HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-JUN-02 1LXN COMPND HYPOTHETICAL PROTEIN MTH1187; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS; SOURCE 3 ORGANISM_TAXID: 145262; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR X.TAO,R.KHAYAT,D.CHRISTENDAT,A.SAVCHENKO,X.XU,A.EDWARDS, AUTHOR 2 C.H.ARROWSMITH,L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM AUTHOR 3 (NESG) HET MSE A 1 8 HET MSE A 41 8 HET MSE A 54 8 HET MSE B1001 8 HET MSE B1041 8 HET MSE B1054 8 HET MSE C2001 8 HET MSE C2041 8 HET MSE C2054 8 HET MSE D3001 8 HET MSE D3041 8 HET MSE D3054 8 HET SO4 B 161 5 HET SO4 D 261 5 HET SO4 C 361 5 HET SO4 A 461 5 HET SO4 C 561 5 HET SO4 D 661 5 SSBOND 1 CYS A 14 CYS D 3014 1555 1555 2.04 SSBOND 2 CYS B 1014 CYS C 2014 1555 1555 2.03 SITE 1 AC1 7 ARG A 81 ARG A 86 SER A 94 SER B1017 SITE 1 AC2 7 ARG C2081 ARG C2086 SER C2094 HOH D 40 SITE 1 AC3 8 HOH C 49 SER C2017 LEU C2018 SER C2019 SITE 1 AC4 7 SER A 17 LEU A 18 SER A 19 HOH A 482 SITE 1 AC5 3 THR C2013 CYS C2014 TYR C2021 SITE 1 AC6 3 HOH D 92 CYS D3014 TYR D3021 mMETA 1 137.15 55.85 2.60 137.83 56.49 2.96 135.60 53.91 3.11 136.21 52.87 3.37 136.13 54.89 2.07 136.72 54.10 0.90 2 0 13.08-999 ?-999 ?-999 ? O3 SO4 B 161 mILE^A 2 134.45 54.23 3.69 134.07 55.10 3.38 132.60 52.69 4.10 131.81 53.32 3.40 133.83 53.38 4.70 133.38 54.21 5.93 3 0 13.43-999 ?-999 ?-999 ? O3 SO4 B 161 mTHR^A 3 132.45 51.39 4.37 133.18 50.98 4.91 130.40 50.30 5.07 130.90 50.01 6.17 131.27 50.66 3.88 131.64 49.36 3.11 2 0 12.58-999 ?-999 ?-999 ? O3 SO4 B 161 mALA^A 4 129.09 50.30 4.86 128.81 50.52 3.93 126.84 49.51 5.43 126.56 49.55 4.23 128.18 49.99 5.95 127.97 51.24 6.81 2 0 15.29-999 ?-999 ?-999 ? O3 SO4 B 161 mGLU^A 5 126.01 49.04 6.36 126.39 49.03 7.28 123.74 49.13 7.10 124.04 49.08 8.29 124.67 48.58 6.04 124.58 47.06 6.01 2 0 17.60-999 ?-999 ?-999 ? O3 SO4 B 161 mLEU^A 6 122.59 49.63 6.66 122.46 49.59 5.67 120.22 49.64 7.37 119.75 49.53 6.24 121.62 50.21 7.58 121.57 51.72 7.38 3 0 16.94-999 ?-999 ?-999 ? O4 SO4 A 461 mTHR^A 7 119.57 49.28 8.47 120.09 49.38 9.32 117.44 49.53 9.49 117.82 49.52 10.66 118.21 48.78 8.41 118.10 47.26 8.70 2 0 13.96-999 ?-999 ?-999 ? O4 SO4 A 461 mVAL^A 8 116.39 50.24 9.08 116.24 50.20 8.09 114.23 50.25 9.97 113.56 50.22 8.94 115.55 50.99 10.00 115.35 52.44 9.53 3 0 13.41-999 ?-999 ?-999 ? O4 SO4 A 461 mILE^A 9 113.86 49.63 11.08 114.48 49.75 11.86 111.62 49.39 12.15 111.84 49.32 13.35 112.63 48.85 11.14 112.94 47.38 11.49 3 0 11.75-999 ?-999 ?-999 ? O4 SO4 A 461 mPRO^A 10 110.51 49.95 11.67 110.43 49.98 10.67 108.74 49.28 13.18 108.46 48.31 12.47 109.50 50.47 12.60 108.63 51.35 11.70 3 0 12.24-999 ?-999 ?-999 ? O4 SO4 A 461 mLEU.A 11 108.43 49.35 14.47 108.73 50.19 14.92 106.32 48.72 15.61 106.11 49.89 15.93 107.72 48.28 15.16 108.54 47.83 16.37 3 0 10.52-999 ?-999 ?-999 ? O4 SO4 D 661 mGLY.A 12 105.37 47.79 15.63 105.67 46.87 15.36 103.32 48.98 15.00 102.49 49.82 15.32 104.01 48.12 16.04-999.99-999.99-999.99 1 0 7.36-999 ?-999 ?-999 ? O2 SO4 D 661 mTHR.A 13 103.66 48.73 13.74 104.32 47.99 13.65 101.70 49.08 12.17 101.03 49.85 11.48 103.13 49.47 12.59 104.14 49.29 11.41 2 0 8.81-999 ?-999 ?-999 ? O4 SO4 D 661 mCSS.A 14 101.25 47.91 12.61 101.91 47.43 13.19 99.78 47.18 10.79 98.72 47.43 10.21 99.93 47.38 12.29 98.81 48.29 12.81 2 0 6.20-999 ?-999 ?-999 ? O4 SO4 D 661 mSER.A 15 100.87 46.72 10.19 101.65 46.62 10.81 102.27 45.71 8.54 103.31 46.19 8.99 100.94 46.41 8.77 100.89 47.68 7.92 2 0 8.42-999 ?-999 ?-999 ? O4 SO4 D 661 mTHR.A 16 102.23 44.59 7.83 101.32 44.33 7.52 104.18 44.40 6.34 105.22 43.88 5.94 103.44 43.83 7.54 103.12 42.36 7.27 2 0 6.88-999 ?-999 ?-999 ? O2 SO4 A 461 mSER.A 17 103.64 45.46 5.76 102.79 45.77 6.16 105.01 47.33 5.13 104.37 48.28 5.57 104.30 46.09 4.61 103.26 46.47 3.56 2 0 -3.60-999 ?-999 ?-999 ? O4 SO4 A 461s mLEU~A 18 106.35 47.31 5.08 106.72 46.49 4.66 107.88 49.27 4.54 108.64 50.18 4.89 107.17 48.41 5.59 108.21 47.84 6.55 3 0 -4.68-999 ?-999 ?-999 ? O4 SO4 A 461s mSER~A 19 107.65 48.99 3.26 106.99 48.25 3.12 108.21 51.24 2.18 109.18 51.91 1.81 108.30 49.72 2.17 107.78 49.22 0.83 2 0 -4.21-999 ?-999 ?-999 ? O4 SO4 A 461s mSER~A 20 107.07 51.79 2.58 106.35 51.14 2.85 107.76 53.83 3.72 108.27 54.96 3.59 106.92 53.24 2.60 105.45 53.63 2.78 2 0 7.22-999 ?-999 ?-999 ? O3 SO4 A 461 mTYR~A 21 107.91 53.09 4.81 107.43 52.21 4.79 110.19 53.55 5.51 110.93 54.49 5.81 108.72 53.56 5.93 108.53 52.67 7.15 3 0 8.98-999 ?-999 ?-999 ? O4 SO4 A 461 mVAL~A 22 110.60 52.49 4.82 109.89 51.81 4.64 112.30 53.42 3.31 113.39 54.00 3.31 111.98 52.37 4.37 112.26 50.97 3.82 3 0 8.92-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 23 111.36 53.67 2.40 110.53 53.12 2.48 111.79 56.03 2.06 112.62 56.82 1.63 111.58 54.68 1.37 110.39 54.75 0.41 2 0 10.12-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 24 111.03 56.31 3.12 110.37 55.60 3.36 112.60 57.64 4.46 113.22 58.70 4.49 111.19 57.57 3.83 110.13 57.73 4.91 2 0 12.71-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 25 113.07 56.52 4.99 112.46 55.73 4.93 115.45 56.78 4.52 116.37 57.57 4.74 114.40 56.48 5.59 114.68 55.12 6.22 2 0 13.78-999 ?-999 ?-999 ? O4 SO4 A 461 mVAL~A 26 115.31 56.14 3.36 114.51 55.54 3.30 116.21 57.76 1.74 117.25 58.36 1.42 116.26 56.34 2.27 116.00 55.35 1.11 3 0 14.33-999 ?-999 ?-999 ? O4 SO4 A 461 mGLU~A 27 115.01 58.32 1.66 114.25 57.73 1.96 115.62 60.63 2.06 116.19 61.62 1.58 114.83 59.67 1.17 113.34 60.05 1.19 2 0 16.07-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 28 115.65 60.35 3.36 115.14 59.53 3.63 117.89 61.02 4.10 118.65 61.98 4.20 116.39 61.20 4.30 116.00 60.86 5.73 2 0 18.38-999 ?-999 ?-999 ? O4 SO4 A 461 mLEU~A 29 118.30 59.78 3.81 117.55 59.12 3.78 120.25 60.17 2.36 121.38 60.66 2.38 119.70 59.43 3.57 119.84 57.92 3.29 3 0 19.03-999 ?-999 ?-999 ? O4 SO4 A 461 mLYS~A 30 119.45 60.21 1.31 118.57 59.76 1.46 120.27 62.31 0.18 120.94 62.82 -0.71 119.82 60.86 0.05 118.64 60.80 -0.93 2 0 20.10-999 ?-999 ?-999 ? O4 SO4 A 461 mLYS.A 31 119.89 62.96 1.27 119.36 62.43 1.92 121.67 64.57 1.99 122.19 65.69 1.95 120.26 64.36 1.47 119.26 65.03 2.42 2 0 23.02-999 ?-999 ?-999 ? O4 SO4 A 461 mLEU.A 32 122.30 63.51 2.49 121.77 62.67 2.47 124.66 63.21 1.94 124.29 62.65 0.91 123.66 63.61 3.01 123.84 62.74 4.26 3 0 24.73-999 ?-999 ?-999 ? O4 SO4 A 461 mASN.A 33 125.94 63.50 2.17 126.12 63.94 3.05 127.44 61.72 1.26 128.62 61.46 1.50 126.96 63.17 1.19 128.14 64.13 1.33 2 0 24.27-999 ?-999 ?-999 ? O3 SO4 B 161 mVAL.A 34 126.53 60.78 1.06 125.60 61.14 0.89 126.30 58.68 -0.16 125.35 59.17 -0.78 126.86 59.37 1.08 126.27 58.64 2.31 3 0 21.20-999 ?-999 ?-999 ? O3 SO4 B 161 mARG^A 35 126.88 57.55 -0.54 127.68 57.29 0.01 125.60 55.64 -1.03 125.98 55.16 0.04 126.37 56.79 -1.66 127.51 56.25 -2.53 2 0 19.50-999 ?-999 ?-999 ? O3 SO4 B 161 mTYR^A 36 124.53 55.20 -1.66 124.31 55.67 -2.52 123.29 53.15 -2.17 123.28 53.47 -3.36 123.75 54.11 -1.09 122.54 54.67 -0.33 3 0 19.40-999 ?-999 ?-999 ? O4 SO4 A 461 mGLU^A 37 122.90 51.96 -1.74 122.98 51.83 -0.75 121.39 50.11 -1.85 121.73 49.51 -0.83 122.40 50.93 -2.64 123.55 50.04 -3.12 2 0 17.16-999 ?-999 ?-999 ? O1 SO4 A 461 mILE^A 38 120.14 50.12 -2.32 120.01 50.67 -3.14 119.25 47.88 -1.96 119.32 47.48 -3.12 119.08 49.37 -1.66 117.70 49.84 -2.18 3 0 13.43-999 ?-999 ?-999 ? O1 SO4 A 461 mSER^A 39 119.34 47.06 -0.91 119.29 47.51 -0.02 118.30 44.91 -0.41 117.52 45.53 0.32 119.48 45.61 -1.07 120.79 45.10 -0.44 2 0 13.09-999 ?-999 ?-999 ? O1 SO4 A 461 mGLY.A 40 118.18 43.61 -0.64 118.89 43.21 -1.22 116.95 42.80 1.43 115.88 42.49 1.94 117.06 42.87 -0.09-999.99-999.99-999.99 1 0 10.87-999 ?-999 ?-999 ? O1 SO4 A 461 mMETA 41 118.03 43.09 2.14 118.84 43.35 1.61 118.42 44.28 4.34 118.66 44.25 5.54 118.00 43.01 3.61 118.88 41.85 4.08 2 0 12.23-999 ?-999 ?-999 ? O4 SO4 A 461 mGLY^A 42 118.49 45.40 3.61 118.25 45.28 2.65 119.60 47.52 3.18 119.93 47.03 2.09 118.89 46.66 4.21-999.99-999.99-999.99 1 0 12.85-999 ?-999 ?-999 ? O4 SO4 A 461 mTHR^A 43 119.83 48.79 3.50 119.52 49.06 4.41 122.03 49.73 2.78 122.51 49.95 3.89 120.51 49.69 2.57 119.94 51.12 2.68 2 0 14.68-999 ?-999 ?-999 ? O4 SO4 A 461 mLEU^A 44 122.77 49.49 1.70 122.23 49.31 0.88 124.70 50.96 1.59 124.09 51.74 0.87 124.23 49.51 1.72 124.76 48.66 0.57 3 0 17.18-999 ?-999 ?-999 ? O3 SO4 B 161 mLEU^A 45 125.78 51.31 2.27 126.20 50.57 2.80 127.80 52.77 2.07 128.54 51.85 2.43 126.29 52.67 2.22 125.91 53.42 3.50 3 0 17.07-999 ?