HEADER TOXIN 25-SEP-09 3K0Y COMPND PUTATIVE TOXIN RELATED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PARABACTEROIDES DISTASONIS ATCC 8503; SOURCE 3 ORGANISM_TAXID: 435591; SOURCE 4 STRAIN: ATCC 8503 / DSM 20701 / NCTC 11152; SOURCE 5 GENE: BDI_2637; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 137 8 HET MSE A 234 8 HET MSE A 252 8 HET 2PE A 500 10 HET 2PE A 501 13 SITE 1 AC1 2 ASN A 135 TRP A 138 SITE 1 AC2 4 ASN A 136 TRP A 138 TYR A 147 ARG A 192 mASP.A 34 62.46 2.35 21.83 62.70 3.18 22.33 61.03 1.47 20.06 61.25 1.40 18.85 62.11 1.12 21.08 61.63 0.03 22.05 2 0 14.84-999 ?-999 ?-999 ? C5 2PE A 501 mILE^A 35 59.88 1.89 20.57 59.86 1.87 21.57 58.89 3.82 19.48 59.05 4.61 20.40 58.75 2.34 19.76 57.43 2.07 20.50 3 0 11.90-999 ?-999 ?-999 ? C5 2PE A 501 mTRP^A 36 58.82 4.20 18.20 58.76 3.43 17.56 57.51 5.95 17.05 56.93 5.13 16.34 58.83 5.59 17.78 60.00 5.84 16.84 3 0 8.69-999 ?-999 ?-999 ? C5 2PE A 501 mILE^A 37 57.05 7.18 17.23 57.53 7.71 17.93 56.40 8.95 15.79 56.95 9.82 16.43 55.94 7.69 16.45 54.68 7.93 17.29 3 0 5.47-999 ?-999 ?-999 ? C5 2PE A 501 mALA^A 38 56.23 9.03 14.47 55.77 8.23 14.07 55.88 10.37 12.38 55.28 9.41 11.86 56.68 10.18 13.69 58.18 10.05 13.40 2 0 4.66-999 ?-999 ?-999 ? C5 2PE A 501 mVAL^A 39 55.87 11.60 11.87 56.26 12.31 12.47 56.47 11.58 9.56 57.63 11.94 9.81 55.34 11.91 10.57 54.79 13.37 10.48 3 0 5.46-999 ?-999 ?-999 ? C6 2PE A 501 mALA^A 40 56.14 10.82 8.51 55.18 10.55 8.50 56.48 10.63 6.10 55.25 10.52 5.93 57.08 10.42 7.47 57.42 8.93 7.59 2 0 9.23-999 ?-999 ?-999 ? C6 2PE A 501 mTHR^A 41 57.34 10.82 5.11 58.27 11.02 5.42 57.14 9.34 3.18 58.19 8.73 3.35 56.94 10.75 3.73 57.69 11.75 2.87 2 0 12.50-999 ?-999 ?-999 ? C6 2PE A 501 mVAL^A 42 56.09 8.82 2.55 55.28 9.40 2.56 56.78 7.70 0.53 56.35 8.49 -0.30 56.12 7.54 1.90 54.66 6.97 1.69 3 0 15.16-999 ?-999 ?-999 ? C6 2PE A 501 mVAL^A 43 57.81 6.93 0.27 58.13 6.35 1.02 58.29 5.62 -1.76 59.02 4.72 -1.40 58.40 6.97 -1.07 59.88 7.44 -1.04 3 0 18.46-999 ?-999 ?-999 ? C6 2PE A 501 mPRO^A 44 57.37 5.48 -2.73 56.80 6.29 -2.88 58.49 3.77 -4.23 59.38 4.58 -4.48 57.24 4.21 -3.49 56.15 4.53 -4.51 3 0 21.56-999 ?-999 ?