HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-AUG-06 2I6E COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; SOURCE 3 ORGANISM_TAXID: 1299; SOURCE 4 STRAIN: DEINOCOCCUS RADIODURANS; SOURCE 5 GENE: DR_0370; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: DE3; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET, T7 AUTHOR R.TYAGI,D.KUMARAN,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 50 8 HET MSE A 115 8 HET MSE A 175 8 HET MSE A 223 8 HET MSE B 50 8 HET MSE B 115 8 HET MSE B 175 8 HET MSE B 223 8 HET MSE C 50 8 HET MSE C 115 8 HET MSE C 175 8 HET MSE C 223 8 HET MSE D 50 8 HET MSE D 115 8 HET MSE D 175 8 HET MSE D 223 8 HET MSE E 50 8 HET MSE E 115 8 HET MSE E 175 8 HET MSE E 223 8 HET MSE F 50 8 HET MSE F 115 8 HET MSE F 175 8 HET MSE F 223 8 HET MSE G 50 8 HET MSE G 115 8 HET MSE G 175 8 HET MSE G 223 8 HET MSE H 50 8 HET MSE H 115 8 HET MSE H 175 8 HET MSE H 223 8 HET SO4 A 701 5 HET SO4 B 702 5 HET SO4 C 703 5 HET SO4 D 704 5 HET SO4 E 705 5 HET SO4 F 706 5 HET SO4 G 707 5 HET SO4 G 708 5 HET SO4 A 709 5 HET SO4 B 710 5 HET SO4 C 711 5 HET SO4 D 712 5 HET SO4 E 713 5 HET SO4 F 714 5 HET SO4 G 715 5 HET SO4 H 716 5 HET SO4 B 717 5 HET SO4 F 718 5 SITE 1 AC1 8 THR A 174 MSE A 175 ARG A 250 HIS A 254 SITE 1 AC2 7 ARG A 228 HIS A 262 THR B 174 MSE B 175 SITE 1 AC3 9 THR C 174 MSE C 175 ARG C 250 HOH C 718 SITE 1 AC4 8 ARG C 228 HIS C 262 THR D 174 MSE D 175 SITE 1 AC5 8 THR E 174 MSE E 175 ARG E 250 HOH E 717 SITE 1 AC6 9 ARG E 228 HIS E 262 HOH E 749 THR F 174 SITE 1 AC7 8 THR G 174 MSE G 175 ARG G 250 HOH G 726 SITE 1 AC8 8 ARG G 228 HIS G 262 HOH G 725 HOH G 744 SITE 1 AC9 8 PRO A 47 ASN A 51 SER A 65 SER A 113 SITE 1 BC1 7 ASN B 51 SER B 65 SER B 113 ALA B 114 SITE 1 BC2 6 SER C 65 SER C 113 ALA C 114 MSE C 115 SITE 1 BC3 7 ASN D 51 SER D 65 SER D 113 ALA D 114 SITE 1 BC4 7 ASN E 51 SER E 65 GLN E 112 SER E 113 SITE 1 BC5 9 PRO F 47 SER F 65 SER F 113 ALA F 114 SITE 1 BC6 7 ASN G 51 SER G 65 SER G 113 ALA G 114 SITE 1 BC7 8 ASN H 51 SER H 65 GLN H 112 SER H 113 SITE 1 BC8 4 GLU B 68 HIS B 72 HIS C 72 HOH C 750 SITE 1 BC9 6 GLU F 68 HIS F 72 HOH F 828 HOH F 829 mPRO.A 16 60.11 -13.96 129.19 60.52 -14.08 130.09 59.22 -12.33 127.48 58.69 -12.06 126.40 59.50 -13.79 127.85 58.22 -14.61 127.85 3 0 25.63-999 ?-999 ?-999 ? O2 SO4 A 709 mTYR.A 17 59.56 -11.39 128.37 59.95 -11.75 129.22 60.18 -9.08 129.02 59.84 -8.89 130.18 59.35 -9.97 128.09 57.88 -9.58 128.22 3 0 22.22-999 ?-999 ?-999 ? O2 SO4 A 709 mARG.A 18 61.26 -8.52 128.47 61.38 -8.73 127.50 61.71 -6.21 129.35 60.91 -5.72 128.54 62.16 -7.66 129.23 63.56 -7.70 128.62 2 0 19.12-999 ?-999 ?-999 ? O1 SO4 A 709 mALA.A 19 62.25 -5.52 130.35 62.88 -6.06 130.91 63.22 -3.48 131.16 63.91 -4.07 131.98 61.95 -4.12 130.61 60.83 -4.00 131.62 2 0 16.08-999 ?-999 ?-999 ? O1 SO4 A 709 mGLY^A 20 63.51 -2.27 130.71 62.87 -1.89 130.04 64.38 -0.27 131.87 64.12 0.75 131.23 64.70 -1.58 131.17-999.99-999.99-999.99 1 0 12.93-999 ?-999 ?-999 ? O1 SO4 A 709 mTRP^A 21 64.39 -0.30 133.19 64.62 -1.19 133.58 65.35 1.68 134.27 66.46 1.15 134.31 64.09 0.88 133.98 63.47 0.48 135.32 3 0 12.06-999 ?-999 ?-999 ? O1 SO4 A 709 mILE.A 22 65.17 2.98 134.47 64.22 3.29 134.35 65.74 4.55 136.07 65.08 5.59 135.99 66.27 3.85 134.82 66.59 4.87 133.72 3 0 9.77-999 ?-999 ?-999 ? O1 SO4 A 709 mHIS.A 23 66.00 3.91 137.20 66.54 3.08 137.07 66.07 5.72 139.00 66.97 5.79 139.83 65.57 4.37 138.51 65.92 3.31 139.56 3 0 12.53-999 ?-999 ?-999 ? O1 SO4 A 709 mPHE~A 24 65.49 6.80 138.48 64.81 6.62 137.77 64.85 8.38 140.05 63.81 7.73 140.10 65.87 8.11 138.96 65.72 9.18 137.86 3 0 11.58-999 ?-999 ?-999 ? O1 SO4 A 709 mTHR~A 25 65.14 9.32 140.93 66.02 9.78 140.79 62.85 10.06 141.41 61.81 9.59 141.87 64.21 9.65 141.99 64.77 10.78 142.85 2 0 14.71-999 ?-999 ?-999 ? O1 SO4 A 709 mASN~A 26 62.88 10.90 140.38 63.79 11.16 140.08 60.68 10.31 139.27 59.57 10.62 138.87 61.64 11.38 139.77 61.94 12.36 138.62 2 0 13.66-999 ?-999 ?-999 ? O1 SO4 A 709 mVAL~A 27 61.09 9.05 139.30 62.01 8.89 139.67 59.80 7.00 139.91 59.04 6.07 139.67 60.21 8.00 138.82 60.85 7.28 137.60 3 0 13.81-999 ?-999 ?-999 ? O1 SO4 A 709 mALA~A 28 60.29 7.23 141.13 60.86 8.05 141.19 58.51 6.17 142.58 58.10 5.08 142.97 60.00 6.37 142.27 60.71 6.89 143.52 2 0 15.45-999 ?-999 ?-999 ? O1 SO4 B 702 mPRO~A 29 57.69 7.22 142.40 58.10 8.08 142.08 55.64 5.94 141.82 54.57 5.41 142.14 56.27 7.01 142.71 55.66 8.39 142.48 3 0 12.23-999 ?-999 ?-999 ? O1 SO4 B 702 mILE~A 30 56.31 5.61 140.73 57.18 6.09 140.60 56.47 3.28 139.88 55.81 2.24 139.86 55.78 4.63 139.79 55.90 5.13 138.34 3 0 10.71-999 ?-999 ?-999 ? O1 SO4 B 702 mLEU~A 31 57.80 3.30 140.00 58.20 4.21 140.05 58.77 1.44 141.42 58.83 0.22 141.55 58.56 2.06 140.04 59.92 2.28 139.37 3 0 13.88-999 ?-999 ?-999 ? O1 SO4 B 702 mASP~A 32 58.87 2.28 142.45 58.78 3.24 142.21 58.19 0.70 144.38 58.58 0.01 145.31 59.10 1.79 143.81 59.15 2.97 144.77 2 0 15.60-999 ?-999 ?-999 ? O1 SO4 B 702 mSER.A 33 56.97 0.56 143.86 56.75 1.19 143.12 55.61 -1.42 143.29 54.77 -2.29 143.52 56.08 -0.47 144.39 54.86 0.16 145.08 2 0 14.12-999 ?-999 ?-999 ? O1 SO4 B 702 mLEU.A 34 56.16 -1.24 142.10 56.82 -0.50 142.05 56.03 -3.56 141.25 57.02 -3.95 141.88 55.79 -2.08 140.97 56.58 -1.66 139.73 3 0 13.36-999 ?-999 ?-999 ? O1 SO4 B 702 mGLU.A 35 55.09 -4.38 140.79 54.34 -3.91 140.32 55.08 -6.43 139.56 54.01 -6.54 138.97 55.15 -5.82 140.95 53.98 -6.31 141.80 2 0 15.36-999 ?-999 ?-999 ? O1 SO4 B 702 mLEU.A 36 56.24 -6.81 139.03 57.03 -6.65 139.63 55.45 -8.64 137.60 55.65 -9.62 138.31 56.34 -7.41 137.71 57.80 -7.80 137.44 3 0 16.92-999 ?-999 ?-999 ? O1 SO4 B 702 mPRO.A 37 54.45 -8.60 136.70 54.38 -7.75 136.17 54.26 -10.95 135.94 55.40 -10.85 135.49 53.54 -9.73 136.53 52.47 -9.18 135.60 3 0 17.29-999 ?-999 ?-999 ? O1 SO4 B 702 mPRO.A 38 53.59 -12.11 135.94 52.67 -12.08 136.35 54.52 -13.12 133.91 53.65 -12.73 133.13 54.20 -13.32 135.39 53.12 -14.38 135.60 3 0 20.86-999 ?-999 ?-999 ? O1 SO4 B 702 mGLY.A 39 55.77 -13.35 133.54 56.39 -13.63 134.27 56.96 -11.96 131.81 57.33 -11.77 130.66 56.15 -13.19 132.15-999.99-999.99-999.99 1 0 22.18-999 ?-999 ?-999 ? O1 SO4 B 702 mVAL.A 40 57.23 -11.12 132.81 56.86 -11.38 133.70 59.18 -9.78 133.55 59.04 -10.04 134.75 58.02 -9.91 132.57 57.16 -8.63 132.65 3 0 20.49-999 ?-999 ?-999 ? O1 SO4 B 702 mTHR.A 41 60.33 -9.37 133.03 60.29 -9.19 132.05 61.97 -7.75 133.72 61.54 -7.04 132.81 61.52 -9.20 133.84 62.65 -10.11 133.34 2 0 21.57-999 ?-999 ?-999 ? O1 SO4 A 709 mALA.A 42 62.84 -7.32 134.62 63.12 -7.99 135.31 64.79 -5.88 134.95 65.29 -6.68 135.74 63.33 -5.95 134.57 62.51 -5.06 135.50 2 0 18.35-999 ?-999 ?-999 ? O1 SO4 A 709 mILE^A 43 65.48 -4.89 134.38 64.93 -4.32 133.77 67.12 -3.17 134.59 66.44 -2.47 133.84 66.89 -4.68 134.63 67.73 -5.36 133.54 3 0 16.58-999 ?-999 ?-999 ? O1 SO4 A 709 mTHR^A 44 68.05 -2.69 135.40 68.54 -3.37 135.94 69.71 -0.89 134.93 70.54 -1.77 134.66 68.32 -1.25 135.44 68.13 -0.72 136.88 2 0 13.90-999 ?-999 ?-999 ? O1 SO4 A 709 mGLY.A 45 69.96 0.41 134.79 69.20 1.01 135.04 71.17 2.38 134.03 70.38 3.09 134.66 71.24 0.89 134.31-999.99-999.99-999.99 1 0 11.45-999 ?-999 ?-999 ? O4 SO4 A 709 mVAL~A 46 71.98 2.85 133.09 72.56 2.15 132.67 71.33 4.53 131.38 71.23 3.64 130.53 72.02 4.26 132.72 73.48 4.76 132.64 3 0 7.98-999 ?-999 ?-999 ? O4 SO4 A 709 mPRO~A 47 70.85 5.77 131.18 70.99 6.40 131.93 70.81 5.50 128.69 70.14 4.81 127.92 70.17 6.13 129.93 70.26 7.66 129.93 3 0 -4.63-999 ?-999 ?-999 ? O4 SO4 A 709s mTHR~A 48 72.10 5.73 128.53 72.51 6.31 129.24 72.57 3.70 127.23 72.23 3.23 126.14 72.86 5.19 127.40 74.38 5.36 127.63 2 0 5.26-999 ?-999 ?-999 ? O4 SO4 A 709 mGLN~A 49 72.72 2.98 128.34 73.01 3.52 129.13 71.11 1.12 127.91 70.98 0.40 126.92 72.49 1.54 128.39 72.69 1.05 129.83 2 0 8.67-999 ?-999 ?-999 ? O4 SO4 A 709 mMETA 50 70.09 1.57 128.62 70.35 2.16 129.39 68.31 1.61 126.86 67.62 0.83 126.18 68.71 1.24 128.29 67.77 1.90 129.31 2 0 8.93-999 ?-999 ?-999 ? O4 SO4 A 709 mASN~A 51 68.74 2.78 126.41 69.28 3.30 127.07 68.81 2.20 124.04 67.96 1.70 123.30 68.43 3.25 125.07 69.19 4.54 124.78 2 0 -6.74-999 ?-999 ?-999 ? O2 SO4 A 709s mALA~A 52 70.10 1.87 124.01 70.66 2.37 124.67 69.89 -0.44 123.21 69.53 -1.07 122.21 70.64 0.88 123.08 72.11 0.67 123.35 2 0 9.58-999 ?-999 ?-999 ? O2 SO4 A 709 mALA~A 53 69.65 -0.83 124.46 70.00 -0.21 125.16 67.58 -2.08 124.11 67.17 -3.07 123.51 68.96 -2.07 124.76 68.82 -2.24 126.26 2 0 12.06-999 ?-999 ?-999 ? O2 SO4 A 709 mLEU~A 54 66.87 -0.96 124.24 67.32 -0.23 124.75 65.56 -1.04 122.15 64.81 -1.85 121.59 65.53 -0.86 123.67 64.91 0.49 124.02 3 0 11.48-999 ?-999 ?-999 ? O2 SO4 A 709 mLEU~A 55 66.43 -0.28 121.50 66.97 0.32 122.09 67.01 -1.68 119.53 66.50 -2.16 118.52 66.57 -0.32 120.05 67.57 0.75 119.60 3 0 11.88-999 ?-999 ?-999 ? O2 SO4 A 709 mSER~A 56 67.95 -2.31 120.23 68.28 -1.81 121.03 67.39 -4.70 120.11 66.79 -5.26 119.19 68.44 -3.62 119.82 69.75 -3.95 120.54 2 0 14.75-999 ?-999 ?-999 ? O2 SO4 A 709 mGLY~A 57 67.18 -4.98 121.39 67.73 -4.45 122.04 66.55 -6.54 123.16 65.78 -7.32 123.73 66.22 -5.99 121.78-999.99-999.99-999.99 1 0 16.61-999 ?-999 ?-999 ? O2 SO4 A 709 mGLU.A 58 67.69 -6.12 123.70 68.21 -5.49 123.12 67.04 -6.22 126.04 67.01 -6.75 127.15 68.14 -6.55 125.03 69.42 -5.81 125.44 2 0 16.53-999 ?-999 ?-999 ? O2 SO4 A 709 mVAL.A 59 66.14 -5.34 125.62 66.30 -5.01 124.69 63.87 -4.59 125.47 64.10 -4.28 124.31 65.02 -4.89 126.43 65.42 -3.62 127.23 3 0 15.36-999 ?-999 ?-999 ? O2 SO4 A 709 mASP.A 60 62.63 -4.68 125.96 62.58 -4.92 126.93 60.67 -3.18 125.42 59.82 -2.77 124.63 61.46 -4.45 125.11 60.53 -5.65 125.18 2 0 16.20-999 ?-999 ?-999 ? O2 SO4 A 709 mILE^A 61 60.94 -2.59 126.57 61.64 -3.05 127.12 61.17 -0.65 127.98 61.87 -1.29 128.76 60.26 -1.37 126.99 58.91 -1.68 127.67 3 0 14.27-999 ?-999 ?-999 ? O1 SO4 A 709 mALA^A 62 61.16 0.67 127.95 60.55 1.08 127.27 61.57 2.88 128.97 60.89 3.41 128.09 62.00 1.44 128.86 63.47 1.37 128.41 2 0 10.99-999 ?-999 ?-999 ? O1 SO4 A 709 mASN^A 63 61.96 3.52 130.06 62.48 2.97 130.71 62.83 5.67 129.67 63.90 5.73 130.27 61.64 4.92 130.26 61.46 5.24 131.75 2 0 8.93-999 ?-999 ?-999 ? O1 SO4 A 709 mVAL^A 64 62.63 6.20 128.46 61.72 6.06 128.09 63.36 8.41 127.68 62.19 8.81 127.78 63.69 6.93 127.77 63.91 6.38 126.34 3 0 5.75-999 ?-999 ?-999 ? O1 SO4 A 709 mSER^A 65 64.39 9.23 127.48 65.27 8.78 127.40 63.29 11.04 126.20 63.17 10.28 125.24 64.20 10.67 127.38 65.55 11.37 127.21 2 0 -4.11-999 ?-999 ?-999 ? O1 SO4 A 709s mALA~A 66 62.65 12.19 126.30 62.82 12.71 127.13 62.51 12.65 123.90 61.96 12.25 122.88 61.76 12.63 125.23 61.21 14.01 125.54 2 0 7.37-999 ?-999 ?-999 ? O1 SO4 A 709 mVAL~A 67 63.76 13.11 123.92 64.08 13.38 124.83 64.83 11.83 122.10 64.83 11.68 120.88 64.56 13.19 122.71 65.93 13.87 122.97 3 0 6.09-999 ?-999 ?-999 ? O2 SO4 A 709 mGLU~A 68 65.08 10.83 122.94 65.08 11.09 123.91 64.09 9.01 121.73 64.17 8.50 120.62 65.34 9.48 122.46 65.65 8.56 123.64 2 0 4.72-999 ?-999 ?-999 ? O2 SO4 A 709 mPHE~A 69 62.93 9.20 122.35 63.02 9.64 123.25 61.36 9.53 120.47 60.96 8.92 119.48 61.66 8.79 121.77 60.53 9.04 122.78 3 0 8.22-999 ?-999 ?-999 ? O2 SO4 A 709 mILE~A 70 61.55 10.84 120.46 61.87 11.22 121.33 62.24 11.20 118.12 61.79 10.99 117.00 61.30 11.62 119.26 61.50 13.12 119.55 3 0 9.98-999 ?-999 ?-999 ? O2 SO4 A 709 mARG~A 71 63.53 11.08 118.41 63.78 11.27 119.36 64.18 9.33 116.76 64.62 9.05 115.65 64.48 10.69 117.38 65.92 10.67 117.92 2 0 9.31-999 ?-999 ?-999 ? O2 SO4 A 709 mHIS~A 72 63.45 8.48 117.47 63.15 8.82 118.36 61.63 6.87 116.92 61.20 5.72 117.06 63.13 7.15 116.94 63.85 6.07 117.75 3 0 10.73-999 ?-999 ?-999 ? O2 SO4 A 709 mALA.A 73 60.83 7.91 116.74 61.31 8.78 116.63 58.92 6.93 115.53 57.78 6.46 115.48 59.37 7.79 116.70 58.74 9.17 116.60 2 0 13.16-999 ?-999 ?-999 ? O2 SO4 A 709 mASP.A 74 59.83 6.73 114.58 60.71 7.18 114.75 59.29 4.47 113.82 58.32 3.86 113.39 59.54 5.92 113.41 60.72 5.99 112.42 2 0 15.84-999 ?-999 ?-999 ? O2 SO4 A 709 mTHR.A 75 60.16 3.95 114.67 60.88 4.57 114.97 59.56 2.38 116.54 59.31 1.25 116.97 60.05 2.56 115.11 61.41 1.84 114.95 2 0 15.55-999 ?-999 ?-999 ? O2 SO4 A 709 mLEU^A 76 59.40 3.48 117.26 59.61 4.34 116.78 57.61 4.08 118.94 57.21 5.04 118.27 58.95 3.41 118.65 60.02 4.01 119.58 3 0 13.74-999 ?-999 ?-999 ? O2 SO4 A 709 mALA^A 77 56.94 3.56 119.96 57.39 2.77 120.38 55.79 4.28 121.93 56.59 3.62 122.59 55.66 4.09 120.42 54.53 3.11 120.11 2 0 15.34-999 ?-999 ?-999 ? O2 SO4 A 709 mALA^A 78 55.00 5.20 122.47 54.40 5.67 121.83 53.70 5.13 124.54 52.67 5.12 123.86 55.03 5.48 123.90 55.36 6.95 124.14 2 0 14.63-999 ?-999 ?-999 ? O2 SO4 A 709 mLEU^A 79 53.71 4.83 125.83 54.61 4.83 126.27 51.69 5.83 126.42 52.28 6.91 126.43 52.46 4.53 126.51 52.72 4.14 127.97 3 0 13.00-999 ?-999 ?-999 ? O1 SO4 B 702 mPRO^A 80 50.36 5.75 126.33 49.98 4.83 126.34 49.25 7.71 127.52 48.72 8.81 127.49 49.55 6.97 126.23 48.28 6.47 125.57 3 0 11.98-999 ?-999 ?-999 ? O1 SO4 B 702 mASP^A 81 49.60 7.13 128.66 50.08 6.25 128.55 50.44 7.75 130.95 50.22 7.82 132.16 49.29 7.75 129.95 48.09 7.01 130.56 2 0 8.59-999 ?-999 ?-999 ? O3 SO4 B 702 mPHE^A 82 51.67 7.67 130.45 51.72 7.62 129.45 53.87 8.66 130.88 54.25 8.70 129.72 52.83 7.65 131.32 53.44 6.26 131.36 3 0 9.84-999 ?-999 ?-999 ? O1 SO4 B 702 mSER^A 83 54.34 9.46 131.82 53.97 9.31 132.74 56.00 11.02 132.71 55.59 10.78 133.84 55.32 10.47 131.49 54.65 11.65 130.78 2 0 12.37-999 ?-999 ?-999 ? O3 SO4 B 702 mVAL^A 84 57.05 11.77 132.44 57.30 11.81 131.47 57.78 13.85 132.88 58.58 14.16 131.99 57.78 12.45 133.47 59.22 11.93 133.61 3 0 12.07-999 ?-999 ?-999 ? O1 SO4 A 709 mALA^A 85 56.84 14.66 133.32 56.24 14.27 134.02 56.51 17.01 133.95 56.33 16.60 135.10 56.71 16.02 132.81 55.54 16.09 131.83 2 0 13.77-999 ?-999 ?-999 ? O1 SO4 A 709 mVAL^A 86 56.56 18.30 133.64 56.73 18.47 132.67 55.92 20.65 133.98 56.02 20.82 132.77 56.37 19.35 134.64 57.68 19.69 135.41 3 0 15.78-999 ?-999 ?-999 ? O3 SO4 A 701 mLEU.A 87 55.43 21.56 134.80 55.37 21.26 135.75 55.75 23.78 135.29 55.40 23.85 136.46 55.01 22.87 134.34 53.51 23.09 134.53 3 0 15.67-999 ?-999 ?-999 ? O3 SO4 A 701 mGLY.A 88 56.78 24.45 134.79 56.96 24.31 133.81 58.86 24.66 136.05 59.35 23.79 135.34 57.56 25.34 135.63-999.99-999.99-999.99 1 0 14.23-999 ?-999 ?-999 ? O3 SO4 A 701 mPRO.A 89 59.43 25.02 137.20 58.94 25.73 137.71 60.63 22.88 137.78 59.60 22.33 138.18 60.69 24.40 137.64 60.97 25.09 138.98 3 0 12.51-999 ?-999 ?-999 ? O3 SO4 A 701 mVAL.A 90 61.73 22.22 137.46 62.48 22.80 137.13 62.85 20.45 138.67 62.77 19.42 139.33 61.83 20.77 137.58 62.27 20.13 136.24 3 0 13.19-999 ?-999 ?-999 ? O3 SO4 A 701 mTYR.A 91 63.80 21.38 138.87 63.70 22.17 138.27 65.91 20.16 139.55 66.90 20.03 140.27 64.87 21.25 139.86 64.31 21.00 141.26 3 0 12.47-999 ?-999 ?-999 ? O3 SO4 A 701 mSER.A 92 65.71 19.40 138.49 64.89 19.62 137.96 67.34 18.46 136.83 68.07 17.56 136.42 66.64 18.32 138.16 65.92 16.97 138.18 2 0 13.09-999 ?-999 ?-999 ? O1 SO4 A 709 mVAL^A 93 67.10 19.57 136.16 66.46 20.20 136.60 68.20 21.26 135.02 67.53 22.20 134.59 67.72 19.84 134.87 66.71 19.72 133.74 3 0 11.52-999 ?-999 ?-999 ? O3 SO4 A 709 mASN^A 94 69.37 21.39 135.64 69.80 20.52 135.87 71.25 23.10 135.26 72.14 22.29 135.00 69.96 22.69 135.97 70.23 22.73 137.47 2 0 14.20-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU^A 95 71.33 24.40 134.98 70.51 24.93 135.23 73.13 25.86 135.46 72.58 26.91 135.80 72.51 24.99 134.38 72.14 25.86 133.18 3 0 15.40-999 ?-999 ?-999 ? O3 SO4 A 709 mPHE^A 96 74.24 25.42 136.04 74.56 24.54 135.71 75.87 27.15 136.35 76.68 26.71 135.53 74.90 26.22 137.06 75.67 25.32 138.03 3 0 18.42-999 ?-999 ?-999 ? O3 SO4 A 709 mHIS^A 97 75.79 28.45 136.63 75.07 28.70 137.29 77.14 30.50 136.94 76.49 30.78 137.94 76.69 29.39 136.00 76.07 29.99 134.73 3 0 21.00-999 ?-999 ?-999 ? O3 SO4 A 709 mTHR.A 98 78.28 31.11 136.61 78.70 30.78 135.77 78.85 33.52 136.70 79.69 34.36 136.99 78.83 32.18 137.43 80.26 31.84 137.86 2 0 24.69-999 ?-999 ?-999 ? O3 SO4 A 709 mCYH.A 99 77.93 33.71 135.77 77.31 32.95 135.62 76.61 34.97 134.18 76.18 33.93 133.70 77.87 34.97 135.03 79.09 35.11 134.11 2 0 25.82-999 ?-999 ?-999 ? O3 SO4 A 709 mPRO~A 100 76.00 36.14 133.98 76.43 36.93 134.41 74.85 35.33 131.93 75.88 35.26 131.26 74.78 36.21 133.17 74.68 37.69 132.85 3 0 25.61-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 101 73.75 34.65 131.63 72.98 34.80 132.25 74.33 34.39 129.24 75.15 33.75 128.58 73.70 33.77 130.48 72.25 33.35 130.21 3 0 22.48-999 ?-999 ?-999 ? O3 SO4 A 709 mPRO~A 102 73.97 35.63 128.90 73.30 36.06 129.51 76.07 36.39 127.71 76.69 36.43 126.66 74.54 36.29 127.72 73.86 37.66 127.74 3 0 24.81-999 ?-999 ?-999 ? O3 SO4 A 709 mGLU~A 103 76.67 36.41 128.90 76.04 36.37 129.68 78.76 35.12 129.07 79.98 34.99 129.15 78.12 36.50 129.02 78.49 37.26 130.30 2 0 26.05-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 104 77.92 34.08 129.04 76.96 34.34 128.97 79.29 32.39 127.89 78.88 32.58 126.75 78.40 32.71 129.10 77.19 31.76 129.12 3 0 22.64-999 ?-999 ?-999 ? O3 SO4 A 709 mARG.A 105 80.50 31.90 128.17 80.68 31.78 129.15 81.77 30.09 126.95 81.89 29.60 125.83 81.46 31.58 127.12 82.77 32.35 127.36 2 0 22.91-999 ?-999 ?-999 ? O3 SO4 A 709 mARG^A 106 81.92 29.37 128.06 81.81 29.88 128.91 81.30 27.15 128.92 81.16 27.49 130.10 82.23 27.93 127.99 83.69 27.68 128.39 2 0 20.39-999 ?-999 ?-999 ? O3 SO4 A 709 mVAL^A 107 80.69 26.09 128.40 80.90 25.90 127.44 80.15 23.80 129.23 80.50 23.23 128.20 79.78 25.28 129.21 78.32 25.40 128.69 3 0 16.94-999 ?-999 ?-999 ? O3 SO4 A 709 mALA^A 108 80.06 23.19 130.41 79.76 23.79 131.16 79.10 20.94 130.57 78.14 21.24 131.29 80.37 21.78 130.57 81.14 21.56 131.88 2 0 15.10-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU^A 109 79.09 19.88 129.76 79.94 19.76 129.24 78.30 17.70 130.40 79.21 16.97 130.00 77.95 18.98 129.65 77.67 18.67 128.18 3 0 11.31-999 ?-999 ?-999 ? O3 SO4 A 709 mTHR.A 110 77.58 17.42 131.48 76.86 18.09 131.67 76.99 15.03 131.92 76.03 15.14 131.15 77.85 16.25 132.30 77.63 16.59 133.79 2 0 10.88-999 ?-999 ?-999 ? O4 SO4 A 709 mSER.A 111 77.35 13.89 132.49 78.16 13.99 133.07 76.13 12.26 130.90 75.20 11.47 130.77 76.67 12.61 132.29 75.53 12.47 133.32 2 0 8.34-999 ?-999 ?-999 ? O4 SO4 A 709 mGLN.A 112 76.75 12.84 129.86 77.49 13.44 130.13 74.84 12.45 128.25 74.35 11.40 127.81 76.36 12.59 128.46 77.04 11.32 127.93 2 0 6.50-999 ?-999 ?-999 ? O4 SO4 A 709 mSER~A 113 74.11 13.51 128.55 74.63 14.30 128.89 72.28 14.26 127.12 72.57 15.46 126.99 72.66 13.51 128.38 72.00 14.15 129.60 2 0 -3.86-999 ?-999 ?-999 ? O3 SO4 A 709s mALA~A 114 71.63 13.57 126.19 71.48 12.61 126.41 69.94 15.03 125.20 69.68 16.00 124.50 71.19 14.20 124.94 70.90 13.14 123.87 2 0 -3.21-999 ?-999 ?-999 ? O3 SO4 A 709s mMETA 115 69.18 14.63 126.22 69.52 13.83 126.70 68.26 16.74 127.06 67.79 17.72 126.47 67.95 15.33 126.58 67.22 14.58 127.69 2 0 -3.69-999 ?-999 ?-999 ? O3 SO4 A 709s mSER~A 116 69.06 16.83 128.12 69.36 15.95 128.48 70.08 19.01 127.63 69.78 20.20 127.56 69.44 18.11 128.68 70.42 17.90 129.83 2 0 6.44-999 ?-999 ?-999 ? O3 SO4 A 709 mVAL~A 117 70.97 18.45 126.81 71.13 17.48 126.95 70.64 19.76 124.75 70.61 20.95 124.43 71.63 19.26 125.79 72.75 18.47 125.06 3 0 7.59-999 ?-999 ?-999 ? O3 SO4 A 709 mALA~A 118 69.82 18.86 124.23 69.95 17.93 124.58 68.00 20.42 123.73 67.80 21.39 123.00 68.84 19.24 123.24 67.94 18.06 122.92 2 0 8.02-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 119 67.52 20.35 124.98 67.76 19.52 125.48 67.54 22.70 125.71 67.05 23.81 125.47 66.71 21.44 125.52 66.06 21.05 126.85 3 0 9.92-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 120 68.79 22.54 126.11 69.07 21.59 126.27 69.91 24.43 124.99 69.90 25.65 124.96 69.66 23.69 126.31 70.99 23.27 126.91 3 0 11.69-999 ?-999 ?-999 ? O3 SO4 A 709 mGLU~A 121 70.13 23.68 123.91 70.09 22.69 124.08 69.19 25.10 122.14 69.35 26.22 121.64 70.39 24.28 122.61 70.69 23.22 121.54 2 0 12.94-999 ?-999 ?-999 ? O3 SO4 A 709 mVAL~A 122 68.00 24.54 122.29 68.01 23.62 122.68 66.71 26.58 122.62 66.44 27.60 122.01 66.78 25.24 121.89 65.53 24.40 122.22 3 0 14.32-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 123 66.97 26.55 123.92 67.19 25.64 124.28 68.01 28.77 124.38 67.72 29.97 124.29 66.93 27.75 124.75 67.04 27.37 126.23 3 0 16.07-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 124 69.24 28.32 124.18 69.34 27.33 124.30 70.06 29.81 122.43 70.27 31.00 122.19 70.33 29.22 123.82 71.67 28.48 123.82 3 0 17.46-999 ?-999 ?-999 ? O3 SO4 A 709 mARG~A 125 69.58 28.96 121.53 69.45 28.03 121.87 68.29 30.53 120.17 68.54 31.57 119.55 69.28 29.37 120.17 68.71 28.19 119.40 2 0 18.53-999 ?-999 ?-999 ? O3 SO4 A 709 mGLN~A 126 67.17 30.37 120.86 67.09 29.49 121.33 66.75 32.71 121.44 66.37 33.79 121.00 66.16 31.42 120.91 64.98 30.99 121.79 2 0 20.52-999 ?-999 ?-999 ? O3 SO4 A 709 mLYS~A 127 67.68 32.60 122.38 67.90 31.66 122.64 69.40 34.35 122.08 70.00 35.37 122.41 68.31 33.78 122.97 68.91 33.45 124.34 2 0 22.11-999 ?-999 ?-999 ? O3 SO4 A 709 mGLY.A 128 69.67 33.69 120.95 69.11 32.88 120.79 72.10 33.96 120.61 73.05 34.62 120.20 70.70 34.16 120.05-999.99-999.99-999.99 1 0 23.14-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU.A 129 72.24 33.03 121.55 71.39 32.55 121.79 74.18 31.52 121.55 73.52 30.70 120.90 73.53 32.75 122.15 73.38 32.58 123.66 3 0 21.59-999 ?-999 ?-999 ? O3 SO4 A 709 mSER.A 130 75.49 31.38 121.76 75.91 32.10 122.32 77.54 29.94 121.91 78.58 29.81 121.26 76.21 30.25 121.21 76.45 30.47 119.71 2 0 20.15-999 ?-999 ?-999 ? O3 SO4 A 709 mPRO.A 131 77.51 29.82 123.24 76.62 29.94 123.68 79.30 28.16 123.53 78.60 27.39 122.87 78.75 29.51 123.96 78.31 29.51 125.42 3 0 19.95-999 ?-999 ?-999 ? O3 SO4 A 709 mVAL^A 132 80.54 27.86 123.89 81.00 28.57 124.41 80.74 25.52 124.54 80.81 25.75 125.74 81.14 26.58 123.52 82.70 26.69 123.44 3 0 18.87-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU^A 133 80.30 24.37 124.04 80.28 24.33 123.04 80.93 22.15 124.78 81.41 21.86 123.69 79.90 23.26 124.90 78.53 22.73 124.49 3 0 15.38-999 ?-999 ?-999 ? O3 SO4 A 709 mGLU^A 134 81.24 21.51 125.90 80.75 21.82 126.71 81.87 19.33 126.91 81.39 19.62 128.01 82.24 20.44 125.92 83.61 21.01 126.31 2 0 15.23-999 ?-999 ?-999 ? O3 SO4 A 709 mARG^A 135 82.08 18.08 126.53 82.44 17.97 125.60 82.78 17.17 128.59 83.92 17.59 128.38 81.80 16.97 127.44 82.09 15.61 126.79 2 0 13.23-999 ?-999 ?-999 ? O3 SO4 A 709 mALA.A 136 82.34 16.89 129.80 81.39 16.57 129.83 82.44 16.49 132.17 81.22 16.60 132.25 83.19 17.03 130.97 83.55 18.49 131.19 2 0 14.96-999 ?-999 ?-999 ? O4 SO4 A 709 mGLU.A 137 83.17 15.89 133.11 84.15 15.85 132.94 83.00 16.00 135.56 84.13 16.50 135.62 82.51 15.35 134.28 82.71 13.83 134.37 2 0 14.88-999 ?-999 ?-999 ? O4 SO4 A 709 mGLY.A 138 82.13 16.00 136.56 81.26 15.56 136.36 81.21 17.31 138.37 80.21 17.40 137.68 82.44 16.60 137.85-999.99-999.99-999.99 1 0 17.25-999 ?-999 ?-999 ? O4 SO4 A 709 mTHR~A 139 81.28 17.81 139.59 82.15 17.65 140.07 80.13 19.90 139.54 81.12 20.36 138.98 80.16 18.53 140.17 80.32 18.72 141.67 2 0 18.23-999 ?-999 ?-999 ? O4 SO4 A 709 mALA~A 140 78.99 20.57 139.64 78.25 20.09 140.12 79.93 22.80 139.69 80.54 23.61 139.00 78.85 21.90 139.08 77.46 22.46 139.37 2 0 18.42-999 ?-999 ?-999 ? O3 SO4 A 709 mGLU~A 141 80.15 22.65 140.99 79.60 21.94 141.43 82.57 23.13 141.22 83.40 24.03 141.11 81.15 23.45 141.67 81.00 23.31 143.19 2 0 22.17-999 ?-999 ?-999 ? O3 SO4 A 709 mSER~A 142 82.84 21.86 140.94 82.07 21.23 141.07 84.49 22.16 139.16 85.38 23.01 139.09 84.17 21.46 140.47 84.22 19.95 140.20 2 0 22.18-999 ?-999 ?-999 ? O4 SO4 A 709 mLEU~A 143 83.74 21.79 138.13 83.04 21.11 138.37 83.91 23.83 136.71 84.67 24.42 135.93 83.92 22.32 136.79 82.84 21.72 135.87 3 0 20.38-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 144 83.08 24.46 137.52 82.53 23.86 138.11 84.28 26.52 138.12 84.56 27.70 137.95 82.98 25.92 137.54 81.76 26.33 138.37 3 0 22.20-999 ?-999 ?-999 ? O3 SO4 A 709 mALA~A 145 85.05 25.68 138.80 84.69 24.75 138.87 87.45 25.52 138.53 88.61 25.44 138.96 86.33 26.09 139.38 86.44 25.58 140.82 2 0 25.34-999 ?-999 ?-999 ? O3 SO4 A 709 mALA.A 146 87.10 25.12 137.31 86.13 25.24 137.09 87.86 25.10 134.97 87.85 24.36 133.99 88.06 24.55 136.38 87.94 23.03 136.37 2 0 24.38-999 ?-999 ?-999 ? O3 SO4 A 709 mGLY.A 147 87.68 26.42 134.87 87.66 26.91 135.74 86.17 27.24 132.94 86.03 28.06 132.03 87.54 27.05 133.57-999.99-999.99-999.99 1 0 24.44-999 ?-999 ?-999 ? O3 SO4 A 709 mTYR.A 148 85.15 26.52 133.42 85.38 25.92 134.18 82.93 27.76 133.43 82.91 27.98 134.63 83.82 26.65 132.84 83.08 25.31 132.93 3 0 21.35-999 ?-999 ?-999 ? O3 SO4 A 709 mASP.A 149 82.22 28.45 132.54 82.38 28.17 131.59 80.01 28.90 133.42 79.37 29.41 134.34 81.31 29.53 132.91 80.98 30.40 131.70 2 0 22.01-999 ?-999 ?-999 ? O3 SO4 A 709 mGLY^A 150 79.63 27.80 132.79 80.24 27.50 132.05 78.60 25.61 133.12 79.49 25.10 132.44 78.42 27.11 133.17-999.99-999.99-999.99 1 0 18.69-999 ?-999 ?-999 ? O3 SO4 A 709 mVAL^A 151 77.73 24.91 133.84 77.07 25.48 134.34 76.33 22.91 133.89 75.55 23.16 134.80 77.75 23.46 133.90 78.44 22.97 135.17 3 0 15.85-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU^A 152 76.00 22.16 132.85 76.71 22.04 132.16 74.68 20.26 133.55 75.61 19.48 133.44 74.67 21.57 132.76 74.32 21.30 131.29 3 0 12.46-999 ?-999 ?-999 ? O3 SO4 A 709 mARG^A 153 73.64 20.03 134.35 72.96 20.76 134.37 72.11 18.28 135.21 71.17 19.08 135.24 73.55 18.79 135.14 74.06 19.01 136.56 2 0 11.59-999 ?-999 ?-999 ? O3 SO4 A 709 mILE^A 154 71.94 16.96 135.24 72.79 16.44 135.20 70.56 15.24 136.33 71.60 14.75 136.77 70.61 16.36 135.32 70.14 15.76 133.98 3 0 9.78-999 ?-999 ?-999 ? O3 SO4 A 709 mGLY~A 155 69.35 14.84 136.70 68.59 15.34 136.28 69.39 14.09 139.09 69.46 15.26 139.46 69.19 13.74 137.63-999.99-999.99-999.99 1 0 10.36-999 ?-999 ?-999 ? O1 SO4 A 709 mASP~A 156 69.48 13.05 139.92 69.42 12.15 139.48 70.77 14.21 141.68 70.60 15.09 142.52 69.65 13.24 141.36 69.91 11.91 142.06 2 0 13.85-999 ?-999 ?-999 ? O1 SO4 A 709 mASP~A 157 71.92 14.06 141.03 71.94 13.32 140.37 72.68 16.41 141.06 73.14 17.31 141.75 73.04 14.96 141.31 74.25 14.60 140.45 2 0 14.97-999 ?-999 ?-999 ? O1 SO4 A 709 mALA~A 158 71.86 16.63 140.04 71.56 15.81 139.55 70.61 18.53 140.84 70.75 19.69 141.21 71.44 17.98 139.69 70.63 17.96 138.40 2 0 14.39-999 ?-999 ?-999 ? O1 SO4 A 709 mLEU~A 159 69.75 17.68 141.40 69.75 16.77 141.00 69.73 18.39 143.76 69.54 19.42 144.40 68.90 18.09 142.51 67.88 16.99 142.82 3 0 14.47-999 ?-999 ?-999 ? O3 SO4 A 701 mARG~A 160 70.65 17.49 144.09 70.71 16.70 143.48 72.34 18.95 145.15 72.38 19.76 146.07 71.51 17.68 145.26 72.44 16.48 145.44 2 0 15.72-999 ?-999 ?-999 ? O3 SO4 A 701 mGLU~A 161 73.03 19.10 144.03 72.92 18.37 143.36 73.05 21.56 143.82 73.52 22.59 144.29 73.86 20.27 143.82 74.68 20.10 142.53 2 0 17.57-999 ?-999 ?-999 ? O3 SO4 A 701 mTRP~A 162 71.82 21.50 143.32 71.56 20.60 142.95 70.74 23.08 144.76 70.88 24.24 145.12 70.96 22.67 143.31 69.60 22.35 142.70 3 0 14.79-999 ?-999 ?-999 ? O3 SO4 A 701 mTYR~A 163 70.39 22.10 145.58 70.31 21.20 145.15 71.42 22.79 147.71 71.39 23.64 148.59 70.15 22.35 147.00 69.60 21.10 147.67 3 0 12.84-999 ?-999 ?-999 ? O3 SO4 A 701 mGLY~A 164 72.55 22.19 147.34 72.46 21.50 146.62 74.16 24.01 147.76 74.88 24.60 148.56 73.80 22.56 147.97-999.99-999.99-999.99 1 0 16.25-999 ?-999 ?-999 ? O3 SO4 A 701 mVAL~A 165 73.67 24.60 146.67 73.11 24.00 146.10 72.95 26.91 147.05 73.33 27.78 147.83 73.96 25.99 146.36 73.93 26.25 144.84 3 0 16.79-999 ?-999 ?-999 ? O3 SO4 A 701 mVAL~A 166 71.66 26.74 146.75 71.48 26.02 146.08 70.33 26.93 148.74 71.05 26.05 149.19 70.63 27.55 147.37 69.34 27.59 146.50 3 0 13.73-999 ?-999 ?-999 ? O3 SO4 A 701 mGLY.A 167 69.27 27.37 149.40 68.74 28.09 148.95 70.12 26.90 151.67 71.10 27.59 151.36 68.96 26.79 150.70-999.99-999.99-999.99 1 0 11.74-999 ?-999 ?-999 ? O3 SO4 A 701 mPRO.A 168 70.07 26.27 152.85 70.90 26.48 153.36 67.61 25.86 153.40 67.32 27.05 153.34 69.06 25.39 153.45 69.56 25.24 154.88 3 0 12.08-999 ?-999 ?-999 ? O3 SO4 A 701 mLEU.A 169 66.70 24.89 153.43 67.08 23.97 153.47 64.80 25.14 154.87 64.62 24.07 155.46 65.28 25.17 153.42 64.54 24.12 152.60 3 0 8.56-999 ?-999 ?-999 ? O3 SO4 A 701 mTHR.A 170 64.60 26.32 155.44 64.76 27.10 154.84 62.64 26.33 157.00 61.88 26.57 156.07 64.17 26.45 156.83 64.64 27.80 157.38 2 0 9.43-999 ?-999 ?-999 ? O1 SO4 A 701 mPRO.A 171 62.19 25.96 158.22 62.91 25.79 158.89 59.85 26.92 158.01 58.66 26.69 157.76 60.76 25.80 158.53 60.76 25.70 160.05 3 0 8.14-999 ?-999 ?-999 ? O1 SO4 A 701 mGLU.A 172 60.39 28.12 157.87 61.35 28.19 158.14 59.81 29.42 155.85 60.91 29.25 155.33 59.60 29.24 157.36 59.91 30.55 158.10 2 0 8.06-999 ?-999 ?-999 ? O1 SO4 A 701 mARG.A 173 58.71 29.77 155.18 57.91 29.87 155.77 59.05 28.78 152.88 60.16 28.25 152.93 58.67 29.99 153.73 59.49 31.22 153.32 2 0 6.36-999 ?-999 ?-999 ? O1 SO4 A 701 mTHR~A 174 58.06 28.36 152.10 57.24 28.93 152.20 59.38 27.03 150.38 60.26 27.90 150.36 58.10 27.22 151.20 56.87 27.30 150.25 2 0 -3.33-999 ?-999 ?-999 ? O1 SO4 A 701s mMETA 175 59.48 25.88 149.72 58.70 25.27 149.85 60.66 26.43 147.65 61.72 26.73 147.11 60.63 25.55 148.88 60.56 24.08 148.43 2 0 -3.61-999 ?-999 ?-999 ? O3 SO4 A 701s mTHR~A 176 59.48 26.84 147.19 58.69 26.51 147.70 59.71 29.15 146.41 59.40 30.08 145.67 59.40 27.70 146.02 58.01 27.60 145.34 2 0 5.77-999 ?-999 ?-999 ? O3 SO4 A 701 mSER~A 177 60.34 29.32 147.57 60.53 28.47 148.06 62.23 30.72 148.21 62.77 31.69 148.76 60.71 30.65 148.07 60.06 30.93 149.43 2 0 7.80-999 ?-999 ?-999 ? O3 SO4 A 701 mLEU~A 178 62.92 29.69 147.73 62.36 28.97 147.32 64.99 30.58 146.78 64.41 30.83 145.72 64.37 29.66 147.82 64.90 28.24 147.60 3 0 9.19-999 ?-999 ?-999 ? O3 SO4 A 701 mPRO.A 179 66.18 31.11 147.07 66.56 30.86 147.96 67.33 31.22 144.90 67.23 29.99 144.87 66.86 32.01 146.13 68.01 32.56 146.95 3 0 12.92-999 ?-999 ?-999 ? O3 SO4 A 701 mHIS.A 180 67.84 31.93 143.90 67.86 32.91 144.06 69.82 31.37 142.61 70.44 30.84 141.69 68.32 31.28 142.69 67.71 31.94 141.46 3 0 14.88-999 ?-999 ?-999 ? O3 SO4 A 701 mTHR^A 181 70.42 32.05 143.58 69.80 32.43 144.27 72.39 31.87 144.98 71.68 31.97 145.97 71.86 32.20 143.59 72.25 33.63 143.20 2 0 17.66-999 ?-999 ?-999 ? O3 SO4 A 701 mGLY^A 182 73.65 31.47 145.03 74.12 31.42 144.15 75.76 31.02 146.12 76.23 30.35 145.20 74.26 31.13 146.29-999.99-999.99-999.99 1 0 18.51-999 ?-999 ?-999 ? O3 SO4 A 701 mARG.A 183 76.50 31.70 146.99 75.98 32.20 147.67 78.45 32.01 145.50 79.39 31.39 144.99 77.95 31.68 146.92 78.47 30.32 147.39 2 0 21.98-999 ?-999 ?-999 ? O3 SO4 A 701 mGLY.A 184 77.79 32.97 144.85 77.03 33.38 145.36 77.61 32.54 142.38 77.47 33.03 141.25 78.19 33.37 143.51-999.99-999.99-999.99 1 0 23.54-999 ?-999 ?-999 ? O3 SO4 A 701 mILE^A 185 77.27 31.29 142.68 77.43 31.04 143.63 75.22 30.66 141.48 74.48 30.87 142.44 76.71 30.40 141.68 76.90 28.93 142.10 3 0 21.74-999 ?-999 ?-999 ? O3 SO4 A 701 mTHR^A 186 74.80 30.68 140.22 75.53 30.52 139.54 72.87 29.63 139.20 73.51 29.07 138.30 73.40 30.89 139.86 73.24 32.09 138.90 2 0 19.94-999 ?-999 ?-999 ? O3 SO4 A 701 mVAL^A 187 71.70 29.18 139.64 71.29 29.75 140.36 69.88 28.25 138.25 68.84 28.67 138.75 71.10 27.97 139.12 70.69 27.04 140.26 3 0 17.66-999 ?-999 ?-999 ? O3 SO4 A 701 mTHR^A 188 70.02 28.02 136.95 70.93 27.69 136.69 68.21 26.94 135.69 68.82 25.99 135.19 68.93 28.24 136.01 69.46 28.89 134.71 2 0 18.35-999 ?-999 ?-999 ? O3 SO4 A 701 mASP^A 189 66.92 26.90 135.99 66.57 27.74 136.40 65.65 25.72 134.29 64.94 26.61 133.86 66.10 25.72 135.75 64.86 25.73 136.67 2 0 16.47-999 ?-999 ?-999 ? O3 SO4 A 701 mLEU~A 190 66.06 24.71 133.54 66.62 24.02 134.01 64.21 24.48 131.88 63.70 24.99 130.88 65.71 24.66 132.14 66.48 23.54 131.44 3 0 14.33-999 ?-999 ?-999 ? O3 SO4 A 709 mALA~A 191 63.51 23.77 132.77 64.05 23.42 133.54 61.34 24.89 132.78 60.35 25.17 132.10 62.07 23.57 132.59 61.55 22.53 133.58 2 0 15.01-999 ?-999 ?-999 ? O3 SO4 A 709 mGLN~A 192 61.85 25.72 133.69 62.65 25.35 134.17 61.50 27.94 132.76 60.62 28.72 132.38 61.28 27.02 133.97 61.94 27.62 135.22 2 0 16.54-999 ?-999 ?-999 ? O3 SO4 A 701 mGLU~A 193 62.68 27.83 132.16 63.30 27.17 132.57 62.02 28.28 129.89 61.49 29.16 129.19 63.00 28.64 131.00 64.44 28.36 130.54 2 0 18.41-999 ?-999 ?-999 ? O3 SO4 A 709 mTRP~A 194 61.76 26.99 129.74 62.24 26.39 130.37 59.43 27.10 128.95 58.72 27.43 128.00 60.83 26.52 128.72 60.76 25.00 128.74 3 0 17.07-999 ?-999 ?-999 ? O3 SO4 A 709 mPHE~A 195 59.05 27.23 130.22 59.70 26.93 130.91 57.74 29.26 130.13 56.80 29.75 129.50 57.74 27.79 130.51 57.37 27.66 131.98 3 0 19.69-999 ?-999 ?-999 ? O3 SO4 A 701 mASP~A 196 58.81 29.95 130.53 59.48 29.43 131.05 58.85 31.55 128.70 58.32 32.55 128.21 58.94 31.37 130.21 60.28 31.91 130.71 2 0 21.06-999 ?-999 ?-999 ? O3 SO4 A 701 mLEU~A 197 59.33 30.56 127.96 59.71 29.80 128.48 58.00 30.18 125.84 57.56 30.79 124.86 59.31 30.63 126.51 60.45 29.79 125.93 3 0 21.26-999 ?-999 ?-999 ? O3 SO4 A 709 mTHR~A 198 57.39 29.13 126.36 57.82 28.75 127.18 54.93 28.67 126.59 53.83 28.50 126.07 56.18 28.60 125.75 56.38 27.12 125.36 2 0 21.33-999 ?-999 ?-999 ? O3 SO4 A 709 mGLY~A 199 55.09 28.91 127.89 56.04 29.05 128.18 53.33 27.58 128.91 52.22 27.43 129.42 53.95 28.97 128.78-999.99-999.99-999.99 1 0 21.96-999 ?-999 ?-999 ? O3 SO4 A 701 mHIS.A 200 54.05 26.57 128.44 54.94 26.83 128.08 54.45 24.26 129.28 55.56 24.61 129.65 53.56 25.19 128.47 53.46 24.66 127.05 3 0 20.82-999 ?-999 ?-999 ? O3 SO4 A 709 mPRO.A 201 53.95 23.05 129.57 53.02 22.88 129.23 55.78 21.47 129.41 55.69 21.57 128.18 54.72 22.07 130.32 53.68 21.02 130.71 3 0 18.05-999 ?-999 ?-999 ? O1 SO4 A 709 mPHE^A 202 56.77 20.82 130.01 56.75 20.84 131.01 57.79 18.67 129.66 57.64 18.37 130.85 57.79 20.14 129.24 59.17 20.73 129.50 3 0 14.37-999 ?-999 ?-999 ? O1 SO4 A 709 mTHR^A 203 57.93 17.77 128.70 58.00 18.16 127.78 59.40 15.89 128.81 59.99 16.06 127.74 57.96 16.34 128.98 57.09 15.55 128.01 2 0 11.95-999 ?-999 ?-999 ? O1 SO4 A 709 mPHE^A 204 59.97 15.30 129.86 59.37 15.21 130.66 61.55 13.40 129.46 62.57 13.04 128.88 61.35 14.86 129.83 62.01 15.13 131.18 3 0 8.46-999 ?-999 ?-999 ? O1 SO4 A 709 mALA^A 205 60.59 12.56 129.79 59.80 12.97 130.24 59.37 10.49 129.28 58.35 11.05 129.68 60.72 11.14 129.48 61.47 10.44 130.61 2 0 7.75-999 ?-999 ?-999 ? O1 SO4 A 709 mVAL^A 206 59.37 9.32 128.66 60.28 9.00 128.39 58.49 7.10 128.43 59.66 6.74 128.55 58.13 8.57 128.41 57.53 8.90 127.02 3 0 10.32-999 ?-999 ?-999 ? O1 SO4 A 709 mTRP^A 207 57.49 6.23 128.32 56.58 6.64 128.25 57.61 4.33 126.86 56.53 4.41 126.26 57.75 4.80 128.29 56.79 4.06 129.23 3 0 11.93-999 ?-999 ?-999 ? O1 SO4 A 709 mALA^A 208 58.71 3.86 126.29 59.51 3.82 126.89 58.97 1.96 124.66 59.69 1.30 125.41 58.70 3.43 124.91 59.69 4.28 124.11 2 0 12.09-999 ?-999 ?-999 ? O2 SO4 A 709 mTYR^A 209 58.37 1.47 123.58 57.82 2.15 123.10 58.42 0.11 121.62 57.90 1.07 121.04 58.49 0.09 123.15 57.34 -0.74 123.73 3 0 14.52-999 ?-999 ?-999 ? O2 SO4 A 709 mARG^A 210 58.94 -0.93 120.98 59.35 -1.62 121.57 57.48 -1.18 119.04 56.76 -2.06 119.52 58.92 -1.01 119.52 59.77 -2.18 119.04 2 0 15.99-999 ?-999 ?-999 ? O2 SO4 A 709 mLYS.A 211 57.06 -0.35 118.09 57.75 0.31 117.78 55.25 -1.86 117.32 54.08 -2.17 117.51 55.71 -0.43 117.57 55.59 0.36 116.26 2 0 18.57-999 ?-999 ?-999 ? O2 SO4 A 709 mASP.A 212 56.18 -2.72 116.93 57.10 -2.34 116.85 55.68 -5.01 117.87 54.92 -5.97 117.84 55.84 -4.11 116.64 56.89 -4.72 115.69 2 0 21.15-999 ?-999 ?-999 ? O2 SO4 A 709 mASN.A 213 56.40 -4.69 118.94 56.96 -3.87 118.85 55.76 -4.79 121.37 56.49 -4.44 122.30 56.33 -5.51 120.15 57.72 -6.06 120.46 2 0 20.63-999 ?-999 ?-999 ? O2 SO4 A 709 mPRO.A 214 54.43 -4.56 121.39 53.96 -4.90 120.57 53.81 -4.68 123.78 53.95 -5.90 123.76 53.72 -3.89 122.48 52.28 -3.81 121.97 3 0 19.47-999 ?-999 ?-999 ? O1 SO4 B 702 mPRO.A 215 53.73 -3.99 124.93 53.61 -3.00 124.83 52.50 -5.38 126.59 51.43 -5.05 126.06 53.80 -4.67 126.23 54.13 -3.53 127.19 3 0 17.26-999 ?-999 ?-999 ? O1 SO4 B 702 mPRO~A 216 52.57 -6.38 127.49 53.49 -6.54 127.83 50.48 -6.33 128.82 50.94 -5.45 129.55 51.40 -7.14 127.92 52.03 -8.32 128.66 3 0 16.88-999 ?-999 ?-999 ? O1 SO4 B 702 mALA~A 217 49.19 -6.62 128.77 48.96 -7.36 128.14 48.60 -5.90 131.06 48.61 -4.85 131.71 48.21 -5.91 129.59 46.83 -6.54 129.42 2 0 14.08-999 ?-999 ?-999 ? O1 SO4 B 702 mALA~A 218 48.94 -7.07 131.58 48.90 -7.83 130.93 50.31 -6.14 133.40 50.11 -5.49 134.43 49.33 -7.22 132.97 49.95 -8.59 133.20 2 0 14.01-999 ?-999 ?-999 ? O1 SO4 B 702 mLEU~A 219 51.36 -5.94 132.61 51.39 -6.53 131.81 51.76 -3.53 133.03 52.13 -2.76 133.91 52.37 -4.93 132.93 53.47 -4.93 131.87 3 0 13.30-999 ?-999 ?-999 ? O1 SO4 B 702 mLEU~A 220 50.85 -3.21 132.12 50.65 -3.93 131.45 49.35 -1.70 133.40 49.42 -0.64 134.02 50.20 -1.91 132.13 49.31 -1.72 130.90 3 0 10.25-999 ?-999 ?-999 ? O1 SO4 B 702 mGLN~A 221 48.56 -2.70 133.77 48.58 -3.51 133.18 48.67 -2.55 136.18 48.50 -1.73 137.08 47.74 -2.58 134.97 46.75 -3.74 135.09 2 0 8.73-999 ?-999 ?-999 ? O1 SO4 B 702 mALA~A 222 49.65 -3.45 136.19 49.68 -4.05 135.40 51.26 -2.15 137.51 51.54 -1.76 138.65 50.60 -3.51 137.30 51.65 -4.57 137.02 2 0 10.39-999 ?-999 ?-999 ? O1 SO4 B 702 mMETA 223 51.52 -1.43 136.42 51.24 -1.87 135.57 51.20 0.96 137.00 51.55 1.78 137.86 52.15 -0.12 136.50 52.70 0.29 135.14 2 0 8.83-999 ?-999 ?-999 ? O1 SO4 B 702 mARG~A 224 50.00 0.99 136.45 49.83 0.29 135.75 48.63 1.79 138.32 48.15 2.71 138.96 49.02 1.98 136.85 47.81 1.91 135.93 2 0 5.08-999 ?-999 ?-999 ? O1 SO4 B 702 mGLU~A 225 48.86 0.59 138.84 49.25 -0.08 138.21 49.65 0.79 141.15 49.39 1.33 142.23 48.54 0.30 140.24 48.33 -1.20 140.44 2 0 6.71-999 ?-999 ?-999 ? O1 SO4 B 702 mALA~A 226 50.90 0.60 140.73 50.97 0.13 139.85 51.96 2.57 141.63 52.18 3.13 142.70 52.04 1.05 141.51 53.34 0.64 140.84 2 0 9.01-999 ?-999 ?-999 ? O1 SO4 B 702 mARG~A 227 51.63 3.22 140.51 51.47 2.64 139.72 50.46 5.13 141.50 50.68 6.12 142.21 51.50 4.67 140.49 51.11 5.17 139.09 2 0 6.92-999 ?-999 ?-999 ? O1 SO4 B 702 mARG~A 228 49.33 4.43 141.58 49.27 3.65 140.95 48.88 4.76 143.95 48.60 5.64 144.76 48.30 4.79 142.54 47.10 3.84 142.49 2 0 -5.38-999 ?-999 ?-999 ? O2 SO4 B 702s mARG~A 229 49.70 3.75 144.22 49.85 3.11 143.47 51.30 4.75 145.80 51.26 5.38 146.86 50.31 3.63 145.54 51.02 2.27 145.69 2 0 9.10-999 ?-999 ?-999 ? O2 SO4 B 702 mGLY~A 230 52.18 4.99 144.83 52.10 4.40 144.02 52.53 7.40 145.24 52.85 8.07 146.22 53.17 6.05 144.97-999.99-999.99-999.99 1 0 10.46-999 ?-999 ?-999 ? O2 SO4 B 702 mILE~A 231 51.61 7.80 144.37 51.44 7.15 143.62 50.10 9.09 145.79 49.90 10.14 146.40 50.92 9.07 144.50 50.01 9.33 143.28 3 0 8.70-999 ?-999 ?-999 ? O2 SO4 B 702 mGLY~A 232 49.64 7.91 146.21 49.88 7.13 145.63 49.68 7.95 148.70 49.15 8.29 149.75 48.86 7.82 147.43-999.99-999.99-999.99 1 0 9.37-999 ?-999 ?-999 ? O2 SO4 B 702 mHIS~A 233 50.99 7.71 148.61 51.32 7.47 147.70 53.15 8.48 149.50 54.23 7.90 149.69 51.83 7.80 149.80 52.08 6.39 150.37 3 0 12.93-999 ?-999 ?-999 ? O2 SO4 B 702 mLEU~A 234 53.08 9.73 149.05 52.15 10.10 148.96 55.22 10.66 149.88 56.43 10.74 149.69 54.28 10.48 148.71 53.92 11.84 148.11 3 0 12.30-999 ?-999 ?-999 ? O4 SO4 A 701 mALA~A 235 54.69 10.73 151.09 53.69 10.65 151.12 56.44 9.68 152.44 57.60 9.81 152.82 55.53 10.90 152.27 54.68 11.10 153.52 2 0 11.33-999 ?-999 ?-999 ? O4 SO4 A 701 mGLU~A 236 55.92 8.49 152.14 54.97 8.51 151.84 57.74 7.22 151.15 58.91 6.91 151.39 56.72 7.28 152.27 55.83 6.04 152.23 2 0 14.81-999 ?-999 ?-999 ? O4 SO4 A 701 mVAL~A 237 57.31 7.50 149.93 56.34 7.73 149.86 59.35 8.48 149.01 60.52 8.16 148.84 58.23 7.46 148.80 57.52 7.76 147.46 3 0 14.88-999 ?-999 ?-999 ? O4 SO4 A 701 mSER~A 238 59.00 9.69 149.41 58.01 9.80 149.55 61.03 10.43 150.67 62.22 10.60 150.43 59.97 10.74 149.62 59.25 12.04 150.00 2 0 11.78-999 ?-999 ?-999 ? O4 SO4 A 701 mGLN~A 239 60.59 9.97 151.84 59.60 9.87 151.90 62.64 8.72 152.48 63.82 9.05 152.64 61.51 9.65 152.92 60.76 9.02 154.10 2 0 13.19-999 ?-999 ?-999 ? O4 SO4 A 701 mARG~A 240 62.28 7.58 151.91 61.29 7.45 151.84 64.37 7.25 150.63 65.55 7.14 150.96 63.26 6.61 151.45 62.60 5.55 150.57 2 0 16.57-999 ?-999 ?-999 ? O4 SO4 A 701 mHIS~A 241 63.97 7.91 149.56 62.98 7.94 149.42 65.65 9.76 149.21 66.83 9.96 148.92 64.92 8.55 148.66 64.21 8.90 147.37 3 0 15.78-999 ?-999 ?-999 ? O4 SO4 A 701 mALA~A 242 64.96 10.56 150.01 64.01 10.29 150.17 66.74 11.28 151.46 67.77 11.96 151.53 65.57 11.74 150.60 64.57 12.49 151.44 2 0 13.27-999 ?-999 ?-999 ? O4 SO4 A 701 mGLU~A 243 66.58 10.13 152.08 65.71 9.66 151.91 68.85 9.20 152.17 69.97 9.54 152.57 67.62 9.60 152.95 67.10 8.42 153.76 2 0 16.25-999 ?-999 ?-999 ? O4 SO4 A 701 mLYS~A 244 68.67 8.48 151.07 67.73 8.26 150.83 70.29 9.14 149.32 71.16 8.90 148.48 69.83 8.08 150.30 69.62 6.74 149.59 2 0 18.83-999 ?-999 ?-999 ? O4 SO4 A 701 mLEU.A 245 69.70 10.33 149.42 68.99 10.39 150.12 70.72 12.50 149.47 71.37 13.43 148.99 70.09 11.45 148.57 68.88 12.05 147.84 3 0 16.89-999 ?-999 ?-999 ? O4 SO4 A 701 mGLY.A 246 70.53 12.36 150.78 69.99 11.56 151.05 70.39 14.66 151.59 71.04 15.71 151.56 71.08 13.32 151.71-999.99-999.99-999.99 1 0 16.33-999 ?-999 ?-999 ? O4 SO4 A 701 mLEU.A 247 69.07 14.61 151.53 68.70 13.69 151.58 67.03 15.72 152.32 66.60 14.63 152.68 68.23 15.80 151.39 67.71 15.90 149.95 3 0 12.61-999 ?-999 ?-999 ? O4 SO4 A 701 mPRO~A 248 66.48 16.87 152.71 66.92 17.69 152.35 64.12 16.22 152.90 63.98 16.29 151.68 65.31 16.89 153.60 65.06 18.38 153.82 3 0 9.77-999 ?-999 ?-999 ? O4 SO4 A 701 mGLU~A 249 63.26 15.56 153.69 63.50 15.59 154.66 61.18 15.85 152.41 60.66 15.52 151.34 62.09 14.88 153.16 61.32 14.22 154.32 2 0 8.80-999 ?-999 ?-999 ? O4 SO4 A 701 mARG~A 250 60.99 17.05 152.96 61.47 17.22 153.82 60.63 18.39 150.90 59.84 18.61 149.99 60.11 18.00 152.29 59.87 19.24 153.15 2 0 -5.01-999 ?-999 ?-999 ? O4 SO4 A 701s mVAL~A 251 61.95 18.46 150.73 62.50 18.26 151.54 62.07 17.76 148.43 61.53 18.07 147.37 62.49 18.82 149.43 64.04 18.91 149.45 3 0 6.47-999 ?-999 ?-999 ? O4 SO4 A 701 mVAL~A 252 62.31 16.50 148.76 62.75 16.37 149.65 60.44 15.29 147.67 59.98 14.98 146.57 61.94 15.43 147.85 62.51 14.08 148.32 3 0 8.89-999 ?-999 ?-999 ? O4 SO4 A 701 mGLN~A 253 59.67 15.51 148.74 60.15 15.75 149.58 57.71 16.43 147.64 56.95 16.11 146.74 58.22 15.40 148.63 57.54 15.59 149.99 2 0 7.32-999 ?-999 ?-999 ? O4 SO4 A 701 mHIS~A 254 58.14 17.68 147.81 58.76 17.81 148.58 58.18 18.39 145.51 57.41 18.47 144.55 57.71 18.74 146.91 58.30 20.09 147.34 3 0 -5.68-999 ?-999 ?-999 ? O4 SO4 A 701s mTYR~A 255 59.44 17.99 145.40 59.94 17.98 146.27 59.15 16.60 143.37 58.94 16.72 142.16 60.02 17.62 144.13 61.42 17.04 144.37 3 0 8.59-999 ?-999 ?-999 ? O3 SO4 A 701 mLEU~A 256 58.65 15.59 144.08 58.87 15.62 145.05 56.41 15.03 143.15 55.84 14.72 142.11 57.83 14.56 143.45 57.78 13.31 144.33 3 0 10.93-999 ?-999 ?-999 ? O2 SO4 A 701 mTRP~A 257 55.84 15.79 144.09 56.41 15.95 144.89 54.42 17.15 142.63 53.39 17.19 141.96 54.49 16.32 143.91 54.13 17.19 145.12 3 0 9.09-999 ?-999 ?-999 ? O2 SO4 A 701 mASN~A 258 55.53 17.78 142.30 56.30 17.60 142.92 55.61 17.99 139.76 55.36 18.66 138.76 55.64 18.65 141.14 56.89 19.49 141.30 2 0 9.95-999 ?-999 ?-999 ? O2 SO4 A 701 mPHE.A 259 55.85 16.68 139.71 56.03 16.25 140.59 54.46 15.62 137.90 53.52 15.37 138.67 55.84 15.97 138.43 56.66 14.68 138.54 3 0 13.61-999 ?-999 ?-999 ? O2 SO4 A 701 mARG.A 260 54.34 15.61 136.57 55.19 15.85 136.10 53.38 13.90 135.24 54.24 13.78 134.36 53.11 15.26 135.88 52.79 16.34 134.84 2 0 11.35-999 ?-999 ?-999 ? O3 SO4 B 702 mTYR.A 261 52.63 12.88 135.68 51.93 13.16 136.34 51.85 10.83 134.29 52.03 9.66 133.95 52.83 11.50 135.25 52.92 10.58 136.48 3 0 9.17-999 ?-999 ?-999 ? O3 SO4 B 702 mHIS.A 262 50.82 11.54 133.84 50.77 12.49 134.14 49.89 11.27 131.49 48.99 10.90 130.73 49.85 10.89 132.96 48.44 11.11 133.52 3 0 -7.37-999 ?-999 ?-999 ? O3 SO4 B 702s mLEU.A 263 50.93 11.99 131.08 51.59 12.20 131.80 49.71 12.89 129.18 49.16 12.33 128.23 51.06 12.43 129.70 51.60 11.28 128.82 3 0 10.89-999 ?-999 ?-999 ? O3 SO4 B 702 mGLU~A 264 49.17 13.92 129.81 49.70 14.27 130.58 48.10 15.43 128.25 49.24 15.68 127.85 47.88 14.45 129.40 47.20 15.14 130.59 2 0 10.74-999 ?-999 ?-999 ? O3 SO4 B 702 mALA~A 265 47.02 15.99 127.73 46.16 15.73 128.17 48.17 18.00 126.80 48.98 18.25 125.90 47.12 16.91 126.61 45.76 17.53 126.32 2 0 14.18-999 ?-999 ?-999 ? O3 SO4 B 702 mPRO~A 266 48.17 18.68 127.95 47.47 18.42 128.62 50.60 19.22 128.02 51.50 19.95 127.60 49.17 19.74 128.14 48.85 20.27 129.54 3 0 15.65-999 ?-999 ?-999 ? O3 SO4 B 702 mASP~A 267 50.80 17.96 128.39 49.98 17.48 128.71 52.41 17.00 126.87 53.51 17.24 126.36 52.12 17.36 128.32 52.20 16.12 129.22 2 0 15.03-999 ?-999 ?-999 ? O3 SO4 B 702 mARG~A 268 51.42 16.43 126.21 50.59 16.29 126.74 51.85 17.32 123.99 52.64 17.30 123.05 51.57 16.05 124.81 50.30 15.36 124.32 2 0 16.41-999 ?-999 ?-999 ? O3 SO4 B 702 mLEU~A 269 51.23 18.44 124.37 50.62 18.34 125.16 52.90 20.13 123.82 53.57 20.47 122.84 51.45 19.69 123.65 50.52 20.80 124.16 3 0 19.26-999 ?-999 ?-999 ? O3 SO4 B 702 mGLY~A 270 53.40 20.13 125.04 52.77 19.83 125.76 55.75 19.62 124.54 56.70 20.09 123.90 54.77 20.53 125.27-999.99-999.99-999.99 1 0 17.07-999 ?-999 ?-999 ? O1 SO4 A 709 mLEU~A 271 55.50 18.32 124.63 54.69 18.08 125.16 56.47 17.63 122.49 57.55 17.58 121.91 56.37 17.34 123.98 55.84 15.92 124.19 3 0 14.31-999 ?-999 ?-999 ? O1 SO4 A 709 mARG~A 272 55.32 17.94 121.89 54.53 17.96 122.51 55.90 19.55 120.11 56.54 19.66 119.06 55.24 18.23 120.47 53.78 18.23 120.03 2 0 16.73-999 ?-999 ?-999 ? O2 SO4 A 709 mGLU~A 273 55.76 20.55 120.97 55.21 20.35 121.78 57.90 21.65 120.66 58.58 22.18 119.78 56.38 21.84 120.70 56.05 22.84 121.79 2 0 17.48-999 ?