11.41-999 ?-999 ?-999 ? N MLY C 219 mILE^C 209 22.87 24.16 14.08 23.12 23.96 15.03 24.07 22.59 12.69 24.40 21.85 13.61 23.78 24.05 12.94 25.07 24.85 13.13 3 0 8.20-999 ?-999 ?-999 ? N MLY C 219 mGLY^C 210 23.90 22.17 11.44 23.58 22.88 10.81 25.30 20.74 10.03 25.63 21.77 9.45 24.18 20.76 11.05-999.99-999.99-999.99 1 0 7.60-999 ?-999 ?-999 ? CD PLM C 275 mGLN^C 211 25.85 19.57 9.75 25.32 18.76 10.01 27.39 18.11 8.52 26.91 17.11 9.04 27.15 19.52 9.11 28.13 19.96 10.23 2 0 8.05-999 ?-999 ?-999 ? CD PLM C 275 mASN^C 212 28.09 18.05 7.39 28.39 18.95 7.08 29.85 16.79 6.35 30.27 17.42 5.40 28.41 16.83 6.68 27.77 16.93 5.35 2 0 8.57-999 ?-999 ?-999 ? CD PLM C 275 mGLU^C 213 30.64 16.05 7.11 30.17 15.44 7.76 32.56 17.59 6.84 33.42 17.88 6.02 32.06 16.12 6.99 32.51 15.23 5.82 2 0 10.76-999 ?-999 ?-999 ? N MLY C 219 mALA^C 214 32.02 18.51 7.64 31.23 18.19 8.17 32.45 20.50 9.11 31.84 21.58 9.30 32.55 19.88 7.70 31.84 20.75 6.66 2 0 7.41-999 ?-999 ?-999 ? N MLY C 219 mARG^C 215 33.07 19.83 10.10 33.53 19.00 9.79 33.72 21.63 11.68 33.15 22.50 12.32 33.06 20.28 11.49 33.70 19.26 12.45 2 0 5.17-999 ?-999 ?-999 ? N MLY C 219 mGLU^C 216 34.91 21.81 11.11 35.24 21.02 10.59 34.84 24.21 10.69 34.70 25.26 11.33 35.63 23.07 11.27 37.01 23.02 10.59 2 0 4.26-999 ?-999 ?-999 ? CH2 MLY C 219 mALA^C 217 34.35 24.01 9.47 34.60 23.14 9.06 32.25 25.30 9.63 31.84 26.44 9.73 33.50 24.99 8.80 33.12 24.48 7.41 2 0 4.40-999 ?-999 ?-999 ? N MLY C 219 mALA^C 218 31.65 24.28 10.22 32.09 23.39 10.10 30.77 25.37 12.23 30.01 26.29 12.53 30.44 24.53 10.99 29.67 23.22 11.33 2 0 2.48-999 ?-999 ?-999 ? N MLY C 219 mGLN^C 220 33.13 27.51 12.56 32.91 26.60 12.91 32.20 29.62 11.80 32.10 30.78 12.21 33.45 28.84 12.05 34.20 28.78 10.73 2 0 2.45-999 ?-999 ?-999 ? C MLY C 219 mLEU^C 221 31.24 28.99 11.13 31.43 28.04 10.89 29.28 30.01 12.07 28.73 31.12 12.19 30.03 29.67 10.78 29.18 28.81 9.86 3 0 4.52-999 ?-999 ?-999 ? C MLY C 219 mGLU^C 222 29.32 29.09 13.04 29.77 28.24 12.78 29.27 30.59 15.04 28.48 31.43 15.52 28.74 29.33 14.36 28.96 28.15 15.28 2 0 3.64-999 ?-999 ?-999 ? O MLY C 219 mGLU^C 223 30.60 30.73 15.07 31.10 29.96 14.67 30.79 33.16 14.91 30.46 34.16 15.55 31.24 31.92 15.63 32.77 31.83 15.59 2 0 3.99-999 ?