-999 ? C6 2PE A 501 mGLU^A 45 58.55 2.50 -4.61 57.82 1.94 -4.23 59.08 1.02 -6.60 59.49 1.10 -7.76 59.60 1.99 -5.52 60.67 1.29 -4.70 2 0 24.78-999 ?-999 ?-999 ? C6 2PE A 501 mGLY^A 46 58.24 0.07 -6.20 58.06 0.07 -5.22 56.59 -1.74 -6.43 56.79 -2.14 -5.28 57.62 -0.86 -7.14-999.99-999.99-999.99 1 0 27.27-999 ?-999 ?-999 ? C6 2PE A 501 mASN.A 47 55.49 -2.04 -7.13 55.54 -1.77 -8.09 53.89 -2.05 -5.23 53.49 -0.89 -5.23 54.32 -2.72 -6.55 54.60 -4.22 -6.35 2 0 27.65-999 ?-999 ?-999 ? C6 2PE A 501 mASN.A 48 53.98 -2.77 -4.12 54.32 -3.70 -4.26 54.86 -1.98 -1.97 54.74 -1.91 -0.74 53.63 -2.23 -2.82 52.67 -3.19 -2.09 2 0 24.45-999 ?-999 ?-999 ? C6 2PE A 501 mVAL^A 49 56.03 -1.84 -2.61 55.96 -1.96 -3.60 57.54 -0.03 -1.77 57.33 0.74 -2.70 57.30 -1.54 -1.91 58.56 -2.19 -2.60 3 0 23.51-999 ?-999 ?-999 ? C6 2PE A 501 mTYR^A 50 58.05 0.36 -0.61 58.27 -0.39 0.02 59.24 1.93 0.83 59.41 1.03 1.64 58.24 1.78 -0.29 56.90 2.41 0.12 3 0 20.34-999 ?-999 ?-999 ? C6 2PE A 501 mTYR^A 51 59.91 3.08 0.88 59.87 3.62 0.04 60.05 4.74 2.68 59.18 5.35 2.08 60.63 3.45 2.10 62.14 3.51 1.89 3 0 18.19-999 ?-999 ?-999 ? C6 2PE A 501 mLEU^A 52 60.47 5.10 3.87 61.20 4.52 4.23 61.01 7.27 4.79 62.11 6.91 5.21 59.93 6.26 4.58 59.38 5.84 5.94 3 0 14.53-999 ?-999 ?-999 ? C6 2PE A 501 mARG^A 53 60.69 8.54 4.51 59.76 8.65 4.16 61.19 10.54 5.90 60.10 11.08 5.90 61.63 9.66 4.72 61.76 10.49 3.43 2 0 13.77-999 ?-999 ?-999 ? C6 2PE A 501 mLEU^A 54 62.02 10.65 6.93 62.90 10.18 6.81 61.95 12.88 7.89 62.65 13.20 6.93 61.66 11.40 8.12 62.44 10.90 9.32 3 0 10.33-999 ?-999 ?-999 ? O10 2PE A 500 mASP.A 55 61.42 13.76 8.74 60.83 13.37 9.45 63.22 15.52 8.62 63.71 16.28 7.81 61.70 15.19 8.59 60.96 16.01 9.64 2 0 7.77-999 ?-999 ?-999 ? O10 2PE A 500 mASP.A 56 63.99 14.90 9.52 63.49 14.27 10.12 66.21 14.45 8.42 67.42 14.34 8.45 65.46 15.16 9.56 66.06 14.75 10.91 2 0 9.34-999 ?-999 ?-999 ? O10 2PE A 500 mGLY.A 57 65.46 13.95 7.42 64.48 14.00 7.60 66.44 11.93 6.25 66.75 11.34 5.22 66.03 13.39 6.19-999.99-999.99-999.99 1 0 12.55-999 ?-999 ?-999 ? O10 2PE A 500 mASP.A 58 66.47 11.34 7.44 66.28 11.94 8.21 65.78 9.06 6.75 64.57 9.34 6.76 66.78 9.91 7.55 66.72 9.45 9.01 2 0 14.00-999 ?