-999 ?-999 ? O3 SO4 B 161 mGLU^A 46 128.24 53.90 1.53 127.51 54.52 1.24 129.77 55.67 1.79 128.98 56.52 1.36 129.66 54.21 1.38 130.13 54.05 -0.07 2 0 15.51-999 ?-999 ?-999 ? O3 SO4 B 161 mALA^A 47 130.73 55.96 2.66 131.29 55.17 2.94 132.41 57.61 3.19 133.23 56.69 3.22 130.92 57.31 3.15 130.31 57.46 4.54 2 0 17.57-999 ?-999 ?-999 ? O3 SO4 B 161 mGLU.A 48 132.76 58.90 3.19 131.98 59.53 3.16 134.64 59.48 4.68 135.84 59.51 4.92 134.15 59.32 3.24 134.33 60.64 2.50 2 0 18.04-999 ?-999 ?-999 ? O3 SO4 B 161 mASP~A 49 133.72 59.62 5.62 132.77 59.61 5.29 132.97 59.35 7.94 131.81 59.30 7.53 134.10 59.77 7.01 134.54 61.21 7.30 2 0 19.64-999 ?-999 ?-999 ? O3 SO4 B 161 mLEU~A 50 133.31 59.06 9.18 134.29 59.16 9.38 131.27 59.64 10.49 130.12 59.26 10.74 132.33 58.61 10.16 133.04 58.17 11.44 3 0 20.73-999 ?-999 ?-999 ? O3 SO4 B 161 mASP~A 51 131.63 60.92 10.48 132.59 61.08 10.26 129.48 61.94 9.78 128.34 61.93 10.21 130.66 61.97 10.76 131.33 63.36 10.74 2 0 24.28-999 ?-999 ?-999 ? O3 SO4 B 161 mGLU~A 52 129.76 61.94 8.47 130.74 61.95 8.26 127.80 60.69 7.65 126.57 60.80 7.62 128.69 61.91 7.47 129.24 61.87 6.04 2 0 23.70-999 ?-999 ?-999 ? O3 SO4 B 161 mLEU~A 53 128.43 59.53 7.82 129.43 59.59 7.80 126.73 58.40 9.20 125.55 58.10 9.06 127.69 58.29 8.01 128.65 57.12 8.21 3 0 21.63-999 ?-999 ?-999 ? O3 SO4 B 161 mMETA 54 127.24 58.83 10.35 128.21 59.05 10.33 125.24 59.95 11.28 124.11 59.72 11.72 126.39 58.96 11.54 127.19 59.42 12.76 2 0 24.43-999 ?-999 ?-999 ? O3 SO4 B 161 mGLU~A 55 125.53 61.04 10.60 126.49 61.13 10.32 123.45 61.39 9.36 122.26 61.64 9.51 124.49 62.02 10.30 125.08 63.28 9.65 2 0 25.70-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 56 123.90 60.59 8.41 124.89 60.47 8.38 122.10 58.93 8.22 120.90 58.81 7.96 122.97 59.95 7.48 123.72 59.27 6.34 2 0 22.47-999 ?-999 ?-999 ? O4 SO4 A 461 mVAL~A 57 122.70 58.20 9.15 123.68 58.39 9.27 120.96 57.87 10.86 119.83 57.39 10.98 121.98 57.20 9.94 122.95 56.31 10.76 3 0 20.94-999 ?-999 ?-999 ? O4 SO4 A 461 mLYS~A 58 121.35 58.96 11.51 122.30 59.24 11.35 119.25 60.19 11.57 118.10 60.08 11.98 120.42 59.67 12.39 121.10 60.85 13.10 2 0 22.36-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 59 119.55 60.74 10.40 120.53 60.75 10.19 117.51 60.19 9.11 116.30 60.42 9.13 118.52 61.27 9.53 119.15 61.90 8.30 2 0 21.05-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 60 118.02 59.02 8.73 119.02 58.96 8.78 116.27 57.48 9.46 115.07 57.30 9.29 117.16 57.93 8.30 118.00 56.76 7.79 2 0 17.41-999 ?-999 ?-999 ? O4 SO4 A 461 mHIS~A 61 116.88 57.31 10.63 117.86 57.49 10.61 115.03 57.88 12.16 113.89 57.47 12.40 116.16 56.90 11.83 117.14 56.83 13.01 3 0 17.85-999 ?-999 ?-999 ? O4 SO4 A 461 mGLU~A 62 115.35 59.18 12.17 116.31 59.35 11.94 113.23 60.29 11.48 112.10 60.57 11.85 114.38 60.23 12.48 115.07 61.60 12.52 2 0 19.59-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 63 113.53 60.05 10.20 114.49 59.83 10.03 111.42 59.06 9.42 110.25 59.30 9.13 112.51 60.10 9.17 113.13 59.88 7.78 2 0 17.10-999 ?-999 ?-999 ? O4 SO4 A 461 mVAL~A 64 111.80 57.90 9.95 112.78 57.83 10.14 109.95 57.24 11.41 108.75 56.93 11.44 110.82 56.86 10.22 111.52 55.51 10.47 3 0 14.52-999 ?-999 ?-999 ? O4 SO4 A 461 mLEU~A 65 110.54 57.92 12.39 111.51 58.09 12.27 108.81 59.47 13.05 107.64 59.49 13.41 109.76 58.37 13.54 110.68 58.93 14.63 3 0 17.48-999 ?-999 ?-999 ? O4 SO4 A 461 mGLN~A 66 109.33 60.37 12.22 110.29 60.24 12.00 107.39 60.93 10.83 106.32 61.52 10.76 108.51 61.46 11.69 109.35 62.44 10.86 2 0 18.54-999 ?-999 ?-999 ? O4 SO4 A 461 mALA~A 67 107.66 59.81 10.16 108.58 59.46 10.31 105.50 58.66 10.10 104.47 58.31 9.54 106.69 59.17 9.29 107.36 58.01 8.54 2 0 15.19-999 ?-999 ?-999 ? O4 SO4 A 461 mGLY.A 68 105.65 58.60 11.42 106.55 58.88 11.77 104.79 56.94 13.16 103.90 56.57 13.93 104.55 58.14 12.25-999.99-999.99-999.99 1 0 16.19-999 ?-999 ?-999 ? O4 SO4 A 461 mSER.A 69 105.97 56.34 13.08 106.60 56.74 12.42 106.59 55.60 15.36 107.33 56.55 15.58 106.26 55.19 13.93 107.43 54.39 13.35 2 0 14.61-999 ?-999 ?-999 ? O2 SO4 D 661 mASP.A 70 106.03 54.87 16.32 105.45 54.12 15.98 107.39 54.30 18.32 107.75 54.46 19.49 106.26 55.14 17.73 104.98 54.89 18.53 2 0 12.12-999 ?-999 ?-999 ? O3 SO4 D 261 mARG^A 71 107.95 53.40 17.51 107.54 53.35 16.60 109.90 52.13 16.77 109.44 51.40 15.89 109.06 52.56 17.96 108.54 51.33 18.71 2 0 10.95-999 ?-999 ?-999 ? O3 SO4 D 261 mVAL^A 72 111.15 52.59 16.74 111.40 53.17 17.52 113.24 51.43 16.12 113.93 51.78 17.08 112.04 52.25 15.65 112.52 53.53 14.92 3 0 13.63-999 ?-999 ?-999 ? O2 SO4 D 261 mTYR^A 73 113.47 50.32 15.43 112.81 50.16 14.69 115.57 49.57 14.58 115.33 49.10 13.46 114.56 49.41 15.72 114.06 47.98 15.76 3 0 13.62-999 ?-999 ?-999 ? O2 SO4 D 261 mTHR^A 74 116.69 50.22 14.87 116.77 50.51 15.82 119.00 49.71 14.06 119.53 49.63 15.17 117.69 50.47 13.85 117.99 51.98 13.76 2 0 17.11-999 ?-999 ?-999 ? O2 SO4 D 261 mTHR^A 75 119.50 49.16 12.96 118.95 49.32 12.14 121.72 49.01 11.98 121.37 49.36 10.85 120.73 48.40 12.97 120.47 46.92 12.59 2 0 18.49-999 ?-999 ?-999 ? O4 SO4 A 461 mLEU^A 76 122.96 49.15 12.43 123.10 48.85 13.37 125.26 48.85 11.73 125.71 48.56 12.83 124.01 49.71 11.59 124.34 51.14 12.03 3 0 20.64-999 ?-999 ?-999 ? O4 SO4 A 461 mLYS^A 77 125.79 48.41 10.59 125.29 48.67 9.77 128.03 48.47 9.83 127.75 48.97 8.74 127.01 47.62 10.57 126.83 46.31 9.80 2 0 17.51-999 ?-999 ?-999 ? O2 SO4 B 161 mILE^A 78 129.20 48.65 10.43 129.29 48.20 11.31 131.50 48.62 9.58 132.01 47.95 10.50 130.24 49.45 9.81 130.63 50.66 10.70 3 0 15.70-999 ?-999 ?-999 ? O2 SO4 B 161 mASP^A 79 132.00 48.65 8.35 131.46 49.18 7.70 134.20 49.07 7.65 134.15 49.62 6.55 133.23 47.95 8.01 133.02 47.02 6.81 2 0 12.04-999 ?-999 ?-999 ? O2 SO4 B 161 mASP^A 80 135.07 49.43 8.59 135.01 48.89 9.43 137.42 49.96 8.17 138.10 49.60 9.13 136.01 50.51 8.37 135.97 51.45 9.58 2 0 12.63-999 ?-999 ?-999 ? O3 SO4 B 161 mARG^A 81 137.85 49.89 6.91 137.20 50.22 6.22 140.11 50.50 6.22 139.91 51.19 5.22 139.17 49.37 6.60 139.09 48.34 5.47 2 0 -9.68-999 ?-999 ?-999 ? O4 SO4 B 161s mARG.A 82 141.16 50.68 7.02 141.21 50.01 7.77 143.41 51.40 6.05 144.15 52.30 5.66 142.13 51.74 6.82 142.51 52.35 8.18 2 0 11.33-999 ?-999 ?-999 ? O4 SO4 B 161 mASP.A 83 143.69 50.11 5.84 143.03 49.46 6.21 144.64 49.44 3.65 145.52 48.95 2.94 144.91 49.75 5.12 145.62 48.56 5.79 2 0 9.27-999 ?-999 ?-999 ? O4 SO4 B 161 mALA.A 84 143.43 49.74 3.19 142.82 50.13 3.88 141.74 50.22 1.49 140.89 50.34 2.36 143.06 49.52 1.79 142.93 48.02 1.51 2 0 7.33-999 ?-999 ?-999 ? O4 SO4 B 161 mASP.A 85 141.60 50.68 0.25 142.38 50.52 -0.34 139.48 50.32 -0.84 139.80 49.81 -1.91 140.38 51.36 -0.18 140.72 52.47 -1.18 2 0 8.75-999 ?-999 ?-999 ? O3 SO4 B 161 mARG.A 86 138.36 50.01 -0.20 138.21 50.51 0.65 135.99 49.47 -0.69 135.43 49.63 0.39 137.45 49.02 -0.74 137.58 47.70 0.04 2 0 -6.78-999 ?-999 ?-999 ? O3 SO4 B 161s mGLY~A 87 135.40 49.67 -1.85 135.97 49.54 -2.66 133.16 48.78 -1.92 133.70 47.67 -1.92 134.00 50.05 -1.91-999.99-999.99-999.99 1 0 9.45-999 ?-999 ?-999 ? O3 SO4 B 161 mLEU~A 88 131.84 48.93 -1.93 131.54 49.89 -1.93 131.24 46.84 -3.09 131.37 45.63 -2.88 130.93 47.80 -1.94 129.47 48.29 -2.04 3 0 10.30-999 ?-999 ?-999 ? O3 SO4 B 161 mARG~A 89 131.37 47.39 -4.29 131.24 48.38 -4.31 133.01 45.85 -5.34 133.10 44.66 -5.63 131.67 46.59 -5.48 131.70 47.48 -6.73 2 0 10.17-999 ?-999 ?-999 ? O3 SO4 B 161 mASP~A 90 134.04 46.57 -4.91 133.83 47.53 -4.71 135.29 44.73 -3.85 135.90 43.71 -4.15 135.37 45.97 -4.73 136.35 46.95 -4.09 2 0 6.79-999 ?-999 ?-999 ? O3 SO4 B 161 mLYS~A 91 134.54 44.83 -2.76 134.10 45.72 -2.64 133.68 42.54 -2.45 134.01 41.39 -2.19 134.41 43.72 -1.82 133.69 44.18 -0.55 2 0 5.58-999 ?-999 ?-999 ? O3 SO4 B 161 mVAL~A 92 132.67 42.83 -3.26 132.48 43.80 -3.38 132.85 41.05 -4.90 132.94 39.83 -4.89 131.92 41.76 -3.91 130.68 42.31 -4.67 3 0 8.51-999 ?-999 ?-999 ? O3 SO4 B 161 mGLU~A 93 133.54 41.82 -5.72 133.39 42.80 -5.60 135.63 40.49 -6.11 136.11 39.52 -6.69 134.45 41.25 -6.72 134.98 42.35 -7.65 2 0 8.10-999 ?-999 ?-999 ? O3 SO4 B 161 mSER~A 94 136.10 40.91 -4.93 135.63 41.71 -4.56 136.81 38.81 -3.88 137.59 37.88 -3.99 137.21 40.22 -4.29 137.69 40.98 -3.05 2 0 -4.99-999 ?-999 ?-999 ? O3 SO4 B 161s mVAL~A 95 135.58 38.67 -3.39 135.05 39.52 -3.34 134.82 36.48 -4.18 135.24 35.32 -4.20 135.07 37.38 -2.97 133.76 37.53 -2.17 3 0 7.15-999 ?-999 ?