-999 ?-999 ? O3 SO4 A 709 mPHE~A 274 58.40 20.88 121.62 57.72 20.52 122.26 60.31 19.78 120.56 61.37 20.03 120.00 59.82 20.62 121.72 60.15 19.90 123.03 3 0 13.90-999 ?-999 ?-999 ? O3 SO4 A 709 mALA~A 275 59.53 18.76 120.20 58.69 18.67 120.73 60.11 18.62 117.80 61.00 18.28 117.02 59.91 17.88 119.11 58.87 16.78 118.94 2 0 13.57-999 ?-999 ?-999 ? O3 SO4 A 709 mASP~A 276 59.28 19.63 117.55 58.61 19.80 118.27 60.54 21.35 116.29 61.03 21.70 115.22 59.36 20.39 116.32 58.07 21.19 116.10 2 0 16.75-999 ?-999 ?-999 ? O3 SO4 A 709 mLEU~A 277 60.99 21.77 117.47 60.51 21.38 118.26 63.48 22.07 117.64 64.48 22.71 117.30 62.10 22.71 117.57 61.93 23.60 118.81 3 0 15.88-999 ?-999 ?-999 ? O3 SO4 A 709 mALA~A 278 63.53 20.83 118.10 62.65 20.42 118.31 65.02 19.00 117.27 66.15 18.53 117.09 64.80 20.14 118.25 64.93 19.62 119.68 2 0 12.60-999 ?-999 ?-999 ? O3 SO4 A 709 mVAL~A 279 63.96 18.53 116.63 63.09 18.98 116.85 63.21 17.63 114.47 62.42 16.75 114.13 64.11 17.44 115.69 63.79 16.10 116.36 3 0 13.27-999 ?-999 ?-999 ? O2 SO4 A 709 mPRO.A 280 63.34 18.78 113.79 64.03 19.41 114.15 62.41 17.85 111.68 63.41 17.19 111.37 62.53 19.06 112.60 63.27 20.22 111.94 3 0 17.06-999 ?-999 ?-999 ? O2 SO4 A 709 mGLY.A 281 61.19 17.54 111.26 60.46 18.13 111.59 61.12 15.07 111.09 61.58 14.07 110.51 60.99 16.40 110.38-999.99-999.99-999.99 1 0 18.27-999 ?-999 ?-999 ? O2 SO4 A 709 mHIS.A 282 60.74 15.04 112.36 60.41 15.91 112.72 59.57 13.00 112.70 58.54 13.59 112.34 60.79 13.81 113.12 60.69 14.11 114.62 3 0 15.32-999 ?-999 ?-999 ? O2 SO4 A 709 mALA.A 283 59.67 11.68 112.72 60.56 11.32 113.01 57.39 11.28 113.27 57.59 12.03 114.22 58.53 10.85 112.36 58.85 9.39 112.56 2 0 16.79-999 ?-999 ?-999 ? O2 SO4 A 709 mGLU.A 284 56.19 10.79 112.99 56.17 10.18 112.20 55.08 10.53 115.19 55.48 9.38 115.37 55.03 11.14 113.79 53.77 10.68 113.08 2 0 18.20-999 ?-999 ?-999 ? O2 SO4 A 709 mLEU.A 285 54.68 11.32 116.18 54.40 12.24 115.91 53.37 10.09 117.80 52.29 10.69 117.82 54.67 10.84 117.56 54.78 12.01 118.53 3 0 16.32-999 ?-999 ?-999 ? O2 SO4 A 709 mTHR.A 286 53.47 8.78 117.98 54.41 8.44 117.93 52.30 7.33 119.62 53.35 7.22 120.27 52.31 7.93 118.21 52.26 6.78 117.18 2 0 18.22-999 ?-999 ?-999 ? O2 SO4 A 709 mPHE.A 287 51.12 6.93 120.07 50.37 7.05 119.42 50.08 5.10 121.40 49.69 4.64 120.31 50.95 6.36 121.40 50.34 7.41 122.32 3 0 16.93-999 ?-999 ?-999 ? O1 SO4 B 702 mPRO.B 16 41.12 37.29 168.61 40.34 37.04 169.18 42.05 37.27 166.30 40.91 37.24 165.84 42.28 37.67 167.76 43.49 36.97 168.34 3 0 24.76-999 ?-999 ?-999 ? O1 SO4 B 717 mTYR^B 17 43.12 36.96 165.58 43.99 36.99 166.09 41.98 35.51 163.87 42.13 34.35 164.27 43.01 36.59 164.17 44.36 36.16 163.61 3 0 21.95-999 ?-999 ?-999 ? O1 SO4 B 710 mARG^B 18 40.93 35.91 163.15 40.97 36.87 162.88 39.92 34.53 161.34 40.15 35.31 160.42 39.83 35.02 162.79 38.51 35.75 163.01 2 0 19.04-999 ?-999 ?-999 ? O1 SO4 B 710 mALA^B 19 39.73 33.23 161.15 39.56 32.71 161.99 38.43 32.01 159.47 37.79 31.37 160.31 39.77 32.63 159.82 40.86 31.56 159.76 2 0 16.31-999 ?-999 ?-999 ? O1 SO4 B 710 mGLY^B 20 38.00 32.21 158.23 38.60 32.77 157.66 37.01 30.64 156.67 37.30 31.01 155.53 36.74 31.65 157.77-999.99-999.99-999.99 1 0 13.21-999 ?-999 ?-999 ? O1 SO4 B 710 mTRP.B 21 36.94 29.36 157.01 36.70 29.20 157.97 35.90 27.67 155.52 34.89 27.63 156.22 37.20 28.29 156.05 37.99 27.14 156.69 3 0 12.75-999 ?-999 ?-999 ? O1 SO4 B 710 mILE.B 22 35.96 27.19 154.29 36.82 27.36 153.82 35.46 25.19 153.23 36.07 25.12 152.16 34.83 26.49 153.70 34.19 27.24 152.51 3 0 10.81-999 ?-999 ?-999 ? O4 SO4 B 710 mHIS.B 23 35.31 24.17 154.06 34.77 24.39 154.87 35.42 22.15 152.56 34.72 21.13 152.61 35.87 22.87 153.82 35.63 22.01 155.07 3 0 13.20-999 ?-999 ?-999 ? O4 SO4 B 710 mPHE~B 24 35.82 22.68 151.41 36.34 23.53 151.51 36.38 20.82 150.05 37.46 20.77 150.65 35.50 22.06 150.13 35.89 22.97 148.96 3 0 11.43-999 ?-999 ?-999 ? O4 SO4 B 710 mTHR~B 25 35.94 19.84 149.29 35.05 20.00 148.85 38.10 18.92 148.58 39.09 18.35 149.04 36.70 18.63 149.13 35.98 17.67 148.18 2 0 14.32-999 ?-999 ?-999 ? O4 SO4 B 710 mASN~B 26 38.19 19.82 147.60 37.34 20.26 147.33 40.53 20.82 147.88 41.68 20.98 147.48 39.49 20.10 147.01 39.34 20.80 145.65 2 0 13.53-999 ?-999 ?-999 ? O4 SO4 B 710 mVAL~B 27 40.13 21.25 149.08 39.17 21.08 149.29 41.34 21.05 151.23 42.00 21.49 152.17 41.08 21.91 149.98 40.61 23.31 150.41 3 0 13.89-999 ?-999 ?-999 ? O4 SO4 B 710 mALA~B 28 40.82 19.83 151.23 40.30 19.60 150.40 42.48 18.71 152.66 42.90 18.78 153.81 41.00 18.93 152.36 40.32 17.59 152.08 2 0 15.13-999 ?-999 ?-999 ? O2 SO4 A 701 mPRO~B 29 43.29 18.45 151.62 42.85 18.42 150.72 45.41 19.38 152.56 46.51 19.22 153.09 44.73 18.23 151.83 45.27 18.05 150.40 3 0 11.79-999 ?-999 ?-999 ? O2 SO4 A 701 mILE~B 30 44.75 20.53 152.60 43.86 20.53 152.16 44.76 21.99 154.63 45.50 22.31 155.56 45.34 21.69 153.26 45.20 22.96 152.37 3 0 10.63-999 ?-999 ?-999 ? O2 SO4 A 701 mLEU~B 31 43.44 21.88 154.76 42.97 21.57 153.93 42.57 20.99 156.98 42.55 21.18 158.20 42.77 22.17 156.02 41.42 22.82 155.73 3 0 13.98-999 ?-999 ?-999 ? O2 SO4 A 701 mASP~B 32 42.41 19.79 156.44 42.45 19.77 155.44 43.10 18.49 158.50 42.61 18.36 159.62 42.20 18.59 157.26 42.35 17.33 156.40 2 0 15.62-999 ?-999 ?-999 ? O2 SO4 A 701 mSER.B 33 44.42 18.54 158.30 44.71 18.67 157.36 45.78 19.73 160.00 46.70 19.78 160.81 45.32 18.41 159.43 46.55 17.60 159.04 2 0 14.43-999 ?-999 ?-999 ? O2 SO4 A 701 mLEU.B 34 45.15 20.82 159.59 44.40 20.66 158.94 45.35 22.29 161.58 44.26 22.05 162.11 45.55 22.12 160.08 44.80 23.23 159.35 3 0 13.95-999 ?-999 ?-999 ? O1 SO4 A 701 mGLU.B 35 46.41 22.68 162.27 47.24 22.78 161.72 46.59 24.44 163.85 47.71 24.91 163.66 46.34 22.95 163.70 47.42 22.18 164.47 2 0 15.75-999 ?-999 ?-999 ? O1 SO4 A 701 mLEU.B 36 45.53 25.18 164.16 44.68 24.67 164.28 46.61 27.00 165.43 46.66 26.34 166.47 45.64 26.62 164.32 44.28 27.24 164.63 3 0 16.78-999 ?-999 ?-999 ? O1 SO4 A 701 mPRO.B 37 47.41 28.05 165.21 47.29 28.48 164.32 47.63 29.21 167.35 46.47 29.58 167.20 48.37 28.51 166.21 49.24 29.51 165.43 3 0 17.12-999 ?-999 ?-999 ? O1 SO4 A 701 mPRO.B 38 48.29 29.39 168.50 49.23 29.04 168.52 47.35 31.51 169.19 48.22 32.17 168.63 47.63 30.06 169.62 48.67 29.99 170.74 3 0 20.77-999 ?-999 ?-999 ? O1 SO4 A 701 mGLY.B 39 46.14 32.00 169.45 45.51 31.37 169.90 45.03 33.48 167.77 44.81 34.59 167.27 45.82 33.36 169.07-999.99-999.99-999.99 1 0 22.27-999 ?-999 ?-999 ? O1 SO4 A 701 mVAL^B 40 44.63 32.34 167.20 44.90 31.51 167.69 42.75 31.28 166.05 42.98 30.18 166.55 43.84 32.34 165.97 44.74 32.12 164.71 3 0 20.66-999 ?-999 ?-999 ? O1 SO4 A 701 mTHR^B 41 41.56 31.64 165.58 41.53 32.57 165.22 39.81 30.63 164.22 40.10 31.43 163.34 40.42 30.73 165.61 39.35 31.24 166.59 2 0 21.92-999 ?-999 ?-999 ? O1 SO4 B 710 mALA^B 42 38.94 29.65 164.03 38.76 29.07 164.83 36.84 29.11 162.78 36.39 28.37 163.65 38.32 29.46 162.73 39.08 28.39 161.95 2 0 18.69-999 ?-999 ?-999 ? O1 SO4 B 710 mILE^B 43 36.09 29.66 161.83 36.59 30.26 161.21 34.39 29.04 160.26 35.30 29.06 159.43 34.66 29.40 161.71 33.83 30.65 162.08 3 0 16.77-999 ?-999 ?-999 ? O1 SO4 B 710 mTHR.B 44 33.14 28.71 159.95 32.50 28.73 160.72 31.36 28.83 158.29 30.70 29.41 159.15 32.78 28.36 158.59 32.87 26.84 158.37 2 0 13.87-999 ?-999 ?-999 ? O1 SO4 B 710 mGLY.B 45 30.92 28.58 157.06 31.57 28.11 156.47 29.45 28.85 155.14 30.19 28.08 154.52 29.58 28.98 156.65-999.99-999.99-999.99 1 0 11.94-999 ?-999 ?-999 ? O2 SO4 B 710 mVAL~B 46 28.52 29.58 154.55 27.97 30.15 155.16 29.25 30.61 152.49 29.59 31.59 153.16 28.36 29.53 153.10 26.89 29.78 152.67 3 0 8.60-999 ?-999 ?-999 ? O2 SO4 B 710 mPRO~B 47 29.63 30.45 151.22 29.29 29.62 150.77 30.01 32.89 150.75 30.72 33.72 151.32 30.49 31.45 150.57 30.49 31.00 149.12 3 0 5.38-999 ?-999 ?-999 ? O1 SO4 B 710 mTHR~B 48 28.80 33.18 150.28 28.31 32.41 149.86 28.52 35.14 151.75 28.97 36.28 151.87 28.26 34.53 150.38 26.74 34.56 150.09 2 0 5.98-999 ?-999 ?-999 ? O1 SO4 B 710 mGLN~B 49 28.24 34.36 152.79 27.91 33.45 152.54 29.90 34.96 154.54 30.28 35.93 155.21 28.42 34.80 154.17 27.75 33.78 155.10 2 0 9.25-999 ?-999 ?-999 ? O1 SO4 B 710 mMETB 50 30.72 34.03 154.07 30.28 33.32 153.52 32.90 35.18 153.67 33.81 35.78 154.26 32.15 34.04 154.37 32.76 32.69 154.00 2 0 8.76-999 ?-999 ?-999 ? O1 SO4 B 710 mASN~B 51 32.53 35.48 152.43 31.79 34.91 152.07 32.83 37.90 152.32 33.70 38.77 152.49 33.17 36.56 151.68 32.71 36.58 150.23 2 0 -7.03-999 ?-999 ?-999 ? O1 SO4 B 710s mALA~B 52 31.56 38.09 152.64 30.95 37.32 152.44 31.88 39.53 154.56 32.45 40.60 154.80 31.13 39.33 153.25 29.63 39.29 153.50 2 0 7.58-999 ?-999 ?-999 ? O4 SO4 B 717 mALA~B 53 31.91 38.50 155.39 31.42 37.69 155.06 34.03 39.03 156.50 34.51 39.88 157.26 32.59 38.56 156.68 32.57 37.20 157.36 2 0 11.24-999 ?-999 ?-999 ? O1 SO4 B 717 mLEU~B 54 34.71 38.49 155.50 34.22 37.80 154.97 36.13 40.38 154.94 36.81 41.16 155.60 36.09 38.89 155.25 36.69 38.11 154.08 3 0 10.75-999 ?-999 ?-999 ? O1 SO4 B 717 mLEU~B 55 35.36 40.77 153.92 34.85 40.04 153.48 34.86 43.13 154.59 35.37 44.26 154.66 35.30 42.17 153.50 34.36 42.30 152.30 3 0 8.85-999 ?-999 ?-999 ? O2 SO4 B 717 mSER~B 56 33.94 42.71 155.45 33.63 41.77 155.31 34.28 43.57 157.79 34.18 44.49 158.60 33.45 43.59 156.51 31.99 43.25 156.85 2 0 11.02-999 ?-999 ?-999 ? O2 SO4 B 717 mGLY~B 57 35.09 42.53 157.98 35.06 41.83 157.27 35.55 41.44 160.21 36.20 41.37 161.26 35.92 42.47 159.16-999.99-999.99-999.99 1 0 14.25-999 ?-999 ?-999 ? O2 SO4 B 717 mGLU.B 58 34.52 40.65 159.95 34.07 40.83 159.07 35.14 38.51 160.88 35.29 37.77 161.85 34.09 39.61 160.88 32.74 39.03 160.46 2 0 15.50-999 ?-999 ?-999 ? O1 SO4 B 717 mVAL.B 59 35.86 38.42 159.77 35.61 39.09 159.07 38.12 38.14 158.98 37.98 39.13 158.27 36.91 37.44 159.59 36.44 36.29 158.66 3 0 15.23-999 ?-999 ?-999 ? O1 SO4 B 717 mASP.B 60 39.30 37.61 159.26 39.27 36.78 159.82 41.16 37.49 157.59 41.96 38.07 156.85 40.52 38.22 158.77 41.51 38.34 159.93 2 0 16.07-999 ?-999 ?-999 ? O1 SO4 B 717 mILE^B 61 40.81 36.22 157.42 40.17 35.86 158.10 40.42 34.30 155.96 39.81 33.67 156.83 41.36 35.44 156.32 42.76 34.87 156.65 3 0 14.54-999 ?-999 ?-999 ? O1 SO4 B 710 mALA^B 62 40.29 34.03 154.66 40.84 34.61 154.06 39.81 32.51 152.80 40.49 33.24 152.07 39.41 32.97 154.19 37.98 33.47 154.16 2 0 11.50-999 ?-999 ?-999 ? O1 SO4 B 710 mASN^B 63 39.40 31.29 152.45 38.89 30.80 153.17 38.47 31.16 150.29 37.34 30.73 150.54 39.67 30.74 151.14 39.81 29.20 151.21 2 0 9.67-999 ?-999 ?-999 ? O4 SO4 B 710 mVAL^B 64 38.71 32.02 149.31 39.68 32.27 149.21 37.93 32.31 146.97 39.07 32.05 146.59 37.65 32.55 148.45 37.48 34.07 148.71 3 0 6.41-999 ?-999 ?-999 ? O4 SO4 B 710 mSER^B 65 36.90 32.42 146.13 36.04 32.66 146.58 37.89 33.24 144.01 38.03 34.36 144.51 37.04 32.19 144.69 35.67 32.18 143.99 2 0 -4.29-999 ?-999 ?-999 ? O4 SO4 B 710s mALA~B 66 38.44 32.89 142.86 38.24 31.95 142.57 38.47 35.08 141.77 38.96 36.20 141.96 39.26 33.81 142.09 39.74 33.14 140.80 2 0 7.21-999 ?-999 ?-999 ? O4 SO4 B 710 mVAL~B 67 37.23 34.90 141.31 36.93 33.95 141.23 36.12 36.94 142.18 36.07 38.17 142.07 36.40 36.04 140.96 35.08 35.58 140.26 3 0 6.56-999 ?-999 ?-999 ? O3 SO4 B 710 mGLU~B 68 35.95 36.32 143.34 36.00 35.32 143.29 36.92 37.95 144.88 36.78 39.14 145.18 35.70 37.07 144.57 35.46 36.11 145.73 2 0 -5.33-999 ?-999 ?-999 ? O1 SO4 B 717s mPHE~B 69 38.10 37.36 144.79 38.05 36.39 144.55 39.55 39.17 143.99 39.81 40.32 144.35 39.34 38.07 145.03 40.51 37.07 145.01 3 0 8.13-999 ?-999 ?-999 ? O1 SO4 B 717 mILE~B 70 39.42 38.82 142.71 39.19 37.86 142.57 38.74 41.04 141.76 39.23 42.15 141.58 39.61 39.79 141.64 39.35 39.14 140.27 3 0 9.03-999 ?-999 ?-999 ? O1 SO4 B 717 mARG~B 71 37.46 40.85 142.07 37.20 39.89 142.21 36.83 42.89 143.39 36.21 43.95 143.51 36.54 41.98 142.20 35.10 41.49 142.33 2 0 6.32-999 ?-999 ?-999 ? O1 SO4 B 717 mHIS.B 72 37.73 42.48 144.27 38.15 41.59 144.07 39.55 43.43 145.67 40.00 43.72 146.77 38.05 43.30 145.44 37.40 42.71 146.68 3 0 -7.23-999 ?-999 ?-999 ? O1 SO4 B 717s mALA.B 73 40.31 43.22 144.60 39.79 43.01 143.77 42.30 44.63 145.20 43.51 44.77 145.39 41.76 43.31 144.64 42.34 43.06 143.25 2 0 10.75-999 ?-999 ?-999 ? O1 SO4 B 717 mASP.B 74 41.42 45.59 145.48 40.47 45.38 145.29 41.93 46.87 147.54 42.73 47.59 148.13 41.92 46.84 146.01 41.14 48.03 145.43 2 0 11.81-999 ?-999 ?-999 ? O4 SO4 C 711 mTHR.B 75 41.07 46.09 148.18 40.45 45.57 147.60 41.60 44.68 150.09 41.98 44.49 151.25 41.07 46.04 149.64 39.67 46.23 150.26 2 0 11.50-999 ?-999 ?-999 ? O2 SO4 B 717 mLEU^B 76 41.63 43.73 149.16 41.30 44.01 148.26 43.42 42.02 148.77 43.72 42.51 147.67 42.12 42.39 149.48 41.07 41.33 149.11 3 0 11.49-999 ?-999 ?-999 ? O1 SO4 B 717 mALA^B 77 44.20 41.16 149.41 43.84 40.90 150.31 45.38 39.15 149.10 44.60 38.69 149.95 45.46 40.65 148.86 46.66 41.25 149.60 2 0 14.32-999 ?-999 ?-999 ? O1 SO4 B 717 mALA^B 78 46.17 38.37 148.37 46.77 38.86 147.73 47.48 36.34 148.96 48.54 36.85 148.56 46.14 36.92 148.54 45.67 36.26 147.25 2 0 14.96-999 ?-999 ?-999 ? O4 SO4 B 710 mLEU.B 79 47.45 35.28 149.76 46.53 34.98 150.03 49.38 34.29 148.87 48.75 33.86 147.91 48.68 34.62 150.17 48.38 33.34 150.95 3 0 13.02-999 ?-999 ?-999 ? O1 SO4 A 701 mPRO.B 80 50.70 34.50 148.81 51.10 34.85 149.66 51.71 32.76 147.18 51.86 32.48 145.99 51.48 34.22 147.60 52.80 34.94 147.88 3 0 11.83-999 ?-999 ?-999 ? O1 SO4 A 701 mASP.B 81 51.72 31.84 148.14 51.55 32.18 149.07 50.82 29.48 148.02 51.03 28.29 148.23 51.99 30.45 147.80 53.21 29.96 148.57 2 0 8.57-999 ?-999 ?-999 ? O1 SO4 A 701 mPHE.B 82 49.60 29.99 147.96 49.55 30.97 147.78 47.40 29.34 147.06 47.13 30.47 146.65 48.44 29.12 148.15 47.82 29.35 149.52 3 0 9.62-999 ?-999 ?-999 ? O2 SO4 A 701 mSER.B 83 46.81 28.24 146.60 47.11 27.38 147.02 45.06 27.03 145.35 45.43 25.98 145.88 45.80 28.33 145.57 46.47 28.70 144.25 2 0 12.01-999 ?-999 ?-999 ? O2 SO4 A 701 mVAL^B 84 44.00 27.12 144.57 43.79 28.05 144.27 43.13 26.17 142.66 42.29 26.92 142.17 43.22 25.96 144.17 41.82 25.96 144.76 3 0 11.82-999 ?-999 ?-999 ? O4 SO4 B 710 mALA^B 85 44.04 25.53 141.94 44.68 24.96 142.47 44.36 24.32 139.84 44.67 23.34 140.53 44.09 25.66 140.49 45.19 26.66 140.10 2 0 13.30-999 ?-999 ?-999 ? O4 SO4 B 710 mVAL^B 86 44.23 24.26 138.52 43.95 25.13 138.09 44.97 23.38 136.38 44.74 24.49 135.89 44.49 23.05 137.77 43.22 22.20 137.60 3 0 15.28-999 ?-999 ?-999 ? O3 SO4 B 702 mLEU.B 87 45.65 22.43 135.75 45.83 21.62 136.30 45.36 21.47 133.68 45.58 20.29 133.98 46.11 22.59 134.38 47.61 22.38 134.24 3 0 15.14-999 ?-999 ?-999 ? O3 SO4 B 702 mGLY.B 88 44.45 21.84 132.79 44.37 22.82 132.64 42.33 20.70 132.81 41.79 21.69 133.31 43.66 20.84 132.09-999.99-999.99-999.99 1 0 14.06-999 ?-999 ?-999 ? O3 SO4 B 702 mPRO.B 89 41.78 19.48 132.89 42.33 18.77 132.45 40.51 19.45 135.07 41.54 19.32 135.72 40.50 19.23 133.55 40.22 17.77 133.19 3 0 12.71-999 ?-999 ?-999 ? O3 SO4 B 702 mVAL.B 90 39.34 19.77 135.62 38.59 19.84 134.96 38.20 18.95 137.61 38.26 18.59 138.79 39.19 19.99 137.05 38.65 21.42 137.33 3 0 13.39-999 ?-999 ?-999 ? O3 SO4 B 702 mTYR.B 91 37.31 18.47 136.74 37.41 18.86 135.83 35.16 17.91 137.99 34.20 17.17 138.16 36.30 17.47 137.08 36.94 16.22 137.69 3 0 12.80-999 ?-999 ?-999 ? O3 SO4 B 702 mSER.B 92 35.26 19.10 138.59 36.09 19.61 138.38 33.55 20.92 139.04 32.96 21.62 139.87 34.19 19.58 139.46 34.67 19.66 140.92 2 0 13.01-999 ?-999 ?-999 ? O4 SO4 B 710 mVAL^B 93 33.68 21.26 137.76 34.23 20.60 137.24 32.68 22.00 135.78 33.41 22.20 134.80 33.10 22.47 137.17 34.12 23.62 137.01 3 0 11.59-999 ?-999 ?-999 ? O4 SO4 B 710 mASN^B 94 31.51 21.38 135.70 31.00 21.33 136.56 29.75 21.36 133.88 28.83 21.73 134.61 31.05 20.82 134.45 30.90 19.31 134.61 2 0 14.72-999 ?-999 ?-999 ? O4 SO4 B 710 mLEU^B 95 29.70 21.39 132.55 30.54 21.09 132.10 27.98 20.55 131.15 28.59 20.04 130.21 28.51 21.81 131.83 28.87 22.85 130.77 3 0 16.23-999 ?-999 ?-999 ? O3 SO4 B 710 mPHE^B 96 26.88 20.02 131.67 26.52 20.52 132.46 25.33 19.27 130.00 24.63 20.27 130.14 26.27 18.82 131.12 25.46 18.09 132.20 3 0 19.10-999 ?-999 ?-999 ? O2 SO4 B 710 mHIS^B 97 25.32 18.54 128.90 25.94 17.75 128.90 24.17 17.77 126.81 24.97 16.85 126.63 24.46 18.91 127.79 25.05 20.10 127.02 3 0 22.00-999 ?-999 ?-999 ? O3 SO4 B 710 mTHR.B 98 23.00 17.86 126.18 22.47 18.67 126.44 22.98 17.23 123.79 23.70 16.46 123.15 22.52 16.88 125.21 20.98 16.80 125.25 2 0 25.71-999 ?-999 ?-999 ? O2 SO4 B 710 mCYH.B 99 22.57 18.39 123.30 21.98 18.92 123.91 24.39 19.37 122.05 24.91 19.58 123.14 22.97 18.82 121.96 22.05 19.94 121.50 2 0 26.90-999 ?-999 ?-999 ? O3 SO4 B 710 mPRO~B 100 25.06 19.59 120.91 24.58 19.37 120.06 26.39 21.58 121.45 25.39 22.28 121.26 26.42 20.12 121.01 26.98 19.92 119.61 3 0 26.18-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU~B 101 27.50 22.04 122.03 28.23 21.35 122.08 27.10 24.55 121.69 26.39 25.41 122.18 27.64 23.40 122.54 29.11 23.69 122.88 3 0 23.16-999 ?-999 ?-999 ? O3 SO4 B 710 mPRO~B 102 27.45 24.58 120.39 28.04 23.84 120.09 25.45 25.75 119.47 24.90 26.80 119.14 26.97 25.67 119.54 27.60 25.35 118.18 3 0 25.24-999 ?-999 ?-999 ? O3 SO4 B 710 mGLU~B 103 24.77 24.65 119.77 25.33 23.87 120.04 22.62 25.08 121.00 21.41 25.30 121.01 23.32 24.65 119.71 22.82 23.26 119.29 2 0 26.24-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU~B 104 23.38 25.22 122.09 24.35 25.02 121.94 21.89 26.83 123.26 22.25 27.87 122.72 22.81 25.63 123.37 23.93 25.95 124.37 3 0 22.84-999 ?-999 ?-999 ? O3 SO4 B 710 mARG.B 105 20.68 26.68 123.79 20.53 25.78 124.20 19.32 28.13 125.20 19.11 29.30 125.51 19.69 27.74 123.77 18.44 27.26 123.01 2 0 23.27-999 ?-999 ?-999 ? O3 SO4 B 710 mARG^B 106 19.26 27.13 126.08 19.47 26.23 125.70 19.89 26.59 128.40 20.08 25.38 128.23 18.93 27.36 127.49 17.50 26.89 127.79 2 0 20.78-999 ?-999 ?-999 ? O3 SO4 B 710 mVAL^B 107 20.46 27.28 129.38 20.21 28.25 129.40 20.97 26.88 131.76 20.80 28.01 132.21 21.38 26.64 130.31 22.83 27.14 130.11 3 0 17.46-999 ?-999 ?-999 ? O3 SO4 B 710 mALA^B 108 20.81 25.78 132.50 20.98 24.93 132.01 21.63 26.08 134.81 22.70 25.52 134.58 20.42 25.86 133.90 19.68 24.58 134.30 2 0 15.92-999 ?-999 ?-999 ? O2 SO4 B 710 mLEU^B 109 21.46 26.92 135.83 20.55 27.33 135.86 22.01 26.62 138.13 21.08 27.14 138.74 22.50 27.20 136.81 22.73 28.70 136.94 3 0 12.14-999 ?-999 ?-999 ? O2 SO4 B 710 mTHR.B 110 22.65 25.54 138.56 23.40 25.25 137.97 22.21 25.69 141.06 21.25 25.59 141.82 22.27 24.85 139.78 23.21 23.66 140.04 2 0 11.67-999 ?-999 ?-999 ? O2 SO4 B 710 mSER.B 111 23.22 26.51 141.28 23.92 26.52 140.57 23.89 28.70 142.25 24.20 29.08 141.13 23.27 27.33 142.49 24.08 26.61 143.55 2 0 8.61-999 ?-999 ?-999 ? O2 SO4 B 710 mGLN.B 112 24.06 29.43 143.35 23.75 28.99 144.19 26.18 30.62 143.28 26.82 30.50 144.33 24.66 30.75 143.30 24.22 31.57 144.52 2 0 6.11-999 ?-999 ?-999 ? O2 SO4 B 710 mSER~B 113 26.77 30.63 142.09 26.15 30.71 141.31 28.74 31.52 140.97 28.68 31.29 139.75 28.22 30.52 141.98 28.63 29.11 141.56 2 0 -3.84-999 ?-999 ?-999 ? O2 SO4 B 710s mALA~B 114 29.25 32.63 141.48 29.24 32.67 142.48 31.00 33.18 139.88 31.25 33.58 138.74 29.78 33.69 140.63 30.14 34.91 141.47 2 0 -3.13-999 ?-999 ?-999 ? O3 SO4 B 710s mMETB 115 31.74 32.28 140.52 31.41 32.04 141.44 32.62 30.92 138.65 33.09 31.26 137.56 32.94 31.73 139.91 33.70 30.84 140.92 2 0 -4.06-999 ?-999 ?-999 ? O3 SO4 B 710s mSER~B 116 31.82 29.88 138.79 31.48 29.72 139.71 30.83 29.81 136.48 31.25 29.68 135.33 31.50 29.05 137.64 30.63 27.86 138.08 2 0 6.92-999 ?-999 ?-999 ? O3 SO4 B 710 mVAL~B 117 29.81 30.62 136.77 29.56 30.67 137.73 30.10 32.33 135.03 30.09 32.48 133.80 29.14 31.36 135.70 27.91 32.16 136.22 3 0 8.06-999 ?-999 ?-999 ? O3 SO4 B 710 mALA~B 118 30.93 32.99 135.84 30.83 32.78 136.81 32.78 33.28 134.25 33.05 33.86 133.19 31.89 33.95 135.30 32.74 34.53 136.43 2 0 8.14-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU~B 119 33.24 32.06 134.54 32.94 31.71 135.42 33.29 30.86 132.40 33.79 30.84 131.28 34.10 31.34 133.61 34.77 30.15 134.33 3 0 10.30-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU~B 120 32.04 30.47 132.64 31.76 30.53 133.60 30.95 31.17 130.59 31.10 31.01 129.38 31.18 30.02 131.56 29.83 29.52 132.10 3 0 12.15-999 ?-999 ?-999 ? O3 SO4 B 710 mGLU~B 121 30.58 32.33 131.14 30.51 32.31 132.14 31.55 33.86 129.48 31.41 34.17 128.29 30.33 33.51 130.32 29.96 34.72 131.20 2 0 13.06-999 ?-999 ?-999 ? O3 SO4 B 710 mVAL~B 122 32.73 33.80 130.07 32.71 33.53 131.04 34.12 33.13 128.18 34.45 33.52 127.06 33.95 34.10 129.34 35.20 34.04 130.26 3 0 14.33-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU~B 123 33.86 31.85 128.44 33.58 31.65 129.38 32.97 31.05 126.28 33.32 31.02 125.10 34.00 30.86 127.39 33.91 29.45 127.99 3 0 16.34-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU~B 124 31.70 31.24 126.65 31.54 31.24 127.64 30.97 32.70 124.81 31.05 32.62 123.57 30.65 31.45 125.64 29.28 31.60 126.33 3 0 17.77-999 ?-999 ?-999 ? O3 SO4 B 710 mARG~B 125 31.15 33.84 125.49 31.06 33.75 126.48 32.57 34.94 123.83 32.49 35.48 122.75 31.47 35.11 124.83 31.89 36.20 125.84 2 0 18.65-999 ?-999 ?-999 ? O3 SO4 B 710 mGLN~B 126 33.59 34.19 124.21 33.51 33.84 125.14 34.29 33.18 122.05 34.69 33.54 120.94 34.72 33.91 123.33 35.73 33.06 124.07 2 0 20.36-999 ?-999 ?-999 ? O3 SO4 B 710 mLYS~B 127 33.47 32.14 122.22 33.23 31.97 123.18 31.86 31.99 120.30 31.35 31.40 119.35 32.99 31.33 121.10 32.52 29.97 121.62 2 0 22.38-999 ?-999 ?-999 ? O3 SO4 B 710 mGLY~B 128 31.46 33.19 120.70 31.94 33.56 121.49 28.98 33.42 120.36 27.99 33.97 119.88 30.39 33.88 119.99-999.99-999.99-999.99 1 0 23.39-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU.B 129 28.89 32.40 121.21 29.76 32.05 121.52 26.95 32.72 122.71 27.62 33.50 123.38 27.59 31.87 121.62 27.77 30.45 122.12 3 0 22.04-999 ?-999 ?-999 ? O3 SO4 B 710 mSER.B 130 25.65 32.56 122.90 25.20 31.89 122.30 23.67 32.70 124.39 22.62 33.34 124.34 24.98 33.33 123.93 24.73 34.76 123.46 2 0 20.37-999 ?-999 ?-999 ? O3 SO4 B 710 mPRO.B 131 23.72 31.44 124.83 24.61 31.00 124.82 21.97 31.52 126.54 22.75 32.14 127.27 22.48 30.81 125.29 22.91 29.37 125.56 3 0 20.15-999 ?-999 ?-999 ? O3 SO4 B 710 mVAL^B 132 20.67 31.43 126.78 20.16 30.91 126.10 20.39 31.25 129.21 20.32 30.02 129.19 20.07 32.06 127.95 18.54 32.17 127.77 3 0 18.98-999 ?-999 ?-999 ? O3 SO4 B 710 mLEU^B 133 20.75 31.94 130.28 20.76 32.93 130.15 20.02 31.52 132.59 19.61 32.65 132.82 21.09 31.29 131.54 22.43 31.84 132.05 3 0 15.59-999 ?-999 ?-999 ? O3 SO4 B 710 mGLU^B 134 19.57 30.45 133.23 20.00 29.59 132.97 18.81 29.81 135.51 19.30 28.68 135.46 18.52 30.58 134.24 17.18 30.09 133.68 2 0 15.74-999 ?-999 ?-999 ? O3 SO4 B 710 mARG^B 135 18.50 30.42 136.65 18.14 31.35 136.56 17.54 28.73 137.98 16.39 29.09 137.79 18.68 29.73 137.93 18.55 30.70 139.10 2 0 13.85-999 ?-999 ?-999 ? O2 SO4 B 710 mALA.B 136 17.88 27.47 138.20 18.86 27.31 138.31 17.28 25.48 139.39 18.43 25.49 139.82 16.87 26.42 138.28 16.78 25.67 136.96 2 0 15.95-999 ?-999 ?-999 ? O2 SO4 B 710 mGLU.B 137 16.35 24.66 139.85 15.46 24.74 139.40 16.66 22.29 140.43 15.81 21.88 139.64 16.65 23.74 140.92 15.63 23.91 142.05 2 0 16.29-999 ?-999 ?-999 ? O2 SO4 B 710 mGLY.B 138 17.64 21.52 140.90 18.28 21.96 141.52 19.09 19.64 140.16 20.08 20.34 140.37 17.70 20.13 140.50-999.99-999.99-999.99 1 0 17.56-999 ?-999 ?-999 ? O2 SO4 B 710 mTHR~B 139 19.15 18.41 139.65 18.27 17.95 139.56 20.54 17.92 137.76 19.60 18.35 137.09 20.42 17.82 139.27 20.47 16.34 139.62 2 0 17.76-999 ?-999 ?-999 ? O2 SO4 B 710 mALA~B 140 21.69 17.53 137.24 22.36 17.19 137.90 20.93 16.71 135.05 20.29 17.16 134.10 21.93 17.59 135.81 23.35 17.15 135.50 2 0 18.57-999 ?-999 ?-999 ? O2 SO4 B 710 mGLU~B 141 20.80 15.46 135.49 21.37 15.24 136.28 18.46 15.05 134.80 17.83 15.09 133.74 19.89 14.52 134.84 19.92 13.19 135.60 2 0 22.27-999 ?-999 ?-999 ? O2 SO4 B 710 mSER~B 142 17.95 15.48 135.95 18.57 15.42 136.73 16.38 17.27 135.23 15.44 17.38 134.45 16.59 15.99 136.02 16.18 16.21 137.48 2 0 22.53-999 ?-999 ?-999 ? O2 SO4 B 710 mLEU~B 143 17.25 18.26 135.43 17.97 18.06 136.10 17.27 19.37 133.21 16.65 20.08 132.43 17.11 19.52 134.72 18.12 20.55 135.24 3 0 20.56-999 ?-999 ?-999 ? O2 SO4 B 710 mLEU~B 144 18.10 18.42 132.80 18.55 17.90 133.53 17.11 17.50 130.79 16.94 17.44 129.58 18.33 18.20 131.38 19.59 17.35 131.20 3 0 22.44-999 ?-999 ?-999 ? O2 SO4 B 710 mALA~B 145 16.25 16.98 131.66 16.50 17.10 132.62 13.81 17.22 131.33 12.70 16.83 130.96 15.04 16.30 131.22 14.83 15.03 132.04 2 0 25.54-999 ?-999 ?-999 ? O2 SO4 B 710 mALA.B 146 14.01 18.43 131.84 14.96 18.62 132.08 13.04 20.59 131.09 12.69 21.71 131.46 12.91 19.39 132.01 12.84 19.85 133.46 2 0 24.88-999 ?-999 ?-999 ? O2 SO4 B 710 mGLY.B 147 13.53 20.37 129.88 13.81 19.43 129.70 14.91 22.30 128.96 14.85 23.51 128.71 13.65 21.46 128.92-999.99-999.99-999.99 1 0 25.26-999 ?-999 ?-999 ? O2 SO4 B 710 mTYR.B 148 16.06 21.69 129.26 15.97 20.72 129.45 18.37 21.77 128.38 18.57 20.56 128.43 17.32 22.43 129.28 17.85 22.54 130.72 3 0 22.32-999 ?-999 ?-999 ? O2 SO4 B 710 mASP.B 149 19.03 22.58 127.55 18.75 23.54 127.60 21.27 21.70 127.47 21.93 20.69 127.22 20.06 22.07 126.65 20.48 23.13 125.63 2 0 22.80-999 ?-999 ?-999 ? O3 SO4 B 710 mGLY^B 150 21.58 22.55 128.45 20.96 23.34 128.54 22.50 22.73 130.74 21.66 23.59 131.05 22.73 22.33 129.30-999.99-999.99-999.99 1 0 19.52-999 ?-999 ?-999 ? O3 SO4 B 710 mVAL^B 151 23.28 22.11 131.62 23.91 21.44 131.22 24.60 22.55 133.60 25.48 21.71 133.40 23.20 22.38 133.04 22.50 21.22 133.80 3 0 16.58-999 ?-999 ?-999 ? O2 SO4 B 710 mLEU^B 152 24.81 23.66 134.31 24.02 24.26 134.40 26.10 23.50 136.36 25.25 23.95 137.13 26.11 23.92 134.90 26.45 25.41 134.78 3 0 13.22-999 ?-999 ?-999 ? O2 SO4 B 710 mARG^B 153 27.03 22.63 136.72 27.64 22.34 135.98 28.59 22.34 138.60 29.53 22.35 137.81 27.15 22.16 138.10 26.74 20.68 138.18 2 0 11.90-999 ?-999 ?-999 ? O2 SO4 B 710 mILE^B 154 28.75 22.49 139.91 27.89 22.47 140.43 30.22 21.84 141.78 29.23 21.43 142.38 30.07 22.68 140.51 30.30 24.13 140.94 3 0 9.69-999 ?-999 ?-999 ? O2 SO4 B 710 mGLY~B 155 31.46 21.60 142.17 32.18 21.96 141.58 31.42 19.37 143.43 31.44 18.66 142.41 31.71 20.86 143.39-999.99-999.99-999.99 1 0 10.60-999 ?-999 ?-999 ? O2 SO4 B 710 mASP~B 156 31.14 18.88 144.64 31.13 19.56 145.38 29.76 16.91 143.95 29.92 15.83 143.39 30.86 17.47 144.85 30.54 17.22 146.32 2 0 13.81-999 ?-999 ?-999 ? O2 SO4 B 710 mASP~B 157 28.66 17.64 143.80 28.63 18.50 144.31 28.14 17.01 141.51 27.92 15.99 140.85 27.60 17.16 142.93 26.42 18.12 142.90 2 0 14.56-999 ?-999 ?-999 ? O2 SO4 B 710 mALA~B 158 28.87 18.02 141.05 28.98 18.78 141.70 30.37 16.81 139.54 30.37 16.17 138.49 29.44 18.00 139.72 30.18 19.31 139.44 2 0 14.31-999 ?-999 ?-999 ? O2 SO4 B 710 mLEU~B 159 31.15 16.50 140.57 31.05 17.09 141.37 31.31 14.06 140.44 31.64 13.17 139.64 32.07 15.38 140.49 33.05 15.39 141.67 3 0 14.75-999 ?-999 ?-999 ? O4 SO4 B 702 mARG~B 160 30.29 13.93 141.29 30.11 14.72 141.87 28.75 12.47 140.02 28.77 11.36 139.47 29.51 12.69 141.32 28.52 12.71 142.48 2 0 15.60-999 ?-999 ?-999 ? O4 SO4 B 702 mGLU~B 161 28.09 13.51 139.52 28.16 14.35 140.06 28.23 13.13 137.09 27.83 12.44 136.15 27.33 13.40 138.29 26.51 14.66 138.06 2 0 17.38-999 ?-999 ?-999 ? O4 SO4 B 702 mTRP~B 162 29.44 13.66 137.12 29.64 14.23 137.92 30.68 11.91 136.05 30.62 11.24 135.01 30.37 13.40 136.04 31.68 14.18 136.25 3 0 14.72-999 ?-999 ?-999 ? O4 SO4 B 702 mTYR~B 163 31.01 11.38 137.22 31.01 12.02 137.99 30.12 9.14 137.01 30.24 7.99 136.60 31.34 9.97 137.34 31.83 9.63 138.74 3 0 12.35-999 ?-999 ?-999 ? O4 SO4 B 702 mGLY~B 164 28.95 9.72 137.22 28.98 10.65 137.57 27.53 8.83 135.43 27.21 7.75 134.95 27.72 9.00 136.92-999.99-999.99-999.99 1 0 15.62-999 ?-999 ?-999 ? O4 SO4 B 702 mVAL~B 165 27.73 9.91 134.68 28.00 10.72 135.19 28.69 9.06 132.59 28.45 8.26 131.70 27.58 9.88 133.24 27.59 11.30 132.67 3 0 16.48-999 ?-999 ?-999 ? O4 SO4 B 702 mVAL~B 166 29.91 9.29 133.05 29.96 9.99 133.77 31.28 7.40 133.49 30.48 7.18 134.39 31.06 8.57 132.54 32.30 9.48 132.53 3 0 13.18-999 ?-999 ?-999 ? O4 SO4 B 702 mGLY.B 167 32.34 6.63 133.29 32.93 6.87 132.52 31.45 4.49 134.16 30.57 4.57 133.31 32.57 5.52 134.20-999.99-999.99-999.99 1 0 10.96-999 ?-999 ?-999 ? O4 SO4 B 702 mPRO.B 168 31.44 3.52 135.09 30.66 2.90 134.96 33.82 3.12 135.68 34.05 2.81 134.51 32.40 3.32 136.17 31.86 2.09 136.88 3 0 11.05-999 ?-999 ?-999 ? O4 SO4 B 702 mLEU.B 169 34.77 3.31 136.59 34.42 3.55 137.50 36.57 1.71 136.61 35.93 1.07 137.45 36.18 3.16 136.30 36.98 4.14 137.16 3 0 7.52-999 ?-999 ?-999 ? O4 SO4 B 702 mTHR.B 170 37.59 1.20 135.92 38.01 1.83 135.28 39.55 -0.32 136.24 40.29 0.58 135.86 38.03 -0.18 136.12 37.54 -1.09 134.97 2 0 8.08-999 ?-999 ?-999 ? O4 SO4 B 702 mPRO.B 171 40.01 -1.46 136.78 39.29 -2.10 137.04 42.33 -1.55 135.76 43.52 -1.26 135.90 41.44 -1.76 136.98 41.43 -3.21 137.43 3 0 7.96-999 ?-999 ?-999 ? O4 SO4 B 702 mGLU.B 172 41.77 -1.70 134.56 40.80 -1.94 134.59 42.58 -0.06 132.91 43.62 0.43 132.44 42.54 -1.52 133.34 41.94 -2.37 132.20 2 0 8.56-999 ?-999 ?-999 ? O1 SO4 B 702 mARG.B 173 41.47 0.64 133.09 40.72 0.12 133.50 42.06 3.00 133.68 42.45 2.64 134.79 41.36 2.05 132.72 39.89 2.47 132.65 2 0 6.36-999 ?-999 ?-999 ? O4 SO4 B 702 mTHR~B 174 42.17 4.25 133.24 41.81 4.39 132.31 41.69 6.39 134.00 40.90 6.45 133.07 42.77 5.31 134.02 44.10 5.79 133.37 2 0 -3.45-999 ?-999 ?-999 ? O4 SO4 B 702s mMETB 175 41.64 7.23 135.04 42.32 7.08 135.75 40.88 9.27 133.93 39.94 9.80 133.34 40.64 8.28 135.07 40.67 9.01 136.41 2 0 -4.04-999 ?-999 ?-999 ? O4 SO4 B 702s mTHR~B 176 42.16 9.50 133.64 42.80 9.00 134.23 42.06 9.91 131.22 41.98 10.68 130.26 42.58 10.40 132.57 44.15 10.49 132.54 2 0 5.70-999 ?-999 ?-999 ? O3 SO4 B 702 mSER~B 177 41.67 8.64 131.16 41.74 8.16 132.04 39.67 7.88 129.79 39.20 7.30 128.82 41.18 8.01 129.94 41.77 6.60 129.80 2 0 7.94-999 ?-999 ?-999 ? O4 SO4 B 702 mLEU~B 178 38.92 8.40 130.75 39.42 8.86 131.49 36.85 9.12 129.56 37.30 10.23 129.27 37.47 8.29 130.68 36.85 8.67 132.02 3 0 9.02-999 ?-999 ?-999 ? O4 SO4 B 702 mPRO.B 179 35.83 8.57 128.89 35.57 7.66 129.21 34.37 10.45 128.36 34.00 10.44 129.53 35.16 9.27 127.80 34.25 8.20 127.21 3 0 12.84-999 ?-999 ?-999 ? O4 SO4 B 702 mHIS.B 180 34.11 11.45 127.54 34.44 11.35 126.60 31.87 12.54 127.79 31.15 13.49 128.07 33.38 12.61 128.01 33.94 13.89 127.38 3 0 14.99-999 ?-999 ?-999 ? O4 SO4 B 702 mTHR^B 181 31.39 11.40 127.30 32.07 10.69 127.13 29.39 9.93 127.57 30.09 8.92 127.61 29.96 11.25 127.05 29.63 11.35 125.54 2 0 17.48-999 ?-999 ?-999 ? O4 SO4 B 702 mGLY^B 182 28.12 9.95 127.96 27.68 10.85 127.88 25.95 8.98 128.41 25.47 10.06 128.76 27.46 8.77 128.46-999.99-999.99-999.99 1 0 18.18-999 ?-999 ?-999 ? O4 SO4 B 702 mARG.B 183 25.21 7.97 127.98 25.73 7.15 127.73 23.35 9.32 127.09 22.36 9.98 127.39 23.75 8.07 127.89 23.12 8.14 129.29 2 0 21.60-999 ?-999 ?-999 ? O4 SO4 B 702 mGLY.B 184 24.14 9.64 126.07 24.92 9.03 125.93 24.15 12.14 125.92 23.87 13.20 125.35 23.85 10.81 125.25-999.99-999.99-999.99 1 0 23.21-999 ?-999 ?-999 ? O4 SO4 B 702 mILE^B 185 24.72 12.10 127.12 24.89 11.18 127.46 26.53 13.60 127.77 27.35 12.79 128.18 25.05 13.31 127.85 24.66 13.19 129.34 3 0 21.64-999 ?-999 ?-999 ? O4 SO4 B 702 mTHR^B 186 26.88 14.76 127.23 26.12 15.32 126.90 28.61 16.02 128.34 27.81 16.86 128.75 28.28 15.15 127.14 28.57 15.95 125.86 2 0 20.16-999 ?-999 ?-999 ? O4 SO4 B 702 mVAL^B 187 29.79 15.80 128.90 30.33 15.08 128.46 31.43 17.42 129.64 32.54 16.92 129.46 30.24 16.56 130.04 30.67 15.62 131.18 3 0 18.13-999 ?-999 ?-999 ? O4 SO4 B 702 mTHR^B 188 31.20 18.71 129.48 30.25 19.00 129.64 32.90 20.22 130.36 32.22 20.90 131.15 32.27 19.62 129.11 31.76 20.73 128.21 2 0 18.95-999 ?-999 ?-999 ? O3 SO4 B 702 mASP^B 189 34.18 19.96 130.54 34.58 19.39 129.82 35.38 21.88 131.38 36.15 22.11 130.45 34.94 20.45 131.69 36.15 19.54 131.90 2 0 16.90-999 ?-999 ?-999 ? O3 SO4 B 702 mLEU~B 190 34.90 22.85 132.15 34.30 22.55 132.90 36.74 24.52 132.00 37.26 25.39 131.29 35.25 24.24 131.88 34.46 25.20 132.79 3 0 14.67-999 ?-999 ?-999 ? O4 SO4 B 710 mALA~B 191 37.43 23.81 132.89 36.89 23.14 133.40 39.59 23.53 131.81 40.57 24.14 131.37 38.87 24.02 133.07 39.38 23.27 134.29 2 0 14.87-999 ?-999 ?-999 ? O4 SO4 B 710 mGLN~B 192 39.09 22.44 131.24 38.31 22.05 131.71 39.47 22.92 128.90 40.39 23.22 128.15 39.67 21.89 130.02 38.98 20.57 129.65 2 0 16.60-999 ?-999 ?-999 ? O3 SO4 B 702 mGLU~B 193 38.26 23.47 128.82 37.60 23.13 129.50 38.93 25.62 127.96 39.47 26.11 126.97 37.95 24.48 127.82 36.52 25.00 128.01 2 0 18.71-999 ?-999 ?-999 ? O4 SO4 B 710 mTRP~B 194 39.18 26.05 129.20 38.68 25.57 129.92 41.52 26.80 128.97 42.30 27.68 128.62 40.11 27.14 129.44 40.13 27.50 130.91 3 0 17.19-999 ?-999 ?-999 ? O4 SO4 B 710 mPHE~B 195 41.86 25.51 128.96 41.16 24.88 129.29 43.22 25.17 126.98 44.18 25.66 126.39 43.18 25.12 128.51 43.55 23.72 128.98 3 0 19.45-999 ?-999 ?-999 ? O3 SO4 B 702 mASP~B 196 42.19 24.63 126.35 41.49 24.24 126.94 42.22 26.09 124.41 42.83 26.37 123.38 42.13 24.64 124.89 40.82 24.02 124.40 2 0 21.02-999 ?-999 ?-999 ? O3 SO4 B 702 mLEU~B 197 41.63 27.00 125.18 41.21 26.63 126.01 42.94 29.13 125.05 43.46 29.77 124.15 41.63 28.40 124.82 40.53 29.13 125.59 3 0 21.67-999 ?-999 ?-999 ? O4 SO4 B 710 mTHR~B 198 43.47 29.01 126.27 42.97 28.41 126.89 45.96 28.86 126.71 47.06 29.38 126.66 44.70 29.71 126.63 44.54 30.39 128.00 2 0 21.43-999 ?-999 ?-999 ? O4 SO4 B 710 mGLY~B 199 45.78 27.55 126.86 44.83 27.25 126.88 47.54 26.79 128.37 48.60 26.23 128.65 46.92 26.65 126.99-999.99-999.99-999.99 1 0 21.57-999 ?-999 ?-999 ? O3 SO4 B 702 mHIS.B 200 46.88 27.53 129.25 46.02 27.92 128.90 46.49 27.16 131.70 45.37 26.71 131.44 47.38 27.76 130.61 47.51 29.26 130.86 3 0 20.39-999 ?-999 ?-999 ? O4 SO4 B 710 mPRO.B 201 46.98 27.12 132.94 47.90 27.49 133.07 45.12 27.59 134.46 45.25 28.78 134.14 46.14 26.56 134.00 47.15 26.20 135.08 3 0 17.61-999 ?-999 ?-999 ? O4 SO4 B 710 mPHE^B 202 44.09 27.15 135.18 44.08 26.16 135.34 43.10 28.05 137.21 43.22 26.98 137.82 43.09 28.07 135.69 41.69 27.69 135.21 3 0 13.89-999 ?-999 ?-999 ? O4 SO4 B 710 mTHR^B 203 42.99 29.22 137.82 42.93 30.00 137.21 41.54 29.56 139.73 40.94 30.59 139.42 42.97 29.32 139.28 43.86 30.48 139.78 2 0 11.58-999 ?-999 ?-999 ? O4 SO4 B 710 mPHE^B 204 41.00 28.61 140.47 41.61 27.84 140.66 39.48 29.41 142.27 38.46 30.05 142.53 39.63 28.71 140.93 39.02 27.31 141.01 3 0 8.15-999 ?-999 ?-999 ? O4 SO4 B 710 mALA^B 205 40.51 29.32 143.11 41.29 28.79 142.78 41.80 30.34 145.01 42.86 29.84 144.60 40.45 29.95 144.43 39.72 29.04 145.40 2 0 7.80-999 ?-999 ?-999 ? O4 SO4 B 710 mVAL^B 206 41.74 31.23 145.99 40.82 31.54 146.23 42.65 31.92 148.14 41.54 31.64 148.62 42.94 31.72 146.65 43.40 33.06 146.05 3 0 10.38-999 ?-999 ?-999 ? O4 SO4 B 710 mTRP^B 207 43.65 32.41 148.86 44.49 32.56 148.35 43.69 34.19 150.39 44.80 34.69 150.20 43.49 32.69 150.28 44.54 31.91 151.09 3 0 12.26-999 ?-999 ?-999 ? O4 SO4 B 710 mALA^B 208 42.62 34.91 150.67 41.78 34.39 150.82 42.49 36.93 152.13 41.85 36.33 152.98 42.71 36.37 150.75 41.71 37.01 149.77 2 0 12.51-999 ?-999 ?-999 ? O1 SO4 B 710 mTYR^B 209 43.05 38.11 152.34 43.55 38.46 151.55 42.93 40.30 153.26 43.35 40.69 152.17 42.93 38.81 153.60 44.10 38.45 154.53 3 0 14.00-999 ?-999 ?-999 ? O1 SO4 B 717 mARG^B 210 42.43 41.12 154.18 42.08 40.68 155.00 43.87 42.99 154.03 44.61 42.51 154.87 42.42 42.56 153.95 41.61 43.26 155.04 2 0 13.93-999 ?-999 ?-999 ? O1 SO4 B 717 mLYS.B 211 44.28 43.89 153.14 43.58 44.21 152.50 46.06 44.97 154.49 47.15 44.72 155.00 45.66 44.35 153.15 45.88 45.36 152.03 2 0 16.55-999 ?-999 ?-999 ? O1 SO4 B 717 mASP.B 212 45.16 45.76 155.06 44.31 45.85 154.54 45.45 45.48 157.52 45.42 45.92 158.67 45.42 46.44 156.33 44.34 47.51 156.57 2 0 18.40-999 ?-999 ?-999 ? O2 SO4 B 717 mASN.B 213 45.54 44.18 157.25 45.60 43.94 156.28 46.19 41.87 157.96 45.56 40.82 158.03 45.54 43.21 158.34 44.10 43.00 158.81 2 0 19.18-999 ?-999 ?-999 ? O1 SO4 B 717 mPRO.B 214 47.47 41.90 157.57 47.88 42.81 157.57 48.12 39.57 158.21 47.99 39.83 159.41 48.21 40.69 157.18 49.64 41.19 157.02 3 0 19.12-999 ?-999 ?-999 ? O1 SO4 A 701 mPRO.B 215 48.18 38.32 157.76 48.28 38.23 156.77 49.38 36.93 159.46 50.49 37.11 158.94 48.09 37.17 158.67 47.76 36.02 157.74 3 0 16.84-999 ?-999 ?-999 ? O1 SO4 A 701 mPRO~B 216 49.25 36.49 160.72 48.31 36.38 161.03 51.29 35.13 160.90 50.77 34.15 160.36 50.43 36.23 161.54 49.83 35.79 162.87 3 0 16.56-999 ?-999 ?-999 ? O1 SO4 A 701 mALA~B 217 52.60 35.29 160.97 52.89 36.13 161.43 53.25 32.90 160.91 53.38 31.93 160.17 53.52 34.32 160.40 54.96 34.72 160.72 2 0 13.55-999 ?-999 ?-999 ? O1 SO4 A 701 mALA~B 218 52.87 32.79 162.18 52.78 33.65 162.67 51.50 30.70 162.05 51.55 29.47 161.96 52.61 31.48 162.77 52.26 31.63 164.25 2 0 13.70-999 ?-999 ?-999 ? O1 SO4 A 701 mLEU~B 219 50.51 31.43 161.55 50.59 32.41 161.70 49.86 30.30 159.49 49.46 29.22 159.06 49.40 30.80 160.84 48.23 31.77 160.65 3 0 13.23-999 ?-999 ?-999 ? O1 SO4 A 701 mLEU~B 220 50.69 31.08 158.81 50.95 31.94 159.27 52.04 29.44 157.60 51.98 28.57 156.73 51.18 30.69 157.51 52.00 31.81 156.86 3 0 10.10-999 ?-999 ?-999 ? O1 SO4 A 701 mGLN~B 221 52.83 29.34 158.67 52.79 30.09 159.32 52.83 26.94 159.12 53.10 25.85 158.63 53.68 28.17 158.81 54.72 28.38 159.91 2 0 8.52-999 ?-999 ?-999 ? O1 SO4 A 701 mALA~B 222 51.80 27.14 159.93 51.69 28.08 160.25 50.18 25.53 159.05 49.93 24.33 158.93 50.91 26.06 160.29 49.91 26.53 161.32 2 0 10.36-999 ?-999 ?-999 ? O1 SO4 A 701 mMETB 223 49.84 26.43 158.14 50.10 27.37 158.36 50.06 25.29 155.97 49.64 24.33 155.31 49.15 26.05 156.91 48.59 27.28 156.21 2 0 9.16-999 ?-999 ?-999 ? O1 SO4 A 701 mARG~B 224 51.32 25.71 155.91 51.53 26.50 156.49 52.61 23.65 155.55 52.83 22.74 154.76 52.29 25.06 155.05 53.55 25.91 154.97 2 0 5.41-999 ?-999 ?-999 ? O1 SO4 A 701 mGLU~B 225 52.61 23.48 156.87 52.40 24.30 157.40 51.73 21.23 157.23 51.90 20.02 157.05 52.90 22.17 157.47 53.15 22.32 158.97 2 0 7.11-999 ?-999 ?-999 ? O1 SO4 A 701 mALA~B 226 50.53 21.81 157.22 50.55 22.79 157.38 49.24 20.57 155.53 48.82 19.44 155.25 49.32 21.04 156.99 48.10 21.89 157.35 2 0 9.35-999 ?-999 ?-999 ? O2 SO4 A 701 mARG~B 227 49.67 21.42 154.60 50.00 22.30 154.95 50.63 19.92 152.90 50.35 19.04 152.09 49.63 21.04 153.19 49.91 22.26 152.29 2 0 6.80-999 ?-999 ?-999 ? O2 SO4 A 701 mARG~B 228 51.79 19.95 153.56 51.90 20.73 154.19 52.21 17.58 153.81 52.39 16.55 153.15 52.79 18.91 153.35 54.08 19.21 154.12 2 0 -5.72-999 ?-999 ?-999 ? O2 SO4 A 701s mARG~B 229 51.51 17.60 154.94 51.44 18.49 155.38 49.84 15.85 154.49 49.85 14.68 154.14 50.89 16.39 155.46 50.27 16.64 156.84 2 0 9.43-999 ?-999 ?-999 ? O4 SO4 A 701 mGLY~B 230 48.93 16.73 154.06 49.02 17.66 154.42 48.47 15.77 151.82 48.08 14.71 151.34 47.90 16.32 153.12-999.99-999.99-999.99 1 0 10.41-999 ?-999 ?-999 ? O2 SO4 A 701 mILE~B 231 49.42 16.50 151.23 49.65 17.33 151.72 50.81 14.79 150.20 50.89 13.94 149.31 50.04 16.08 149.99 50.98 17.18 149.46 3 0 8.67-999 ?-999 ?-999 ? O2 SO4 A 701 mGLY~B 232 51.38 14.66 151.40 51.22 15.42 152.03 51.33 12.24 151.98 51.85 11.12 151.94 52.16 13.48 151.73-999.99-999.99-999.99 1 0 10.00-999 ?-999 ?-999 ? O4 SO4 A 701 mHIS~B 233 50.04 12.42 152.23 49.73 13.37 152.22 47.84 11.41 151.75 46.78 11.47 152.36 49.17 11.28 152.49 48.92 11.16 153.99 3 0 13.36-999 ?-999 ?-999 ? O2 SO4 A 701 mLEU~B 234 47.93 11.43 150.43 48.86 11.34 150.07 45.76 10.40 149.73 44.54 10.61 149.72 46.75 11.56 149.59 47.19 11.72 148.13 3 0 11.69-999 ?-999 ?-999 ? O2 SO4 B 702 mALA~B 235 46.28 9.18 149.86 47.28 9.15 149.85 44.54 8.15 151.23 43.35 7.85 151.20 45.42 8.00 150.00 46.28 6.75 150.13 2 0 10.87-999 ?-999 ?-999 ? O2 SO4 B 702 mGLU~B 236 45.14 8.65 152.30 46.10 8.87 152.16 43.42 9.97 153.48 42.30 9.84 153.97 44.44 8.84 153.56 45.47 9.09 154.66 2 0 14.47-999 ?-999 ?-999 ? O2 SO4 B 702 mVAL~B 237 43.79 11.08 152.85 44.73 11.07 152.49 41.72 11.78 151.80 40.57 12.19 151.99 42.86 12.20 152.72 43.54 13.45 152.09 3 0 14.65-999 ?-999 ?-999 ? O2 SO4 B 702 mSER~B 238 42.05 10.96 150.80 43.01 10.70 150.79 40.04 9.52 150.37 38.85 9.68 150.13 41.07 10.50 149.83 41.79 9.88 148.63 2 0 11.75-999 ?-999 ?-999 ? O2 SO4 B 702 mGLN~B 239 40.49 8.49 151.08 41.48 8.46 151.20 38.51 8.23 152.46 37.31 8.07 152.26 39.56 7.51 151.63 40.30 6.50 152.49 2 0 13.32-999 ?-999 ?-999 ? O2 SO4 B 702 mARG~B 240 38.98 9.05 153.40 39.98 9.09 153.43 36.96 10.53 153.58 35.81 10.40 153.99 38.12 9.82 154.29 38.99 10.82 155.07 2 0 16.61-999 ?-999 ?-999 ? O2 SO4 B 702 mHIS~B 241 37.25 11.26 152.50 38.21 11.25 152.25 35.47 11.19 150.67 34.37 11.57 150.26 36.21 11.99 151.76 36.81 13.24 151.12 3 0 15.90-999 ?-999 ?-999 ? O2 SO4 B 702 mALA~B 242 36.06 10.10 150.21 36.95 9.90 150.63 34.15 8.63 149.65 33.13 8.68 148.98 35.45 9.28 149.17 36.43 8.21 148.70 2 0 13.64-999 ?-999 ?-999 ? O2 SO4 B 702 mGLU~B 243 34.22 8.00 150.81 35.12 8.03 151.24 31.92 8.32 151.61 30.76 8.05 151.30 33.06 7.33 151.40 33.47 6.71 152.74 2 0 16.64-999 ?-999 ?-999 ? O2 SO4 B 702 mLYS~B 244 32.27 9.48 152.14 33.24 9.57 152.34 30.70 11.04 151.09 29.65 11.68 151.09 31.29 10.52 152.40 31.98 11.65 153.18 2 0 18.98-999 ?-999 ?-999 ? O2 SO4 B 702 mLEU~B 245 31.36 10.75 149.97 32.19 10.21 150.10 30.29 10.12 147.77 29.75 10.42 146.71 30.89 11.20 148.66 32.02 11.89 147.88 3 0 17.11-999 ?-999 ?-999 ? O2 SO4 B 702 mGLY~B 246 30.39 8.86 148.18 30.84 8.73 149.07 30.73 7.51 146.16 30.27 7.02 145.13 29.86 7.78 147.37-999.99-999.99-999.99 1 0 16.63-999 ?-999 ?-999 ? O4 SO4 B 702 mLEU.B 247 32.02 7.84 146.26 32.29 8.21 147.15 34.10 6.73 145.47 34.55 6.63 146.62 32.92 7.64 145.15 33.47 8.99 144.68 3 0 12.85-999 ?-999 ?-999 ? O4 SO4 B 702 mPRO~B 248 34.62 6.04 144.45 34.18 6.16 143.55 36.96 6.00 145.17 37.15 7.13 144.70 35.76 5.16 144.72 35.98 4.43 143.38 3 0 10.34-999 ?-999 ?-999 ? O2 SO4 B 702 mGLU~B 249 37.75 5.45 146.09 37.47 4.54 146.37 39.80 6.70 145.49 40.24 7.85 145.54 38.91 6.16 146.62 39.73 5.21 147.51 2 0 9.20-999 ?-999 ?-999 ? O2 SO4 B 702 mARG~B 250 40.04 5.87 144.49 39.60 4.98 144.56 40.39 7.47 142.60 41.20 8.25 142.09 40.90 6.26 143.37 41.11 5.07 142.43 2 0 -5.43-999 ?-999 ?-999 ? O2 SO4 B 702s mVAL~B 251 39.08 7.64 142.51 38.52 6.94 142.94 38.92 10.08 142.54 39.38 11.05 141.94 38.54 8.81 141.80 37.00 8.78 141.70 3 0 6.78-999 ?-999 ?-999 ? O2 SO4 B 702 mVAL~B 252 38.73 10.07 143.85 38.34 9.22 144.21 40.56 11.42 144.74 41.04 12.55 144.75 39.06 11.22 144.68 38.53 11.04 146.13 3 0 8.92-999 ?-999 ?-999 ? O2 SO4 B 702 mGLN~B 253 41.31 10.32 144.78 40.82 9.45 144.76 43.30 11.17 143.64 44.11 12.09 143.76 42.75 10.46 144.86 43.44 9.10 145.01 2 0 7.00-999 ?-999 ?-999 ? O2 SO4 B 702 mHIS~B 254 42.88 10.75 142.45 42.23 9.99 142.44 42.85 12.86 141.25 43.55 13.79 140.85 43.38 11.43 141.27 42.99 10.72 139.98 3 0 5.33-999 ?-999 ?-999 ? O2 SO4 B 702 mTYR~B 255 41.61 13.02 141.70 41.16 12.18 141.99 41.86 15.32 142.53 42.10 16.45 142.08 40.99 14.33 141.75 39.61 14.23 142.40 3 0 8.79-999 ?-999 ?-999 ? O3 SO4 B 702 mLEU~B 256 42.33 14.91 143.70 42.08 13.97 143.95 44.56 15.93 143.98 45.14 17.02 144.02 43.16 15.78 144.54 43.22 15.23 145.97 3 0 10.66-999 ?-999 ?-999 ? O2 SO4 B 702 mTRP~B 257 45.12 14.85 143.46 44.55 14.03 143.50 46.52 15.89 141.74 47.55 16.51 141.49 46.46 14.88 142.89 46.84 13.49 142.38 3 0 9.27-999 ?-999 ?-999 ? O2 SO4 B 702 mASN~B 258 45.39 16.03 141.07 44.63 15.49 141.42 45.37 18.39 140.25 45.68 19.19 139.38 45.28 16.90 139.93 43.96 16.58 139.22 2 0 9.55-999 ?-999 ?-999 ? O3 SO4 B 702 mPHE.B 259 45.13 18.76 141.50 44.92 18.02 142.13 46.59 20.78 142.06 47.54 20.08 142.41 45.20 20.18 141.88 44.37 20.42 143.14 3 0 13.27-999 ?-999 ?-999 ? O3 SO4 B 702 mARG.B 260 46.69 22.08 141.81 45.83 22.49 141.51 47.67 23.81 143.12 46.82 24.70 143.04 47.93 22.85 141.95 48.22 23.62 140.66 2 0 11.14-999 ?-999 ?-999 ? O2 SO4 A 701 mTYR.B 261 48.42 23.61 144.21 49.12 22.91 144.11 49.17 25.50 145.80 48.95 26.20 146.79 48.21 24.38 145.43 48.13 23.41 146.61 3 0 8.79-999 ?-999 ?-999 ? O2 SO4 A 701 mHIS.B 262 50.23 25.70 145.02 50.28 25.12 144.20 51.19 28.07 144.65 52.13 28.85 144.79 51.21 26.72 145.37 52.61 26.11 145.26 3 0 -7.47-999 ?-999 ?-999 ? O2 SO4 A 701s mLEU.B 263 50.12 28.33 143.91 49.44 27.61 143.89 51.33 30.03 142.56 51.87 31.08 142.89 50.00 29.59 143.18 49.48 30.69 144.12 3 0 11.14-999 ?-999 ?-999 ? O2 SO4 A 701 mGLU~B 264 51.84 29.21 141.65 51.30 28.39 141.47 52.85 30.40 139.78 51.71 30.67 139.42 53.10 29.50 140.99 53.77 28.19 140.56 2 0 11.49-999 ?-999 ?-999 ? O3 SO4 A 701 mALA~B 265 53.94 30.85 139.15 54.80 30.53 139.54 52.83 31.30 136.94 52.13 32.13 136.38 53.85 31.74 137.99 55.23 31.90 137.35 2 0 14.78-999 ?-999 ?-999 ? O3 SO4 A 701 mPRO~B 266 52.74 30.00 136.65 53.35 29.38 137.15 50.33 29.80 136.15 49.41 30.10 135.39 51.76 29.61 135.64 52.09 28.14 135.37 3 0 16.43-999 ?-999 ?-999 ? O3 SO4 A 701 mASP~B 267 50.13 29.63 137.46 50.95 29.39 137.98 48.39 31.25 138.06 47.23 31.58 137.77 48.81 29.78 138.02 48.74 29.17 139.43 2 0 15.48-999 ?-999 ?-999 ? O2 SO4 A 701 mARG~B 268 49.30 32.15 138.41 50.21 31.81 138.64 48.82 34.12 137.02 48.24 35.18 136.80 48.90 33.55 138.44 49.80 34.39 139.36 2 0 17.17-999 ?-999 ?-999 ? O2 SO4 A 701 mLEU~B 269 49.39 33.40 136.07 49.85 32.56 136.38 47.87 33.59 134.24 47.24 34.46 133.64 49.32 33.81 134.68 50.25 32.98 133.80 3 0 19.27-999 ?-999 ?-999 ? O4 SO4 B 710 mGLY~B 270 47.36 32.40 134.55 47.97 31.77 135.02 45.05 33.03 134.95 44.10 33.57 134.38 45.98 32.09 134.21-999.99-999.99-999.99 1 0 16.64-999 ?-999 ?-999 ? O4 SO4 B 710 mLEU~B 271 45.33 33.25 136.23 46.13 32.76 136.57 44.42 35.53 136.43 43.34 36.10 136.35 44.51 34.13 137.05 45.08 34.24 138.46 3 0 14.04-999 ?