-999 ?-999 ? O MLY C 219 mLEU^C 224 30.76 33.13 13.59 31.07 32.28 13.16 28.84 34.65 13.27 28.52 35.81 13.41 30.28 34.31 12.87 30.40 34.14 11.37 3 0 6.59-999 ?-999 ?-999 ? O MLY C 219 mLEU^C 225 28.00 33.64 13.49 28.41 32.73 13.37 26.50 34.38 15.27 25.74 35.34 15.53 26.62 33.84 13.86 25.79 32.55 13.70 3 0 7.95-999 ?-999 ?-999 ? O MLY C 219 mARG^C 226 27.27 33.77 16.18 27.71 32.94 15.86 27.71 35.81 17.59 27.05 36.52 18.34 27.43 34.31 17.54 28.50 33.57 18.33 2 0 8.32-999 ?-999 ?-999 ? O MLY C 219 mASN^C 227 28.64 36.30 16.78 29.03 35.64 16.14 28.02 38.66 16.28 27.93 39.81 16.71 29.04 37.71 16.84 30.38 37.93 16.14 2 0 10.28-999 ?-999 ?-999 ? O MLY C 219 mALA^C 228 27.24 38.16 15.34 27.33 37.17 15.21 24.90 39.01 15.13 24.17 39.97 14.94 26.33 38.97 14.57 26.32 38.46 13.15 2 0 10.67-999 ?-999 ?-999 ? O MLY C 191 mLEU^C 229 24.48 37.93 15.78 25.20 37.26 15.99 22.85 38.35 17.53 23.76 38.35 18.37 23.09 37.78 16.16 22.68 36.31 16.13 3 0 11.76-999 ?-999 ?-999 ? O MLY C 191 mPRO^C 230 21.61 38.82 17.79 20.93 38.67 17.08 21.66 38.65 20.26 21.65 37.41 20.18 21.34 39.51 19.05 19.85 39.81 18.96 3 0 9.96-999 ?-999 ?-999 ? CH1 MLY A 148 mGLU^C 231 21.99 39.33 21.36 22.05 40.32 21.21 21.01 37.91 23.09 19.85 38.35 22.86 22.24 38.71 22.65 22.51 39.78 23.72 2 0 6.71-999 ?-999 ?-999 ? CE MLY A 148 mGLY^C 232 21.27 36.75 23.72 22.24 36.54 23.84 19.86 34.81 23.15 18.93 34.04 23.34 20.22 35.87 24.17-999.99-999.99-999.99 1 0 7.22-999 ?-999 ?-999 ? N MLY A 148 mSER^C 233 20.60 34.76 22.06 21.28 35.49 21.98 20.96 32.37 21.59 21.70 32.32 22.55 20.40 33.70 21.09 21.01 34.09 19.74 2 0 9.41-999 ?-999 ?-999 ? N MLY A 148 mSER^C 234 20.58 31.30 20.94 19.97 31.49 20.17 21.62 29.22 20.09 21.17 29.40 18.97 21.02 29.97 21.29 19.80 29.21 21.76 2 0 9.75-999 ?-999 ?-999 ? CA MLY A 148 mPHE^C 235 22.60 28.36 20.34 22.79 28.24 21.32 23.50 26.21 19.64 24.25 25.89 20.54 23.32 27.65 19.29 24.67 28.30 19.05 3 0 10.12-999 ?-999 ?-999 ? O MLY C 219 mMETC 236 22.82 25.34 18.90 22.27 25.78 18.19 23.56 23.22 17.87 23.33 23.67 16.74 22.88 23.87 19.10 21.45 23.35 19.23 2 0 10.84-999 ?-999 ?