-999 ? O1 SO4 B 161 mLYS~A 96 134.17 37.03 -5.20 133.90 37.99 -5.05 135.14 35.76 -7.07 135.19 34.62 -7.50 133.87 36.27 -6.41 133.09 37.13 -7.41 2 0 10.00-999 ?-999 ?-999 ? O1 SO4 B 161 mGLU~A 97 136.16 36.60 -7.13 135.98 37.50 -6.72 138.05 35.02 -7.03 138.73 34.21 -7.65 137.44 36.23 -7.73 138.40 37.42 -7.66 2 0 8.80-999 ?-999 ?-999 ? O1 SO4 B 161 mLYS~A 98 137.78 34.89 -5.73 137.19 35.60 -5.34 137.47 32.51 -5.05 137.88 31.45 -4.57 138.32 33.77 -4.96 138.52 34.19 -3.50 2 0 8.45-999 ?-999 ?-999 ? O1 SO4 B 161 mILE~A 99 136.29 32.62 -5.65 136.06 33.54 -5.98 135.75 30.76 -7.12 136.65 29.94 -7.18 135.42 31.46 -5.80 133.92 31.84 -5.83 3 0 11.87-999 ?-999 ?-999 ? O1 SO4 B 161 mMETB1001 108.90 31.27 1.06 108.20 30.61 1.34 110.54 33.00 1.81 110.01 34.03 2.22 109.93 32.22 0.65 109.36 33.21 -0.37 2 0 13.35-999 ?-999 ?-999 ? O1 SO4 A 461 mILE^B1002 111.67 32.52 2.33 112.00 31.68 1.92 113.53 33.98 2.91 114.31 33.47 2.12 112.32 33.22 3.43 112.78 32.24 4.52 3 0 13.80-999 ?-999 ?-999 ? O1 SO4 A 461 mTHR^B1003 113.67 35.22 3.35 112.96 35.52 3.99 115.73 36.27 4.11 115.29 36.46 5.24 114.78 36.05 2.92 114.25 37.38 2.34 2 0 12.75-999 ?-999 ?-999 ? O1 SO4 A 461 mALA^B1004 117.03 36.23 3.85 117.27 36.08 2.89 119.35 36.94 4.45 119.62 37.03 3.26 118.00 36.40 4.92 118.20 35.07 5.64 2 0 15.44-999 ?-999 ?-999 ? O1 SO4 A 461 mGLU^B1005 120.19 37.30 5.42 119.81 37.20 6.34 122.51 37.08 6.09 122.27 36.98 7.30 121.54 37.78 5.15 121.65 39.30 5.34 2 0 17.68-999 ?-999 ?-999 ? O4 SO4 A 461 mLEU^B1006 123.62 36.61 5.53 123.70 36.79 4.55 126.00 36.51 6.22 126.50 36.79 5.13 124.61 35.90 6.31 124.68 34.44 5.84 3 0 17.11-999 ?-999 ?-999 ? O2 SO4 B 161 mTHR^B1007 126.61 36.72 7.38 126.08 36.48 8.19 128.79 36.33 8.30 128.46 36.12 9.47 127.96 37.24 7.40 128.02 38.69 7.95 2 0 14.20-999 ?-999 ?-999 ? O2 SO4 B 161 mVAL^B1008 129.84 35.75 7.72 129.95 35.97 6.75 132.06 35.59 8.53 132.70 35.83 7.51 130.73 34.86 8.46 130.91 33.52 7.75 3 0 13.45-999 ?-999 ?-999 ? O2 SO4 B 161 mILE^B1009 132.47 35.95 9.74 131.87 35.67 10.49 134.74 36.01 10.78 134.55 35.90 11.99 133.71 36.69 9.89 133.42 38.09 10.44 3 0 11.78-999 ?-999 ?-999 ? O2 SO4 B 161 mPRO^B1010 135.85 35.56 10.18 135.89 35.71 9.19 137.67 35.96 11.74 137.94 37.05 11.24 136.91 34.90 10.95 137.76 34.24 9.87 3 0 12.14-999 ?-999 ?-999 ? O2 SO4 B 161 mLEU.B1011 137.99 35.65 12.99 137.71 34.74 13.29 140.10 36.10 14.18 140.33 34.89 14.25 138.70 36.60 13.84 137.90 36.85 15.12 3 0 10.49-999 ?-999 ?-999 ? O1 SO4 C 561 mGLY.B1012 141.02 37.03 14.38 140.70 37.97 14.28 143.14 35.98 13.58 144.04 35.19 13.84 142.40 36.69 14.70-999.99-999.99-999.99 1 0 7.27-999 ?-999 ?-999 ? O1 SO4 C 561 mTHR.B1013 142.79 36.29 12.33 142.07 36.98 12.26 144.80 36.23 10.81 145.47 35.71 9.92 143.43 35.65 11.18 142.52 35.74 9.93 2 0 9.12-999 ?-999 ?-999 ? O4 SO4 C 561 mCSS.B1014 145.19 37.29 11.49 144.54 37.59 12.18 146.59 38.47 9.81 147.67 38.43 9.21 146.47 37.97 11.24 147.67 37.06 11.55 2 0 6.15-999 ?-999 ?-999 ? O4 SO4 C 561 mSER.B1015 145.48 38.97 9.28 144.69 38.93 9.88 144.12 40.24 7.78 143.07 39.69 8.14 145.44 39.51 7.93 145.51 38.38 6.90 2 0 8.49-999 ?-999 ?-999 ? O4 SO4 C 561 mTHR.B1016 144.16 41.46 7.26 145.08 41.78 7.01 142.18 41.91 5.80 141.12 42.48 5.54 142.95 42.25 7.08 143.23 43.76 7.11 2 0 6.84-999 ?-999 ?-999 ? O4 SO4 B 161 mSER.B1017 142.73 41.00 5.00 143.61 40.65 5.31 141.37 39.26 4.10 142.02 38.24 4.34 142.07 40.57 3.77 143.09 40.33 2.65 2 0 -3.51-999 ?-999 ?-999 ? O2 SO4 B 161s mLEU~B1018 140.04 39.28 4.13 139.64 40.17 3.89 138.52 37.44 3.30 137.76 36.50 3.49 139.25 38.10 4.47 138.23 38.47 5.55 3 0 -4.64-999 ?-999 ?-999 ? O2 SO4 B 161s mSER~B1019 138.77 37.92 2.09 139.43 38.67 2.08 138.14 35.88 0.68 137.12 35.30 0.30 138.11 37.39 0.89 138.67 38.07 -0.35 2 0 -4.08-999 ?-999 ?-999 ? O2 SO4 B 161s mSER~B1020 139.28 35.25 0.89 140.04 35.84 1.19 138.55 33.03 1.68 138.04 31.96 1.36 139.39 33.81 0.68 140.85 33.36 0.77 2 0 7.21-999 ?-999 ?-999 ? O2 SO4 B 161 mTYR~B1021 138.42 33.57 2.88 138.91 34.43 3.00 136.14 33.07 3.57 135.37 32.11 3.71 137.62 32.94 3.92 137.86 33.64 5.26 3 0 8.92-999 ?-999 ?-999 ? O2 SO4 B 161 mVAL~B1022 135.73 34.26 3.15 136.45 34.96 3.11 134.00 33.62 1.58 132.93 33.03 1.53 134.35 34.50 2.78 134.09 35.99 2.44 3 0 8.83-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1023 134.93 33.53 0.63 135.76 34.06 0.80 134.46 31.26 -0.13 133.56 30.60 -0.65 134.71 32.70 -0.56 135.93 32.76 -1.49 2 0 9.96-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1024 135.24 30.78 0.83 135.93 31.42 1.18 133.67 29.24 1.89 133.04 28.20 1.71 135.08 29.42 1.33 136.12 29.13 2.41 2 0 12.59-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1025 133.17 30.28 2.56 133.78 31.06 2.63 130.77 30.15 2.03 129.83 29.37 2.12 131.82 30.24 3.13 131.58 31.48 3.98 2 0 13.71-999 ?-999 ?-999 ? O2 SO4 B 161 mVAL~B1026 130.95 30.94 0.99 131.77 31.52 1.04 130.06 29.65 -0.91 129.02 29.19 -1.39 130.02 30.96 -0.13 130.33 32.14 -1.08 3 0 14.21-999 ?-999 ?-999 ? O2 SO4 B 161 mGLU~B1027 131.24 29.06 -1.04 132.01 29.54 -0.62 130.50 26.74 -1.06 129.93 25.87 -1.72 131.36 27.79 -1.75 132.82 27.32 -1.79 2 0 16.02-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1028 130.39 26.82 0.26 130.91 27.57 0.68 128.12 26.12 0.64 127.32 25.18 0.60 129.58 25.88 1.01 129.77 26.06 2.51 2 0 18.38-999 ?-999 ?-999 ? O2 SO4 B 161 mLEU~B1029 127.77 27.38 0.37 128.51 28.05 0.46 126.17 27.13 -1.41 125.08 26.64 -1.72 126.40 27.70 -0.02 126.19 29.22 -0.04 3 0 19.06-999 ?-999 ?-999 ? O2 SO4 B 161 mLYS~B1030 127.20 27.20 -2.24 128.02 27.63 -1.87 126.97 25.16 -3.60 126.25 24.61 -4.43 127.11 26.68 -3.60 128.34 27.07 -4.41 2 0 19.81-999 ?-999 ?-999 ? O2 SO4 B 161 mLYS~B1031 127.65 24.48 -2.67 128.21 25.04 -2.06 126.09 22.66 -2.45 125.56 21.86 -3.23 127.56 23.02 -2.60 128.36 22.45 -1.42 2 0 22.16-999 ?-999 ?-999 ? O2 SO4 B 161 mLEU~B1032 125.43 23.24 -1.45 125.97 23.81 -0.84 123.51 23.80 -2.51 124.31 24.43 -3.19 124.00 22.99 -1.32 123.43 23.61 -0.03 3 0 24.21-999 ?-999 ?-999 ? O2 SO4 B 161 mASN.B1033 122.22 23.78 -2.81 121.64 23.22 -2.22 120.95 25.71 -3.39 119.73 25.77 -3.56 121.78 24.58 -3.94 120.99 23.72 -4.92 2 0 25.03-999 ?-999 ?-999 ? O2 SO4 B 161 mVAL.B1034 121.64 26.62 -2.70 122.62 26.43 -2.66 121.07 28.97 -2.99 122.07 29.19 -3.69 121.01 27.77 -2.07 121.74 28.14 -0.75 3 0 22.67-999 ?-999 ?-999 ? O1 SO4 A 461 mARG^B1035 119.99 29.75 -3.02 119.23 29.44 -2.45 120.66 32.01 -3.00 120.22 32.34 -1.90 119.96 30.95 -3.84 118.52 31.40 -4.11 2 0 19.82-999 ?-999 ?-999 ? O1 SO4 A 461 mTYR^B1036 121.76 32.55 -3.51 122.03 32.21 -4.41 122.89 34.71 -3.68 122.92 34.59 -4.90 122.49 33.56 -2.77 123.73 32.95 -2.10 3 0 19.41-999 ?-999 ?-999 ? O2 SO4 B 161 mGLU^B1037 123.20 35.84 -3.05 123.12 35.79 -2.05 124.65 37.72 -2.86 124.32 38.19 -1.77 123.62 37.03 -3.76 122.42 37.95 -3.99 2 0 17.37-999 ?-999 ?-999 ? O3 SO4 B 161 mILE^B1038 125.89 37.76 -3.33 126.01 37.32 -4.22 126.83 39.90 -2.66 126.83 40.47 -3.75 126.97 38.38 -2.58 128.34 37.98 -3.17 3 0 13.63-999 ?-999 ?-999 ? O3 SO4 B 161 mSER^B1039 126.71 40.55 -1.50 126.70 39.96 -0.70 127.83 42.52 -0.71 128.53 41.76 -0.04 126.60 42.01 -1.46 125.32 42.45 -0.73 2 0 13.21-999 ?-999 ?-999 ? O3 SO4 B 161 mGLY.B1040 128.09 43.82 -0.82 127.44 44.34 -1.37 129.33 44.23 1.36 130.41 44.39 1.92 129.25 44.39 -0.15-999.99-999.99-999.99 1 0 10.69-999 ?-999 ?-999 ? O3 SO4 B 161 mMETB1041 128.23 43.90 2.02 127.41 43.78 1.45 127.83 42.38 3.98 127.59 42.20 5.18 128.25 43.75 3.48 127.36 44.81 4.14 2 0 12.34-999 ?-999 ?-999 ? O3 SO4 B 161 mGLY^B1042 127.73 41.41 3.08 127.95 41.68 2.14 126.61 39.37 2.36 126.29 39.98 1.34 127.33 40.08 3.48-999.99-999.99-999.99 1 0 12.99-999 ?-999 ?-999 ? O2 SO4 B 161 mTHR^B1043 126.33 38.08 2.54 126.62 37.71 3.42 124.14 37.22 1.73 123.69 36.79 2.80 125.65 37.33 1.50 126.28 35.93 1.35 2 0 14.86-999 ?-999 ?-999 ? O2 SO4 B 161 mLEU^B1044 123.37 37.62 0.73 123.88 37.95 -0.06 121.44 36.20 0.41 121.97 35.60 -0.53 121.92 37.58 0.80 121.33 38.65 -0.13 3 0 17.25-999 ?-999 ?-999 ? O1 SO4 A 461 mLEU^B1045 120.44 35.68 1.12 120.09 36.29 1.83 118.39 34.28 0.69 117.66 35.08 1.26 119.91 34.34 0.85 120.28 33.39 1.99 3 0 17.27-999 ?-999 ?-999 ? O1 SO4 A 461 mGLU^B1046 117.94 33.29 -0.08 118.67 32.76 -0.52 116.40 31.54 0.03 117.14 30.73 -0.54 116.52 33.03 -0.27 116.07 33.31 -1.71 2 0 15.70-999 ?-999 ?-999 ? O1 SO4 A 461 mALA^B1047 115.50 31.18 0.94 114.98 31.94 1.33 113.86 29.36 1.27 112.97 30.18 1.51 115.33 29.78 1.30 115.90 29.53 2.69 2 0 17.77-999 ?