-999 ?-999 ? O4 SO4 B 710 mARG~B 272 45.56 36.07 135.99 46.37 35.50 136.12 44.76 37.40 134.09 43.93 38.28 133.90 45.59 37.39 135.37 47.02 37.82 135.02 2 0 16.68-999 ?-999 ?-999 ? O4 SO4 B 710 mGLU~B 273 45.00 36.42 133.22 45.70 35.77 133.51 42.77 36.31 132.20 42.01 37.01 131.54 44.27 36.33 131.96 44.68 35.09 131.18 2 0 17.54-999 ?-999 ?-999 ? O4 SO4 B 710 mPHE~B 274 42.33 35.49 133.15 43.04 34.96 133.61 40.46 36.77 133.94 39.46 37.30 133.46 40.92 35.40 133.46 40.67 34.35 134.55 3 0 14.12-999 ?-999 ?-999 ? O3 SO4 B 710 mALA~B 275 41.20 37.32 134.89 41.97 36.76 135.18 40.58 39.66 134.37 39.53 40.33 134.41 40.89 38.63 135.46 42.06 39.12 136.32 2 0 13.77-999 ?-999 ?-999 ? O3 SO4 B 710 mASP~B 276 41.48 39.78 133.40 42.26 39.17 133.49 40.07 40.49 131.46 39.45 41.44 130.97 41.31 40.74 132.31 42.54 40.73 131.40 2 0 16.11-999 ?-999 ?-999 ? O3 SO4 B 717 mLEU~B 277 39.73 39.22 131.29 40.32 38.56 131.75 37.24 38.96 131.21 36.25 39.38 130.62 38.58 38.84 130.49 38.74 37.41 129.99 3 0 15.98-999 ?-999 ?-999 ? O3 SO4 B 710 mALA~B 278 37.22 38.60 132.49 38.10 38.31 132.87 35.72 39.90 134.04 34.57 40.28 134.21 35.98 38.62 133.26 35.93 37.42 134.19 2 0 12.45-999 ?-999 ?-999 ? O3 SO4 B 717 mVAL~B 279 36.77 40.54 134.54 37.66 40.14 134.33 37.41 42.91 134.81 38.32 43.38 135.48 36.57 41.76 135.32 36.90 41.51 136.81 3 0 10.75-999 ?-999 ?-999 ? O3 SO4 B 717 mPRO.B 280 37.10 43.39 133.59 36.33 42.92 133.15 37.99 45.67 133.94 37.04 46.05 134.62 37.83 44.50 132.98 36.97 44.86 131.77 3 0 13.77-999 ?-999 ?-999 ? O3 SO4 B 717 mGLY.B 281 39.20 46.22 134.01 39.90 45.80 133.43 39.59 46.99 136.36 39.51 47.86 137.23 39.46 47.34 134.89-999.99-999.99-999.99 1 0 13.06-999 ?-999 ?-999 ? O4 SO4 C 711 mHIS.B 282 39.77 45.70 136.64 39.80 45.10 135.84 41.17 45.85 138.62 42.10 46.18 137.91 39.92 45.23 138.01 40.07 43.71 138.05 3 0 12.02-999 ?-999 ?-999 ? O4 SO4 C 711 mALA.B 283 41.17 45.99 139.94 40.33 45.69 140.39 43.48 45.59 140.44 43.26 44.44 140.05 42.32 46.56 140.65 42.01 46.69 142.14 2 0 12.64-999 ?-999 ?-999 ? O4 SO4 C 711 mGLU.B 284 44.70 46.03 140.69 44.77 46.98 141.00 45.81 44.01 141.55 45.54 44.24 142.73 45.83 45.13 140.51 47.15 45.88 140.61 2 0 15.97-999 ?-999 ?-999 ? O1 SO4 B 717 mLEU.B 285 46.11 42.80 141.09 46.31 42.76 140.11 47.48 41.66 142.74 48.55 41.55 142.13 46.14 41.64 141.98 46.01 40.36 141.15 3 0 15.14-999 ?-999 ?-999 ? O1 SO4 B 717 mTHR.B 286 47.41 41.81 144.05 46.48 41.89 144.42 48.65 40.65 145.83 47.61 40.18 146.29 48.61 41.84 144.87 48.71 43.16 145.68 2 0 17.19-999 ?-999 ?-999 ? O1 SO4 B 717 mPHE.B 287 49.86 40.19 146.12 50.61 40.69 145.68 51.02 39.39 148.14 51.72 40.42 148.02 50.08 39.04 146.99 50.66 37.89 146.17 3 0 16.73-999 ?-999 ?-999 ? O1 SO4 A 701 mPRO.C 16 17.83 45.19 167.91 17.72 44.27 168.29 18.20 46.50 165.84 19.02 45.71 165.36 17.98 46.56 167.35 19.19 47.19 168.03 3 0 24.83-999 ?-999 ?-999 ? O4 SO4 B 717 mTYR^C 17 17.47 47.32 165.09 16.84 47.91 165.60 18.66 48.39 163.22 18.53 49.57 163.55 17.62 47.34 163.63 16.30 47.65 162.96 3 0 21.86-999 ?-999 ?-999 ? O1 SO4 C 711 mARG^C 18 19.67 47.94 162.48 19.63 46.96 162.27 20.68 49.09 160.53 20.27 48.23 159.74 20.75 48.81 162.03 22.10 48.18 162.38 2 0 18.89-999 ?-999 ?-999 ? O1 SO4 C 711 mALA^C 19 21.08 50.29 160.14 21.38 50.89 160.88 22.41 51.26 158.35 23.03 51.98 159.14 21.07 50.67 158.74 19.95 51.68 158.47 2 0 15.73-999 ?-999 ?-999 ? O1 SO4 C 711 mGLY^C 20 22.85 50.95 157.13 22.26 50.34 156.61 23.83 52.42 155.50 23.68 51.99 154.35 24.11 51.47 156.64-999.99-999.99-999.99 1 0 12.64-999 ?-999 ?-999 ? O1 SO4 C 711 mTRP.C 21 23.73 53.70 155.81 23.86 53.89 156.78 24.73 55.32 154.25 25.70 55.54 154.97 23.44 54.73 154.82 22.66 55.89 155.44 3 0 12.02-999 ?-999 ?-999 ? O1 SO4 C 711 mILE.C 22 24.75 55.58 152.95 23.93 55.28 152.45 25.24 57.51 151.75 24.49 57.45 150.76 25.89 56.25 152.32 26.53 55.42 151.20 3 0 9.94-999 ?-999 ?-999 ? O1 SO4 C 711 mHIS.C 23 25.50 58.63 152.39 26.15 58.54 153.15 25.28 60.53 150.68 25.79 61.65 150.64 24.88 59.88 152.00 25.01 60.87 153.16 3 0 12.53-999 ?-999 ?-999 ? O1 SO4 C 711 mPHE~C 24 25.03 59.81 149.59 24.63 58.92 149.77 24.40 61.53 148.04 23.28 61.55 148.55 25.31 60.32 148.25 24.96 59.27 147.20 3 0 11.09-999 ?-999 ?-999 ? O1 SO4 C 711 mTHR~C 25 24.87 62.52 147.30 25.79 62.39 146.94 22.64 63.36 146.55 21.65 63.92 147.04 24.04 63.70 147.07 24.69 64.67 146.06 2 0 14.32-999 ?-999 ?-999 ? O1 SO4 C 711 mASN~C 26 22.54 62.46 145.57 23.41 62.05 145.29 20.24 61.41 145.92 19.14 61.06 145.50 21.24 62.11 144.99 21.41 61.28 143.70 2 0 13.84-999 ?-999 ?-999 ? O1 SO4 C 711 mVAL~C 27 20.61 61.22 147.18 21.53 61.55 147.40 19.31 61.58 149.23 18.50 61.28 150.11 19.71 60.59 148.13 20.37 59.33 148.73 3 0 13.89-999 ?-999 ?-999 ? O1 SO4 C 711 mALA~C 28 19.86 62.79 149.16 20.47 62.92 148.38 18.08 64.06 150.36 17.64 64.25 151.49 19.57 63.81 150.15 20.27 65.12 149.76 2 0 15.48-999 ?-999 ?-999 ? O4 SO4 D 704 mPRO~C 29 17.29 64.08 149.28 17.73 63.92 148.39 15.20 63.27 150.36 14.16 63.53 150.96 15.86 64.32 149.47 15.32 64.30 148.04 3 0 12.07-999 ?-999 ?-999 ? O4 SO4 D 704 mILE~C 30 15.81 62.10 150.45 16.66 62.04 149.93 15.88 60.92 152.66 15.14 60.90 153.65 15.28 61.02 151.26 15.49 59.67 150.54 3 0 10.94-999 ?-999 ?-999 ? O2 SO4 D 704 mLEU~C 31 17.21 60.89 152.74 17.68 60.97 151.86 18.17 62.01 154.84 18.29 61.93 156.06 17.89 60.75 154.03 19.22 60.02 153.83 3 0 14.00-999 ?-999 ?-999 ? O2 SO4 D 704 mASP~C 32 18.27 63.17 154.20 18.13 63.12 153.21 17.74 64.58 156.19 18.29 64.79 157.27 18.58 64.38 154.94 18.48 65.62 154.05 2 0 15.87-999 ?-999 ?-999 ? O2 SO4 D 704 mSER.C 33 16.41 64.51 156.07 16.08 64.29 155.15 14.98 63.47 157.89 14.05 63.56 158.67 15.55 64.73 157.23 14.39 65.65 156.84 2 0 14.47-999 ?-999 ?-999 ? O2 SO4 D 704 mLEU.C 34 15.55 62.32 157.59 16.31 62.38 156.94 15.23 61.05 159.69 16.31 61.30 160.22 15.07 61.07 158.18 15.81 59.87 157.58 3 0 13.53-999 ?-999 ?-999 ? O2 SO4 D 704 mGLU.C 35 14.14 60.75 160.38 13.33 60.60 159.82 14.02 59.17 162.14 12.97 58.57 161.91 14.15 60.65 161.84 12.96 61.40 162.44 2 0 15.41-999 ?-999 ?-999 ? O2 SO4 D 704 mLEU.C 36 15.09 58.57 162.65 15.89 59.16 162.79 14.07 56.80 164.05 13.99 57.48 165.07 15.06 57.15 162.95 16.46 56.66 163.34 3 0 16.78-999 ?-999 ?-999 ? O2 SO4 D 704 mPRO.C 37 13.27 55.75 163.83 13.39 55.29 162.95 13.12 54.82 166.04 14.33 54.59 165.93 12.31 55.35 164.86 11.52 54.22 164.18 3 0 17.16-999 ?-999 ?-999 ? O2 SO4 D 704 mPRO.C 38 12.48 54.65 167.21 11.51 54.88 167.25 13.65 52.67 168.02 12.86 51.95 167.40 13.31 54.13 168.31 12.40 54.30 169.52 3 0 20.87-999 ?-999 ?-999 ? O2 SO4 D 704 mGLY.C 39 14.82 52.24 168.45 15.39 52.91 168.92 15.76 50.62 166.82 15.68 49.51 166.29 15.21 50.86 168.21-999.99-999.99-999.99 1 0 22.55-999 ?-999 ?-999 ? O2 SO4 D 704 mVAL^C 40 16.31 51.66 166.22 16.27 52.51 166.75 18.05 52.59 164.81 17.83 53.79 164.97 16.92 51.56 164.90 15.89 51.76 163.74 3 0 20.65-999 ?-999 ?-999 ? O2 SO4 D 704 mTHR^C 41 19.26 52.09 164.60 19.28 51.09 164.50 20.97 52.97 163.09 20.52 52.21 162.24 20.45 52.92 164.52 21.56 52.36 165.43 2 0 21.41-999 ?-999 ?-999 ? O1 SO4 C 711 mALA^C 42 21.91 53.87 162.83 22.20 54.43 163.62 23.93 54.41 161.46 24.39 55.23 162.24 22.46 54.01 161.49 21.64 55.01 160.69 2 0 18.09-999 ?-999 ?-999 ? O1 SO4 C 711 mILE^C 43 24.67 53.81 160.53 24.17 53.15 159.97 26.32 54.39 158.88 25.39 54.36 158.08 26.08 54.10 160.36 26.97 52.90 160.78 3 0 16.19-999 ?-999 ?-999 ? O1 SO4 C 711 mTHR.C 44 27.57 54.69 158.53 28.22 54.69 159.29 29.32 54.47 156.88 29.99 53.96 157.77 27.91 54.97 157.15 27.82 56.48 156.85 2 0 13.23-999 ?-999 ?-999 ? O1 SO4 C 711 mGLY.C 45 29.76 54.60 155.63 29.12 55.02 155.00 31.23 54.12 153.77 30.50 54.82 153.06 31.10 54.16 155.28-999.99-999.99-999.99 1 0 11.52-999 ?-999 ?-999 ? O1 SO4 C 711 mVAL~C 46 32.16 53.32 153.28 32.70 52.82 153.96 31.46 52.04 151.38 31.17 51.13 152.16 32.34 53.19 151.84 33.81 52.90 151.48 3 0 8.61-999 ?-999 ?-999 ? O1 SO4 C 711 mPRO~C 47 31.02 52.07 150.12 31.34 52.87 149.61 30.60 49.61 149.81 29.79 48.78 150.23 30.16 51.04 149.52 30.21 51.37 148.03 3 0 5.12-999 ?-999 ?-999 ? O1 SO4 C 711 mTHR~C 48 31.87 49.31 149.57 32.42 50.07 149.24 32.09 47.55 151.24 31.58 46.46 151.51 32.39 47.97 149.81 33.92 47.90 149.56 2 0 6.11-999 ?-999 ?-999 ? O4 SO4 C 711 mGLN~C 49 32.41 48.45 152.17 32.80 49.29 151.80 30.73 47.95 153.93 30.41 47.00 154.64 32.20 48.21 153.59 32.72 49.42 154.38 2 0 9.63-999 ?-999 ?-999 ? O4 SO4 C 711 mMETC 50 29.84 48.79 153.42 30.22 49.52 152.85 27.78 47.43 153.05 26.97 46.73 153.67 28.42 48.64 153.71 27.66 49.90 153.31 2 0 9.05-999 ?-999 ?-999 ? O1 SO4 C 711 mASN~C 51 28.13 47.19 151.79 28.77 47.84 151.39 27.96 44.76 151.83 27.13 43.85 152.00 27.58 46.03 151.08 28.10 45.96 149.65 2 0 7.11-999 ?-999 ?-999 ? O2 SO4 B 717 mALA~C 52 29.21 44.69 152.28 29.77 45.49 152.08 28.91 43.38 154.31 28.35 42.31 154.60 29.69 43.52 153.01 31.17 43.67 153.32 2 0 7.31-999 ?-999 ?-999 ? O2 SO4 B 717 mALA~C 53 28.86 44.46 155.08 29.35 45.25 154.71 26.71 43.95 156.16 26.21 43.19 156.98 28.14 44.46 156.34 28.13 45.86 156.93 2 0 10.99-999 ?-999 ?-999 ? O2 SO4 B 717 mLEU~C 54 26.06 44.38 155.08 26.58 44.99 154.49 24.58 42.46 154.59 23.75 41.79 155.20 24.69 43.96 154.81 24.14 44.69 153.58 3 0 10.43-999 ?-999 ?-999 ? O4 SO4 B 717 mLEU~C 55 25.42 41.92 153.71 26.04 42.57 153.28 25.88 39.68 154.63 25.44 38.54 154.84 25.40 40.49 153.43 26.26 40.19 152.21 3 0 8.36-999 ?-999 ?-999 ? O4 SO4 B 717 mSER~C 56 26.78 40.27 155.41 27.04 41.19 155.12 26.30 39.47 157.70 26.15 38.40 158.29 27.33 39.59 156.58 28.55 40.35 157.10 2 0 10.78-999 ?-999 ?-999 ? O4 SO4 B 717 mGLY~C 57 25.60 40.57 157.98 25.82 41.37 157.43 24.84 41.66 160.04 24.11 41.78 161.03 24.60 40.56 159.03-999.99-999.99-999.99 1 0 13.81-999 ?-999 ?-999 ? O4 SO4 B 717 mGLU.C 58 25.86 42.47 159.78 26.35 42.25 158.94 25.27 44.77 160.46 25.07 45.58 161.37 26.22 43.59 160.66 27.66 44.04 160.37 2 0 15.22-999 ?-999 ?-999 ? O4 SO4 B 717 mVAL.C 59 24.71 44.87 159.26 24.99 44.15 158.63 22.56 45.17 158.37 22.71 44.11 157.76 23.77 45.92 158.91 24.38 46.86 157.85 3 0 14.95-999 ?-999 ?-999 ? O4 SO4 B 717 mASP.C 60 21.36 45.71 158.58 21.38 46.60 159.05 19.48 45.63 156.91 18.69 44.97 156.23 20.14 45.05 158.14 19.14 45.05 159.30 2 0 15.78-999 ?-999 ?-999 ? O4 SO4 B 717 mILE^C 61 19.81 46.88 156.61 20.45 47.31 157.25 20.25 48.61 154.99 20.91 49.25 155.81 19.26 47.55 155.45 17.92 48.24 155.78 3 0 14.25-999 ?-999 ?-999 ? O1 SO4 C 711 mALA^C 62 20.37 48.78 153.67 19.79 48.19 153.11 20.97 50.16 151.73 20.38 49.38 150.98 21.31 49.77 153.15 22.72 49.23 153.23 2 0 10.93-999 ?-999 ?-999 ? O1 SO4 C 711 mASN^C 63 21.33 51.39 151.36 21.78 51.92 152.08 22.25 51.40 149.16 23.33 51.98 149.21 21.08 51.87 150.01 20.96 53.40 149.99 2 0 9.09-999 ?-999 ?-999 ? O1 SO4 C 711 mVAL^C 64 22.01 50.34 148.39 21.07 49.99 148.44 22.76 49.94 146.05 21.62 50.19 145.64 23.04 49.76 147.54 23.20 48.26 147.83 3 0 5.99-999 ?-999 ?-999 ? O1 SO4 C 711 mSER^C 65 23.82 49.79 145.24 24.67 49.58 145.72 22.89 48.80 143.21 22.71 47.76 143.85 23.71 49.94 143.80 25.11 49.93 143.16 2 0 -4.75-999 ?-999 ?-999 ? O1 SO4 C 711s mALA~C 66 22.40 49.00 142.00 22.62 49.89 141.60 22.38 46.72 141.04 21.83 45.62 141.06 21.59 47.99 141.34 21.00 48.56 140.07 2 0 7.35-999 ?-999 ?-999 ? O2 SO4 C 711 mVAL~C 67 23.67 46.86 140.75 24.01 47.80 140.76 24.65 44.88 141.72 24.56 43.65 141.71 24.50 45.69 140.45 25.92 46.07 139.96 3 0 5.76-999 ?-999 ?-999 ? O2 SO4 C 711 mGLU~C 68 24.90 45.58 142.82 24.97 46.57 142.67 23.81 44.17 144.46 23.88 43.06 144.98 25.07 44.95 144.12 25.35 46.01 145.18 2 0 5.27-999 ?-999 ?-999 ? O2 SO4 C 711 mPHE~C 69 22.65 44.76 144.17 22.73 45.66 143.75 21.19 42.90 143.53 20.93 41.78 143.98 21.40 44.09 144.46 20.23 45.09 144.33 3 0 8.72-999 ?-999 ?-999 ? O4 SO4 B 717 mILE~C 70 21.31 43.14 142.23 21.53 44.08 141.99 22.01 40.87 141.51 21.53 39.73 141.50 21.11 42.07 141.25 21.36 42.58 139.81 3 0 9.51-999 ?-999 ?-999 ? O3 SO4 B 717 mARG~C 71 23.29 41.11 141.76 23.54 42.08 141.75 23.92 39.21 143.27 24.47 38.13 143.47 24.23 40.02 142.00 25.67 40.56 142.07 2 0 6.40-999 ?-999 ?-999 ? O3 SO4 B 717 mHIS.C 72 23.05 39.73 144.14 22.68 40.62 143.87 21.19 38.92 145.56 20.70 38.89 146.69 22.68 39.02 145.37 23.26 39.70 146.59 3 0 -6.82-999 ?-999 ?-999 ? O4 SO4 B 717s mALA.C 73 20.46 38.85 144.45 21.00 38.85 143.61 18.48 37.51 145.18 17.29 37.42 145.47 19.01 38.77 144.50 18.45 38.87 143.08 2 0 10.54-999 ?-999 ?-999 ? O4 SO4 B 717 mASP.C 74 19.35 36.54 145.43 20.29 36.72 145.15 18.86 35.49 147.59 18.01 34.91 148.26 18.90 35.32 146.07 19.78 34.14 145.66 2 0 11.68-999 ?-999 ?-999 ? O4 SO4 B 717 mTHR.C 75 19.75 36.31 148.11 20.36 36.74 147.45 19.18 37.90 149.96 18.69 38.05 151.09 19.82 36.56 149.55 21.27 36.53 150.02 2 0 10.90-999 ?-999 ?-999 ? O4 SO4 B 717 mLEU^C 76 19.19 38.86 149.05 19.60 38.60 148.17 17.35 40.48 148.61 17.04 39.89 147.58 18.66 40.19 149.33 19.67 41.27 148.94 3 0 11.12-999 ?-999 ?-999 ? O4 SO4 B 717 mALA^C 77 16.59 41.41 149.17 16.95 41.77 150.03 15.40 43.38 148.70 16.17 43.90 149.50 15.33 41.87 148.57 14.13 41.32 149.33 2 0 14.21-999 ?-999 ?-999 ? O4 SO4 B 717 mALA^C 78 14.60 44.08 147.91 14.01 43.54 147.31 13.24 46.12 148.30 12.21 45.52 147.98 14.60 45.54 147.96 15.06 46.09 146.61 2 0 14.87-999 ?-999 ?-999 ? O1 SO4 C 711 mLEU^C 79 13.25 47.28 148.96 14.16 47.62 149.19 11.30 48.16 147.96 11.92 48.49 146.95 12.02 47.97 149.29 12.31 49.33 149.93 3 0 12.96-999 ?-999 ?-999 ? O2 SO4 D 704 mPRO^C 80 9.98 47.97 147.94 9.58 47.71 148.83 9.03 49.51 146.12 8.83 49.65 144.90 9.20 48.11 146.71 7.86 47.48 147.08 3 0 11.88-999 ?-999 ?-999 ? O2 SO4 D 704 mASP^C 81 9.12 50.55 146.94 9.35 50.32 147.88 10.01 52.91 146.64 9.75 54.10 146.80 8.89 51.90 146.44 7.63 52.44 147.10 2 0 8.64-999 ?-999 ?-999 ? O2 SO4 D 704 mPHE^C 82 11.25 52.43 146.63 11.32 51.44 146.49 13.48 53.01 145.80 13.97 51.88 145.69 12.40 53.30 146.82 12.96 53.15 148.23 3 0 9.85-999 ?-999 ?-999 ? O2 SO4 D 704 mSER^C 83 13.86 54.03 145.05 13.40 54.90 145.24 15.69 55.14 143.85 15.46 56.15 144.49 14.88 53.87 144.03 14.21 53.52 142.70 2 0 12.10-999 ?-999 ?-999 ? O4 SO4 D 704 mVAL^C 84 16.67 55.04 142.95 16.76 54.12 142.57 17.66 55.79 141.10 18.58 55.08 140.71 17.52 56.15 142.55 18.91 56.13 143.21 3 0 12.55-999 ?-999 ?-999 ? O1 SO4 C 711 mALA^C 85 16.71 56.26 140.30 16.02 56.82 140.76 16.53 57.26 138.09 16.32 58.33 138.67 16.69 55.97 138.87 15.53 55.01 138.55 2 0 14.07-999 ?-999 ?-999 ? O3 SO4 C 711 mVAL^C 86 16.61 57.16 136.77 16.76 56.23 136.43 15.98 57.95 134.51 16.20 56.83 134.04 16.48 58.33 135.90 17.86 59.04 135.72 3 0 15.81-999 ?-999 ?-999 ? O4 SO4 C 703 mLEU.C 87 15.29 58.89 133.86 15.14 59.72 134.40 15.59 59.73 131.73 15.36 60.92 131.87 14.80 58.70 132.50 13.32 59.02 132.36 3 0 15.63-999 ?-999 ?-999 ? O4 SO4 C 703 mGLY.C 88 16.54 59.27 130.92 16.63 58.28 130.87 18.71 60.40 130.85 19.28 59.45 131.38 17.35 60.21 130.18-999.99-999.99-999.99 1 0 14.68-999 ?-999 ?-999 ? O1 SO4 C 703 mPRO.C 89 19.24 61.62 130.86 18.69 62.33 130.42 20.50 61.71 133.00 19.44 61.84 133.61 20.54 61.83 131.49 20.92 63.23 131.02 3 0 13.12-999 ?-999 ?-999 ? O1 SO4 C 703 mVAL.C 90 21.66 61.47 133.60 22.44 61.36 132.97 22.75 62.43 135.53 22.67 62.87 136.67 21.77 61.35 135.04 22.28 59.95 135.46 3 0 13.69-999 ?-999 ?-999 ? O1 SO4 C 703 mTYR.C 91 23.65 62.85 134.64 23.58 62.40 133.75 25.80 63.47 135.87 26.78 64.21 136.00 24.66 63.88 134.92 23.99 65.15 135.49 3 0 12.66-999 ?-999 ?-999 ? O1 SO4 C 703 mSER.C 92 25.67 62.31 136.52 24.84 61.81 136.30 27.42 60.57 137.07 28.20 60.04 137.86 26.68 61.83 137.48 26.05 61.55 138.83 2 0 12.36-999 ?-999 ?-999 ? O3 SO4 C 711 mVAL^C 93 27.16 60.07 135.87 26.48 60.58 135.35 28.26 59.25 134.01 27.62 58.93 133.01 27.81 58.86 135.40 26.82 57.67 135.35 3 0 10.87-999 ?-999 ?-999 ? O3 SO4 C 711 mASN^C 94 29.39 59.95 133.96 29.83 60.08 134.85 31.20 59.85 132.19 32.12 59.51 132.94 29.92 60.47 132.72 30.11 61.97 132.89 2 0 13.81-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU^C 95 31.25 59.70 130.88 30.41 59.99 130.41 32.96 60.34 129.36 32.40 60.69 128.31 32.40 59.17 130.18 31.98 58.04 129.25 3 0 15.31-999 ?-999 ?-999 ? O3 SO4 C 711 mPHE^C 96 34.03 60.95 129.86 34.34 60.56 130.73 35.66 61.57 128.16 36.48 60.70 128.45 34.68 62.08 129.21 35.45 62.92 130.23 3 0 18.32-999 ?-999 ?-999 ? O3 SO4 C 711 mHIS^C 97 35.59 62.12 126.96 34.89 62.83 126.84 36.78 62.78 124.91 35.96 63.68 124.69 36.50 61.69 125.91 35.94 60.46 125.18 3 0 21.20-999 ?-999 ?-999 ? O3 SO4 C 711 mTHR.C 98 37.97 62.69 124.31 38.50 61.90 124.60 38.16 63.15 121.89 37.87 63.93 120.99 38.44 63.64 123.32 39.95 63.90 123.50 2 0 24.92-999 ?-999 ?-999 ? O3 SO4 C 711 mCYH.C 99 38.24 61.83 121.69 38.47 61.30 122.51 36.62 60.59 120.36 36.10 60.21 121.40 37.99 61.26 120.38 39.04 60.21 120.06 2 0 26.09-999 ?-999 ?-999 ? O3 SO4 C 711 mPRO~C 100 36.02 60.44 119.17 36.53 60.79 118.39 34.73 58.43 119.74 35.75 57.73 119.71 34.70 59.80 119.06 34.49 59.69 117.56 3 0 25.82-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 101 33.61 58.05 120.33 32.86 58.70 120.26 34.09 55.56 120.31 34.85 54.78 120.89 33.51 56.77 121.04 32.05 56.49 121.40 3 0 22.82-999 ?-999 ?-999 ? O3 SO4 C 711 mPRO~C 102 33.76 55.38 119.03 33.14 56.06 118.64 35.83 54.14 118.29 36.39 53.06 118.13 34.30 54.22 118.30 33.73 54.40 116.90 3 0 25.12-999 ?-999 ?-999 ? O3 SO4 C 711 mGLU~C 103 36.49 55.28 118.48 35.90 56.08 118.62 38.58 55.11 119.85 39.80 55.03 119.97 37.94 55.32 118.47 38.42 56.64 117.85 2 0 26.10-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 104 37.75 55.02 120.88 36.78 55.11 120.65 39.09 53.55 122.28 38.60 52.47 121.93 38.25 54.82 122.24 37.07 54.69 123.21 3 0 22.68-999 ?-999 ?-999 ? O3 SO4 C 711 mARG.C 105 40.34 53.67 122.71 40.60 54.61 122.95 41.59 52.19 124.25 41.87 51.03 124.57 41.25 52.53 122.80 42.53 52.80 122.03 2 0 23.28-999 ?-999 ?-999 ? O3 SO4 C 711 mARG^C 106 41.60 53.19 125.11 41.41 54.09 124.71 41.12 53.98 127.39 41.26 55.19 127.22 41.87 52.97 126.52 43.38 53.00 126.81 2 0 20.60-999 ?-999 ?-999 ? O3 SO4 C 711 mVAL^C 107 40.33 53.45 128.32 40.34 52.45 128.33 39.96 54.10 130.67 40.09 52.99 131.19 39.52 54.24 129.22 38.04 53.83 129.10 3 0 17.25-999 ?-999 ?-999 ? O3 SO4 C 711 mALA^C 108 40.19 55.23 131.32 40.04 56.06 130.79 39.39 55.09 133.62 38.31 55.58 133.30 40.61 55.21 132.71 41.37 56.49 133.02 2 0 15.71-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU^C 109 39.57 54.42 134.76 40.49 54.05 134.88 38.91 54.95 137.00 39.72 54.45 137.77 38.49 54.25 135.72 38.21 52.77 135.96 3 0 12.03-999 ?-999 ?-999 ? O3 SO4 C 711 mTHR.C 110 38.35 56.14 137.19 37.69 56.39 136.49 38.50 56.35 139.71 39.17 56.76 140.66 38.66 56.99 138.33 37.82 58.27 138.25 2 0 12.00-999 ?-999 ?-999 ? O3 SO4 C 711 mSER.C 111 37.63 55.35 139.85 37.14 55.09 139.01 36.87 53.28 141.08 36.57 52.76 140.00 37.45 54.69 141.14 36.53 55.54 142.03 2 0 9.08-999 ?-999 ?-999 ? O4 SO4 C 711 mGLN.C 112 36.73 52.67 142.25 37.05 53.22 143.03 34.64 51.52 142.38 34.06 52.06 143.33 36.16 51.34 142.39 36.63 50.69 143.70 2 0 6.12-999 ?-999 ?-999 ? O4 SO4 C 711 mSER~C 113 34.01 51.09 141.30 34.60 50.68 140.61 32.04 50.15 140.25 32.08 50.30 139.04 32.57 51.24 141.16 32.25 52.62 140.58 2 0 -3.65-999 ?-999 ?-999 ? O3 SO4 C 711s mALA~C 114 31.54 49.06 140.82 31.54 49.07 141.82 29.88 48.44 139.12 29.75 48.01 137.96 31.03 47.97 140.00 30.58 46.81 140.88 2 0 -3.89-999 ?-999 ?-999 ? O2 SO4 C 711s mMETC 115 29.05 49.33 139.67 29.29 49.60 140.60 28.25 50.49 137.62 27.86 49.97 136.57 27.89 49.86 138.96 27.16 50.91 139.81 2 0 -4.12-999 ?-999 ?-999 ? O3 SO4 C 711s mSER~C 116 28.98 51.60 137.66 29.22 51.90 138.59 30.09 51.40 135.45 29.79 51.44 134.26 29.37 52.31 136.45 30.25 53.51 136.81 2 0 6.39-999 ?-999 ?-999 ? O3 SO4 C 711 mVAL~C 117 31.03 50.60 135.92 31.19 50.65 136.91 30.75 48.77 134.32 30.80 48.60 133.09 31.74 49.71 135.01 32.81 48.88 135.76 3 0 8.16-999 ?-999 ?-999 ? O3 SO4 C 711 mALA~C 118 29.86 48.16 135.10 29.94 48.39 136.07 28.04 47.92 133.46 27.80 47.33 132.41 28.87 47.24 134.55 27.96 46.72 135.66 2 0 8.61-999 ?-999 ?-999 ? O2 SO4 C 711 mLEU~C 119 27.61 49.15 133.70 27.86 49.53 134.59 27.67 50.18 131.48 27.22 50.01 130.35 26.82 49.87 132.71 26.25 51.17 133.28 3 0 10.33-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 120 28.90 50.63 131.69 29.15 50.73 132.65 30.03 49.74 129.69 30.04 49.85 128.46 29.78 50.95 130.58 31.11 51.49 131.09 3 0 12.12-999 ?-999 ?-999 ? O3 SO4 C 711 mGLU~C 121 30.23 48.58 130.31 30.19 48.64 131.31 29.28 46.88 128.74 29.44 46.37 127.63 30.48 47.35 129.57 30.90 46.24 130.52 2 0 13.66-999 ?-999 ?-999 ? O3 SO4 C 711 mVAL~C 122 28.08 47.04 129.28 28.08 47.45 130.20 26.73 47.51 127.33 26.31 47.04 126.28 26.89 46.63 128.57 25.63 46.75 129.47 3 0 14.73-999 ?-999 ?-999 ? O2 SO4 C 711 mLEU~C 123 27.07 48.78 127.46 27.40 49.04 128.37 28.04 49.43 125.30 27.78 49.48 124.10 26.97 49.71 126.35 27.08 51.15 126.85 3 0 16.55-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 124 29.26 49.14 125.76 29.34 49.13 126.76 30.15 47.55 124.08 30.34 47.50 122.87 30.36 48.86 124.84 31.70 48.83 125.60 3 0 18.00-999 ?-999 ?-999 ? O3 SO4 C 711 mARG~C 125 29.76 46.49 124.79 29.64 46.66 125.77 28.45 45.37 123.10 28.54 44.82 122.01 29.53 45.21 124.15 29.12 44.15 125.18 2 0 19.22-999 ?-999 ?-999 ? O2 SO4 C 711 mGLN~C 126 27.43 46.15 123.43 27.49 46.54 124.35 26.86 47.04 121.21 26.41 46.67 120.13 26.35 46.40 122.51 25.32 47.33 123.15 2 0 20.80-999 ?-999 ?-999 ? O2 SO4 C 711 mLYS~C 127 27.78 47.99 121.33 28.05 48.19 122.27 29.54 47.92 119.60 30.31 48.48 118.82 28.34 48.66 120.16 28.76 50.09 120.50 2 0 22.66-999 ?-999 ?-999 ? O3 SO4 C 711 mGLY.C 128 29.72 46.66 120.00 29.03 46.32 120.64 32.21 46.44 119.86 33.23 45.87 119.47 30.84 45.88 119.50-999.99-999.99-999.99 1 0 23.78-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU.C 129 32.25 47.54 120.61 31.35 47.89 120.86 34.12 47.44 122.21 33.40 46.86 123.03 33.51 48.16 121.02 33.27 49.63 121.39 3 0 22.26-999 ?-999 ?-999 ? O3 SO4 C 711 mSER.C 130 35.44 47.47 122.32 35.91 47.98 121.60 37.40 47.47 123.87 38.46 46.85 123.86 36.10 46.80 123.43 36.36 45.34 123.07 2 0 20.85-999 ?-999 ?-999 ? O3 SO4 C 711 mPRO.C 131 37.34 48.76 124.26 36.43 49.18 124.24 39.06 48.80 125.98 38.28 48.20 126.72 38.57 49.42 124.68 38.12 50.86 124.88 3 0 20.33-999 ?-999 ?-999 ? O3 SO4 C 711 mVAL^C 132 40.36 48.94 126.25 40.88 49.44 125.56 40.58 49.34 128.63 40.61 50.56 128.48 40.92 48.40 127.47 42.48 48.22 127.35 3 0 19.34-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU^C 133 40.23 48.77 129.77 40.23 47.77 129.75 40.97 49.40 132.01 41.28 48.29 132.42 39.88 49.56 130.95 38.54 49.09 131.52 3 0 15.89-999 ?-999 ?-999 ? O3 SO4 C 711 mGLU^C 134 41.54 50.52 132.45 41.19 51.36 132.04 42.21 51.38 134.61 41.66 52.46 134.40 42.58 50.47 133.47 43.93 50.93 132.90 2 0 16.13-999 ?-999 ?-999 ? O4 SO4 C 711 mARG^C 135 42.49 50.95 135.83 42.91 50.04 135.87 43.27 52.85 137.04 44.45 52.57 136.86 42.21 51.77 136.99 42.24 50.92 138.26 2 0 13.85-999 ?-999 ?-999 ? O4 SO4 C 711 mALA.C 136 42.85 54.09 137.25 41.86 54.17 137.36 43.29 56.16 138.38 42.24 55.94 138.99 43.77 55.21 137.32 43.85 55.92 135.98 2 0 15.91-999 ?-999 ?-999 ? O4 SO4 C 711 mGLU.C 137 44.04 57.23 138.60 44.86 57.30 138.03 43.87 59.61 139.11 44.88 59.92 138.48 43.68 58.20 139.63 44.54 57.98 140.87 2 0 16.33-999 ?-999 ?-999 ? O4 SO4 C 711 mGLY.C 138 42.89 60.47 139.38 42.11 60.10 139.89 41.71 62.35 138.30 40.72 61.62 138.21 42.99 61.84 138.93-999.99-999.99-999.99 1 0 17.94-999 ?-999 ?-999 ? O3 SO4 C 711 mTHR~C 139 41.74 63.60 137.86 42.61 64.07 137.99 40.44 63.77 135.79 41.34 63.15 135.24 40.58 64.21 137.24 40.68 65.74 137.28 2 0 18.28-999 ?-999 ?-999 ? O3 SO4 C 711 mALA~C 140 39.31 64.10 135.18 38.66 64.61 135.75 40.05 64.42 132.87 40.65 63.78 132.00 39.06 63.73 133.80 37.63 64.10 133.41 2 0 18.41-999 ?-999 ?-999 ? O3 SO4 C 711 mGLU~C 141 40.24 65.72 133.05 39.71 66.12 133.81 42.62 66.14 132.35 43.36 66.14 131.36 41.14 66.48 132.20 40.92 67.98 132.41 2 0 22.20-999 ?-999 ?-999 ? O3 SO4 C 711 mSER~C 142 43.05 65.85 133.57 42.35 65.89 134.29 44.71 64.15 133.14 45.70 63.99 132.42 44.44 65.50 133.81 44.72 65.39 135.31 2 0 22.84-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 143 43.81 63.20 133.38 43.06 63.49 133.97 43.79 61.86 131.29 44.40 61.03 130.61 43.93 61.87 132.81 42.89 60.95 133.45 3 0 20.80-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 144 43.00 62.79 130.76 42.55 63.39 131.42 44.10 63.46 128.71 44.35 63.31 127.52 42.82 62.88 129.32 41.62 63.78 128.99 3 0 22.48-999 ?-999 ?-999 ? O3 SO4 C 711 mALA~C 145 44.90 64.13 129.54 44.57 64.19 130.48 47.33 63.84 129.46 48.44 64.33 129.66 46.15 64.73 129.08 46.33 66.12 129.68 2 0 25.71-999 ?-999 ?-999 ? O3 SO4 C 711 mALA.C 146 47.08 62.54 129.56 46.14 62.27 129.37 47.97 60.23 129.30 48.21 59.21 129.95 48.14 61.61 129.93 48.21 61.48 131.45 2 0 25.16-999 ?-999 ?-999 ? O3 SO4 C 711 mGLY.C 147 47.54 60.20 128.04 47.34 61.09 127.63 46.04 58.25 127.25 45.89 57.33 126.44 47.40 58.92 127.36-999.99-999.99-999.99 1 0 25.06-999 ?-999 ?-999 ? O3 SO4 C 711 mTYR.C 148 45.07 58.68 128.05 45.32 59.42 128.67 42.81 58.77 127.01 42.74 60.00 126.96 43.74 58.08 128.00 43.09 58.08 129.38 3 0 21.83-999 ?-999 ?-999 ? O3 SO4 C 711 mASP.C 149 42.09 57.97 126.22 42.27 56.99 126.36 39.85 58.90 125.94 39.17 59.83 125.54 41.14 58.49 125.24 40.81 57.42 124.19 2 0 22.43-999 ?-999 ?-999 ? O3 SO4 C 711 mGLY^C 150 39.53 58.17 127.01 40.17 57.44 127.23 38.49 58.13 129.22 39.31 57.28 129.60 38.33 58.45 127.75-999.99-999.99-999.99 1 0 19.02-999 ?-999 ?-999 ? O3 SO4 C 711 mVAL^C 151 37.72 58.83 130.05 37.13 59.49 129.60 36.34 58.54 132.03 35.47 59.36 131.70 37.76 58.64 131.50 38.47 59.82 132.21 3 0 16.03-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU^C 152 36.10 57.53 132.85 36.89 56.94 133.03 34.74 57.87 134.85 35.58 57.54 135.69 34.79 57.30 133.44 34.49 55.80 133.48 3 0 12.52-999 ?-999 ?-999 ? O3 SO4 C 711 mARG^C 153 33.77 58.74 135.12 33.16 58.94 134.34 32.17 59.29 136.97 31.22 59.43 136.20 33.62 59.34 136.45 34.12 60.79 136.43 2 0 11.35-999 ?-999 ?-999 ? O3 SO4 C 711 mILE^C 154 32.03 59.08 138.27 32.90 59.01 138.78 30.60 59.85 140.14 31.61 60.27 140.71 30.73 58.98 138.90 30.44 57.51 139.28 3 0 9.02-999 ?-999 ?-999 ? O3 SO4 C 711 mGLY~C 155 29.37 60.15 140.55 28.64 59.78 139.99 29.42 62.44 141.60 29.42 62.97 140.50 29.17 60.95 141.74-999.99-999.99-999.99 1 0 10.07-999 ?-999 ?-999 ? O3 SO4 C 711 mASP~C 156 29.66 63.10 142.73 29.65 62.52 143.55 30.99 65.05 141.84 30.82 66.08 141.19 29.90 64.54 142.77 30.20 64.98 144.20 2 0 13.62-999 ?-999 ?-999 ? O3 SO4 C 711 mASP~C 157 32.12 64.36 141.77 32.16 63.54 142.35 32.77 64.81 139.45 33.12 65.72 138.69 33.21 64.80 140.90 34.44 63.90 141.04 2 0 14.54-999 ?-999 ?-999 ? O3 SO4 C 711 mALA~C 158 32.01 63.79 139.07 31.82 63.13 139.79 30.59 64.85 137.39 30.71 65.47 136.34 31.50 63.66 137.71 30.73 62.35 137.55 2 0 13.86-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 159 29.70 65.15 138.33 29.73 64.57 139.14 29.56 67.56 138.05 29.35 68.34 137.10 28.77 66.26 138.16 27.80 66.33 139.35 3 0 14.39-999 ?-999 ?-999 ? O1 SO4 C 703 mARG~C 160 30.47 67.79 138.99 30.55 67.08 139.68 32.08 69.15 137.70 32.13 70.24 137.11 31.27 69.01 138.98 32.21 69.06 140.20 2 0 15.48-999 ?-999 ?-999 ? O1 SO4 C 703 mGLU~C 161 32.70 68.07 137.26 32.57 67.24 137.81 32.62 68.35 134.81 33.01 69.06 133.88 33.49 68.13 136.04 34.34 66.87 135.88 2 0 17.18-999 ?-999 ?-999 ? O1 SO4 C 703 mTRP~C 162 31.44 67.75 134.80 31.24 67.18 135.60 30.22 69.42 133.57 30.24 69.98 132.48 30.54 67.93 133.68 29.25 67.15 133.90 3 0 14.45-999 ?-999 ?-999 ? O1 SO4 C 703 mTYR~C 163 29.93 70.04 134.70 29.97 69.47 135.53 30.83 72.24 134.33 30.74 73.26 133.65 29.60 71.45 134.70 29.08 71.89 136.07 3 0 12.35-999 ?-999 ?-999 ? O1 SO4 C 703 mGLY~C 164 31.99 71.77 134.78 31.93 70.93 135.33 33.47 72.46 132.96 34.01 73.43 132.42 33.22 72.46 134.46-999.99-999.99-999.99 1 0 15.73-999 ?-999 ?-999 ? O1 SO4 C 703 mVAL~C 165 33.07 71.39 132.29 32.62 70.69 132.85 32.21 71.98 130.02 32.54 72.87 129.23 33.27 71.27 130.86 33.32 69.77 130.44 3 0 16.28-999 ?-999 ?-999 ? O1 SO4 C 703 mVAL~C 166 30.94 71.61 130.20 30.80 70.91 130.90 29.32 73.54 129.90 28.58 74.21 129.17 29.86 72.21 129.41 28.68 71.23 129.26 3 0 13.28-999 ?-999 ?-999 ? O1 SO4 C 703 mGLY~C 167 29.67 73.94 131.12 30.29 73.33 131.61 29.85 76.44 131.10 30.68 76.33 130.19 29.17 75.20 131.65-999.99-999.99-999.99 1 0 11.84-999 ?-999 ?-999 ? O1 SO4 C 703 mPRO.C 168 29.56 77.64 131.63 30.06 78.38 131.19 27.17 78.00 132.25 26.89 77.95 131.06 28.62 77.91 132.73 29.11 79.23 133.28 3 0 11.64-999 ?-999 ?-999 ? O1 SO4 C 703 mLEU.C 169 26.27 78.16 133.20 26.65 78.21 134.13 24.40 79.70 133.12 24.90 80.37 134.02 24.85 78.25 132.90 24.10 77.31 133.84 3 0 8.30-999 ?-999 ?-999 ? O1 SO4 C 703 mTHR.C 170 23.49 80.19 132.28 23.18 79.55 131.57 21.48 81.60 132.60 20.78 80.66 132.21 22.99 81.56 132.43 23.35 82.44 131.21 2 0 9.03-999 ?-999 ?-999 ? O2 SO4 C 703 mPRO.C 171 20.95 82.69 133.17 21.63 83.38 133.43 18.70 82.56 132.16 17.60 82.01 132.22 19.51 82.86 133.41 19.39 84.32 133.80 3 0 7.68-999 ?-999 ?-999 ? O3 SO4 C 703 mGLU.C 172 19.29 82.93 131.03 20.19 83.33 131.16 18.41 81.32 129.28 17.36 81.04 128.71 18.69 82.76 129.72 19.58 83.45 128.68 2 0 8.36-999 ?-999 ?-999 ? O3 SO4 C 703 mARG.C 173 19.35 80.41 129.54 20.15 80.77 130.03 18.98 77.99 130.26 19.36 78.23 131.40 19.21 79.00 129.13 20.43 78.61 128.30 2 0 6.50-999 ?-999 ?-999 ? O3 SO4 C 703 mTHR~C 174 18.36 76.86 129.93 18.12 76.79 128.96 19.21 74.79 130.99 20.06 74.73 130.10 18.08 75.82 130.92 16.73 75.09 130.61 2 0 -3.49-999 ?-999 ?-999 ? O1 SO4 C 703s mMETC 175 19.22 73.99 132.04 18.48 74.13 132.69 20.17 71.89 131.13 21.18 71.46 130.58 20.26 72.98 132.20 20.20 72.33 133.59 2 0 -3.52-999 ?-999 ?-999 ? O1 SO4 C 703s mTHR~C 176 18.95 71.46 130.82 18.21 71.89 131.34 19.16 70.94 128.43 19.02 70.23 127.43 18.74 70.43 129.81 17.25 69.98 129.74 2 0 5.89-999 ?-999 ?-999 ? O1 SO4 C 703 mSER~C 177 19.67 72.16 128.38 19.75 72.62 129.26 21.59 72.93 126.95 22.05 73.37 125.90 20.08 72.77 127.11 19.42 74.14 126.96 2 0 7.54-999 ?-999 ?-999 ? O1 SO4 C 703 mLEU~C 178 22.34 72.60 127.99 21.85 72.27 128.79 24.32 71.85 126.81 23.75 70.80 126.52 23.79 72.74 127.91 24.46 72.33 129.22 3 0 8.87-999 ?-999 ?-999 ? O1 SO4 C 703 mPRO.C 179 25.42 72.26 126.18 25.81 73.13 126.48 26.59 70.17 125.76 26.60 70.03 126.98 25.98 71.42 125.12 27.03 72.33 124.49 3 0 12.59-999 ?-999 ?-999 ? O1 SO4 C 703 mHIS.C 180 27.11 69.27 124.93 27.04 69.49 123.96 29.21 68.09 125.26 29.90 67.12 125.57 27.72 68.06 125.45 27.12 66.84 124.76 3 0 14.69-999 ?-999 ?-999 ? O1 SO4 C 703 mTHR^C 181 29.71 69.23 124.78 29.02 69.93 124.61 31.63 70.75 125.03 30.86 71.69 125.21 31.13 69.41 124.53 31.45 69.31 123.03 2 0 17.27-999 ?-999 ?-999 ? O1 SO4 C 703 mGLY^C 182 32.94 70.83 125.24 33.45 69.99 125.06 35.06 71.86 125.75 35.53 70.85 126.30 33.56 72.06 125.71-999.99-999.99-999.99 1 0 18.15-999 ?-999 ?-999 ? O1 SO4 C 703 mARG.C 183 35.81 72.79 125.19 35.29 73.55 124.79 37.69 71.37 124.54 38.65 70.73 125.00 37.26 72.69 125.17 37.82 72.79 126.59 2 0 21.63-999 ?-999 ?-999 ? O1 SO4 C 703 mGLY.C 184 36.96 70.95 123.51 36.20 71.54 123.26 37.05 68.44 123.61 37.58 67.38 123.28 37.29 69.71 122.83-999.99-999.99-999.99 1 0 23.13-999 ?-999 ?-999 ? O1 SO4 C 703 mILE^C 185 36.25 68.54 124.67 35.89 69.46 124.84 34.44 67.09 125.37 33.61 67.98 125.57 35.92 67.38 125.49 36.24 67.62 126.99 3 0 21.39-999 ?-999 ?-999 ? O1 SO4 C 703 mTHR^C 186 34.11 65.84 125.05 34.89 65.23 124.92 32.32 64.61 126.14 32.97 63.62 126.49 32.72 65.43 124.92 32.51 64.60 123.64 2 0 19.79-999 ?-999 ?-999 ? O1 SO4 C 703 mVAL^C 187 31.23 65.02 126.79 30.79 65.83 126.41 29.58 63.40 127.60 28.49 63.88 127.28 30.76 64.31 127.96 30.33 65.30 129.06 3 0 17.63-999 ?-999 ?-999 ? O1 SO4 C 703 mTHR^C 188 29.82 62.10 127.61 30.75 61.84 127.87 28.13 60.62 128.55 28.76 59.93 129.36 28.77 61.14 127.28 29.33 59.94 126.48 2 0 18.49-999 ?-999 ?-999 ? O3 SO4 C 711 mASP^C 189 26.86 60.96 128.73 26.49 61.53 128.00 25.67 59.10 129.65 24.96 58.79 128.68 26.08 60.55 129.89 24.85 61.46 129.99 2 0 16.33-999 ?-999 ?-999 ? O3 SO4 C 711 mLEU~C 190 26.10 58.20 130.54 26.65 58.58 131.28 24.28 56.45 130.52 23.81 55.50 129.88 25.77 56.78 130.40 26.58 55.95 131.41 3 0 14.05-999 ?-999 ?-999 ? O3 SO4 C 711 mALA~C 191 23.55 57.21 131.33 24.05 57.94 131.79 21.40 57.37 130.21 20.39 56.78 129.83 22.11 56.96 131.50 21.57 57.76 132.68 2 0 14.59-999 ?-999 ?-999 ? O3 SO4 C 711 mGLN~C 192 21.95 58.38 129.55 22.77 58.76 129.98 21.65 57.82 127.20 20.82 57.63 126.30 21.39 58.86 128.29 22.03 60.20 127.92 2 0 16.96-999 ?-999 ?-999 ? O1 SO4 C 703 mGLU~C 193 22.80 57.16 127.28 23.38 57.43 128.04 22.17 54.96 126.50 21.71 54.37 125.53 23.14 56.12 126.31 24.58 55.65 126.54 2 0 18.24-999 ?-999 ?-999 ? O3 SO4 C 711 mTRP~C 194 21.85 54.67 127.76 22.30 55.24 128.45 19.53 53.91 127.54 18.84 53.00 127.08 20.92 53.61 128.09 20.85 53.41 129.61 3 0 17.02-999 ?-999 ?-999 ? O3 SO4 C 711 mPHE~C 195 19.11 55.17 127.59 19.74 55.82 128.01 17.79 55.36 125.53 16.91 54.71 124.96 17.79 55.52 127.05 17.38 56.96 127.39 3 0 19.93-999 ?-999 ?-999 ? O3 SO4 C 711 mASP~C 196 18.78 55.95 124.86 19.43 56.46 125.43 18.86 54.39 122.99 18.39 54.06 121.91 18.88 55.85 123.41 20.16 56.51 122.89 2 0 21.39-999 ?-999 ?-999 ? O1 SO4 C 703 mLEU~C 197 19.39 53.52 123.86 19.73 53.93 124.70 18.13 51.35 123.86 17.63 50.62 123.01 19.43 52.09 123.57 20.55 51.41 124.36 3 0 21.53-999 ?-999 ?-999 ? O3 SO4 C 711 mTHR~C 198 17.58 51.55 125.05 18.08 52.21 125.62 15.08 51.70 125.50 13.98 51.15 125.48 16.36 50.86 125.48 16.53 50.31 126.90 2 0 21.51-999 ?-999 ?-999 ? O3 SO4 C 711 mGLY~C 199 15.23 53.02 125.58 16.18 53.34 125.61 13.40 53.81 126.98 12.26 54.24 127.15 14.07 53.89 125.63-999.99-999.99-999.99 1 0 22.39-999 ?-999 ?-999 ? O4 SO4 C 703 mHIS.C 200 14.11 53.26 127.96 15.03 52.97 127.69 14.44 53.76 130.39 15.56 54.21 130.13 13.57 53.10 129.32 13.42 51.61 129.65 3 0 20.73-999 ?-999 ?-999 ? O3 SO4 C 711 mPRO.C 201 13.91 53.86 131.62 12.99 53.49 131.70 15.79 53.54 133.14 15.81 52.36 132.77 14.66 54.47 132.72 13.62 54.57 133.84 3 0 18.03-999 ?-999 ?-999 ? O3 SO4 C 711 mPHE^C 202 16.73 54.07 133.91 16.65 55.05 134.09 17.77 53.32 135.94 17.65 54.41 136.49 17.80 53.22 134.42 19.17 53.65 133.93 3 0 14.32-999 ?-999 ?-999 ? O3 SO4 C 711 mTHR^C 203 17.87 52.19 136.62 17.93 51.36 136.05 19.28 51.96 138.57 19.86 50.90 138.38 17.87 52.19 138.07 16.92 51.12 138.63 2 0 12.36-999 ?-999 ?-999 ? O3 SO4 C 711 mPHE^C 204 19.83 52.99 139.21 19.24 53.78 139.31 21.28 52.34 141.13 22.23 51.59 141.44 21.19 52.93 139.73 21.80 54.33 139.69 3 0 8.83-999 ?-999 ?-999 ? O3 SO4 C 711 mALA^C 205 20.30 52.63 141.98 19.57 53.21 141.62 18.99 51.82 143.95 17.98 52.39 143.54 20.36 52.10 143.33 21.15 53.06 144.22 2 0 8.34-999 ?-999 ?-999 ? O1 SO4 C 711 mVAL^C 206 18.98 50.93 144.93 19.88 50.54 145.14 18.09 50.47 147.12 19.24 50.71 147.52 17.76 50.56 145.63 17.23 49.18 145.20 3 0 10.63-999 ?-999 ?-999 ? O1 SO4 C 711 mTRP^C 207 17.09 50.15 147.92 16.21 50.05 147.46 17.08 48.49 149.57 16.00 47.94 149.34 17.27 49.97 149.35 16.25 50.79 150.14 3 0 11.97-999 ?-999 ?-999 ? O1 SO4 C 711 mALA^C 208 18.14 47.81 150.00 18.96 48.36 150.17 18.23 45.93 151.62 18.82 46.62 152.45 18.06 46.38 150.18 19.10 45.67 149.29 2 0 12.23-999 ?-999 ?-999 ? O1 SO4 C 711 mTYR^C 209 17.69 44.74 151.88 17.24 44.33 151.08 17.77 42.60 152.90 17.45 42.18 151.78 17.75 44.10 153.18 16.51 44.49 154.01 3 0 13.98-999 ?-999 ?-999 ? O4 SO4 B 717 mARG^C 210 18.15 41.81 153.89 18.40 42.29 154.74 16.76 39.84 153.79 15.98 40.25 154.64 18.19 40.37 153.73 19.05 39.73 154.83 2 0 13.49-999 ?-999 ?-999 ? O4 SO4 B 717 mLYS.C 211 16.40 38.94 152.88 17.12 38.69 152.23 14.59 37.86 154.23 13.43 38.04 154.61 15.05 38.38 152.86 14.96 37.24 151.85 2 0 15.94-999 ?-999 ?-999 ? O4 SO4 B 717 mASP.C 212 15.49 37.21 154.96 16.40 37.16 154.53 15.07 37.68 157.38 14.96 37.31 158.56 15.18 36.64 156.26 16.25 35.61 156.64 2 0 17.88-999 ?-999 ?-999 ? O4 SO4 B 717 mASN.C 213 15.10 38.96 157.04 15.17 39.14 156.05 14.44 41.32 157.57 15.13 42.34 157.52 15.02 39.99 158.07 16.41 40.18 158.67 2 0 18.67-999 ?-999 ?-999 ? O4 SO4 B 717 mPRO.C 214 13.14 41.33 157.22 12.68 40.45 157.33 12.58 43.69 157.71 12.74 43.49 158.91 12.46 42.53 156.73 11.01 42.08 156.57 3 0 19.17-999 ?-999 ?-999 ? O2 SO4 D 704 mPRO.C 215 12.51 44.93 157.20 12.37 44.98 156.21 11.31 46.39 158.83 10.23 45.96 158.42 12.61 46.10 158.08 12.98 47.21 157.10 3 0 16.97-999 ?-999 ?-999 ? O2 SO4 D 704 mPRO~C 216 11.40 47.12 159.95 12.33 47.41 160.19 9.38 48.55 160.06 9.91 49.55 159.56 10.21 47.46 160.73 10.80 47.91 162.07 3 0 16.56-999 ?-999 ?-999 ? O2 SO4 D 704 mALA~C 217 8.06 48.35 160.05 7.77 47.51 160.49 7.39 50.75 159.83 7.18 51.66 159.03 7.14 49.30 159.44 5.70 48.91 159.78 2 0 13.62-999 ?-999 ?-999 ? O2 SO4 D 704 mALA~C 218 7.82 50.97 161.07 7.95 50.15 161.62 9.22 53.01 160.77 9.24 54.24 160.61 8.08 52.33 161.54 8.40 52.32 163.03 2 0 13.72-999 ?-999 ?-999 ? O2 SO4 D 704 mLEU~C 219 10.17 52.21 160.30 10.06 51.24 160.51 10.80 53.13 158.15 11.13 54.18 157.62 11.29 52.76 159.54 12.43 51.74 159.43 3 0 13.12-999 ?-999 ?-999 ? O2 SO4 D 704 mLEU~C 220 10.00 52.25 157.56 9.80 51.42 158.09 8.66 53.80 156.29 8.87 54.71 155.49 9.47 52.51 156.24 8.62 51.34 155.78 3 0 10.07-999 ?-999 ?-999 ? O2 SO4 D 704 mGLN~C 221 7.76 53.90 157.26 7.70 53.11 157.87 7.83 56.33 157.59 7.57 57.39 157.01 6.94 55.10 157.39 5.97 54.96 158.56 2 0 8.64-999 ?-999 ?-999 ? O2 SO4 D 704 mALA~C 222 8.86 56.21 158.41 8.97 55.30 158.83 10.40 57.71 157.32 10.56 58.90 157.02 9.75 57.33 158.65 10.81 56.96 159.68 2 0 10.24-999 ?-999 ?-999 ? O2 SO4 D 704 mMETC 223 10.76 56.71 156.54 10.56 55.80 156.90 10.44 57.60 154.24 10.82 58.54 153.54 11.39 56.96 155.25 11.96 55.66 154.68 2 0 8.77-999 ?-999 ?-999 ? O2 SO4 D 704 mARG~C 224 9.22 57.09 154.16 9.04 56.32 154.78 8.00 59.09 153.60 7.86 59.94 152.72 8.24 57.63 153.23 6.94 56.84 153.31 2 0 5.01-999 ?-999 ?-999 ? O2 SO4 D 704 mGLU~C 225 7.96 59.37 154.89 8.10 58.58 155.49 8.91 61.65 155.09 8.71 62.82 154.75 7.73 60.72 155.37 7.43 60.70 156.88 2 0 6.64-999 ?-999 ?-999 ? O2 SO4 D 704 mALA~C 226 10.12 61.13 155.23 10.14 60.17 155.50 11.42 62.34 153.51 11.74 63.49 153.19 11.31 61.94 154.99 12.57 61.19 155.44 2 0 9.00-999 ?-999 ?-999 ? O2 SO4 D 704 mARG~C 227 11.14 61.41 152.60 10.89 60.52 153.00 10.18 62.78 150.84 10.44 63.70 150.06 11.19 61.68 151.17 10.88 60.41 150.37 2 0 7.29-999 ?-999 ?-999 ? O2 SO4 D 704 mARG~C 228 9.01 62.68 151.46 8.94 61.89 152.07 8.44 65.06 151.59 8.16 66.01 150.86 7.94 63.64 151.26 6.76 63.26 152.15 2 0 -5.50-999 ?-999 ?-999 ? O1 SO4 D 704s mARG~C 229 9.20 65.19 152.67 9.37 64.34 153.17 10.80 66.99 152.10 10.82 68.17 151.74 9.73 66.50 153.06 10.31 66.44 154.48 2 0 9.12-999 ?-999 ?-999 ? O1 SO4 D 704 mGLY~C 230 11.69 66.10 151.69 11.58 65.17 152.06 12.19 66.90 149.42 12.60 67.91 148.83 12.74 66.49 150.77-999.99-999.99-999.99 1 0 10.83-999 ?-999 ?-999 ? O1 SO4 D 704 mILE~C 231 11.24 66.12 148.91 10.99 65.34 149.48 9.84 67.69 147.69 9.76 68.43 146.71 10.64 66.41 147.63 9.76 65.22 147.16 3 0 8.89-999 ?-999 ?-999 ? O4 SO4 D 704 mGLY~C 232 9.26 67.96 148.86 9.43 67.29 149.58 9.27 70.45 149.16 8.73 71.54 149.02 8.47 69.17 149.03-999.99-999.99-999.99 1 0 9.69-999 ?-999 ?-999 ? O1 SO4 D 704 mHIS~C 233 10.56 70.32 149.45 10.88 69.38 149.54 12.76 71.26 148.92 13.79 71.23 149.58 11.42 71.49 149.60 11.64 71.80 151.07 3 0 13.24-999 ?-999 ?-999 ? O1 SO4 D 704 mLEU~C 234 12.73 71.09 147.60 11.82 71.15 147.19 14.96 71.98 146.91 16.16 71.74 146.98 13.95 70.85 146.84 13.63 70.54 145.37 3 0 12.18-999 ?-999 ?-999 ? O4 SO4 C 703 mALA~C 235 14.48 73.22 146.88 13.48 73.28 146.81 16.21 74.27 148.21 17.40 74.56 148.23 15.37 74.38 146.95 14.56 75.66 146.97 2 0 11.19-999 ?-999 ?-999 ? O2 SO4 C 703 mGLU~C 236 15.56 73.84 149.28 14.59 73.63 149.13 17.28 72.62 150.54 18.43 72.87 150.89 16.21 73.70 150.57 15.16 73.37 151.63 2 0 14.76-999 ?-999 ?-999 ? O2 SO4 C 703 mVAL~C 237 16.92 71.42 150.11 15.95 71.33 149.85 19.07 70.76 149.17 20.23 70.56 149.52 17.90 70.33 150.05 17.29 69.03 149.48 3 0 15.09-999 ?-999 ?-999 ? O2 SO4 C 703 mSER~C 238 18.75 71.38 148.04 17.77 71.49 147.90 20.66 72.92 147.68 21.89 72.80 147.63 19.76 71.85 147.09 19.09 72.40 145.84 2 0 12.07-999 ?-999 ?-999 ? O2 SO4 C 703 mGLN~C 239 20.06 73.97 148.23 19.06 73.93 148.20 21.85 74.55 149.81 22.93 75.12 149.97 20.81 75.07 148.82 19.85 76.02 149.54 2 0 13.38-999 ?-999 ?-999 ? O2 SO4 C 703 mARG~C 240 21.52 73.44 150.46 20.63 73.07 150.18 23.52 71.98 150.93 24.59 71.94 151.54 22.36 72.82 151.47 21.48 71.97 152.37 2 0 16.61-999 ?-999 ?-999 ? O2 SO4 C 703 mHIS~C 241 23.32 71.30 149.81 22.41 71.41 149.41 25.11 71.25 148.14 26.28 71.00 147.85 24.38 70.47 149.24 23.78 69.19 148.68 3 0 16.00-999 ?-999 ?-999 ? O2 SO4 C 703 mALA~C 242 24.40 72.19 147.53 23.45 72.27 147.84 25.64 74.17 147.27 25.03 75.21 147.48 24.99 73.02 146.51 23.93 73.55 145.57 2 0 13.43-999 ?-999 ?-999 ? O2 SO4 C 703 mGLU.C 243 26.87 73.94 147.70 27.21 73.03 147.46 28.84 74.11 148.90 29.98 74.53 148.71 27.65 74.91 148.45 26.89 75.41 149.68 2 0 16.35-999 ?-999 ?-999 ? O2 SO4 C 703 mLYS.C 244 28.57 72.94 149.48 27.60 72.74 149.59 30.19 71.43 148.64 31.31 70.92 148.62 29.63 72.06 149.91 29.10 70.99 150.87 2 0 19.09-999 ?-999 ?-999 ? O2 SO4 C 703 mLEU.C 245 29.40 71.50 147.57 28.53 71.97 147.73 30.44 71.95 145.35 31.11 71.59 144.39 29.79 70.93 146.28 28.55 70.32 145.60 3 0 17.02-999 ?-999 ?-999 ? O2 SO4 C 703 mGLY.C 246 30.25 73.23 145.64 29.70 73.41 146.46 30.07 74.41 143.49 30.66 74.64 142.43 30.82 74.27 144.80-999.99-999.99-999.99 1 0 16.37-999 ?-999 ?-999 ? O2 SO4 C 703 mLEU.C 247 28.75 74.26 143.56 28.40 74.10 144.48 26.71 75.26 142.58 26.27 75.50 143.71 27.90 74.35 142.38 27.37 72.96 142.01 3 0 12.62-999 ?-999 ?-999 ? O2 SO4 C 703 mPRO~C 248 26.16 75.79 141.48 26.61 75.53 140.63 23.81 75.92 142.15 23.64 74.73 141.88 25.00 76.69 141.58 24.76 77.10 140.13 3 0 9.73-999 ?-999 ?-999 ? O2 SO4 C 703 mGLU~C 249 23.00 76.59 142.96 23.26 77.54 143.11 20.95 75.36 142.44 20.42 74.26 142.59 21.82 75.97 143.55 21.00 77.01 144.33 2 0 8.93-999 ?-999 ?-999 ? O2 SO4 C 703 mARG~C 250 20.83 76.08 141.33 21.33 76.94 141.31 20.49 74.31 139.60 19.68 73.49 139.17 19.99 75.60 140.23 19.80 76.68 139.16 2 0 -5.15-999 ?-999 ?-999 ? O2 SO4 C 703s mVAL~C 251 21.80 74.12 139.54 22.36 74.86 139.91 21.95 71.73 139.85 21.55 70.66 139.38 22.33 72.89 138.96 23.86 72.89 138.84 3 0 6.64-999 ?-999 ?-999 ? O2 SO4 C 703 mVAL~C 252 22.06 71.94 141.15 22.38 72.85 141.42 20.24 70.64 142.19 19.81 69.50 142.37 21.73 70.89 142.10 22.32 71.20 143.49 3 0 9.06-999 ?-999 ?-999 ? O2 SO4 C 703 mGLN~C 253 19.44 71.70 142.07 19.91 72.57 141.92 17.51 70.69 140.95 16.73 69.75 141.12 18.00 71.53 142.14 17.30 72.88 142.17 2 0 7.50-999 ?-999 ?-999 ? O2 SO4 C 703 mHIS~C 254 17.97 71.01 139.74 18.60 71.79 139.71 18.11 68.80 138.67 17.45 67.85 138.25 17.55 70.23 138.60 17.99 70.87 137.28 3 0 5.53-999 ?-999 ?-999 ? O4 SO4 C 703 mTYR~C 255 19.32 68.66 139.20 19.76 69.51 139.48 18.99 66.44 140.20 18.74 65.29 139.87 19.91 67.33 139.33 21.29 67.46 139.96 3 0 9.06-999 ?-999 ?-999 ? O4 SO4 C 703 mLEU~C 256 18.49 66.99 141.30 18.77 67.94 141.44 16.23 66.02 141.62 15.67 64.93 141.72 17.62 66.25 142.21 17.50 66.98 143.55 3 0 10.72-999 ?-999 ?-999 ? O4 SO4 C 703 mTRP~C 257 15.66 67.07 141.03 16.22 67.90 141.04 14.33 65.89 139.35 13.32 65.23 139.11 14.35 66.98 140.43 14.00 68.33 139.79 3 0 8.89-999 ?-999 ?-999 ? O4 SO4 C 703 mASN~C 258 15.48 65.70 138.74 16.23 66.27 139.07 15.66 63.26 138.10 15.64 62.38 137.24 15.63 64.73 137.67 16.86 65.10 136.86 2 0 9.68-999 ?-999 ?-999 ? O4 SO4 C 703 mPHE.C 259 15.70 62.97 139.40 15.70 63.77 140.00 14.35 60.96 140.11 13.41 61.64 140.53 15.73 61.58 139.86 16.57 61.44 141.14 3 0 13.35-999 ?-999 ?-999 ? O4 SO4 C 703 mARG.C 260 14.26 59.66 139.84 15.09 59.25 139.48 13.25 58.06 141.31 14.10 57.16 141.33 13.02 58.91 140.06 12.72 58.07 138.82 2 0 11.16-999 ?-999 ?-999 ? O4 SO4 D 704 mTYR.C 261 12.48 58.34 142.36 11.79 59.04 142.19 11.66 56.61 144.08 11.84 56.01 145.15 12.66 57.65 143.64 12.72 58.68 144.76 3 0 8.98-999 ?-999 ?-999 ? O4 SO4 D 704 mHIS.C 262 10.62 56.37 143.31 10.59 56.88 142.44 9.67 54.00 143.19 8.76 53.21 143.41 9.62 55.42 143.75 8.23 56.03 143.55 3 0 -7.45-999 ?-999 ?-999 ? O4 SO4 D 704s mLEU.C 263 10.75 53.68 142.48 11.41 54.41 142.38 9.60 51.81 141.31 9.11 50.74 141.68 10.90 52.34 141.90 11.41 51.37 142.97 3 0 11.08-999 ?-999 ?-999 ? O4 SO4 D 704 mGLU~C 264 9.03 52.58 140.38 9.54 53.42 140.18 8.00 51.24 138.56 9.14 50.90 138.20 7.78 52.21 139.73 7.08 53.47 139.24 2 0 11.25-999 ?-999 ?-999 ? O4 SO4 D 704 mALA~C 265 6.90 50.81 137.95 6.05 51.19 138.33 8.03 50.19 135.79 8.82 49.32 135.43 6.95 49.87 136.83 5.57 49.78 136.15 2 0 14.73-999 ?-999 ?-999 ? O4 SO4 D 704 mPRO~C 266 8.07 51.44 135.28 7.37 52.06 135.63 10.51 51.59 134.83 11.39 51.07 134.14 9.09 51.81 134.29 8.80 53.28 134.02 3 0 16.06-999 ?-999 ?-999 ? O4 SO4 D 704 mASP~C 267 10.73 51.98 136.08 9.94 52.39 136.54 12.41 50.33 136.80 13.54 49.94 136.50 12.05 51.81 136.68 12.09 52.49 138.05 2 0 15.27-999 ?-999 ?-999 ? O4 SO4 D 704 mARG~C 268 11.45 49.51 137.23 10.57 49.95 137.44 11.94 47.45 136.01 12.70 46.48 135.89 11.69 48.08 137.39 10.50 47.40 138.08 2 0 16.90-999 ?