-999 ?-999 ? O10 2PE A 500 mLYS^A 59 66.29 8.02 6.09 67.29 7.97 6.13 65.29 5.79 6.22 66.22 5.32 6.89 65.47 7.05 5.39 66.11 6.71 4.06 2 0 16.44-999 ?-999 ?-999 ? O10 2PE A 500 mLEU^A 60 64.09 5.23 6.21 63.42 5.71 5.64 63.24 3.01 5.98 62.31 3.31 5.24 63.80 4.02 6.95 62.81 4.28 8.09 3 0 16.23-999 ?-999 ?-999 ? C5 2PE A 501 mTRP^A 61 63.82 1.81 6.00 64.50 1.71 6.73 62.79 -0.37 5.82 63.40 -1.00 6.68 63.51 0.74 5.06 64.78 0.18 4.40 3 0 19.16-999 ?-999 ?-999 ? C5 2PE A 501 mPRO^A 62 61.50 -0.60 5.52 61.11 -0.03 4.80 61.29 -3.04 5.97 61.20 -3.53 4.84 60.75 -1.63 6.23 59.32 -1.47 5.68 3 0 19.00-999 ?-999 ?-999 ? C5 2PE A 501 mALA^A 63 61.87 -3.66 6.99 62.00 -3.08 7.80 61.10 -5.97 7.25 61.07 -7.13 6.83 62.29 -5.05 6.93 63.43 -5.31 7.90 2 0 21.93-999 ?-999 ?-999 ? C5 2PE A 501 mALA^A 64 60.15 -5.45 8.02 60.36 -4.53 8.36 57.75 -5.15 8.45 57.96 -3.93 8.47 58.91 -6.16 8.32 59.07 -6.97 9.59 2 0 21.30-999 ?-999 ?-999 ? C5 2PE A 501 mTHR^A 65 56.52 -5.65 8.51 56.48 -6.65 8.50 54.16 -5.56 9.11 53.97 -6.71 8.76 55.35 -4.80 8.58 54.99 -4.19 7.18 2 0 19.35-999 ?-999 ?-999 ? O4 2PE A 501 mASN.A 66 53.34 -4.92 9.94 53.73 -4.09 10.33 50.94 -5.12 9.16 49.84 -5.68 9.20 51.98 -5.44 10.23 51.46 -4.88 11.56 2 0 18.95-999 ?-999 ?-999 ? C2 2PE A 501 mTYR.A 67 51.25 -4.21 8.22 52.13 -3.77 8.35 50.92 -4.25 5.72 51.29 -3.35 4.95 50.32 -3.90 7.10 50.01 -2.44 7.02 3 0 19.20-999 ?-999 ?-999 ? C2 2PE A 501 mPRO.A 68 50.97 -5.53 5.35 50.55 -6.21 5.95 50.89 -5.37 2.84 51.49 -5.32 1.77 51.65 -5.82 4.10 51.84 -7.34 4.13 3 0 22.38-999 ?-999 ?-999 ? O4 2PE A 501 mASN.A 69 49.60 -5.04 2.98 49.27 -5.08 3.92 48.62 -3.15 1.72 47.77 -2.67 1.00 48.76 -4.66 1.85 47.37 -5.32 1.98 2 0 23.19-999 ?-999 ?-999 ? O4 2PE A 501 mTYR.A 70 49.46 -2.41 2.42 50.08 -2.95 3.00 49.88 -0.53 0.96 50.81 -1.09 0.38 49.50 -0.95 2.37 50.56 -0.43 3.37 3 0 20.09-999 ?-999 ?-999 ? O4 2PE A 501 mGLN.A 71 49.19 0.45 0.42 48.48 0.83 1.01 50.24 2.26 -0.87 49.66 3.28 -0.53 49.49 0.92 -0.93 48.20 1.03 -1.75 2 0 21.50-999 ?-999 ?-999 ? C6 2PE A 501 mPRO.A 72 51.55 2.24 -1.12 51.96 1.35 -1.33 51.93 4.33 -2.27 51.66 3.79 -3.35 52.28 3.48 -1.07 53.74 3.04 -1.07 3 0 19.71-999 ?