-999 ?-999 ? O1 SO4 A 461 mGLU.B1048 113.64 28.08 0.98 114.47 27.55 0.82 111.70 27.34 2.31 110.50 27.49 2.50 112.29 27.52 0.92 112.32 26.17 0.20 2 0 18.54-999 ?-999 ?-999 ? O1 SO4 A 461 mASP~B1049 112.55 27.02 3.28 113.50 26.93 2.98 113.25 27.04 5.63 114.40 27.20 5.21 112.10 26.82 4.65 111.52 25.41 4.81 2 0 19.78-999 ?-999 ?-999 ? O1 SO4 A 461 mLEU~B1050 112.94 27.05 6.92 111.98 26.90 7.12 115.08 26.22 7.99 116.24 26.57 8.19 113.96 27.27 7.94 113.33 27.39 9.33 3 0 21.05-999 ?-999 ?-999 ? O2 SO4 A 461 mASP~B1051 114.73 24.95 7.83 113.75 24.79 7.68 116.81 24.10 6.83 117.99 23.92 7.11 115.73 23.89 7.88 115.09 22.51 7.69 2 0 24.59-999 ?-999 ?-999 ? O1 SO4 A 461 mGLU~B1052 116.39 24.47 5.63 115.40 24.58 5.56 118.27 25.85 4.89 119.46 25.81 4.60 117.32 24.70 4.53 116.55 25.05 3.26 2 0 23.63-999 ?-999 ?-999 ? O1 SO4 A 461 mLEU~B1053 117.71 26.88 5.51 116.73 26.78 5.68 119.48 27.69 7.01 120.64 28.07 6.95 118.49 28.04 5.91 117.55 29.15 6.39 3 0 21.82-999 ?-999 ?-999 ? O1 SO4 A 461 mMETB1054 119.01 26.97 8.03 118.04 26.72 7.95 121.04 25.73 8.70 122.15 25.88 9.21 119.86 26.58 9.15 119.04 25.82 10.19 2 0 24.80-999 ?-999 ?-999 ? O1 SO4 A 461 mGLU~B1055 120.80 24.83 7.75 119.86 24.80 7.40 122.86 24.75 6.42 124.07 24.50 6.49 121.87 23.97 7.27 121.31 22.79 6.49 2 0 25.68-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1056 122.36 25.69 5.63 121.36 25.79 5.67 124.13 27.36 5.66 125.32 27.51 5.38 123.21 26.51 4.78 122.37 27.39 3.87 2 0 22.53-999 ?-999 ?-999 ? O2 SO4 B 161 mVAL~B1057 123.57 27.91 6.73 122.60 27.70 6.84 125.39 27.92 8.39 126.54 28.36 8.54 124.33 28.74 7.66 123.39 29.40 8.70 3 0 21.03-999 ?-999 ?-999 ? O2 SO4 B 161 mLYS~B1058 125.02 26.73 8.85 124.06 26.49 8.67 127.14 25.50 8.62 128.30 25.55 9.02 125.97 25.86 9.55 125.26 24.60 10.05 2 0 22.38-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1059 126.82 25.15 7.38 125.84 25.17 7.18 128.81 25.92 6.12 130.02 25.71 6.05 127.84 24.78 6.41 127.18 24.32 5.11 2 0 21.01-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1060 128.27 27.13 5.95 127.27 27.16 6.04 130.04 28.56 6.84 131.23 28.83 6.65 129.09 28.30 5.67 128.21 29.53 5.43 2 0 17.41-999 ?-999 ?-999 ? O2 SO4 B 161 mHIS~B1061 129.50 28.46 8.05 128.53 28.23 8.03 131.36 27.60 9.40 132.52 27.92 9.63 130.26 28.66 9.27 129.30 28.57 10.46 3 0 17.81-999 ?-999 ?-999 ? O2 SO4 B 161 mGLU~B1062 130.99 26.33 9.24 130.01 26.21 9.06 133.05 25.39 8.28 134.21 25.07 8.53 131.95 25.24 9.32 131.25 23.89 9.12 2 0 19.60-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1063 132.69 25.87 7.09 131.72 26.10 7.01 134.80 26.98 6.42 135.95 26.75 6.07 133.66 26.03 6.02 132.98 26.54 4.76 2 0 17.03-999 ?-999 ?-999 ? O2 SO4 B 161 mVAL~B1064 134.46 28.04 7.15 133.49 28.10 7.38 136.34 28.44 8.69 137.53 28.75 8.78 135.47 29.01 7.57 134.79 30.33 8.01 3 0 14.44-999 ?-999 ?-999 ? O2 SO4 B 161 mLEU~B1065 135.75 27.60 9.53 134.77 27.45 9.37 137.49 26.00 9.93 138.68 25.97 10.26 136.51 26.96 10.60 135.59 26.19 11.54 3 0 17.39-999 ?-999 ?-999 ? O2 SO4 B 161 mGLN~B1066 137.00 25.21 8.98 136.03 25.33 8.79 138.92 24.92 7.43 139.95 24.32 7.14 137.86 24.25 8.30 137.01 23.28 7.47 2 0 18.42-999 ?-999 ?-999 ? O2 SO4 B 161 mALA~B1067 138.67 26.16 7.03 137.79 26.53 7.32 140.84 27.29 7.07 141.86 27.71 6.54 139.63 26.89 6.22 138.97 28.13 5.61 2 0 15.06-999 ?-999 ?-999 ? O2 SO4 B 161 mGLY.B1068 140.71 27.18 8.39 139.82 26.85 8.71 141.55 28.50 10.40 142.44 28.77 11.21 141.82 27.51 9.27-999.99-999.99-999.99 1 0 15.95-999 ?-999 ?-999 ? O2 SO4 B 161 mSER.B1069 140.34 29.04 10.48 139.69 28.73 9.78 139.72 29.33 12.86 139.01 28.33 12.90 140.03 30.01 11.53 138.84 30.88 11.11 2 0 14.63-999 ?-999 ?-999 ? O1 SO4 C 561 mASP.B1070 140.26 29.88 13.95 140.82 30.69 13.78 138.96 30.09 16.04 138.60 29.74 17.17 140.02 29.32 15.28 141.30 29.29 16.10 2 0 12.41-999 ?-999 ?-999 ? O4 SO4 C 361 mARG^B1071 138.46 31.16 15.42 138.87 31.35 14.52 136.59 32.56 14.89 137.09 33.38 14.12 137.40 31.95 16.01 137.97 33.07 16.90 2 0 10.78-999 ?-999 ?-999 ? O3 SO4 C 361 mVAL^B1072 135.34 32.12 14.78 135.07 31.43 15.45 133.25 33.31 14.32 132.55 32.76 15.17 134.48 32.63 13.73 134.04 31.50 12.77 3 0 13.27-999 ?-999 ?-999 ? O3 SO4 C 361 mTYR^B1073 133.02 34.54 13.87 133.70 34.85 13.20 130.87 35.37 13.19 131.08 35.98 12.14 131.91 35.36 14.31 132.40 36.78 14.58 3 0 13.28-999 ?-999 ?-999 ? O3 SO4 C 361 mTHR^B1074 129.75 34.69 13.40 129.68 34.25 14.29 127.45 35.36 12.72 126.97 35.31 13.85 128.73 34.62 12.36 128.40 33.16 12.02 2 0 16.79-999 ?-999 ?-999 ? O3 SO4 C 361 mTHR^B1075 126.91 36.06 11.73 127.42 36.02 10.87 124.66 36.38 10.88 124.96 36.26 9.69 125.69 36.81 11.91 125.94 38.34 11.76 2 0 18.55-999 ?-999 ?-999 ? O2 SO4 B 161 mLEU^B1076 123.44 36.14 11.35 123.35 36.25 12.34 121.13 36.60 10.77 120.71 36.72 11.92 122.36 35.75 10.48 122.00 34.27 10.68 3 0 20.77-999 ?-999 ?-999 ? O2 SO4 B 161 mLYS^B1077 120.59 37.21 9.73 121.09 37.06 8.87 118.35 37.29 9.00 118.60 36.92 7.85 119.39 38.03 9.82 119.61 39.41 9.20 2 0 17.38-999 ?-999 ?-999 ? O4 SO4 A 461 mILE^B1078 117.18 37.06 9.59 117.10 37.41 10.52 114.85 37.21 8.80 114.34 37.67 9.83 116.11 36.37 8.88 115.74 35.04 9.59 3 0 15.56-999 ?-999 ?-999 ? O4 SO4 A 461 mASP^B1079 114.33 37.41 7.59 114.87 37.02 6.84 112.10 37.10 6.88 112.11 36.76 5.70 113.08 38.14 7.41 113.24 39.30 6.42 2 0 11.90-999 ?-999 ?-999 ? O4 SO4 A 461 mASP^B1080 111.27 36.58 7.78 111.37 36.98 8.70 108.90 36.10 7.36 108.21 36.26 8.36 110.31 35.53 7.46 110.36 34.46 8.56 2 0 12.67-999 ?-999 ?-999 ? O4 SO4 A 461 mARG^B1081 108.48 36.43 6.14 109.14 36.25 5.41 106.22 35.93 5.31 106.48 35.40 4.23 107.15 36.99 5.91 107.24 38.21 4.98 2 0 -9.60-999 ?-999 ?-999 ? O2 SO4 A 461s mARG.B1082 105.13 35.64 6.01 105.03 36.19 6.84 102.91 35.07 4.89 102.22 34.25 4.29 104.19 34.61 5.59 103.80 33.76 6.81 2 0 11.19-999 ?-999 ?-999 ? O2 SO4 A 461 mASP.B1083 102.59 36.36 4.96 103.24 36.93 5.47 101.62 37.46 2.95 100.74 38.08 2.37 101.37 36.86 4.33 100.68 37.90 5.22 2 0 9.19-999 ?-999 ?-999 ? O2 SO4 A 461 mALA.B1084 102.82 37.26 2.44 103.45 36.75 3.03 104.43 37.01 0.67 105.24 36.59 1.49 103.18 37.76 1.12 103.46 39.26 1.17 2 0 7.11-999 ?-999 ?-999 ? O2 SO4 A 461 mASP.B1085 104.56 36.83 -0.64 103.81 37.21 -1.19 106.68 37.21 -1.74 106.45 37.81 -2.79 105.71 36.15 -1.21 105.25 35.21 -2.34 2 0 8.88-999 ?-999 ?-999 ? O2 SO4 A 461 mARG.B1086 107.76 37.44 -1.00 107.84 36.86 -0.19 110.18 37.97 -1.41 110.75 37.60 -0.38 108.73 38.45 -1.38 108.63 39.64 -0.42 2 0 -7.04-999 ?-999 ?-999 ? O1 SO4 A 461s mGLY~B1087 110.78 37.99 -2.59 110.20 38.28 -3.36 113.01 38.86 -2.55 112.46 39.94 -2.34 112.17 37.60 -2.73-999.99-999.99-999.99 1 0 9.66-999 ?-999 ?-999 ? O1 SO4 A 461 mLEU~B1088 114.33 38.73 -2.64 114.64 37.79 -2.83 114.93 40.97 -3.49 114.85 42.14 -3.13 115.23 39.86 -2.48 116.69 39.40 -2.63 3 0 10.41-999 ?-999 ?-999 ? O1 SO4 A 461 mARG~B1089 114.77 40.60 -4.75 114.86 39.61 -4.90 113.15 42.28 -5.53 113.05 43.50 -5.70 114.48 41.56 -5.81 114.41 40.83 -7.16 2 0 10.26-999 ?-999 ?-999 ? O1 SO4 A 461 mASP~B1090 112.14 41.53 -5.10 112.37 40.56 -5.02 110.95 43.18 -3.70 110.35 44.24 -3.80 110.83 42.10 -4.78 109.88 41.01 -4.27 2 0 6.81-999 ?-999 ?-999 ? O1 SO4 A 461 mLYS~B1091 111.72 42.89 -2.65 112.14 41.99 -2.68 112.61 45.11 -2.05 112.24 46.22 -1.68 111.90 43.85 -1.56 112.71 43.20 -0.42 2 0 5.71-999 ?-999 ?-999 ? O1 SO4 A 461 mVAL~B1092 113.61 44.94 -2.90 113.83 43.99 -3.12 113.35 46.93 -4.28 113.20 48.13 -4.05 114.32 46.10 -3.43 115.55 45.65 -4.26 3 0 8.48-999 ?-999 ?-999 ? O1 SO4 A 461 mGLU~B1093 112.67 46.30 -5.22 112.84 45.32 -5.29 110.61 47.75 -5.32 110.21 48.85 -5.70 111.74 47.05 -6.07 111.17 46.15 -7.17 2 0 7.95-999 ?-999 ?-999 ? O1 SO4 A 461 mSER~B1094 110.09 47.13 -4.26 110.50 46.24 -4.05 109.46 49.06 -2.86 108.71 50.03 -2.81 109.01 47.75 -3.50 108.50 46.81 -2.41 2 0 -4.79-999 ?-999 ?-999 ? O1 SO4 A 461s mVAL~B1095 110.70 49.08 -2.38 111.20 48.22 -2.46 111.45 51.35 -2.84 110.99 52.48 -2.69 111.23 50.29 -1.76 112.56 50.01 -1.04 3 0 7.23-999 ?-999 ?-999 ? O1 SO4 A 461 mLYS~B1096 112.13 50.99 -3.92 112.43 50.04 -3.93 111.11 52.60 -5.54 111.08 53.80 -5.81 112.38 51.95 -5.00 113.13 51.28 -6.16 2 0 10.17-999 ?-999 ?-999 ? O1 SO4 A 461 mGLU~B1097 110.07 51.79 -5.70 110.24 50.85 -5.42 108.18 53.34 -5.33 107.43 54.20 -5.80 108.81 52.27 -6.23 107.87 51.07 -6.42 2 0 9.01-999 ?-999 ?