-999 ?-999 ? O4 SO4 D 704 mLEU~C 269 11.32 48.00 134.98 10.73 48.78 135.20 12.98 47.68 133.27 13.66 46.74 132.84 11.51 47.49 133.63 10.63 48.24 132.63 3 0 19.64-999 ?-999 ?-999 ? O2 SO4 C 711 mGLY~C 270 13.48 48.90 133.46 12.84 49.58 133.81 15.78 48.30 133.98 16.74 47.72 133.46 14.87 49.17 133.15-999.99-999.99-999.99 1 0 17.03-999 ?-999 ?-999 ? O2 SO4 C 711 mLEU~C 271 15.48 48.19 135.27 14.67 48.70 135.55 16.45 45.97 135.68 17.56 45.46 135.60 16.30 47.40 136.18 15.68 47.40 137.58 3 0 14.24-999 ?-999 ?-999 ? O2 SO4 C 711 mARG~C 272 15.34 45.32 135.35 14.49 45.85 135.45 16.14 43.85 133.54 16.94 42.94 133.36 15.39 43.96 134.86 13.98 43.37 134.70 2 0 16.32-999 ?-999 ?-999 ? O2 SO4 C 711 mGLU~C 273 15.90 44.77 132.61 15.23 45.47 132.86 18.10 44.72 131.55 18.85 44.01 130.87 16.60 44.69 131.33 16.18 45.83 130.41 2 0 17.31-999 ?-999 ?-999 ? O2 SO4 C 711 mPHE~C 274 18.54 45.55 132.49 17.83 46.06 132.97 20.46 44.37 133.43 21.49 43.83 133.02 19.96 45.66 132.80 20.22 46.82 133.75 3 0 13.80-999 ?-999 ?-999 ? O2 SO4 C 711 mALA~C 275 19.72 43.87 134.41 18.91 44.41 134.64 20.28 41.47 134.13 21.16 40.64 134.33 20.10 42.64 135.10 19.04 42.28 136.14 2 0 13.16-999 ?-999 ?-999 ? O2 SO4 C 711 mASP~C 276 19.45 41.40 133.09 18.78 42.14 133.04 20.84 40.38 131.31 21.45 39.34 131.02 19.55 40.32 132.13 18.35 40.33 131.18 2 0 15.94-999 ?-999 ?-999 ? O3 SO4 B 717 mLEU~C 277 21.24 41.59 130.95 20.64 42.33 131.27 23.73 41.80 130.97 24.67 41.11 130.62 22.43 41.82 130.15 22.32 43.17 129.43 3 0 15.85-999 ?-999 ?-999 ? O3 SO4 B 717 mALA~C 278 23.76 42.55 132.06 22.90 43.04 132.25 25.20 41.45 133.78 26.35 41.16 134.12 24.95 42.65 132.89 24.88 43.91 133.74 2 0 12.33-999 ?-999 ?-999 ? O3 SO4 B 717 mVAL~C 279 24.14 40.75 134.17 23.27 41.07 133.80 23.48 38.39 134.63 22.65 37.89 135.38 24.28 39.61 135.06 23.86 40.00 136.49 3 0 10.81-999 ?-999 ?-999 ? O3 SO4 B 717 mPRO.C 280 23.74 37.88 133.43 24.45 38.36 132.92 22.84 35.66 134.01 23.76 35.38 134.77 23.02 36.71 132.92 23.92 36.21 131.80 3 0 13.74-999 ?-999 ?-999 ? O3 SO4 B 710 mGLY.C 281 21.64 35.08 134.08 20.97 35.42 133.41 21.19 34.55 136.48 21.14 33.75 137.42 21.35 34.06 135.06-999.99-999.99-999.99 1 0 12.88-999 ?-999 ?-999 ? O3 SO4 B 710 mHIS.C 282 21.14 35.87 136.66 21.22 36.41 135.83 19.73 35.83 138.64 18.82 35.39 137.94 20.97 36.43 138.00 20.78 37.95 137.92 3 0 11.99-999 ?-999 ?-999 ? O3 SO4 B 717 mALA.C 283 19.69 35.82 139.97 20.51 36.19 140.41 17.38 36.30 140.46 17.59 37.44 140.05 18.53 35.32 140.69 18.83 35.22 142.18 2 0 13.11-999 ?-999 ?-999 ? O3 SO4 B 710 mGLU.C 284 16.15 35.86 140.71 16.10 34.92 141.04 14.98 37.90 141.48 15.22 37.74 142.68 15.00 36.73 140.50 13.71 35.93 140.61 2 0 15.80-999 ?-999 ?-999 ? O4 SO4 B 717 mLEU.C 285 14.68 39.08 140.96 14.51 39.07 139.97 13.26 40.32 142.48 12.22 40.34 141.84 14.61 40.28 141.77 14.80 41.52 140.89 3 0 15.26-999 ?-999 ?-999 ? O4 SO4 B 717 mTHR.C 286 13.28 40.32 143.81 14.19 40.29 144.21 11.97 41.65 145.39 12.99 42.27 145.70 12.05 40.36 144.59 11.95 39.14 145.54 2 0 17.28-999 ?-999 ?-999 ? O4 SO4 B 717 mPHE.C 287 10.75 42.05 145.75 10.01 41.44 145.47 9.58 43.13 147.68 9.92 42.37 148.60 10.53 43.29 146.49 9.99 44.34 145.53 3 0 16.76-999 ?-999 ?-999 ? O2 SO4 D 704 mPRO.D 16 2.98 94.27 122.45 3.73 94.55 121.84 1.61 92.36 123.20 0.55 91.96 122.72 1.88 93.86 123.36 0.64 94.66 122.98 3 0 24.50-999 ?-999 ?-999 ? O3 SO4 D 712 mTYR^D 17 2.58 91.54 123.60 3.38 92.00 123.98 1.42 89.55 124.47 1.56 89.72 125.68 2.46 90.08 123.49 3.81 89.42 123.76 3 0 21.33-999 ?-999 ?-999 ? O3 SO4 D 712 mARG^D 18 0.39 88.90 123.95 0.41 88.84 122.95 -0.44 86.86 125.02 0.11 86.16 124.17 -0.67 88.34 124.78 -2.03 88.54 124.11 2 0 18.46-999 ?-999 ?-999 ? O3 SO4 D 712 mALA^D 19 -0.87 86.39 126.18 -1.29 87.07 126.78 -2.07 84.46 126.99 -2.86 85.18 127.60 -0.72 84.99 126.54 0.30 84.83 127.66 2 0 15.61-999 ?-999 ?-999 ? O3 SO4 D 712 mGLY^D 20 -2.33 83.20 126.67 -1.61 82.74 126.16 -3.29 81.33 127.88 -3.03 80.25 127.35 -3.58 82.56 127.04-999.99-999.99-999.99 1 0 12.45-999 ?-999 ?-999 ? O3 SO4 D 712 mTRP^D 21 -3.34 81.50 129.20 -3.58 82.42 129.49 -4.27 79.57 130.46 -5.34 80.09 130.76 -3.05 80.41 130.12 -2.47 80.95 131.43 3 0 12.06-999 ?-999 ?-999 ? O3 SO4 D 712 mILE.D 22 -4.10 78.26 130.40 -3.20 77.97 130.07 -4.58 76.94 132.14 -3.64 76.15 132.22 -5.16 77.34 130.78 -5.23 76.11 129.83 3 0 9.65-999 ?-999 ?-999 ? O3 SO4 D 712 mHIS.D 23 -5.12 77.53 133.20 -5.91 78.11 133.00 -5.20 76.21 135.42 -6.03 76.50 136.27 -4.59 77.30 134.53 -4.61 78.62 135.31 3 0 12.77-999 ?-999 ?-999 ? O3 SO4 D 712 mPHE~D 24 -4.79 74.97 135.21 -4.15 74.85 134.45 -4.06 73.48 136.92 -2.93 73.83 136.60 -5.26 73.89 136.07 -5.82 72.70 135.28 3 0 12.34-999 ?-999 ?-999 ? O1 SO4 D 712 mTHR~D 25 -4.31 72.75 137.99 -5.28 72.52 138.12 -1.93 71.84 138.31 -0.86 72.22 138.81 -3.25 72.33 138.90 -3.75 71.27 139.89 2 0 14.97-999 ?-999 ?-999 ? O4 SO4 D 712 mASN~D 26 -1.97 71.01 137.27 -2.88 70.80 136.92 0.30 71.48 136.20 1.46 71.13 135.97 -0.71 70.48 136.73 -0.96 69.38 135.68 2 0 13.62-999 ?-999 ?-999 ? O4 SO4 D 712 mVAL~D 27 -0.10 72.74 136.00 -1.06 72.92 136.19 1.20 74.75 136.60 1.98 75.68 136.36 0.86 73.73 135.52 0.34 74.49 134.27 3 0 14.13-999 ?-999 ?-999 ? O4 SO4 D 712 mALA~D 28 0.64 74.58 137.80 0.05 73.77 137.86 2.34 75.75 139.20 2.74 76.90 139.40 0.87 75.49 138.92 0.21 74.96 140.18 2 0 15.16-999 ?-999 ?-999 ? O4 SO4 C 703 mPRO~D 29 3.17 74.69 139.23 2.74 73.80 139.05 5.23 75.86 138.52 6.24 76.48 138.82 4.59 74.89 139.50 5.17 73.48 139.35 3 0 11.75-999 ?-999 ?-999 ? O4 SO4 C 703 mILE~D 30 4.63 76.00 137.35 3.80 75.45 137.23 4.55 78.29 136.30 5.26 79.29 136.23 5.17 76.90 136.35 5.07 76.29 134.93 3 0 10.76-999 ?-999 ?-999 ? O4 SO4 C 703 mLEU~D 31 3.22 78.36 136.35 2.76 77.49 136.45 2.25 80.39 137.55 2.32 81.61 137.58 2.53 79.64 136.24 1.23 79.44 135.46 3 0 14.06-999 ?-999 ?-999 ? O3 SO4 C 703 mASP~D 32 1.93 79.67 138.62 1.92 78.68 138.47 2.50 81.53 140.22 1.96 82.61 140.45 1.64 80.31 139.90 1.72 79.29 141.04 2 0 15.90-999 ?-999 ?-999 ? O4 SO4 C 703 mSER.D 33 3.82 81.39 140.23 4.16 80.47 140.01 5.21 83.25 139.32 6.19 84.00 139.40 4.66 82.54 140.55 5.83 82.14 141.46 2 0 14.59-999 ?-999 ?-999 ? O3 SO4 C 703 mLEU.D 34 4.59 83.01 138.16 3.82 82.39 138.21 4.99 85.16 137.10 4.03 85.70 137.67 5.05 83.66 136.94 4.19 83.24 135.74 3 0 13.60-999 ?-999 ?-999 ? O3 SO4 C 703 mGLU.D 35 6.01 85.85 136.61 6.70 85.28 136.16 6.24 87.89 135.32 7.36 88.01 134.83 6.08 87.29 136.71 7.28 87.66 137.59 2 0 15.19-999 ?-999 ?-999 ? O3 SO4 C 703 mLEU.D 36 5.12 88.26 134.71 4.30 88.11 135.26 5.97 90.06 133.18 5.82 91.05 133.90 5.11 88.82 133.37 3.67 89.15 132.96 3 0 16.73-999 ?-999 ?-999 ? O3 SO4 C 703 mPRO.D 37 6.88 90.02 132.20 6.92 89.17 131.68 6.97 92.31 131.27 5.83 92.13 130.87 7.75 91.18 131.95 8.84 90.59 131.05 3 0 17.29-999 ?-999 ?-999 ? O3 SO4 C 703 mPRO.D 38 7.58 93.50 131.17 8.51 93.56 131.55 6.57 94.23 129.07 7.45 93.73 128.36 6.87 94.60 130.52 7.85 95.76 130.62 3 0 20.90-999 ?-999 ?-999 ? O3 SO4 C 703 mGLY.D 39 5.33 94.45 128.64 4.70 94.83 129.32 4.08 92.94 127.07 3.52 92.73 125.99 4.96 94.15 127.26-999.99-999.99-999.99 1 0 22.17-999 ?-999 ?-999 ? O3 SO4 C 703 mVAL^D 40 3.94 92.13 128.12 4.44 92.40 128.94 1.98 90.95 129.05 2.13 91.46 130.16 3.11 90.94 128.03 3.95 89.65 128.22 3 0 20.49-999 ?-999 ?-999 ? O3 SO4 C 703 mTHR^D 41 0.85 90.39 128.65 0.88 90.04 127.71 -0.84 88.87 129.37 -0.44 88.15 128.46 -0.32 90.30 129.50 -1.42 91.28 129.05 2 0 21.19-999 ?-999 ?-999 ? O3 SO4 D 712 mALA^D 42 -1.71 88.46 130.28 -1.97 89.14 130.96 -3.71 87.04 130.50 -4.23 87.68 131.40 -2.23 87.11 130.23 -1.49 86.23 131.23 2 0 17.96-999 ?-999 ?-999 ? O3 SO4 D 712 mILE^D 43 -4.39 86.24 129.69 -3.83 85.78 129.01 -6.07 84.58 130.10 -5.58 83.72 129.37 -5.83 86.05 129.81 -6.51 86.44 128.49 3 0 16.11-999 ?-999 ?-999 ? O3 SO4 D 712 mTHR^D 44 -6.81 84.29 131.16 -7.14 85.08 131.67 -8.44 82.47 130.96 -9.23 83.30 130.53 -7.09 82.91 131.51 -7.10 82.72 133.02 2 0 14.05-999 ?-999 ?-999 ? O3 SO4 D 712 mGLY.D 45 -8.69 81.16 130.97 -7.96 80.59 131.35 -9.97 79.13 130.34 -9.14 78.44 130.94 -9.94 80.64 130.46-999.99-999.99-999.99 1 0 11.82-999 ?-999 ?-999 ? O3 SO4 D 712 mVAL~D 46 -10.92 78.61 129.56 -11.53 79.30 129.15 -10.41 76.76 128.02 -10.33 77.57 127.09 -11.06 77.17 129.35 -12.54 76.74 129.34 3 0 8.42-999 ?-999 ?-999 ? O1 SO4 D 712 mPRO~D 47 -9.95 75.50 127.92 -10.08 74.95 128.74 -9.96 75.55 125.43 -9.31 76.22 124.63 -9.31 75.01 126.70 -9.43 73.50 126.83 3 0 5.12-999 ?-999 ?-999 ? O3 SO4 D 712 mTHR~D 48 -11.24 75.25 125.26 -11.65 74.70 125.99 -11.75 77.18 123.77 -11.50 77.54 122.62 -11.98 75.70 124.08 -13.49 75.45 124.25 2 0 6.22-999 ?-999 ?-999 ? O1 SO4 D 712 mGLN~D 49 -11.83 78.02 124.80 -12.04 77.59 125.68 -10.20 79.76 124.18 -9.98 80.45 123.18 -11.62 79.46 124.63 -11.89 80.20 125.94 2 0 9.19-999 ?-999 ?-999 ? O3 SO4 D 712 mMETD 50 -9.24 79.24 124.94 -9.57 78.70 125.71 -7.36 78.95 123.31 -6.64 79.64 122.59 -7.82 79.46 124.67 -6.98 78.84 125.78 2 0 8.27-999 ?-999 ?-999 ? O3 SO4 D 712 mASN~D 51 -7.77 77.74 122.94 -8.34 77.26 123.61 -7.89 78.12 120.56 -7.13 78.55 119.68 -7.39 77.19 121.64 -7.99 75.81 121.43 2 0 -6.28-999 ?-999 ?-999 ? O3 SO4 D 712s mALA~D 52 -9.18 78.42 120.62 -9.67 77.98 121.38 -9.09 80.64 119.68 -8.85 81.25 118.64 -9.81 79.30 119.65 -11.28 79.49 120.00 2 0 9.27-999 ?-999 ?-999 ? O3 SO4 D 712 mALA~D 53 -8.74 81.07 120.89 -9.00 80.45 121.63 -6.65 82.34 120.47 -6.22 83.36 119.93 -8.04 82.33 121.10 -7.94 82.62 122.59 2 0 11.38-999 ?-999 ?-999 ? O3 SO4 D 712 mLEU~D 54 -5.95 81.21 120.55 -6.41 80.46 121.02 -4.72 81.13 118.45 -4.03 81.88 117.77 -4.62 81.14 119.97 -3.90 79.87 120.42 3 0 10.96-999 ?-999 ?-999 ? O3 SO4 D 712 mLEU~D 55 -5.60 80.28 117.94 -6.10 79.74 118.62 -6.28 81.44 115.84 -5.68 81.89 114.85 -5.81 80.15 116.50 -6.81 79.03 116.22 3 0 11.56-999 ?-999 ?-999 ? O3 SO4 D 712 mSER~D 56 -7.33 82.05 116.39 -7.70 81.57 117.19 -6.86 84.43 115.84 -6.73 85.13 114.84 -7.89 83.29 115.86 -9.10 83.73 116.69 2 0 14.35-999 ?-999 ?-999 ? O3 SO4 D 712 mGLY~D 57 -6.15 84.61 116.94 -6.35 83.97 117.69 -5.29 86.50 118.26 -4.49 87.41 118.49 -5.16 85.66 117.01-999.99-999.99-999.99 1 0 16.06-999 ?-999 ?-999 ? O3 SO4 D 712 mGLU.D 58 -6.30 86.22 119.08 -6.89 85.47 118.77 -5.23 86.83 121.17 -4.63 87.83 121.56 -6.49 86.95 120.33 -7.69 86.39 121.11 2 0 16.08-999 ?-999 ?-999 ? O3 SO4 D 712 mVAL.D 59 -4.83 85.59 121.46 -5.42 84.87 121.08 -2.48 84.95 121.33 -2.68 84.35 120.28 -3.64 85.33 122.25 -3.89 84.19 123.25 3 0 14.68-999 ?-999 ?-999 ? O3 SO4 D 712 mASP.D 60 -1.26 85.29 121.74 -1.23 85.77 122.61 0.56 83.64 121.34 1.21 82.99 120.52 -0.07 84.98 120.95 0.98 86.09 121.08 2 0 15.87-999 ?-999 ?-999 ? O3 SO4 D 712 mILE^D 61 0.38 83.25 122.60 -0.15 83.89 123.16 0.05 81.38 124.17 -0.47 82.08 125.04 0.93 82.00 123.09 2.34 82.18 123.66 3 0 13.71-999 ?-999 ?-999 ? O3 SO4 D 712 mALA^D 62 -0.11 80.07 124.10 0.37 79.63 123.35 -0.40 77.95 125.29 0.30 77.40 124.44 -0.94 79.36 125.06 -2.37 79.30 124.55 2 0 10.56-999 ?-999 ?-999 ? O3 SO4 D 712 mASN.D 63 -0.72 77.38 126.45 -1.26 77.96 127.06 -1.44 75.10 126.33 -2.35 74.82 127.11 -0.30 76.02 126.76 -0.02 75.87 128.26 2 0 9.22-999 ?-999 ?-999 ? O3 SO4 D 712 mVAL.D 64 -1.40 74.65 125.09 -0.60 74.95 124.56 -2.10 72.32 124.65 -0.95 71.96 124.94 -2.45 73.80 124.56 -2.76 74.16 123.10 3 0 5.78-999 ?-999 ?-999 ? O3 SO4 D 712 mSER~D 65 -3.09 71.48 124.39 -3.96 71.93 124.17 -2.03 69.58 123.27 -1.91 70.26 122.26 -2.91 70.04 124.43 -4.26 69.34 124.37 2 0 -4.31-999 ?-999 ?-999 ? O4 SO4 D 712s mALA~D 66 -1.42 68.41 123.44 -1.60 67.96 124.31 -1.31 67.67 121.09 -0.80 67.97 120.01 -0.55 67.86 122.40 0.04 66.55 122.87 2 0 7.10-999 ?-999 ?-999 ? O4 SO4 D 712 mVAL~D 67 -2.54 67.16 121.18 -2.84 66.97 122.11 -3.60 68.24 119.25 -3.47 68.30 118.03 -3.35 66.93 119.99 -4.71 66.29 120.35 3 0 6.40-999 ?-999 ?-999 ? O2 SO4 D 712 mGLU~D 68 -3.93 69.29 120.00 -4.00 69.10 120.98 -2.95 71.05 118.65 -3.04 71.58 117.54 -4.18 70.59 119.40 -4.53 71.62 120.48 2 0 5.50-999 ?-999 ?-999 ? O3 SO4 D 712 mPHE~D 69 -1.79 70.84 119.25 -1.86 70.40 120.15 -0.22 70.44 117.38 0.12 71.02 116.34 -0.53 71.24 118.64 0.61 71.07 119.64 3 0 8.66-999 ?-999 ?-999 ? O3 SO4 D 712 mILE~D 70 -0.31 69.13 117.48 -0.59 68.79 118.39 -0.94 68.58 115.15 -0.46 68.71 114.03 -0.04 68.26 116.35 -0.22 66.79 116.72 3 0 10.80-999 ?-999 ?-999 ? O2 SO4 D 712 mARG~D 71 -2.24 68.70 115.39 -2.50 68.59 116.35 -2.99 70.35 113.67 -3.50 70.59 112.58 -3.18 68.99 114.32 -4.62 68.85 114.82 2 0 10.12-999 ?-999 ?-999 ? O2 SO4 D 712 mHIS~D 72 -2.27 71.24 114.34 -1.93 70.92 115.22 -0.51 72.79 113.73 -0.04 73.94 113.81 -2.01 72.56 113.79 -2.65 73.65 114.65 3 0 11.42-999 ?-999 ?-999 ? O3 SO4 D 712 mALA.D 73 0.24 71.70 113.60 -0.28 70.85 113.54 2.20 72.50 112.31 3.36 72.91 112.25 1.70 71.76 113.55 2.27 70.35 113.58 2 0 13.74-999 ?-999 ?-999 ? O3 SO4 D 712 mASP.D 74 1.33 72.69 111.33 0.42 72.31 111.51 1.86 74.88 110.37 2.78 75.50 109.86 1.70 73.39 110.12 0.65 73.17 109.04 2 0 16.57-999 ?-999 ?-999 ? O3 SO4 D 712 mTHR.D 75 0.97 75.44 111.18 0.28 74.82 111.56 1.59 77.19 112.86 1.88 78.35 113.16 1.02 76.87 111.48 -0.38 77.52 111.40 2 0 15.94-999 ?-999 ?-999 ? O3 SO4 D 712 mLEU^D 76 1.75 76.17 113.71 1.49 75.28 113.35 3.61 75.80 115.36 4.03 74.82 114.74 2.26 76.41 115.06 1.26 75.91 116.11 3 0 14.06-999 ?-999 ?-999 ? O3 SO4 D 712 mALA^D 77 4.30 76.40 116.32 3.84 77.21 116.70 5.43 75.86 118.29 4.61 76.59 118.88 5.58 75.92 116.78 6.68 76.89 116.39 2 0 15.57-999 ?-999 ?-999 ? O3 SO4 D 712 mALA^D 78 6.18 74.98 118.95 6.79 74.43 118.38 7.41 75.16 121.05 8.46 74.97 120.44 6.07 74.87 120.39 5.60 73.49 120.77 2 0 14.49-999 ?-999 ?-999 ? O3 SO4 D 712 mLEU.D 79 7.36 75.63 122.29 6.44 75.77 122.66 9.37 74.59 123.12 8.78 73.52 123.25 8.59 75.90 123.03 8.26 76.45 124.41 3 0 13.13-999 ?-999 ?-999 ? O3 SO4 C 703 mPRO.D 80 10.71 74.66 123.02 11.05 75.59 122.91 11.80 72.83 124.45 12.11 71.64 124.53 11.58 73.49 123.08 12.89 74.01 122.49 3 0 11.95-999 ?-999 ?-999 ? O3 SO4 C 703 mASP.D 81 11.64 73.59 125.53 11.35 74.53 125.35 10.69 73.11 127.82 10.89 73.12 129.04 11.87 73.04 126.86 13.05 73.77 127.49 2 0 8.68-999 ?-999 ?-999 ? O3 SO4 C 703 mPHE.D 82 9.48 73.14 127.30 9.45 73.13 126.30 7.26 72.15 127.79 6.95 71.93 126.62 8.30 73.20 128.15 7.68 74.59 128.08 3 0 9.98-999 ?-999 ?-999 ? O3 SO4 C 703 mSER.D 83 6.72 71.50 128.81 7.04 71.76 129.72 4.98 70.04 129.81 5.34 70.39 130.93 5.72 70.48 128.57 6.40 69.25 127.96 2 0 12.35-999 ?-999 ?-999 ? O4 SO4 C 703 mVAL^D 84 3.93 69.26 129.59 3.71 69.13 128.63 3.14 67.22 130.22 2.37 66.86 129.32 3.17 68.67 130.68 1.75 69.22 130.81 3 0 11.87-999 ?-999 ?-999 ? O4 SO4 D 712 mALA^D 85 4.02 66.42 130.81 4.57 66.86 131.52 4.43 64.16 131.67 4.75 64.67 132.74 4.15 65.01 130.46 5.27 64.85 129.43 2 0 13.28-999 ?-999 ?-999 ? O4 SO4 D 712 mVAL^D 86 4.33 62.84 131.49 4.07 62.58 130.56 5.05 60.54 131.97 4.96 60.29 130.77 4.58 61.88 132.54 3.31 61.58 133.35 3 0 15.29-999 ?-999 ?-999 ? O4 SO4 D 704 mLEU.D 87 5.55 59.70 132.87 5.59 60.08 133.79 5.14 57.51 133.48 5.34 57.55 134.69 5.98 58.36 132.54 7.46 58.17 132.86 3 0 15.22-999 ?-999 ?-999 ? O4 SO4 D 704 mGLY.D 88 4.21 56.74 132.93 4.16 56.77 131.93 2.04 56.67 133.97 1.62 57.42 133.08 3.35 55.93 133.77-999.99-999.99-999.99 1 0 14.46-999 ?-999 ?-999 ? O4 SO4 D 704 mPRO.D 89 1.40 56.53 135.13 1.85 55.93 135.79 0.22 58.75 135.42 1.28 59.32 135.67 0.13 57.23 135.39 -0.31 56.66 136.74 3 0 13.38-999 ?-999 ?-999 ? O4 SO4 D 704 mVAL.D 90 -0.90 59.41 135.16 -1.69 58.83 134.95 -2.00 61.26 136.23 -2.09 62.42 136.61 -0.95 60.86 135.19 -1.31 61.42 133.79 3 0 13.82-999 ?-999 ?-999 ? O4 SO4 D 704 mTYR.D 91 -2.78 60.28 136.67 -2.57 59.40 136.25 -4.97 61.41 137.36 -5.96 61.45 138.09 -3.82 60.46 137.68 -3.22 60.89 139.02 3 0 12.72-999 ?-999 ?-999 ? O3 SO4 D 704 mSER.D 92 -4.85 62.20 136.29 -4.00 62.09 135.77 -6.49 62.94 134.51 -7.09 63.86 133.95 -5.92 63.12 135.93 -5.47 64.58 136.15 2 0 12.74-999 ?-999 ?-999 ? O4 SO4 D 712 mVAL^D 93 -6.27 61.76 133.93 -5.70 61.15 134.48 -7.31 59.98 132.86 -6.61 59.02 132.54 -6.81 61.40 132.62 -5.73 61.33 131.50 3 0 11.04-999 ?-999 ?-999 ? O4 SO4 D 712 mASN^D 94 -8.51 59.86 133.42 -9.00 60.72 133.55 -10.32 58.06 133.12 -11.23 58.83 132.79 -9.05 58.56 133.79 -9.30 58.54 135.30 2 0 14.05-999 ?-999 ?-999 ? O4 SO4 D 712 mLEU^D 95 -10.38 56.75 132.94 -9.56 56.25 133.22 -12.15 55.30 133.52 -11.61 54.26 133.92 -11.55 56.11 132.38 -11.18 55.17 131.24 3 0 15.75-999 ?-999 ?-999 ? O4 SO4 D 712 mPHE^D 96 -13.26 55.80 134.07 -13.56 56.66 133.68 -14.91 54.11 134.53 -15.66 54.45 133.61 -13.94 55.11 135.16 -14.72 56.10 136.01 3 0 18.75-999 ?-999 ?-999 ? O4 SO4 D 712 mHIS^D 97 -14.89 52.87 135.02 -14.23 52.71 135.76 -16.19 50.82 135.53 -15.45 50.54 136.46 -15.79 51.86 134.49 -15.15 51.17 133.28 3 0 21.63-999 ?-999 ?-999 ? O1 SO4 D 712 mTHR.D 98 -17.37 50.25 135.34 -17.86 50.56 134.52 -17.77 47.82 135.75 -18.24 46.88 136.39 -17.90 49.25 136.26 -19.38 49.53 136.56 2 0 25.28-999 ?-999 ?-999 ? O1 SO4 D 712 mCYH.D 99 -17.12 47.64 134.60 -16.79 48.49 134.18 -15.63 46.29 133.27 -15.14 47.33 132.85 -16.93 46.31 134.03 -18.07 45.96 133.07 2 0 26.54-999 ?-999 ?-999 ? O4 SO4 D 712 mPRO~D 100 -15.04 45.10 133.09 -15.51 44.31 133.47 -13.91 45.75 131.00 -14.97 45.73 130.37 -13.78 45.05 132.35 -13.50 43.54 132.23 3 0 26.14-999 ?-999 ?-999 ? O4 SO4 D 712 mLEU~D 101 -12.82 46.39 130.58 -12.03 46.30 131.19 -13.37 46.46 128.11 -14.05 47.09 127.32 -12.79 47.15 129.34 -11.35 47.61 129.05 3 0 23.19-999 ?-999 ?-999 ? O4 SO4 D 712 mPRO~D 102 -13.10 45.16 127.93 -12.53 44.72 128.62 -15.18 44.44 126.72 -15.80 44.70 125.69 -13.65 44.47 126.75 -13.04 43.07 126.86 3 0 25.57-999 ?-999 ?-999 ? O2 SO4 D 712 mGLU~D 103 -15.79 44.13 127.86 -15.17 43.95 128.63 -17.89 45.43 128.01 -19.11 45.56 128.07 -17.24 44.05 127.98 -17.62 43.28 129.24 2 0 27.11-999 ?-999 ?-999 ? O2 SO4 D 712 mLEU~D 104 -17.05 46.46 127.96 -16.09 46.18 127.92 -18.33 48.12 126.73 -18.02 47.60 125.66 -17.49 47.85 127.98 -16.25 48.74 128.00 3 0 23.72-999 ?-999 ?-999 ? O2 SO4 D 712 mARG.D 105 -19.39 48.91 126.85 -19.54 49.28 127.77 -20.83 50.60 125.61 -21.39 50.96 124.57 -20.22 49.20 125.69 -21.33 48.15 125.57 2 0 23.34-999 ?-999 ?-999 ? O2 SO4 D 712 mARG^D 106 -20.72 51.39 126.67 -20.24 50.97 127.44 -20.35 53.72 127.43 -20.35 53.72 128.65 -21.26 52.75 126.67 -22.65 52.78 127.34 2 0 21.14-999 ?-999 ?-999 ? O2 SO4 D 712 mVAL^D 107 -19.60 54.55 126.71 -19.71 54.47 125.72 -19.12 56.95 127.21 -19.36 57.42 126.10 -18.70 55.49 127.37 -17.25 55.35 126.84 3 0 17.61-999 ?-999 ?-999 ? O1 SO4 D 712 mALA^D 108 -19.19 57.66 128.33 -18.97 57.15 129.16 -18.31 59.93 128.24 -17.35 59.72 128.99 -19.56 59.07 128.32 -20.35 59.41 129.58 2 0 15.50-999 ?-999 ?-999 ? O1 SO4 D 712 mLEU^D 109 -18.32 60.90 127.33 -19.15 60.94 126.78 -17.58 63.08 127.89 -18.42 63.84 127.43 -17.19 61.81 127.15 -16.97 62.09 125.67 3 0 11.71-999 ?-999 ?-999 ? O1 SO4 D 712 mTHR.D 110 -16.95 63.29 129.04 -16.24 62.63 129.24 -16.92 65.86 129.52 -17.33 66.78 130.22 -17.28 64.41 129.90 -16.75 64.13 131.33 2 0 11.02-999 ?-999 ?-999 ? O1 SO4 D 712 mSER.D 111 -16.18 66.08 128.45 -15.87 65.27 127.94 -15.63 67.67 126.61 -15.59 66.71 125.84 -15.87 67.47 128.10 -14.65 67.95 128.87 2 0 7.77-999 ?-999 ?-999 ? O1 SO4 D 712 mGLN.D 112 -15.46 68.93 126.21 -15.54 69.62 126.92 -13.69 69.18 124.59 -13.15 69.98 123.82 -15.20 69.21 124.81 -15.75 70.58 124.40 2 0 6.01-999 ?-999 ?-999 ? O1 SO4 D 712 mSER~D 113 -13.02 68.28 125.29 -13.58 67.72 125.90 -11.23 67.06 124.15 -11.67 65.92 124.25 -11.57 68.13 125.17 -10.93 67.78 126.51 2 0 -3.08-999 ?-999 ?-999 ? O1 SO4 D 712s mALA~D 114 -10.43 67.44 123.16 -10.15 68.40 123.20 -8.85 65.65 122.59 -8.71 64.50 122.17 -10.02 66.52 122.11 -9.62 67.30 120.86 2 0 -3.16-999 ?-999 ?-999 ? O2 SO4 D 712s mMETD 115 -8.03 66.21 123.47 -8.26 67.14 123.74 -7.31 64.14 124.59 -6.71 63.10 124.30 -6.88 65.47 123.99 -6.15 66.29 125.05 2 0 -3.79-999 ?-999 ?-999 ? O4 SO4 D 712s mSER~D 116 -8.35 64.20 125.41 -8.74 65.11 125.53 -9.43 61.96 125.15 -9.06 60.79 125.25 -8.86 63.02 126.08 -9.92 63.42 127.11 2 0 6.52-999 ?-999 ?-999 ? O4 SO4 D 712 mVAL~D 117 -10.32 62.35 124.24 -10.54 63.33 124.22 -9.90 60.82 122.34 -9.94 59.64 121.99 -10.91 61.35 123.35 -12.18 61.87 122.60 3 0 8.23-999 ?-999 ?-999 ? O2 SO4 D 712 mALA~D 118 -8.99 61.67 121.88 -9.05 62.60 122.23 -7.22 60.05 121.53 -7.08 58.99 120.92 -8.00 61.20 120.92 -7.06 62.33 120.53 2 0 8.28-999 ?-999 ?-999 ? O2 SO4 D 712 mLEU~D 119 -6.71 60.25 122.74 -6.90 61.15 123.13 -6.80 57.98 123.69 -6.35 56.84 123.51 -5.94 59.20 123.40 -5.31 59.73 124.70 3 0 10.13-999 ?-999 ?-999 ? O4 SO4 D 712 mLEU~D 120 -8.03 58.20 124.13 -8.28 59.16 124.23 -9.21 56.27 123.20 -9.21 55.04 123.25 -8.92 57.09 124.44 -10.23 57.59 125.05 3 0 12.21-999 ?-999 ?-999 ? O4 SO4 D 712 mGLU~D 121 -9.44 56.94 122.08 -9.40 57.94 122.15 -8.52 55.45 120.36 -8.64 54.28 119.96 -9.74 56.21 120.86 -10.30 57.16 119.80 2 0 13.23-999 ?-999 ?-999 ? O2 SO4 D 712 mVAL~D 122 -7.36 56.08 120.38 -7.38 57.02 120.72 -6.03 54.11 120.72 -5.81 53.04 120.16 -6.16 55.40 119.93 -4.89 56.25 120.15 3 0 14.35-999 ?-999 ?-999 ? O2 SO4 D 712 mLEU~D 123 -6.19 54.20 122.04 -6.40 55.12 122.37 -7.16 52.00 122.65 -6.85 50.81 122.50 -6.07 53.04 122.90 -6.07 53.47 124.38 3 0 16.27-999 ?-999 ?-999 ? O4 SO4 D 712 mLEU~D 124 -8.41 52.43 122.61 -8.54 53.41 122.76 -9.29 50.72 121.06 -9.53 49.51 121.01 -9.50 51.49 122.37 -10.85 52.22 122.33 3 0 17.77-999 ?-999 ?-999 ? O2 SO4 D 712 mARG~D 125 -8.84 51.39 120.00 -8.66 52.36 120.16 -7.49 49.69 118.78 -7.55 48.65 118.13 -8.62 50.71 118.73 -8.38 51.72 117.61 2 0 18.98-999 ?-999 ?-999 ? O2 SO4 D 712 mGLN~D 126 -6.45 50.01 119.56 -6.52 50.89 120.01 -5.79 47.79 120.32 -5.20 46.74 120.09 -5.32 49.11 119.71 -4.26 49.74 120.60 2 0 20.63-999 ?-999 ?-999 ? O2 SO4 D 712 mLYS~D 127 -6.86 47.85 121.10 -7.24 48.77 121.22 -8.58 46.12 120.93 -9.31 45.26 121.41 -7.39 46.65 121.72 -7.80 46.94 123.16 2 0 22.64-999 ?-999 ?-999 ? O2 SO4 D 712 mGLY.D 128 -8.76 46.65 119.72 -8.09 47.34 119.46 -11.21 46.41 119.52 -12.17 45.73 119.15 -9.85 46.23 118.87-999.99-999.99-999.99 1 0 23.38-999 ?-999 ?-999 ? O2 SO4 D 712 mLEU.D 129 -11.30 47.31 120.49 -10.44 47.78 120.69 -13.27 48.72 120.49 -12.63 49.58 119.87 -12.55 47.58 121.18 -12.29 47.94 122.64 3 0 22.07-999 ?-999 ?-999 ? O2 SO4 D 712 mSER.D 130 -14.60 48.72 120.57 -14.99 47.98 121.11 -16.70 50.07 120.58 -17.76 49.97 119.96 -15.37 49.76 119.91 -15.62 49.37 118.45 2 0 20.84-999 ?-999 ?-999 ? O2 SO4 D 712 mPRO.D 131 -16.67 50.44 121.88 -15.76 50.47 122.30 -18.40 52.07 121.94 -17.63 52.74 121.25 -17.92 50.76 122.56 -17.48 50.93 124.01 3 0 20.70-999 ?-999 ?-999 ? O2 SO4 D 712 mVAL^D 132 -19.66 52.43 122.17 -20.19 51.79 122.72 -19.79 54.81 122.57 -19.92 54.69 123.79 -20.17 53.68 121.62 -21.72 53.64 121.43 3 0 19.43-999 ?-999 ?-999 ? O2 SO4 D 712 mLEU^D 133 -19.29 55.91 122.00 -19.23 55.86 121.01 -19.83 58.22 122.54 -20.10 58.55 121.39 -18.89 57.06 122.80 -17.46 57.48 122.43 3 0 15.95-999 ?-999 ?-999 ? O2 SO4 D 712 mGLU^D 134 -20.32 58.85 123.60 -20.05 58.48 124.49 -21.00 61.04 124.50 -20.75 60.71 125.66 -21.20 60.00 123.42 -22.67 59.58 123.34 2 0 15.64-999 ?-999 ?-999 ? O2 SO4 D 712 mARG^D 135 -21.09 62.31 124.11 -21.27 62.43 123.14 -22.08 63.42 126.06 -23.25 63.28 125.70 -20.93 63.40 125.05 -20.89 64.73 124.30 2 0 13.49-999 ?-999 ?-999 ? O1 SO4 D 712 mALA.D 136 -21.72 63.59 127.32 -20.74 63.66 127.45 -21.95 64.43 129.50 -20.72 64.42 129.54 -22.68 63.65 128.42 -23.04 62.25 128.91 2 0 15.30-999 ?-999 ?-999 ? O1 SO4 D 712 mGLU.D 137 -22.69 65.10 130.37 -23.68 65.03 130.25 -22.36 65.33 132.81 -23.49 64.91 133.09 -22.04 65.87 131.43 -22.45 67.35 131.31 2 0 14.93-999 ?-999 ?-999 ? O1 SO4 D 712 mGLY.D 138 -21.35 65.32 133.68 -20.49 65.67 133.33 -20.30 64.19 135.63 -19.28 64.07 134.96 -21.54 64.82 135.04-999.99-999.99-999.99 1 0 16.73-999 ?-999 ?-999 ? O1 SO4 D 712 mTHR~D 139 -20.37 63.81 136.90 -21.25 63.98 137.34 -19.14 61.74 137.11 -20.10 61.17 136.57 -19.23 63.19 137.55 -19.39 63.19 139.07 2 0 17.48-999 ?-999 ?-999 ? O1 SO4 D 712 mALA~D 140 -17.99 61.12 137.34 -17.29 61.68 137.79 -18.81 58.83 137.64 -19.33 57.88 137.04 -17.79 59.74 136.95 -16.37 59.30 137.30 2 0 18.01-999 ?-999 ?-999 ? O1 SO4 D 712 mGLU~D 141 -19.11 59.12 138.91 -18.65 59.92 139.27 -21.51 58.48 139.28 -22.29 57.53 139.29 -20.05 58.29 139.66 -19.86 58.51 141.17 2 0 21.73-999 ?-999 ?-999 ? O1 SO4 D 712 mSER~D 142 -21.89 59.71 138.93 -21.18 60.41 138.94 -23.59 59.33 137.18 -24.60 58.65 137.01 -23.28 59.94 138.55 -23.60 61.44 138.55 2 0 22.01-999 ?-999 ?-999 ? O1 SO4 D 712 mLEU~D 143 -22.71 59.57 136.21 -21.92 60.12 136.48 -22.82 57.51 134.84 -23.48 56.85 134.03 -22.92 59.04 134.87 -21.92 59.67 133.90 3 0 20.19-999 ?-999 ?-999 ? O1 SO4 D 712 mLEU~D 144 -22.00 56.95 135.72 -21.54 57.60 136.32 -23.12 54.89 136.36 -23.38 53.69 136.24 -21.84 55.51 135.78 -20.63 55.18 136.67 3 0 22.12-999 ?-999 ?-999 ? O1 SO4 D 712 mALA.D 145 -23.92 55.74 137.00 -23.58 56.68 137.03 -26.33 55.68 136.69 -27.47 55.31 136.95 -25.17 55.31 137.60 -25.34 55.97 138.96 2 0 25.14-999 ?-999 ?-999 ? O1 SO4 D 712 mALA.D 146 -26.02 56.43 135.63 -25.05 56.65 135.56 -26.92 56.12 133.34 -27.03 56.72 132.26 -27.03 56.87 134.67 -26.90 58.38 134.44 2 0 24.20-999 ?-999 ?-999 ? O1 SO4 D 712 mGLY.D 147 -26.68 54.81 133.42 -26.56 54.45 134.34 -25.32 54.00 131.39 -25.35 53.71 130.19 -26.61 54.03 132.20-999.99-999.99-999.99 1 0 24.76-999 ?-999 ?-999 ? O1 SO4 D 712 mTYR.D 148 -24.20 54.30 132.03 -24.32 54.55 132.99 -22.02 53.31 132.13 -21.96 53.39 133.36 -22.91 54.26 131.36 -22.25 55.63 131.34 3 0 21.90-999 ?-999 ?-999 ? O1 SO4 D 712 mASP.D 149 -21.34 52.41 131.44 -21.50 52.43 130.45 -19.02 52.04 132.07 -18.09 51.43 132.59 -20.45 51.49 132.12 -20.52 50.09 131.49 2 0 22.90-999 ?-999 ?-999 ? O1 SO4 D 712 mGLY^D 150 -18.88 53.22 131.48 -19.73 53.61 131.11 -17.74 55.37 131.28 -18.66 55.87 130.63 -17.59 53.86 131.38-999.99-999.99-999.99 1 0 19.38-999 ?-999 ?-999 ? O1 SO4 D 712 mVAL^D 151 -16.83 56.10 131.92 -16.15 55.57 132.41 -15.43 58.12 131.81 -14.58 57.78 132.63 -16.86 57.56 131.90 -17.53 58.13 133.17 3 0 16.25-999 ?-999 ?-999 ? O1 SO4 D 712 mLEU^D 152 -15.17 58.95 130.81 -15.95 59.13 130.20 -13.78 60.92 131.29 -14.56 61.81 130.97 -13.85 59.55 130.63 -13.50 59.69 129.16 3 0 12.87-999 ?-999 ?-999 ? O1 SO4 D 712 mARG^D 153 -12.83 61.11 132.20 -12.25 60.32 132.36 -11.26 62.87 132.86 -10.33 62.08 132.99 -12.70 62.39 132.88 -13.18 62.25 134.33 2 0 11.59-999 ?-999 ?-999 ? O1 SO4 D 712 mILE^D 154 -11.09 64.18 132.67 -11.94 64.70 132.55 -9.73 66.03 133.50 -10.77 66.65 133.74 -9.77 64.78 132.65 -9.32 65.13 131.21 3 0 9.37-999 ?-999 ?-999 ? O1 SO4 D 712 mGLY~D 155 -8.55 66.39 133.98 -7.79 65.79 133.74 -8.53 67.38 136.28 -8.52 66.25 136.76 -8.41 67.59 134.79-999.99-999.99-999.99 1 0 10.16-999 ?-999 ?-999 ? O1 SO4 D 712 mASP~D 156 -8.64 68.49 137.02 -8.63 69.34 136.49 -9.90 67.52 138.93 -9.73 66.75 139.88 -8.77 68.43 138.47 -8.96 69.84 139.04 2 0 13.58-999 ?-999 ?-999 ? O1 SO4 D 712 mASP~D 157 -11.06 67.59 138.27 -11.09 68.26 137.53 -11.79 65.28 138.48 -12.17 64.42 139.26 -12.18 66.73 138.67 -13.43 67.03 137.84 2 0 14.38-999 ?-999 ?-999 ? O1 SO4 D 712 mALA~D 158 -11.02 65.01 137.43 -10.78 65.80 136.87 -9.70 63.21 138.33 -9.83 62.09 138.81 -10.57 63.66 137.16 -9.77 63.62 135.86 2 0 13.85-999 ?-999 ?-999 ? O1 SO4 D 712 mLEU~D 159 -8.83 64.10 138.81 -8.82 64.98 138.34 -8.72 63.46 141.24 -8.48 62.42 141.85 -7.97 63.76 139.93 -6.94 64.87 140.17 3 0 14.58-999 ?-999 ?-999 ? O3 SO4 D 704 mARG~D 160 -9.62 64.34 141.67 -9.77 65.15 141.10 -11.39 62.99 142.88 -11.77 62.45 143.91 -10.30 64.05 142.93 -10.81 65.33 143.60 2 0 15.14-999 ?-999 ?-999 ? O3 SO4 D 704 mGLU~D 161 -11.88 62.67 141.69 -11.51 63.19 140.92 -12.15 60.27 141.60 -12.71 59.26 142.00 -12.88 61.62 141.58 -13.73 61.80 140.32 2 0 17.32-999 ?-999 ?-999 ? O3 SO4 D 704 mTRP~D 162 -10.90 60.28 141.16 -10.57 61.17 140.84 -9.80 58.78 142.65 -9.93 57.65 143.11 -10.08 59.08 141.18 -8.74 59.32 140.46 3 0 14.75-999 ?-999 ?-999 ? O3 SO4 D 704 mTYR~D 163 -9.43 59.83 143.38 -9.37 60.69 142.87 -10.37 59.33 145.58 -10.31 58.52 146.50 -9.12 59.71 144.80 -8.55 61.03 145.34 3 0 12.47-999 ?-999 ?-999 ? O3 SO4 D 704 mGLY~D 164 -11.50 59.93 145.22 -11.43 60.58 144.47 -13.10 58.14 145.78 -13.82 57.58 146.61 -12.74 59.61 145.91-999.99-999.99-999.99 1 0 15.73-999 ?-999 ?-999 ? O3 SO4 D 704 mVAL~D 165 -12.60 57.51 144.73 -12.02 58.08 144.14 -11.85 55.17 145.13 -12.21 54.33 145.95 -12.87 56.10 144.48 -12.92 55.82 142.95 3 0 16.35-999 ?-999 ?-999 ? O3 SO4 D 704 mVAL~D 166 -10.57 55.34 144.79 -10.41 56.09 144.15 -8.94 54.88 146.67 -8.13 54.14 147.24 -9.52 54.47 145.32 -8.34 54.35 144.33 3 0 13.38-999 ?-999 ?-999 ? O3 SO4 D 704 mGLY~D 167 -9.33 56.04 147.18 -9.98 56.55 146.62 -9.52 55.84 149.63 -10.32 54.92 149.44 -8.81 56.48 148.46-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? O3 SO4 D 704 mPRO.D 168 -9.24 56.29 150.88 -9.75 55.81 151.59 -6.88 56.85 151.30 -6.62 55.65 151.20 -8.30 57.37 151.18 -8.82 57.92 152.49 3 0 11.49-999 ?-999 ?-999 ? O3 SO4 D 704 mLEU.D 169 -5.96 57.77 151.54 -6.31 58.70 151.62 -4.21 57.36 153.16 -4.66 58.19 153.94 -4.57 57.42 151.67 -3.72 58.47 150.95 3 0 8.13-999 ?-999 ?-999 ? O3 SO4 D 704 mTHR.D 170 -3.42 56.36 153.54 -3.16 55.74 152.79 -1.52 56.61 155.03 -0.77 56.55 154.05 -2.99 56.19 154.93 -3.13 54.72 155.39 2 0 9.05-999 ?-999 ?-999 ? O3 SO4 D 704 mPRO.D 171 -1.08 57.05 156.22 -1.77 57.06 156.94 1.39 56.42 156.14 2.50 56.76 155.73 0.31 57.47 156.42 0.32 57.95 157.87 3 0 7.99-999 ?-999 ?-999 ? O2 SO4 D 704 mGLU.D 172 1.07 55.14 156.34 0.14 54.98 156.67 2.14 53.72 154.61 3.23 53.48 154.09 2.05 54.09 156.09 1.73 52.82 156.90 2 0 8.18-999 ?-999 ?-999 ? O2 SO4 D 704 mARG.D 173 0.99 53.70 153.94 0.19 53.93 154.49 1.27 54.57 151.66 1.09 55.71 152.08 0.93 53.36 152.52 -0.47 52.82 152.19 2 0 7.01-999 ?-999 ?-999 ? O3 SO4 D 704 mTHR~D 174 1.76 54.32 150.45 1.86 53.34 150.25 1.06 55.52 148.43 0.30 54.59 148.17 2.12 55.38 149.52 3.50 55.10 148.87 2 0 -3.60-999 ?-999 ?-999 ? O3 SO4 D 704s mMETD 175 1.00 56.69 147.80 1.66 57.37 148.12 0.28 55.99 145.58 -0.64 55.44 144.99 0.02 56.94 146.75 0.11 58.39 146.26 2 0 -3.69-999 ?-999 ?-999 ? O3 SO4 D 704s mTHR~D 176 1.56 55.80 145.28 2.19 56.31 145.87 1.62 53.46 144.40 1.91 52.62 143.56 1.99 54.94 144.18 3.52 55.06 143.99 2 0 5.75-999 ?-999 ?-999 ? O3 SO4 D 704 mSER~D 177 0.99 53.16 145.53 0.81 53.94 146.12 -0.88 51.76 146.20 -1.35 50.84 146.89 0.59 51.79 145.84 1.41 51.26 147.02 2 0 7.73-999 ?-999 ?-999 ? O3 SO4 D 704 mLEU~D 178 -1.60 52.77 145.75 -1.08 53.44 145.22 -3.73 51.96 145.03 -3.26 51.76 143.91 -3.03 52.89 146.02 -3.44 54.35 145.83 3 0 8.58-999 ?-999 ?-999 ? O3 SO4 D 704 mPRO.D 179 -4.87 51.37 145.43 -5.15 51.61 146.36 -6.16 51.08 143.27 -6.19 52.31 143.12 -5.64 50.46 144.57 -6.77 49.99 145.47 3 0 12.42-999 ?-999 ?-999 ? O3 SO4 D 704 mHIS.D 180 -6.56 50.22 142.34 -6.48 49.26 142.60 -8.60 50.66 141.03 -9.22 51.31 140.19 -7.09 50.67 141.06 -6.57 49.79 139.94 3 0 14.72-999 ?-999 ?-999 ? O3 SO4 D 704 mTHR^D 181 -9.21 49.92 141.95 -8.59 49.46 142.59 -11.20 50.24 143.34 -10.50 50.21 144.33 -10.66 49.81 141.99 -11.11 48.36 141.71 2 0 17.37-999 ?-999 ?-999 ? O3 SO4 D 704 mGLY^D 182 -12.47 50.63 143.35 -12.94 50.60 142.47 -14.60 51.05 144.46 -15.15 51.60 143.52 -13.09 51.06 144.59-999.99-999.99-999.99 1 0 18.04-999 ?-999 ?-999 ? O3 SO4 D 704 mARG.D 183 -15.27 50.42 145.43 -14.69 50.02 146.14 -17.25 49.92 144.06 -18.15 50.56 143.51 -16.72 50.32 145.43 -17.34 51.65 145.85 2 0 21.44-999 ?-999 ?-999 ? O3 SO4 D 704 mGLY.D 184 -16.67 48.85 143.51 -15.94 48.44 144.05 -16.74 49.24 141.04 -17.24 49.05 139.93 -17.10 48.35 142.22-999.99-999.99-999.99 1 0 23.26-999 ?-999 ?-999 ? O3 SO4 D 704 mILE^D 185 -15.87 50.22 141.27 -15.53 50.28 142.21 -13.96 51.02 139.93 -13.15 51.15 140.85 -15.46 51.12 140.20 -15.81 52.57 140.54 3 0 21.40-999 ?-999 ?-999 ? O3 SO4 D 704 mTHR^D 186 -13.60 50.77 138.68 -14.36 50.66 138.04 -11.79 51.96 137.57 -12.53 52.47 136.74 -12.20 50.67 138.29 -11.96 49.47 137.35 2 0 19.80-999 ?-999 ?-999 ? O3 SO4 D 704 mVAL^D 187 -10.61 52.47 137.92 -10.13 51.95 138.63 -8.91 53.32 136.41 -7.88 52.87 136.88 -10.09 53.69 137.31 -9.60 54.68 138.37 3 0 17.73-999 ?-999 ?-999 ? O3 SO4 D 704 mTHR^D 188 -9.08 53.50 135.11 -9.97 53.87 134.83 -7.32 54.44 133.70 -7.91 55.28 133.01 -8.01 53.18 134.18 -8.55 52.36 132.99 2 0 18.57-999 ?-999 ?-999 ? O4 SO4 D 712 mASP^D 189 -6.05 54.56 134.09 -5.74 53.78 134.64 -4.69 55.58 132.34 -3.92 54.67 132.02 -5.20 55.70 133.77 -4.03 55.72 134.76 2 0 16.30-999 ?-999 ?-999 ? O4 SO4 D 712 mLEU~D 190 -5.10 56.50 131.47 -5.70 57.21 131.85 -3.18 56.62 129.87 -2.62 56.07 128.92 -4.69 56.43 130.08 -5.47 57.44 129.23 3 0 14.01-999 ?-999 ?-999 ? O4 SO4 D 712 mALA~D 191 -2.52 57.38 130.72 -3.07 57.80 131.45 -0.43 56.22 130.84 0.50 55.80 130.16 -1.09 57.57 130.55 -0.56 58.63 131.50 2 0 14.29-999 ?-999 ?-999 ? O4 SO4 D 712 mGLN~D 192 -0.95 55.54 131.85 -1.70 56.00 132.32 -0.66 53.25 131.08 0.22 52.44 130.76 -0.43 54.23 132.23 -1.13 53.73 133.49 2 0 17.12-999 ?-999 ?-999 ? O3 SO4 D 704 mGLU~D 193 -1.83 53.33 130.46 -2.46 54.02 130.82 -1.17 52.73 128.24 -0.74 51.81 127.53 -2.16 52.46 129.35 -3.60 52.70 128.87 2 0 18.02-999 ?-999 ?-999 ? O4 SO4 D 712 mTRP~D 194 -0.79 53.99 128.10 -1.21 54.63 128.74 1.53 53.74 127.39 2.20 53.24 126.49 0.18 54.38 127.08 0.32 55.90 127.01 3 0 16.65-999 ?-999 ?-999 ? O4 SO4 D 712 mPHE~D 195 1.93 53.75 128.67 1.31 54.18 129.32 3.19 51.63 128.73 4.13 51.10 128.14 3.21 53.14 129.02 3.59 53.35 130.49 3 0 19.53-999 ?-999 ?-999 ? O4 SO4 D 712 mASP~D 196 2.12 50.96 129.16 1.44 51.51 129.65 2.04 49.26 127.42 2.45 48.19 126.99 1.99 49.54 128.92 0.68 48.99 129.50 2 0 21.48-999 ?-999 ?-999 ? O4 SO4 D 704 mLEU~D 197 1.63 50.23 126.61 1.34 51.07 127.07 2.93 50.42 124.46 3.29 49.78 123.47 1.64 50.04 125.17 0.49 50.81 124.52 3 0 21.04-999 ?-999 ?-999 ? O4 SO4 D 712 mTHR~D 198 3.63 51.44 124.94 3.26 51.85 125.78 6.11 51.92 125.14 7.22 52.07 124.63 4.85 51.90 124.27 4.68 53.33 123.72 2 0 21.02-999 ?-999 ?-999 ? O4 SO4 D 712 mGLY~D 199 5.93 51.78 126.45 4.98 51.65 126.74 7.64 53.22 127.37 8.70 53.44 127.94 7.06 51.82 127.35-999.99-999.99-999.99 1 0 21.87-999 ?-999 ?-999 ? O4 SO4 D 704 mHIS.D 200 6.94 54.18 126.77 6.08 53.86 126.36 6.48 56.55 127.40 5.32 56.25 127.67 7.40 55.56 126.71 7.57 55.99 125.26 3 0 19.99-999 ?-999 ?-999 ? O4 SO4 D 712 mPRO.D 201 7.00 57.74 127.71 7.96 57.85 127.45 5.16 59.35 127.45 5.19 59.10 126.24 6.24 58.79 128.38 7.31 59.86 128.67 3 0 17.29-999 ?-999 ?-999 ? O4 SO4 D 712 mPHE^D 202 4.22 60.09 128.01 4.26 60.18 129.00 3.21 62.20 127.46 3.30 62.62 128.62 3.20 60.70 127.18 1.82 60.12 127.46 3 0 13.56-999 ?-999 ?-999 ? O4 SO4 D 712 mTHR^D 203 3.15 62.99 126.40 3.12 62.51 125.53 1.72 64.90 126.31 1.19 64.77 125.21 3.15 64.43 126.53 4.04 65.09 125.47 2 0 11.44-999 ?-999 ?-999 ? O4 SO4 D 712 mPHE^D 204 1.11 65.46 127.35 1.67 65.52 128.17 -0.43 67.35 126.79 -1.50 67.73 126.32 -0.26 65.93 127.27 -0.93 65.78 128.63 3 0 7.98-999 ?-999 ?-999 ? O4 SO4 D 712 mALA^D 205 0.63 68.15 126.90 1.45 67.73 127.29 1.86 70.24 126.26 2.88 69.88 126.84 0.53 69.54 126.48 -0.30 70.34 127.50 2 0 7.84-999 ?-999 ?-999 ? O4 SO4 D 712 mVAL.D 206 1.82 71.26 125.41 0.93 71.43 125.01 2.61 73.51 125.19 1.47 73.84 125.52 3.01 72.04 125.11 3.54 71.73 123.68 3 0 10.53-999 ?-999 ?-999 ? O4 SO4 D 712 mTRP.D 207 3.57 74.39 124.90 4.45 73.97 124.69 3.52 76.22 123.42 4.65 76.25 122.91 3.34 75.83 124.89 4.37 76.53 125.79 3 0 11.89-999 ?-999 ?-999 ? O3 SO4 D 712 mALA^D 208 2.41 76.51 122.74 1.57 76.47 123.29 2.15 78.29 120.96 1.52 79.03 121.71 2.43 76.84 121.32 1.46 75.93 120.58 2 0 11.69-999 ?-999 ?-999 ? O3 SO4 D 712 mTYR^D 209 2.62 78.66 119.77 3.09 77.92 119.28 2.65 79.91 117.71 3.29 78.98 117.22 2.47 80.00 119.23 3.56 80.91 119.83 3 0 14.04-999 ?-999 ?-999 ? O3 SO4 D 712 mARG^D 210 2.07 80.86 116.96 1.57 81.55 117.48 3.65 80.98 115.10 4.35 81.87 115.58 2.19 80.85 115.50 1.39 82.01 114.89 2 0 15.94-999 ?-999 ?-999 ? O3 SO4 D 712 mLYS.D 211 4.10 80.10 114.22 3.41 79.45 113.90 6.13 81.46 113.53 7.27 81.70 113.94 5.49 80.09 113.78 5.62 79.23 112.51 2 0 18.62-999 ?-999 ?-999 ? O3 SO4 D 712 mASP.D 212 5.41 82.35 112.86 4.50 82.05 112.61 5.92 84.68 113.71 6.55 85.73 113.62 5.96 83.67 112.56 5.23 84.28 111.35 2 0 21.47-999 ?-999 ?-999 ? O3 SO4 D 712 mASN.D 213 5.20 84.36 114.77 4.77 83.46 114.73 5.70 84.75 117.19 5.01 84.59 118.20 5.07 85.28 115.90 3.59 85.60 116.11 2 0 20.42-999 ?-999 ?-999 ? O3 SO4 D 712 mPRO.D 214 7.02 84.50 117.18 7.46 84.69 116.31 7.55 84.85 119.60 7.27 86.05 119.51 7.73 83.99 118.35 9.19 83.98 117.89 3 0 19.29-999 ?-999 ?-999 ? O3 SO4 C 703 mPRO.D 215 7.69 84.24 120.79 7.89 83.27 120.73 8.82 85.73 122.42 9.93 85.34 122.01 7.55 84.96 122.06 7.25 83.84 123.06 3 0 17.02-999 ?-999 ?-999 ? O3 SO4 C 703 mPRO~D 216 8.69 86.83 123.17 7.75 87.05 123.43 10.73 86.96 124.60 10.25 86.29 125.51 9.84 87.65 123.57 9.20 88.91 124.14 3 0 16.67-999 ?-999 ?-999 ? O3 SO4 C 703 mALA~D 217 12.04 87.15 124.44 12.28 87.72 123.66 12.67 86.77 126.81 12.80 85.85 127.62 13.02 86.56 125.34 14.41 87.16 125.06 2 0 13.85-999 ?-999 ?-999 ? O3 SO4 C 703 mALA~D 218 12.23 87.98 127.15 12.16 88.63 126.40 10.81 87.34 129.09 10.80 87.03 130.28 11.87 88.29 128.54 11.39 89.72 128.65 2 0 13.94-999 ?-999 ?-999 ? O3 SO4 C 703 mLEU~D 219 9.92 86.87 128.22 10.03 87.19 127.28 9.42 84.56 128.93 8.98 83.89 129.86 8.87 85.96 128.65 7.76 85.86 127.61 3 0 13.23-999 ?-999 ?-999 ? O3 SO4 C 703 mLEU~D 220 10.38 84.13 128.13 10.67 84.76 127.41 11.76 82.75 129.62 11.70 81.76 130.35 10.95 82.81 128.33 11.85 82.42 127.15 3 0 10.06-999 ?-999 ?-999 ? O3 SO4 C 703 mGLN~D 221 12.51 83.81 129.89 12.48 84.55 129.22 12.38 83.96 132.31 12.66 83.43 133.38 13.30 83.84 131.11 14.28 85.01 131.10 2 0 8.67-999 ?-999 ?-999 ? O3 SO4 C 703 mALA~D 222 11.26 84.66 132.12 11.15 85.04 131.21 9.72 83.46 133.54 9.53 83.11 134.71 10.32 84.82 133.21 9.21 85.79 132.80 2 0 10.42-999 ?-999 ?-999 ? O3 SO4 C 703 mMETD 223 9.46 82.68 132.50 9.69 83.08 131.61 9.84 80.38 133.31 9.48 79.67 134.25 8.88 81.37 132.67 8.39 80.84 131.32 2 0 8.91-999 ?-999 ?-999 ? O3 SO4 C 703 mARG~D 224 11.06 80.33 132.80 11.23 80.96 132.04 12.33 79.71 134.82 12.52 78.78 135.61 12.04 79.43 133.35 13.31 79.50 132.50 2 0 5.16-999 ?-999 ?-999 ? O3 SO4 C 703 mGLU~D 225 12.33 80.97 135.22 12.14 81.64 134.49 11.40 80.92 137.48 11.56 80.43 138.60 12.58 81.32 136.61 12.86 82.83 136.74 2 0 6.78-999 ?-999 ?-999 ? O3 SO4 C 703 mALA~D 226 10.19 81.11 136.96 10.18 81.52 136.04 9.03 79.24 137.94 8.77 78.76 139.05 9.00 80.75 137.71 7.74 81.15 136.94 2 0 9.18-999 ?-999 ?-999 ? O3 SO4 C 703 mARG~D 227 9.35 78.49 136.89 9.54 78.99 136.04 10.41 76.65 138.09 10.10 75.81 138.95 9.41 77.04 137.00 9.81 76.41 135.66 2 0 7.00-999 ?-999 ?-999 ? O4 SO4 C 703 mARG~D 228 11.61 77.25 138.07 11.75 77.89 137.31 11.99 77.16 140.49 12.10 76.30 141.36 12.60 76.95 139.10 13.84 77.84 138.96 2 0 -5.63-999 ?-999 ?-999 ? O2 SO4 C 703s mARG~D 229 11.33 78.30 140.69 11.30 78.93 139.91 9.67 77.49 142.36 9.72 76.95 143.48 10.70 78.56 141.98 10.06 79.96 142.00 2 0 9.24-999 ?-999 ?-999 ? O2 SO4 C 703 mGLY~D 230 8.77 77.17 141.45 8.83 77.67 140.58 8.35 74.78 142.09 8.01 74.22 143.13 7.76 76.14 141.73-999.99-999.99-999.99 1 0 10.32-999 ?-999 ?-999 ? O4 SO4 C 703 mILE~D 231 9.21 74.25 141.24 9.39 74.81 140.43 10.61 72.96 142.81 10.68 71.94 143.50 9.84 72.96 141.48 10.78 72.57 140.31 3 0 8.53-999 ?-999 ?-999 ? O4 SO4 C 703 mGLY~D 232 11.17 74.12 143.16 11.03 74.87 142.52 11.06 74.28 145.65 11.56 74.06 146.75 11.92 74.23 144.40-999.99-999.99-999.99 1 0 9.87-999 ?-999 ?-999 ? O4 SO4 C 703 mHIS~D 233 9.77 74.54 145.49 9.48 74.68 144.55 7.54 73.93 146.38 6.48 74.53 146.53 8.87 74.63 146.64 8.60 76.09 147.00 3 0 13.23-999 ?-999 ?-999 ? O4 SO4 C 703 mLEU~D 234 7.61 72.65 146.01 8.54 72.29 145.94 5.41 71.84 146.88 4.21 71.95 146.65 6.42 71.87 145.73 6.81 70.44 145.35 3 0 12.01-999 ?-999 ?-999 ? O1 SO4 D 704 mALA~D 235 5.89 71.68 148.11 6.89 71.60 148.17 4.13 72.89 149.29 2.90 72.84 149.40 4.98 71.63 149.24 5.76 71.47 150.54 2 0 10.94-999 ?-999 ?-999 ? O1 SO4 D 704 mGLU~D 236 4.79 74.04 149.18 5.78 73.94 149.07 3.11 75.43 148.05 1.99 75.90 148.23 4.11 75.32 149.20 5.14 76.45 149.14 2 0 14.56-999 ?-999 ?-999 ? O1 SO4 D 704 mVAL~D 237 3.50 74.96 146.87 4.43 74.59 146.86 1.44 74.04 145.87 0.31 74.35 145.49 2.62 75.00 145.71 3.37 74.63 144.40 3 0 14.74-999 ?-999 ?-999 ? O1 SO4 D 704 mSER~D 238 1.72 72.89 146.46 2.67 72.78 146.74 -0.42 72.25 147.60 -1.59 72.00 147.31 0.70 71.87 146.65 1.35 70.58 147.15 2 0 11.80-999 ?-999 ?-999 ? O1 SO4 D 704 mGLN~D 239 -0.07 72.86 148.73 0.91 73.01 148.83 -2.16 74.13 149.14 -3.34 73.83 149.29 -1.06 73.25 149.72 -0.39 73.95 150.91 2 0 13.34-999 ?-999 ?-999 ? O1 SO4 D 704 mARG~D 240 -1.79 75.22 148.48 -0.80 75.36 148.41 -3.83 75.35 147.10 -5.04 75.48 147.33 -2.78 76.11 147.89 -2.11 77.13 146.96 2 0 16.70-999 ?-999 ?-999 ? O1 SO4 D 704 mHIS~D 241 -3.37 74.53 146.16 -2.37 74.49 146.10 -5.00 72.63 145.93 -6.14 72.34 145.56 -4.24 73.77 145.29 -3.43 73.29 144.10 3 0 15.75-999 ?-999 ?-999 ? O1 SO4 D 704 mALA~D 242 -4.36 71.98 146.91 -3.44 72.32 147.09 -6.25 71.35 148.33 -7.28 70.68 148.30 -4.98 70.87 147.63 -4.01 70.30 148.64 2 0 13.40-999 ?-999 ?-999 ? O1 SO4 D 704 mGLU~D 243 -6.16 72.52 148.95 -5.26 72.96 148.88 -8.44 73.37 148.71 -9.57 73.01 149.00 -7.28 73.11 149.66 -6.83 74.40 150.36 2 0 16.49-999 ?-999 ?-999 ? O1 SO4 D 704 mLYS~D 244 -8.15 74.00 147.56 -7.18 74.24 147.46 -9.86 73.01 146.08 -11.08 72.97 145.92 -9.18 74.29 146.57 -8.60 75.03 145.36 2 0 18.85-999 ?-999 ?-999 ? O1 SO4 D 704 mLEU~D 245 -9.07 71.96 145.84 -8.11 72.13 146.03 -10.14 69.76 146.43 -10.75 68.74 146.13 -9.60 70.68 145.34 -8.51 69.93 144.56 3 0 17.03-999 ?-999 ?-999 ? O1 SO4 D 704 mGLY~D 246 -9.90 70.11 147.68 -9.40 70.97 147.81 -9.61 67.95 148.83 -10.18 66.90 149.13 -10.37 69.27 148.76-999.99-999.99-999.99 1 0 16.41-999 ?-999 ?-999 ? O1 SO4 D 704 mLEU.D 247 -8.31 68.00 148.54 -7.97 68.92 148.32 -6.33 66.95 149.57 -5.93 68.07 149.92 -7.47 66.80 148.57 -6.86 66.54 147.19 3 0 12.68-999 ?-999 ?-999 ? O1 SO4 D 704 mPRO~D 248 -5.80 65.82 150.07 -6.21 64.97 149.74 -3.49 66.52 150.32 -3.26 66.26 149.13 -4.69 65.88 151.02 -4.43 64.41 151.35 3 0 9.91-999 ?-999 ?-999 ? O1 SO4 D 704 mGLU~D 249 -2.73 67.34 151.03 -3.03 67.47 151.97 -0.62 67.00 149.76 -0.10 67.27 148.67 -1.56 68.00 150.45 -0.79 68.75 151.55 2 0 8.97-999 ?-999 ?-999 ? O1 SO4 D 704 mARG~D 250 -0.40 65.85 150.38 -0.90 65.74 151.25 0.01 64.28 148.49 0.81 63.78 147.71 0.50 64.86 149.82 0.75 63.72 150.81 2 0 -5.18-999 ?-999 ?-999 ? O1 SO4 D 704s mVAL~D 251 -1.29 64.36 148.22 -1.85 64.79 148.93 -1.43 64.79 145.83 -0.93 64.37 144.78 -1.79 63.83 146.96 -3.32 63.63 146.97 3 0 6.70-999 ?-999 ?-999 ? O1 SO4 D 704 mVAL~D 252 -1.69 66.07 146.04 -2.11 66.28 146.92 0.15 67.14 144.84 0.63 67.40 143.74 -1.37 67.07 145.03 -1.87 68.47 145.45 3 0 9.16-999 ?-999 ?-999 ? O1 SO4 D 704 mGLN~D 253 0.89 66.89 145.92 0.38 66.66 146.74 2.94 65.83 145.03 3.80 66.08 144.18 2.35 66.96 145.86 2.95 66.95 147.26 2 0 7.25-999 ?-999 ?-999 ? O1 SO4 D 704 mHIS~D 254 2.51 64.60 145.26 1.83 64.48 145.98 2.63 63.79 143.01 3.42 63.66 142.07 3.07 63.53 144.44 2.60 62.15 144.86 3 0 5.37-999 ?-999 ?-999 ? O4 SO4 D 704 mTYR~D 255 1.37 64.19 142.85 0.85 64.26 143.71 1.74 65.47 140.80 2.12 65.22 139.66 0.81 64.50 141.55 -0.59 65.11 141.73 3 0 8.81-999 ?-999 ?-999 ? O4 SO4 D 704 mLEU~D 256 2.14 66.57 141.45 1.80 66.65 142.38 4.44 67.02 140.59 5.06 67.26 139.57 3.02 67.54 140.79 3.06 68.85 141.57 3 0 10.64-999 ?-999 ?-999 ? O4 SO4 D 704 mTRP~D 257 4.94 66.31 141.59 4.34 66.19 142.37 6.37 64.79 140.32 7.41 64.66 139.68 6.27 65.75 141.51 6.59 65.00 142.80 3 0 8.79-999 ?-999 ?-999 ? O4 SO4 D 704 mASN~D 258 5.26 64.13 140.02 4.47 64.37 140.59 5.24 63.73 137.53 5.45 63.00 136.57 5.20 63.16 138.95 3.97 62.28 139.16 2 0 9.41-999 ?-999 ?-999 ? O4 SO4 D 704 mPHE.D 259 5.05 65.04 137.39 4.91 65.54 138.24 6.46 65.93 135.53 7.37 66.30 136.28 5.07 65.64 136.06 4.24 66.93 136.03 3 0 13.07-999 ?-999 ?-999 ? O4 SO4 D 704 mARG.D 260 6.63 65.74 134.22 5.81 65.40 133.76 7.59 67.29 132.76 6.74 67.32 131.85 7.88 66.00 133.53 8.22 64.84 132.59 2 0 11.23-999 ?-999 ?-999 ? O4 SO4 C 703 mTYR.D 261 8.31 68.35 133.11 9.01 68.16 133.80 9.05 70.23 131.49 8.78 71.30 130.93 8.09 69.67 132.54 8.01 70.69 133.67 3 0 9.03-999 ?-999 ?-999 ? O4 SO4 C 703 mHIS.D 262 10.14 69.53 131.22 10.21 68.65 131.68 11.14 69.65 128.83 12.07 69.98 128.09 11.13 70.07 130.30 12.52 69.85 130.90 3 0 -7.70-999 ?-999 ?-999 ? O4 SO4 C 703s mLEU.D 263 10.10 68.93 128.40 9.41 68.74 129.10 11.35 67.93 126.55 11.92 68.38 125.56 10.01 68.49 127.02 9.59 69.66 126.12 3 0 11.33-999 ?-999 ?-999 ? O4 SO4 C 703 mGLU~D 264 11.87 66.96 127.29 11.32 66.70 128.08 12.94 65.28 125.85 11.81 65.02 125.42 13.14 66.34 126.93 13.78 65.75 128.18 2 0 11.57-999 ?-999 ?-999 ? O4 SO4 C 703 mALA~D 265 14.03 64.65 125.41 14.87 64.94 125.87 12.96 62.53 124.61 12.19 62.17 123.72 13.97 63.64 124.36 15.36 63.03 124.11 2 0 14.91-999 ?-999 ?-999 ? O1 SO4 C 703 mPRO~D 266 12.95 61.95 125.82 13.62 62.29 126.48 10.55 61.36 125.83 9.71 60.62 125.31 11.98 60.88 126.07 12.24 60.53 127.53 3 0 16.43-999 ?-999 ?