-999 ?-999 ? C6 2PE A 501 mLYS.A 73 51.85 5.63 -2.04 52.02 5.89 -1.09 52.65 7.67 -3.10 53.26 7.95 -2.08 51.55 6.60 -3.07 50.21 7.28 -2.80 2 0 20.15-999 ?-999 ?-999 ? C6 2PE A 501 mPRO.A 74 52.89 8.25 -4.28 52.37 7.91 -5.06 53.38 10.54 -3.53 52.19 10.83 -3.53 53.87 9.34 -4.32 53.93 9.68 -5.83 3 0 20.36-999 ?-999 ?-999 ? C6 2PE A 501 mASN.A 75 54.27 11.21 -2.83 55.16 10.76 -2.79 52.83 12.45 -1.13 51.92 13.28 -1.12 53.95 12.50 -2.19 53.67 13.51 -3.29 2 0 17.75-999 ?-999 ?-999 ? C6 2PE A 501 mGLN^A 76 52.90 11.45 -0.26 53.72 10.89 -0.36 52.60 11.12 2.05 53.65 10.47 2.14 51.87 11.18 0.73 51.23 9.83 0.43 2 0 15.21-999 ?-999 ?-999 ? C6 2PE A 501 mARG^A 77 52.10 11.81 3.07 51.32 12.39 2.83 51.82 10.74 5.24 50.64 10.54 4.92 52.69 11.67 4.41 52.79 13.02 5.09 2 0 11.43-999 ?-999 ?-999 ? C6 2PE A 501 mALA^A 78 52.40 10.21 6.30 53.34 10.52 6.44 52.26 9.41 8.60 53.39 9.83 8.79 51.72 9.27 7.18 51.88 7.84 6.70 2 0 9.87-999 ?-999 ?-999 ? C6 2PE A 501 mLEU^A 79 51.40 9.14 9.56 50.45 9.08 9.25 52.20 7.45 11.07 51.37 6.55 10.85 51.81 8.94 10.93 50.65 9.31 11.87 3 0 7.02-999 ?-999 ?-999 ? O4 2PE A 501 mVAL^A 80 53.46 7.22 11.40 53.98 8.04 11.63 54.50 5.49 12.85 55.26 6.21 13.48 54.03 5.89 11.45 55.23 5.76 10.48 3 0 8.64-999 ?-999 ?-999 ? O4 2PE A 501 mASN^A 81 54.05 4.32 13.31 53.37 3.90 12.72 55.46 2.59 14.12 55.07 1.66 13.40 54.50 3.70 14.55 53.31 3.12 15.30 2 0 9.26-999 ?-999 ?-999 ? O4 2PE A 501 mPHE^A 82 56.74 2.74 14.48 56.92 3.51 15.08 58.76 1.46 15.13 58.92 2.18 16.12 57.77 1.83 14.00 58.50 2.42 12.78 3 0 11.90-999 ?-999 ?-999 ? C5 2PE A 501 mTHR^A 83 59.40 0.32 14.93 59.12 -0.15 14.10 61.70 -0.39 15.02 61.69 -1.02 13.96 60.42 -0.21 15.83 59.99 -1.56 16.39 2 0 14.51-999 ?-999 ?-999 ? C5 2PE A 501 mILE^A 84 62.79 0.18 15.50 62.65 0.66 16.37 64.65 -1.31 14.98 64.71 -1.81 16.09 64.08 0.10 14.82 65.07 1.10 15.43 3 0 16.23-999 ?-999 ?-999 ? C5 2PE A 501 mLEU^A 85 65.08 -1.93 13.89 65.00 -1.38 13.06 67.12 -3.37 13.83 67.74 -4.32 14.33 65.60 -3.31 13.91 65.00 -4.13 12.77 3 0 19.96-999 ?-999 ?-999 ? C5 2PE A 501 mALA^A 86 67.72 -2.37 13.17 67.10 -1.67 12.82 69.57 -0.98 12.40 68.96 -0.52 11.44 69.17 -2.33 13.00 69.65 -3.49 12.11 2 0 21.61-999 ?