-999 ? O3 SO4 A 461 mLYS~B1098 108.48 53.31 -4.03 109.11 52.58 -3.77 108.76 55.55 -3.00 108.31 56.56 -2.45 107.93 54.28 -3.10 107.75 53.66 -1.71 2 0 8.54-999 ?-999 ?-999 ? O3 SO4 A 461 mILE~B1099 109.99 55.51 -3.51 110.25 54.63 -3.90 110.50 57.59 -4.66 110.01 58.71 -4.46 110.85 56.68 -3.48 112.34 56.30 -3.60 3 0 11.93-999 ?-999 ?-999 ? O3 SO4 A 461 mMETC2001 114.56 58.19 26.70 114.11 59.06 26.48 115.41 56.01 25.80 114.49 55.31 25.37 115.21 56.92 27.01 114.41 56.17 28.07 2 0 13.48-999 ?-999 ?-999 ? O2 SO4 D 261 mILE^C2002 116.62 56.03 25.24 117.27 56.66 25.67 117.80 54.04 24.61 118.73 54.25 25.40 116.94 55.18 24.10 117.74 55.94 23.02 3 0 13.53-999 ?-999 ?-999 ? O2 SO4 D 261 mTHR^C2003 117.49 52.84 24.16 116.72 52.81 23.52 118.98 51.07 23.38 118.45 51.04 22.26 118.22 51.66 24.59 117.23 50.65 25.21 2 0 12.38-999 ?-999 ?-999 ? O2 SO4 D 261 mALA^C2004 120.22 50.63 23.59 120.54 50.70 24.54 122.07 49.04 22.87 122.30 48.75 24.05 121.02 50.08 22.49 121.70 51.22 21.74 2 0 14.80-999 ?-999 ?-999 ? O2 SO4 D 261 mGLU^C2005 122.70 48.48 21.85 122.38 48.80 20.96 124.86 47.79 21.01 124.61 48.01 19.82 123.75 47.49 22.01 123.22 46.07 21.77 2 0 17.01-999 ?-999 ?-999 ? O2 SO4 D 261 mLEU^C2006 126.10 47.80 21.50 126.17 47.59 22.47 128.35 47.05 20.71 128.73 46.59 21.79 127.24 48.10 20.64 127.82 49.46 21.03 3 0 16.85-999 ?-999 ?-999 ? O3 SO4 C 361 mTHR^C2007 128.85 46.65 19.54 128.41 47.07 18.74 130.96 46.30 18.50 130.61 46.70 17.40 129.95 45.70 19.47 129.52 44.32 18.91 2 0 13.88-999 ?-999 ?-999 ? O3 SO4 C 361 mVAL^C2008 132.21 46.38 18.95 132.33 46.06 19.89 134.31 45.79 18.07 134.88 45.40 19.10 133.29 46.91 18.13 133.92 48.17 18.77 3 0 13.52-999 ?-999 ?-999 ? O3 SO4 C 361 mILE^C2009 134.55 45.28 16.88 134.06 45.71 16.12 136.62 44.42 15.73 136.41 44.69 14.55 135.47 44.17 16.70 134.71 42.92 16.22 3 0 11.20-999 ?-999 ?-999 ? O3 SO4 C 561 mPRO^C2010 137.87 44.31 16.23 137.92 44.09 17.20 139.15 43.29 14.46 139.04 42.15 14.93 139.05 44.52 15.37 140.19 44.59 16.38 3 0 7.77-999 ?-999 ?-999 ? O3 SO4 C 561 mLEU.C2011 139.33 43.53 13.17 139.40 44.50 12.93 140.84 42.26 11.71 141.55 43.24 11.46 139.41 42.45 12.20 138.48 42.75 11.02 3 0 8.41-999 ?-999 ?-999 ? O3 SO4 C 561 mGLY.C2012 141.26 41.01 11.56 140.60 40.31 11.80 143.71 40.91 12.11 144.88 41.03 11.75 142.60 40.74 11.09-999.99-999.99-999.99 1 0 7.15-999 ?-999 ?-999 ? O3 SO4 C 561 mTHR.C2013 143.36 40.95 13.40 142.38 40.88 13.59 145.16 39.76 14.38 144.71 38.76 13.81 144.40 41.08 14.41 143.84 41.30 15.83 2 0 -3.69-999 ?-999 ?-999 ? O3 SO4 C 561s mCSS.C2014 146.32 39.76 15.02 146.55 40.61 15.49 147.00 37.74 16.27 147.94 37.08 16.71 147.14 38.58 15.00 148.57 39.01 14.72 2 0 -3.57-999 ?-999 ?-999 ? O1 SO4 C 561s mSER.C2015 145.80 37.76 16.84 145.15 38.35 16.36 143.96 36.87 18.12 143.25 37.77 17.68 145.48 37.00 18.04 145.98 37.73 19.29 2 0 4.61-999 ?-999 ?-999 ? O1 SO4 C 561 mTHR.C2016 143.48 35.76 18.67 144.17 35.11 18.96 141.52 36.22 20.08 140.32 36.28 20.32 142.04 35.56 18.81 141.68 34.06 18.85 2 0 7.08-999 ?-999 ?-999 ? O4 SO4 C 361 mSER.C2017 142.44 36.70 20.91 143.38 36.55 20.60 141.86 38.86 21.82 142.80 39.58 21.47 142.10 37.38 22.16 143.24 37.23 23.16 2 0 -3.47-999 ?-999 ?-999 ? O2 SO4 C 361s mLEU~C2018 140.62 39.32 21.93 139.96 38.65 22.28 139.86 41.61 22.74 139.46 42.76 22.53 140.27 40.70 21.58 139.12 40.67 20.55 3 0 -4.55-999 ?-999 ?-999 ? O2 SO4 C 361s mSER~C2019 139.95 41.10 23.96 140.32 40.17 23.98 140.18 43.22 25.38 139.50 44.13 25.84 139.56 41.84 25.15 139.79 40.97 26.39 2 0 -3.89-999 ?-999 ?-999 ? O2 SO4 C 361s mSER~C2020 141.47 43.37 25.07 141.92 42.55 24.72 141.57 45.67 24.27 141.53 46.86 24.56 142.13 44.65 25.26 143.64 44.52 25.05 2 0 6.54-999 ?-999 ?-999 ? O2 SO4 C 361 mTYR~C2021 141.13 45.19 23.12 141.23 44.20 23.01 139.18 46.52 22.55 138.87 47.71 22.52 140.56 46.07 22.11 140.49 45.37 20.75 3 0 -8.50-999 ?-999 ?-999 ? O2 SO4 C 361s mVAL~C2022 138.35 45.56 22.97 138.74 44.64 22.94 137.06 46.82 24.62 136.25 47.73 24.75 137.01 45.87 23.43 136.24 44.58 23.83 3 0 8.83-999 ?-999 ?-999 ? O2 SO4 C 361 mALA~C2023 138.04 46.60 25.50 138.63 45.83 25.28 138.49 48.88 26.25 138.03 49.83 26.88 138.20 47.45 26.68 139.33 46.92 27.55 2 0 9.73-999 ?-999 ?-999 ? O2 SO4 C 361 mALA~C2024 139.26 49.05 25.18 139.59 48.20 24.77 138.26 51.04 24.22 138.02 52.22 24.49 139.57 50.38 24.68 140.56 50.30 23.52 2 0 12.27-999 ?-999 ?-999 ? O2 SO4 C 361 mALA~C2025 137.42 50.27 23.54 137.74 49.34 23.39 135.28 51.22 24.25 134.76 52.33 24.26 136.14 50.78 23.07 135.40 49.71 22.25 2 0 13.65-999 ?-999 ?-999 ? O2 SO4 C 361 mVAL~C2026 135.14 50.35 25.25 135.62 49.49 25.11 134.89 51.89 27.17 134.13 52.73 27.67 134.34 50.68 26.42 134.27 49.48 27.39 3 0 14.16-999 ?-999 ?-999 ? O2 SO4 C 361 mGLU~C2027 136.21 51.99 27.24 136.71 51.25 26.78 136.45 54.45 27.35 136.29 55.42 28.10 136.87 53.09 27.93 138.38 52.94 27.83 2 0 15.65-999 ?-999 ?-999 ? O2 SO4 C 361 mALA~C2028 136.29 54.51 26.04 136.45 53.66 25.55 134.47 56.16 25.78 134.14 57.34 25.82 135.89 55.76 25.39 136.00 55.61 23.87 2 0 18.26-999 ?-999 ?-999 ? O2 SO4 C 361 mLEU~C2029 133.63 55.18 26.09 134.03 54.27 26.03 132.15 56.21 27.80 131.15 56.89 28.06 132.25 55.45 26.48 131.47 54.14 26.61 3 0 19.35-999 ?-999 ?-999 ? O2 SO4 C 361 mLYS~C2030 133.18 56.07 28.63 133.91 55.49 28.27 133.21 58.24 29.92 132.77 58.87 30.88 133.24 56.72 29.94 134.49 56.25 30.69 2 0 20.57-999 ?-999 ?-999 ? O2 SO4 C 361 mLYS.C2031 133.67 58.83 28.83 133.99 58.20 28.12 132.43 60.85 28.11 132.35 62.05 27.85 133.70 60.28 28.71 134.92 60.70 27.88 2 0 23.47-999 ?-999 ?-999 ? O2 SO4 C 361 mLEU.C2032 131.43 60.00 27.91 131.61 59.06 28.21 128.96 60.28 28.19 128.97 59.54 29.16 130.18 60.44 27.31 130.00 59.72 25.98 3 0 24.79-999 ?-999 ?-999 ? O2 SO4 C 361 mASN.C2033 127.89 60.98 27.83 128.01 61.53 27.00 125.79 59.72 28.26 124.67 59.85 27.77 126.65 60.94 28.59 125.85 62.22 28.34 2 0 24.43-999 ?-999 ?-999 ? O2 SO4 D 261 mVAL^C2034 126.34 58.54 28.51 127.27 58.57 28.86 125.87 56.37 29.45 126.85 56.54 30.18 125.60 57.30 28.28 126.04 56.57 26.97 3 0 21.45-999 ?-999 ?-999 ? O2 SO4 D 261 mARG^C2035 124.99 55.40 29.63 124.22 55.42 29.00 125.45 53.13 29.93 124.84 52.85 28.90 125.15 54.42 30.68 123.86 54.30 31.49 2 0 -19.98-999 ?-999 ?-999 ? O2 SO4 D 261s mTYR^C2036 126.42 52.35 30.40 126.86 52.67 31.23 126.75 49.92 30.64 126.87 50.07 31.85 126.76 51.12 29.71 128.13 51.26 29.02 3 0 19.18-999 ?-999 ?-999 ? O3 SO4 C 361 mGLU^C2037 126.59 48.74 30.06 126.49 48.80 29.06 127.23 46.47 29.89 126.79 46.25 28.76 126.56 47.50 30.80 125.11 47.08 31.08 2 0 17.17-999 ?-999 ?-999 ? O3 SO4 C 361 mILE^C2038 128.30 45.85 30.38 128.55 46.12 31.31 128.35 43.50 29.59 128.07 42.94 30.65 129.01 44.87 29.58 130.46 44.71 30.08 3 0 13.41-999 ?-999 ?-999 ? O3 SO4 C 361 mSER^C2039 128.09 42.98 28.40 128.35 43.58 27.64 128.51 40.78 27.50 129.43 41.29 26.87 127.49 41.66 28.21 126.24 41.74 27.34 2 0 12.78-999 ?-999 ?-999 ? O3 SO4 C 361 mGLY.C2040 128.33 39.47 27.58 127.53 39.18 28.10 129.14 38.57 25.43 129.84 37.83 24.75 129.27 38.58 26.94-999.99-999.99-999.99 1 0 10.03-999 ?-999 ?-999 ? O3 SO4 C 361 mMETC2041 128.26 39.42 24.90 127.79 40.01 25.55 128.01 40.87 22.89 127.69 41.07 21.72 128.05 39.44 23.45 126.74 38.70 23.15 2 0 11.43-999 ?-999 ?-999 ? O3 SO4 C 361 mGLY^C2042 128.35 41.85 23.72 128.59 41.54 24.64 128.04 44.15 24.47 127.63 43.68 25.52 128.35 43.24 23.30-999.99-999.99-999.99 1 0 12.54-999 ?-999 ?-999 ? O3 SO4 C 361 mTHR^C2043 128.23 45.46 24.30 128.57 45.72 23.39 126.54 47.02 25.25 126.17 47.54 24.20 127.94 46.40 25.38 128.99 47.55 25.43 2 0 14.53-999 ?-999 ?-999 ? O3 SO4 C 361 mLEU^C2044 125.77 46.93 26.33 126.20 46.47 27.10 124.50 48.95 26.70 125.30 49.36 27.53 124.41 47.47 26.37 123.58 46.73 27.42 3 0 16.99-999 ?-999 ?-999 ? O2 SO4 D 261 mLEU^C2045 123.66 49.76 26.06 123.04 49.29 25.42 122.30 51.80 26.54 121.27 51.27 26.10 123.67 51.20 26.27 124.26 51.91 25.05 3 0 17.02-999 ?-999 ?-999 ? O2 SO4 D 261 mGLU^C2046 122.30 52.91 27.27 123.21 53.18 27.59 121.50 55.13 27.34 122.51 55.58 27.88 121.10 53.68 27.57 120.65 53.48 29.02 2 0 15.69-999 ?-999 ?-999 ? O2 SO4 D 261 mALA^C2047 120.74 55.84 26.52 119.96 55.34 26.15 119.79 58.12 26.28 118.66 57.65 26.14 121.04 57.24 26.23 121.70 57.35 24.83 2 0 17.68-999 ?-999 ?-999 ? O2 SO4 D 261 mGLU.C2048 120.02 59.41 26.50 120.99 59.64 26.59 118.49 60.77 25.17 117.30 60.94 24.92 118.95 60.40 26.58 119.44 61.67 27.28 2 0 18.50-999 ?-999 ?