-999 ? O4 SO4 C 703 mASP~D 267 10.29 62.61 126.22 11.06 63.10 126.61 8.62 63.44 124.60 7.47 63.30 124.20 8.95 63.18 126.06 8.83 64.49 126.86 2 0 15.66-999 ?-999 ?-999 ? O4 SO4 C 703 mARG~D 268 9.62 63.84 123.82 10.51 63.90 124.27 9.16 62.84 121.64 8.42 62.82 120.65 9.38 64.13 122.41 10.56 64.90 121.81 2 0 17.32-999 ?-999 ?-999 ? O4 SO4 C 703 mLEU~D 269 9.79 61.77 122.11 10.37 61.93 122.91 8.16 60.08 121.64 7.49 59.73 120.68 9.63 60.47 121.47 10.54 59.42 122.14 3 0 19.16-999 ?-999 ?-999 ? O4 SO4 D 712 mGLY~D 270 7.68 60.16 122.88 8.33 60.47 123.57 5.34 60.72 122.39 4.29 60.28 121.93 6.30 59.83 123.16-999.99-999.99-999.99 1 0 16.43-999 ?-999 ?-999 ? O4 SO4 D 712 mLEU~D 271 5.71 61.99 122.24 6.58 62.23 122.66 4.75 62.50 120.05 3.65 62.41 119.50 4.87 62.93 121.51 5.45 64.35 121.60 3 0 13.90-999 ?-999 ?-999 ? O4 SO4 D 712 mARG~D 272 5.89 62.22 119.41 6.72 62.33 119.97 5.19 60.47 117.83 4.49 60.27 116.84 5.89 61.80 118.02 7.31 61.72 117.46 2 0 16.41-999 ?-999 ?-999 ? O4 SO4 D 712 mGLU~D 273 5.39 59.56 118.77 5.99 59.86 119.52 3.26 58.47 118.60 2.59 57.94 117.71 4.77 58.25 118.70 5.11 57.45 119.95 2 0 17.24-999 ?-999 ?-999 ? O4 SO4 D 712 mPHE~D 274 2.74 59.26 119.52 3.40 59.63 120.18 0.90 60.26 118.28 -0.09 59.88 117.67 1.33 59.57 119.56 1.01 60.49 120.74 3 0 13.81-999 ?-999 ?-999 ? O4 SO4 D 712 mALA~D 275 1.63 61.29 117.90 2.40 61.51 118.50 1.12 61.11 115.48 0.20 61.31 114.69 1.32 62.04 116.69 2.43 63.04 116.40 2 0 13.70-999 ?-999 ?-999 ? O4 SO4 D 712 mASP~D 276 1.98 60.10 115.35 2.68 60.04 116.06 0.59 58.34 114.28 -0.05 58.13 113.25 1.86 59.18 114.23 3.07 58.24 114.16 2 0 16.88-999 ?-999 ?-999 ? O2 SO4 D 712 mLEU~D 277 0.23 57.86 115.46 0.84 58.11 116.22 -2.25 57.85 115.47 -3.15 57.47 114.72 -0.97 57.05 115.62 -1.00 56.38 117.00 3 0 16.09-999 ?-999 ?-999 ? O2 SO4 D 712 mALA~D 278 -2.33 58.96 116.19 -1.50 59.16 116.72 -3.69 60.75 115.03 -4.80 61.15 114.73 -3.51 59.79 116.20 -3.56 60.57 117.52 2 0 12.62-999 ?-999 ?-999 ? O2 SO4 D 712 mVAL~D 279 -2.61 61.13 114.37 -1.74 60.75 114.70 -1.80 61.65 112.13 -0.92 62.42 111.73 -2.73 62.06 113.25 -2.40 63.50 113.68 3 0 13.35-999 ?-999 ?-999 ? O2 SO4 D 712 mPRO.D 280 -1.98 60.44 111.60 -2.73 59.91 112.00 -0.99 61.01 109.40 -1.97 61.61 108.97 -1.13 59.97 110.50 -1.85 58.70 110.03 3 0 17.16-999 ?-999 ?-999 ? O2 SO4 D 712 mGLY.D 281 0.25 61.25 108.98 0.96 60.71 109.42 0.54 63.65 108.44 0.55 64.59 107.63 0.49 62.22 107.93-999.99-999.99-999.99 1 0 18.83-999 ?-999 ?-999 ? O2 SO4 D 712 mHIS.D 282 0.57 63.82 109.76 0.56 62.97 110.29 1.82 65.95 109.90 2.81 65.37 109.46 0.61 65.16 110.36 0.68 65.07 111.88 3 0 16.05-999 ?-999 ?-999 ? O2 SO4 D 712 mALA.D 283 1.75 67.27 110.04 0.89 67.60 110.41 4.01 67.96 110.66 3.79 67.56 111.80 2.87 68.15 109.66 2.41 69.60 109.68 2 0 17.51-999 ?-999 ?-999 ? O2 SO4 D 712 mGLU.D 284 5.23 68.25 110.22 5.28 68.56 109.28 6.29 68.99 112.33 6.09 70.20 112.23 6.39 68.10 111.09 7.66 68.43 110.32 2 0 19.06-999 ?-999 ?-999 ? O3 SO4 D 712 mLEU.D 285 6.42 68.39 113.51 6.55 67.40 113.46 7.68 69.92 114.85 8.76 69.34 114.71 6.37 69.14 114.76 6.25 68.19 115.96 3 0 16.69-999 ?-999 ?-999 ? O3 SO4 D 712 mTHR.D 286 7.60 71.22 115.08 6.66 71.57 115.18 8.83 72.84 116.47 7.79 73.20 117.02 8.79 72.06 115.17 8.85 73.06 113.99 2 0 18.46-999 ?-999 ?-999 ? O3 SO4 D 712 mPHE.D 287 10.04 73.11 116.96 10.79 72.78 116.39 11.13 75.05 118.10 11.88 75.13 117.11 10.21 73.83 118.22 10.77 72.86 119.27 3 0 16.85-999 ?-999 ?-999 ? O3 SO4 C 703 mPRO.E 16 6.05 -15.42 112.38 6.45 -15.69 113.25 5.18 -13.51 111.02 4.08 -13.04 111.34 5.44 -15.02 111.08 4.14 -15.81 110.95 3 0 24.55-999 ?-999 ?-999 ? O4 SO4 E 713 mTYR.E 17 6.19 -12.76 110.59 7.01 -13.27 110.34 5.07 -10.84 109.45 5.14 -11.22 108.28 6.09 -11.30 110.49 7.46 -10.70 110.14 3 0 21.44-999 ?-999 ?-999 ? O4 SO4 E 713 mARG.E 18 4.12 -10.02 109.89 4.20 -9.79 110.86 3.32 -8.04 108.62 3.99 -7.30 109.34 3.07 -9.50 109.02 1.71 -9.60 109.71 2 0 18.41-999 ?-999 ?-999 ? O4 SO4 E 713 mALA^E 19 2.77 -7.65 107.48 2.24 -8.36 107.01 1.62 -5.84 106.35 0.93 -6.63 105.71 2.92 -6.29 106.99 4.05 -6.22 105.98 2 0 15.49-999 ?-999 ?-999 ? O4 SO4 E 713 mGLY^E 20 1.29 -4.57 106.54 1.93 -4.04 107.09 0.41 -2.83 105.10 0.72 -1.76 105.62 0.07 -4.03 105.96-999.99-999.99-999.99 1 0 12.45-999 ?-999 ?-999 ? O4 SO4 E 713 mTRP^E 21 0.35 -3.02 103.79 0.07 -3.94 103.52 -0.51 -1.15 102.38 -1.57 -1.71 102.07 0.69 -1.96 102.85 1.35 -2.56 101.60 3 0 11.92-999 ?-999 ?-999 ? O4 SO4 E 713 mILE.E 22 -0.35 0.16 102.35 0.52 0.50 102.70 -0.85 1.33 100.46 0.05 2.16 100.31 -1.41 1.01 101.84 -1.59 2.30 102.65 3 0 9.56-999 ?-999 ?-999 ? O4 SO4 E 713 mHIS.E 23 -1.37 0.62 99.46 -2.10 0.01 99.76 -1.38 1.89 97.21 -2.12 1.66 96.25 -0.92 0.73 98.08 -1.28 -0.57 97.34 3 0 12.70-999 ?-999 ?-999 ? O4 SO4 E 713 mPHE~E 24 -0.98 3.12 97.49 -0.44 3.24 98.32 -0.26 4.30 95.53 0.78 3.66 95.66 -1.38 4.19 96.57 -1.57 5.57 97.22 3 0 12.08-999 ?-999 ?-999 ? O3 SO4 E 713 mTHR~E 25 -0.48 5.14 94.53 -1.36 5.60 94.56 1.86 5.86 94.00 2.91 5.40 93.54 0.51 5.33 93.48 -0.06 6.30 92.42 2 0 14.91-999 ?-999 ?-999 ? O3 SO4 E 713 mASN~E 26 1.84 6.78 94.95 0.92 7.04 95.26 4.11 6.40 96.11 5.26 6.80 96.33 3.08 7.36 95.48 2.78 8.50 96.47 2 0 13.67-999 ?-999 ?-999 ? O3 SO4 E 713 mVAL~E 27 3.72 5.16 96.40 2.77 4.95 96.19 5.05 3.08 96.01 5.78 2.16 96.37 4.68 4.21 96.98 4.14 3.58 98.29 3 0 14.18-999 ?-999 ?-999 ? O3 SO4 E 713 mALA~E 28 4.55 3.17 94.78 3.99 3.99 94.63 6.28 1.84 93.54 6.66 0.68 93.46 4.80 2.15 93.76 4.18 2.57 92.44 2 0 14.77-999 ?-999 ?-999 ? O3 SO4 F 706 mPRO~E 29 7.13 2.88 93.45 6.72 3.78 93.53 9.14 1.69 94.27 10.10 0.98 94.00 8.56 2.63 93.23 9.17 4.03 93.31 3 0 11.34-999 ?-999 ?-999 ? O3 SO4 F 706 mILE~E 30 8.54 1.69 95.45 7.75 2.29 95.52 8.31 -0.47 96.70 8.94 -1.48 97.01 9.02 0.86 96.55 8.88 1.60 97.90 3 0 10.37-999 ?-999 ?-999 ? O3 SO4 F 706 mLEU~E 31 7.01 -0.50 96.48 6.60 0.37 96.19 6.00 -2.58 95.42 6.01 -3.81 95.50 6.26 -1.74 96.66 4.93 -1.45 97.35 3 0 13.78-999 ?-999 ?-999 ? O3 SO4 F 706 mASP~E 32 5.78 -1.94 94.28 5.82 -0.94 94.34 6.36 -3.89 92.78 5.84 -4.90 92.31 5.50 -2.67 93.06 5.53 -1.73 91.86 2 0 15.46-999 ?-999 ?-999 ? O3 SO4 F 706 mSER.E 33 7.66 -3.85 93.06 7.99 -2.99 93.46 9.01 -5.71 94.01 9.88 -6.58 93.93 8.48 -5.02 92.77 9.66 -4.66 91.86 2 0 14.27-999 ?-999 ?-999 ? O3 SO4 F 706 mLEU.E 34 8.49 -5.33 95.17 7.78 -4.63 95.10 8.69 -7.43 96.44 7.62 -7.91 96.04 8.93 -5.93 96.43 8.19 -5.29 97.60 3 0 13.76-999 ?-999 ?-999 ? O3 SO4 F 706 mGLU.E 35 9.68 -8.17 96.92 10.49 -7.66 97.20 9.76 -10.00 98.46 10.89 -10.09 98.95 9.56 -9.62 97.01 10.61 -10.29 96.11 2 0 15.86-999 ?-999 ?-999 ? O2 SO4 F 706 mLEU.E 36 8.65 -10.20 99.15 7.80 -10.09 98.62 9.58 -11.74 100.81 9.47 -12.77 100.15 8.67 -10.56 100.56 7.26 -10.87 101.05 3 0 17.08-999 ?-999 ?-999 ? O2 SO4 F 706 mPRO.E 37 10.50 -11.61 101.77 10.49 -10.71 102.22 10.72 -13.84 102.79 9.53 -13.74 103.11 11.44 -12.67 102.12 12.42 -11.97 103.06 3 0 17.32-999 ?-999 ?-999 ? O2 SO4 F 706 mPRO.E 38 11.42 -14.96 103.01 12.37 -14.96 102.71 10.51 -15.74 105.13 11.41 -15.25 105.81 10.75 -16.08 103.66 11.74 -17.23 103.48 3 0 20.88-999 ?-999 ?-999 ? O2 SO4 F 706 mGLY.E 39 9.29 -15.98 105.61 8.64 -16.37 104.96 7.98 -14.56 107.17 7.14 -14.60 108.06 8.98 -15.68 107.00-999.99-999.99-999.99 1 0 22.36-999 ?-999 ?-999 ? O2 SO4 F 706 mVAL.E 40 8.06 -13.55 106.30 8.79 -13.64 105.62 6.08 -12.47 105.29 6.33 -12.92 104.18 7.15 -12.41 106.38 7.91 -11.06 106.24 3 0 20.74-999 ?-999 ?-999 ? O2 SO4 F 706 mTHR.E 41 4.89 -12.00 105.63 4.83 -11.67 106.57 3.21 -10.57 104.71 3.71 -9.72 105.44 3.77 -11.98 104.70 2.69 -12.96 105.14 2 0 21.28-999 ?-999 ?-999 ? O4 SO4 E 713 mALA.E 42 2.16 -10.31 103.94 1.82 -11.09 103.41 0.14 -8.93 103.45 -0.38 -9.92 102.92 1.59 -8.97 103.91 2.43 -8.08 103.01 2 0 17.94-999 ?-999 ?-999 ? O4 SO4 E 713 mILE^E 43 -0.50 -7.78 103.65 0.07 -7.08 104.09 -2.09 -6.10 102.89 -1.34 -5.23 103.34 -1.89 -7.56 103.26 -2.85 -7.91 104.41 3 0 16.00-999 ?-999 ?-999 ? O4 SO4 E 713 mTHR^E 44 -3.10 -5.82 102.08 -3.63 -6.62 101.78 -4.60 -3.98 102.45 -5.11 -4.69 103.32 -3.38 -4.45 101.68 -3.69 -4.36 100.18 2 0 13.66-999 ?-999 ?-999 ? O4 SO4 E 713 mGLY.E 45 -5.07 -2.78 102.12 -4.58 -2.32 101.39 -6.09 -0.71 102.83 -5.03 -0.19 102.47 -6.23 -2.22 102.80-999.99-999.99-999.99 1 0 11.34-999 ?-999 ?-999 ? O4 SO4 E 713 mVAL~E 46 -7.14 -0.01 103.24 -7.94 -0.57 103.49 -6.54 1.95 104.63 -6.60 1.25 105.65 -7.10 1.45 103.30 -8.49 2.07 103.08 3 0 8.39-999 ?-999 ?-999 ? O4 SO4 E 713 mPRO~E 47 -6.00 3.18 104.64 -6.03 3.63 103.75 -6.05 3.43 107.17 -5.39 2.87 108.04 -5.41 3.81 105.83 -5.56 5.30 105.53 3 0 4.60-999 ?-999 ?-999 ? O4 SO4 E 713 mTHR~E 48 -7.34 3.72 107.30 -7.74 4.15 106.49 -7.88 2.07 109.14 -7.55 1.96 110.33 -8.10 3.44 108.52 -9.62 3.62 108.29 2 0 5.61-999 ?-999 ?-999 ? O4 SO4 E 713 mGLN~E 49 -8.06 1.02 108.35 -8.30 1.24 107.41 -6.45 -0.65 109.21 -6.16 -1.18 110.29 -7.90 -0.34 108.85 -8.41 -1.35 107.82 2 0 8.64-999 ?-999 ?-999 ? O4 SO4 E 713 mMETE 50 -5.54 -0.31 108.31 -5.90 0.12 107.49 -3.59 0.08 109.81 -2.79 -0.52 110.52 -4.12 -0.57 108.53 -3.30 -0.10 107.32 2 0 7.99-999 ?-999 ?-999 ? O4 SO4 E 713 mASN~E 51 -4.03 1.30 110.11 -4.68 1.69 109.46 -3.89 1.11 112.53 -2.99 0.72 113.28 -3.57 1.97 111.32 -4.22 3.34 111.47 2 0 -6.22-999 ?-999 ?-999 ? O4 SO4 E 713s mALA~E 52 -5.17 0.82 112.72 -5.79 1.21 112.04 -4.96 -1.36 113.80 -4.63 -1.95 114.83 -5.62 0.01 113.85 -7.13 -0.14 113.82 2 0 9.32-999 ?-999 ?-999 ? O4 SO4 E 713 mALA~E 53 -4.76 -1.86 112.58 -5.08 -1.26 111.84 -2.74 -3.19 112.93 -2.30 -4.22 113.43 -4.15 -3.15 112.36 -4.13 -3.47 110.89 2 0 11.30-999 ?-999 ?-999 ? O4 SO4 E 713 mLEU~E 54 -2.02 -2.07 112.82 -2.50 -1.32 112.37 -0.71 -1.87 114.86 0.06 -2.51 115.58 -0.66 -1.99 113.34 0.07 -0.77 112.76 3 0 11.19-999 ?-999 ?-999 ? O4 SO4 E 713 mLEU~E 55 -1.62 -1.03 115.33 -2.18 -0.59 114.63 -2.22 -2.08 117.50 -1.75 -2.34 118.61 -1.79 -0.81 116.76 -2.79 0.33 116.98 3 0 11.98-999 ?-999 ?-999 ? O4 SO4 E 713 mSER~E 56 -3.10 -2.86 116.88 -3.39 -2.52 115.98 -2.46 -5.11 117.60 -1.94 -5.38 118.69 -3.59 -4.10 117.48 -4.70 -4.72 116.63 2 0 14.69-999 ?-999 ?-999 ? O4 SO4 E 713 mGLY~E 57 -2.09 -5.67 116.46 -2.59 -5.34 115.66 -1.31 -7.40 115.09 -0.51 -8.23 114.64 -1.04 -6.67 116.38-999.99-999.99-999.99 1 0 16.49-999 ?-999 ?-999 ? O4 SO4 E 713 mGLU.E 58 -2.46 -7.08 114.49 -2.99 -6.39 114.99 -1.79 -7.54 112.19 -1.66 -8.38 111.29 -2.90 -7.66 113.22 -4.14 -6.94 112.71 2 0 15.89-999 ?-999 ?-999 ? O4 SO4 E 713 mVAL.E 59 -0.99 -6.49 112.32 -1.23 -5.90 113.09 1.27 -5.70 112.25 1.06 -4.97 113.22 0.12 -6.21 111.42 -0.28 -5.14 110.39 3 0 14.60-999 ?-999 ?-999 ? O4 SO4 E 713 mASP.E 60 2.50 -6.05 111.87 2.54 -6.63 111.05 4.31 -4.36 112.07 5.03 -3.64 112.78 3.66 -5.61 112.63 4.71 -6.73 112.69 2 0 15.78-999 ?-999 ?-999 ? O4 SO4 E 713 mILE^E 61 4.07 -4.08 110.79 3.48 -4.73 110.32 3.72 -2.40 109.08 3.07 -3.18 108.39 4.65 -2.90 110.17 6.03 -3.22 109.57 3 0 13.68-999 ?-999 ?-999 ? O4 SO4 E 713 mALA^E 62 3.66 -1.08 108.93 4.24 -0.55 109.56 3.24 0.92 107.57 3.91 1.59 108.36 2.79 -0.49 107.93 1.36 -0.46 108.45 2 0 10.53-999 ?-999 ?-999 ? O4 SO4 E 713 mASN^E 63 2.90 1.36 106.37 2.39 0.72 105.80 2.10 3.63 106.32 1.18 3.85 105.54 3.26 2.71 105.97 3.60 2.76 104.47 2 0 9.11-999 ?-999 ?-999 ? O4 SO4 E 713 mVAL^E 64 2.15 4.16 107.54 2.96 3.89 108.07 1.46 6.51 107.79 2.60 6.84 107.45 1.12 5.05 108.04 0.91 4.83 109.54 3 0 5.78-999 ?-999 ?-999 ? O4 SO4 E 713 mSER^E 65 0.47 7.38 107.97 -0.40 6.97 108.25 1.51 9.40 108.87 1.62 8.84 109.96 0.67 8.81 107.76 -0.68 9.54 107.70 2 0 -4.39-999 ?-999 ?-999 ? O3 SO4 E 713s mALA~E 66 2.11 10.55 108.59 1.93 10.91 107.67 2.19 11.51 110.86 2.74 11.34 111.95 2.95 11.22 109.56 3.50 12.51 108.97 2 0 7.22-999 ?-999 ?-999 ? O3 SO4 E 713 mVAL~E 67 0.94 11.94 110.73 0.62 12.02 109.79 -0.05 11.03 112.76 0.07 11.10 113.98 0.13 12.26 111.89 -1.27 12.76 111.50 3 0 5.72-999 ?-999 ?-999 ? O1 SO4 E 713 mGLU~E 68 -0.33 9.90 112.11 -0.40 10.02 111.11 0.72 8.26 113.58 0.64 7.86 114.75 -0.52 8.63 112.78 -0.80 7.55 111.74 2 0 5.07-999 ?-999 ?-999 ? O1 SO4 E 713 mPHE~E 69 1.88 8.40 112.95 1.81 8.74 112.01 3.40 9.03 114.76 3.73 8.60 115.86 3.14 8.09 113.60 4.28 8.16 112.58 3 0 8.61-999 ?-999 ?-999 ? O1 SO4 E 713 mILE~E 70 3.24 10.33 114.53 2.97 10.56 113.59 2.58 11.05 116.81 3.07 11.05 117.93 3.47 11.30 115.58 3.24 12.74 115.05 3 0 10.01-999 ?-999 ?-999 ? O1 SO4 E 713 mARG~E 71 1.29 10.82 116.61 1.00 10.84 115.65 0.67 9.28 118.50 0.05 9.03 119.52 0.39 10.58 117.74 -1.08 10.56 117.29 2 0 9.52-999 ?-999 ?-999 ? O1 SO4 E 713 mHIS.E 72 1.59 8.46 118.00 2.01 8.77 117.14 3.44 7.02 118.77 3.93 5.90 118.83 1.93 7.21 118.68 1.31 6.02 117.95 3 0 11.31-999 ?-999 ?-999 ? O1 SO4 E 713 mALA.E 73 4.16 8.14 118.80 3.62 8.98 118.76 6.10 7.43 120.14 7.28 7.11 120.26 5.61 8.13 118.87 6.13 9.56 118.82 2 0 13.70-999 ?-999 ?-999 ? O1 SO4 E 713 mASP.E 74 5.18 7.18 121.07 4.26 7.49 120.84 5.70 5.02 122.10 6.70 4.44 122.53 5.54 6.52 122.32 4.47 6.79 123.39 2 0 16.42-999 ?-999 ?-999 ? O1 SO4 E 713 mTHR.E 75 4.74 4.41 121.42 4.00 5.01 121.11 5.32 2.59 119.79 5.69 1.43 119.57 4.78 2.97 121.17 3.38 2.33 121.32 2 0 16.16-999 ?-999 ?-999 ? O1 SO4 E 713 mLEU^E 76 5.36 3.55 118.87 5.05 4.44 119.18 7.16 3.89 117.16 7.54 4.94 117.68 5.82 3.27 117.52 4.79 3.73 116.50 3 0 14.14-999 ?-999 ?-999 ? O4 SO4 E 713 mALA^E 77 7.87 3.22 116.26 7.44 2.37 115.96 9.03 3.63 114.24 8.19 2.91 113.70 9.15 3.69 115.76 10.29 2.79 116.24 2 0 15.65-999 ?-999 ?-999 ? O4 SO4 E 713 mALA^E 78 9.88 4.40 113.55 10.51 4.93 114.11 11.21 4.04 111.53 12.24 4.30 112.14 9.86 4.43 112.10 9.49 5.83 111.63 2 0 14.79-999 ?-999 ?-999 ? O4 SO4 E 713 mLEU.E 79 11.19 3.39 110.37 10.29 3.19 110.00 13.18 4.33 109.52 12.56 5.38 109.33 12.44 3.01 109.72 12.17 2.33 108.38 3 0 13.24-999 ?-999 ?-999 ? O2 SO4 F 706 mPRO.E 80 14.51 4.31 109.57 14.91 3.41 109.73 15.51 6.03 107.98 15.77 7.22 107.78 15.29 5.54 109.40 16.61 5.19 110.08 3 0 11.97-999 ?-999 ?-999 ? O4 SO4 F 706 mASP.E 81 15.40 5.15 107.00 15.14 4.22 107.28 14.47 5.45 104.67 14.67 5.43 103.46 15.65 5.56 105.63 16.82 4.75 105.07 2 0 8.60-999 ?-999 ?-999 ? O4 SO4 F 706 mPHE.E 82 13.25 5.41 105.19 13.21 5.43 106.19 11.08 6.43 104.60 10.73 6.71 105.74 12.09 5.32 104.33 11.42 3.95 104.46 3 0 9.97-999 ?-999 ?-999 ? O3 SO4 F 706 mSER.E 83 10.61 7.06 103.53 10.96 6.74 102.65 8.90 8.40 102.43 9.27 7.94 101.35 9.66 8.13 103.69 10.40 9.41 104.07 2 0 12.23-999 ?-999 ?-999 ? O3 SO4 F 706 mVAL^E 84 7.81 9.16 102.58 7.62 9.39 103.54 6.88 11.08 101.82 6.06 11.49 102.65 6.98 9.61 101.48 5.57 8.98 101.48 3 0 12.07-999 ?-999 ?-999 ? O3 SO4 E 713 mALA^E 85 7.74 11.87 101.20 8.35 11.39 100.56 8.09 14.02 100.13 8.29 13.38 99.10 7.80 13.30 101.43 8.90 13.61 102.46 2 0 13.37-999 ?-999 ?-999 ? O3 SO4 E 713 mVAL^E 86 8.11 15.35 100.18 7.92 15.72 101.09 8.79 17.58 99.47 8.63 17.94 100.63 8.39 16.19 99.02 7.14 16.40 98.11 3 0 15.34-999 ?-999 ?-999 ? O3 SO4 E 705 mLEU.E 87 9.32 18.35 98.53 9.41 17.90 97.64 9.00 20.48 97.66 9.34 20.33 96.49 9.72 19.73 98.76 11.22 19.92 98.59 3 0 15.26-999 ?-999 ?-999 ? O3 SO4 E 705 mGLY.E 88 7.99 21.26 98.01 7.81 21.32 98.99 5.89 21.28 96.85 5.41 20.70 97.82 7.24 21.96 96.99-999.99-999.99-999.99 1 0 13.77-999 ?-999 ?-999 ? O3 SO4 E 705 mPRO.E 89 5.27 21.30 95.67 5.75 21.78 94.94 4.05 19.15 95.62 5.10 18.56 95.36 3.96 20.66 95.51 3.54 21.10 94.11 3 0 12.41-999 ?-999 ?-999 ? O3 SO4 E 705 mVAL.E 90 2.94 18.52 96.00 2.17 19.13 96.20 1.84 16.60 95.13 1.77 15.42 94.80 2.88 17.08 96.13 2.49 16.64 97.56 3 0 13.04-999 ?-999 ?-999 ? O3 SO4 E 705 mTYR.E 91 1.04 17.54 94.63 1.23 18.45 95.00 -1.14 16.31 94.05 -2.09 16.12 93.28 0.00 17.26 93.64 0.62 16.73 92.35 3 0 12.15-999 ?-999 ?-999 ? O3 SO4 E 705 mSER.E 92 -1.06 15.71 95.23 -0.25 15.93 95.77 -2.71 15.08 97.04 -3.34 14.22 97.64 -2.12 14.80 95.65 -1.64 13.35 95.55 2 0 12.81-999 ?-999 ?-999 ? O3 SO4 E 713 mVAL^E 93 -2.50 16.28 97.54 -1.92 16.87 96.97 -3.51 18.11 98.49 -2.78 19.07 98.75 -3.06 16.70 98.83 -2.01 16.76 99.95 3 0 11.09-999 ?-999 ?-999 ? O3 SO4 E 713 mASN^E 94 -4.70 18.21 97.90 -5.20 17.35 97.82 -6.51 20.01 98.01 -7.38 19.26 98.45 -5.22 19.48 97.43 -5.40 19.41 95.92 2 0 14.08-999 ?-999 ?-999 ? O3 SO4 E 713 mLEU^E 95 -6.62 21.33 97.96 -5.82 21.80 97.58 -8.40 22.71 97.18 -7.80 23.63 96.61 -7.81 22.03 98.41 -7.47 23.09 99.45 3 0 15.90-999 ?-999 ?-999 ? O3 SO4 E 713 mPHE^E 96 -9.56 22.25 96.75 -9.93 21.48 97.28 -11.17 23.91 96.11 -11.90 23.69 97.07 -10.23 22.82 95.59 -11.03 21.73 94.88 3 0 18.88-999 ?-999 ?-999 ? O3 SO4 E 713 mHIS^E 97 -11.14 25.09 95.50 -10.47 25.17 94.75 -12.46 27.11 94.81 -11.76 27.29 93.82 -12.02 26.17 95.93 -11.41 26.99 97.06 3 0 21.78-999 ?-999 ?-999 ? O2 SO4 E 713 mTHR.E 98 -13.64 27.70 94.99 -14.09 27.46 95.85 -14.21 30.05 94.53 -14.99 30.87 94.06 -14.21 28.62 94.02 -15.65 28.25 93.70 2 0 25.40-999 ?-999 ?-999 ? O2 SO4 E 713 mCYH.E 99 -13.35 30.34 95.50 -12.78 29.57 95.79 -11.93 31.78 96.81 -11.41 30.78 97.27 -13.25 31.68 96.06 -14.41 31.93 97.04 2 0 26.60-999 ?-999 ?-999 ? O2 SO4 E 713 mPRO~E 100 -11.37 32.99 96.92 -11.87 33.75 96.49 -10.17 32.49 99.00 -11.23 32.46 99.63 -10.10 33.14 97.63 -9.93 34.66 97.70 3 0 26.35-999 ?-999 ?-999 ? O3 SO4 E 713 mLEU~E 101 -9.04 31.97 99.47 -8.25 32.08 98.86 -9.63 32.04 101.93 -10.33 31.44 102.75 -8.98 31.30 100.76 -7.53 30.97 101.12 3 0 23.39-999 ?-999 ?-999 ? O3 SO4 E 713 mPRO~E 102 -9.42 33.37 102.03 -8.84 33.77 101.32 -11.53 34.15 103.10 -12.19 34.24 104.14 -10.01 34.13 103.13 -9.43 35.53 102.93 3 0 25.81-999 ?-999 ?-999 ? O3 SO4 E 713 mGLU~E 103 -12.09 34.06 101.90 -11.43 33.97 101.15 -14.15 32.69 101.80 -15.32 32.50 101.48 -13.53 34.08 101.71 -13.85 34.73 100.36 2 0 26.94-999 ?-999 ?-999 ? O2 SO4 E 713 mLEU~E 104 -13.35 31.72 102.23 -12.42 32.01 102.45 -14.74 30.29 103.58 -14.38 30.78 104.65 -13.83 30.35 102.36 -12.64 29.41 102.53 3 0 23.44-999 ?-999 ?-999 ? O2 SO4 E 713 mARG.E 105 -15.93 29.70 103.42 -16.09 29.34 102.51 -17.20 28.19 104.94 -17.50 27.93 106.10 -16.89 29.62 104.52 -18.19 30.33 104.14 2 0 23.61-999 ?-999 ?-999 ? O2 SO4 E 713 mARG^E 106 -17.14 27.26 103.99 -16.90 27.61 103.08 -16.58 24.94 103.40 -16.59 25.06 102.18 -17.41 25.86 104.29 -18.91 25.54 104.16 2 0 20.73-999 ?-999 ?-999 ? O2 SO4 E 713 mVAL^E 107 -15.88 24.02 104.05 -16.00 24.03 105.04 -15.36 21.64 103.66 -15.61 21.28 104.81 -15.00 23.08 103.37 -13.53 23.34 103.78 3 0 17.36-999 ?-999 ?-999 ? O2 SO4 E 713 mALA^E 108 -15.37 20.82 102.62 -15.14 21.26 101.75 -14.43 18.55 102.86 -13.47 18.72 102.10 -15.69 19.41 102.75 -16.52 18.96 101.54 2 0 15.17-999 ?-999 ?-999 ? O2 SO4 E 713 mLEU^E 109 -14.44 17.62 103.81 -15.28 17.60 104.35 -13.72 15.37 103.43 -14.34 14.54 104.08 -13.32 16.71 104.04 -13.07 16.58 105.53 3 0 11.36-999 ?-999 ?-999 ? O2 SO4 E 713 mTHR.E 110 -13.34 15.18 102.17 -12.80 15.94 101.80 -13.41 12.62 102.01 -14.31 11.78 102.07 -13.68 13.99 101.40 -13.01 14.04 100.00 2 0 11.25-999 ?-999 ?-999 ? O2 SO4 E 713 mSER.E 111 -12.18 12.37 102.44 -11.54 13.14 102.36 -11.65 11.10 104.49 -11.53 12.17 105.08 -11.83 11.06 102.99 -10.55 10.56 102.34 2 0 7.92-999 ?-999 ?-999 ? O2 SO4 E 713 mGLN.E 112 -11.64 9.92 105.11 -11.77 9.13 104.51 -9.91 9.93 106.72 -9.28 8.97 107.18 -11.43 9.84 106.54 -11.95 8.50 107.10 2 0 -5.73-999 ?-999 ?-999 ? O2 SO4 E 713s mSER~E 113 -9.34 11.07 106.36 -9.98 11.77 106.02 -7.47 12.27 107.49 -7.77 13.46 107.38 -7.90 11.27 106.44 -7.36 11.71 105.08 2 0 -3.33-999 ?-999 ?-999 ? O2 SO4 E 713s mALA~E 114 -6.75 11.81 108.50 -6.56 10.83 108.45 -5.11 13.54 109.09 -4.93 14.67 109.56 -6.28 12.69 109.57 -5.87 11.86 110.79 2 0 -3.73-999 ?-999 ?-999 ? O1 SO4 E 713s mMETE 115 -4.33 12.98 108.17 -4.62 12.07 107.90 -3.54 14.97 106.96 -2.98 16.03 107.27 -3.16 13.65 107.61 -2.50 12.75 106.58 2 0 -4.24-999 ?-999 ?-999 ? O3 SO4 E 713s mSER~E 116 -4.50 14.90 106.04 -4.86 13.97 105.90 -5.52 17.17 106.23 -5.06 18.32 106.16 -4.97 16.07 105.32 -6.04 15.65 104.31 2 0 7.00-999 ?-999 ?-999 ? O3 SO4 E 713 mVAL~E 117 -6.49 16.86 107.08 -6.78 15.90 107.07 -6.01 18.51 108.86 -6.02 19.73 109.07 -7.06 17.88 107.95 -8.23 17.33 108.83 3 0 8.93-999 ?-999 ?-999 ? O1 SO4 E 713 mALA~E 118 -5.11 17.70 109.41 -5.20 16.74 109.16 -3.24 19.28 109.59 -2.95 20.33 110.16 -4.09 18.23 110.30 -3.21 17.10 110.81 2 0 8.74-999 ?-999 ?-999 ? O1 SO4 E 713 mLEU~E 119 -2.85 19.01 108.35 -3.15 18.13 107.99 -2.88 21.16 107.25 -2.43 22.30 107.35 -2.03 19.96 107.62 -1.44 19.31 106.36 3 0 10.64-999 ?-999 ?-999 ? O3 SO4 E 713 mLEU~E 120 -4.12 20.90 106.86 -4.36 19.93 106.84 -5.29 22.94 107.62 -5.39 24.15 107.41 -5.04 21.97 106.48 -6.38 21.39 106.02 3 0 12.61-999 ?-999 ?-999 ? O3 SO4 E 713 mGLU~E 121 -5.41 22.41 108.84 -5.32 21.41 108.87 -4.44 24.10 110.35 -4.59 25.28 110.69 -5.65 23.25 110.01 -6.02 22.39 111.22 2 0 13.79-999 ?-999 ?-999 ? O1 SO4 E 713 mVAL~E 122 -3.26 23.51 110.27 -3.27 22.55 110.00 -1.94 25.48 109.64 -1.54 26.55 110.06 -2.05 24.27 110.57 -0.79 23.41 110.39 3 0 14.95-999 ?-999 ?-999 ? O1 SO4 E 713 mLEU~E 123 -2.32 25.27 108.38 -2.65 24.35 108.19 -3.37 27.36 107.57 -3.13 28.56 107.43 -2.26 26.33 107.38 -2.34 25.71 105.97 3 0 16.93-999 ?-999 ?-999 ? O3 SO4 E 713 mLEU~E 124 -4.57 26.91 107.92 -4.64 25.91 107.99 -5.42 28.63 109.42 -5.61 29.85 109.44 -5.68 27.83 108.15 -7.01 27.06 108.28 3 0 18.40-999 ?-999 ?-999 ? O1 SO4 E 713 mARG~E 125 -4.98 27.95 110.47 -4.88 26.97 110.31 -3.64 29.72 111.55 -3.81 30.83 112.04 -4.68 28.62 111.73 -4.16 27.60 112.75 2 0 19.22-999 ?-999 ?-999 ? O1 SO4 E 713 mGLN~E 126 -2.58 29.41 110.82 -2.58 28.48 110.46 -2.04 31.60 109.86 -1.62 32.72 110.15 -1.52 30.37 110.58 -0.41 29.73 109.74 2 0 21.05-999 ?-999 ?-999 ? O1 SO4 E 713 mLYS~E 127 -2.95 31.40 108.91 -3.19 30.44 108.78 -4.65 33.20 108.91 -5.22 34.16 108.42 -3.52 32.50 108.15 -4.07 32.00 106.82 2 0 23.02-999 ?-999 ?-999 ? O1 SO4 E 713 mGLY.E 128 -4.96 32.69 110.10 -4.43 31.90 110.38 -7.45 33.03 110.43 -8.38 33.65 110.92 -6.02 33.29 110.90-999.99-999.99-999.99 1 0 23.86-999 ?-999 ?-999 ? O1 SO4 E 713 mLEU.E 129 -7.61 32.10 109.49 -6.76 31.68 109.19 -9.62 30.67 109.79 -8.96 29.91 110.49 -8.93 31.75 108.94 -8.78 31.25 107.50 3 0 22.71-999 ?-999 ?-999 ? O1 SO4 E 713 mSER.E 130 -10.95 30.61 109.70 -11.36 31.27 109.08 -12.94 29.09 109.75 -14.03 29.06 110.33 -11.71 29.63 110.48 -12.18 30.25 111.81 2 0 21.44-999 ?-999 ?-999 ? O1 SO4 E 713 mPRO.E 131 -12.80 28.68 108.48 -11.89 28.75 108.08 -14.51 26.91 108.50 -13.75 26.22 109.18 -13.99 28.16 107.80 -13.49 27.88 106.39 3 0 20.82-999 ?-999 ?-999 ? O2 SO4 E 713 mVAL^E 132 -15.79 26.62 108.33 -16.31 27.26 107.77 -15.97 24.22 108.13 -15.95 24.28 106.90 -16.35 25.43 108.96 -17.90 25.52 109.07 3 0 19.53-999 ?-999 ?-999 ? O2 SO4 E 713 mLEU^E 133 -15.63 23.13 108.80 -15.65 23.23 109.79 -16.29 20.83 108.45 -16.67 20.66 109.60 -15.26 21.90 108.12 -13.86 21.45 108.58 3 0 15.96-999 ?-999 ?-999 ? O2 SO4 E 713 mGLU^E 134 -16.76 20.12 107.43 -16.38 20.37 106.54 -17.28 17.81 106.91 -16.62 17.88 105.88 -17.75 19.07 107.62 -19.12 19.47 107.03 2 0 15.56-999 ?-999 ?-999 ? O2 SO4 E 713 mARG^E 135 -17.62 16.66 107.47 -18.13 16.74 108.33 -18.15 15.27 105.62 -19.32 15.64 105.66 -17.27 15.39 106.86 -17.59 14.23 107.82 2 0 13.08-999 ?-999 ?-999 ? O2 SO4 E 713 mALA.E 136 -17.60 14.77 104.52 -16.63 14.53 104.61 -17.71 13.69 102.32 -16.52 13.39 102.45 -18.39 14.62 103.31 -18.64 15.97 102.67 2 0 14.42-999 ?-999 ?-999 ? O2 SO4 E 713 mGLU.E 137 -18.48 13.23 101.33 -19.42 13.56 101.36 -18.34 12.81 98.93 -19.40 13.42 98.73 -17.96 12.32 100.32 -18.54 10.92 100.53 2 0 14.58-999 ?-999 ?-999 ? O2 SO4 E 713 mGLY.E 138 -17.47 12.54 97.96 -16.66 12.04 98.25 -16.50 13.55 95.93 -15.47 13.73 96.58 -17.73 12.95 96.58-999.99-999.99-999.99 1 0 16.78-999 ?-999 ?-999 ? O2 SO4 E 713 mTHR~E 139 -16.58 13.84 94.64 -17.46 13.61 94.21 -15.43 15.90 94.35 -16.39 16.42 94.91 -15.46 14.44 93.94 -15.63 14.40 92.42 2 0 17.70-999 ?-999 ?-999 ? O2 SO4 E 713 mALA~E 140 -14.32 16.56 94.04 -13.61 16.03 93.59 -15.26 18.76 93.61 -15.95 19.60 94.19 -14.19 17.97 94.36 -12.81 18.47 93.98 2 0 18.17-999 ?-999 ?-999 ? O2 SO4 E 713 mGLU~E 141 -15.40 18.48 92.32 -14.79 17.75 91.99 -17.81 19.00 91.86 -18.59 19.96 91.80 -16.35 19.18 91.47 -16.15 18.79 90.01 2 0 21.91-999 ?-999 ?-999 ? O2 SO4 E 713 mSER~E 142 -18.19 17.80 92.27 -17.48 17.09 92.28 -19.85 18.27 93.99 -20.85 18.98 94.13 -19.58 17.58 92.66 -19.89 16.08 92.77 2 0 22.14-999 ?-999 ?-999 ? O2 SO4 E 713 mLEU~E 143 -18.96 18.08 94.96 -18.19 17.49 94.73 -19.15 20.22 96.13 -19.90 20.92 96.82 -19.15 18.70 96.27 -18.07 18.24 97.25 3 0 20.08-999 ?-999 ?-999 ? O2 SO4 E 713 mLEU~E 144 -18.32 20.73 95.23 -17.78 20.05 94.74 -19.54 22.64 94.35 -19.94 23.80 94.50 -18.23 22.16 94.99 -17.06 22.45 94.06 3 0 22.14-999 ?-999 ?-999 ? O2 SO4 E 713 mALA~E 145 -20.20 21.72 93.65 -19.75 20.82 93.62 -22.60 21.99 93.99 -23.70 22.48 93.71 -21.47 22.01 92.98 -21.73 21.00 91.86 2 0 25.14-999 ?-999 ?-999 ? O2 SO4 E 713 mALA~E 146 -22.34 21.37 95.14 -21.44 20.95 95.20 -23.04 22.62 96.99 -22.77 23.65 96.38 -23.33 21.33 96.21 -23.13 20.10 97.09 2 0 24.30-999 ?-999 ?-999 ? O2 SO4 E 713 mGLY.E 147 -23.05 22.57 98.31 -23.22 21.67 98.72 -21.45 24.07 99.62 -21.36 24.64 100.72 -22.82 23.80 99.03-999.99-999.99-999.99 1 0 24.14-999 ?-999 ?-999 ? O2 SO4 E 713 mTYR.E 148 -20.38 23.71 98.92 -20.56 23.28 98.04 -18.16 24.89 98.69 -18.11 24.83 97.46 -19.05 23.94 99.47 -18.31 22.62 99.65 3 0 21.59-999 ?-999 ?-999 ? O2 SO4 E 713 mASP.E 149 -17.46 25.76 99.42 -17.64 25.70 100.40 -15.26 25.96 98.48 -14.68 26.15 97.41 -16.53 26.72 98.84 -16.14 27.79 99.86 2 0 22.54-999 ?-999 ?-999 ? O2 SO4 E 713 mGLY^E 150 -14.84 25.11 99.40 -15.40 25.07 100.23 -13.89 22.86 99.48 -14.86 22.50 100.14 -13.65 24.33 99.20-999.99-999.99-999.99 1 0 19.23-999 ?-999 ?-999 ? O2 SO4 E 713 mVAL^E 151 -12.99 22.02 98.97 -12.26 22.48 98.47 -11.65 20.06 99.26 -10.82 20.31 98.39 -13.07 20.58 99.15 -13.72 19.90 97.93 3 0 16.16-999 ?-999 ?-999 ? O2 SO4 E 713 mLEU^E 152 -11.38 19.33 100.33 -12.16 19.20 100.95 -10.02 17.34 100.04 -10.91 16.55 100.32 -10.06 18.77 100.56 -9.73 18.79 102.06 3 0 12.87-999 ?-999 ?-999 ? O2 SO4 E 713 mARG^E 153 -9.01 17.01 99.25 -8.37 17.76 99.07 -7.43 15.20 98.82 -6.49 16.01 98.74 -8.87 15.66 98.70 -9.32 15.63 97.24 2 0 11.68-999 ?-999 ?-999 ? O2 SO4 E 713 mILE^E 154 -7.25 13.90 99.03 -8.09 13.36 99.05 -5.81 12.01 98.48 -6.78 11.26 98.42 -5.92 13.34 99.20 -5.63 13.14 100.71 3 0 9.18-999 ?-999 ?-999 ? O3 SO4 E 713 mGLY~E 155 -4.64 11.71 97.94 -3.93 12.41 98.03 -4.64 10.49 95.76 -4.72 11.56 95.18 -4.44 10.44 97.26-999.99-999.99-999.99 1 0 10.02-999 ?-999 ?-999 ? O3 SO4 E 713 mASP~E 156 -4.72 9.32 95.14 -4.65 8.52 95.73 -6.11 10.02 93.19 -6.05 10.61 92.12 -4.91 9.24 93.70 -5.00 7.79 93.23 2 0 13.56-999 ?-999 ?-999 ? O3 SO4 E 713 mASP~E 157 -7.21 10.01 93.93 -7.17 9.48 94.78 -8.02 12.24 93.39 -8.45 12.95 92.49 -8.37 10.77 93.47 -9.57 10.57 94.39 2 0 14.58-999 ?-999 ?-999 ? O3 SO4 E 713 mALA~E 158 -7.22 12.69 94.36 -6.95 12.00 95.03 -5.89 14.40 93.23 -5.92 15.52 92.72 -6.79 14.07 94.41 -6.06 14.34 95.73 2 0 13.95-999 ?-999 ?-999 ? O3 SO4 E 713 mLEU~E 159 -5.09 13.44 92.78 -5.15 12.57 93.27 -4.99 13.79 90.33 -4.76 14.68 89.52 -4.21 13.68 91.64 -3.17 12.57 91.53 3 0 14.41-999 ?-999 ?-999 ? O3 SO4 E 705 mARG~E 160 -5.94 12.86 90.15 -6.01 12.21 90.90 -7.63 14.08 88.79 -7.68 14.67 87.70 -6.77 12.82 88.96 -7.69 11.60 89.01 2 0 15.67-999 ?-999 ?-999 ? O3 SO4 E 705 mGLU~E 161 -8.29 14.50 89.87 -8.14 13.95 90.69 -8.39 16.97 89.63 -8.91 17.94 89.08 -9.16 15.67 89.81 -10.06 15.72 91.04 2 0 17.51-999 ?-999 ?-999 ? O3 SO4 E 705 mTRP~E 162 -7.14 16.97 90.08 -6.85 16.13 90.53 -6.03 18.25 88.41 -6.12 19.33 87.82 -6.30 18.14 89.91 -4.98 17.95 90.66 3 0 14.75-999 ?-999 ?-999 ? O3 SO4 E 705 mTYR~E 163 -5.70 17.12 87.80 -5.65 16.31 88.38 -6.69 17.42 85.59 -6.61 17.98 84.50 -5.43 17.12 86.38 -4.87 15.78 85.93 3 0 12.85-999 ?-999 ?-999 ? O3 SO4 E 705 mGLY~E 164 -7.84 17.04 86.12 -7.78 16.57 87.00 -9.36 18.81 85.35 -9.78 19.32 84.31 -9.09 17.31 85.43-999.99-999.99-999.99 1 0 16.31-999 ?-999 ?-999 ? O3 SO4 E 705 mVAL~E 165 -9.13 19.52 86.44 -8.78 18.99 87.21 -8.27 21.66 85.69 -8.53 22.28 84.67 -9.35 20.96 86.48 -9.33 21.49 87.92 3 0 16.97-999 ?-999 ?-999 ? O3 SO4 E 705 mVAL~E 166 -7.04 21.56 86.18 -6.97 21.04 87.04 -5.55 21.30 84.32 -5.91 20.12 84.29 -5.91 22.17 85.52 -4.70 22.24 86.45 3 0 13.83-999 ?-999 ?-999 ? O3 SO4 E 705 mGLY.E 167 -4.87 21.86 83.33 -4.63 22.82 83.45 -5.62 20.95 81.16 -6.63 21.69 81.31 -4.52 21.06 82.17-999.99-999.99-999.99 1 0 12.18-999 ?-999 ?-999 ? O3 SO4 E 705 mPRO.E 168 -5.55 20.08 80.15 -6.38 20.16 79.59 -3.10 19.64 79.66 -2.85 20.85 79.65 -4.52 19.11 79.77 -5.02 18.57 78.43 3 0 12.18-999 ?-999 ?-999 ? O2 SO4 E 705 mLEU.E 169 -2.16 18.71 79.56 -2.50 17.77 79.56 -0.41 18.93 77.96 -1.19 18.40 77.18 -0.75 19.03 79.45 0.05 18.02 80.27 3 0 8.75-999 ?-999 ?-999 ? O2 SO4 E 705 mTHR.E 170 0.74 19.48 77.56 1.27 19.91 78.29 2.67 19.21 76.05 3.42 19.53 76.96 1.16 19.43 76.16 0.77 20.72 75.40 2 0 8.97-999 ?-999 ?-999 ? O4 SO4 E 705 mPRO.E 171 3.13 18.66 74.91 2.41 18.46 74.25 5.56 19.43 75.14 6.50 19.09 75.86 4.55 18.38 74.65 4.57 18.21 73.13 3 0 7.90-999 ?-999 ?-999 ? O4 SO4 E 705 mGLU.E 172 5.37 20.69 74.75 4.56 20.84 74.17 6.00 22.27 76.57 6.85 22.92 77.18 6.29 21.75 75.16 6.26 22.92 74.18 2 0 7.62-999 ?-999 ?-999 ? O4 SO4 E 705 mARG.E 173 4.80 21.99 77.07 4.20 21.47 76.46 5.03 21.51 79.46 5.16 20.31 79.26 4.42 22.42 78.40 2.90 22.45 78.55 2 0 6.47-999 ?-999 ?-999 ? O4 SO4 E 705 mTHR~E 174 5.41 22.11 80.58 5.27 23.10 80.60 4.99 21.32 82.82 4.37 22.34 83.15 6.00 21.36 81.68 7.33 22.01 82.15 2 0 -3.75-999 ?-999 ?-999 ? O4 SO4 E 705s mMETE 175 4.80 20.14 83.40 5.35 19.40 83.02 4.19 20.95 85.61 3.29 21.46 86.29 3.87 19.98 84.49 3.94 18.55 85.02 2 0 -3.92-999 ?-999 ?-999 ? O3 SO4 E 705s mTHR~E 176 5.48 21.19 85.79 6.07 20.70 85.15 5.52 23.53 86.59 5.72 24.39 87.45 5.98 22.08 86.83 7.53 21.99 86.88 2 0 5.25-999 ?-999 ?-999 ? O3 SO4 E 705 mSER~E 177 4.91 23.78 85.44 4.81 22.98 84.84 3.09 25.02 84.38 2.99 25.28 83.18 4.42 25.11 85.10 5.44 25.83 84.22 2 0 7.79-999 ?-999 ?-999 ? O3 SO4 E 705 mLEU~E 178 2.07 24.65 85.14 2.31 24.51 86.10 -0.19 25.39 85.43 0.11 25.70 86.58 0.73 24.47 84.61 0.35 23.00 84.80 3 0 9.20-999 ?-999 ?-999 ? O3 SO4 E 705 mPRO.E 179 -1.31 25.84 84.85 -1.48 25.55 83.91 -2.66 26.09 86.93 -2.67 24.87 87.07 -2.18 26.73 85.63 -3.33 27.02 84.67 3 0 12.95-999 ?-999 ?-999 ? O3 SO4 E 705 mHIS.E 180 -3.05 26.92 87.89 -2.96 27.89 87.67 -5.05 26.56 89.21 -5.68 26.20 90.20 -3.54 26.43 89.17 -2.94 27.21 90.33 3 0 14.66-999 ?-999 ?-999 ? O3 SO4 E 705 mTHR^E 181 -5.62 27.07 88.13 -4.99 27.30 87.39 -7.62 26.77 86.77 -6.94 26.80 85.74 -7.06 27.26 88.08 -7.42 28.75 88.25 2 0 17.51-999 ?-999 ?-999 ? O3 SO4 E 705 mGLY^E 182 -8.86 26.32 86.81 -9.30 26.35 87.71 -11.01 25.81 85.86 -11.46 25.37 86.91 -9.52 25.83 85.61-999.99-999.99-999.99 1 0 18.52-999 ?-999 ?-999 ? O3 SO4 E 705 mARG.E 183 -11.77 26.31 84.88 -11.25 26.64 84.09 -13.67 26.94 86.31 -14.57 26.42 86.97 -13.22 26.35 84.98 -13.80 24.94 84.79 2 0 22.06-999 ?-999 ?-999 ? O3 SO4 E 705 mGLY.E 184 -13.04 28.04 86.70 -12.32 28.36 86.08 -12.89 28.04 89.19 -13.08 28.57 90.29 -13.39 28.71 87.93-999.99-999.99-999.99 1 0 23.55-999 ?-999 ?-999 ? O3 SO4 E 705 mILE^E 185 -12.26 26.88 89.06 -12.15 26.56 88.12 -10.27 26.38 90.44 -9.48 26.31 89.50 -11.76 26.18 90.23 -12.03 24.66 90.13 3 0 21.59-999 ?-999 ?-999 ? O3 SO4 E 705 mTHR^E 186 -9.89 26.65 91.68 -10.64 26.72 92.34 -8.02 25.63 92.83 -8.74 25.15 93.71 -8.49 26.83 92.01 -8.27 28.10 92.82 2 0 19.76-999 ?-999 ?-999 ? O3 SO4 E 705 mVAL^E 187 -6.83 25.14 92.51 -6.37 25.60 91.76 -5.09 24.50 94.04 -4.11 24.99 93.49 -6.28 24.01 93.24 -5.80 22.89 92.30 3 0 17.48-999 ?-999 ?-999 ? O3 SO4 E 705 mTHR^E 188 -5.20 24.40 95.35 -6.06 24.00 95.68 -3.42 23.60 96.75 -4.04 22.76 97.39 -4.12 24.83 96.22 -4.67 25.67 97.37 2 0 18.11-999 ?-999 ?-999 ? O3 SO4 E 705 mASP^E 189 -2.14 23.50 96.44 -1.77 24.25 95.89 -0.87 22.61 98.29 -0.07 23.51 98.54 -1.34 22.36 96.87 -0.14 22.18 95.95 2 0 16.18-999 ?-999 ?-999 ? O3 SO4 E 705 mLEU~E 190 -1.37 21.81 99.23 -1.99 21.11 98.89 0.50 21.81 100.91 1.02 22.43 101.84 -1.00 21.97 100.63 -1.79 21.00 101.50 3 0 14.38-999 ?-999 ?-999 ? O3 SO4 E 713 mALA~E 191 1.18 20.99 100.12 0.65 20.54 99.41 3.31 22.10 99.92 4.28 22.52 100.54 2.61 20.81 100.34 3.12 19.63 99.53 2 0 14.66-999 ?-999 ?-999 ? O3 SO4 E 713 mGLN~E 192 2.79 22.73 98.87 2.00 22.27 98.46 3.10 25.07 99.43 3.97 25.92 99.67 3.34 23.98 98.38 2.69 24.37 97.05 2 0 16.21-999 ?-999 ?-999 ? O3 SO4 E 705 mGLU~E 193 1.93 25.05 100.06 1.31 24.32 99.77 2.62 25.88 102.21 3.16 26.85 102.73 1.62 26.05 101.07 0.19 25.87 101.60 2 0 18.45-999 ?-999 ?-999 ? O3 SO4 E 713 mTRP~E 194 2.87 24.63 102.58 2.36 23.93 102.07 5.21 24.85 103.34 5.94 25.27 104.23 3.80 24.33 103.65 3.84 22.83 103.89 3 0 17.01-999 ?-999 ?-999 ? O3 SO4 E 713 mPHE~E 195 5.59 24.80 102.07 4.93 24.42 101.43 6.95 26.81 101.84 7.90 27.38 102.39 6.91 25.29 101.70 7.28 24.93 100.26 3 0 19.33-999 ?-999 ?-999 ? O3 SO4 E 705 mASP~E 196 5.93 27.47 101.31 5.24 26.91 100.85 5.92 29.33 102.87 6.44 30.40 103.20 5.87 28.91 101.41 4.60 29.44 100.76 2 0 20.77-999 ?-999 ?-999 ? O3 SO4 E 705 mLEU~E 197 5.39 28.49 103.76 5.02 27.64 103.37 6.68 28.49 105.91 7.17 29.28 106.73 5.39 28.82 105.17 4.23 28.11 105.88 3 0 21.46-999 ?-999 ?-999 ? O3 SO4 E 713 mTHR~E 198 7.25 27.32 105.63 6.80 26.78 104.92 9.72 26.89 105.49 10.83 26.93 106.04 8.45 26.91 106.34 8.27 25.51 106.93 2 0 21.25-999 ?-999 ?-999 ? O3 SO4 E 713 mGLY~E 199 9.55 26.82 104.17 8.60 26.81 103.87 11.36 25.38 103.34 12.47 25.20 102.84 10.69 26.75 103.28-999.99-999.99-999.99 1 0 21.65-999 ?-999 ?-999 ? O3 SO4 E 705 mHIS.E 200 10.67 24.42 103.94 9.77 24.71 104.26 10.29 21.99 103.49 9.18 22.28 103.04 11.18 23.06 104.12 11.30 22.78 105.61 3 0 20.35-999 ?-999 ?-999 ? O3 SO4 E 713 mPRO.E 201 10.77 20.74 103.44 11.69 20.61 103.83 8.89 19.25 103.84 8.90 19.68 105.00 9.96 19.68 102.85 10.97 18.54 102.62 3 0 17.56-999 ?-999 ?-999 ? O3 SO4 E 713 mPHE^E 202 7.96 18.42 103.38 8.03 18.20 102.41 6.95 16.38 104.11 7.02 15.87 102.99 6.93 17.89 104.25 5.53 18.40 103.88 3 0 13.84-999 ?-999 ?-999 ? O3 SO4 E 713 mTHR^E 203 6.91 15.67 105.23 6.88 16.22 106.06 5.47 13.77 105.48 4.94 14.03 106.56 6.91 14.21 105.21 7.84 13.61 106.30 2 0 11.74-999 ?-999 ?-999 ? O3 SO4 E 713 mPHE^E 204 4.86 13.12 104.50 5.42 12.97 103.69 3.27 11.28 105.24 2.22 11.02 105.83 3.47 12.66 104.62 2.80 12.70 103.24 3 0 8.22-999 ?-999 ?-999 ? O3 SO4 E 713 mALA^E 205 4.26 10.40 105.10 5.06 10.74 104.60 5.49 8.42 105.94 6.52 8.85 105.42 4.15 9.06 105.64 3.38 8.18 104.67 2 0 7.95-999 ?-999 ?-999 ? O3 SO4 E 713 mVAL^E 206 5.46 7.39 106.78 4.55 7.18 107.12 6.30 5.18 107.33 5.14 4.80 107.23 6.66 6.65 107.15 7.26 7.18 108.47 3 0 10.68-999 ?-999 ?-999 ? O3 SO4 E 713 mTRP^E 207 7.31 4.35 107.57 8.21 4.80 107.58 7.33 2.67 109.28 8.45 2.44 109.74 7.13 2.92 107.79 8.13 2.12 106.95 3 0 12.15-999 ?-999 ?-999 ? O4 SO4 E 713 mALA^E 208 6.23 2.73 110.02 5.40 2.92 109.50 5.98 1.11 111.92 5.26 0.36 111.26 6.25 2.55 111.47 5.24 3.49 112.12 2 0 11.89-999 ?-999 ?-999 ? O4 SO4 E 713 mTYR^E 209 6.56 0.76 113.06 7.10 1.49 113.47 6.47 -0.41 115.18 7.01 0.58 115.68 6.42 -0.56 113.65 7.57 -1.46 113.19 3 0 14.25-999 ?-999 ?-999 ? O4 SO4 E 713 mARG^E 210 5.90 -1.37 115.90 5.49 -2.11 115.37 7.34 -1.42 117.87 8.04 -2.38 117.55 5.91 -1.31 117.36 5.06 -2.44 117.95 2 0 16.06-999 ?-999 ?-999 ? O4 SO4 E 713 mLYS.E 211 7.76 -0.44 118.66 7.08 0.27 118.83 9.58 -1.78 119.76 10.77 -2.10 119.72 9.12 -0.43 119.21 9.22 0.62 120.32 2 0 18.83-999 ?-999 ?-999 ? O4 SO4 E 713 mASP.E 212 8.64 -2.57 120.27 7.72 -2.20 120.22 8.97 -5.02 119.85 9.17 -6.17 120.23 8.96 -3.87 120.85 7.96 -4.20 121.97 2 0 21.32-999 ?-999 ?-999 ? O4 SO4 E 713 mASN.E 213 8.74 -4.71 118.58 8.61 -3.74 118.40 9.35 -5.27 116.25 8.69 -5.20 115.21 8.71 -5.75 117.55 7.26 -6.18 117.32 2 0 20.56-999 ?-999 ?-999 ? O4 SO4 E 713 mPRO.E 214 10.65 -4.93 116.29 11.05 -5.04 117.20 11.29 -5.36 113.92 10.99 -6.55 114.06 11.41 -4.45 115.14 12.85 -4.41 115.67 3 0 19.41-999 ?-999 ?-999 ? O2 SO4 F 706 mPRO.E 215 11.50 -4.82 112.72 11.73 -3.85 112.73 12.69 -6.40 111.21 13.79 -5.94 111.53 11.40 -5.61 111.49 11.13 -4.55 110.43 3 0 17.01-999 ?-999 ?-999 ? O2 SO4 F 706 mPRO~E 216 12.56 -7.59 110.60 11.61 -7.83 110.40 14.56 -7.94 109.14 14.07 -7.61 108.07 13.69 -8.46 110.27 13.01 -9.78 109.91 3 0 16.63-999 ?-999 ?-999 ? O2 SO4 F 706 mALA~E 217 15.86 -7.87 109.40 16.11 -8.18 110.32 16.50 -7.78 106.99 16.58 -6.96 106.08 16.84 -7.39 108.43 18.23 -7.89 108.80 2 0 13.65-999 ?-999 ?-999 ? O2 SO4 F 706 mALA~E 218 16.11 -9.04 106.80 16.07 -9.60 107.62 14.75 -8.62 104.78 14.94 -8.21 103.62 15.78 -9.52 105.46 15.27 -10.95 105.54 2 0 13.86-999 ?-999 ?-999 ? O2 SO4 F 706 mLEU~E 219 13.67 -8.31 105.48 13.63 -8.70 106.40 13.18 -6.06 104.61 12.83 -5.47 103.59 12.63 -7.45 104.91 11.44 -7.33 105.86 3 0 13.42-999 ?-999 ?-999 ? O2 SO4 F 706 mLEU~E 220 14.03 -5.54 105.49 14.24 -6.12 106.28 15.44 -4.17 104.01 15.44 -3.18 103.29 14.60 -4.21 105.27 15.44 -3.76 106.47 3 0 10.40-999 ?-999 ?-999 ? O2 SO4 F 706 mGLN~E 221 16.17 -5.25 103.76 16.08 -5.99 104.43 16.13 -5.51 101.33 16.36 -4.88 100.30 17.01 -5.32 102.57 18.00 -6.48 102.69 2 0 8.69-999 ?-999 ?-999 ? O2 SO4 F 706 mALA~E 222 15.13 -6.38 101.44 15.06 -6.82 102.34 13.49 -5.37 99.91 13.15 -5.20 98.74 14.23 -6.64 100.34 13.22 -7.72 100.74 2 0 10.55-999 ?-999 ?-999 ? O2 SO4 F 706 mMETE 223 13.25 -4.48 100.87 13.57 -4.74 101.78 13.49 -2.28 99.85 13.06 -1.56 98.94 12.56 -3.23 100.58 12.06 -2.60 101.87 2 0 9.37-999 ?-999 ?-999 ? O2 SO4 F 706 mARG~E 224 14.76 -2.28 100.23 14.96 -2.91 100.98 16.07 -1.90 98.19 16.45 -1.12 97.33 15.74 -1.41 99.60 16.99 -1.35 100.48 2 0 5.62-999 ?-999 ?-999 ? O2 SO4 F 706 mGLU~E 225 15.90 -3.20 97.96 15.60 -3.73 98.76 15.07 -3.24 95.74 15.33 -2.75 94.63 16.15 -3.79 96.65 15.98 -5.31 96.68 2 0 7.43-999 ?-999 ?-999 ? O2 SO4 F 706 mALA~E 226 13.83 -3.36 96.21 13.77 -3.77 97.12 12.77 -1.44 95.10 12.56 -1.06 93.94 12.67 -2.91 95.46 11.40 -3.18 96.25 2 0 9.15-999 ?-999 ?-999 ? O3 SO4 F 706 mARG~E 227 13.09 -0.61 96.08 13.24 -1.03 96.98 14.22 1.12 94.71 13.92 1.90 93.80 13.22 0.82 95.83 13.60 1.56 97.12 2 0 6.56-999 ?-999 ?-999 ? O3 SO4 F 706 mARG~E 228 15.41 0.52 94.77 15.55 -0.08 95.55 15.79 0.42 92.35 15.96 1.17 91.38 16.38 0.76 93.71 17.65 -0.06 93.93 2 0 -5.28-999 ?-999 ?-999 ? O3 SO4 F 706s mARG~E 229 15.09 -0.70 92.26 15.02 -1.22 93.11 13.45 -0.09 90.51 13.51 0.35 89.36 14.48 -1.11 91.00 13.83 -2.50 91.13 2 0 9.09-999 ?-999 ?-999 ? O3 SO4 F 706 mGLY~E 230 12.54 0.30 91.40 12.60 -0.13 92.30 12.13 2.59 90.54 11.82 3.05 89.44 11.53 1.29 91.04-999.99-999.99-999.99 1 0 10.11-999 ?-999 ?-999 ? O3 SO4 F 706 mILE~E 231 13.01 3.18 91.36 13.17 2.70 92.21 14.48 4.30 89.71 14.60 5.27 88.94 13.67 4.44 91.00 14.60 4.90 92.15 3 0 8.49-999 ?-999 ?-999 ? O3 SO4 F 706 mGLY~E 232 15.01 3.11 89.46 14.84 2.41 90.14 14.98 2.69 86.98 15.52 2.81 85.88 15.80 2.90 88.25-999.99-999.99-999.99 1 0 9.79-999 ?-999 ?-999 ? O3 SO4 F 706 mHIS~E 233 13.69 2.40 87.14 13.39 2.35 88.09 11.45 2.86 86.15 10.38 2.27 86.00 12.81 2.16 85.99 12.63 0.65 85.79 3 0 13.13-999 ?-999 ?-999 ? O3 SO4 F 706 mLEU~E 234 11.53 4.16 86.45 12.47 4.49 86.50 9.32 5.02 85.54 8.13 5.16 85.81 10.36 5.00 86.67 10.83 6.43 86.95 3 0 12.27-999 ?-999 ?-999 ? O1 SO4 E 705 mALA~E 235 9.76 4.88 84.29 10.75 4.78 84.19 7.92 3.65 83.21 6.71 3.74 82.96 8.81 4.90 83.18 9.54 4.99 81.85 2 0 11.45-999 ?-999 ?-999 ? O2 SO4 E 705 mGLU~E 236 8.52 2.50 83.51 9.50 2.56 83.69 6.82 1.31 84.78 5.65 0.93 84.69 7.74 1.26 83.57 8.66 0.04 83.67 2 0 14.99-999 ?-999 ?-999 ? O2 SO4 E 705 mVAL~E 237 7.34 1.79 85.90 8.30 2.07 85.84 5.31 2.77 86.87 4.20 2.42 87.27 6.53 1.88 87.11 7.35 2.45 88.30 3 0 15.11-999 ?-999 ?-999 ? O2 SO4 E 705 mSER~E 238 5.52 3.89 86.20 6.46 4.04 85.92 3.30 4.26 85.08 2.13 4.48 85.38 4.44 4.83 85.92 4.99 6.06 85.22 2 0 12.21-999 ?-999 ?-999 ? O2 SO4 E 705 mGLN~E 239 3.65 3.53 84.03 4.64 3.41 83.93 1.40 2.35 83.69 0.31 2.89 83.48 2.67 2.95 83.12 3.34 1.91 82.24 2 0 13.95-999 ?-999 ?-999 ? O2 SO4 E 705 mARG~E 240 1.53 1.24 84.40 2.47 0.90 84.51 -0.52 1.52 85.78 -1.75 1.52 85.64 0.36 0.58 84.96 0.77 -0.63 85.80 2 0 17.18-999 ?-999 ?-999 ? O2 SO4 E 705 mHIS~E 241 0.10 2.32 86.64 1.10 2.23 86.65 -1.29 4.36 86.64 -2.40 4.81 86.94 -0.65 3.25 87.47 0.28 3.81 88.54 3 0 15.93-999 ?-999 ?-999 ? O2 SO4 E 705 mALA~E 242 -0.60 4.79 85.58 0.29 4.36 85.46 -2.38 5.26 84.02 -3.40 5.93 83.89 -1.14 5.82 84.71 -0.10 6.24 83.67 2 0 13.42-999 ?-999 ?-999 ? O2 SO4 E 705 mGLU~E 243 -2.28 4.01 83.57 -1.40 3.58 83.72 -4.58 3.23 83.86 -5.68 3.66 83.54 -3.40 3.37 82.91 -2.97 1.99 82.40 2 0 16.53-999 ?-999 ?-999 ? O2 SO4 E 705 mLYS~E 244 -4.35 2.65 85.03 -3.40 2.36 85.17 -6.00 3.82 86.47 -7.16 3.87 86.89 -5.42 2.48 86.00 -4.93 1.66 87.21 2 0 18.89-999 ?-999 ?-999 ? O2 SO4 E 705 mLEU~E 245 -5.22 4.89 86.38 -4.31 4.72 86.00 -6.24 7.07 85.69 -6.77 8.16 85.93 -5.70 6.20 86.82 -4.57 6.96 87.54 3 0 16.81-999 ?-999 ?-999 ? O2 SO4 E 705 mGLY~E 246 -6.12 6.60 84.46 -5.68 5.71 84.38 -5.80 8.66 83.15 -6.35 9.68 82.75 -6.60 7.38 83.33-999.99-999.99-999.99 1 0 16.26-999 ?-999 ?-999 ? O2 SO4 E 705 mLEU.E 247 -4.51 8.61 83.44 -4.19 7.72 83.75 -2.49 9.58 82.36 -2.09 8.45 82.08 -3.66 9.80 83.31 -3.09 10.21 84.67 3 0 12.50-999 ?-999 ?-999 ? O2 SO4 E 705 mPRO~E 248 -1.93 10.68 81.83 -2.34 11.55 82.09 0.40 9.94 81.71 0.56 10.20 82.90 -0.79 10.53 80.92 -0.53 11.97 80.47 3 0 9.74-999 ?-999 ?-999 ? O2 SO4 E 705 mGLU~E 249 1.21 9.14 81.03 0.96 9.00 80.08 3.29 9.58 82.26 3.88 9.37 83.32 2.37 8.52 81.67 3.14 7.66 80.66 2 0 8.98-999 ?-999 ?-999 ? O2 SO4 E 705 mARG~E 250 3.41 10.72 81.57 2.86 10.78 80.74 3.83 12.44 83.34 4.64 12.89 84.14 4.31 11.76 82.06 4.55 12.80 80.97 2 0 -5.19-999 ?-999 ?-999 ? O2 SO4 E 705s mVAL~E 251 2.52 12.52 83.54 1.95 12.13 82.81 2.40 12.26 85.95 2.89 12.77 86.97 2.00 13.13 84.75 0.46 13.28 84.70 3 0 6.41-999 ?-999 ?-999 ? O2 SO4 E 705 mVAL~E 252 2.20 10.95 85.82 1.80 10.68 84.94 4.06 9.96 87.05 4.59 9.88 88.17 2.54 10.02 86.88 1.99 8.59 86.57 3 0 8.93-999 ?-999 ?-999 ? O2 SO4 E 705 mGLN~E 253 4.78 10.02 85.93 4.26 10.12 85.08 6.81 11.10 86.81 7.62 10.89 87.72 6.23 9.95 86.01 6.88 9.91 84.62 2 0 7.33-999 ?-999 ?-999 ? O2 SO4 E 705 mHIS~E 254 6.42 12.33 86.49 5.77 12.39 85.73 6.51 13.35 88.70 7.31 13.60 89.61 6.94 13.46 87.23 6.45 14.79 86.65 3 0 5.60-999 ?-999 ?-999 ? O1 SO4 E 705 mTYR~E 255 5.25 12.97 88.90 4.74 12.81 88.05 5.58 11.91 91.11 5.88 12.27 92.26 4.67 12.79 90.23 3.28 12.15 90.08 3 0 8.56-999 ?-999 ?-999 ? O3 SO4 E 705 mLEU~E 256 6.01 10.77 90.58 5.71 10.60 89.64 8.28 10.42 91.53 8.90 10.27 92.59 6.87 9.88 91.35 6.91 8.49 90.69 3 0 10.85-999 ?-999 ?-999 ? O1 SO4 E 705 mTRP~E 257 8.78 11.07 90.50 8.18 11.14 89.71 10.20 12.76 91.59 11.26 13.02 92.16 10.11 11.64 90.55 10.48 12.18 89.17 3 0 8.94-999 ?-999 ?-999 ? O1 SO4 E 705 mASN~E 258 9.07 13.39 91.84 8.28 13.05 91.33 9.05 14.05 94.25 9.26 14.86 95.14 9.00 14.49 92.78 7.73 15.29 92.48 2 0 9.76-999 ?-999 ?-999 ? O3 SO4 E 705 mPHE.E 259 8.87 12.76 94.50 8.73 12.19 93.70 10.27 11.99 96.46 11.17 11.48 95.79 8.89 12.27 95.88 8.06 11.00 96.00 3 0 13.39-999 ?-999 ?-999 ? O1 SO4 E 705 mARG.E 260 10.43 12.32 97.74 9.62 12.75 98.15 11.38 10.81 99.29 10.52 10.81 100.19 11.66 12.07 98.45 12.01 13.28 99.31 2 0 11.48-999 ?-999 ?-999 ? O3 SO4 F 706 mTYR.E 261 12.11 9.75 98.99 12.81 9.90 98.29 12.77 8.02 100.78 12.42 7.05 101.47 11.87 8.48 99.64 11.85 7.37 98.58 3 0 9.09-999 ?-999 ?-999 ? O3 SO4 F 706 mHIS.E 262 13.89 8.70 100.99 14.02 9.51 100.41 14.78 8.84 103.43 15.64 8.53 104.26 14.83 8.26 102.01 16.25 8.38 101.47 3 0 -7.83-999 ?-999 ?-999 ? O4 SO4 F 706s mLEU.E 263 13.77 9.65 103.73 13.13 9.82 102.98 14.99 10.83 105.51 15.51 10.50 106.58 13.65 10.24 105.06 13.19 9.19 106.08 3 0 11.18-999 ?-999 ?-999 ? O4 SO4 F 706 mGLU~E 264 15.56 11.69 104.68 15.05 11.87 103.84 16.65 13.42 106.02 15.52 13.70 106.43 16.84 12.29 105.00 17.50 12.81 103.71 2 0 10.85-999 ?-999 ?-999 ? O4 SO4 F 706 mALA~E 265 17.74 14.05 106.43 18.59 13.74 106.01 16.61 16.17 107.11 15.81 16.51 107.98 17.67 15.12 107.42 19.03 15.77 107.59 2 0 14.18-999 ?-999 ?-999 ? O4 SO4 F 706 mPRO~E 266 16.60 16.71 105.88 17.30 16.36 105.25 14.16 17.25 105.74 13.28 18.03 106.13 15.60 17.73 105.53 15.90 18.01 104.06 3 0 15.89-999 ?-999 ?-999 ? O4 SO4 F 706 mASP~E 267 13.91 15.97 105.50 14.70 15.44 105.19 12.25 15.28 107.16 11.13 15.55 107.59 12.58 15.43 105.67 12.46 14.09 104.94 2 0 15.44-999 ?-999 ?-999 ? O4 SO4 F 706 mARG~E 268 13.24 14.85 107.94 14.10 14.66 107.47 12.70 16.08 109.92 11.87 16.24 110.81 13.04 14.69 109.38 14.32 14.19 110.05 2 0 16.72-999 ?-999 ?-999 ? O4 SO4 F 706 mLEU~E 269 13.35 17.09 109.34 13.98 16.81 108.61 11.71 18.87 109.58 11.06 19.31 110.53 13.16 18.46 109.76 14.06 19.41 108.95 3 0 19.23-999 ?-999 ?-999 ? O3 SO4 E 713 mGLY~E 270 11.21 18.74 108.35 11.84 18.38 107.66 8.90 18.32 108.99 7.89 18.86 109.45 9.84 19.10 108.09-999.99-999.99-999.99 1 0 16.60-999 ?-999 ?-999 ? O3 SO4 E 713 mLEU~E 271 9.25 17.06 109.26 10.10 16.77 108.84 8.35 16.75 111.51 7.25 16.94 112.06 8.42 16.20 110.10 8.99 14.77 110.12 3 0 14.12-999 ?-999 ?-999 ? O3 SO4 E 713 mARG~E 272 9.50 17.04 112.09 10.32 16.85 111.54 8.80 18.91 113.50 8.01 19.15 114.42 9.52 17.57 113.44 10.96 17.71 113.96 2 0 16.47-999 ?-999 ?-999 ? O1 SO4 E 713 mGLU~E 273 9.05 19.79 112.54 9.71 19.50 111.84 6.88 20.83 112.58 6.18 21.41 113.42 8.38 21.07 112.54 8.72 21.91 111.31 2 0 17.41-999 ?