-999 ? CA MLY C 219 mSER^C 237 24.38 22.20 18.09 24.55 22.03 19.06 24.16 20.16 16.79 23.79 19.51 17.74 24.98 21.41 17.00 26.39 20.93 17.36 2 0 8.86-999 ?-999 ?-999 ? N MLY C 219 mVAL^C 238 23.90 19.81 15.55 24.22 20.46 14.87 23.83 17.78 14.12 24.49 18.32 13.23 23.20 18.56 15.26 21.69 18.76 14.91 3 0 11.12-999 ?-999 ?-999 ? CD PLM C 275 mASP^C 239 23.56 16.49 14.14 23.04 16.18 14.94 23.01 15.61 11.96 21.84 15.41 12.21 24.02 15.61 13.07 24.20 14.23 13.63 2 0 10.02-999 ?-999 ?-999 ? CD PLM C 275 mILE^C 240 23.46 15.84 10.74 24.44 16.05 10.68 22.21 14.32 9.32 23.08 13.48 9.21 22.56 15.79 9.60 23.18 16.48 8.40 3 0 6.62-999 ?-999 ?-999 ? CD PLM C 275 mASP^C 241 20.92 14.02 9.30 20.34 14.78 9.58 21.13 12.15 7.67 21.29 12.85 6.68 20.38 12.70 8.91 18.88 12.88 8.60 2 0 8.10-999 ?-999 ?-999 ? CD PLM C 275 mPRO^C 242 21.62 10.91 7.75 21.48 10.46 8.63 21.52 10.34 5.28 22.16 10.53 4.24 22.29 10.27 6.60 22.45 8.81 7.04 3 0 9.05-999 ?-999 ?-999 ? C4 PLM C 275 mTHR^C 243 20.19 10.19 5.28 19.77 9.97 6.16 19.63 11.76 3.44 19.68 11.92 2.23 19.45 10.36 4.02 17.93 10.06 4.12 2 0 5.41-999 ?-999 ?-999 ? C4 PLM C 275 mLEU^C 244 19.69 12.78 4.28 19.59 12.54 5.24 21.34 14.29 3.33 21.61 15.00 2.37 19.91 14.13 3.77 19.56 15.20 4.79 3 0 4.53-999 ?-999 ?-999 ? CC PLM C 275 mALA^C 245 22.26 13.62 4.00 21.91 13.07 4.76 23.94 13.15 2.20 24.73 13.71 1.47 23.67 13.69 3.63 24.55 12.96 4.69 2 0 5.95-999 ?-999 ?-999 ? CC PLM C 275 mVAL^C 246 23.29 12.05 1.82 22.73 11.66 2.55 23.10 12.51 -0.61 23.77 12.54 -1.63 23.38 11.47 0.48 22.33 10.32 0.29 3 0 7.66-999 ?-999 ?-999 ? C6 PLM C 275 mHIS^C 247 22.09 13.35 -0.40 21.63 13.25 0.49 22.37 15.69 -1.24 22.09 16.60 -2.01 21.71 14.31 -1.40 20.19 14.43 -1.49 3 0 5.06-999 ?-999 ?-999 ? C8 PLM C 275 mSER^C 248 23.25 15.87 -0.26 23.39 15.09 0.35 25.43 17.08 -0.26 26.08 18.05 -0.69 23.93 17.16 -0.17 23.56 17.87 1.11 2 0 4.85-999 ?-999 ?-999 ? CA PLM C 275 mGLY^C 249 25.97 15.94 0.15 25.32 15.30 0.56 28.31 16.30 1.02 27.95 17.24 1.71 27.39 15.66 0.01-999.99-999.99-999.99 1 0 8.32-999 ?-999 ?-999 ? CC PLM C 275 mPRO^C 250 29.54 15.81 1.09 29.69 15.02 0.51 30.63 17.95 1.86 30.56 18.51 0.75 30.54 16.42 1.97 31.86 15.83 1.47 3 0 10.53-999 ?-999 ?