-999 ?-999 ? C5 2PE A 501 mASP.A 87 70.62 -0.38 12.98 71.14 -0.96 13.60 72.34 1.16 12.09 72.89 2.26 12.05 70.96 1.01 12.73 70.89 1.81 14.04 2 0 20.86-999 ?-999 ?-999 ? C5 2PE A 501 mSER.A 97 69.79 6.09 7.34 70.11 6.96 7.74 69.29 3.70 7.78 70.33 3.31 8.34 69.33 4.83 6.76 70.18 4.43 5.55 2 0 19.26-999 ?-999 ?-999 ? O10 2PE A 500 mHIS^A 98 68.09 3.15 7.99 67.36 3.53 7.42 66.79 1.13 8.54 65.95 1.48 7.71 67.88 2.09 8.97 67.52 2.71 10.32 3 0 18.99-999 ?-999 ?-999 ? C5 2PE A 501 mTYR^A 99 66.82 -0.08 9.09 67.62 -0.25 9.67 64.74 -0.96 9.97 65.08 -0.78 11.14 65.78 -1.08 8.87 66.36 -2.50 8.87 3 0 19.69-999 ?-999 ?-999 ? C5 2PE A 501 mILE^A 100 63.46 -1.08 9.62 63.31 -1.23 8.64 61.31 -2.04 10.47 61.21 -2.71 9.44 62.39 -0.99 10.62 61.73 0.43 10.66 3 0 17.17-999 ?-999 ?-999 ? C5 2PE A 501 mLYS^A 101 60.54 -2.21 11.54 60.95 -1.89 12.40 58.18 -1.71 11.55 58.14 -0.93 12.51 59.23 -2.83 11.47 58.99 -3.79 12.60 2 0 17.28-999 ?-999 ?-999 ? C5 2PE A 501 mVAL^A 102 57.35 -1.62 10.51 57.61 -2.18 9.73 55.15 -1.46 11.42 54.66 -2.51 11.09 56.18 -0.77 10.54 55.63 -0.57 9.10 3 0 15.08-999 ?-999 ?-999 ? O4 2PE A 501 mASN^A 103 54.86 -0.89 12.58 55.40 -0.07 12.79 52.45 -0.95 13.00 51.49 -1.73 13.00 53.81 -1.43 13.44 54.05 -1.05 14.89 2 0 14.25-999 ?-999 ?-999 ? C2 2PE A 501 mALA^A 104 52.36 0.33 12.65 53.20 0.85 12.79 51.47 2.09 11.22 52.51 2.68 11.34 51.13 0.89 12.11 50.14 1.29 13.25 2 0 12.44-999 ?-999 ?-999 ? C2 2PE A 501 mILE^A 105 50.58 2.42 10.31 49.76 1.85 10.30 49.45 4.09 9.05 48.57 3.37 8.53 50.82 3.53 9.41 51.66 3.09 8.18 3 0 11.87-999 ?-999 ?-999 ? O4 2PE A 501 mHIS^A 106 49.25 5.35 9.43 50.04 5.77 9.88 48.25 7.27 8.33 48.90 8.22 8.75 47.98 6.04 9.19 47.28 6.41 10.51 3 0 11.12-999 ?-999 ?-999 ? C2 2PE A 501 mASN^A 107 47.74 7.23 7.11 47.24 6.40 6.87 47.42 9.67 6.78 46.42 9.72 7.48 47.94 8.35 6.20 47.26 8.07 4.88 2 0 12.49-999 ?-999 ?-999 ? O4 2PE A 501 mILE^A 108 48.17 10.72 6.49 49.01 10.50 6.00 47.31 12.69 5.53 47.95 12.54 4.49 47.80 12.06 6.85 49.01 12.82 7.43 3 0 10.94-999 ?-999 ?-999 ? C6 2PE A 501 mLEU^A 109 46.18 13.37 5.57 45.69 13.34 6.44 46.87 14.99 3.83 47.37 15.87 4.52 45.72 14.10 4.39 44.50 14.97 4.72 3 0 13.95-999 ?