-999 ?-999 ? O1 SO4 E 713 mPHE~E 274 6.40 19.97 111.69 7.09 19.57 111.08 4.47 19.06 112.92 3.47 19.50 113.48 4.97 19.66 111.62 4.66 18.69 110.48 3 0 13.90-999 ?-999 ?-999 ? O1 SO4 E 713 mALA~E 275 5.17 18.03 113.39 5.96 17.76 112.83 4.57 18.35 115.78 3.62 18.21 116.55 4.80 17.36 114.63 5.87 16.35 115.02 2 0 13.05-999 ?-999 ?-999 ? O1 SO4 E 713 mASP~E 276 5.44 19.35 115.89 6.16 19.37 115.20 4.11 21.23 116.82 3.41 21.50 117.79 5.32 20.33 116.96 6.57 21.20 117.06 2 0 16.27-999 ?-999 ?-999 ? O1 SO4 E 713 mLEU~E 277 3.87 21.70 115.60 4.52 21.41 114.90 1.38 21.88 115.46 0.44 22.44 116.03 2.73 22.57 115.33 2.83 23.15 113.92 3 0 15.92-999 ?-999 ?-999 ? O1 SO4 E 713 mALA~E 278 1.30 20.66 114.94 2.16 20.33 114.56 -0.19 19.01 116.18 -1.34 18.80 116.56 0.07 19.89 114.95 0.01 19.02 113.68 2 0 12.48-999 ?-999 ?-999 ? O1 SO4 E 713 mVAL~E 279 0.87 18.50 116.80 1.75 18.74 116.40 1.60 18.06 119.13 2.48 17.30 119.55 0.69 17.64 117.96 0.96 16.17 117.59 3 0 12.73-999 ?-999 ?-999 ? O1 SO4 E 713 mPRO.E 280 1.37 19.26 119.68 0.61 19.76 119.25 2.39 18.79 121.91 1.46 18.13 122.37 2.15 19.81 120.80 1.28 20.98 121.28 3 0 16.57-999 ?-999 ?-999 ? O1 SO4 E 713 mGLY.E 281 3.65 18.66 122.33 4.32 19.25 121.87 3.83 16.26 123.01 3.39 15.44 123.82 3.98 17.72 123.38-999.99-999.99-999.99 1 0 18.11-999 ?-999 ?-999 ? O1 SO4 E 713 mHIS.E 282 4.17 15.93 121.77 4.48 16.69 121.20 5.29 13.82 121.87 6.28 14.45 122.26 4.09 14.55 121.31 4.18 14.49 119.79 3 0 15.31-999 ?-999 ?-999 ? O1 SO4 E 713 mALA.E 283 5.23 12.49 121.90 4.36 12.10 121.58 7.45 11.97 121.35 7.17 12.35 120.21 6.36 11.71 122.38 6.01 10.22 122.41 2 0 16.84-999 ?-999 ?-999 ? O1 SO4 E 713 mGLU.E 284 8.70 11.80 121.75 8.80 11.51 122.70 9.76 11.03 119.68 9.38 9.86 119.84 9.83 12.01 120.85 11.14 11.84 121.61 2 0 18.28-999 ?-999 ?-999 ? O1 SO4 E 713 mLEU.E 285 10.12 11.51 118.49 10.40 12.47 118.50 11.39 9.86 117.22 12.48 10.43 117.16 10.10 10.67 117.30 9.94 11.56 116.06 3 0 16.41-999 ?-999 ?-999 ? O1 SO4 E 713 mTHR.E 286 11.26 8.53 117.23 10.32 8.21 117.29 12.48 6.83 115.88 11.46 6.39 115.36 12.43 7.65 117.17 12.47 6.68 118.37 2 0 18.49-999 ?-999 ?-999 ? O1 SO4 E 713 mPHE.E 287 13.70 6.64 115.38 14.44 7.03 115.92 14.85 4.72 114.34 14.46 3.57 114.03 13.90 5.90 114.14 14.47 6.85 113.09 3 0 16.82-999 ?-999 ?-999 ? O2 SO4 F 706 mPRO.F 16 21.28 29.17 62.84 20.48 29.70 62.57 22.72 28.55 64.76 23.77 29.04 65.16 22.47 28.37 63.26 23.66 28.89 62.45 3 0 24.69-999 ?-999 ?-999 ? O4 SO4 F 718 mTYR^F 17 21.75 28.15 65.57 20.95 27.77 65.09 22.84 27.22 67.53 22.62 26.02 67.36 21.84 28.26 67.02 20.48 28.01 67.66 3 0 21.88-999 ?-999 ?-999 ? O4 SO4 F 718 mARG^F 18 23.91 27.69 68.16 23.94 28.69 68.23 24.88 26.60 70.19 24.65 27.54 70.96 24.96 26.82 68.68 26.33 27.40 68.35 2 0 19.19-999 ?-999 ?-999 ? O4 SO4 F 714 mALA^F 19 25.07 25.36 70.61 25.24 24.69 69.89 26.38 24.51 72.48 27.01 23.73 71.77 25.03 25.02 72.03 23.97 23.94 72.28 2 0 16.26-999 ?-999 ?-999 ? O4 SO4 F 714 mGLY^F 20 26.83 24.97 73.64 26.23 25.63 74.09 27.82 23.68 75.43 27.56 24.20 76.51 28.09 24.52 74.20-999.99-999.99-999.99 1 0 13.01-999 ?-999 ?-999 ? O4 SO4 F 714 mTRP.F 21 27.85 22.36 75.28 28.07 22.05 74.35 28.86 20.94 77.04 29.91 20.82 76.39 27.58 21.47 76.41 26.78 20.23 75.99 3 0 12.18-999 ?-999 ?-999 ? O4 SO4 F 714 mILE.F 22 28.76 20.61 78.32 27.88 20.84 78.73 29.10 18.81 79.67 28.18 18.99 80.47 29.84 19.97 79.05 30.44 20.85 80.15 3 0 10.06-999 ?-999 ?-999 ? O4 SO4 F 714 mHIS.F 23 29.47 17.60 79.26 30.24 17.59 78.62 29.18 15.91 81.12 29.74 14.82 81.25 28.78 16.42 79.74 28.90 15.34 78.67 3 0 12.60-999 ?-999 ?-999 ? O4 SO4 F 714 mPHE~F 24 28.90 16.71 82.14 28.48 17.58 81.89 28.24 15.15 83.80 27.12 15.13 83.30 29.18 16.31 83.52 28.88 17.43 84.53 3 0 11.17-999 ?-999 ?-999 ? O4 SO4 F 714 mTHR~F 25 28.67 14.19 84.62 29.60 14.33 84.96 26.45 13.45 85.46 25.46 12.84 85.05 27.84 13.05 84.96 28.50 12.18 86.04 2 0 14.44-999 ?-999 ?-999 ? O4 SO4 F 714 mASN~F 26 26.36 14.44 86.34 27.24 14.86 86.58 24.14 15.56 85.93 23.05 15.98 86.30 25.07 14.85 86.90 25.24 15.74 88.14 2 0 14.09-999 ?-999 ?-999 ? O2 SO4 F 714 mVAL~F 27 24.57 15.68 84.68 25.47 15.28 84.51 23.31 15.33 82.62 22.49 15.64 81.76 23.77 16.35 83.68 24.61 17.54 83.08 3 0 13.99-999 ?-999 ?-999 ? O4 SO4 F 714 mALA~F 28 23.83 14.11 82.74 24.44 14.00 83.52 22.05 12.70 81.59 21.65 12.41 80.47 23.52 13.02 81.81 24.25 11.75 82.22 2 0 14.92-999 ?-999 ?-999 ? O1 SO4 E 705 mPRO~F 29 21.23 12.73 82.65 21.66 12.98 83.52 19.12 13.35 81.48 18.11 13.00 80.88 19.80 12.42 82.48 19.24 12.61 83.88 3 0 11.52-999 ?-999 ?-999 ? O1 SO4 E 705 mILE~F 30 19.71 14.53 81.32 20.54 14.64 81.85 19.79 15.56 79.04 19.06 15.61 78.05 19.18 15.55 80.43 19.37 16.94 81.08 3 0 10.49-999 ?-999 ?-999 ? O1 SO4 E 705 mLEU~F 31 21.11 15.52 78.95 21.59 15.44 79.82 22.08 14.27 76.92 22.38 14.30 75.73 21.77 15.59 77.65 23.07 16.41 77.77 3 0 13.87-999 ?-999 ?-999 ? O1 SO4 E 705 mASP~F 32 22.00 13.13 77.60 21.71 13.24 78.55 21.49 11.43 75.76 22.03 10.94 74.76 22.32 11.85 76.97 22.30 10.72 78.00 2 0 15.40-999 ?-999 ?-999 ? O1 SO4 E 705 mSER.F 33 20.18 11.61 75.85 19.87 12.03 76.71 18.79 12.42 73.99 17.85 12.32 73.21 19.29 11.22 74.77 18.09 10.45 75.32 2 0 14.34-999 ?-999 ?-999 ? O1 SO4 E 705 mLEU.F 34 19.41 13.57 74.22 20.15 13.52 74.89 19.14 14.67 72.02 20.21 14.36 71.51 19.00 14.79 73.54 19.84 15.97 74.04 3 0 13.98-999 ?-999 ?-999 ? O1 SO4 E 705 mGLU.F 35 18.03 14.89 71.32 17.23 15.09 71.87 17.89 16.27 69.35 16.81 16.87 69.42 18.03 14.83 69.86 16.89 13.94 69.36 2 0 15.80-999 ?-999 ?-999 ? O4 SO4 E 705 mLEU.F 36 18.98 16.83 68.84 19.79 16.24 68.83 18.10 18.43 67.13 18.20 17.72 66.14 18.96 18.21 68.36 20.38 18.69 68.04 3 0 17.17-999 ?-999 ?-999 ? O4 SO4 E 705 mPRO.F 37 17.21 19.43 67.20 17.19 19.94 68.06 17.25 20.33 64.98 18.39 20.69 65.25 16.35 19.74 66.05 15.38 20.76 66.62 3 0 17.72-999 ?-999 ?-999 ? O4 SO4 E 705 mPRO.F 38 16.76 20.41 63.74 15.83 20.08 63.59 17.87 22.45 63.06 17.04 23.07 63.72 17.63 20.99 62.70 16.79 20.85 61.43 3 0 21.40-999 ?-999 ?-999 ? O4 SO4 E 705 mGLY.F 39 19.00 23.00 62.62 19.60 22.39 62.11 20.05 24.62 64.20 20.44 25.76 64.49 19.27 24.39 62.91-999.99-999.99-999.99 1 0 22.67-999 ?-999 ?-999 ? O4 SO4 E 705 mVAL^F 40 20.25 23.56 64.98 19.85 22.70 64.65 22.13 22.65 66.22 21.92 21.49 65.85 21.01 23.68 66.21 20.13 23.50 67.46 3 0 20.85-999 ?-999 ?-999 ? O4 SO4 E 705 mTHR^F 41 23.31 23.09 66.62 23.32 24.06 66.87 25.06 22.33 68.08 24.77 23.28 68.81 24.48 22.23 66.68 25.54 22.68 65.68 2 0 21.61-999 ?-999 ?-999 ? O4 SO4 F 714 mALA^F 42 25.88 21.35 68.45 26.04 20.64 67.76 27.96 21.03 69.76 28.42 20.23 68.95 26.47 21.36 69.78 25.74 20.37 70.67 2 0 18.29-999 ?-999 ?-999 ? O4 SO4 F 714 mILE^F 43 28.71 21.69 70.64 28.20 22.35 71.19 30.43 21.46 72.27 29.58 21.86 73.07 30.14 21.46 70.78 30.99 22.56 70.12 3 0 16.31-999 ?-999 ?-999 ? O4 SO4 F 714 mTHR.F 44 31.63 21.03 72.64 32.24 20.76 71.89 33.35 21.59 74.29 33.96 22.15 73.37 32.00 20.96 74.04 32.01 19.49 74.53 2 0 13.21-999 ?-999 ?-999 ? O4 SO4 F 714 mGLY.F 45 33.82 21.51 75.54 33.21 21.03 76.17 35.12 22.28 77.44 34.21 21.84 78.15 35.10 22.07 75.93-999.99-999.99-999.99 1 0 11.14-999 ?-999 ?-999 ? O4 SO4 F 714 mVAL~F 46 36.16 22.94 77.94 36.85 23.24 77.28 35.37 24.41 79.71 35.10 25.24 78.84 36.23 23.19 79.38 37.68 23.45 79.85 3 0 7.97-999 ?-999 ?-999 ? O4 SO4 F 714 mPRO~F 47 34.92 24.51 80.97 35.23 23.76 81.55 34.56 27.01 81.09 33.77 27.87 80.69 34.08 25.61 81.46 34.07 25.36 82.97 3 0 -4.70-999 ?-999 ?-999 ? O4 SO4 F 714s mTHR~F 48 35.86 27.25 81.23 36.40 26.48 81.57 36.12 28.87 79.44 35.58 29.93 79.11 36.42 28.55 80.89 37.93 28.56 81.12 2 0 6.40-999 ?-999 ?-999 ? O4 SO4 F 714 mGLN~F 49 36.47 27.93 78.56 36.88 27.12 78.98 34.80 28.29 76.76 34.47 29.15 75.94 36.27 28.09 77.13 36.82 26.88 76.39 2 0 9.54-999 ?-999 ?-999 ? O4 SO4 F 714 mMETF 50 33.92 27.50 77.38 34.31 26.86 78.04 31.83 28.87 77.60 31.08 29.52 76.87 32.50 27.60 77.07 31.76 26.36 77.58 2 0 9.04-999 ?-999 ?-999 ? O4 SO4 F 714 mASN~F 51 32.09 29.23 78.85 32.70 28.62 79.36 31.90 31.64 78.54 31.08 32.52 78.24 31.49 30.45 79.40 31.94 30.67 80.85 2 0 7.11-999 ?-999 ?-999 ? O4 SO4 F 718 mALA~F 52 33.17 31.67 78.14 33.72 30.90 78.44 32.94 32.75 75.99 32.45 33.78 75.52 33.66 32.77 77.31 35.16 32.62 77.08 2 0 7.35-999 ?-999 ?-999 ? O1 SO4 F 718 mALA~F 53 32.88 31.57 75.38 33.31 30.82 75.89 30.79 31.91 74.15 30.32 32.58 73.22 32.22 31.40 74.09 32.25 29.94 73.70 2 0 11.10-999 ?-999 ?-999 ? O1 SO4 F 718 mLEU~F 54 30.11 31.59 75.24 30.62 31.04 75.91 28.60 33.54 75.49 27.77 34.13 74.79 28.73 32.01 75.44 28.17 31.42 76.74 3 0 10.53-999 ?-999 ?-999 ? O4 SO4 F 718 mLEU~F 55 29.42 34.18 76.32 30.05 33.58 76.82 29.85 36.39 75.23 29.35 37.47 74.93 29.38 35.63 76.47 30.20 36.05 77.68 3 0 8.54-999 ?-999 ?-999 ? O3 SO4 F 718 mSER~F 56 30.81 35.82 74.51 31.13 34.94 74.84 30.43 36.33 72.10 30.50 37.14 71.17 31.32 36.49 73.32 32.73 35.99 73.01 2 0 10.59-999 ?-999 ?-999 ? O3 SO4 F 718 mGLY.F 57 29.59 35.29 72.08 29.62 34.70 72.88 29.05 33.90 70.04 28.39 33.69 69.02 28.71 35.08 70.94-999.99-999.99-999.99 1 0 13.80-999 ?-999 ?-999 ? O3 SO4 F 718 mGLU.F 58 30.07 33.13 70.40 30.54 33.42 71.23 29.45 30.85 69.92 29.16 30.00 69.08 30.44 31.97 69.60 31.86 31.51 69.93 2 0 15.29-999 ?-999 ?-999 ? O3 SO4 F 718 mVAL.F 59 28.93 30.89 71.13 29.27 31.65 71.70 26.72 30.68 71.99 26.81 31.80 72.50 27.97 29.92 71.60 28.54 29.13 72.80 3 0 14.84-999 ?-999 ?-999 ? O4 SO4 F 718 mASP.F 60 25.56 30.08 71.74 25.65 29.17 71.34 23.63 30.27 73.32 22.90 31.03 73.94 24.29 30.74 72.03 23.35 30.56 70.83 2 0 15.86-999 ?-999 ?-999 ? O4 SO4 F 718 mILE^F 61 23.85 29.02 73.70 24.43 28.49 73.07 24.28 27.50 75.54 25.03 26.85 74.82 23.29 28.49 74.93 21.93 27.79 74.70 3 0 14.83-999 ?-999 ?-999 ? O3 SO4 F 714 mALA^F 62 24.28 27.37 76.86 23.61 27.94 77.34 24.85 26.23 78.96 24.22 27.08 79.60 25.20 26.45 77.50 26.62 26.99 77.41 2 0 11.68-999 ?-999 ?-999 ? O4 SO4 F 714 mASN^F 63 25.25 25.07 79.48 25.72 24.45 78.85 26.21 25.34 81.63 27.34 24.92 81.43 25.01 24.76 80.88 24.85 23.24 81.10 2 0 9.81-999 ?-999 ?-999 ? O4 SO4 F 714 mVAL^F 64 25.95 26.36 82.46 24.99 26.61 82.51 26.75 26.98 84.72 25.64 26.65 85.15 27.02 27.02 83.22 27.17 28.50 82.80 3 0 6.61-999 ?-999 ?-999 ? O3 SO4 F 714 mSER^F 65 27.75 27.35 85.51 28.58 27.61 85.02 26.75 28.47 87.49 26.52 29.47 86.81 27.64 27.35 86.97 29.04 27.48 87.60 2 0 -4.83-999 ?-999 ?-999 ? O2 SO4 F 714s mALA~F 66 26.25 28.30 88.71 26.49 27.44 89.15 26.19 30.62 89.40 25.67 31.70 89.10 25.40 29.32 89.30 24.93 28.88 90.69 2 0 7.41-999 ?-999 ?-999 ? O2 SO4 F 714 mVAL~F 67 27.44 30.51 89.81 27.74 29.58 90.01 28.50 32.39 88.60 28.40 33.61 88.52 28.29 31.69 89.93 29.65 31.32 90.58 3 0 6.16-999 ?-999 ?-999 ? O3 SO4 F 714 mGLU~F 68 28.78 31.63 87.55 28.85 30.65 87.76 27.72 32.99 85.82 27.81 34.08 85.26 28.97 32.20 86.22 29.20 31.08 85.20 2 0 -5.00-999 ?-999 ?-999 ? O3 SO4 F 714s mPHE~F 69 26.56 32.41 86.10 26.63 31.52 86.55 25.08 34.31 86.61 24.78 35.38 86.08 25.29 33.06 85.77 24.13 32.08 85.98 3 0 8.04-999 ?-999 ?-999 ? O4 SO4 F 718 mILE~F 70 25.23 34.17 87.93 25.49 33.26 88.23 25.93 36.49 88.49 25.48 37.63 88.48 25.03 35.30 88.82 25.26 34.89 90.28 3 0 9.01-999 ?-999 ?-999 ? O4 SO4 F 718 mARG~F 71 27.21 36.22 88.21 27.45 35.25 88.24 27.85 37.95 86.54 28.45 38.97 86.21 28.15 37.28 87.88 29.59 36.75 87.83 2 0 6.24-999 ?-999 ?-999 ? O4 SO4 F 718 mHIS.F 72 26.94 37.36 85.77 26.53 36.53 86.15 25.09 38.03 84.22 24.66 38.00 83.07 26.60 37.93 84.48 27.25 37.11 83.36 3 0 -6.98-999 ?-999 ?-999 ? O4 SO4 F 718s mALA.F 73 24.30 38.18 85.28 24.78 38.21 86.16 22.46 39.48 84.29 21.31 39.63 83.86 22.84 38.27 85.14 22.18 38.37 86.51 2 0 10.64-999 ?-999 ?-999 ? O4 SO4 F 718 mASP.F 74 23.45 40.33 84.05 24.32 40.06 84.47 23.00 41.21 81.79 22.03 41.70 81.20 23.29 41.53 83.25 24.57 42.36 83.32 2 0 11.46-999 ?-999 ?-999 ? O3 SO4 F 718 mTHR.F 75 23.88 40.39 81.21 24.60 40.07 81.82 23.08 38.67 79.58 22.41 38.49 78.57 23.80 40.00 79.80 25.20 39.85 79.19 2 0 11.13-999 ?-999 ?-999 ? O3 SO4 F 718 mLEU^F 76 23.23 37.76 80.54 23.77 38.07 81.31 21.32 36.23 81.17 21.03 36.91 82.16 22.64 36.43 80.44 23.63 35.38 80.96 3 0 11.21-999 ?-999 ?-999 ? O4 SO4 F 718 mALA^F 77 20.54 35.28 80.67 20.90 34.85 79.85 19.32 33.39 81.37 20.11 32.74 80.67 19.26 34.91 81.27 18.09 35.34 80.39 2 0 14.10-999 ?-999 ?-999 ? O4 SO4 F 718 mALA^F 78 18.50 32.81 82.24 17.92 33.43 82.77 17.13 30.76 82.01 16.10 31.45 82.05 18.49 31.36 82.37 18.87 30.96 83.79 2 0 14.85-999 ?-999 ?-999 ? O3 SO4 F 714 mLEU^F 79 17.14 29.48 81.62 18.05 29.06 81.57 15.16 28.75 82.64 15.78 28.63 83.70 15.90 28.79 81.31 16.18 27.37 80.80 3 0 13.08-999 ?-999 ?-999 ? O4 SO4 E 705 mPRO^F 80 13.83 28.85 82.61 13.43 28.94 81.70 12.88 27.47 84.53 12.71 27.40 85.75 13.05 28.83 83.85 11.70 29.39 83.40 3 0 11.85-999 ?-999 ?-999 ? O4 SO4 E 705 mASP^F 81 12.93 26.40 83.75 13.12 26.57 82.79 13.86 24.09 84.19 13.62 22.90 84.00 12.72 25.07 84.32 11.47 24.47 83.70 2 0 8.62-999 ?-999 ?-999 ? O4 SO4 E 705 mPHE^F 82 15.09 24.57 84.27 15.15 25.55 84.42 17.32 24.02 85.16 17.74 25.18 85.27 16.24 23.67 84.15 16.82 23.73 82.74 3 0 9.97-999 ?-999 ?-999 ? O1 SO4 E 705 mSER^F 83 17.78 23.02 85.89 17.37 22.13 85.70 19.56 22.01 87.24 19.19 20.89 86.87 18.81 23.26 86.86 18.18 23.82 88.13 2 0 12.22-999 ?-999 ?-999 ? O1 SO4 E 705 mVAL^F 84 20.64 22.22 87.99 20.86 23.18 88.13 21.50 21.62 89.96 22.32 22.48 90.30 21.42 21.13 88.53 22.82 21.04 87.94 3 0 12.31-999 ?-999 ?-999 ? O2 SO4 F 714 mALA^F 85 20.59 21.11 90.79 19.98 20.44 90.37 20.30 20.27 93.06 20.08 19.17 92.56 20.51 21.50 92.19 19.35 22.49 92.39 2 0 13.56-999 ?-999 ?-999 ? O2 SO4 F 714 mVAL^F 86 20.36 20.47 94.38 20.54 21.42 94.64 19.67 19.97 96.64 19.78 21.17 96.88 20.16 19.39 95.32 21.50 18.61 95.61 3 0 15.54-999 ?-999 ?-999 ? O4 SO4 F 706 mLEU.F 87 19.12 19.10 97.48 19.06 18.16 97.13 19.37 18.53 99.72 19.09 17.34 99.72 18.64 19.48 98.80 17.14 19.26 98.93 3 0 15.36-999 ?-999 ?-999 ? O4 SO4 F 706 mGLY.F 88 20.31 19.06 100.48 20.43 20.05 100.41 22.42 17.93 100.68 22.95 18.80 99.99 21.09 18.20 101.36-999.99-999.99-999.99 1 0 14.17-999 ?-999 ?-999 ? O4 SO4 F 706 mPRO.F 89 22.99 16.72 100.84 22.46 16.09 101.41 24.25 16.34 98.71 23.22 16.07 98.11 24.28 16.38 100.23 24.58 15.02 100.81 3 0 12.69-999 ?-999 ?-999 ? O4 SO4 F 706 mVAL.F 90 25.40 16.62 98.08 26.15 16.86 98.69 26.47 15.43 96.25 26.37 14.85 95.17 25.50 16.57 96.63 26.00 17.92 96.05 3 0 13.36-999 ?-999 ?-999 ? O4 SO4 F 706 mTYR.F 91 27.39 15.11 97.16 27.34 15.68 97.98 29.56 14.33 96.05 30.57 13.63 96.10 28.39 14.05 96.99 27.75 12.73 96.54 3 0 12.53-999 ?-999 ?-999 ? O4 SO4 F 706 mSER.F 92 29.44 15.34 95.19 28.58 15.85 95.24 31.12 17.04 94.40 31.65 17.62 93.44 30.52 15.64 94.26 30.05 15.42 92.82 2 0 12.90-999 ?-999 ?-999 ? O2 SO4 F 714 mVAL^F 93 31.03 17.58 95.62 30.54 17.00 96.27 32.00 18.71 97.43 31.29 19.14 98.34 31.59 18.89 95.98 30.56 20.01 95.89 3 0 11.19-999 ?-999 ?-999 ? O2 SO4 F 714 mASN^F 94 33.15 18.07 97.62 33.64 17.84 96.78 34.95 18.40 99.42 35.87 18.67 98.64 33.66 17.74 98.95 33.86 16.23 99.02 2 0 14.19-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU^F 95 35.00 18.65 100.72 34.16 18.41 101.22 36.70 18.12 102.28 36.11 17.83 103.32 36.16 19.22 101.37 35.79 20.42 102.21 3 0 15.73-999 ?-999 ?-999 ? O2 SO4 F 714 mPHE^F 96 37.81 17.51 101.87 38.17 17.85 101.00 39.39 17.02 103.65 40.18 17.90 103.32 38.42 16.43 102.63 39.19 15.51 101.68 3 0 18.85-999 ?-999 ?-999 ? O2 SO4 F 714 mHIS^F 97 39.34 16.54 104.89 38.66 15.83 105.04 40.57 16.05 106.97 39.83 15.10 107.20 40.24 17.06 105.90 39.65 18.31 106.54 3 0 21.76-999 ?-999 ?-999 ? O2 SO4 F 714 mTHR.F 98 41.71 16.27 107.62 42.19 17.09 107.33 42.11 15.97 110.05 42.47 15.32 111.03 42.21 15.38 108.66 43.69 15.02 108.40 2 0 25.49-999 ?-999 ?-999 ? O2 SO4 F 714 mCYH.F 99 41.63 17.21 110.14 41.39 17.62 109.26 40.13 18.58 111.39 39.56 18.79 110.33 41.47 17.88 111.42 42.58 18.90 111.63 2 0 26.56-999 ?-999 ?-999 ? O2 SO4 F 714 mPRO~F 100 39.59 18.94 112.57 40.14 18.70 113.37 38.32 20.91 111.79 39.33 21.61 111.74 38.29 19.63 112.63 38.13 19.91 114.11 3 0 26.20-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 101 37.20 21.19 111.13 36.46 20.54 111.28 37.61 23.68 110.83 38.32 24.42 110.15 37.09 22.36 110.26 35.63 22.55 109.82 3 0 23.04-999 ?-999 ?-999 ? O2 SO4 F 714 mPRO~F 102 37.27 24.00 112.09 36.70 23.34 112.57 39.27 25.35 112.75 39.82 26.41 113.03 37.75 25.26 112.66 37.10 25.28 114.05 3 0 25.13-999 ?-999 ?-999 ? O2 SO4 F 714 mGLU~F 103 39.95 24.24 112.48 39.39 23.45 112.23 42.14 24.16 111.24 43.37 24.08 111.23 41.40 24.22 112.57 41.82 23.08 113.50 2 0 26.16-999 ?-999 ?-999 ? O1 SO4 F 714 mLEU~F 104 41.42 24.18 110.13 40.43 24.22 110.25 42.98 25.38 108.78 42.54 26.48 109.07 42.09 24.16 108.84 41.09 24.22 107.68 3 0 22.86-999 ?-999 ?-999 ? O1 SO4 F 714 mARG.F 105 44.24 25.17 108.42 44.47 24.21 108.23 45.37 26.62 106.86 45.53 27.78 106.49 45.20 26.26 108.32 46.54 25.84 108.92 2 0 23.40-999 ?-999 ?-999 ? O1 SO4 F 714 mARG^F 106 45.33 25.59 106.02 45.20 24.70 106.45 44.74 24.71 103.82 44.86 23.52 104.13 45.48 25.79 104.59 46.97 25.81 104.23 2 0 20.36-999 ?-999 ?-999 ? O1 SO4 F 714 mVAL^F 107 43.95 25.14 102.85 43.95 26.13 102.73 43.66 24.31 100.58 43.94 25.38 100.06 43.15 24.24 102.02 41.66 24.66 102.07 3 0 17.20-999 ?-999 ?-999 ? O1 SO4 F 714 mALA^F 108 43.78 23.16 99.93 43.53 22.34 100.46 43.09 23.09 97.58 42.06 22.48 97.85 44.26 23.13 98.56 45.15 21.90 98.33 2 0 15.41-999 ?-999 ?-999 ? O1 SO4 F 714 mLEU^F 109 43.23 23.77 96.45 44.10 24.26 96.38 42.81 22.97 94.30 43.89 23.29 93.80 42.20 23.78 95.42 41.90 25.22 94.98 3 0 11.69-999 ?-999 ?-999 ? O1 SO4 F 714 mTHR.F 110 42.14 21.90 93.92 41.26 21.77 94.39 42.38 21.45 91.46 43.22 21.29 90.57 42.66 21.00 92.90 42.10 19.57 93.15 2 0 11.86-999 ?-999 ?-999 ? O1 SO4 F 714 mSER.F 111 41.19 22.01 91.24 40.61 22.08 92.05 40.64 23.98 89.90 40.91 24.66 90.89 40.81 22.47 89.92 39.50 21.80 89.51 2 0 8.56-999 ?-999 ?-999 ? O1 SO4 F 714 mGLN.F 112 40.18 24.51 88.77 40.02 23.85 88.04 38.44 26.14 88.50 37.95 26.43 87.41 39.95 25.94 88.64 40.67 26.48 87.40 2 0 5.87-999 ?-999 ?-999 ? O1 SO4 F 714 mSER~F 113 37.71 25.97 89.59 38.23 25.73 90.42 35.83 27.25 90.48 35.98 27.16 91.70 36.27 26.13 89.55 35.56 24.82 89.92 2 0 -3.10-999 ?-999 ?-999 ? O1 SO4 F 714s mALA~F 114 35.29 28.30 89.89 35.23 28.23 88.89 33.67 29.07 91.53 33.49 29.64 92.61 34.82 29.45 90.63 34.39 30.53 89.67 2 0 -3.52-999 ?-999 ?-999 ? O1 SO4 F 714s mMETF 115 32.88 28.09 91.08 33.17 27.72 90.20 32.03 27.06 93.20 31.47 27.51 94.19 31.71 27.62 91.81 30.97 26.56 90.98 2 0 -3.75-999 ?-999 ?-999 ? O2 SO4 F 714s mSER~F 116 32.91 26.07 93.26 33.31 25.79 92.38 33.91 26.44 95.52 33.49 26.54 96.67 33.25 25.46 94.54 34.15 24.23 94.34 2 0 6.58-999 ?-999 ?-999 ? O2 SO4 F 714 mVAL~F 117 34.93 27.16 95.07 35.19 27.02 94.12 34.61 29.16 96.47 34.66 29.54 97.64 35.58 28.10 95.97 36.82 28.79 95.32 3 0 8.47-999 ?-999 ?-999 ? O1 SO4 F 714 mALA~F 118 33.72 29.63 95.60 33.76 29.24 94.69 31.87 30.14 97.14 31.63 30.84 98.13 32.76 30.66 96.01 31.91 31.11 94.84 2 0 8.71-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 119 31.39 28.92 96.99 31.65 28.46 96.15 31.32 28.11 99.31 30.81 28.34 100.40 30.53 28.33 98.01 29.96 27.00 97.52 3 0 10.10-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 120 32.57 27.68 99.17 32.86 27.56 98.22 33.69 28.72 101.07 33.65 28.75 102.29 33.43 27.43 100.31 34.76 26.82 99.85 3 0 12.19-999 ?-999 ?-999 ? O2 SO4 F 714 mGLU~F 121 33.97 29.79 100.33 33.97 29.63 99.34 33.02 31.56 101.74 33.16 32.07 102.85 34.24 31.08 100.94 34.61 32.10 99.87 2 0 13.57-999 ?-999 ?-999 ? O2 SO4 F 714 mVAL~F 122 31.84 31.38 101.17 31.86 30.97 100.26 30.49 31.01 103.18 30.19 31.59 104.22 30.63 31.79 101.87 29.39 31.55 100.98 3 0 14.64-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 123 30.74 29.70 103.15 31.00 29.34 102.25 31.75 29.22 105.33 31.57 29.19 106.55 30.61 28.90 104.36 30.61 27.40 104.02 3 0 16.40-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 124 32.92 29.54 104.80 32.95 29.52 103.80 33.82 31.22 106.35 33.97 31.33 107.57 34.06 29.88 105.65 35.35 29.93 104.83 3 0 17.81-999 ?-999 ?-999 ? O2 SO4 F 714 mARG~F 125 33.42 32.23 105.59 33.32 32.00 104.62 32.11 33.50 107.24 32.20 34.23 108.22 33.17 33.55 106.15 32.74 34.50 105.03 2 0 19.18-999 ?-999 ?-999 ? O2 SO4 F 714 mGLN~F 126 31.11 32.62 107.08 31.18 32.09 106.23 30.51 31.88 109.38 30.10 32.33 110.44 30.03 32.46 108.06 28.94 31.53 107.52 2 0 20.77-999 ?-999 ?-999 ? O2 SO4 F 714 mLYS~F 127 31.34 30.84 109.31 31.57 30.55 108.38 32.99 31.09 111.08 33.56 30.76 112.12 31.86 30.23 110.51 32.38 28.82 110.21 2 0 22.59-999 ?-999 ?-999 ? O2 SO4 F 714 mGLY~F 128 33.29 32.19 110.40 32.75 32.34 109.57 35.75 32.55 110.58 36.73 33.11 111.08 34.35 33.08 110.84-999.99-999.99-999.99 1 0 23.59-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU.F 129 35.85 31.49 109.79 34.97 31.15 109.45 37.82 31.52 108.28 37.20 32.24 107.50 37.13 30.87 109.48 36.93 29.38 109.20 3 0 22.20-999 ?-999 ?-999 ? O2 SO4 F 714 mSER.F 130 39.11 31.27 108.13 39.53 30.67 108.81 41.13 31.19 106.65 42.14 31.86 106.46 39.82 31.86 107.02 40.06 33.35 107.31 2 0 20.58-999 ?-999 ?-999 ? O1 SO4 F 714 mPRO.F 131 41.13 29.85 106.54 40.26 29.39 106.71 42.91 29.67 104.84 42.19 30.29 104.07 42.38 29.17 106.19 41.96 27.70 106.12 3 0 20.27-999 ?-999 ?-999 ? O1 SO4 F 714 mVAL^F 132 44.18 29.40 104.57 44.67 28.91 105.29 44.31 28.88 102.21 44.30 27.66 102.38 44.77 29.81 103.32 46.33 29.77 103.38 3 0 18.93-999 ?-999 ?-999 ? O1 SO4 F 714 mLEU^F 133 43.91 29.43 101.08 43.92 30.43 101.07 44.59 28.73 98.91 45.10 29.82 98.69 43.49 28.61 99.95 42.18 29.11 99.36 3 0 15.34-999 ?-999 ?-999 ? O1 SO4 F 714 mGLU^F 134 44.98 27.62 98.30 44.52 26.78 98.60 45.86 26.56 96.25 45.45 25.44 96.57 46.00 27.67 97.26 47.41 27.67 97.85 2 0 15.06-999 ?-999 ?-999 ? O1 SO4 F 714 mARG^F 135 46.17 26.88 95.00 46.47 27.83 94.88 47.23 24.92 94.09 48.37 25.31 94.33 46.10 25.92 93.93 46.20 26.63 92.58 2 0 13.38-999 ?-999 ?-999 ? O1 SO4 F 714 mALA.F 136 46.90 23.65 94.00 45.93 23.49 93.84 47.40 21.48 93.21 46.26 21.48 92.78 47.88 22.59 94.13 47.94 22.10 95.56 2 0 15.79-999 ?-999 ?-999 ? O1 SO4 F 714 mGLU.F 137 48.28 20.53 92.89 49.19 20.62 93.30 47.98 18.10 92.69 48.90 17.86 93.46 47.87 19.46 92.01 48.72 19.48 90.74 2 0 16.36-999 ?-999 ?-999 ? O1 SO4 F 714 mGLY.F 138 47.02 17.23 92.40 46.32 17.56 91.77 45.66 15.48 93.47 44.66 16.13 93.17 47.03 15.91 93.00-999.99-999.99-999.99 1 0 18.07-999 ?-999 ?-999 ? O1 SO4 F 714 mTHR~F 139 45.62 14.37 94.20 46.51 13.94 94.35 44.28 14.34 96.17 45.24 14.90 96.70 44.38 13.85 94.74 44.38 12.31 94.77 2 0 18.49-999 ?-999 ?-999 ? O1 SO4 F 714 mALA~F 140 43.13 14.14 96.79 42.43 13.68 96.24 43.90 13.81 99.06 44.53 14.39 99.96 42.93 14.56 98.17 41.50 14.27 98.61 2 0 18.89-999 ?-999 ?-999 ? O1 SO4 F 714 mGLU~F 141 44.03 12.52 98.80 43.47 12.20 98.04 46.36 12.14 99.55 46.99 12.27 100.60 44.92 11.65 99.57 44.85 10.23 99.01 2 0 22.60-999 ?-999 ?-999 ? O1 SO4 F 714 mSER~F 142 46.88 12.39 98.35 46.26 12.25 97.58 48.47 14.26 98.76 49.50 14.55 99.36 48.25 12.85 98.23 48.70 12.77 96.77 2 0 22.90-999 ?-999 ?-999 ? O1 SO4 F 714 mLEU~F 143 47.50 15.15 98.55 46.70 14.81 98.06 47.56 16.57 100.56 48.25 17.36 101.21 47.67 16.51 99.03 46.64 17.44 98.37 3 0 20.76-999 ?-999 ?-999 ? O1 SO4 F 714 mLEU~F 144 46.72 15.71 101.12 46.23 15.12 100.46 47.83 15.15 103.21 48.11 15.45 104.37 46.53 15.64 102.57 45.38 14.69 102.90 3 0 22.71-999 ?-999 ?-999 ? O1 SO4 F 714 mALA~F 145 48.61 14.40 102.45 48.26 14.22 101.53 50.97 14.94 102.82 51.88 15.00 103.64 49.88 13.88 102.93 50.28 12.64 102.14 2 0 25.78-999 ?-999 ?-999 ? O1 SO4 F 714 mALA~F 146 50.88 15.78 101.79 50.07 15.64 101.22 51.64 18.13 102.32 51.92 19.20 101.81 51.87 16.82 101.56 51.98 17.11 100.06 2 0 24.84-999 ?-999 ?-999 ? O1 SO4 F 714 mGLY.F 147 51.10 18.05 103.53 50.85 17.13 103.84 49.70 20.14 104.13 49.78 21.36 104.32 50.93 19.27 104.29-999.99-999.99-999.99 1 0 24.93-999 ?-999 ?-999 ? O1 SO4 F 714 mTYR.F 148 48.57 19.55 103.77 48.63 18.57 103.58 46.40 19.75 104.70 46.37 18.54 104.92 47.34 20.32 103.66 46.71 20.20 102.26 3 0 21.88-999 ?-999 ?-999 ? O1 SO4 F 714 mASP.F 149 45.66 20.62 105.38 45.81 21.58 105.15 43.45 19.74 105.62 42.71 18.86 106.05 44.70 20.16 106.37 44.35 21.26 107.36 2 0 22.69-999 ?-999 ?-999 ? O1 SO4 F 714 mGLY^F 150 43.23 20.40 104.48 43.91 21.08 104.23 42.25 20.25 102.19 43.10 21.01 101.73 42.06 20.09 103.69-999.99-999.99-999.99 1 0 19.37-999 ?-999 ?-999 ? O1 SO4 F 714 mVAL^F 151 41.44 19.50 101.45 40.82 18.92 101.97 40.04 19.61 99.48 39.18 18.82 99.88 41.47 19.53 100.00 42.13 18.26 99.41 3 0 16.44-999 ?-999 ?-999 ? O1 SO4 F 714 mLEU^F 152 39.78 20.56 98.58 40.56 21.14 98.36 38.45 20.02 96.62 39.34 20.26 95.80 38.46 20.71 97.99 38.12 22.19 97.81 3 0 13.12-999 ?-999 ?-999 ? O2 SO4 F 714 mARG^F 153 37.45 19.17 96.39 36.81 19.07 97.14 35.92 18.50 94.54 34.93 18.54 95.27 37.34 18.46 95.11 37.78 17.00 95.27 2 0 12.01-999 ?-999 ?-999 ? O2 SO4 F 714 mILE^F 154 35.82 18.47 93.22 36.69 18.44 92.72 34.39 17.43 91.50 35.36 16.75 91.18 34.51 18.50 92.58 34.26 19.84 91.90 3 0 9.72-999 ?-999 ?-999 ? O2 SO4 F 714 mGLY~F 155 33.19 17.30 90.96 32.49 17.90 91.34 33.21 14.89 90.18 33.19 14.45 91.34 32.94 16.35 89.89-999.99-999.99-999.99 1 0 10.68-999 ?-999 ?-999 ? O2 SO4 F 714 mASP~F 156 33.47 14.14 89.11 33.47 14.64 88.24 34.87 12.35 90.14 34.83 11.34 90.83 33.73 12.70 89.21 33.99 12.10 87.82 2 0 14.09-999 ?-999 ?-999 ? O4 SO4 F 714 mASP~F 157 35.91 13.18 90.18 35.86 13.98 89.57 36.54 12.93 92.50 36.83 12.03 93.29 37.02 12.89 91.06 38.17 13.88 90.86 2 0 14.94-999 ?-999 ?-999 ? O4 SO4 F 714 mALA~F 158 35.78 13.96 92.83 35.60 14.61 92.09 34.34 12.97 94.58 34.36 12.52 95.73 35.25 14.13 94.19 34.50 15.45 94.30 2 0 14.40-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 159 33.54 12.50 93.63 33.63 12.96 92.74 33.38 10.10 94.18 33.12 9.44 95.19 32.62 11.39 93.87 31.70 11.19 92.66 3 0 14.58-999 ?-999 ?-999 ? O1 SO4 F 706 mARG~F 160 34.34 9.75 93.32 34.46 10.38 92.55 35.88 8.58 94.83 35.82 7.64 95.64 35.14 8.53 93.51 36.18 8.37 92.39 2 0 15.39-999 ?-999 ?-999 ? O1 SO4 F 706 mGLU~F 161 36.58 9.68 95.07 36.54 10.38 94.35 36.48 9.70 97.53 36.90 9.13 98.53 37.35 9.81 96.29 38.14 11.11 96.29 2 0 17.52-999 ?-999 ?-999 ? O1 SO4 F 706 mTRP~F 162 35.28 10.24 97.46 35.06 10.70 96.59 34.04 8.69 98.84 34.05 8.22 99.97 34.37 10.16 98.60 33.07 10.91 98.32 3 0 14.82-999 ?-999 ?-999 ? O4 SO4 F 706 mTYR~F 163 33.74 7.98 97.75 33.78 8.48 96.89 34.62 5.77 98.28 34.50 4.70 98.88 33.40 6.57 97.86 32.85 6.06 96.53 3 0 12.67-999 ?-999 ?-999 ? O1 SO4 F 706 mGLY~F 164 35.81 6.27 97.97 35.79 7.14 97.47 37.26 5.70 99.85 37.72 4.76 100.49 37.01 5.57 98.36-999.99-999.99-999.99 1 0 15.96-999 ?-999 ?-999 ? O1 SO4 F 706 mVAL~F 165 36.94 6.88 100.40 36.57 7.55 99.76 36.11 6.37 102.65 36.47 5.54 103.48 37.14 7.14 101.82 37.03 8.64 102.12 3 0 16.88-999 ?-999 ?-999 ? O4 SO4 F 706 mVAL~F 166 34.83 6.67 102.42 34.69 7.39 101.74 33.31 4.88 102.16 33.45 5.01 100.95 33.75 5.99 103.11 32.57 6.96 103.38 3 0 13.77-999 ?-999 ?-999 ? O4 SO4 F 706 mGLY.F 167 32.79 3.78 102.69 32.72 3.76 103.69 33.31 1.51 101.95 34.23 1.56 102.76 32.39 2.70 101.81-999.99-999.99-999.99 1 0 12.00-999 ?-999 ?-999 ? O1 SO4 F 706 mPRO.F 168 33.14 0.44 101.15 33.81 -0.27 101.35 30.72 0.12 100.66 30.51 0.16 101.87 32.12 0.26 100.11 32.54 -1.03 99.40 3 0 11.45-999 ?-999 ?-999 ? O1 SO4 F 706 mLEU.F 169 29.77 -0.04 99.75 30.10 0.00 98.81 28.19 -1.75 100.12 29.00 -2.49 99.56 28.39 -0.24 100.12 27.47 0.43 99.09 3 0 8.21-999 ?-999 ?-999 ? O1 SO4 F 706 mTHR.F 170 27.12 -2.21 100.76 26.56 -1.50 101.18 25.35 -3.78 100.57 24.60 -2.82 100.71 26.83 -3.63 100.82 27.16 -4.19 102.21 2 0 8.82-999 ?-999 ?-999 ? O2 SO4 F 706 mPRO.F 171 24.90 -4.99 100.19 25.60 -5.69 100.11 22.55 -4.48 100.89 21.64 -3.76 100.46 23.48 -5.22 99.93 23.37 -6.74 100.04 3 0 7.92-999 ?-999 ?-999 ? O2 SO4 F 706 mGLU.F 172 22.76 -4.65 102.19 23.50 -5.28 102.42 22.50 -2.53 103.29 23.14 -2.05 102.36 21.94 -3.95 103.18 21.97 -4.68 104.53 2 0 7.39-999 ?-999 ?-999 ? O2 SO4 F 706 mARG.F 173 22.28 -1.86 104.41 21.75 -2.34 105.11 22.10 0.40 103.51 20.94 0.16 103.17 22.80 -0.50 104.55 24.32 -0.51 104.32 2 0 6.54-999 ?-999 ?-999 ? O2 SO4 F 706 mTHR~F 174 22.79 1.42 103.01 23.72 1.49 103.38 23.24 3.44 101.80 24.14 3.62 102.61 22.21 2.33 102.02 20.88 2.97 102.52 2 0 -3.59-999 ?-999 ?-999 ? O2 SO4 F 706s mMETF 175 23.11 4.19 100.71 22.34 3.96 100.11 23.91 6.41 101.44 24.90 6.95 101.94 24.07 5.25 100.46 23.96 5.76 99.03 2 0 -3.80-999 ?-999 ?-999 ? O4 SO4 F 706s mTHR~F 176 22.66 6.80 101.73 21.95 6.27 101.27 22.82 7.66 104.09 22.83 8.59 104.90 22.40 7.91 102.64 20.89 8.31 102.67 2 0 5.51-999 ?-999 ?-999 ? O4 SO4 F 706 mSER~F 177 23.16 6.43 104.43 23.12 5.75 103.69 25.01 5.75 105.91 25.45 5.20 106.92 23.55 6.13 105.80 22.69 5.00 106.36 2 0 7.72-999 ?-999 ?-999 ? O4 SO4 F 706 mLEU~F 178 25.77 6.04 104.86 25.27 6.48 104.11 27.88 6.77 105.72 27.40 7.89 105.86 27.19 5.74 104.82 27.68 5.85 103.37 3 0 8.90-999 ?-999 ?-999 ? O4 SO4 F 706 mPRO.F 179 29.00 6.39 106.36 29.29 5.45 106.19 30.34 8.51 106.49 30.42 8.51 105.26 29.70 7.33 107.24 30.73 6.45 107.93 3 0 12.63-999 ?-999 ?-999 ? O4 SO4 F 706 mHIS.F 180 30.78 9.51 107.24 30.65 9.38 108.22 32.92 10.69 106.87 33.61 11.63 106.46 31.42 10.69 106.66 30.83 11.96 107.27 3 0 14.69-999 ?-999 ?-999 ? O4 SO4 F 706 mTHR^F 181 33.44 9.65 107.51 32.78 8.95 107.79 35.42 8.19 107.41 34.73 7.19 107.53 34.88 9.56 107.76 35.21 9.87 109.24 2 0 17.51-999 ?-999 ?-999 ? O4 SO4 F 706 mGLY^F 182 36.67 8.15 106.96 37.13 9.03 106.90 38.79 7.01 106.68 39.36 7.97 106.16 37.29 6.88 106.61-999.99-999.99-999.99 1 0 18.44-999 ?-999 ?-999 ? O4 SO4 F 706 mARG.F 183 39.45 6.05 107.33 38.87 5.32 107.70 41.36 7.44 108.00 42.36 8.00 107.54 40.90 6.08 107.47 41.56 5.78 106.11 2 0 21.97-999 ?-999 ?-999 ? O4 SO4 F 706 mGLY.F 184 40.62 7.97 108.98 39.84 7.41 109.25 40.66 10.49 108.74 41.00 11.61 109.14 40.96 9.25 109.57-999.99-999.99-999.99 1 0 23.40-999 ?-999 ?-999 ? O4 SO4 F 706 mILE^F 185 40.03 10.30 107.59 39.80 9.34 107.38 38.21 11.72 106.76 37.38 10.83 106.53 39.70 11.42 106.72 40.08 11.14 105.25 3 0 21.71-999 ?-999 ?-999 ? O4 SO4 F 706 mTHR^F 186 37.86 12.96 107.06 38.62 13.57 107.24 36.10 14.02 105.78 36.86 14.81 105.23 36.46 13.36 107.10 36.21 14.38 108.24 2 0 19.93-999 ?-999 ?-999 ? O4 SO4 F 706 mVAL^F 187 34.93 13.67 105.24 34.41 12.99 105.76 33.31 15.19 104.31 32.25 14.72 104.71 34.49 14.27 104.00 34.03 13.20 103.00 3 0 17.74-999 ?-999 ?-999 ? O4 SO4 F 706 mTHR^F 188 33.51 16.49 104.16 34.44 16.75 103.87 31.81 17.87 103.10 32.45 18.48 102.24 32.44 17.45 104.41 32.95 18.69 105.14 2 0 18.47-999 ?-999 ?-999 ? O4 SO4 F 706 mASP^F 189 30.54 17.53 102.94 30.15 17.04 103.72 29.33 19.31 101.82 28.56 19.69 102.71 29.79 17.85 101.74 28.59 16.91 101.66 2 0 16.48-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 190 29.81 20.13 100.88 30.40 19.70 100.20 27.98 21.85 100.71 27.49 22.85 101.27 29.46 21.55 100.88 30.26 22.30 99.81 3 0 14.06-999 ?-999 ?-999 ? O2 SO4 F 714 mALA~F 191 27.25 21.03 99.95 27.76 20.28 99.54 25.11 21.02 101.11 24.14 21.69 101.47 25.82 21.28 99.78 25.24 20.38 98.68 2 0 14.42-999 ?-999 ?-999 ? O2 SO4 F 714 mGLN~F 192 25.61 20.04 101.85 26.39 19.57 101.44 25.31 20.86 104.11 24.44 21.24 104.90 25.05 19.69 103.15 25.71 18.42 103.68 2 0 16.58-999 ?-999 ?-999 ? O4 SO4 F 706 mGLU~F 193 26.50 21.45 104.04 27.12 21.06 103.36 25.83 23.70 104.57 25.33 24.38 105.48 26.82 22.59 104.89 28.25 23.06 104.64 2 0 18.10-999 ?-999 ?-999 ? O2 SO4 F 714 mTRP~F 194 25.53 23.88 103.29 26.01 23.27 102.65 23.21 24.58 103.41 22.46 25.49 103.76 24.59 24.91 102.88 24.55 25.02 101.35 3 0 16.71-999 ?-999 ?-999 ? O2 SO4 F 714 mPHE~F 195 22.85 23.31 103.47 23.52 22.64 103.15 21.48 23.31 105.49 20.50 23.89 105.96 21.54 22.98 104.00 21.18 21.50 103.82 3 0 19.42-999 ?-999 ?-999 ? O4 SO4 F 706 mASP~F 196 22.51 22.93 106.23 23.24 22.46 105.73 22.45 24.69 107.96 21.79 25.11 108.90 22.55 23.20 107.67 23.84 22.67 108.29 2 0 20.97-999 ?-999 ?-999 ? O4 SO4 F 706 mLEU~F 197 23.10 25.49 107.12 23.59 25.00 106.39 21.79 27.60 106.88 21.21 28.35 107.65 23.10 26.93 107.27 24.22 27.53 106.42 3 0 21.19-999 ?-999 ?-999 ? O2 SO4 F 714 mTHR~F 198 21.33 27.31 105.67 21.88 26.64 105.17 18.85 27.12 105.18 17.76 27.68 105.05 20.13 27.93 105.13 20.35 28.29 103.68 2 0 20.89-999 ?-999 ?-999 ? O2 SO4 F 714 mGLY~F 199 18.98 25.81 105.36 19.92 25.48 105.46 17.18 24.81 104.01 16.10 24.25 103.87 17.82 24.94 105.39-999.99-999.99-999.99 1 0 21.89-999 ?-999 ?-999 ? O4 SO4 F 706 mHIS.F 200 17.86 25.31 102.98 18.75 25.71 103.22 18.20 24.51 100.60 19.34 24.16 100.88 17.33 25.26 101.62 17.10 26.69 101.12 3 0 20.18-999 ?-999 ?-999 ? O2 SO4 F 714 mPRO.F 201 17.65 24.27 99.41 16.71 24.60 99.30 19.49 24.51 97.88 19.47 25.71 98.18 18.40 23.57 98.36 17.37 23.37 97.26 3 0 17.55-999 ?-999 ?-999 ? O2 SO4 F 714 mPHE^F 202 20.44 23.96 97.13 20.37 22.97 97.01 21.50 24.52 95.05 21.40 23.38 94.60 21.49 24.77 96.55 22.86 24.42 97.11 3 0 13.83-999 ?-999 ?-999 ? O2 SO4 F 714 mTHR^F 203 21.61 25.60 94.27 21.66 26.47 94.76 23.08 25.67 92.32 23.63 26.75 92.43 21.65 25.48 92.82 20.73 26.50 92.14 2 0 11.70-999 ?-999 ?-999 ? O2 SO4 F 714 mPHE^F 204 23.66 24.59 91.79 23.07 23.78 91.77 25.16 25.05 89.84 26.17 25.66 89.47 25.02 24.60 91.29 25.64 23.21 91.42 3 0 8.23-999 ?-999 ?-999 ? O2 SO4 F 714 mALA^F 205 24.17 24.75 89.01 23.40 24.26 89.41 22.94 25.36 86.93 21.91 24.83 87.37 24.28 25.13 87.61 25.07 24.08 86.85 2 0 8.23-999 ?-999 ?-999 ? O2 SO4 F 714 mVAL^F 206 22.96 26.15 85.86 23.87 26.50 85.62 22.03 26.37 83.63 23.11 25.96 83.21 21.75 26.45 85.11 21.24 27.88 85.42 3 0 10.99-999 ?-999 ?-999 ? O2 SO4 F 714 mTRP^F 207 21.03 26.74 82.84 20.19 27.00 83.32 21.00 28.22 81.01 19.91 28.77 81.11 21.17 26.76 81.39 20.12 25.88 80.72 3 0 12.58-999 ?-999 ?-999 ? O3 SO4 F 714 mALA^F 208 22.09 28.85 80.61 22.91 28.27 80.55 22.25 30.58 78.79 22.79 29.78 78.01 22.07 30.26 80.27 23.14 30.99 81.08 2 0 12.27-999 ?-999 ?-999 ? O3 SO4 F 714 mTYR^F 209 21.79 31.77 78.42 21.39 32.30 79.17 21.82 33.79 77.08 21.40 34.36 78.08 21.88 32.26 77.04 20.71 31.70 76.23 3 0 13.71-999 ?-999 ?-999 ? O4 SO4 F 718 mARG^F 210 22.24 34.45 76.01 22.56 33.88 75.26 20.77 36.42 75.84 20.05 36.03 74.92 22.20 35.91 75.99 23.07 36.43 74.85 2 0 13.80-999 ?-999 ?-999 ? O4 SO4 F 718 mLYS.F 211 20.36 37.30 76.76 21.06 37.52 77.44 18.46 38.27 75.39 17.26 38.14 75.14 19.01 37.88 76.76 18.99 39.12 77.65 2 0 16.23-999 ?-999 ?-999 ? O4 SO4 F 718 mASP.F 212 19.34 38.73 74.51 20.28 38.75 74.84 18.93 38.07 72.13 18.68 38.33 70.95 18.93 39.18 73.18 19.86 40.31 72.74 2 0 18.31-999 ?-999 ?-999 ? O3 SO4 F 718 mASN.F 213 19.20 36.84 72.55 19.37 36.76 73.53 18.62 34.48 72.25 19.28 33.46 72.43 19.24 35.72 71.62 20.71 35.47 71.22 2 0 18.89-999 ?-999 ?-999 ? O4 SO4 F 718 mPRO.F 214 17.32 34.55 72.60 16.91 35.43 72.39 16.65 32.18 72.37 16.71 32.26 71.14 16.57 33.45 73.22 15.14 33.98 73.29 3 0 19.32-999 ?-999 ?-999 ? O4 SO4 E 705 mPRO.F 215 16.64 31.00 73.01 16.58 31.06 74.00 15.40 29.40 71.57 14.32 29.75 72.07 16.72 29.75 72.26 17.10 28.74 73.34 3 0 17.15-999 ?-999 ?-999 ? O4 SO4 E 705 mPRO~F 216 15.46 28.72 70.42 16.39 28.51 70.12 13.43 27.32 70.44 13.96 26.41 71.07 14.26 28.34 69.67 14.83 27.78 68.37 3 0 16.83-999 ?-999 ?-999 ? O4 SO4 E 705 mALA~F 217 12.11 27.47 70.39 11.80 28.25 69.83 11.48 25.08 70.83 11.30 24.24 71.71 11.21 26.57 71.09 9.77 26.91 70.75 2 0 13.80-999 ?-999 ?-999 ? O4 SO4 E 705 mALA~F 218 11.90 24.74 69.61 12.02 25.50 68.98 13.29 22.76 70.14 13.25 21.59 70.51 12.17 23.35 69.28 12.52 23.22 67.82 2 0 14.00-999 ?-999 ?-999 ? O4 SO4 E 705 mLEU~F 219 14.29 23.57 70.45 14.23 24.50 70.08 14.88 22.82 72.70 15.25 21.81 73.31 15.38 23.08 71.28 16.53 24.09 71.32 3 0 13.56-999 ?-999 ?-999 ? O4 SO4 E 705 mLEU~F 220 14.04 23.71 73.21 13.82 24.48 72.62 12.63 22.30 74.65 12.63 21.58 75.65 13.51 23.53 74.56 12.70 24.76 74.99 3 0 10.37-999 ?-999 ?-999 ? O4 SO4 E 705 mGLN~F 221 11.86 22.03 73.60 11.93 22.66 72.82 11.83 19.61 73.63 11.54 18.65 74.36 10.99 20.87 73.65 10.02 20.85 72.47 2 0 8.92-999 ?-999 ?-999 ? O4 SO4 E 705 mALA~F 222 12.87 19.61 72.81 12.99 20.45 72.28 14.40 18.18 74.05 14.44 17.03 74.50 13.74 18.46 72.70 14.81 18.70 71.63 2 0 10.59-999 ?-999 ?-999 ? O4 SO4 E 705 mMETF 223 14.89 19.23 74.71 14.77 20.10 74.24 14.57 18.51 77.04 14.96 17.67 77.87 15.53 19.08 76.01 16.07 20.42 76.50 2 0 9.35-999 ?-999 ?-999 ? O4 SO4 E 705 mARG~F 224 13.32 18.95 76.99 13.13 19.63 76.28 11.98 17.00 77.60 11.73 16.21 78.50 12.32 18.45 77.91 11.07 19.34 77.86 2 0 5.64-999 ?-999 ?-999 ? O4 SO4 E 705 mGLU~F 225 11.99 16.64 76.32 12.20 17.36 75.67 12.85 14.40 76.51 12.63 13.38 77.16 11.72 15.25 75.95 11.68 15.08 74.42 2 0 7.40-999 ?-999 ?-999 ? O4 SO4 E 705 mALA~F 226 14.08 14.84 76.26 14.10 15.69 75.74 15.28 13.95 78.23 15.60 12.85 78.72 15.27 14.14 76.72 16.52 14.89 76.27 2 0 9.33-999 ?-999 ?-999 ? O1 SO4 E 705 mARG~F 227 14.95 15.01 78.97 14.71 15.83 78.45 13.91 13.89 80.89 14.18 13.16 81.84 14.93 14.93 80.42 14.62 16.29 81.06 2 0 6.70-999 ?-999 ?-999 ? O1 SO4 E 705 mARG~F 228 12.76 13.83 80.24 12.64 14.49 79.50 12.35 11.43 80.47 12.25 10.59 81.37 11.76 12.83 80.64 10.48 12.95 79.80 2 0 -5.38-999 ?-999 ?-999 ? O1 SO4 E 705s mARG~F 229 12.97 11.19 79.32 12.97 11.96 78.67 14.62 9.54 80.13 14.57 8.45 80.70 13.58 9.90 79.07 14.23 9.89 77.68 2 0 9.16-999 ?-999 ?-999 ? O1 SO4 E 705 mGLY~F 230 15.55 10.45 80.39 15.48 11.29 79.86 16.01 9.85 82.75 16.33 8.81 83.33 16.59 10.19 81.39-999.99-999.99-999.99 1 0 10.08-999 ?-999 ?-999 ? O1 SO4 E 705 mILE~F 231 15.16 10.73 83.26 15.00 11.53 82.68 13.75 9.23 84.53 13.71 8.52 85.54 14.52 10.55 84.55 13.55 11.73 84.85 3 0 8.30-999 ?-999 ?-999 ? O1 SO4 E 705 mGLY~F 232 13.16 8.91 83.39 13.30 9.56 82.64 13.15 6.37 83.20 12.60 5.31 83.49 12.38 7.68 83.27-999.99-999.99-999.99 1 0 9.61-999 ?-999 ?-999 ? O1 SO4 E 705 mHIS~F 233 14.43 6.45 82.83 14.74 7.38 82.62 16.62 5.51 83.42 17.69 5.47 82.79 15.27 5.26 82.74 15.47 4.87 81.27 3 0 13.02-999 ?-999 ?-999 ? O1 SO4 E 705 mLEU~F 234 16.57 5.76 84.73 15.64 5.71 85.11 18.77 4.93 85.62 19.97 5.20 85.70 17.75 6.06 85.52 17.33 6.51 86.92 3 0 12.33-999 ?-999 ?-999 ? O3 SO4 F 706 mALA~F 235 18.31 3.69 85.63 17.32 3.60 85.58 20.11 2.58 84.46 21.33 2.43 84.54 19.24 2.58 85.72 18.48 1.26 85.84 2 0 11.58-999 ?-999 ?-999 ? O1 SO4 F 706 mGLU~F 236 19.48 2.77 83.31 18.49 2.89 83.39 21.26 3.89 82.05 22.41 3.65 81.68 20.20 2.80 82.04 19.24 3.04 80.87 2 0 15.10-999 ?-999 ?-999 ? O1 SO4 F 706 mVAL~F 237 20.85 5.09 82.46 19.89 5.13 82.72 22.89 5.97 83.48 24.06 6.24 83.18 21.76 6.22 82.50 21.02 7.51 82.93 3 0 15.02-999 ?-999 ?-999 ? O1 SO4 F 706 mSER~F 238 22.54 5.43 84.64 21.56 5.25 84.74 24.52 4.07 85.19 25.72 4.24 85.35 23.53 5.13 85.66 22.85 4.67 86.95 2 0 11.90-999 ?-999 ?-999 ? O1 SO4 F 706 mGLN~F 239 24.02 2.99 84.61 23.02 2.97 84.51 25.95 2.45 83.16 27.15 2.23 83.33 24.91 1.93 84.15 24.12 0.79 83.53 2 0 13.45-999 ?-999 ?-999 ? O1 SO4 F 706 mARG~F 240 25.48 3.15 82.13 24.49 3.27 82.12 27.54 4.48 81.73 28.68 4.35 81.29 26.38 3.69 81.12 25.60 4.61 80.17 2 0 16.78-999 ?-999 ?-999 ? O1 SO4 F 706 mHIS~F 241 27.25 5.28 82.75 26.29 5.26 83.03 29.02 5.45 84.55 30.12 5.86 84.89 28.27 6.10 83.39 27.63 7.41 83.84 3 0 15.73-999 ?-999 ?-999 ? O1 SO4 F 706 mALA~F 242 28.42 4.43 85.15 27.53 4.18 84.77 30.34 3.07 85.82 31.39 3.24 86.46 29.05 3.74 86.26 28.10 2.71 86.84 2 0 13.33-999 ?-999 ?-999 ? O1 SO4 F 706 mGLU~F 243 30.27 2.30 84.74 29.36 2.26 84.33 32.58 2.54 83.91 33.74 2.25 84.22 31.43 1.59 84.20 31.08 0.85 82.90 2 0 16.41-999 ?-999 ?-999 ? O1 SO4 F 706 mLYS~F 244 32.24 3.67 83.29 31.27 3.76 83.11 33.91 5.26 84.15 35.11 5.54 84.14 33.23 4.67 82.93 32.56 5.79 82.12 2 0 18.60-999 ?-999 ?-999 ? O1 SO4 F 706 mLEU~F 245 33.14 5.45 85.22 32.19 5.16 85.11 34.31 5.03 87.39 34.92 5.42 88.39 33.67 6.03 86.45 32.57 6.78 87.21 3 0 16.62-999 ?-999 ?-999 ? O1 SO4 F 706 mGLY~F 246 34.17 3.74 87.10 33.68 3.54 86.25 33.98 2.80 89.31 34.58 2.72 90.38 34.74 2.75 87.99-999.99-999.99-999.99 1 0 16.19-999 ?-999 ?-999 ? O1 SO4 F 706 mLEU.F 247 32.66 2.96 89.22 32.32 3.04 88.28 30.62 2.08 90.26 30.14 1.84 89.15 31.81 3.01 90.40 31.28 4.42 90.64 3 0 12.42-999 ?-999 ?-999 ? O1 SO4 F 706 mPRO~F 248 30.12 1.55 91.38 30.59 1.81 92.22 27.73 1.39 90.81 27.51 2.56 91.13 28.97 0.65 91.32 28.84 0.15 92.76 3 0 9.79-999 ?-999 ?-999 ? O1 SO4 F 706 mGLU~F 249 26.91 0.70 90.02 27.19 -0.24 89.85 24.83 1.98 90.52 24.32 3.08 90.28 25.72 1.31 89.47 24.91 0.26 88.69 2 0 8.91-999 ?-999 ?-999 ? O1 SO4 F 706 mARG~F 250 24.66 1.35 91.68 25.15 0.49 91.78 24.26 3.29 93.22 23.45 4.14 93.59 23.79 1.94 92.70 23.55 0.98 93.86 2 0 -5.09-999 ?-999 ?-999 ? O1 SO4 F 706s mVAL~F 251 25.57 3.50 93.24 26.13 2.73 92.93 25.73 5.85 92.71 25.21 6.90 93.09 26.11 4.77 93.70 27.65 4.73 93.83 3 0 6.20-999 ?-999 ?-999 ? O1 SO4 F 706 mVAL~F 252 25.98 5.60 91.43 26.40 4.71 91.25 24.16 6.84 90.30 23.73 7.97 90.06 25.66 6.58 90.40 26.19 6.14 89.01 3 0 8.86-999 ?-999 ?-999 ? O1 SO4 F 706 mGLN~F 253 23.36 5.80 90.50 23.82 4.93 90.71 21.38 6.87 91.50 20.64 7.81 91.21 21.91 5.95 90.40 21.21 4.59 90.45 2 0 7.46-999 ?-999 ?-999 ? O1 SO4 F 706 mHIS~F 254 21.75 6.61 92.76 22.35 5.82 92.87 21.78 8.88 93.61 21.05 9.85 93.80 21.28 7.46 93.85 21.78 6.98 95.20 3 0 5.75-999 ?-999 ?-999 ? O1 SO4 F 706 mTYR~F 255 23.04 8.97 93.18 23.50 8.09 93.09 22.78 11.08 91.94 22.48 12.25 92.23 23.66 10.25 92.88 25.02 10.02 92.22 3 0 8.93-999 ?-999 ?-999 ? O4 SO4 F 706 mLEU~F 256 22.35 10.46 90.84 22.66 9.51 90.75 20.08 11.36 90.36 19.46 12.38 90.07 21.50 11.13 89.86 21.47 10.33 88.55 3 0 11.10-999 ?-999 ?-999 ? O1 SO4 F 706 mTRP~F 257 19.57 10.40 91.13 20.19 9.63 91.29 18.10 11.64 92.65 17.02 12.21 92.87 18.22 10.48 91.67 17.87 9.17 92.38 3 0 9.25-999 ?-999 ?-999 ? O3 SO4 F 706 mASN~F 258 19.23 11.98 93.25 20.02 11.44 92.95 19.30 14.46 93.68 19.07 15.41 94.41 19.32 13.02 94.24 20.58 12.77 95.07 2 0 10.00-999 ?-999 ?-999 ? O4 SO4 F 706 mPHE.F 259 19.54 14.62 92.38 19.71 13.77 91.87 18.17 16.50 91.48 17.26 15.75 91.12 19.56 15.95 91.79 20.41 15.98 90.52 3 0 13.49-999 ?-999 ?-999 ? O1 SO4 E 705 mARG.F 260 18.02 17.80 91.65 18.84 18.27 91.98 17.00 19.21 90.03 17.85 20.11 89.94 16.76 18.48 91.36 16.42 19.45 92.49 2 0 11.26-999 ?-999 ?-999 ? O1 SO4 E 705 mTYR.F 261 16.25 18.82 89.00 15.57 18.13 89.23 15.46 20.40 87.12 15.63 20.85 85.99 16.43 19.37 87.65 16.47 18.24 86.63 3 0 8.92-999 ?-999 ?-999 ? O1 SO4 E 705 mHIS.F 262 14.45 20.78 87.89 14.42 20.39 88.81 13.55 23.18 87.76 12.66 23.95 87.40 13.49 21.72 87.34 12.07 21.19 87.59 3 0 -7.78-999 ?-999 ?-999 ? O1 SO4 E 705s mLEU.F 263 14.59 23.56 88.50 15.24 22.84 88.73 13.38 25.50 89.43 12.88 26.51 88.94 14.73 24.96 88.93 15.23 25.80 87.75 3 0 11.45-999 ?-999 ?-999 ? O1 SO4 E 705 mGLU~F 264 12.81 24.82 90.41 13.33 24.02 90.70 11.73 26.32 92.03 12.86 26.78 92.25 11.53 25.21 90.99 10.86 23.98 91.61 2 0 11.12-999 ?-999 ?-999 ? O3 SO4 E 705 mALA~F 265 10.65 26.75 92.67 9.80 26.28 92.41 11.80 27.62 94.73 12.54 28.54 95.05 10.72 27.82 93.66 9.36 28.01 94.33 2 0 14.41-999 ?-999 ?-999 ? O3 SO4 E 705 mPRO~F 266 11.89 26.42 95.30 11.24 25.72 94.99 14.34 26.36 95.77 15.25 26.83 96.47 12.92 26.22 96.32 12.64 24.80 96.83 3 0 16.07-999 ?-999 ?-999 ? O3 SO4 E 705 mASP~F 267 14.53 25.97 94.51 13.72 25.62 94.05 16.20 27.50 93.59 17.37 27.90 93.65 15.85 26.06 93.91 15.92 25.20 92.65 2 0 15.62-999 ?-999 ?-999 ? O3 SO4 E 705 mARG~F 268 15.19 28.30 93.25 14.29 27.86 93.24 15.72 30.43 94.24 16.51 31.37 94.28 15.42 29.71 92.94 14.19 30.33 92.27 2 0 17.04-999 ?-999 ?-999 ? O3 SO4 E 705 mLEU~F 269 15.09 29.97 95.32 14.47 29.20 95.15 16.78 30.41 97.00 17.49 31.40 97.17 15.31 30.56 96.64 14.42 29.88 97.69 3 0 19.33-999 ?-999 ?-999 ? O2 SO4 F 714 mGLY~F 270 17.23 29.16 97.12 16.55 28.45 96.97 19.57 29.59 96.48 20.65 30.04 96.88 18.62 28.89 97.45-999.99-999.99-999.99 1 0 16.64-999 ?-999 ?-999 ? O2 SO4 F 714 mLEU~F 271 19.19 29.68 95.21 18.30 29.26 95.00 20.14 31.84 94.56 21.23 32.41 94.49 20.02 30.35 94.22 19.44 30.19 92.82 3 0 14.12-999 ?-999 ?-999 ? O2 SO4 F 714 mARG~F 272 19.03 32.47 94.92 18.21 31.89 94.93 19.78 34.17 96.54 20.52 35.15 96.63 19.01 33.90 95.26 17.58 34.44 95.43 2 0 16.61-999 ?-999 ?-999 ? O2 SO4 F 714 mGLU~F 273 19.59 33.30 97.54 18.95 32.56 97.33 21.77 33.40 98.59 22.53 34.18 99.17 20.27 33.47 98.82 19.85 32.38 99.82 2 0 17.36-999 ?-999 ?-999 ? O2 SO4 F 714 mPHE~F 274 22.19 32.47 97.74 21.47 31.91 97.33 24.15 33.54 96.73 25.18 34.08 97.12 23.60 32.32 97.45 23.86 31.08 96.60 3 0 13.83-999 ?-999 ?-999 ? O2 SO4 F 714 mALA~F 275 23.46 33.96 95.67 22.65 33.41 95.45 24.15 36.33 95.83 25.18 36.98 95.75 23.90 35.13 94.90 22.86 35.50 93.82 2 0 13.56-999 ?-999 ?-999 ? O2 SO4 F 714 mASP~F 276 23.19 36.61 96.71 22.40 35.99 96.67 24.55 37.66 98.52 25.17 38.68 98.82 23.31 37.72 97.64 22.07 37.80 98.53 2 0 16.18-999 ?-999 ?-999 ? O2 SO4 F 718 mLEU~F 277 24.89 36.45 98.94 24.30 35.71 98.64 27.37 36.30 99.01 28.30 37.02 99.38 26.06 36.26 99.78 25.95 34.92 100.52 3 0 16.17-999 ?-999 ?-999 ? O2 SO4 F 714 mALA~F 278 27.43 35.54 97.92 26.58 35.06 97.70 28.93 36.55 96.13 30.09 36.85 95.85 28.65 35.44 97.12 28.67 34.09 96.38 2 0 12.66-999 ?-999 ?