-999 ? O2 SO4 D 261 mASP~C2049 119.45 60.91 24.25 120.38 60.74 24.59 119.99 60.53 21.85 120.99 59.91 22.19 119.13 61.27 22.87 119.30 62.78 22.66 2 0 19.70-999 ?-999 ?-999 ? O2 SO4 D 261 mLEU~C2050 119.58 60.63 20.59 118.77 61.20 20.47 121.68 60.46 19.22 122.57 59.67 18.91 120.26 59.96 19.50 119.41 60.05 18.23 3 0 20.36-999 ?-999 ?-999 ? O2 SO4 D 261 mASP~C2051 121.90 61.77 19.32 121.09 62.31 19.59 124.30 61.84 20.00 125.41 61.56 19.56 123.22 62.36 19.07 123.17 63.89 19.16 2 0 24.05-999 ?-999 ?-999 ? O2 SO4 D 261 mGLU~C2052 123.99 61.72 21.29 123.06 62.00 21.53 125.29 59.77 21.98 126.42 59.32 22.17 124.96 61.22 22.26 124.44 61.38 23.69 2 0 23.69-999 ?-999 ?-999 ? O2 SO4 D 261 mLEU~C2053 124.29 59.03 21.53 123.41 59.50 21.43 125.43 57.52 20.02 126.29 56.64 19.98 124.49 57.62 21.21 123.15 56.95 20.89 3 0 21.40-999 ?-999 ?-999 ? O2 SO4 D 261 mMETC2054 125.28 58.42 19.06 124.55 59.09 19.21 127.55 58.85 18.23 128.51 58.36 17.65 126.13 58.41 17.88 125.56 59.30 16.78 2 0 24.16-999 ?-999 ?-999 ? O2 SO4 D 261 mGLU~C2055 127.67 59.78 19.18 126.81 60.12 19.56 129.71 59.11 20.32 130.90 58.88 20.10 129.00 60.24 19.59 128.90 61.45 20.53 2 0 24.74-999 ?-999 ?-999 ? O3 SO4 C 561 mALA~C2056 128.98 58.40 21.17 128.03 58.71 21.25 130.02 56.18 21.00 131.09 55.61 21.19 129.54 57.29 21.93 128.49 56.74 22.91 2 0 22.49-999 ?-999 ?-999 ? O2 SO4 C 361 mVAL~C2057 129.23 55.88 19.97 128.39 56.42 19.92 130.80 55.26 18.21 131.70 54.46 17.97 129.59 54.85 19.02 128.43 54.56 18.05 3 0 20.81-999 ?-999 ?-999 ? O3 SO4 C 561 mLYS~C2058 130.83 56.52 17.79 130.04 57.08 18.03 133.24 56.93 17.86 134.29 56.51 17.38 131.97 56.99 17.02 131.74 58.42 16.53 2 0 20.15-999 ?-999 ?-999 ? O3 SO4 C 561 mALA~C2059 133.13 57.33 19.13 132.22 57.62 19.40 134.82 55.92 20.29 136.03 55.71 20.30 134.28 57.32 20.03 133.92 57.99 21.35 2 0 19.11-999 ?-999 ?-999 ? O3 SO4 C 561 mALA~C2060 133.92 54.96 20.51 132.97 55.27 20.49 135.05 53.03 19.55 136.13 52.43 19.66 134.32 53.58 20.77 133.10 52.73 21.07 2 0 16.68-999 ?-999 ?-999 ? O3 SO4 C 561 mHIS~C2061 134.45 53.25 18.39 133.58 53.74 18.47 136.40 53.42 16.93 137.35 52.71 16.63 134.99 52.82 17.11 134.07 53.31 15.99 3 0 15.13-999 ?-999 ?-999 ? O3 SO4 C 561 mGLU~C2062 136.51 54.74 17.12 135.65 55.19 17.37 138.85 54.89 17.94 140.02 54.80 17.58 137.79 55.44 16.98 137.60 56.94 17.25 2 0 15.13-999 ?-999 ?-999 ? O3 SO4 C 561 mALA~C2063 138.43 54.54 19.15 137.45 54.66 19.31 140.03 52.73 19.67 141.22 52.53 19.90 139.36 54.01 20.15 138.62 53.76 21.47 2 0 13.56-999 ?-999 ?-999 ? O3 SO4 C 561 mVAL~C2064 139.28 51.86 19.00 138.32 52.13 18.88 140.81 50.89 17.36 141.82 50.20 17.20 139.86 50.62 18.52 138.76 49.63 18.11 3 0 10.27-999 ?-999 ?-999 ? O3 SO4 C 561 mLEU~C2065 140.52 51.91 16.56 139.67 52.39 16.76 142.69 52.81 16.11 143.80 52.44 15.74 141.42 52.26 15.46 140.80 53.32 14.56 3 0 10.52-999 ?-999 ?-999 ? O3 SO4 C 561 mGLN~C2066 142.51 53.70 17.08 141.55 53.90 17.28 144.53 53.28 18.45 145.75 53.42 18.45 143.63 54.32 17.78 143.12 55.33 18.82 2 0 11.62-999 ?-999 ?-999 ? O3 SO4 C 561 mALA~C2067 143.92 52.24 19.01 142.93 52.24 18.93 145.53 50.37 18.72 146.29 49.51 19.15 144.68 51.19 19.68 143.73 50.27 20.44 2 0 8.85-999 ?-999 ?-999 ? O3 SO4 C 561 mGLY.C2068 145.40 50.62 17.42 144.73 51.32 17.17 145.52 49.05 15.39 146.19 48.51 14.51 146.21 49.88 16.46-999.99-999.99-999.99 1 0 6.73-999 ?-999 ?-999 ? O3 SO4 C 561 mSER.C2069 144.20 48.94 15.44 143.75 49.43 16.19 143.39 48.88 13.09 143.15 50.08 13.05 143.49 48.14 14.43 142.10 47.77 14.94 2 0 6.22-999 ?-999 ?-999 ? O3 SO4 C 561 mASP.C2070 143.57 48.15 12.00 143.76 47.18 12.18 142.15 48.42 10.01 141.85 48.90 8.91 143.49 48.73 10.66 144.63 48.21 9.78 2 0 8.64-999 ?-999 ?-999 ? O3 SO4 C 561 mARG^C2071 141.34 47.61 10.67 141.71 47.27 11.54 139.10 46.96 11.30 139.23 45.94 11.98 140.04 47.26 10.15 140.12 46.06 9.21 2 0 10.01-999 ?-999 ?-999 ? O3 SO4 C 561 mVAL^C2072 138.15 47.87 11.51 138.15 48.64 10.88 135.79 47.47 12.11 135.27 48.20 11.25 137.21 47.71 12.59 137.25 48.95 13.51 3 0 11.15-999 ?-999 ?-999 ? O3 SO4 C 561 mTYR^C2073 135.17 46.44 12.67 135.74 45.94 13.33 132.93 46.47 13.52 133.01 45.88 14.60 133.80 46.07 12.34 133.71 44.56 12.12 3 0 13.78-999 ?-999 ?-999 ? O3 SO4 C 561 mTHR^C2074 132.08 47.48 13.31 132.09 47.85 12.38 129.76 47.72 14.10 129.27 47.93 12.99 131.22 47.97 14.38 131.46 49.47 14.63 2 0 16.27-999 ?-999 ?-999 ? O3 SO4 C 561 mTHR^C2075 129.06 47.28 15.13 129.59 47.18 15.97 126.86 47.70 16.10 127.22 47.67 17.27 127.65 46.97 15.02 127.44 45.44 15.13 2 0 18.32-999 ?-999 ?-999 ? O3 SO4 C 361 mLEU^C2076 125.79 48.38 15.68 125.64 48.32 14.69 123.47 48.79 16.38 122.96 48.85 15.26 124.94 49.13 16.59 125.14 50.64 16.37 3 0 20.47-999 ?-999 ?-999 ? O2 SO4 D 261 mLYS^C2077 122.81 48.41 17.46 123.38 48.39 18.29 120.73 49.11 18.34 121.11 49.28 19.49 121.40 48.07 17.46 121.17 46.69 18.07 2 0 16.89-999 ?-999 ?-999 ? O2 SO4 D 261 mILE^C2078 119.75 49.80 17.80 119.53 49.55 16.85 117.57 50.50 18.67 116.91 50.18 17.68 119.05 50.83 18.54 119.15 52.20 17.83 3 0 15.04-999 ?-999 ?-999 ? O2 SO4 D 261 mASP^C2079 117.05 50.55 19.89 117.71 50.76 20.61 115.13 51.65 20.69 115.35 51.96 21.86 115.63 50.32 20.12 115.40 49.18 21.11 2 0 11.42-999 ?-999 ?-999 ? O2 SO4 D 261 mASP^C2080 114.47 52.42 19.83 114.35 52.01 18.92 112.44 53.76 20.33 111.71 53.98 19.37 113.96 53.74 20.17 114.39 54.72 19.08 2 0 12.15-999 ?-999 ?-999 ? O2 SO4 D 261 mARG^C2081 111.98 53.55 21.56 112.68 53.41 22.26 110.06 54.88 22.38 110.40 55.26 23.50 110.54 53.54 21.83 110.20 52.41 22.81 2 0 -9.60-999 ?-999 ?-999 ? O3 SO4 D 261s mARG.C2082 109.26 55.59 21.59 109.04 55.14 20.72 107.41 56.96 22.67 107.00 58.01 23.14 108.77 56.91 21.97 108.73 57.82 20.73 2 0 11.46-999 ?-999 ?-999 ? O3 SO4 D 261 mASP.C2083 106.71 55.83 22.74 107.15 55.03 22.32 105.42 55.16 24.76 104.38 54.83 25.33 105.39 55.81 23.38 104.38 55.08 22.50 2 0 9.41-999 ?-999 ?-999 ? O3 SO4 D 261 mALA.C2084 106.63 54.99 25.30 107.38 55.31 24.72 108.26 54.60 27.03 109.14 54.71 26.18 106.81 54.40 26.63 106.47 52.92 26.60 2 0 7.53-999 ?-999 ?-999 ? O3 SO4 D 261 mASP.C2085 108.52 54.67 28.33 107.72 54.59 28.93 110.38 53.54 29.40 110.01 53.17 30.52 109.88 54.85 28.81 109.94 55.95 29.87 2 0 9.26-999 ?-999 ?-999 ? O3 SO4 D 261 mARG.C2086 111.23 52.84 28.66 111.47 53.25 27.78 113.26 51.46 29.04 113.84 51.61 27.96 111.74 51.57 29.14 111.10 50.42 28.34 2 0 -7.47-999 ?-999 ?-999 ? O2 SO4 D 261s mGLY~C2087 113.89 51.22 30.19 113.31 51.16 31.00 115.66 49.58 30.02 114.76 48.77 29.77 115.33 51.05 30.21-999.99-999.99-999.99 1 0 9.98-999 ?-999 ?-999 ? O2 SO4 D 261 mLEU~C2088 116.93 49.22 30.12 117.56 49.97 30.32 116.68 46.91 30.96 116.21 45.82 30.61 117.35 47.83 29.95 118.88 47.72 30.08 3 0 10.52-999 ?-999 ?-999 ? O2 SO4 D 261 mARG~C2089 116.64 47.34 32.22 117.07 48.23 32.37 114.52 46.35 33.01 114.01 45.23 33.11 116.02 46.54 33.27 116.23 47.22 34.64 2 0 10.71-999 ?-999 ?-999 ? O2 SO4 D 261 mASP~C2090 113.82 47.42 32.64 114.36 48.27 32.59 112.10 46.31 31.27 111.19 45.50 31.40 112.39 47.34 32.36 111.84 48.70 31.91 2 0 7.54-999 ?-999 ?-999 ? O2 SO4 D 261 mLYS~C2091 112.87 46.36 30.19 113.58 47.07 30.20 112.88 43.98 29.54 112.13 43.09 29.15 112.67 45.42 29.09 113.60 45.77 27.93 2 0 5.66-999 ?-999 ?-999 ? O2 SO4 D 261 mVAL~C2092 113.91 43.75 30.35 114.45 44.55 30.58 113.01 41.87 31.64 112.54 40.74 31.43 114.19 42.40 30.83 115.45 42.36 31.73 3 0 8.53-999 ?-999 ?-999 ? O2 SO4 D 261 mGLU~C2093 112.52 42.69 32.57 112.98 43.58 32.63 110.10 42.06 32.66 109.33 41.16 33.01 111.40 42.29 33.42 111.18 43.33 34.52 2 0 8.15-999 ?-999 ?-999 ? O1 SO4 D 261 mSER~C2094 109.86 42.86 31.63 110.56 43.55 31.45 108.57 41.30 30.24 107.48 40.78 30.00 108.64 42.70 30.84 108.58 43.74 29.72 2 0 -4.70-999 ?-999 ?-999 ? O1 SO4 D 261s mVAL~C2095 109.72 40.70 29.99 110.53 41.24 30.22 109.74 38.31 30.55 108.94 37.37 30.50 109.77 39.36 29.43 111.03 39.15 28.57 3 0 7.37-999 ?-999 ?-999 ? O2 SO4 D 261 mLYS~C2096 110.61 38.47 31.54 111.19 39.28 31.45 109.35 37.28 33.36 109.01 36.13 33.67 110.68 37.53 32.66 111.68 38.01 33.71 2 0 10.34-999 ?-999 ?-999 ? O1 SO4 D 261 mGLU~C2097 108.59 38.34 33.60 108.98 39.20 33.27 106.25 37.51 33.46 105.32 36.93 34.02 107.31 38.24 34.28 106.79 39.64 34.63 2 0 9.53-999 ?-999 ?-999 ? O1 SO4 D 261 mLYS.C2098 106.40 37.52 32.14 107.20 38.02 31.81 105.84 35.44 30.93 105.15 34.75 30.18 105.43 36.86 31.27 105.26 37.65 29.97 2 0 9.25-999 ?-999 ?