-999 ? CC PLM C 275 mGLY^C 251 30.81 18.61 3.00 30.72 18.07 3.83 29.91 20.85 3.25 30.04 22.06 3.44 31.12 20.01 2.99-999.99-999.99-999.99 1 0 10.69-999 ?-999 ?-999 ? CD PLM C 275 mALA^C 252 28.73 20.23 3.25 28.79 19.25 3.07 27.32 21.37 4.96 27.75 20.66 5.86 27.47 20.96 3.48 26.24 20.17 3.01 2 0 7.15-999 ?-999 ?-999 ? CD PLM C 275 mVAL^C 253 26.69 22.52 5.17 26.41 23.00 4.33 25.03 23.63 6.44 24.70 24.38 5.53 26.44 23.05 6.48 27.49 24.15 6.87 3 0 7.16-999 ?-999 ?-999 ? CD PLM C 275 mSER^C 254 24.19 23.25 7.40 24.55 22.59 8.06 22.66 24.70 8.63 23.27 24.50 9.67 22.84 23.79 7.43 21.79 22.68 7.47 2 0 5.69-999 ?-999 ?-999 ? CD PLM C 275 mVAL^C 255 21.80 25.69 8.46 21.46 25.79 7.53 19.87 26.54 9.59 19.22 27.01 8.64 21.40 26.56 9.55 21.92 28.02 9.34 3 0 8.73-999 ?-999 ?-999 ? CD PLM C 275 mSER^C 256 19.33 25.99 10.68 20.00 25.51 11.25 17.73 27.15 12.09 18.40 27.17 13.12 17.90 26.07 11.01 17.38 24.72 11.55 2 0 9.63-999 ?-999 ?-999 ? CD PLM C 275 mALA^C 257 16.81 28.06 11.85 16.23 27.90 11.05 15.25 29.39 13.07 14.39 29.42 12.19 16.69 29.18 12.73 17.30 30.43 12.08 2 0 9.99-999 ?-999 ?-999 ? C MLY C 132 mVAL^C 258 14.98 29.51 14.36 15.74 29.29 14.96 13.80 31.37 15.37 14.62 31.64 16.25 13.65 29.95 14.82 13.05 28.97 15.84 3 0 7.80-999 ?-999 ?-999 ? C MLY C 132 mPHE^C 259 13.00 32.26 14.80 12.37 31.87 14.13 11.88 34.07 16.01 10.94 33.30 16.19 13.04 33.67 15.11 13.04 34.46 13.81 3 0 7.76-999 ?-999 ?-999 ? O MLY C 132 mALA^C 260 11.95 35.28 16.55 12.75 35.83 16.28 9.59 36.02 16.77 8.52 35.85 17.36 10.92 35.74 17.48 11.39 36.97 18.29 2 0 8.99-999 ?-999 ?-999 ? O MLY C 132 mASN^C 261 9.66 36.44 15.51 10.60 36.50 15.16 8.50 36.22 13.31 9.53 35.75 12.82 8.47 36.77 14.73 8.31 38.27 14.64 2 0 6.68-999 ?-999 ?-999 ? O MLY C 132 mGLN^C 262 7.36 36.36 12.64 6.62 36.78 13.17 7.97 36.83 10.29 8.29 37.99 10.58 7.21 35.95 11.27 5.75 35.88 10.90 2 0 4.01-999 ?-999 ?-999 ? O MLY C 132 mALA^C 263 8.27 36.22 9.14 7.88 35.30 9.07 8.55 38.21 7.59 9.30 39.21 7.65 9.08 36.84 8.07 9.26 35.84 6.89 2 0 5.39-999 ?-999 ?-999 ? O MLY C 132 mPRO^C 264 7.25 38.28 7.16 6.72 37.44 7.23 7.11 40.73 7.50 7.88 41.62 7.04 6.72 39.55 6.62 5.19 39.35 6.66 3 0 8.20-999 ?-999 ?-999 ? O MLY C 132