-999 ? O2 SO4 F 718 mVAL~F 279 27.87 37.16 95.59 26.99 36.82 95.90 27.20 39.46 94.94 26.27 39.80 94.20 28.05 38.23 94.61 27.72 37.74 93.19 3 0 10.91-999 ?-999 ?-999 ? O2 SO4 F 718 mPRO.F 280 27.52 40.15 96.05 28.30 39.76 96.54 26.64 42.34 95.38 27.60 42.67 94.70 26.82 41.35 96.51 27.74 41.90 97.59 3 0 13.87-999 ?-999 ?-999 ? O2 SO4 G 715 mGLY.F 281 25.41 42.82 95.17 24.71 42.46 95.78 25.01 43.22 92.72 25.04 43.96 91.72 25.16 43.79 94.12-999.99-999.99-999.99 1 0 12.57-999 ?-999 ?-999 ? O2 SO4 G 715 mHIS.F 282 24.86 41.90 92.63 24.87 41.42 93.51 23.43 41.76 90.64 22.47 42.15 91.30 24.69 41.24 91.34 24.55 39.74 91.53 3 0 11.82-999 ?-999 ?-999 ? O2 SO4 G 715 mALA.F 283 23.45 41.74 89.32 24.30 41.41 88.91 21.12 41.32 88.96 21.30 40.34 89.68 22.30 42.19 88.54 22.58 42.03 87.06 2 0 12.56-999 ?-999 ?-999 ? O2 SO4 G 715 mGLU.F 284 19.92 41.66 88.51 19.89 42.49 87.94 18.79 39.56 88.07 19.08 39.57 86.87 18.76 40.86 88.86 17.46 41.61 88.57 2 0 15.93-999 ?-999 ?-999 ? O4 SO4 F 718 mLEU.F 285 18.49 38.45 88.72 18.29 38.57 89.69 17.17 37.06 87.24 16.07 37.15 87.81 18.47 37.17 88.04 18.58 36.03 89.06 3 0 15.05-999 ?-999 ?-999 ? O4 SO4 F 718 mTHR.F 286 17.28 36.88 85.93 18.22 36.84 85.59 16.00 35.41 84.39 17.01 34.76 84.14 16.09 36.77 85.09 16.04 37.87 84.01 2 0 16.98-999 ?-999 ?-999 ? O4 SO4 F 718 mPHE.F 287 14.77 35.01 84.07 14.05 35.66 84.30 13.66 33.84 82.15 13.56 34.95 81.59 14.52 33.73 83.42 13.88 32.80 84.43 3 0 16.82-999 ?-999 ?-999 ? O4 SO4 E 705 mPRO.G 16 47.24 36.78 61.82 47.53 35.84 61.61 46.51 38.31 63.62 45.49 37.82 64.10 46.81 38.17 62.13 45.56 38.44 61.30 3 0 24.76-999 ?-999 ?-999 ? O1 SO4 G 708 mTYR^G 17 47.40 38.98 64.35 48.18 39.33 63.84 46.12 40.19 66.05 46.19 41.33 65.59 47.21 39.16 65.79 48.52 39.61 66.44 3 0 21.81-999 ?-999 ?-999 ? O1 SO4 G 708 mARG^G 18 45.11 39.79 66.81 45.19 38.86 67.16 44.06 41.28 68.50 44.33 40.60 69.49 43.99 40.67 67.10 42.70 39.87 66.92 2 0 19.24-999 ?-999 ?-999 ? O3 SO4 G 715 mALA^G 19 43.83 42.59 68.57 43.66 43.03 67.69 42.49 43.92 70.10 41.87 44.47 69.18 43.85 43.29 69.84 44.92 44.35 69.83 2 0 16.56-999 ?-999 ?-999 ? O3 SO4 G 715 mGLY^G 20 42.02 43.82 71.34 42.61 43.32 71.97 40.96 45.45 72.78 41.17 45.13 73.95 40.74 44.40 71.71-999.99-999.99-999.99 1 0 13.45-999 ?-999 ?-999 ? O3 SO4 G 715 mTRP.G 21 40.91 46.71 72.38 40.72 46.84 71.41 39.81 48.43 73.74 38.80 48.32 73.05 41.13 47.81 73.31 41.92 48.94 72.64 3 0 12.22-999 ?-999 ?-999 ? O1 SO4 G 715 mILE.G 22 39.83 49.09 74.88 40.69 49.03 75.38 39.36 51.15 75.68 40.17 51.22 76.61 38.67 49.83 75.36 38.05 49.23 76.62 3 0 10.10-999 ?-999 ?-999 ? O1 SO4 G 715 mHIS.G 23 39.05 52.19 74.91 38.35 52.00 74.22 39.30 54.37 76.27 38.88 55.51 76.09 39.70 53.49 75.08 39.58 54.28 73.78 3 0 12.48-999 ?-999 ?-999 ? O1 SO4 G 715 mPHE~G 24 39.44 53.84 77.49 39.77 52.90 77.51 40.07 55.83 78.68 41.19 55.75 78.16 39.14 54.62 78.69 39.43 53.82 79.96 3 0 10.84-999 ?-999 ?-999 ? O1 SO4 G 715 mTHR~G 25 39.62 56.93 79.28 38.70 56.84 79.66 41.84 57.87 79.88 42.82 58.27 79.25 40.42 58.14 79.36 39.76 59.20 80.29 2 0 13.93-999 ?-999 ?-999 ? O1 SO4 G 715 mASN~G 26 41.95 57.18 81.01 41.09 56.87 81.41 44.25 56.10 80.77 45.41 55.96 81.15 43.27 56.94 81.59 43.16 56.33 82.99 2 0 13.48-999 ?-999 ?-999 ? O1 SO4 G 715 mVAL~G 27 43.82 55.55 79.64 42.86 55.72 79.41 45.18 55.53 77.60 46.07 55.10 76.86 44.75 54.76 78.85 44.12 53.39 78.45 3 0 13.55-999 ?-999 ?-999 ? O1 SO4 G 715 mALA~G 28 44.57 56.69 77.38 43.89 56.93 78.07 46.38 57.75 76.00 46.85 57.67 74.87 44.88 57.52 76.22 44.14 58.86 76.34 2 0 15.74-999 ?-999 ?-999 ? O2 SO4 G 708 mPRO~G 29 47.14 58.04 77.07 46.66 58.08 77.95 49.30 57.10 76.22 50.37 57.27 75.63 48.58 58.27 76.90 49.08 58.48 78.34 3 0 12.24-999 ?-999 ?-999 ? O2 SO4 G 708 mILE~G 30 48.70 55.92 76.29 47.83 55.92 76.78 48.71 54.41 74.31 49.45 54.25 73.35 49.29 54.74 75.67 49.12 53.49 76.58 3 0 10.91-999 ?-999 ?-999 ? O1 SO4 G 708 mLEU~G 31 47.38 54.31 74.22 46.90 54.49 75.08 46.45 55.06 71.94 46.43 54.80 70.74 46.71 53.96 72.97 45.38 53.26 73.28 3 0 13.95-999 ?-999 ?-999 ? O1 SO4 G 708 mASP~G 32 46.23 56.29 72.39 46.29 56.39 73.39 46.77 57.45 70.20 46.21 57.61 69.13 45.94 57.38 71.47 46.01 58.73 72.18 2 0 15.87-999 ?-999 ?-999 ? O2 SO4 G 708 mSER.G 33 48.09 57.32 70.31 48.42 57.15 71.23 49.52 56.09 68.63 50.47 56.07 67.85 48.94 57.41 69.12 50.09 58.37 69.38 2 0 14.47-999 ?-999 ?-999 ? O2 SO4 G 708 mLEU.G 34 48.96 54.98 69.10 48.19 55.14 69.72 49.33 53.38 67.22 48.26 53.55 66.62 49.44 53.67 68.71 48.69 52.60 69.50 3 0 13.67-999 ?-999 ?-999 ? O1 SO4 G 708 mGLU.G 35 50.43 52.94 66.63 51.22 52.90 67.25 50.71 51.07 65.17 51.83 50.60 65.36 50.48 52.57 65.22 51.64 53.27 64.52 2 0 15.45-999 ?-999 ?-999 ? O1 SO4 G 708 mLEU.G 36 49.65 50.31 64.92 48.80 50.82 64.79 50.68 48.46 63.72 50.56 48.93 62.60 49.74 48.86 64.84 48.36 48.26 64.60 3 0 16.62-999 ?-999 ?-999 ? O1 SO4 G 708 mPRO.G 37 51.64 47.57 64.01 51.67 47.25 64.95 51.88 46.23 61.95 50.71 45.87 62.12 52.57 47.15 62.95 53.68 46.45 63.73 3 0 17.16-999 ?-999 ?-999 ? O1 SO4 G 708 mPRO.G 38 52.58 45.84 60.88 53.51 46.20 60.81 51.62 43.59 60.52 52.45 43.01 61.23 51.96 44.95 59.89 53.03 44.83 58.81 3 0 20.76-999 ?-999 ?-999 ? O1 SO4 G 708 mGLY.G 39 50.41 43.11 60.26 49.83 43.69 59.69 49.28 41.86 62.14 49.30 40.88 62.89 50.00 41.82 60.80-999.99-999.99-999.99 1 0 22.16-999 ?-999 ?-999 ? O1 SO4 G 708 mVAL^G 40 48.63 42.98 62.44 48.70 43.70 61.75 46.80 44.18 63.57 47.03 45.29 63.10 47.90 43.12 63.69 48.87 43.45 64.88 3 0 20.55-999 ?-999 ?-999 ? O1 SO4 G 708 mTHR^G 41 45.59 43.82 63.99 45.54 42.88 64.34 43.90 44.96 65.30 44.37 44.37 66.27 44.47 44.74 63.91 43.33 44.17 63.02 2 0 21.96-999 ?-999 ?-999 ? O1 SO4 G 708 mALA^G 42 42.88 45.81 65.38 42.59 46.22 64.52 40.80 46.44 66.52 40.39 47.00 65.51 42.26 46.09 66.67 43.00 47.23 67.36 2 0 18.65-999 ?-999 ?-999 ? O1 SO4 G 715 mILE^G 43 40.02 46.08 67.53 40.51 45.60 68.26 38.28 46.82 69.00 39.18 46.89 69.83 38.58 46.35 67.58 37.74 45.09 67.33 3 0 16.88-999 ?-999 ?-999 ? O1 SO4 G 715 mTHR.G 44 37.02 47.12 69.27 36.39 47.00 68.50 35.25 47.04 70.97 34.64 46.26 70.23 36.63 47.59 70.58 36.58 49.13 70.62 2 0 13.81-999 ?-999 ?-999 ? O1 SO4 G 715 mGLY.G 45 34.77 47.44 72.14 35.37 48.06 72.65 33.40 47.21 74.13 34.28 47.88 74.70 33.48 46.99 72.63-999.99-999.99-999.99 1 0 11.84-999 ?-999 ?-999 ? O3 SO4 G 715 mVAL~G 46 32.38 46.67 74.77 31.72 46.18 74.20 33.14 45.76 76.89 33.44 44.72 76.30 32.26 46.82 76.22 30.80 46.64 76.71 3 0 8.74-999 ?-999 ?-999 ? O3 SO4 G 715 mPRO~G 47 33.58 46.02 78.13 33.27 46.89 78.50 33.97 43.62 78.81 34.77 42.72 78.58 34.43 45.08 78.87 34.40 45.64 80.29 3 0 5.24-999 ?-999 ?-999 ? O3 SO4 G 715 mTHR~G 48 32.67 43.38 79.03 32.13 44.21 79.21 32.48 41.30 77.71 33.02 40.20 77.72 32.12 42.03 79.01 30.58 42.03 79.11 2 0 5.95-999 ?-999 ?-999 ? O3 SO4 G 715 mGLN~G 49 32.16 41.94 76.60 31.73 42.83 76.74 33.92 41.18 75.05 34.35 40.14 74.53 32.42 41.37 75.29 31.81 42.29 74.22 2 0 9.29-999 ?-999 ?-999 ? O3 SO4 G 715 mMETG 50 34.72 42.16 75.45 34.26 42.93 75.89 36.84 40.99 76.05 37.62 40.19 75.51 36.17 42.09 75.24 36.81 43.43 75.55 2 0 8.86-999 ?-999 ?-999 ? O3 SO4 G 715 mASN~G 51 36.53 40.94 77.35 35.90 41.64 77.66 36.77 38.53 77.66 37.62 37.64 77.63 37.11 39.92 78.21 36.55 40.02 79.64 2 0 -6.88-999 ?-999 ?-999 ? O3 SO4 F 718s mALA~G 52 35.53 38.35 77.24 34.94 39.16 77.31 35.82 36.75 75.41 36.28 35.63 75.20 35.08 37.07 76.70 33.58 37.10 76.47 2 0 6.99-999 ?-999 ?-999 ? O3 SO4 F 718 mALA~G 53 35.93 37.75 74.54 35.51 38.61 74.84 38.05 37.13 73.50 38.58 36.32 72.75 36.61 37.58 73.27 36.59 38.88 72.48 2 0 10.69-999 ?-999 ?-999 ? O3 SO4 F 718 mLEU~G 54 38.67 37.65 74.56 38.12 38.29 75.10 40.14 35.87 75.38 40.97 35.09 74.91 40.04 37.31 74.88 40.59 38.25 75.95 3 0 10.49-999 ?-999 ?-999 ? O1 SO4 F 718 mLEU~G 55 39.28 35.53 76.33 38.66 36.26 76.61 38.88 33.12 75.89 39.36 31.98 75.95 39.28 34.19 76.90 38.35 34.15 78.12 3 0 8.23-999 ?-999 ?-999 ? O1 SO4 F 718 mSER~G 56 38.02 33.49 74.94 37.74 34.45 74.98 38.48 32.37 72.74 38.45 31.33 72.07 37.55 32.54 73.93 36.16 32.94 73.43 2 0 10.70-999 ?-999 ?-999 ? O1 SO4 F 718 mGLY.G 57 39.31 33.37 72.46 39.25 34.16 73.06 39.85 34.16 70.16 40.43 34.05 69.08 40.22 33.26 71.33-999.99-999.99-999.99 1 0 13.76-999 ?-999 ?-999 ? O1 SO4 F 718 mGLU.G 58 38.86 35.03 70.37 38.47 34.99 71.29 39.40 37.12 69.22 39.59 37.70 68.15 38.42 35.97 69.34 37.03 36.51 69.69 2 0 15.00-999 ?-999 ?-999 ? O3 SO4 F 718 mVAL.G 59 40.03 37.44 70.35 39.76 36.89 71.14 42.21 37.88 71.12 42.05 36.99 71.95 41.01 38.51 70.43 40.47 39.69 71.26 3 0 15.04-999 ?-999 ?-999 ? O3 SO4 F 718 mASP.G 60 43.41 38.33 70.78 43.41 39.08 70.12 45.24 38.56 72.48 46.06 38.05 73.25 44.61 37.75 71.36 45.63 37.48 70.25 2 0 15.91-999 ?-999 ?-999 ? O1 SO4 F 718 mILE^G 61 44.87 39.83 72.57 44.21 40.13 71.88 44.44 41.84 73.89 43.82 42.38 72.97 45.39 40.69 73.62 46.79 41.25 73.25 3 0 14.86-999 ?-999 ?-999 ? O3 SO4 G 715 mALA^G 62 44.31 42.22 75.16 44.86 41.71 75.82 43.72 43.94 76.88 44.41 43.34 77.72 43.40 43.30 75.53 41.96 42.78 75.55 2 0 11.66-999 ?-999 ?-999 ? O1 SO4 G 715 mASN^G 63 43.25 45.16 77.08 42.76 45.57 76.31 42.23 45.44 79.18 41.09 45.72 78.81 43.45 45.82 78.36 43.58 47.34 78.20 2 0 9.43-999 ?-999 ?-999 ? O1 SO4 G 715 mVAL^G 64 42.48 44.76 80.30 43.45 44.61 80.48 41.67 44.65 82.63 42.80 45.00 83.00 41.41 44.28 81.17 41.27 42.74 81.06 3 0 6.33-999 ?-999 ?-999 ? O1 SO4 G 715 mSER^G 65 40.63 44.56 83.45 39.79 44.24 83.01 41.62 43.89 85.61 41.79 42.75 85.18 40.74 44.89 84.87 39.36 44.90 85.51 2 0 -4.76-999 ?-999 ?-999 ? O1 SO4 G 715s mALA~G 66 42.18 44.32 86.74 41.96 45.27 86.98 42.24 42.22 87.97 42.75 41.10 87.98 43.04 43.45 87.54 43.56 44.19 88.75 2 0 7.20-999 ?-999 ?-999 ? O4 SO4 G 715 mVAL~G 67 40.97 42.44 88.31 40.68 43.40 88.26 39.92 40.34 87.61 39.95 39.14 87.83 40.12 41.35 88.73 38.75 41.88 89.21 3 0 5.65-999 ?-999 ?-999 ? O4 SO4 G 715 mGLU~G 68 39.72 40.84 86.39 39.71 41.84 86.34 40.80 39.11 85.05 40.72 37.92 84.74 39.55 39.96 85.25 39.28 40.79 84.00 2 0 5.53-999 ?-999 ?-999 ? O4 SO4 G 715 mPHE~G 69 41.96 39.73 85.23 41.91 40.69 85.49 43.41 38.00 86.15 43.70 36.83 85.89 43.20 39.01 85.04 44.37 40.01 84.98 3 0 8.80-999 ?-999 ?-999 ? O1 SO4 F 718 mILE~G 70 43.25 38.44 87.40 43.00 39.40 87.47 42.59 36.28 88.46 43.12 35.17 88.57 43.43 37.55 88.55 43.09 38.27 89.86 3 0 9.56-999 ?-999 ?-999 ? O2 SO4 F 718 mARG~G 71 41.29 36.44 88.24 41.00 37.39 88.14 40.72 34.35 86.97 40.10 33.30 86.82 40.39 35.29 88.15 38.93 35.75 88.04 2 0 6.55-999 ?-999 ?-999 ? O1 SO4 F 718 mHIS.G 72 41.69 34.73 86.13 42.10 35.62 86.35 43.59 33.80 84.82 44.08 33.60 83.70 42.08 33.89 85.00 41.46 34.39 83.71 3 0 -6.99-999 ?-999 ?-999 ? O1 SO4 F 718s mALA.G 73 44.31 33.94 85.92 43.77 34.08 86.75 46.26 32.55 85.37 47.42 32.42 84.99 45.76 33.89 85.90 46.29 34.14 87.31 2 0 10.71-999 ?-999 ?-999 ? O1 SO4 F 718 mASP.G 74 45.38 31.54 85.35 44.47 31.77 85.68 45.83 30.16 83.35 46.68 29.49 82.77 45.78 30.23 84.86 44.83 29.15 85.39 2 0 11.67-999 ?-999 ?-999 ? O1 SO4 F 718 mTHR.G 75 44.92 30.88 82.71 44.30 31.39 83.31 45.49 32.14 80.64 45.97 32.10 79.50 44.85 30.89 81.26 43.40 30.81 80.81 2 0 10.87-999 ?-999 ?-999 ? O1 SO4 F 718 mLEU^G 76 45.50 33.24 81.39 45.09 33.13 82.29 47.37 34.92 81.56 47.66 34.56 82.70 46.07 34.48 80.89 45.07 35.62 81.06 3 0 11.25-999 ?-999 ?-999 ? O1 SO4 F 718 mALA^G 77 48.14 35.71 80.82 47.78 35.87 79.90 49.31 37.78 81.04 48.52 38.23 80.20 49.39 36.28 81.32 50.59 35.67 80.60 2 0 14.38-999 ?-999 ?-999 ? O1 SO4 F 718 mALA^G 78 50.11 38.56 81.74 50.71 38.09 82.39 51.44 40.56 81.10 52.48 40.06 81.52 50.10 40.01 81.55 49.67 40.71 82.84 2 0 15.33-999 ?-999 ?-999 ? O4 SO4 G 715 mLEU.G 79 51.41 41.58 80.25 50.49 41.85 79.95 53.35 42.62 81.10 52.71 43.02 82.08 52.64 42.24 79.81 52.33 43.49 79.00 3 0 12.75-999 ?-999 ?-999 ? O1 SO4 G 708 mPRO.G 80 54.69 42.49 81.14 55.11 42.15 80.30 55.60 44.31 82.67 55.86 44.67 83.82 55.41 42.83 82.36 56.76 42.13 82.17 3 0 11.70-999 ?-999 ?-999 ? O1 SO4 G 708 mASP.G 81 55.47 45.16 81.67 55.19 44.77 80.79 54.60 47.53 81.55 54.85 48.68 81.19 55.72 46.57 81.90 56.99 46.96 81.16 2 0 8.45-999 ?-999 ?-999 ? O1 SO4 G 708 mPHE.G 82 53.36 47.05 81.64 53.30 46.09 81.92 51.19 47.75 82.44 50.97 46.66 82.96 52.22 47.90 81.34 51.61 47.52 79.99 3 0 9.67-999 ?-999 ?-999 ? O1 SO4 G 708 mSER.G 83 50.57 48.87 82.80 50.84 49.69 82.31 48.80 50.13 83.94 49.09 51.11 83.26 49.58 48.83 83.86 50.28 48.63 85.20 2 0 12.37-999 ?-999 ?-999 ? O3 SO4 G 708 mVAL^G 84 47.78 50.11 84.79 47.61 49.21 85.21 46.90 51.16 86.61 46.05 50.42 87.14 47.01 51.29 85.09 45.63 51.29 84.45 3 0 12.21-999 ?-999 ?-999 ? O1 SO4 G 715 mALA^G 85 47.81 51.84 87.29 48.44 52.37 86.73 48.03 53.22 89.23 48.19 54.15 88.43 47.86 51.80 88.74 49.04 50.95 89.18 2 0 13.90-999 ?-999 ?-999 ? O1 SO4 G 715 mVAL^G 86 48.01 53.40 90.55 47.83 52.56 91.07 48.67 54.53 92.59 48.47 53.48 93.18 48.21 54.71 91.16 46.92 55.58 91.20 3 0 15.50-999 ?-999 ?-999 ? O4 SO4 G 707 mLEU.G 87 49.32 55.56 93.13 49.48 56.32 92.51 48.93 56.61 95.18 49.20 57.81 94.99 49.75 55.53 94.51 51.23 55.85 94.66 3 0 15.44-999 ?-999 ?-999 ? O4 SO4 G 707 mGLY.G 88 47.94 56.20 95.96 47.84 55.21 96.04 45.76 57.31 95.87 45.13 56.32 95.50 47.08 57.17 96.61-999.99-999.99-999.99 1 0 14.38-999 ?-999 ?-999 ? O4 SO4 G 707 mPRO.G 89 45.31 58.54 95.62 45.91 59.27 95.94 44.05 58.40 93.43 45.09 58.44 92.77 44.04 58.78 94.91 43.81 60.27 95.12 3 0 12.54-999 ?-999 ?-999 ? O4 SO4 G 707 mVAL.G 90 42.88 58.02 92.92 42.13 58.02 93.58 41.73 58.62 90.90 41.68 58.81 89.69 42.75 57.65 91.52 42.27 56.19 91.38 3 0 13.19-999 ?-999 ?-999 ? O4 SO4 G 707 mTYR.G 91 40.91 59.23 91.76 41.07 58.97 92.71 38.72 59.68 90.52 37.70 60.37 90.40 39.89 60.20 91.36 40.53 61.39 90.63 3 0 12.18-999 ?-999 ?-999 ? O4 SO4 G 707 mSER.G 92 38.83 58.48 89.95 39.70 58.01 90.12 37.12 56.62 89.66 36.51 55.87 88.89 37.74 57.93 89.14 38.18 57.74 87.68 2 0 13.13-999 ?-999 ?-999 ? O1 SO4 G 715 mVAL^G 93 37.30 56.32 90.94 37.89 56.96 91.43 36.26 55.69 92.90 36.98 55.54 93.89 36.67 55.14 91.54 37.65 53.95 91.75 3 0 11.81-999 ?-999 ?-999 ? O1 SO4 G 715 mASN^G 94 35.10 56.33 92.92 34.58 56.29 92.06 33.32 56.53 94.75 32.37 56.16 94.06 34.62 57.01 94.11 34.47 58.49 93.78 2 0 14.63-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU^G 95 33.29 56.58 96.07 34.14 56.89 96.49 31.54 57.51 97.40 32.13 58.10 98.32 32.11 56.21 96.83 32.48 55.24 97.96 3 0 15.95-999 ?-999 ?-999 ? O2 SO4 G 715 mPHE^G 96 30.43 57.97 96.84 30.08 57.40 96.09 28.81 58.89 98.43 27.94 58.01 98.29 29.78 59.20 97.30 29.00 59.85 96.15 3 0 18.81-999 ?-999 ?-999 ? O2 SO4 G 715 mHIS^G 97 28.94 59.59 99.54 29.68 60.26 99.55 27.67 60.62 101.42 28.39 61.62 101.39 28.03 59.36 100.65 28.59 58.31 101.61 3 0 21.63-999 ?-999 ?-999 ? O2 SO4 G 715 mTHR.G 98 26.55 60.56 102.12 26.07 59.68 102.07 26.14 61.46 104.40 25.83 62.36 105.17 26.07 61.69 102.90 24.63 62.04 102.51 2 0 25.30-999 ?-999 ?-999 ? O2 SO4 G 715 mCYH.G 99 26.53 60.26 104.79 26.73 59.63 104.05 28.01 59.27 106.37 28.61 58.84 105.39 26.65 59.91 106.21 25.57 58.91 106.60 2 0 26.51-999 ?-999 ?-999 ? O2 SO4 G 715 mPRO~G 100 28.53 59.19 107.60 27.97 59.57 108.34 29.82 57.12 107.26 28.80 56.44 107.34 29.84 58.56 107.78 30.06 58.64 109.29 3 0 26.39-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU~G 101 30.96 56.65 106.74 31.71 57.31 106.75 30.48 54.19 107.06 29.73 53.34 106.57 31.06 55.30 106.19 32.52 54.99 105.86 3 0 23.31-999 ?-999 ?-999 ? O2 SO4 G 715 mPRO~G 102 30.81 54.17 108.36 31.43 54.91 108.65 28.77 53.09 109.33 28.18 52.04 109.54 30.30 53.13 109.26 30.92 53.50 110.60 3 0 25.44-999 ?-999 ?-999 ? O2 SO4 G 715 mGLU~G 103 28.14 54.25 109.16 28.74 55.03 108.99 26.00 53.99 107.90 24.78 54.05 107.80 26.68 54.32 109.23 26.27 55.71 109.70 2 0 26.57-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU~G 104 26.79 53.65 106.89 27.77 53.64 107.13 25.36 52.08 105.62 25.78 51.01 106.06 26.27 53.31 105.57 27.44 53.06 104.62 3 0 23.10-999 ?-999 ?-999 ? O2 SO4 G 715 mARG.G 105 24.12 52.22 105.18 23.90 53.14 104.83 22.97 50.45 103.84 22.89 49.23 103.74 23.17 51.11 105.20 21.81 51.58 105.75 2 0 23.37-999 ?-999 ?-999 ? O2 SO4 G 715 mARG^G 106 22.90 51.26 102.80 22.98 52.24 103.02 23.46 51.57 100.41 23.33 52.80 100.36 22.72 50.74 101.45 21.23 50.64 101.12 2 0 20.42-999 ?-999 ?-999 ? O2 SO4 G 715 mVAL^G 107 24.25 50.88 99.60 24.25 49.90 99.76 24.58 51.12 97.18 24.33 49.94 96.91 25.04 51.53 98.57 26.53 51.18 98.73 3 0 17.16-999 ?-999 ?-999 ? O2 SO4 G 715 mALA^G 108 24.46 52.11 96.31 24.70 53.02 96.67 25.18 51.69 93.98 26.15 52.46 93.98 24.02 51.88 94.95 23.14 53.04 94.49 2 0 15.36-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU^G 109 25.08 50.66 93.15 24.25 50.11 93.28 25.50 50.83 90.82 24.57 50.23 90.28 26.08 50.35 92.14 26.33 48.85 92.07 3 0 11.61-999 ?-999 ?-999 ? O2 SO4 G 715 mTHR.G 110 26.03 51.93 90.32 26.79 52.31 90.86 25.88 51.69 87.86 25.04 51.51 86.97 25.54 52.51 89.09 26.09 53.94 88.91 2 0 11.75-999 ?-999 ?-999 ? O2 SO4 G 715 mSER.G 111 27.10 51.17 87.80 27.67 51.36 88.60 27.88 48.96 86.98 28.11 48.61 88.14 27.52 50.40 86.65 28.73 51.09 86.00 2 0 8.36-999 ?-999 ?-999 ? O2 SO4 G 715 mGLN.G 112 27.90 48.12 85.96 27.64 48.53 85.09 29.82 46.76 86.09 30.43 46.96 85.04 28.28 46.72 86.10 27.76 45.90 84.90 2 0 5.97-999 ?-999 ?-999 ? O2 SO4 G 715 mSER~G 113 30.44 46.60 87.25 29.84 46.42 88.03 32.47 45.78 88.41 32.43 46.11 89.60 31.90 46.68 87.33 32.31 48.13 87.60 2 0 -3.23-999 ?-999 ?-999 ? O2 SO4 G 715s mALA~G 114 33.01 44.65 88.00 33.00 44.51 87.00 34.74 44.29 89.70 34.92 44.01 90.89 33.58 43.69 88.93 34.02 42.44 88.18 2 0 -3.83-999 ?-999 ?-999 ? O4 SO4 G 715s mMETG 115 35.53 45.13 89.02 35.25 45.27 88.07 36.37 46.62 90.86 36.81 46.31 91.97 36.69 45.77 89.63 37.40 46.65 88.59 2 0 -4.00-999 ?-999 ?-999 ? O4 SO4 G 715s mSER~G 116 35.59 47.68 90.67 35.30 47.81 89.72 34.51 47.86 92.93 34.78 48.16 94.10 35.21 48.57 91.76 34.31 49.69 91.24 2 0 7.28-999 ?-999 ?-999 ? O4 SO4 G 715 mVAL~G 117 33.61 46.93 92.62 33.48 46.78 91.64 33.87 45.37 94.50 33.81 45.37 95.73 32.89 46.21 93.67 31.81 45.28 93.07 3 0 8.45-999 ?-999 ?-999 ? O2 SO4 G 715 mALA~G 118 34.77 44.67 93.82 34.71 44.76 92.83 36.56 44.69 95.47 36.78 44.28 96.61 35.75 43.84 94.50 36.65 43.17 93.48 2 0 8.48-999 ?-999 ?-999 ? O4 SO4 G 715 mLEU~G 119 37.02 45.85 95.01 36.80 46.06 94.06 36.91 47.26 97.01 37.34 47.30 98.17 37.80 46.72 95.88 38.42 47.87 95.08 3 0 10.33-999 ?-999 ?-999 ? O4 SO4 G 715 mLEU~G 120 35.67 47.64 96.70 35.43 47.55 95.73 34.52 47.07 98.78 34.55 47.33 99.99 34.77 48.15 97.74 33.43 48.59 97.15 3 0 12.43-999 ?-999 ?-999 ? O4 SO4 G 715 mGLU~G 121 34.28 45.85 98.30 34.30 45.80 97.31 35.21 44.39 100.06 35.05 44.08 101.24 34.01 44.72 99.16 33.66 43.51 98.29 2 0 13.30-999 ?-999 ?-999 ? O4 SO4 G 715 mVAL~G 122 36.42 44.47 99.51 36.43 44.74 98.54 37.76 45.21 101.42 38.12 44.86 102.54 37.62 44.20 100.29 38.90 44.26 99.41 3 0 14.35-999 ?-999 ?-999 ? O4 SO4 G 715 mLEU~G 123 37.46 46.47 101.11 37.17 46.60 100.16 36.51 47.46 103.18 36.79 47.73 104.34 37.57 47.56 102.08 37.47 48.91 101.37 3 0 16.48-999 ?-999 ?-999 ? O4 SO4 G 715 mLEU~G 124 35.30 47.07 102.80 35.21 46.89 101.82 34.48 45.73 104.71 34.29 45.84 105.92 34.22 46.92 103.77 32.88 46.72 103.05 3 0 18.04-999 ?-999 ?-999 ? O4 SO4 G 715 mARG~G 125 34.92 44.60 104.16 35.04 44.62 103.16 36.22 43.82 106.05 36.11 43.42 107.20 35.20 43.44 104.99 35.74 42.27 104.17 2 0 19.00-999 ?-999 ?-999 ? O4 SO4 G 715 mGLN~G 126 37.21 44.62 105.66 37.18 44.88 104.69 37.64 45.85 107.74 37.96 45.60 108.90 38.23 45.05 106.60 39.28 45.90 105.89 2 0 20.70-999 ?-999 ?-999 ? O4 SO4 G 715 mLYS~G 127 36.79 46.81 107.43 36.60 46.91 106.45 35.08 46.93 109.21 34.46 47.51 110.10 36.20 47.65 108.46 35.64 48.94 107.85 2 0 22.70-999 ?-999 ?-999 ? O4 SO4 G 715 mGLY~G 128 34.84 45.68 108.85 35.43 45.31 108.13 32.41 45.46 109.08 31.42 45.20 109.76 33.78 44.94 109.51-999.99-999.99-999.99 1 0 23.60-999 ?-999 ?-999 ? O4 SO4 G 715 mLEU.G 129 32.35 46.18 107.97 33.24 46.32 107.53 30.41 45.76 106.50 31.05 44.89 105.90 31.09 46.72 107.46 31.33 48.06 106.77 3 0 22.15-999 ?-999 ?-999 ? O4 SO4 G 715 mSER.G 130 29.10 45.92 106.34 28.70 46.68 106.86 27.05 45.65 104.94 25.97 45.05 105.06 28.34 45.04 105.47 28.02 43.76 106.23 2 0 20.92-999 ?-999 ?-999 ? O2 SO4 G 715 mPRO.G 131 27.12 46.85 104.35 28.03 47.25 104.30 25.37 46.71 102.61 26.11 45.97 101.96 25.90 47.47 103.82 26.37 48.87 103.46 3 0 20.31-999 ?-999 ?-999 ? O2 SO4 G 715 mVAL^G 132 24.08 46.90 102.32 23.62 47.51 102.95 23.87 46.88 99.86 23.83 48.10 99.71 23.43 46.25 101.18 21.90 46.38 101.30 3 0 19.08-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU^G 133 24.26 46.06 98.90 24.24 45.09 99.14 23.61 46.31 96.57 23.19 45.19 96.39 24.70 46.56 97.60 25.98 45.85 97.15 3 0 15.46-999 ?-999 ?-999 ? O2 SO4 G 715 mGLU^G 134 23.18 47.37 95.89 23.62 48.23 96.12 22.42 47.96 93.60 22.98 49.05 93.61 22.13 47.22 94.90 20.80 47.75 95.43 2 0 15.38-999 ?-999 ?-999 ? O2 SO4 G 715 mARG^G 135 22.02 47.35 92.49 21.61 46.45 92.63 21.08 49.05 91.13 20.00 48.87 91.68 22.17 47.99 91.18 21.91 46.99 90.06 2 0 13.50-999 ?-999 ?-999 ? O2 SO4 G 715 mALA.G 136 21.38 50.16 90.46 22.30 50.17 90.07 20.99 52.12 89.23 22.16 51.98 88.86 20.43 51.25 90.33 20.35 52.03 91.62 2 0 15.65-999 ?-999 ?-999 ? O2 SO4 G 715 mGLU.G 137 20.18 53.02 88.70 19.25 53.05 89.08 20.52 55.34 87.98 19.59 55.74 88.68 20.66 53.87 87.63 19.91 53.56 86.34 2 0 16.04-999 ?-999 ?-999 ? O2 SO4 G 715 mGLY.G 138 21.46 56.14 87.48 22.16 55.68 86.92 22.77 58.10 88.18 23.80 57.45 88.02 21.43 57.56 87.74-999.99-999.99-999.99 1 0 17.74-999 ?-999 ?-999 ? O2 SO4 G 715 mTHR~G 139 22.76 59.30 88.74 21.85 59.72 88.80 24.05 59.87 90.71 23.05 59.66 91.40 23.97 59.95 89.20 23.98 61.42 88.82 2 0 18.17-999 ?-999 ?-999 ? O2 SO4 G 715 mALA~G 140 25.26 60.05 91.24 25.98 60.22 90.57 24.51 60.90 93.42 23.96 60.52 94.44 25.48 59.99 92.67 26.92 60.38 93.00 2 0 18.51-999 ?-999 ?-999 ? O2 SO4 G 715 mGLU~G 141 24.30 62.10 92.90 24.79 62.30 92.05 21.93 62.66 93.47 21.19 62.82 94.44 23.41 63.03 93.58 23.65 64.46 93.08 2 0 22.24-999 ?-999 ?-999 ? O2 SO4 G 715 mSER~G 142 21.51 62.14 92.32 22.20 62.04 91.61 19.82 60.54 93.05 18.79 60.49 93.72 20.11 61.76 92.18 19.79 61.43 90.72 2 0 22.61-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU~G 143 20.73 59.58 93.04 21.52 59.76 92.46 20.66 58.66 95.33 19.95 58.06 96.14 20.56 58.37 93.84 21.59 57.31 93.42 3 0 20.60-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU~G 144 21.54 59.59 95.69 22.05 59.99 94.93 20.49 60.76 97.54 20.18 60.82 98.74 21.72 59.97 97.08 22.99 60.83 97.21 3 0 22.46-999 ?-999 ?-999 ? O2 SO4 G 715 mALA~G 145 19.77 61.34 96.58 20.13 61.21 95.66 17.35 61.20 96.82 16.24 61.62 97.13 18.58 62.10 96.89 18.42 63.27 95.90 2 0 25.58-999 ?-999 ?-999 ? O2 SO4 G 715 mALA.G 146 17.56 59.95 96.42 18.52 59.73 96.22 16.61 57.77 97.18 16.39 56.64 96.73 16.46 59.00 96.30 16.30 58.59 94.83 2 0 24.82-999 ?-999 ?-999 ? O2 SO4 G 715 mGLY.G 147 17.03 57.98 98.43 17.24 58.93 98.66 18.38 55.98 99.40 18.28 54.79 99.71 17.14 56.86 99.35-999.99-999.99-999.99 1 0 24.79-999 ?-999 ?-999 ? O2 SO4 G 715 mTYR.G 148 19.55 56.54 99.09 19.50 57.50 98.83 21.78 56.48 100.04 21.93 57.69 99.96 20.79 55.76 99.15 21.38 55.57 97.75 3 0 21.80-999 ?-999 ?-999 ? O2 SO4 G 715 mASP.G 149 22.45 55.72 100.90 22.22 54.75 100.88 24.73 56.57 101.02 25.47 57.50 101.32 23.45 56.30 101.79 23.75 55.35 102.94 2 0 22.43-999 ?-999 ?-999 ? O2 SO4 G 715 mGLY^G 150 24.99 55.72 100.03 24.32 54.99 99.90 25.97 55.37 97.82 25.09 54.54 97.56 26.19 55.86 99.23-999.99-999.99-999.99 1 0 19.13-999 ?-999 ?-999 ? O2 SO4 G 715 mVAL^G 151 26.78 55.89 96.90 27.44 56.56 97.26 28.13 55.36 94.98 28.95 56.27 95.10 26.70 55.52 95.50 25.96 56.61 94.67 3 0 16.16-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU^G 152 28.42 54.20 94.41 27.67 53.54 94.39 29.73 54.23 92.38 28.85 53.75 91.66 29.75 53.94 93.87 30.16 52.48 94.10 3 0 12.87-999 ?-999 ?-999 ? O2 SO4 G 715 mARG^G 153 30.69 55.04 91.93 31.31 55.39 92.63 32.25 55.19 90.05 33.19 55.30 90.86 30.80 55.37 90.51 30.34 56.80 90.25 2 0 11.76-999 ?-999 ?-999 ? O2 SO4 G 715 mILE^G 154 32.43 54.91 88.77 31.58 54.85 88.24 33.88 55.48 86.90 32.93 56.07 86.42 33.75 54.71 88.20 34.01 53.23 87.88 3 0 9.82-999 ?-999 ?-999 ? O2 SO4 G 715 mGLY~G 155 35.08 55.47 86.34 35.78 54.96 86.84 35.05 57.63 85.00 34.97 58.33 86.02 35.33 56.15 85.08-999.99-999.99-999.99 1 0 10.37-999 ?-999 ?-999 ? O1 SO4 G 715 mASP~G 156 34.90 58.11 83.77 34.98 57.43 83.05 33.51 60.12 84.33 33.60 61.26 84.80 34.65 59.53 83.52 34.42 59.75 82.03 2 0 13.79-999 ?-999 ?-999 ? O1 SO4 G 715 mASP~G 157 32.43 59.36 84.51 32.45 58.47 84.07 31.82 60.17 86.70 31.54 61.23 87.24 31.32 59.87 85.30 30.18 58.85 85.40 2 0 14.81-999 ?-999 ?-999 ? O2 SO4 G 715 mALA~G 158 32.55 59.21 87.28 32.69 58.39 86.72 33.96 60.63 88.70 33.78 61.49 89.56 33.08 59.39 88.63 33.88 58.14 89.07 2 0 14.49-999 ?-999 ?-999 ? O2 SO4 G 715 mLEU~G 159 34.90 60.74 87.77 34.94 59.98 87.12 34.98 63.17 87.63 35.20 64.13 88.37 35.79 61.89 87.75 36.75 61.77 86.57 3 0 14.07-999 ?-999 ?-999 ? O4 SO4 G 707 mARG~G 160 34.02 63.16 86.70 33.94 62.30 86.20 32.36 64.72 87.68 32.33 65.90 88.04 33.17 64.31 86.45 32.23 64.01 85.27 2 0 15.41-999 ?-999 ?-999 ? O4 SO4 G 707 mGLU~G 161 31.72 63.76 88.35 31.83 62.84 87.97 31.77 64.54 90.72 31.40 65.46 91.44 30.93 64.09 89.53 30.04 62.91 89.92 2 0 17.08-999 ?-999 ?-999 ? O4 SO4 G 707 mTRP~G 162 32.91 63.87 90.93 33.08 63.12 90.29 34.16 65.71 91.88 34.09 66.47 92.85 33.81 64.23 92.02 35.09 63.40 91.92 3 0 14.43-999 ?-999 ?-999 ? O4 SO4 G 707 mTYR~G 163 34.53 66.12 90.67 34.53 65.42 89.96 33.72 68.44 90.67 33.87 69.52 91.23 34.90 67.51 90.44 35.44 67.70 89.03 3 0 12.27-999 ?-999 ?-999 ? O4 SO4 G 707 mGLY~G 164 32.54 68.02 90.23 32.54 67.12 89.79 30.93 68.94 91.86 30.19 69.85 92.22 31.36 68.84 90.41-999.99-999.99-999.99 1 0 15.57-999 ?-999 ?-999 ? O4 SO4 G 707 mVAL~G 165 31.39 68.03 92.70 32.00 67.34 92.29 32.04 68.79 94.96 31.70 69.51 95.90 31.02 68.05 94.11 30.89 66.61 94.69 3 0 16.42-999 ?-999 ?-999 ? O4 SO4 G 707 mVAL~G 166 33.31 68.63 94.61 33.45 68.09 93.78 35.09 70.42 94.79 35.86 71.10 95.48 34.39 69.20 95.39 35.41 68.07 95.67 3 0 13.48-999 ?-999 ?-999 ? O4 SO4 G 707 mGLY~G 167 34.82 70.70 93.52 34.17 70.09 93.08 34.75 73.16 93.05 33.90 73.28 93.94 35.47 71.83 92.86-999.99-999.99-999.99 1 0 11.80-999 ?-999 ?-999 ? O4 SO4 G 707 mPRO.G 168 35.06 74.17 92.23 34.54 75.00 92.43 37.44 74.50 91.62 37.62 74.90 92.77 36.05 74.11 91.14 35.51 75.12 90.15 3 0 11.56-999 ?-999 ?-999 ? O4 SO4 G 707 mLEU.G 169 38.43 74.36 90.74 38.14 73.98 89.86 39.96 76.22 90.74 39.05 76.87 90.23 39.80 74.73 91.04 40.78 73.96 90.17 3 0 8.47-999 ?-999 ?-999 ? O4 SO4 G 707 mTHR.G 170 41.13 76.76 91.07 41.76 76.12 91.51 42.96 78.17 90.53 43.66 77.22 90.88 41.46 78.15 90.79 41.11 79.07 91.98 2 0 9.07-999 ?-999 ?-999 ? O1 SO4 G 707 mPRO.G 171 43.47 79.24 89.90 42.81 79.94 89.66 45.75 78.96 90.84 46.74 78.23 90.74 44.91 79.32 89.62 45.08 80.77 89.18 3 0 7.97-999 ?-999 ?-999 ? O1 SO4 G 707 mGLU.G 172 45.34 79.48 91.99 44.55 80.09 91.92 45.40 77.85 93.71 44.29 77.50 93.30 46.01 79.18 93.25 45.76 80.30 94.26 2 0 7.87-999 ?-999 ?-999 ? O1 SO4 G 707 mARG.G 173 46.11 77.10 94.55 46.99 77.50 94.81 45.74 74.71 93.96 45.43 74.92 92.78 45.62 75.80 95.03 44.17 75.89 95.50 2 0 6.36-999 ?-999 ?-999 ? O1 SO4 G 707 mTHR~G 174 46.16 73.54 94.39 46.34 73.50 95.38 45.20 71.40 93.59 44.34 71.49 94.46 46.35 72.41 93.51 47.68 71.72 93.84 2 0 -3.54-999 ?-999 ?-999 ? O1 SO4 G 707s mMETG 175 45.19 70.44 92.66 45.94 70.49 92.01 44.27 68.50 93.85 43.26 68.11 94.44 44.15 69.42 92.63 44.25 68.59 91.35 2 0 -3.60-999 ?-999 ?-999 ? O4 SO4 G 707s mTHR~G 176 45.50 68.18 94.22 46.22 68.58 93.65 45.44 68.01 96.68 45.61 67.42 97.74 45.76 67.32 95.36 47.25 66.89 95.42 2 0 5.81-999 ?-999 ?-999 ? O4 SO4 G 707 mSER~G 177 44.96 69.25 96.62 44.84 69.61 95.70 43.16 70.26 97.98 42.70 70.74 99.01 44.65 69.98 97.84 45.40 71.31 97.87 2 0 7.78-999 ?-999 ?-999 ? O4 SO4 G 707 mLEU~G 178 42.40 69.96 96.94 42.91 69.58 96.16 40.35 69.45 98.15 40.96 68.53 98.72 40.97 70.16 96.94 40.39 69.59 95.65 3 0 8.82-999 ?-999 ?-999 ? O4 SO4 G 707 mPRO.G 179 39.15 69.86 98.58 38.74 70.62 98.06 37.96 67.84 99.32 38.08 67.43 98.16 38.52 69.20 99.73 37.42 70.18 100.12 3 0 12.56-999 ?-999 ?-999 ? O4 SO4 G 707 mHIS.G 180 37.35 67.15 100.27 37.32 67.59 101.16 35.27 65.91 100.22 34.58 64.90 100.14 36.76 65.84 100.00 37.37 64.79 100.92 3 0 14.59-999 ?-999 ?-999 ? O4 SO4 G 707 mTHR^G 181 34.78 67.10 100.51 35.46 67.84 100.52 32.84 68.48 100.00 33.59 69.39 99.64 33.37 67.30 100.76 33.13 67.53 102.26 2 0 17.26-999 ?-999 ?-999 ? O4 SO4 G 707 mGLY^G 182 31.54 68.47 99.75 31.05 67.67 100.09 29.42 69.36 99.10 28.91 68.28 98.79 30.91 69.55 99.02-999.99-999.99-999.99 1 0 18.16-999 ?-999 ?-999 ? O4 SO4 G 707 mARG.G 183 28.71 70.40 99.52 29.26 71.21 99.75 26.80 69.13 100.43 25.88 68.44 100.01 27.27 70.36 99.65 26.62 70.38 98.26 2 0 21.69-999 ?-999 ?-999 ? O4 SO4 G 707 mGLY.G 184 27.45 68.88 101.55 28.19 69.51 101.77 27.46 66.36 101.84 27.20 65.34 102.48 27.08 67.74 102.38-999.99-999.99-999.99 1 0 23.27-999 ?-999 ?-999 ? O4 SO4 G 707 mILE^G 185 28.06 66.32 100.66 28.22 67.21 100.22 29.95 64.81 100.20 30.77 65.68 99.86 28.45 65.05 100.08 28.05 64.97 98.60 3 0 21.43-999 ?-999 ?-999 ? O4 SO4 G 707 mTHR^G 186 30.31 63.64 100.71 29.55 63.05 100.96 32.07 62.29 99.78 31.31 61.38 99.49 31.71 63.28 100.88 31.96 62.61 102.25 2 0 19.67-999 ?-999 ?-999 ? O4 SO4 G 707 mVAL^G 187 33.22 62.50 99.15 33.74 63.30 99.45 34.88 60.82 98.63 35.95 61.38 98.85 33.68 61.60 98.10 34.09 62.36 96.82 3 0 17.51-999 ?-999 ?-999 ? O4 SO4 G 707 mTHR^G 188 34.68 59.52 98.85 33.75 59.21 98.67 36.36 57.96 98.14 35.67 57.26 97.40 35.75 58.66 99.34 35.22 57.59 100.30 2 0 18.32-999 ?-999 ?-999 ? O4 SO4 G 707 mASP^G 189 37.66 58.17 97.97 38.06 58.77 98.67 38.90 56.21 97.31 39.65 56.07 98.28 38.43 57.60 96.88 39.60 58.53 96.58 2 0 16.45-999 ?-999 ?-999 ? O4 SO4 G 707 mLEU~G 190 38.46 55.18 96.60 37.88 55.42 95.83 40.31 53.54 96.87 40.84 52.78 97.68 38.83 53.82 96.96 38.06 52.82 96.09 3 0 14.85-999 ?-999 ?-999 ? O4 SO4 G 715 mALA~G 191 40.99 54.15 95.91 40.45 54.74 95.32 43.14 54.50 97.01 44.12 53.94 97.49 42.43 53.93 95.79 42.96 54.58 94.52 2 0 15.21-999 ?-999 ?-999 ? O4 SO4 G 715 mGLN~G 192 42.62 55.62 97.52 41.83 55.97 97.02 42.93 55.37 99.92 43.79 55.23 100.80 43.18 56.26 98.71 42.53 57.63 98.92 2 0 16.58-999 ?-999 ?-999 ? O4 SO4 G 707 mGLU~G 193 41.74 54.78 99.97 41.12 55.01 99.22 42.41 52.74 101.05 42.87 52.30 102.10 41.40 53.89 101.07 39.97 53.34 100.89 2 0 18.69-999 ?-999 ?-999 ? O4 SO4 G 715 mTRP~G 194 42.75 52.28 99.86 42.29 52.73 99.09 45.06 51.62 100.27 45.72 50.86 100.98 43.72 51.20 99.70 43.89 50.83 98.23 3 0 17.19-999 ?-999 ?-999 ? O4 SO4 G 715 mPHE~G 195 45.47 52.85 99.97 44.86 53.38 99.39 46.74 53.40 102.00 47.68 52.92 102.65 46.74 53.32 100.48 47.10 54.70 99.92 3 0 19.60-999 ?-999 ?-999 ? O4 SO4 G 707 mASP~G 196 45.71 54.00 102.58 45.01 54.35 101.96 45.72 52.71 104.67 46.33 52.53 105.71 45.65 54.10 104.04 44.37 54.81 104.50 2 0 21.08-999 ?-999 ?-999 ? O4 SO4 G 707 mLEU~G 197 45.11 51.74 104.00 44.67 52.03 103.15 46.40 49.59 104.31 46.85 48.91 105.24 45.10 50.36 104.48 43.99 49.57 103.79 3 0 21.47-999 ?-999 ?-999 ? O4 SO4 G 715 mTHR~G 198 47.02 49.70 103.14 46.58 50.32 102.49 49.52 49.76 102.61 50.62 49.20 102.61 48.24 48.95 102.84 48.04 48.07 101.61 2 0 21.32-999 ?-999 ?-999 ? O4 SO4 G 715 mGLY~G 199 49.38 51.06 102.38 48.43 51.39 102.39 51.17 51.67 100.78 52.23 52.20 100.47 50.54 51.91 102.14-999.99-999.99-999.99 1 0 21.99-999 ?-999 ?-999 ? O4 SO4 G 707 mHIS.G 200 50.50 50.88 99.95 49.63 50.53 100.31 50.10 51.02 97.50 48.95 51.40 97.74 51.01 50.55 98.63 51.20 49.03 98.54 3 0 20.58-999 ?-999 ?-999 ? O4 SO4 G 715 mPRO.G 201 50.60 51.01 96.26 51.54 50.69 96.17 48.73 50.37 94.79 48.83 49.22 95.25 49.75 51.44 95.15 50.75 51.68 94.03 3 0 18.01-999 ?-999 ?-999 ? O4 SO4 G 715 mPHE^G 202 47.73 50.75 94.00 47.73 51.71 93.73 46.80 49.68 92.06 47.01 50.68 91.38 46.74 49.78 93.57 45.33 50.21 93.99 3 0 14.25-999 ?-999 ?-999 ? O4 SO4 G 715 mTHR^G 203 46.66 48.46 91.54 46.53 47.74 92.22 45.27 47.88 89.69 44.71 46.88 90.11 46.68 48.23 90.11 47.63 47.07 89.73 2 0 12.11-999 ?-999 ?-999 ? O4 SO4 G 715 mPHE^G 204 44.70 48.73 88.84 45.30 49.49 88.57 43.21 47.75 87.11 42.18 47.10 86.89 43.34 48.57 88.37 42.72 49.94 88.12 3 0 8.74-999 ?-999 ?-999 ? O1 SO4 G 715 mALA^G 205 44.24 47.76 86.28 45.03 48.30 86.59 45.56 46.73 84.44 46.55 47.40 84.75 44.18 47.03 85.03 43.36 47.83 84.03 2 0 8.19-999 ?-999 ?-999 ? O1 SO4 G 715 mVAL^G 206 45.60 45.72 83.59 44.72 45.28 83.43 46.52 44.91 81.49 45.38 45.02 81.05 46.83 45.28 82.94 47.41 44.02 83.65 3 0 10.82-999 ?-999 ?-999 ? O1 SO4 G 715 mTRP^G 207 47.53 44.50 80.74 48.42 44.51 81.20 47.53 42.57 79.37 48.61 42.07 79.66 47.34 44.08 79.35 48.37 44.74 78.42 3 0 12.39-999 ?-999 ?-999 ? O1 SO4 G 715 mALA^G 208 46.46 41.85 79.07 45.65 42.37 78.81 46.36 39.69 77.80 45.67 40.16 76.89 46.50 40.40 79.14 45.40 39.90 80.09 2 0 12.80-999 ?-999 ?-999 ? O3 SO4 G 715 mTYR^G 209 47.02 38.54 77.71 47.54 38.31 78.53 46.94 36.25 76.97 47.21 35.95 78.14 46.98 37.70 76.52 48.22 37.96 75.66 3 0 14.09-999 ?-999 ?-999 ? O1 SO4 F 718 mARG^G 210 46.57 35.35 76.06 46.34 35.72 75.16 47.95 33.41 76.42 48.72 33.65 75.50 46.53 33.94 76.41 45.69 33.15 75.40 2 0 13.63-999 ?-999 ?-999 ? O1 SO4 F 718 mLYS.G 211 48.30 32.70 77.49 47.58 32.59 78.17 50.08 31.35 76.38 51.26 31.36 76.04 49.63 32.14 77.61 49.71 31.23 78.84 2 0 16.01-999 ?-999 ?-999 ? O1 SO4 F 718 mASP.G 212 49.14 30.68 75.72 48.21 30.76 76.09 49.67 30.72 73.28 49.94 30.16 72.21 49.49 29.88 74.54 48.43 28.79 74.28 2 0 17.90-999 ?-999 ?-999 ? O1 SO4 F 718 mASN.G 213 49.54 32.03 73.39 49.36 32.38 74.31 50.21 34.27 72.47 49.52 35.27 72.27 49.66 32.87 72.20 48.29 32.96 71.53 2 0 18.76-999 ?-999 ?-999 ? O1 SO4 F 718 mPRO.G 214 51.48 34.35 72.91 51.92 33.46 73.00 52.14 36.62 72.07 52.17 36.23 70.90 52.16 35.62 73.22 53.58 35.17 73.57 3 0 19.06-999 ?-999 ?-999 ? O1 SO4 G 708 mPRO.G 215 52.12 37.92 72.40 52.11 38.09 73.38 53.41 39.10 70.65 54.46 38.74 71.17 52.09 38.99 71.40 51.81 40.22 72.24 3 0 16.76-999 ?-999 ?-999 ? O1 SO4 G 708 mPRO~G 216 53.37 39.60 69.41 52.46 39.85 69.09 55.42 40.94 69.09 54.88 41.97 69.49 54.58 39.76 68.61 54.04 39.96 67.20 3 0 16.45-999 ?-999 ?-999 ? O1 SO4 G 708 mALA~G 217 56.74 40.77 69.03 57.02 39.89 68.66 57.39 43.18 68.87 57.60 44.19 69.53 57.67 41.80 69.47 59.09 41.37 69.15 2 0 13.60-999 ?-999 ?-999 ? O1 SO4 G 708 mALA~G 218 56.93 43.22 67.62 56.79 42.32 67.19 55.54 45.27 67.63 55.56 46.50 67.65 56.67 44.49 66.96 56.35 44.28 65.49 2 0 13.66-999 ?-999 ?-999 ? O1 SO4 G 708 mLEU~G 219 54.56 44.56 68.16 54.66 43.57 68.06 53.93 45.83 70.15 53.56 46.95 70.48 53.45 45.22 68.83 52.32 44.22 69.10 3 0 13.03-999 ?-999 ?-999 ? O1 SO4 G 708 mLEU~G 220 54.76 45.10 70.89 55.00 44.20 70.52 56.02 46.91 71.95 55.86 47.87 72.71 55.24 45.62 72.15 56.11 44.59 72.87 3 0 9.89-999 ?-999 ?-999 ? O1 SO4 G 708 mGLN~G 221 56.86 46.94 70.92 56.90 46.10 70.38 56.73 49.26 70.21 56.90 50.40 70.64 57.65 48.13 70.64 58.68 47.85 69.53 2 0 8.47-999 ?-999 ?-999 ? O1 SO4 G 708 mALA~G 222 55.76 48.96 69.36 55.73 48.00 69.07 54.11 50.58 70.11 53.86 51.79 70.17 54.83 49.98 68.90 53.83 49.38 67.93 2 0 10.29-999 ?-999 ?-999 ? O1 SO4 G 708 mMETG 223 53.79 49.73 71.09 54.06 48.78 70.92 54.00 51.06 73.17 53.55 52.07 73.71 53.10 50.19 72.28 52.57 49.00 73.09 2 0 8.84-999 ?-999 ?-999 ? O1 SO4 G 708 mARG~G 224 55.26 50.67 73.32 55.50 49.83 72.82 56.47 52.80 73.51 56.68 53.79 74.21 56.18 51.44 74.14 57.47 50.64 74.36 2 0 5.09-999 ?-999 ?-999 ? O1 SO4 G 708 mGLU~G 225 56.45 52.85 72.19 56.26 51.98 71.74 55.47 54.99 71.60 55.58 56.22 71.60 56.70 54.09 71.48 57.01 53.80 70.01 2 0 6.99-999 ?-999 ?-999 ? O1 SO4 G 708 mALA~G 226 54.31 54.36 71.70 54.36 53.37 71.69 53.04 55.74 73.23 52.77 56.93 73.36 53.07 55.11 71.84 51.88 54.18 71.63 2 0 9.20-999 ?-999 ?-999 ? O1 SO4 G 708 mARG~G 227 53.32 54.94 74.25 53.52 53.99 73.99 54.37 56.55 75.78 54.12 57.56 76.44 53.34 55.43 75.63 53.68 54.30 76.60 2 0 7.30-999 ?-999 ?-999 ? O2 SO4 G 708 mARG~G 228 55.53 56.36 75.16 55.59 55.49 74.67 56.07 58.71 74.70 56.37 59.75 75.27 56.60 57.35 75.20 57.77 56.88 74.33 2 0 -5.11-999 ?-999 ?-999 ? O2 SO4 G 708s mARG~G 229 55.27 58.68 73.64 55.10 57.76 73.27 53.64 60.52 73.97 53.67 61.72 74.25 54.70 59.90 73.07 54.11 59.62 71.69 2 0 8.83-999 ?-999 ?-999 ? O2 SO4 G 708 mGLY~G 230 52.70 59.70 74.43 52.77 58.75 74.13 52.24 60.86 76.55 51.87 61.97 76.91 51.65 60.21 75.30-999.99-999.99-999.99 1 0 10.45-999 ?-999 ?-999 ? O2 SO4 G 708 mILE~G 231 53.15 60.16 77.21 53.37 59.27 76.81 54.56 61.96 78.09 54.63 62.88 78.90 53.78 60.69 78.41 54.75 59.65 79.02 3 0 8.77-999 ?-999 ?-999 ? O2 SO4 G 708 mGLY~G 232 55.13 62.02 76.89 54.99 61.23 76.30 55.07 64.41 76.15 55.60 65.52 76.05 55.90 63.20 76.52-999.99-999.99-999.99 1 0 9.49-999 ?-999 ?-999 ? O2 SO4 G 708 mHIS~G 233 53.77 64.21 75.96 53.47 63.27 76.09 51.52 65.20 76.31 50.46 65.14 75.68 52.87 65.30 75.59 52.66 65.30 74.06 3 0 12.98-999 ?-999 ?-999 ? O2 SO4 G 708 mLEU~G 234 51.56 65.19 77.64 52.48 65.25 78.03 49.34 66.20 78.10 48.13 65.94 78.01 50.34 65.10 78.43 50.66 65.16 79.93 3 0 12.17-999 ?-999 ?-999 ? O3 SO4 G 707 mALA~G 235 49.83 67.42 77.91 50.83 67.50 77.98 48.10 68.20 76.37 46.88 68.35 76.40 48.94 68.52 77.61 49.72 69.81 77.41 2 0 11.34-999 ?-999 ?-999 ? O2 SO4 G 707 mGLU~G 236 48.75 67.75 75.30 49.74 67.67 75.41 47.01 66.29 74.32 45.85 66.40 73.93 48.02 67.40 74.07 48.97 66.95 72.97 2 0 14.94-999 ?-999 ?-999 ? O2 SO4 G 707 mVAL~G 237 47.47 65.21 74.94 48.44 65.24 75.18 45.41 64.61 76.07 44.27 64.18 75.90 46.58 64.10 75.24 47.31 62.98 76.04 3 0 15.12-999 ?-999 ?-999 ? O2 SO4 G 707 mSER~G 238 45.70 65.55 76.97 46.66 65.83 76.98 43.67 67.02 77.19 42.46 66.85 77.36 44.68 66.11 77.86 45.34 66.86 79.02 2 0 12.13-999 ?-999 ?-999 ? O2 SO4 G 707 mGLN~G 239 44.15 68.00 76.43 45.15 68.03 76.39 42.28 68.12 74.90 41.06 68.25 75.06 43.28 68.93 75.74 44.12 69.84 74.83 2 0 13.56-999 ?-999 ?-999 ? O2 SO4 G 707 mARG~G 240 42.82 67.26 74.05 43.82 67.25 74.07 40.87 65.67 73.86 39.86 65.38 73.22 42.03 66.40 73.18 42.97 65.38 72.51 2 0 16.91-999 ?-999 ?-999 ? O2 SO4 G 707 mHIS~G 241 41.01 65.38 75.16 41.87 65.70 75.55 39.16 65.53 76.87 38.07 65.15 77.30 39.97 64.66 75.91 40.61 63.53 76.74 3 0 16.01-999 ?-999 ?-999 ? O2 SO4 G 707 mALA~G 242 39.72 66.69 77.22 40.60 66.85 76.79 37.71 68.08 77.69 36.73 67.93 78.42 39.08 67.62 78.15 39.99 68.83 78.36 2 0 13.70-999 ?-999 ?-999 ? O2 SO4 G 707 mGLU~G 243 37.65 68.66 76.50 38.53 68.72 76.03 35.31 68.08 75.93 34.17 68.35 76.31 36.40 69.15 75.93 36.63 69.67 74.51 2 0 16.74-999 ?-999 ?-999 ? O2 SO4 G 707 mLYS~G 244 35.65 66.86 75.53 36.61 66.76 75.27 34.16 65.40 76.88 33.04 64.89 77.01 34.68 65.78 75.49 35.28 64.54 74.83 2 0 18.94-999 ?-999 ?-999 ? O2 SO4 G 707 mLEU~G 245 34.96 65.65 77.91 35.83 66.08 77.68 33.88 66.46 80.01 33.21 66.24 81.02 34.55 65.31 79.27 35.75 64.81 80.08 3 0 16.85-999 ?-999 ?-999 ? O2 SO4 G 707 mGLY~G 246 34.07 67.67 79.51 34.61 67.71 78.67 34.29 69.10 81.44 33.72 69.26 82.52 33.50 68.83 80.18-999.99-999.99-999.99 1 0 16.28-999 ?-999 ?-999 ? O2 SO4 G 707 mLEU.G 247 35.62 69.13 81.33 35.96 68.96 80.40 37.67 70.22 82.07 38.06 70.24 80.91 36.47 69.38 82.48 36.97 68.05 83.08 3 0 12.52-999 ?-999 ?-999 ? O2 SO4 G 707 mPRO~G 248 38.26 70.95 83.03 37.85 70.87 83.94 40.59 70.92 82.27 40.75 69.80 82.76 39.42 71.79 82.71 39.70 72.50 84.03 3 0 9.74-999 ?-999 ?-999 ? O2 SO4 G 707 mGLU~G 249 41.41 71.42 81.34 41.16 72.33 81.01 43.43 70.25 82.07 43.94 69.12 82.12 42.58 70.67 80.88 43.42 71.53 79.92 2 0 8.95-999 ?-999 ?-999 ? O2 SO4 G 707 mARG~G 250 43.58 71.14 83.05 43.09 72.01 82.92 43.86 69.68 85.06 44.65 68.97 85.68 44.40 70.82 84.20 44.64 72.07 85.07 2 0 -5.17-999 ?-999 ?-999 ? O2 SO4 G 707s mVAL~G 251 42.55 69.48 85.09 41.99 70.12 84.56 42.39 67.06 85.21 42.75 66.09 85.88 42.03 68.38 85.89 40.52 68.45 86.07 3 0 6.60-999 ?-999 ?-999 ? O2 SO4 G 707 mVAL~G 252 42.30 67.02 83.89 42.00 67.88 83.46 44.13 65.59 83.11 44.60 64.45 83.15 42.63 65.82 83.14 42.12 65.89 81.67 3 0 9.02-999 ?-999 ?-999 ? O2 SO4 G 707 mGLN~G 253 44.90 66.68 83.03 44.41 67.55 83.01 46.87 65.88 84.24 47.62 64.91 84.17 46.34 66.53 82.97 47.03 67.88 82.74 2 0 7.41-999 ?-999 ?-999 ? O2 SO4 G 707 mHIS~G 254 46.47 66.38 85.41 45.85 67.16 85.35 46.43 64.36 86.79 47.13 63.49 87.31 46.95 65.79 86.65 46.51 66.59 87.87 3 0 5.61-999 ?-999 ?-999 ? O3 SO4 G 707 mTYR~G 255 45.19 64.14 86.35 44.74 64.95 85.97 45.47 61.81 85.71 45.73 60.73 86.24 44.57 62.83 86.41 43.19 62.87 85.75 3 0 8.63-999 ?-999 ?-999 ? O4 SO4 G 707 mLEU~G 256 45.96 62.17 84.53 45.70 63.08 84.22 48.23 61.20 84.33 48.88 60.15 84.28 46.81 61.26 83.77 46.82 61.66 82.29 3 0 10.79-999 ?-999 ?-999 ? O3 SO4 G 707 mTRP~G 257 48.70 62.32 84.87 48.08 63.10 84.84 50.12 61.48 86.67 51.15 60.91 87.00 50.05 62.37 85.44 50.42 63.80 85.82 3 0 8.81-999 ?-999 ?-999 ? O3 SO4 G 707 mASN~G 258 48.98 61.36 87.33 48.21 61.85 86.93 48.89 59.05 88.32 49.03 58.29 89.27 48.88 60.57 88.54 47.61 61.00 89.28 2 0 9.64-999 ?-999 ?-999 ? O3 SO4 G 707 mPHE.G 259 48.76 58.60 87.08 48.67 59.30 86.38 50.16 56.55 86.71 51.10 57.22 86.32 48.76 57.16 86.82 47.95 56.84 85.56 3 0 13.26-999 ?-999 ?-999 ? O3 SO4 G 707 mARG.G 260 50.26 55.27 87.06 49.40 54.87 87.39 51.30 53.47 85.88 50.43 52.59 86.00 51.52 54.52 86.99 51.82 53.86 88.34 2 0 11.39-999 ?-999 ?-999 ? O3 SO4 G 708 mTYR.G 261 52.09 53.57 84.82 52.79 54.28 84.90 52.92 51.60 83.37 52.77 50.88 82.38 51.92 52.71 83.65 51.87 53.57 82.38 3 0 9.23-999 ?-999 ?-999 ? O3 SO4 G 708 mHIS.G 262 53.92 51.43 84.22 53.92 52.03 85.02 54.88 49.11 84.73 55.78 48.26 84.60 54.93 50.42 83.95 56.31 51.06 84.07 3 0 -7.49-999 ?-999 ?-999 ? O3 SO4 G 708s mLEU.G 263 53.83 48.93 85.52 53.17 49.69 85.51 54.99 47.34 86.99 55.52 46.25 86.79 53.66 47.72 86.32 53.16 46.57 85.43 3 0 11.02-999 ?-999 ?-999 ? O3 SO4 G 708 mGLU~G 264 55.52 48.26 87.78 54.98 49.10 87.85 56.57 47.21 89.74 55.43 46.90 90.12 56.78 48.04 88.46 57.42 49.39 88.78 2 0 10.94-999 ?-999 ?-999 ? O3 SO4 G 708 mALA~G 265 57.67 46.87 90.40 58.52 47.20 89.99 56.52 46.56 92.60 55.71 45.76 93.06 57.59 46.08 91.62 58.96 46.05 92.32 2 0 14.35-999 ?-999 ?-999 ? O3 SO4 G 708 mPRO~G 266 56.49 47.86 92.93 57.19 48.44 92.50 54.04 48.03 93.38 53.17 47.63 94.16 55.46 48.33 93.87 55.73 49.84 93.95 3 0 15.86-999 ?-999 ?-999 ? O3 SO4 G 708 mASP~G 267 53.81 48.20 92.08 54.60 48.50 91.55 52.12 46.47 91.56 50.96 46.12 91.83 52.49 47.95 91.52 52.41 48.47 90.08 2 0 15.22-999 ?-999 ?-999 ? O3 SO4 G 708 mARG~G 268 53.09 45.60 91.31 53.98 46.01 91.11 52.60 43.73 92.77 51.92 42.74 93.03 52.83 44.17 91.33 53.99 43.41 90.69 2 0 16.69-999 ?-999 ?-999 ? O3 SO4 G 708 mLEU~G 269 53.18 44.48 93.71 53.72 45.25 93.37 51.55 44.44 95.50 50.93 43.64 96.22 53.01 44.19 95.13 53.91 45.08 95.99 3 0 19.26-999 ?-999 ?-999 ? O4 SO4 G 715 mGLY~G 270 51.00 45.55 95.02 51.60 46.12 94.46 48.72 44.87 94.61 47.72 44.42 95.18 49.62 45.87 95.30-999.99-999.99-999.99 1 0 16.53-999 ?-999 ?-999 ? O4 SO4 G 715 mLEU~G 271 49.08 44.51 93.39 49.91 44.94 93.05 48.13 42.24 93.37 47.04 41.69 93.45 48.28 43.55 92.62 48.94 43.28 91.26 3 0 13.92-999 ?-999 ?-999 ? O4 SO4 G 715 mARG~G 272 49.23 41.76 93.94 50.05 42.32 93.82 48.43 40.58 95.96 47.67 39.66 96.29 49.21 40.50 94.66 50.63 40.00 94.94 2 0 16.17-999 ?-999 ?-999 ? O4 SO4 G 715 mGLU~G 273 48.60 41.66 96.71 49.24 42.34 96.34 46.40 41.83 97.72 45.63 41.22 98.46 47.89 41.81 97.97 48.31 43.08 98.71 2 0 17.00-999 ?-999 ?-999 ? O4 SO4 G 715 mPHE~G 274 46.00 42.53 96.66 46.73 42.98 96.14 44.07 41.26 95.93 43.02 40.83 96.41 44.59 42.63 96.33 44.35 43.61 95.18 3 0 13.48-999 ?-999 ?-999 ? O4 SO4 G 715 mALA~G 275 44.80 40.60 95.05 45.62 41.08 94.75 44.19 38.32 95.76 43.17 37.62 95.82 44.43 39.27 94.58 45.52 38.70 93.65 2 0 12.94-999 ?-999 ?-999 ? O4 SO4 G 715 mASP~G 276 45.12 38.30 96.70 45.89 38.92 96.55 43.75 37.69 98.71 43.18 36.76 99.27 45.00 37.43 97.86 46.24 37.53 98.76 2 0 16.10-999 ?-999 ?-999 ? O2 SO4 F 718 mLEU~G 277 43.33 38.95 98.81 43.87 39.63 98.30 40.87 39.08 98.83 39.89 38.57 99.37 42.16 39.27 99.61 42.23 40.71 100.11 3 0 15.68-999 ?-999 ?-999 ? O4 SO4 G 715 mALA~G 278 40.87 39.48 97.57 41.75 39.84 97.25 39.40 38.07 96.08 38.24 37.69 95.92 39.67 39.41 96.74 39.71 40.50 95.67 2 0 12.27-999 ?-999 ?-999 ? O4 SO4 G 715 mVAL~G 279 40.44 37.35 95.69 41.33 37.77 95.87 41.17 35.01 95.67 42.13 34.54 95.05 40.27 36.06 95.04 40.60 36.14 93.54 3 0 10.96-999 ?-999 ?-999 ? O2 SO4 F 718 mPRO.G 280 40.85 34.62 96.91 40.04 35.08 97.28 41.79 32.36 96.79 40.82 31.88 96.19 41.63 33.62 97.64 40.77 33.33 98.87 3 0 13.69-999 ?-999 ?-999 ? O1 SO4 F 714 mGLY.G 281 43.01 31.84 96.72 43.72 32.34 97.23 43.44 30.82 94.45 43.49 29.84 93.71 43.25 30.64 95.95-999.99-999.99-999.99 1 0 12.48-999 ?-999 ?-999 ? O1 SO4 F 714 mHIS.G 282 43.52 32.07 94.00 43.44 32.77 94.71 45.01 31.70 92.11 45.92 31.43 92.90 43.73 32.35 92.59 43.87 33.85 92.35 3 0 11.52-999 ?-999 ?-999 ? O1 SO4 F 714 mALA.G 283 45.08 31.45 90.81 44.26 31.70 90.30 47.40 31.87 90.36 47.16 33.04 90.65 46.27 30.86 90.21 46.02 30.58 88.73 2 0 12.51-999 ?-999 ?-999 ? O1 SO4 F 714 mGLU.G 284 48.64 31.43 90.18 48.72 30.46 89.96 49.72 33.38 89.16 49.46 33.04 88.00 49.76 32.36 90.30 51.09 31.60 90.24 2 0 16.04-999 ?