-999 ? O4 SO4 D 261 mILE.C2099 106.95 35.00 31.50 107.40 35.65 32.12 106.35 32.61 31.25 105.78 32.29 30.20 107.46 33.66 31.23 108.54 33.26 32.24 3 0 12.19-999 ?-999 ?-999 ? O4 SO4 D 261 mMETD3001 132.45 25.25 23.56 132.99 24.50 23.19 131.38 27.44 23.05 132.28 28.17 22.63 131.66 26.36 24.10 132.37 26.99 25.30 2 0 13.08-999 ?-999 ?-999 ? O3 SO4 C 361 mILE^D3002 130.12 27.54 22.64 129.50 26.88 23.06 128.84 29.56 22.35 127.89 29.21 23.06 129.71 28.53 21.66 128.92 27.89 20.51 3 0 13.19-999 ?-999 ?-999 ? O3 SO4 C 361 mTHR^D3003 129.16 30.83 22.16 129.95 30.98 21.57 127.58 32.61 21.69 128.02 32.74 20.54 128.38 31.88 22.77 129.32 32.84 23.54 2 0 12.15-999 ?-999 ?-999 ? O3 SO4 C 361 mALA^D3004 126.38 33.06 22.03 126.12 32.90 22.99 124.48 34.65 21.62 124.25 34.70 22.83 125.54 33.73 21.05 124.87 32.68 20.15 2 0 14.59-999 ?-999 ?-999 ? O3 SO4 C 361 mGLU^D3005 123.85 35.40 20.73 124.17 35.27 19.79 121.68 36.16 20.06 121.94 36.13 18.86 122.78 36.31 21.10 123.27 37.76 21.15 2 0 16.85-999 ?-999 ?-999 ? O3 SO4 C 361 mLEU^D3006 120.45 36.05 20.55 120.39 36.12 21.54 118.20 36.88 19.92 117.79 37.12 21.05 119.30 35.85 19.69 118.74 34.44 19.92 3 0 17.03-999 ?-999 ?-999 ? O2 SO4 D 261 mTHR^D3007 117.74 37.47 18.82 118.20 37.19 17.98 115.58 37.97 17.88 115.87 37.67 16.72 116.66 38.44 18.86 117.14 39.84 18.45 2 0 14.21-999 ?-999 ?-999 ? O2 SO4 D 261 mVAL^D3008 114.34 37.89 18.36 114.26 38.13 19.33 112.17 38.57 17.66 111.63 38.79 18.74 113.21 37.47 17.53 112.62 36.13 18.00 3 0 13.68-999 ?-999 ?-999 ? O4 SO4 D 261 mILE^D3009 111.89 39.25 16.55 112.37 38.93 15.73 109.79 40.27 15.58 109.99 40.13 14.37 110.95 40.37 16.56 111.69 41.71 16.27 3 0 11.93-999 ?-999 ?-999 ? O4 SO4 D 261 mPRO^D3010 108.55 40.35 16.08 108.51 40.45 17.08 107.20 41.65 14.54 107.18 42.68 15.21 107.37 40.28 15.22 106.25 39.96 16.20 3 0 8.69-999 ?-999 ?-999 ? O4 SO4 D 661 mLEU.D3011 107.09 41.65 13.22 107.12 40.74 12.81 105.50 43.11 11.98 104.81 42.15 11.65 106.94 42.89 12.45 107.87 42.85 11.23 3 0 8.69-999 ?-999 ?-999 ? O4 SO4 D 661 mGLY.D3012 105.05 44.37 11.96 105.71 45.06 12.27 102.63 44.45 12.56 101.43 44.42 12.26 103.70 44.67 11.51-999.99-999.99-999.99 1 0 6.84-999 ?-999 ?-999 ? O4 SO4 D 661 mTHR.D3013 103.08 44.27 13.79 104.08 44.30 13.86 101.40 45.34 15.19 101.86 46.43 14.88 102.22 44.06 14.94 103.11 43.70 16.16 2 0 3.74-999 ?-999 ?-999 ? O4 SO4 D 661 mCSS.D3014 100.20 45.20 15.75 99.94 44.26 15.97 99.53 46.93 17.41 98.62 47.54 17.96 99.36 46.37 16.00 97.88 46.04 15.70 2 0 -3.75-999 ?-999 ?-999 ? O2 SO4 D 661s mSER.D3015 100.71 46.72 17.97 101.34 46.20 17.40 102.55 47.33 19.43 103.28 46.54 18.85 101.04 47.22 19.30 100.52 46.26 20.38 2 0 4.61-999 ?-999 ?-999 ? O2 SO4 D 661 mTHR.D3016 103.02 48.32 20.19 102.32 48.90 20.60 104.98 47.60 21.50 106.19 47.50 21.70 104.45 48.50 20.38 104.79 49.95 20.71 2 0 6.55-999 ?-999 ?-999 ? O3 SO4 D 261 mSER.D3017 104.07 46.95 22.22 103.12 47.15 21.97 104.70 44.68 22.66 103.79 44.08 22.10 104.46 46.04 23.30 103.34 45.92 24.35 2 0 -3.53-999 ?-999 ?-999 ? O4 SO4 D 261s mLEU~D3018 105.93 44.19 22.75 106.58 44.76 23.26 106.63 41.82 23.14 106.91 40.69 22.76 106.28 42.92 22.14 107.44 43.13 21.15 3 0 -4.60-999 ?-999 ?-999 ? O4 SO4 D 261s mSER~D3019 106.60 42.17 24.43 106.34 43.12 24.58 106.36 39.82 25.34 107.10 38.85 25.45 106.90 41.23 25.52 106.37 41.77 26.85 2 0 -3.77-999 ?-999 ?-999 ? O4 SO4 D 261s mSER~D3020 105.06 39.72 25.10 104.58 40.60 25.04 105.07 37.59 23.85 105.28 36.39 24.03 104.41 38.43 24.93 102.93 38.62 24.59 2 0 6.53-999 ?-999 ?-999 ? O4 SO4 D 261 mTYR~D3021 105.38 38.22 22.73 105.15 39.20 22.72 107.43 37.06 21.99 107.82 35.93 21.69 106.02 37.52 21.63 106.04 38.42 20.39 3 0 -8.58-999 ?-999 ?-999 ? O4 SO4 D 261s mVAL~D3022 108.19 37.92 22.65 107.76 38.80 22.84 109.51 36.45 24.09 110.37 35.56 24.08 109.54 37.56 23.04 110.29 38.80 23.61 3 0 8.76-999 ?-999 ?-999 ? O4 SO4 D 261 mALA~D3023 108.53 36.49 24.98 107.90 37.26 24.87 108.13 34.11 25.40 108.62 33.09 25.88 108.39 35.47 26.03 107.26 35.83 26.99 2 0 9.62-999 ?-999 ?-999 ? O4 SO4 D 261 mALA~D3024 107.35 34.09 24.33 107.01 34.98 24.04 108.35 32.30 23.03 108.54 31.09 22.94 107.06 32.84 23.64 106.02 33.08 22.55 2 0 12.23-999 ?-999 ?-999 ? O4 SO4 D 261 mALA~D3025 109.22 33.21 22.61 108.93 34.16 22.73 111.39 32.21 23.11 111.95 31.13 22.93 110.50 32.81 22.02 111.18 34.02 21.40 2 0 13.53-999 ?-999 ?-999 ? O4 SO4 D 261 mVAL~D3026 111.51 32.90 24.23 110.99 33.76 24.24 111.75 31.13 25.91 112.49 30.18 26.19 112.32 32.43 25.33 112.41 33.49 26.45 3 0 13.99-999 ?-999 ?-999 ? O4 SO4 D 261 mGLU~D3027 110.43 31.09 26.06 109.95 31.93 25.78 110.17 28.69 25.74 110.28 27.58 26.26 109.76 29.91 26.58 108.24 30.11 26.54 2 0 15.34-999 ?-999 ?-999 ? O4 SO4 D 261 mALA~D3028 110.40 28.91 24.45 110.27 29.86 24.16 112.24 27.38 23.87 112.59 26.22 23.68 110.81 27.83 23.55 110.71 28.29 22.10 2 0 17.84-999 ?-999 ?-999 ? O4 SO4 D 261 mLEU~D3029 113.06 28.32 24.34 112.66 29.23 24.43 114.46 27.11 25.93 115.27 26.18 26.01 114.44 28.00 24.69 115.24 29.28 24.95 3 0 18.94-999 ?-999 ?-999 ? O4 SO4 D 261 mLYS~D3030 113.57 27.38 26.88 112.97 28.16 26.68 113.14 25.12 27.80 113.73 24.20 28.37 113.48 26.57 28.10 112.44 27.14 29.07 2 0 19.81-999 ?-999 ?-999 ? O4 SO4 D 261 mLYS~D3031 112.17 24.91 26.92 111.77 25.74 26.54 112.92 22.75 26.02 112.95 21.52 26.16 111.75 23.57 26.55 110.63 23.63 25.50 2 0 21.99-999 ?-999 ?-999 ? O4 SO4 D 261 mLEU~D3032 113.89 23.42 25.42 113.75 24.41 25.37 116.20 22.74 25.90 117.31 22.29 25.60 115.06 22.74 24.88 115.52 23.42 23.59 3 0 23.93-999 ?-999 ?-999 ? O4 SO4 D 261 mASN.D3033 115.90 23.23 27.10 114.96 23.54 27.20 118.24 23.86 27.69 119.27 23.20 27.83 116.90 23.30 28.16 117.12 21.92 28.79 2 0 24.23-999 ?-999 ?-999 ? O4 SO4 D 261 mVAL.D3034 118.21 25.06 27.13 117.31 25.48 27.05 119.82 26.72 27.74 118.96 27.23 28.46 119.44 25.70 26.68 119.27 26.44 25.32 3 0 22.71-999 ?-999 ?-999 ? O3 SO4 C 361 mARG^D3035 121.11 27.02 27.84 121.71 26.51 27.23 121.34 29.37 28.16 121.89 29.66 27.10 121.57 28.01 28.81 123.05 27.79 29.12 2 0 20.00-999 ?-999 ?-999 ? O3 SO4 C 361 mTYR^D3036 120.51 30.19 28.78 120.11 29.84 29.63 120.17 32.57 29.32 120.05 32.28 30.51 120.22 31.51 28.24 118.90 31.52 27.47 3 0 19.23-999 ?-999 ?-999 ? O2 SO4 D 261 mGLU^D3037 120.25 33.82 28.89 120.34 33.91 27.90 119.51 36.08 29.06 119.95 36.50 27.99 120.21 34.95 29.80 121.63 35.38 30.17 2 0 17.01-999 ?-999 ?-999 ? O2 SO4 D 261 mILE^D3038 118.41 36.56 29.63 118.15 36.12 30.49 118.33 38.98 29.29 118.58 39.33 30.44 117.66 37.64 29.02 116.22 37.69 29.57 3 0 13.25-999 ?-999 ?-999 ? O2 SO4 D 261 mSER^D3039 118.63 39.72 28.22 118.41 39.29 27.35 118.29 42.05 27.73 117.33 41.67 27.06 119.25 41.04 28.35 120.60 41.10 27.62 2 0 12.79-999 ?-999 ?-999 ? O2 SO4 D 261 mGLY.D3040 118.56 43.33 27.95 119.38 43.51 28.50 117.62 44.44 25.90 116.66 44.99 25.36 117.70 44.36 27.42-999.99-999.99-999.99 1 0 10.32-999 ?-999 ?-999 ? O2 SO4 D 261 mMETD3041 118.61 43.89 25.20 119.32 43.44 25.75 118.60 42.62 23.04 118.95 42.53 21.86 118.61 43.96 23.75 119.82 44.77 23.28 2 0 11.67-999 ?-999 ?-999 ? O2 SO4 D 261 mGLY^D3042 118.20 41.57 23.75 117.93 41.77 24.69 118.54 39.22 24.20 118.92 39.57 25.33 118.18 40.25 23.16-999.99-999.99-999.99 1 0 12.60-999 ?-999 ?-999 ? O2 SO4 D 261 mTHR^D3043 118.44 37.94 23.86 118.12 37.76 22.93 120.10 36.23 24.47 120.29 35.78 23.33 118.78 36.91 24.83 117.66 35.85 24.97 2 0 14.53-999 ?-999 ?-999 ? O2 SO4 D 261 mLEU^D3044 121.00 36.19 25.44 120.70 36.61 26.29 122.19 34.08 25.46 121.47 33.62 26.34 122.31 35.58 25.26 123.32 36.19 26.24 3 0 16.82-999 ?-999 ?-999 ? O3 SO4 C 361 mLEU^D3045 122.91 33.33 24.63 123.45 33.85 23.97 124.27 31.25 24.75 125.26 31.86 24.35 122.88 31.87 24.69 122.19 31.30 23.45 3 0 17.01-999 ?-999 ?-999 ? O3 SO4 C 361 mGLU^D3046 124.31 30.02 25.24 123.42 29.69 25.54 125.11 27.85 24.86 124.08 27.33 25.29 125.53 29.23 25.33 126.05 29.17 26.76 2 0 15.64-999 ?-999 ?-999 ? O3 SO4 C 361 mALA^D3047 125.90 27.26 23.98 126.70 27.81 23.70 126.91 25.15 23.28 127.98 25.74 23.10 125.62 25.93 23.46 124.89 26.03 22.13 2 0 17.57-999 ?-999 ?-999 ? O3 SO4 C 361 mGLU.D3048 126.81 23.83 23.33 125.89 23.48 23.48 128.36 22.79 21.72 129.53 22.58 21.40 127.98 22.97 23.18 127.72 21.60 23.80 2 0 18.07-999 ?-999 ?-999 ? O3 SO4 C 361 mASP~D3049 127.38 22.88 20.82 126.47 23.06 21.21 126.63 23.45 18.52 125.55 23.82 18.97 127.64 22.73 19.40 127.67 21.24 19.04 2 0 19.28-999 ?-999 ?