-999 ?-999 ? O1 SO4 F 718 mLEU.G 285 49.97 34.64 89.50 50.16 34.79 90.47 51.28 35.61 87.70 52.36 35.67 88.29 49.96 35.68 88.48 49.81 37.06 89.15 3 0 15.33-999 ?-999 ?-999 ? O1 SO4 F 718 mTHR.G 286 51.21 35.47 86.38 50.28 35.41 86.01 52.51 36.52 84.54 51.49 37.02 84.06 52.43 35.41 85.58 52.61 34.04 84.88 2 0 17.20-999 ?-999 ?-999 ? O1 SO4 F 718 mPHE.G 287 53.74 36.89 84.19 54.46 36.37 84.64 54.91 37.58 82.08 55.38 36.42 82.06 53.99 37.97 83.24 54.58 39.15 84.02 3 0 16.69-999 ?-999 ?-999 ? O1 SO4 G 708 mPRO.H 16 62.26 92.58 98.73 61.76 93.11 99.42 63.19 90.35 98.19 64.21 90.01 98.80 63.01 91.79 97.72 64.36 92.47 97.53 3 0 24.72-999 ?-999 ?-999 ? O3 SO4 H 716 mTYR^H 17 62.20 89.50 97.92 61.44 89.91 97.42 63.26 87.36 97.43 63.15 87.39 96.21 62.26 88.10 98.32 60.88 87.48 98.18 3 0 21.62-999 ?-999 ?-999 ? O3 SO4 H 716 mARG^H 18 64.24 86.71 98.05 64.20 86.75 99.05 65.10 84.48 97.36 64.79 83.91 98.40 65.28 86.00 97.31 66.66 86.36 97.86 2 0 18.67-999 ?-999 ?-999 ? O3 SO4 H 716 mALA^H 19 65.32 83.83 96.22 65.56 84.41 95.45 66.50 81.82 95.61 67.04 82.33 94.63 65.20 82.38 96.15 64.05 81.99 95.25 2 0 15.85-999 ?-999 ?-999 ? O3 SO4 H 716 mGLY^H 20 67.00 80.77 96.25 66.47 80.48 97.05 67.88 78.75 95.28 67.54 77.85 96.04 68.22 80.13 95.81-999.99-999.99-999.99 1 0 12.95-999 ?-999 ?-999 ? O3 SO4 H 716 mTRP^H 21 67.96 78.58 93.96 68.26 79.39 93.46 68.89 76.47 93.08 69.97 77.02 92.82 67.65 77.30 93.35 66.97 77.50 91.98 3 0 12.28-999 ?-999 ?-999 ? O3 SO4 H 716 mILE.H 22 68.75 75.15 93.16 67.84 74.85 93.47 69.24 73.49 91.63 68.46 72.55 91.80 69.83 74.25 92.81 70.26 73.31 93.96 3 0 10.22-999 ?-999 ?-999 ? O3 SO4 H 716 mHIS.H 23 69.59 73.95 90.43 70.23 74.72 90.48 69.55 72.03 88.75 70.34 71.89 87.82 69.10 73.41 89.17 69.42 74.38 88.04 3 0 13.04-999 ?-999 ?-999 ? O4 SO4 H 716 mPHE~H 24 69.05 70.99 89.42 68.45 71.21 90.18 68.39 69.33 87.92 67.34 69.97 87.82 69.41 69.64 89.00 69.26 68.64 90.15 3 0 11.76-999 ?-999 ?-999 ? O4 SO4 H 716 mTHR~H 25 68.68 68.34 87.09 69.56 67.90 87.24 66.42 67.48 86.62 65.37 67.71 86.03 67.74 67.97 86.05 68.33 66.87 85.15 2 0 14.81-999 ?-999 ?-999 ? O4 SO4 H 716 mASN~H 26 66.45 66.81 87.77 67.35 66.71 88.18 64.17 67.32 88.72 63.00 67.00 88.92 65.21 66.27 88.35 65.50 65.39 89.58 2 0 13.81-999 ?-999 ?-999 ? O4 SO4 H 716 mVAL~H 27 64.58 68.58 88.78 65.54 68.72 88.55 63.29 70.55 87.98 62.59 71.55 88.15 63.67 69.64 89.16 64.29 70.45 90.31 3 0 14.26-999 ?-999 ?-999 ? O4 SO4 H 716 mALA~H 28 63.76 70.19 86.78 64.30 69.35 86.79 62.01 71.20 85.27 61.62 72.30 84.88 63.49 70.97 85.57 64.15 70.30 84.37 2 0 14.93-999 ?-999 ?-999 ? O3 SO4 G 707 mPRO~H 29 61.15 70.18 85.44 61.53 69.31 85.77 59.15 71.58 85.92 58.16 72.17 85.50 59.74 70.42 85.14 59.08 69.09 85.47 3 0 11.49-999 ?-999 ?-999 ? O3 SO4 G 707 mILE~H 30 59.76 71.92 87.05 60.58 71.40 87.27 59.88 74.35 87.63 59.20 75.38 87.59 59.22 73.00 87.86 59.29 72.64 89.37 3 0 10.64-999 ?-999 ?-999 ? O3 SO4 G 707 mLEU~H 31 61.20 74.35 87.44 61.63 73.45 87.44 62.19 76.08 85.83 62.38 77.28 85.62 61.93 75.60 87.26 63.26 75.54 88.02 3 0 14.12-999 ?-999 ?-999 ? O3 SO4 G 707 mASP~H 32 62.21 75.18 84.86 62.02 74.24 85.14 61.64 76.74 82.93 62.17 77.63 82.26 62.48 75.58 83.48 62.35 74.39 82.54 2 0 15.63-999 ?-999 ?-999 ? O3 SO4 G 707 mSER.H 33 60.34 76.76 83.22 60.03 76.00 83.80 58.98 78.75 83.78 58.06 79.53 83.55 59.48 77.82 82.69 58.28 77.22 81.97 2 0 14.56-999 ?-999 ?-999 ? O3 SO4 G 707 mLEU.H 34 59.59 78.67 84.95 60.32 77.99 85.01 59.50 80.99 85.75 60.64 81.35 85.46 59.19 79.53 86.05 59.92 79.11 87.34 3 0 13.95-999 ?-999 ?-999 ? O1 SO4 G 707 mGLU.H 35 58.48 81.83 85.78 57.59 81.41 85.94 58.35 83.92 86.89 57.21 83.94 87.33 58.70 83.25 85.58 57.87 83.82 84.42 2 0 16.04-999 ?-999 ?-999 ? O1 SO4 G 707 mLEU.H 36 59.39 84.42 87.54 60.26 84.31 87.07 58.40 86.34 88.76 58.46 87.09 87.79 59.26 85.08 88.83 60.65 85.44 89.34 3 0 17.08-999 ?-999 ?-999 ? O1 SO4 G 707 mPRO.H 37 57.57 86.57 89.78 57.58 85.89 90.51 57.63 88.95 90.18 58.75 88.76 90.64 56.74 87.78 89.76 55.66 87.47 90.78 3 0 17.82-999 ?-999 ?-999 ? O1 SO4 G 707 mPRO.H 38 57.14 90.19 90.03 56.22 90.27 89.63 58.26 91.13 91.95 57.46 90.52 92.66 58.00 91.29 90.45 57.15 92.53 90.16 3 0 21.50-999 ?-999 ?-999 ? O1 SO4 G 707 mGLY.H 39 59.38 91.67 92.43 59.97 92.11 91.75 60.51 90.39 94.30 61.04 90.40 95.42 59.68 91.57 93.85-999.99-999.99-999.99 1 0 22.80-999 ?-999 ?-999 ? O1 SO4 G 707 mVAL^H 40 60.64 89.37 93.47 60.15 89.45 92.60 62.51 88.00 92.80 62.28 88.17 91.61 61.44 88.22 93.85 60.59 86.93 94.00 3 0 21.07-999 ?-999 ?-999 ? O1 SO4 G 707 mTHR^H 41 63.69 87.63 93.26 63.74 87.55 94.26 65.33 85.98 92.68 64.94 85.37 93.68 64.82 87.38 92.38 65.93 88.40 92.61 2 0 21.62-999 ?-999 ?-999 ? O3 SO4 H 716 mALA^H 42 66.20 85.46 91.83 66.45 86.05 91.06 68.18 84.01 91.66 68.66 84.72 90.77 66.72 84.13 92.05 65.88 83.11 91.27 2 0 18.48-999 ?-999 ?-999 ? O3 SO4 H 716 mILE^H 43 68.88 83.12 92.35 68.36 82.65 93.06 70.45 81.35 92.17 69.55 80.65 92.62 70.29 82.86 92.08 71.21 83.51 93.13 3 0 16.69-999 ?-999 ?-999 ? O3 SO4 H 716 mTHR^H 44 71.60 80.83 91.75 72.27 81.49 91.41 73.16 79.04 92.41 73.92 79.92 92.81 71.80 79.39 91.81 71.69 78.77 90.40 2 0 14.05-999 ?-999 ?-999 ? O3 SO4 H 716 mGLY.H 45 73.45 77.75 92.47 72.75 77.13 92.11 74.66 75.86 93.49 73.71 75.14 93.19 74.71 77.31 93.03-999.99-999.99-999.99 1 0 11.99-999 ?-999 ?-999 ? O3 SO4 H 716 mVAL~H 46 75.68 75.44 94.23 76.38 76.13 94.40 75.07 73.98 96.10 75.00 74.97 96.82 75.75 74.07 94.73 77.22 73.59 94.82 3 0 8.77-999 ?-999 ?-999 ? O1 SO4 H 716 mPRO~H 47 74.56 72.79 96.45 74.68 72.08 95.76 74.52 73.23 98.94 73.84 73.94 99.69 73.88 72.55 97.73 73.89 71.03 97.84 3 0 5.33-999 ?-999 ?-999 ? O3 SO4 H 716 mTHR~H 48 75.82 73.01 99.13 76.24 72.41 98.44 76.27 75.10 100.33 75.85 75.62 101.38 76.54 73.60 100.25 78.07 73.39 100.11 2 0 5.87-999 ?-999 ?-999 ? O1 SO4 H 716 mGLN~H 49 76.51 75.78 99.22 76.84 75.23 98.46 74.86 77.64 99.32 74.57 78.64 99.98 76.32 77.22 99.14 76.85 77.73 97.80 2 0 9.41-999 ?-999 ?-999 ? O1 SO4 H 716 mMETH 50 73.95 76.86 98.75 74.30 76.07 98.26 71.96 76.93 100.26 71.25 77.78 100.81 72.54 77.20 98.87 71.73 76.49 97.78 2 0 8.51-999 ?-999 ?-999 ? O3 SO4 H 716 mASN~H 51 72.27 75.78 100.86 72.85 75.16 100.33 72.32 76.58 103.12 71.60 77.16 103.95 71.76 75.51 102.20 72.21 74.14 102.72 2 0 -6.50-999 ?-999 ?-999 ? O3 SO4 H 716s mALA~H 52 73.61 76.86 102.96 74.07 76.32 102.25 73.53 79.20 103.57 73.26 79.92 104.54 74.26 77.88 103.76 75.72 78.02 103.34 2 0 9.40-999 ?-999 ?-999 ? O3 SO4 H 716 mALA~H 53 73.18 79.49 102.32 73.44 78.79 101.66 71.11 80.83 102.62 70.75 81.88 103.13 72.48 80.71 101.96 72.33 80.79 100.44 2 0 11.67-999 ?-999 ?-999 ? O3 SO4 H 716 mLEU~H 54 70.35 79.74 102.58 70.76 78.96 102.11 69.17 79.97 104.69 68.49 80.83 105.27 69.03 79.74 103.19 68.34 78.39 102.95 3 0 11.25-999 ?-999 ?-999 ? O3 SO4 H 716 mLEU~H 55 70.05 79.20 105.32 70.53 78.55 104.72 70.87 80.66 107.16 70.47 81.22 108.18 70.30 79.30 106.75 71.27 78.20 107.18 3 0 11.71-999 ?-999 ?-999 ? O3 SO4 H 716 mSER~H 56 71.79 81.19 106.36 72.02 80.65 105.55 71.45 83.64 106.51 71.59 84.66 107.18 72.40 82.47 106.69 73.65 82.72 105.85 2 0 14.44-999 ?-999 ?-999 ? O3 SO4 H 716 mGLY~H 57 70.49 83.50 105.61 70.47 82.62 105.13 69.77 85.29 104.07 69.03 86.21 103.72 69.55 84.58 105.39-999.99-999.99-999.99 1 0 16.23-999 ?-999 ?-999 ? O3 SO4 H 716 mGLU.H 58 70.80 84.87 103.33 71.33 84.12 103.74 70.01 85.10 101.01 69.82 85.79 100.01 71.10 85.46 102.03 72.46 84.98 101.52 2 0 16.43-999 ?-999 ?-999 ? O3 SO4 H 716 mVAL.H 59 69.32 84.00 101.29 69.60 83.54 102.12 67.06 83.23 101.35 67.24 82.74 102.46 68.23 83.54 100.43 68.64 82.28 99.66 3 0 14.99-999 ?-999 ?-999 ? O3 SO4 H 716 mASP.H 60 65.85 83.52 100.89 65.83 83.89 99.96 64.00 81.93 101.50 63.26 81.45 102.36 64.67 83.29 101.71 63.66 84.41 101.45 2 0 16.03-999 ?-999 ?-999 ? O3 SO4 H 716 mILE^H 61 64.27 81.31 100.35 64.89 81.79 99.74 64.56 79.25 99.13 65.24 79.83 98.28 63.66 80.02 100.06 62.27 80.21 99.41 3 0 13.86-999 ?-999 ?-999 ? O3 SO4 H 716 mALA^H 62 64.56 77.92 99.27 63.95 77.58 99.99 64.94 75.61 98.46 64.33 75.15 99.42 65.39 77.07 98.43 66.84 77.16 98.90 2 0 10.81-999 ?-999 ?-999 ? O3 SO4 H 716 mASN^H 63 65.22 74.88 97.38 65.68 75.37 96.64 66.03 72.71 97.94 67.07 72.51 97.30 64.86 73.47 97.34 64.56 73.02 95.89 2 0 9.33-999 ?-999 ?-999 ? O3 SO4 H 716 mVAL^H 64 65.88 72.32 99.20 64.99 72.55 99.61 66.59 70.14 100.14 65.43 69.74 100.07 66.93 71.60 99.90 67.23 72.26 101.26 3 0 5.89-999 ?-999 ?-999 ? O3 SO4 H 716 mSER^H 65 67.63 69.35 100.41 68.51 69.83 100.42 66.60 67.70 101.89 66.51 68.55 102.79 67.48 67.93 100.67 68.84 67.31 100.93 2 0 -4.76-999 ?-999 ?-999 ? O3 SO4 H 716s mALA~H 66 65.97 66.53 101.94 66.15 65.94 101.15 65.85 66.18 104.39 65.32 66.68 105.39 65.11 66.15 103.06 64.53 64.76 102.82 2 0 7.67-999 ?-999 ?-999 ? O2 SO4 H 716 mVAL~H 67 67.07 65.65 104.41 67.39 65.30 103.53 68.15 66.99 106.15 68.11 67.23 107.36 67.85 65.61 105.64 69.19 64.87 105.45 3 0 5.99-999 ?-999 ?-999 ? O2 SO4 H 716 mGLU~H 68 68.48 67.90 105.24 68.49 67.55 104.30 67.55 69.93 106.23 67.64 70.61 107.26 68.78 69.29 105.58 69.17 70.05 104.31 2 0 5.37-999 ?-999 ?-999 ? O3 SO4 H 716 mPHE~H 69 66.39 69.69 105.64 66.45 69.13 104.81 64.82 69.59 107.53 64.46 70.28 108.48 65.14 70.21 106.17 64.00 69.93 105.19 3 0 8.52-999 ?-999 ?-999 ? O3 SO4 H 716 mILE~H 70 64.95 68.27 107.62 65.27 67.82 106.79 65.55 68.05 110.01 65.06 68.30 111.11 64.65 67.59 108.87 64.78 66.07 108.72 3 0 10.31-999 ?-999 ?-999 ? O2 SO4 H 716 mARG~H 71 66.85 68.17 109.76 67.13 67.95 108.83 67.51 70.04 111.23 67.90 70.45 112.33 67.75 68.60 110.82 69.21 68.40 110.42 2 0 9.85-999 ?-999 ?-999 ? O2 SO4 H 716 mHIS~H 72 66.87 70.82 110.36 66.61 70.38 109.51 65.10 72.50 110.77 64.66 73.64 110.60 66.58 72.21 110.68 67.23 73.15 109.66 3 0 11.29-999 ?-999 ?-999 ? O3 SO4 H 716 mALA.H 73 64.32 71.45 111.05 64.83 70.59 111.18 62.41 72.47 112.29 61.23 72.81 112.39 62.87 71.55 111.16 62.27 70.17 111.33 2 0 13.68-999 ?-999 ?-999 ? O3 SO4 H 716 mASP.H 74 63.34 72.86 113.16 64.26 72.50 112.98 62.83 75.19 113.77 61.93 75.90 114.21 63.00 73.75 114.26 64.08 73.70 115.35 2 0 16.47-999 ?-999 ?-999 ? O3 SO4 H 716 mTHR.H 75 63.69 75.60 112.83 64.37 74.93 112.55 63.03 76.99 110.88 62.54 78.03 110.43 63.61 76.95 112.29 64.99 77.62 112.25 2 0 15.93-999 ?-999 ?-999 ? O3 SO4 H 716 mLEU^H 76 63.06 75.86 110.17 63.46 75.08 110.64 61.19 75.12 108.66 60.83 74.25 109.46 62.53 75.83 108.81 63.53 75.17 107.85 3 0 13.87-999 ?-999 ?-999 ? O3 SO4 H 716 mALA^H 77 60.46 75.52 107.62 60.89 76.26 107.10 59.29 74.69 105.77 60.19 75.22 105.11 59.17 74.94 107.26 58.05 75.93 107.54 2 0 15.35-999 ?-999 ?-999 ? O3 SO4 H 716 mALA^H 78 58.39 73.87 105.23 57.71 73.50 105.86 57.08 73.76 103.15 56.06 73.74 103.84 58.44 73.57 103.80 58.93 72.15 103.60 2 0 14.55-999 ?-999 ?-999 ? O3 SO4 H 716 mLEU.H 79 57.08 73.97 101.83 57.98 74.01 101.40 55.11 72.79 101.22 55.75 71.75 101.19 55.82 74.13 101.12 56.07 74.48 99.64 3 0 13.17-999 ?-999 ?-999 ? O1 SO4 G 707 mPRO.H 80 53.78 72.80 101.32 53.39 73.72 101.31 52.70 70.76 100.17 52.27 69.60 100.25 52.99 71.57 101.44 51.69 72.06 102.08 3 0 11.91-999 ?-999 ?-999 ? O1 SO4 G 707 mASP.H 81 52.91 71.34 99.00 53.29 72.27 99.02 53.74 70.47 96.79 53.53 70.15 95.62 52.60 70.60 97.78 51.38 71.23 97.11 2 0 8.60-999 ?-999 ?-999 ? O1 SO4 G 707 mPHE.H 82 54.96 70.71 97.26 55.00 70.97 98.22 57.13 69.58 96.98 57.38 69.54 98.19 56.13 70.58 96.41 56.78 71.95 96.21 3 0 9.93-999 ?-999 ?-999 ? O3 SO4 G 707 mSER.H 83 57.70 68.76 96.11 57.42 68.90 95.15 59.37 67.14 95.37 58.95 67.27 94.22 58.65 67.76 96.54 57.91 66.64 97.25 2 0 12.16-999 ?-999 ?-999 ? O3 SO4 G 707 mVAL^H 84 60.46 66.45 95.68 60.69 66.49 96.65 61.27 64.35 95.40 62.09 64.10 96.29 61.24 65.71 94.71 62.65 66.26 94.56 3 0 12.55-999 ?-999 ?-999 ? O4 SO4 H 716 mALA^H 85 60.34 63.48 95.01 59.74 63.81 94.28 60.01 61.10 94.57 59.73 61.41 93.41 60.23 62.17 95.63 59.06 62.17 96.62 2 0 13.94-999 ?-999 ?-999 ? O4 SO4 H 716 mVAL^H 86 60.14 59.84 94.98 60.39 59.75 95.95 59.48 57.47 94.85 59.59 57.40 96.07 59.94 58.71 94.09 61.24 58.31 93.33 3 0 15.30-999 ?-999 ?-999 ? O3 SO4 G 708 mLEU.H 87 58.93 56.52 94.10 58.84 56.76 93.14 59.27 54.26 93.80 59.02 54.15 92.60 58.50 55.24 94.65 57.00 55.01 94.45 3 0 15.16-999 ?-999 ?-999 ? O3 SO4 G 708 mGLY.H 88 60.21 53.54 94.41 60.31 53.69 95.39 62.35 53.25 93.32 62.88 54.00 94.14 61.00 52.61 93.64-999.99-999.99-999.99 1 0 14.02-999 ?-999 ?-999 ? O3 SO4 G 708 mPRO.H 89 62.92 52.99 92.14 62.41 52.39 91.54 64.18 55.09 91.53 63.17 55.61 91.09 64.23 53.59 91.82 64.67 52.79 90.61 3 0 12.80-999 ?-999 ?-999 ? O3 SO4 G 708 mVAL.H 90 65.30 55.77 91.77 66.05 55.23 92.15 66.43 57.45 90.40 66.46 58.52 89.80 65.39 57.20 91.50 65.76 58.00 92.78 3 0 13.41-999 ?-999 ?-999 ? O3 SO4 G 708 mTYR.H 91 67.27 56.45 90.16 67.11 55.66 90.74 69.46 57.49 89.31 70.48 57.38 88.63 68.32 56.49 89.14 67.72 56.70 87.74 3 0 12.80-999 ?-999 ?-999 ? O3 SO4 G 708 mSER.H 92 69.31 58.46 90.21 68.45 58.45 90.71 70.97 59.50 91.81 71.58 60.50 92.20 70.37 59.46 90.40 69.86 60.85 90.02 2 0 12.47-999 ?-999 ?-999 ? O4 SO4 H 716 mVAL^H 93 70.77 58.43 92.58 70.21 57.72 92.15 71.79 56.87 93.97 71.06 55.98 94.42 71.33 58.32 93.93 70.27 58.57 95.04 3 0 10.74-999 ?-999 ?-999 ? O4 SO4 H 716 mASN^H 94 73.02 56.65 93.50 73.52 57.48 93.25 74.83 54.93 94.13 75.70 55.76 94.41 73.56 55.31 93.38 73.79 55.02 91.90 2 0 13.56-999 ?-999 ?-999 ? O4 SO4 H 716 mLEU^H 95 74.94 53.63 94.41 74.15 53.09 94.14 76.68 52.09 94.04 76.06 51.07 93.74 76.11 53.07 95.06 75.73 52.32 96.35 3 0 15.29-999 ?-999 ?-999 ? O4 SO4 H 716 mPHE^H 96 77.82 52.44 93.48 78.18 53.32 93.79 79.47 50.72 93.24 80.24 51.21 94.06 78.49 51.61 92.49 79.25 52.49 91.50 3 0 18.22-999 ?-999 ?-999 ? O4 SO4 H 716 mHIS^H 97 79.45 49.42 92.96 78.79 49.14 92.26 80.77 47.28 92.86 79.97 46.69 92.14 80.35 48.51 93.68 79.69 48.04 94.98 3 0 21.14-999 ?-999 ?-999 ? O4 SO4 H 716 mTHR.H 98 82.03 46.89 93.02 82.56 47.44 93.66 82.44 44.40 93.02 82.84 43.38 92.47 82.57 45.74 92.29 84.04 45.97 91.96 2 0 24.82-999 ?-999 ?-999 ? O4 SO4 H 716 mCYH.H 99 81.89 44.42 94.23 81.62 45.34 94.53 80.35 43.28 95.73 79.79 44.35 95.88 81.70 43.21 95.03 82.80 43.10 96.09 2 0 26.05-999 ?-999 ?-999 ? O4 SO4 H 716 mPRO~H 100 79.81 42.13 96.17 80.34 41.30 96.00 78.54 43.07 98.07 79.57 43.22 98.72 78.51 42.17 96.84 78.25 40.71 97.18 3 0 25.81-999 ?-999 ?-999 ? O4 SO4 H 716 mLEU~H 101 77.39 43.67 98.39 76.63 43.44 97.79 77.88 44.05 100.85 78.63 44.75 101.52 77.29 44.57 99.54 75.83 44.98 99.75 3 0 23.01-999 ?-999 ?-999 ? O4 SO4 H 716 mPRO~H 102 77.55 42.80 101.23 76.94 42.30 100.62 79.63 42.31 102.54 80.22 42.44 103.61 78.10 42.28 102.49 77.55 40.85 102.53 3 0 25.35-999 ?-999 ?-999 ? O2 SO4 H 716 mGLU~H 103 80.27 42.18 101.39 79.67 42.09 100.59 82.33 43.56 101.11 83.55 43.71 101.03 81.72 42.17 101.32 82.18 41.26 100.18 2 0 26.48-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU~H 104 81.47 44.57 101.01 80.51 44.31 101.10 82.82 46.38 101.96 82.39 46.37 103.11 81.93 45.94 100.80 80.70 46.85 100.70 3 0 23.09-999 ?-999 ?-999 ? O2 SO4 H 716 mARG.H 105 84.06 46.76 101.67 84.29 46.74 100.69 85.41 48.66 102.70 85.78 49.21 103.74 84.99 47.18 102.72 86.26 46.31 102.70 2 0 23.36-999 ?-999 ?-999 ? O2 SO4 H 716 mARG^H 106 85.36 49.30 101.54 85.05 48.74 100.77 84.82 51.44 100.43 84.78 51.07 99.25 85.73 50.72 101.44 87.19 50.86 100.99 2 0 20.91-999 ?-999 ?-999 ? O2 SO4 H 716 mVAL^H 107 84.11 52.46 100.90 84.26 52.65 101.88 83.57 54.72 99.99 83.71 55.40 101.00 83.20 53.24 100.07 81.75 53.16 100.59 3 0 17.46-999 ?-999 ?-999 ? O1 SO4 H 716 mALA^H 108 83.72 55.21 98.76 83.58 54.54 98.03 82.80 57.46 98.45 81.82 57.08 97.81 84.07 56.61 98.53 84.87 56.74 97.25 2 0 15.40-999 ?-999 ?-999 ? O1 SO4 H 716 mLEU^H 109 82.84 58.61 99.11 83.70 58.78 99.60 82.09 60.70 98.20 82.90 61.56 98.56 81.72 59.54 99.12 81.46 60.04 100.53 3 0 11.59-999 ?-999 ?-999 ? O1 SO4 H 716 mTHR.H 110 81.50 60.70 97.02 80.84 59.95 96.91 81.51 63.16 96.26 82.31 64.01 95.83 81.77 61.67 95.98 81.02 61.28 94.70 2 0 11.19-999 ?-999 ?-999 ? O1 SO4 H 716 mSER.H 111 80.44 63.51 96.95 79.85 62.76 97.26 79.81 65.23 98.64 79.60 64.32 99.45 80.19 64.93 97.20 79.11 65.44 96.25 2 0 7.80-999 ?-999 ?-999 ? O1 SO4 H 716 mGLN.H 112 79.76 66.53 98.98 79.99 67.17 98.25 77.87 66.89 100.45 77.22 67.91 100.71 79.39 66.93 100.33 79.88 68.34 100.65 2 0 -5.29-999 ?-999 ?-999 ? O1 SO4 H 716s mSER~H 113 77.31 65.70 100.23 77.95 64.97 100.01 75.56 64.73 101.56 75.96 63.58 101.69 75.87 65.52 100.31 75.35 64.74 99.10 2 0 -3.24-999 ?-999 ?-999 ? O1 SO4 H 716s mALA~H 114 74.86 65.37 102.49 74.62 66.31 102.27 73.30 63.81 103.37 73.05 62.78 104.02 74.48 64.70 103.72 74.09 65.72 104.78 2 0 -3.20-999 ?-999 ?-999 ? O2 SO4 H 716s mMETH 115 72.57 64.19 102.33 72.88 65.04 101.89 71.85 62.04 101.48 71.33 61.04 101.98 71.41 63.43 101.89 70.72 64.12 100.71 2 0 -3.88-999 ?-999 ?-999 ? O2 SO4 H 716s mSER~H 116 72.82 61.96 100.58 73.18 62.84 100.25 73.84 59.88 101.29 73.43 58.74 101.51 73.28 60.67 100.12 74.33 60.83 99.02 2 0 6.45-999 ?-999 ?-999 ? O4 SO4 H 716 mVAL~H 117 74.77 60.48 102.04 74.98 61.41 101.75 74.42 59.31 104.21 74.48 58.14 104.62 75.41 59.82 103.17 76.39 60.77 103.89 3 0 7.75-999 ?-999 ?-999 ? O2 SO4 H 716 mALA~H 118 73.51 60.17 104.65 73.57 61.08 104.24 71.72 58.58 105.19 71.61 57.59 105.91 72.53 59.78 105.65 71.59 60.96 105.95 2 0 7.94-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU~H 119 71.18 58.65 103.98 71.35 59.50 103.48 71.24 56.28 103.38 70.82 55.21 103.82 70.38 57.54 103.46 69.81 57.89 102.08 3 0 9.84-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU~H 120 72.44 56.41 102.83 72.65 57.33 102.50 73.64 54.66 104.08 73.59 53.44 104.24 73.35 55.28 102.72 74.67 55.71 102.08 3 0 11.79-999 ?-999 ?-999 ? O2 SO4 H 716 mGLU~H 121 73.95 55.48 105.08 73.97 56.46 104.85 73.03 54.26 107.00 73.13 53.20 107.60 74.25 54.94 106.39 74.78 56.03 107.32 2 0 12.83-999 ?-999 ?-999 ? O2 SO4 H 716 mVAL~H 122 71.86 54.88 106.83 71.90 55.74 106.32 70.44 52.91 106.77 70.13 51.97 107.49 70.65 54.30 107.36 69.42 55.19 107.06 3 0 13.81-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU~H 123 70.64 52.78 105.46 70.92 53.62 105.00 71.49 50.46 105.21 71.16 49.29 105.43 70.45 51.50 104.79 70.49 51.69 103.27 3 0 15.88-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU~H 124 72.74 50.89 105.32 72.87 51.86 105.11 73.62 49.44 107.12 73.90 48.28 107.39 73.82 49.99 105.71 75.18 50.71 105.62 3 0 17.40-999 ?-999 ?-999 ? O2 SO4 H 716 mARG~H 125 73.13 50.28 108.02 72.93 51.20 107.69 71.81 48.81 109.50 71.93 47.85 110.25 72.92 49.84 109.39 72.67 51.05 110.29 2 0 18.55-999 ?-999 ?-999 ? O2 SO4 H 716 mGLN~H 126 70.72 48.99 108.75 70.73 49.81 108.18 70.18 46.67 108.41 69.70 45.64 108.89 69.64 48.03 108.80 68.51 48.41 107.84 2 0 20.28-999 ?-999 ?-999 ? O2 SO4 H 716 mLYS~H 127 71.19 46.67 107.54 71.49 47.58 107.26 72.94 44.95 107.96 73.48 43.86 107.76 71.80 45.43 107.07 72.33 45.61 105.64 2 0 22.12-999 ?-999 ?-999 ? O2 SO4 H 716 mGLY.H 128 73.32 45.77 108.93 72.82 46.63 108.98 75.78 45.49 109.24 76.72 44.88 109.76 74.39 45.41 109.84-999.99-999.99-999.99 1 0 22.93-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU.H 129 75.93 46.24 108.15 75.08 46.67 107.85 77.88 47.65 107.99 77.20 48.59 108.42 77.21 46.39 107.48 77.00 46.50 105.97 3 0 21.73-999 ?-999 ?-999 ? O2 SO4 H 716 mSER.H 130 79.21 47.69 107.95 79.64 46.86 107.58 81.27 49.05 107.69 82.34 49.06 108.31 79.94 48.85 108.42 80.20 48.74 109.93 2 0 20.47-999 ?-999 ?-999 ? O2 SO4 H 716 mPRO.H 131 81.21 49.22 106.36 80.29 49.20 105.96 83.00 50.81 105.86 82.33 51.65 106.47 82.44 49.42 105.59 81.95 49.27 104.16 3 0 20.37-999 ?-999 ?-999 ? O2 SO4 H 716 mVAL^H 132 84.22 51.06 105.42 84.65 50.28 104.95 84.34 53.39 104.64 84.28 53.15 103.44 84.88 52.35 105.62 86.41 52.23 105.40 3 0 19.35-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU^H 133 83.94 54.54 105.17 84.02 54.59 106.16 84.49 56.73 104.27 84.87 57.29 105.30 83.44 55.63 104.33 82.14 56.19 104.92 3 0 15.78-999 ?-999 ?-999 ? O2 SO4 H 716 mGLU^H 134 84.95 57.06 103.07 84.56 56.53 102.32 85.54 59.12 101.86 85.01 58.76 100.81 85.95 58.11 102.91 87.30 57.51 102.48 2 0 15.53-999 ?-999 ?-999 ? O1 SO4 H 716 mARG^H 135 85.78 60.38 102.14 86.19 60.54 103.04 86.56 61.45 100.15 87.75 61.39 100.47 85.46 61.43 101.20 85.38 62.78 101.91 2 0 13.06-999 ?-999 ?-999 ? O1 SO4 H 716 mALA.H 136 86.17 61.52 98.88 85.17 61.54 98.77 86.35 61.97 96.53 85.12 61.97 96.51 87.11 61.55 97.78 87.73 60.18 97.58 2 0 14.82-999 ?-999 ?-999 ? O1 SO4 H 716 mGLU.H 137 87.07 62.36 95.49 88.06 62.36 95.61 86.82 61.91 93.07 87.92 61.33 93.05 86.39 62.75 94.27 86.59 64.23 93.96 2 0 14.93-999 ?-999 ?-999 ? O1 SO4 H 716 mGLY.H 138 85.93 61.86 92.09 85.09 62.38 92.25 84.86 60.54 90.39 83.82 60.77 91.00 86.18 61.11 90.87-999.99-999.99-999.99 1 0 17.22-999 ?-999 ?-999 ? O1 SO4 H 716 mTHR~H 139 84.91 59.81 89.29 85.82 59.72 88.88 83.57 57.83 89.40 84.49 57.38 90.10 83.71 59.20 88.75 83.83 58.99 87.23 2 0 17.75-999 ?-999 ?-999 ? O4 SO4 H 716 mALA~H 140 82.44 57.18 89.19 81.77 57.65 88.61 83.36 54.94 89.31 83.96 54.21 90.11 82.24 55.87 89.78 80.89 55.30 89.38 2 0 18.05-999 ?-999 ?-999 ? O4 SO4 H 716 mGLU~H 141 83.66 54.97 88.02 83.13 55.62 87.47 86.13 54.52 87.88 86.97 53.66 88.09 84.70 54.11 87.50 84.54 53.96 85.99 2 0 21.77-999 ?-999 ?-999 ? O4 SO4 H 716 mSER~H 142 86.40 55.82 87.99 85.64 56.43 87.78 88.06 55.63 89.75 88.94 54.78 89.89 87.74 56.26 88.39 87.80 57.78 88.57 2 0 22.02-999 ?-999 ?-999 ? O4 SO4 H 716 mLEU~H 143 87.31 56.09 90.75 86.63 56.76 90.46 87.43 54.15 92.31 88.16 53.62 93.14 87.47 55.65 92.12 86.41 56.33 92.99 3 0 20.31-999 ?-999 ?-999 ? O1 SO4 H 716 mLEU~H 144 86.60 53.47 91.54 86.08 54.03 90.89 87.73 51.29 91.19 88.02 50.19 91.67 86.46 52.02 91.64 85.27 51.56 90.80 3 0 22.18-999 ?-999 ?-999 ? O4 SO4 H 716 mALA~H 145 88.48 51.90 90.29 88.12 52.77 89.97 90.88 52.02 90.53 92.02 52.03 90.05 89.73 51.30 89.82 89.86 51.45 88.31 2 0 25.49-999 ?-999 ?-999 ? O4 SO4 H 716 mALA.H 146 90.56 52.62 91.67 89.60 52.53 91.93 91.51 52.89 93.93 91.79 53.68 94.84 91.55 53.34 92.46 91.31 54.85 92.36 2 0 24.37-999 ?-999 ?-999 ? O1 SO4 H 716 mGLY.H 147 91.13 51.64 94.15 90.87 51.11 93.34 89.82 51.05 96.33 89.90 50.72 97.52 91.10 51.12 95.50-999.99-999.99-999.99 1 0 24.63-999 ?-999 ?-999 ? O1 SO4 H 716 mTYR.H 148 88.67 51.37 95.75 88.72 51.64 94.79 86.52 50.18 96.05 86.54 49.81 94.88 87.43 51.30 96.53 86.66 52.60 96.45 3 0 21.92-999 ?-999 ?-999 ? O1 SO4 H 716 mASP.H 149 85.72 49.64 96.97 85.82 50.04 97.89 83.50 49.23 96.11 82.82 48.69 95.24 84.77 48.58 96.65 84.40 47.77 97.91 2 0 22.45-999 ?-999 ?-999 ? O4 SO4 H 716 mGLY^H 150 83.19 50.40 96.64 83.82 50.75 97.34 82.19 52.60 96.20 83.08 53.12 96.87 82.01 51.10 96.21-999.99-999.99-999.99 1 0 18.97-999 ?-999 ?-999 ? O4 SO4 H 716 mVAL^H 151 81.35 53.28 95.42 80.70 52.70 94.93 79.95 55.24 95.32 79.09 54.74 94.58 81.38 54.73 95.30 82.03 55.18 93.97 3 0 15.92-999 ?-999 ?-999 ? O4 SO4 H 716 mLEU^H 152 79.68 56.23 96.17 80.46 56.52 96.72 78.28 58.04 95.35 79.12 58.93 95.44 78.34 56.81 96.27 78.05 57.22 97.72 3 0 12.39-999 ?-999 ?-999 ? O4 SO4 H 716 mARG^H 153 77.28 58.10 94.47 76.66 57.33 94.49 75.73 59.75 93.49 74.78 58.96 93.54 77.16 59.24 93.57 77.62 58.86 92.17 2 0 11.17-999 ?-999 ?-999 ? O4 SO4 H 716 mILE^H 154 75.57 61.06 93.40 76.42 61.59 93.40 74.21 62.76 92.26 75.25 63.28 91.86 74.25 61.65 93.29 73.76 62.23 94.63 3 0 8.83-999 ?-999 ?-999 ? O4 SO4 H 716 mGLY~H 155 73.00 63.11 91.84 72.24 62.60 92.24 72.99 63.70 89.44 73.03 62.49 89.19 72.85 64.18 90.87-999.99-999.99-999.99 1 0 9.63-999 ?-999 ?-999 ? O4 SO4 H 716 mASP~H 156 73.08 64.65 88.52 73.05 65.59 88.88 74.35 63.41 86.78 74.19 62.49 85.98 73.20 64.35 87.11 73.32 65.64 86.28 2 0 13.24-999 ?-999 ?-999 ? O4 SO4 H 716 mASP~H 157 75.52 63.61 87.37 75.56 64.37 88.01 76.34 61.28 87.45 76.90 60.34 86.87 76.64 62.72 87.05 77.93 63.19 87.72 2 0 14.31-999 ?-999 ?-999 ? O4 SO4 H 716 mALA~H 158 75.46 61.10 88.43 75.09 61.95 88.81 74.17 59.12 87.88 74.26 57.92 87.62 75.08 59.78 88.90 74.39 59.88 90.25 2 0 13.57-999 ?-999 ?-999 ? O4 SO4 H 716 mLEU~H 159 73.28 59.91 87.29 73.29 60.86 87.60 73.18 58.92 85.06 72.96 57.83 84.54 72.37 59.38 86.28 71.36 60.45 85.86 3 0 14.50-999 ?-999 ?-999 ? O4 SO4 G 708 mARG~H 160 74.12 59.76 84.63 74.21 60.60 85.16 75.84 58.23 83.66 75.92 57.36 82.79 74.94 59.44 83.47 75.82 60.63 83.09 2 0 15.27-999 ?-999 ?-999 ? O4 SO4 G 708 mGLU~H 161 76.52 58.16 84.80 76.36 58.92 85.43 76.63 55.75 85.21 77.14 54.68 84.89 77.41 57.04 85.06 78.27 57.33 86.29 2 0 17.27-999 ?-999 ?-999 ? O4 SO4 G 708 mTRP~H 162 75.40 55.86 85.68 75.11 56.79 85.92 74.31 54.13 84.42 74.40 52.92 84.18 74.57 54.68 85.82 73.23 55.03 86.47 3 0 14.76-999 ?-999 ?-999 ? O4 SO4 G 708 mTYR~H 163 73.99 55.04 83.49 73.96 55.98 83.83 74.99 54.20 81.44 74.96 53.36 80.54 73.70 54.65 82.12 73.09 55.83 81.36 3 0 12.40-999 ?-999 ?-999 ? O4 SO4 G 708 mGLY~H 164 76.12 54.75 81.86 76.01 55.45 82.57 77.66 52.89 81.62 78.18 52.15 80.79 77.39 54.35 81.29-999.99-999.99-999.99 1 0 15.71-999 ?-999 ?-999 ? O4 SO4 G 708 mVAL~H 165 77.30 52.47 82.83 76.88 53.16 83.41 76.47 50.19 82.59 76.78 49.35 81.75 77.51 51.08 83.23 77.43 50.93 84.76 3 0 16.43-999 ?-999 ?-999 ? O4 SO4 G 708 mVAL~H 166 75.22 50.37 82.99 75.11 51.07 83.70 73.73 50.24 81.12 73.70 51.46 81.01 74.13 49.59 82.44 72.92 49.62 83.38 3 0 13.35-999 ?-999 ?-999 ? O4 SO4 G 708 mGLY.H 167 73.41 49.44 80.11 73.46 48.45 80.29 74.04 49.86 77.75 75.04 49.17 77.95 73.03 50.05 78.85-999.99-999.99-999.99 1 0 11.47-999 ?-999 ?-999 ? O4 SO4 G 708 mPRO.H 168 73.84 50.49 76.58 74.58 50.28 75.94 71.36 50.78 76.18 71.19 49.56 76.30 72.75 51.39 76.21 73.17 51.89 74.84 3 0 11.04-999 ?-999 ?-999 ? O4 SO4 G 708 mLEU.H 169 70.37 51.64 76.00 70.67 52.59 75.92 68.62 51.03 74.44 68.81 51.94 73.63 68.98 51.24 75.92 68.11 52.33 76.55 3 0 7.57-999 ?-999 ?-999 ? O4 SO4 G 708 mTHR.H 170 68.14 49.84 74.11 68.05 49.21 74.88 66.30 49.83 72.45 65.44 49.64 73.31 67.77 49.51 72.72 67.97 48.01 72.41 2 0 8.74-999 ?-999 ?-999 ? O4 SO4 G 708 mPRO.H 171 66.00 50.30 71.23 66.79 50.40 70.63 63.59 49.58 71.11 62.39 49.85 71.04 64.64 50.65 70.83 64.78 50.97 69.35 3 0 8.19-999 ?-999 ?-999 ? O4 SO4 G 708 mGLU.H 172 64.03 48.36 71.44 65.02 48.26 71.46 62.75 47.18 73.23 61.57 47.09 73.60 63.08 47.29 71.74 63.58 45.93 71.24 2 0 8.47-999 ?-999 ?-999 ? O1 SO4 G 708 mARG.H 173 63.78 47.17 74.07 64.68 47.26 73.63 63.44 48.40 76.22 64.00 49.41 75.80 63.59 47.05 75.51 64.75 46.25 76.12 2 0 6.92-999 ?-999 ?-999 ? O4 SO4 G 708 mTHR~H 174 62.68 48.40 77.31 62.30 47.50 77.54 63.43 49.89 79.20 64.17 49.00 79.61 62.41 49.60 78.09 60.98 49.52 78.69 2 0 -3.68-999 ?-999 ?-999 ? O4 SO4 G 708s mMETH 175 63.46 51.13 79.67 62.79 51.75 79.24 64.30 50.68 81.98 65.32 50.36 82.58 64.38 51.55 80.72 64.15 53.01 81.10 2 0 -3.88-999 ?-999 ?-999 ? O4 SO4 G 708s mTHR~H 176 63.08 50.31 82.37 62.34 50.65 81.80 63.26 48.04 83.26 62.96 47.15 84.05 62.89 49.48 83.56 61.42 49.51 84.05 2 0 6.24-999 ?-999 ?-999 ? O3 SO4 G 708 mSER~H 177 63.92 47.81 82.14 64.11 48.64 81.60 65.85 46.37 81.66 66.39 45.35 81.25 64.33 46.47 81.73 63.75 46.14 80.35 2 0 8.01-999 ?-999 ?-999 ? O4 SO4 G 708 mLEU~H 178 66.52 47.46 82.02 65.95 48.23 82.31 68.54 46.67 83.14 67.97 46.66 84.24 67.97 47.49 81.98 68.48 48.93 82.06 3 0 9.13-999 ?-999 ?-999 ? O4 SO4 G 708 mPRO.H 179 69.66 45.97 82.91 70.02 46.05 81.98 70.81 46.08 85.06 70.83 47.31 84.90 70.27 45.17 83.96 71.39 44.44 83.22 3 0 12.93-999 ?-999 ?-999 ? O4 SO4 G 708 mHIS.H 180 71.24 45.50 86.17 71.16 44.50 86.19 73.28 46.19 87.35 73.92 46.85 88.18 71.77 46.30 87.26 71.14 45.87 88.58 3 0 15.04-999 ?-999 ?-999 ? O4 SO4 G 708 mTHR^H 181 73.87 45.37 86.49 73.24 44.91 85.85 75.89 45.31 85.10 75.30 44.85 84.13 75.31 45.18 86.49 75.67 43.80 87.07 2 0 17.63-999 ?-999 ?-999 ? O4 SO4 G 708 mGLY^H 182 77.06 45.94 85.02 77.42 46.27 85.89 79.22 46.15 83.92 79.72 46.80 84.84 77.72 46.12 83.74-999.99-999.99-999.99 1 0 18.11-999 ?-999 ?-999 ? O4 SO4 G 708 mARG.H 183 79.94 45.44 83.06 79.39 44.96 82.36 81.90 45.14 84.54 82.84 45.80 84.99 81.40 45.37 83.12 82.03 46.65 82.56 2 0 21.49-999 ?-999 ?-999 ? O4 SO4 G 708 mGLY.H 184 81.26 44.21 85.24 80.51 43.77 84.76 81.17 44.83 87.68 81.33 44.55 88.87 81.66 43.88 86.60-999.99-999.99-999.99 1 0 23.33-999 ?-999 ?-999 ? O4 SO4 G 708 mILE^H 185 80.58 45.96 87.27 80.51 46.06 86.28 78.59 46.81 88.47 77.81 46.66 87.53 80.10 46.93 88.24 80.41 48.36 87.79 3 0 21.63-999 ?-999 ?-999 ? O4 SO4 G 708 mTHR^H 186 78.20 46.88 89.73 78.93 46.98 90.40 76.34 48.16 90.59 77.04 48.81 91.37 76.79 46.81 90.08 76.54 45.76 91.17 2 0 20.04-999 ?-999 ?-999 ? O4 SO4 G 708 mVAL^H 187 75.17 48.59 90.13 74.71 47.98 89.49 73.43 49.63 91.44 72.39 49.18 90.97 74.64 49.87 90.55 74.21 50.71 89.35 3 0 18.00-999 ?-999 ?-999 ? O4 SO4 G 708 mTHR^H 188 73.57 49.92 92.73 74.47 50.25 93.00 71.76 51.09 93.85 72.39 52.06 94.29 72.45 49.75 93.65 72.91 49.23 95.04 2 0 18.46-999 ?-999 ?-999 ? O4 SO4 H 716 mASP^H 189 70.48 51.14 93.51 70.12 50.28 93.15 69.22 52.47 95.09 68.50 51.60 95.58 69.70 52.36 93.64 68.50 52.30 92.71 2 0 16.29-999 ?-999 ?-999 ? O4 SO4 H 716 mLEU~H 190 69.62 53.54 95.77 70.18 54.19 95.25 67.75 53.92 97.40 67.23 53.56 98.45 69.25 53.71 97.17 70.05 54.85 97.79 3 0 14.05-999 ?-999 ?-999 ? O4 SO4 H 716 mALA~H 191 67.04 54.50 96.44 67.56 54.78 95.63 64.95 53.31 96.54 64.00 53.01 97.26 65.61 54.68 96.62 65.04 55.61 95.54 2 0 14.59-999 ?-999 ?-999 ? O4 SO4 H 716 mGLN~H 192 65.46 52.45 95.65 66.23 52.81 95.12 65.15 50.34 96.82 64.27 49.62 97.29 64.91 51.11 95.51 65.57 50.38 94.33 2 0 16.70-999 ?-999 ?-999 ? O3 SO4 G 708 mGLU~H 193 66.35 50.47 97.38 66.99 51.06 96.88 65.65 50.25 99.67 65.08 49.43 100.40 66.67 49.80 98.63 68.08 50.17 99.11 2 0 18.28-999 ?-999 ?-999 ? O4 SO4 H 716 mTRP~H 194 65.40 51.55 99.71 65.93 52.10 99.06 63.04 51.50 100.43 62.29 51.28 101.38 64.43 52.11 100.65 64.36 53.62 100.49 3 0 17.01-999 ?-999 ?-999 ? O4 SO4 H 716 mPHE~H 195 62.69 51.24 99.17 63.37 51.48 98.47 61.38 49.20 99.46 60.45 48.81 100.15 61.40 50.63 98.90 61.08 50.59 97.40 3 0 19.48-999 ?-999 ?-999 ? O3 SO4 G 708 mASP~H 196 62.42 48.44 99.14 63.11 48.88 98.56 62.42 47.01 101.16 61.89 46.05 101.72 62.53 47.07 99.63 63.86 46.44 99.19 2 0 21.12-999 ?-999 ?-999 ? O3 SO4 G 708 mLEU~H 197 62.92 48.04 101.83 63.31 48.76 101.25 61.59 48.61 103.88 61.16 48.10 104.90 62.90 48.11 103.28 64.04 49.01 103.77 3 0 21.34-999 ?-999 ?-999 ? O2 SO4 H 716 mTHR~H 198 60.96 49.58 103.23 61.38 49.87 102.37 58.48 49.99 102.93 57.37 50.12 103.44 59.73 50.16 103.78 59.89 51.68 104.02 2 0 21.34-999 ?-999 ?-999 ? O2 SO4 H 716 mGLY~H 199 58.66 49.75 101.64 59.61 49.67 101.35 56.89 50.96 100.49 55.78 51.05 99.98 57.52 49.60 100.75-999.99-999.99-999.99 1 0 21.61-999 ?-999 ?-999 ? O3 SO4 G 708 mHIS.H 200 57.61 52.02 100.83 58.51 51.81 101.21 57.96 54.27 99.80 59.10 53.94 99.48 57.08 53.37 100.66 56.90 54.01 102.04 3 0 20.65-999 ?-999 ?-999 ? O4 SO4 H 716 mPRO.H 201 57.42 55.42 99.40 56.49 55.58 99.71 59.27 57.00 99.43 59.25 56.88 100.65 58.19 56.36 98.58 57.14 57.39 98.16 3 0 17.94-999 ?-999 ?-999 ? O4 SO4 H 716 mPHE^H 202 60.22 57.65 98.78 60.16 57.62 97.78 61.29 59.79 98.96 61.29 60.02 97.74 61.27 58.36 99.50 62.66 57.72 99.29 3 0 14.23-999 ?-999 ?-999 ? O4 SO4 H 716 mTHR^H 203 61.27 60.75 99.87 61.23 60.43 100.82 62.73 62.63 99.67 63.28 62.61 100.76 61.31 62.16 99.51 60.42 63.00 100.43 2 0 12.24-999 ?-999 ?-999 ? O4 SO4 H 716 mPHE^H 204 63.33 63.05 98.57 62.76 63.01 97.75 64.85 65.00 98.86 65.83 65.42 99.47 64.70 63.52 98.58 65.36 63.18 97.25 3 0 8.70-999 ?-999 ?-999 ? O4 SO4 H 716 mALA^H 205 63.88 65.81 98.42 63.12 65.36 97.95 62.63 67.92 98.76 61.60 67.38 98.36 63.98 67.24 98.64 64.78 67.89 97.51 2 0 8.65-999 ?-999 ?-999 ? O4 SO4 H 716 mVAL^H 206 62.66 69.13 99.32 63.58 69.41 99.60 61.86 71.41 99.31 63.02 71.73 99.01 61.47 69.94 99.50 60.88 69.76 100.92 3 0 10.77-999 ?-999 ?-999 ? O3 SO4 H 716 mTRP^H 207 60.89 72.30 99.49 60.00 71.90 99.70 61.01 74.33 100.76 59.91 74.47 101.29 61.14 73.73 99.36 60.13 74.35 98.39 3 0 12.03-999 ?-999 ?-999 ? O3 SO4 H 716 mALA^H 208 62.15 74.67 101.35 62.97 74.52 100.79 62.47 76.71 102.79 63.08 77.30 101.90 62.17 75.22 102.70 63.18 74.43 103.55 2 0 11.72-999 ?-999 ?-999 ? O3 SO4 H 716 mTYR^H 209 62.03 77.30 103.90 61.55 76.66 104.51 62.04 78.91 105.72 61.43 78.06 106.39 62.21 78.72 104.22 61.16 79.56 103.49 3 0 14.09-999 ?-999 ?-999 ? O3 SO4 H 716 mARG^H 210 62.55 80.01 106.25 63.01 80.60 105.59 61.00 80.56 108.10 60.32 81.40 107.53 62.45 80.32 107.68 63.29 81.55 108.01 2 0 16.11-999 ?-999 ?-999 ? O3 SO4 H 716 mLYS.H 211 60.54 79.81 109.10 61.23 79.19 109.48 58.57 81.30 109.72 57.37 81.48 109.49 59.17 79.91 109.60 59.05 79.21 110.95 2 0 18.76-999 ?-999 ?-999 ? O3 SO4 H 716 mASP.H 212 59.38 82.29 110.08 60.34 82.02 110.23 59.11 84.49 108.98 59.09 85.73 109.04 58.88 83.65 110.24 59.55 84.33 111.43 2 0 21.58-999 ?-999 ?-999 ? O3 SO4 H 716 mASN.H 213 59.32 83.82 107.86 59.29 82.83 107.95 58.97 83.76 105.41 59.68 83.34 104.50 59.57 84.52 106.60 61.08 84.69 106.43 2 0 20.55-999 ?-999 ?-999 ? O3 SO4 H 716 mPRO.H 214 57.64 83.56 105.42 57.18 83.94 106.22 57.10 83.52 103.00 57.40 84.72 102.92 56.92 82.86 104.36 55.47 82.93 104.82 3 0 19.53-999 ?-999 ?-999 ? O1 SO4 G 707 mPRO.H 215 56.94 82.74 101.91 56.71 81.80 102.15 55.82 83.94 100.09 54.73 83.67 100.60 57.07 83.19 100.52 57.23 81.89 99.74 3 0 17.32-999 ?-999 ?-999 ? O1 SO4 G 707 mPRO~H 216 55.95 84.88 99.15 56.87 85.04 98.80 53.85 84.71 97.86 54.33 83.90 97.08 54.74 85.60 98.73 55.31 86.79 97.96 3 0 17.06-999 ?-999 ?-999 ? O1 SO4 G 707 mALA~H 217 52.54 84.87 98.03 52.30 85.56 98.71 51.83 84.06 95.78 51.60 83.04 95.14 51.56 84.10 97.28 50.16 84.67 97.50 2 0 14.13-999 ?-999 ?-999 ? O1 SO4 G 707 mALA~H 218 52.32 85.16 95.23 52.47 85.92 95.87 53.69 84.25 93.34 53.71 83.84 92.18 52.61 85.24 93.80 53.01 86.66 93.42 2 0 14.19-999 ?-999 ?-999 ? O1 SO4 G 707 mLEU~H 219 54.58 83.88 94.25 54.46 84.29 95.15 55.10 81.52 93.89 55.48 80.70 93.05 55.65 82.94 93.90 56.81 83.05 94.89 3 0 13.53-999 ?-999 ?-999 ? O1 SO4 G 707 mLEU~H 220 54.21 81.22 94.83 53.98 81.97 95.45 52.81 79.65 93.65 52.93 78.60 93.02 53.62 79.90 94.90 52.70 79.77 96.11 3 0 10.41-999 ?-999 ?-999 ? O1 SO4 G 707 mGLN~H 221 52.00 80.63 93.27 52.00 81.44 93.86 52.07 80.33 90.84 51.78 79.53 89.95 51.18 80.49 92.08 50.26 81.70 91.92 2 0 8.99-999 ?-999 ?-999 ? O1 SO4 G 707 mALA~H 222 53.17 81.08 90.81 53.30 81.68 91.60 54.70 79.62 89.57 54.84 79.09 88.47 54.08 81.01 89.68 55.18 82.07 89.82 2 0 10.66-999 ?-999 ?-999 ? O1 SO4 G 707 mMETH 223 55.07 79.03 90.71 54.89 79.58 91.53 54.70 76.63 90.29 55.08 75.67 89.60 55.68 77.71 90.73 56.19 77.40 92.13 2 0 9.29-999 ?-999 ?-999 ? O1 SO4 G 707 mARG~H 224 53.45 76.80 90.67 53.28 77.62 91.22 52.10 75.90 88.84 51.83 74.87 88.22 52.42 75.85 90.32 51.18 76.12 91.15 2 0 5.59-999 ?-999 ?-999 ? O1 SO4 G 707 mGLU~H 225 52.15 77.10 88.27 52.38 77.84 88.90 53.00 76.65 86.05 52.76 75.98 85.04 51.88 77.30 86.85 51.81 78.80 86.54 2 0 7.31-999 ?-999 ?-999 ? O1 SO4 G 707 mALA~H 226 54.23 76.84 86.53 54.27 77.39 87.37 55.42 74.75 85.87 55.83 74.12 84.89 55.40 76.28 85.86 56.68 76.83 86.50 2 0 9.50-999 ?-999 ?-999 ? O3 SO4 G 707 mARG~H 227 54.97 74.16 86.98 54.67 74.79 87.70 53.90 72.14 86.13 54.15 71.13 85.48 54.94 72.71 87.11 54.61 72.33 88.56 2 0 6.79-999 ?-999 ?-999 ? O3 SO4 G 707 mARG~H 228 52.75 72.80 86.02 52.66 73.60 86.61 52.29 72.29 83.67 52.07 71.34 82.94 51.72 72.34 85.08 50.50 73.27 85.10 2 0 -5.54-999 ?-999 ?-999 ? O3 SO4 G 707s mARG~H 229 53.02 73.34 83.30 53.11 74.05 84.00 54.68 72.33 81.79 54.66 71.61 80.79 53.64 73.42 81.98 54.29 74.79 81.77 2 0 9.27-999 ?-999 ?-999 ? O2 SO4 G 707 mGLY~H 230 55.59 72.21 82.76 55.50 72.87 83.51 56.03 69.80 82.55 56.34 69.08 81.60 56.63 71.20 82.69-999.99-999.99-999.99 1 0 10.17-999 ?-999 ?-999 ? O3 SO4 G 707 mILE~H 231 55.17 69.42 83.50 55.01 70.10 84.21 53.77 67.88 82.17 53.69 66.75 81.67 54.54 68.11 83.47 53.58 67.92 84.68 3 0 8.34-999 ?-999 ?-999 ? O3 SO4 G 707 mGLY~H 232 53.20 68.95 81.63 53.34 69.81 82.12 53.31 68.76 79.15 52.81 68.47 78.07 52.45 68.83 80.40-999.99-999.99-999.99 1 0 9.73-999 ?-999 ?-999 ? O3 SO4 G 707 mHIS~H 233 54.61 69.02 79.29 54.90 69.23 80.22 56.83 68.34 78.44 57.89 68.92 78.20 55.49 68.98 78.13 55.69 70.39 77.58 3 0 13.04-999 ?-999 ?-999 ? O3 SO4 G 707 mLEU~H 234 56.76 67.13 78.98 55.83 66.80 79.11 58.91 66.13 78.18 60.12 66.16 78.38 57.94 66.36 79.35 57.50 65.03 79.95 3 0 11.84-999 ?-999 ?-999 ? O2 SO4 G 708 mALA~H 235 58.39 65.89 76.98 57.39 65.88 76.93 60.13 66.91 75.64 61.35 66.82 75.47 59.27 65.66 75.84 58.47 65.38 74.57 2 0 10.99-999 ?-999 ?-999 ? O2 SO4 G 708 mGLU~H 236 59.50 68.07 75.68 58.51 68.00 75.85 61.24 69.51 76.60 62.40 69.83 76.32 60.21 69.32 75.50 59.20 70.46 75.49 2 0 14.60-999 ?-999 ?-999 ? O2 SO4 G 708 mVAL~H 237 60.83 69.31 77.85 59.87 69.05 77.94 62.91 68.48 78.88 64.07 68.87 79.03 61.74 69.45 78.97 61.04 69.22 80.33 3 0 14.70-999 ?-999 ?-999 ? O2 SO4 G 708 mSER~H 238 62.61 67.21 78.61 61.63 67.04 78.49 64.69 66.40 77.44 65.90 66.33 77.72 63.64 66.18 78.52 62.98 64.81 78.33 2 0 11.80-999 ?-999 ?-999 ? O2 SO4 G 708 mGLN~H 239 64.24 66.66 76.22 63.25 66.69 76.15 66.23 67.89 75.45 67.42 67.66 75.23 65.14 66.88 75.09 64.33 67.34 73.88 2 0 13.18-999 ?-999 ?-999 ? O2 SO4 G 708 mARG~H 240 65.79 69.01 76.01 64.80 69.03 76.13 67.75 69.65 77.38 68.92 70.01 77.25 66.66 70.10 76.41 65.80 71.21 77.03 2 0 16.54-999 ?-999 ?-999 ? O2 SO4 G 708 mHIS~H 241 67.36 68.86 78.37 66.39 68.61 78.36 69.09 67.16 78.91 70.24 66.96 79.30 68.32 68.39 79.36 67.59 68.18 80.68 3 0 15.79-999 ?-999 ?-999 ? O2 SO4 G 708 mALA~H 242 68.47 66.33 78.07 67.53 66.59 77.83 70.41 65.64 76.85 71.51 65.14 77.09 69.15 65.15 77.57 68.26 64.41 76.59 2 0 13.54-999 ?-999 ?-999 ? O2 SO4 G 708 mGLU~H 243 70.24 66.65 76.00 69.29 66.97 75.95 72.47 67.71 76.13 73.64 67.46 75.83 71.34 67.23 75.23 70.82 68.39 74.38 2 0 16.73-999 ?-999 ?-999 ? O2 SO4 G 708 mLYS~H 244 72.13 68.39 77.21 71.15 68.54 77.32 73.88 67.69 78.81 75.09 67.75 79.00 73.15 68.86 78.15 72.52 69.72 79.25 2 0 18.98-999 ?-999 ?-999 ? O2 SO4 G 708 mLEU~H 245 73.14 66.64 79.14 72.18 66.73 78.89 74.38 64.45 78.90 75.02 63.51 79.38 73.71 65.48 79.81 72.61 64.78 80.64 3 0 16.98-999 ?-999 ?-999 ? O4 SO4 G 708 mGLY~H 246 74.24 64.62 77.60 73.73 65.42 77.30 74.10 62.31 76.85 74.71 61.25 76.74 74.82 63.64 76.70-999.99-999.99-999.99 1 0 16.54-999 ?-999 ?-999 ? O4 SO4 G 708 mLEU.H 247 72.79 62.37 77.09 72.43 63.31 77.14 70.81 61.09 76.27 70.38 62.09 75.70 71.96 61.18 77.26 71.38 61.15 78.67 3 0 12.73-999 ?-999 ?-999 ? O4 SO4 G 708 mPRO~H 248 70.29 59.88 76.04 70.71 59.11 76.54 67.97 60.48 75.72 67.80 60.47 76.94 69.17 59.76 75.11 68.93 58.25 75.03 3 0 10.12-999 ?-999 ?-999 ? O4 SO4 G 708 mGLU~H 249 67.14 61.10 74.89 67.41 61.03 73.93 65.00 60.90 76.17 64.42 61.35 77.15 65.95 61.80 75.35 65.20 62.38 74.13 2 0 9.21-999 ?-999 ?-999 ? O2 SO4 G 708 mARG~H 250 64.85 59.64 75.78 65.39 59.38 74.98 64.42 58.39 77.90 63.61 58.06 78.77 63.93 58.75 76.50 63.69 57.48 75.69 2 0 -5.42-999 ?-999 ?-999 ? O2 SO4 G 708s mVAL~H 251 65.72 58.46 78.12 66.28 58.73 77.33 65.88 59.29 80.40 65.40 59.03 81.50 66.26 58.17 79.44 67.79 58.01 79.39 3 0 6.60-999 ?-999 ?-999 ? O4 SO4 G 708 mVAL~H 252 66.06 60.53 79.96 66.45 60.60 79.04 64.21 61.78 80.94 63.70 62.12 82.01 65.72 61.69 80.80 66.24 63.02 80.19 3 0 9.23-999 ?-999 ?-999 ? O2 SO4 G 708 mGLN~H 253 63.49 61.46 79.87 64.01 61.18 79.06 61.51 60.56 80.99 60.69 60.94 81.81 62.04 61.53 79.94 61.39 61.23 78.59 2 0 7.23-999 ?-999 ?-999 ? O2 SO4 G 708 mHIS~H 254 61.99 59.32 80.99 62.66 59.11 80.28 61.94 58.83 83.38 61.19 58.72 84.34 61.50 58.39 81.99 62.01 56.97 81.75 3 0 5.49-999 ?-999 ?-999 ? O3 SO4 G 708 mTYR~H 255 63.16 59.34 83.46 63.66 59.35 82.60 62.74 60.89 85.31 62.35 60.80 86.48 63.70 59.84 84.72 65.08 60.45 84.45 3 0 8.76-999 ?-999 ?-999 ? O3 SO4 G 708 mLEU~H 256 62.33 61.86 84.50 62.68 61.81 83.57 60.00 62.40 85.23 59.34 62.79 86.20 61.43 62.90 84.99 61.42 64.09 84.02 3 0 10.81-999 ?-999 ?-999 ? O3 SO4 G 708 mTRP~H 257 59.51 61.53 84.36 60.13 61.28 83.61 58.11 60.20 85.83 57.04 60.01 86.42 58.17 60.99 84.54 57.81 60.08 83.38 3 0 9.10-999 ?-999 ?-999 ? O3 SO4 G 708 mASN~H 258 59.27 59.72 86.26 60.06 59.96 85.70 59.19 59.68 88.77 58.82 59.08 89.77 59.35 58.92 87.46 60.67 58.16 87.48 2 0 9.48-999 ?-999 ?-999 ? O3 SO4 G 708 mPHE.H 259 59.43 60.99 88.75 59.68 61.35 87.85 57.94 62.17 90.47 57.02 62.38 89.69 59.33 61.81 89.96 60.16 63.09 89.79 3 0 13.20-999 ?-999 ?-999 ? O3 SO4 G 708 mARG.H 260 57.82 62.23 91.79 58.65 61.99 92.28 56.85 64.03 93.01 57.74 64.23 93.86 56.57 62.62 92.46 56.25 61.62 93.58 2 0 11.05-999 ?-999 ?-999 ? O3 SO4 G 707 mTYR.H 261 56.09 65.00 92.53 55.36 64.69 91.91 55.35 67.10 93.79 55.55 68.27 94.11 56.33 66.39 92.88 56.40 67.23 91.60 3 0 8.86-999 ?-999 ?-999 ? O3 SO4 G 707 mHIS.H 262 54.31 66.42 94.21 54.28 65.45 93.95 53.30 66.86 96.49 52.35 67.21 97.17 53.30 67.09 95.00 51.92 66.75 94.43 3 0 -7.63-999 ?-999 ?-999 ? O3 SO4 G 707s mLEU.H 263 54.39 66.31 97.01 55.10 66.10 96.34 53.16 65.56 99.03 52.64 66.14 99.98 54.50 66.04 98.45 54.99 67.30 99.18 3 0 11.30-999 ?-999 ?-999 ? O3 SO4 G 707 mGLU~H 264 52.61 64.51 98.44 53.13 64.16 97.66 51.55 63.03 100.12 52.69 62.80 100.57 51.35 63.93 98.89 50.73 63.14 97.75 2 0 11.43-999 ?-999 ?-999 ? O4 SO4 G 707 mALA~H 265 50.45 62.53 100.66 49.60 62.77 100.18 51.54 60.58 101.79 52.33 60.43 102.71 50.49 61.69 101.85 49.10 61.10 102.14 2 0 14.68-999 ?-999 ?-999 ? O4 SO4 G 707 mPRO~H 266 51.57 59.79 100.71 50.88 60.00 100.00 53.99 59.25 100.74 54.85 58.63 101.38 52.56 58.72 100.62 52.29 58.10 99.25 3 0 16.34-999 ?-999 ?-999 ? O4 SO4 G 707 mASP~H 267 54.25 60.41 100.13 53.47 60.81 99.65 55.90 61.51 101.59 57.05 61.47 102.02 55.58 61.00 100.19 55.68 62.15 99.19 2 0 15.55-999 ?-999 ?-999 ? O3 SO4 G 707 mARG~H 268 54.87 61.96 102.31 53.99 61.94 101.84 55.33 61.27 104.60 56.08 61.38 105.56 55.05 62.46 103.67 53.80 63.21 104.15 2 0 17.26-999 ?-999 ?-999 ? O3 SO4 G 707 mLEU~H 269 54.70 60.14 104.31 54.10 60.17 103.51 56.38 58.58 104.97 57.06 58.32 105.96 54.91 58.96 105.12 54.01 57.82 104.67 3 0 19.73-999 ?-999 ?-999 ? O2 SO4 H 716 mGLY~H 270 56.86 58.55 103.74 56.21 58.79 103.02 59.19 59.17 104.16 60.18 58.76 104.77 58.24 58.20 103.50-999.99-999.99-999.99 1 0 16.99-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU~H 271 58.90 60.47 104.04 58.06 60.66 103.53 59.84 61.35 106.14 60.92 61.47 106.72 59.75 61.50 104.63 59.23 62.89 104.27 3 0 14.26-999 ?-999 ?-999 ? O2 SO4 H 716 mARG~H 272 58.70 61.10 106.78 57.89 61.02 106.20 59.38 59.68 108.69 60.11 59.71 109.68 58.67 60.95 108.23 57.23 60.98 108.76 2 0 16.36-999 ?-999 ?-999 ? O2 SO4 H 716 mGLU~H 273 59.17 58.58 107.98 58.56 58.67 107.20 61.32 57.58 108.37 62.01 57.24 109.33 59.82 57.34 108.37 59.46 56.20 107.42 2 0 17.18-999 ?-999 ?-999 ? O2 SO4 H 716 mPHE~H 274 61.81 58.17 107.29 61.13 58.39 106.58 63.68 59.40 108.28 64.75 59.22 108.87 63.23 58.47 107.16 63.52 59.12 105.82 3 0 13.63-999 ?-999 ?-999 ? O2 SO4 H 716 mALA~H 275 62.87 60.41 108.56 62.04 60.46 108.00 63.48 60.63 110.92 64.49 60.89 111.59 63.21 61.37 109.60 62.07 62.38 109.77 2 0 13.18-999 ?-999 ?-999 ? O2 SO4 H 716 mASP~H 276 62.58 59.71 111.28 61.82 59.58 110.64 64.01 58.10 112.52 64.68 58.01 113.55 62.74 58.96 112.51 61.52 58.08 112.77 2 0 16.31-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU~H 277 64.33 57.48 111.39 63.71 57.63 110.63 66.82 57.44 111.28 67.79 57.09 111.94 65.53 56.65 111.33 65.50 55.74 110.10 3 0 15.44-999 ?-999 ?-999 ? O2 SO4 H 716 mALA~H 278 66.83 58.50 110.50 65.96 58.70 110.04 68.25 60.42 111.32 69.37 60.87 111.51 68.04 59.30 110.32 68.08 59.86 108.90 2 0 11.99-999 ?-999 ?-999 ? O2 SO4 H 716 mVAL~H 279 67.17 60.89 111.94 66.31 60.44 111.70 66.36 61.78 114.09 65.43 62.57 114.32 67.28 61.99 112.90 66.94 63.33 112.21 3 0 12.81-999 ?-999 ?-999 ? O2 SO4 H 716 mPRO.H 280 66.60 60.72 114.88 67.38 60.16 114.61 65.59 61.69 116.94 66.57 62.33 117.31 65.75 60.46 116.05 66.49 59.31 116.76 3 0 16.64-999 ?-999 ?-999 ? O2 SO4 H 716 mGLY.H 281 64.34 62.01 117.27 63.63 61.41 116.90 63.99 64.48 117.35 64.00 65.55 117.95 64.07 63.17 118.11-999.99-999.99-999.99 1 0 18.30-999 ?-999 ?-999 ? O2 SO4 H 716 mHIS.H 282 63.92 64.39 116.02 63.92 63.46 115.67 62.66 66.49 115.56 61.61 66.00 115.98 63.84 65.60 115.19 63.69 65.21 113.71 3 0 15.59-999 ?-999 ?-999 ? O2 SO4 H 716 mALA.H 283 62.83 67.80 115.40 63.74 68.07 115.09 60.59 68.33 114.75 60.81 67.64 113.75 61.74 68.74 115.67 62.18 70.16 115.37 2 0 17.26-999 ?-999 ?-999 ? O2 SO4 H 716 mGLU.H 284 59.37 68.73 115.07 59.30 69.27 115.91 58.34 69.00 112.82 58.63 70.19 112.68 58.24 68.36 114.22 56.93 68.76 114.88 2 0 18.69-999 ?-999 ?-999 ? O2 SO4 H 716 mLEU.H 285 58.11 68.20 111.79 57.91 67.25 112.03 56.86 69.47 110.16 55.77 68.90 110.26 58.16 68.71 110.43 58.31 67.55 109.44 3 0 16.62-999 ?-999 ?-999 ? O3 SO4 H 716 mTHR.H 286 56.97 70.75 109.82 57.91 71.08 109.76 55.78 72.13 108.13 56.84 72.27 107.50 55.79 71.56 109.55 55.71 72.71 110.54 2 0 18.39-999 ?-999 ?-999 ? O3 SO4 H 716 mPHE.H 287 54.59 72.49 107.65 53.84 72.36 108.30 53.53 74.30 106.25 52.91 74.66 107.27 54.40 73.02 106.31 53.78 71.93 105.44 3 0 16.96-999 ?-999 ?-999 ? O1 SO4 G 707