-999 ? O3 SO4 C 361 mLEU~D3050 126.99 23.64 17.25 127.89 23.27 17.02 124.72 23.77 16.17 123.76 24.54 16.09 126.14 24.33 16.29 126.79 24.35 14.90 3 0 20.29-999 ?-999 ?-999 ? O3 SO4 C 361 mASP~D3051 124.59 22.45 16.14 125.46 21.95 16.20 122.32 22.26 17.10 121.18 22.62 16.81 123.28 21.81 16.02 123.43 20.28 16.05 2 0 23.86-999 ?-999 ?-999 ? O3 SO4 C 361 mGLU~D3052 122.76 22.23 18.35 123.70 21.89 18.45 121.48 24.09 19.26 120.31 24.42 19.45 121.93 22.65 19.47 122.69 22.55 20.79 2 0 23.16-999 ?-999 ?-999 ? O3 SO4 C 361 mLEU~D3053 122.42 24.94 18.87 123.33 24.53 18.75 121.10 26.54 17.54 120.12 27.27 17.73 122.14 26.35 18.64 123.42 27.10 18.29 3 0 21.13-999 ?-999 ?-999 ? O3 SO4 C 361 mMETD3054 121.30 25.90 16.40 122.14 25.35 16.38 118.97 25.54 15.70 117.97 26.11 15.30 120.37 26.00 15.28 120.84 25.14 14.10 2 0 23.95-999 ?-999 ?-999 ? O3 SO4 C 361 mGLU~D3055 118.92 24.50 16.53 119.82 24.12 16.79 116.94 24.99 17.89 115.73 25.19 17.76 117.65 23.97 17.01 117.88 22.68 17.81 2 0 25.30-999 ?-999 ?-999 ? O1 SO4 D 661 mALA~D3056 117.69 25.62 18.78 118.65 25.35 18.77 116.59 27.82 18.89 115.47 28.27 19.12 117.13 26.62 19.68 118.19 27.09 20.67 2 0 22.41-999 ?-999 ?-999 ? O4 SO4 D 261 mVAL~D3057 117.39 28.31 17.96 118.27 27.85 17.88 115.71 29.15 16.37 114.77 29.94 16.40 117.00 29.45 17.14 118.10 29.81 16.13 3 0 21.11-999 ?-999 ?-999 ? O4 SO4 D 261 mLYS~D3058 115.69 28.01 15.68 116.53 27.48 15.75 113.28 27.53 15.80 112.20 27.97 15.40 114.52 27.61 14.91 114.78 26.25 14.26 2 0 20.72-999 ?-999 ?-999 ? O1 SO4 D 661 mALA~D3059 113.44 26.98 17.00 114.37 26.68 17.19 111.79 28.20 18.40 110.58 28.40 18.52 112.32 26.85 17.92 112.74 26.00 19.12 2 0 19.46-999 ?-999 ?-999 ? O1 SO4 D 661 mALA~D3060 112.70 29.14 18.67 113.64 28.85 18.53 111.56 31.22 18.02 110.54 31.87 18.27 112.30 30.47 19.13 113.54 31.26 19.57 2 0 17.04-999 ?-999 ?-999 ? O1 SO4 D 661 mHIS~D3061 112.08 31.12 16.80 112.91 30.57 16.77 110.08 31.18 15.42 109.10 31.91 15.29 111.49 31.75 15.63 112.36 31.44 14.41 3 0 15.71-999 ?-999 ?-999 ? O1 SO4 D 661 mGLU~D3062 110.01 29.85 15.39 110.90 29.40 15.51 107.72 29.52 16.25 106.54 29.67 15.93 108.77 29.12 15.20 109.06 27.62 15.31 2 0 15.63-999 ?-999 ?-999 ? O1 SO4 D 661 mALA~D3063 108.15 29.71 17.49 109.13 29.57 17.61 106.56 31.43 18.34 105.39 31.61 18.72 107.24 30.08 18.57 107.99 30.10 19.90 2 0 13.74-999 ?-999 ?-999 ? O1 SO4 D 661 mVAL~D3064 107.28 32.38 17.75 108.21 32.13 17.51 105.70 33.58 16.33 104.68 34.28 16.30 106.68 33.69 17.49 107.76 34.76 17.21 3 0 10.63-999 ?-999 ?-999 ? O1 SO4 D 661 mLEU~D3065 106.00 32.71 15.36 106.87 32.23 15.49 103.79 31.90 14.74 102.71 32.28 14.30 105.10 32.51 14.23 105.73 31.57 13.20 3 0 11.08-999 ?-999 ?-999 ? O1 SO4 D 661 mGLN~D3066 103.91 30.95 15.67 104.85 30.74 15.94 101.91 31.23 17.10 100.70 31.04 17.24 102.74 30.29 16.24 103.15 29.08 17.08 2 0 11.50-999 ?-999 ?-999 ? O1 SO4 D 661 mALA~D3067 102.55 32.22 17.69 103.53 32.26 17.51 100.93 34.04 17.65 100.13 34.83 18.16 101.83 33.17 18.53 102.81 34.03 19.32 2 0 8.41-999 ?-999 ?-999 ? O1 SO4 D 661 mGLY.D3068 101.08 33.92 16.33 101.79 33.27 16.04 100.89 35.76 14.55 100.16 36.49 13.87 100.25 34.67 15.41-999.99-999.99-999.99 1 0 6.93-999 ?-999 ?-999 ? O1 SO4 D 661 mSER.D3069 102.21 35.86 14.53 102.69 35.19 15.11 103.01 36.43 12.28 103.32 35.27 12.02 102.88 36.88 13.73 104.26 37.19 14.32 2 0 6.99-999 ?-999 ?-999 ? O1 SO4 D 661 mASP.D3070 102.78 37.34 11.34 102.53 38.24 11.68 104.23 37.40 9.31 104.53 37.08 8.16 102.89 37.00 9.92 101.75 37.64 9.12 2 0 9.01-999 ?-999 ?-999 ? O4 SO4 D 661 mARG^D3071 105.04 38.10 10.10 104.67 38.31 11.00 107.28 38.56 10.85 107.18 39.46 11.69 106.36 38.51 9.64 106.31 39.88 8.96 2 0 10.46-999 ?-999 ?-999 ? O4 SO4 D 661 mVAL^D3072 108.18 37.59 10.93 108.15 36.94 10.18 110.54 37.81 11.57 111.05 37.20 10.63 109.12 37.50 12.03 109.06 36.10 12.67 3 0 11.93-999 ?-999 ?-999 ? O4 SO4 D 661 mTYR^D3073 111.16 38.78 12.24 110.61 39.19 12.96 113.41 38.60 13.00 113.28 38.96 14.17 112.52 39.19 11.92 112.61 40.71 11.93 3 0 13.83-999 ?-999 ?-999 ? O4 SO4 A 461 mTHR^D3074 114.31 37.70 12.62 114.32 37.51 11.64 116.68 37.33 13.35 117.18 37.23 12.22 115.20 37.07 13.59 114.95 35.54 13.64 2 0 17.18-999 ?-999 ?-999 ? O1 SO4 D 661 mTHR^D3075 117.37 37.67 14.43 116.83 37.71 15.27 119.58 37.03 15.28 119.22 36.82 16.45 118.78 37.96 14.37 119.04 39.43 14.75 2 0 18.56-999 ?-999 ?-999 ? O2 SO4 D 261 mLEU^D3076 120.65 36.47 14.74 120.80 36.71 13.78 122.97 35.95 15.32 123.45 36.07 14.20 121.51 35.57 15.49 121.31 34.13 15.03 3 0 20.20-999 ?-999 ?-999 ? O3 SO4 C 361 mLYS^D3077 123.65 36.17 16.43 123.10 36.08 17.27 125.75 35.29 17.07 125.38 34.86 18.16 125.07 36.49 16.43 125.34 37.75 17.27 2 0 16.61-999 ?-999 ?-999 ? O3 SO4 C 361 mILE^D3078 126.74 34.74 16.38 126.94 35.19 15.51 128.95 33.82 17.07 129.64 34.22 16.13 127.46 33.57 16.87 127.33 32.38 15.88 3 0 14.81-999 ?-999 ?-999 ? O3 SO4 C 361 mASP^D3079 129.43 33.60 18.28 128.75 33.33 18.96 131.36 32.35 18.89 131.15 31.82 19.99 130.86 33.76 18.57 131.09 34.68 19.76 2 0 11.16-999 ?-999 ?-999 ? O3 SO4 C 361 mASP^D3080 132.01 31.74 17.91 132.12 32.29 17.08 134.03 30.38 18.16 134.73 30.38 17.15 132.51 30.38 18.05 132.08 29.57 16.82 2 0 11.88-999 ?-999 ?-999 ? O3 SO4 C 361 mARG^D3081 134.54 30.37 19.39 133.85 30.37 20.11 136.43 28.94 19.92 135.99 28.33 20.89 135.98 30.37 19.62 136.33 31.29 20.80 2 0 -9.34-999 ?-999 ?-999 ? O3 SO4 C 361s mARG.D3082 137.32 28.42 19.07 137.62 29.05 18.35 139.14 26.85 19.92 139.45 25.74 20.34 137.80 27.05 19.20 137.91 26.42 17.81 2 0 11.44-999 ?-999 ?-999 ? O4 SO4 C 361 mASP.D3083 139.93 27.92 20.06 139.56 28.76 19.68 141.17 28.12 22.21 142.20 28.26 22.86 141.22 27.80 20.72 142.25 28.69 20.03 2 0 9.52-999 ?-999 ?-999 ? O4 SO4 C 361 mALA.D3084 139.96 28.24 22.75 139.21 28.11 22.11 138.35 28.23 24.55 137.47 28.13 23.69 139.79 28.53 24.16 140.12 30.00 24.44 2 0 7.58-999 ?-999 ?-999 ? O4 SO4 C 361 mASP.D3085 138.10 28.05 25.84 138.89 28.13 26.44 136.27 28.98 27.08 136.66 29.17 28.23 136.75 27.77 26.30 136.72 26.52 27.19 2 0 9.13-999 ?-999 ?-999 ? O4 SO4 C 361 mARG.D3086 135.44 29.79 26.44 135.19 29.51 25.52 133.44 31.08 27.09 132.79 31.00 26.05 134.95 31.00 27.09 135.52 32.23 26.39 2 0 -7.53-999 ?-999 ?-999 ? O3 SO4 C 361s mGLY~D3087 132.87 31.24 28.28 133.50 31.25 29.06 131.09 32.85 28.48 131.98 33.70 28.41 131.43 31.37 28.39-999.99-999.99-999.99 1 0 9.99-999 ?-999 ?-999 ? O3 SO4 C 361 mLEU~D3088 129.81 33.15 28.63 129.19 32.36 28.67 130.02 35.25 29.88 130.52 36.37 29.73 129.36 34.53 28.72 127.83 34.58 28.87 3 0 10.58-999 ?-999 ?-999 ? O3 SO4 C 361 mARG~D3089 130.04 34.60 31.05 129.61 33.70 31.03 132.14 35.43 32.02 132.68 36.45 32.45 130.65 35.19 32.23 130.43 34.30 33.46 2 0 10.96-999 ?-999 ?-999 ? O1 SO4 C 361 mASP~D3090 132.81 34.49 31.36 132.27 33.71 31.06 134.51 35.85 30.23 135.43 36.63 30.50 134.24 34.65 31.11 134.82 33.40 30.44 2 0 7.56-999 ?-999 ?-999 ? O1 SO4 C 361 mLYS~D3091 133.71 36.01 29.17 133.01 35.31 29.07 133.68 38.47 28.95 134.40 39.42 28.70 133.89 37.13 28.25 132.92 37.00 27.07 2 0 5.93-999 ?-999 ?-999 ? O3 SO4 C 361 mVAL~D3092 132.70 38.52 29.84 132.19 37.66 29.95 133.57 40.10 31.52 134.01 41.25 31.54 132.41 39.73 30.59 131.12 39.57 31.43 3 0 8.80-999 ?-999 ?-999 ? O1 SO4 C 361 mGLU~D3093 134.05 39.13 32.28 133.62 38.24 32.16 136.45 39.81 32.52 137.19 40.64 33.04 135.15 39.40 33.21 135.38 38.17 34.10 2 0 8.02-999 ?-999 ?-999 ? O1 SO4 C 361 mSER~D3094 136.72 39.24 31.35 136.05 38.57 31.03 137.96 41.08 30.30 138.99 41.74 30.42 137.94 39.58 30.62 138.04 38.79 29.31 2 0 -4.57-999 ?-999 ?-999 ? O1 SO4 C 361s mVAL~D3095 136.81 41.60 29.88 136.05 40.95 29.82 136.73 43.90 30.79 137.44 44.90 30.83 136.71 43.01 29.55 135.43 43.31 28.73 3 0 7.04-999 ?-999 ?-999 ? O1 SO4 C 361 mLYS~D3096 135.96 43.53 31.81 135.44 42.69 31.67 137.30 44.48 33.65 137.67 45.55 34.12 135.92 44.33 33.03 134.97 43.71 34.06 2 0 9.99-999 ?-999 ?-999 ? O1 SO4 C 361 mGLU~D3097 138.06 43.39 33.62 137.62 42.60 33.19 140.31 44.35 33.42 141.29 44.84 33.97 139.41 43.37 34.17 139.98 41.95 34.02 2 0 9.12-999 ?-999 ?-999 ? O1 SO4 C 361 mLYS~D3098 139.96 44.66 32.18 139.11 44.23 31.86 140.35 47.02 31.31 141.02 47.83 30.68 140.78 45.56 31.38 140.93 45.00 29.97 2 0 9.18-999 ?-999 ?-999 ? O1 SO4 C 361 mILE~D3099 139.23 47.36 31.94 138.76 46.60 32.39 138.91 49.27 33.39 139.37 48.49 34.26 138.75 48.74 31.97 137.26 48.85 31.56 3 0 12.39-999 ?-999 ?-999 ? O1 SO4 C 361