-999 ?-999 ? C8 2PE A 501 mTHR^A 110 47.28 14.73 2.59 46.74 14.01 2.14 47.95 16.05 0.62 47.47 15.36 -0.25 48.40 15.40 1.93 49.56 14.41 1.72 2 0 14.66-999 ?-999 ?-999 ? C8 2PE A 501 mLYS^A 111 48.09 17.37 0.51 48.60 17.80 1.25 48.60 19.11 -1.11 49.53 19.49 -0.40 47.57 18.11 -0.59 46.33 18.86 -0.14 2 0 17.36-999 ?-999 ?-999 ? C8 2PE A 501 mSER^A 112 48.38 19.61 -2.32 47.65 19.20 -2.86 48.46 21.98 -2.46 47.30 21.95 -1.97 49.20 20.69 -2.74 49.69 20.48 -4.16 2 0 19.32-999 ?-999 ?-999 ? C8 2PE A 501 mILE.A 113 49.19 23.08 -2.58 50.15 22.91 -2.78 47.43 24.58 -3.42 47.57 24.25 -4.60 48.62 24.43 -2.42 49.70 25.51 -2.63 3 0 20.33-999 ?-999 ?-999 ? C8 2PE A 501 mALA.A 114 46.27 25.07 -2.98 46.29 25.35 -2.02 45.07 26.47 -4.68 45.77 27.46 -4.37 45.10 25.16 -3.87 43.80 24.98 -3.08 2 0 23.00-999 ?-999 ?-999 ? C8 2PE A 501 mLYS.A 115 44.27 26.50 -5.73 43.73 25.68 -5.88 43.57 28.84 -5.80 42.58 28.64 -5.07 44.22 27.68 -6.57 43.42 27.37 -7.84 2 0 26.60-999 ?-999 ?-999 ? C8 2PE A 501 mASN.A 116 44.13 30.04 -5.92 45.01 30.04 -6.41 42.17 31.36 -6.14 42.07 31.01 -7.32 43.51 31.23 -5.38 44.40 32.49 -5.54 2 0 27.42-999 ?-999 ?-999 ? C8 2PE A 500 mGLU~A 117 41.12 31.77 -5.43 41.31 31.92 -4.46 39.38 33.40 -5.80 38.22 33.74 -6.01 39.82 31.99 -6.05 38.78 30.98 -5.52 2 0 30.05-999 ?-999 ?-999 ? O10 2PE A 501 mGLY~A 118 40.31 34.24 -5.36 41.16 33.81 -5.04 39.06 36.07 -4.30 39.15 35.66 -3.14 40.06 35.67 -5.36-999.99-999.99-999.99 1 0 31.19-999 ?-999 ?-999 ? C8 2PE A 500 mALA~A 119 38.09 36.86 -4.74 38.24 37.15 -5.69 36.10 36.09 -3.39 35.42 36.24 -2.39 36.93 37.27 -3.95 36.00 38.19 -4.82 2 0 32.79-999 ?-999 ?-999 ? O10 2PE A 501 mALA~A 120 36.16 34.96 -4.06 36.76 35.00 -4.86 36.18 32.84 -2.63 35.72 31.77 -2.26 35.39 33.76 -3.64 35.00 32.97 -4.87 2 0 31.33-999 ?-999 ?-999 ? O10 2PE A 501 mASN~A 121 37.36 33.26 -2.18 37.65 34.15 -2.55 37.40 32.15 0.06 37.40 31.01 0.49 38.13 32.47 -1.22 39.48 33.13 -0.87 2 0 27.61-999 ?-999 ?-999 ? O10 2PE A 501 mASP~A 122 36.79 33.14 0.69 36.88 34.03 0.24 34.96 31.94 1.75 34.82 31.06 2.58 36.07 32.92 1.92 35.46 34.20 2.47 2 0 27.09-999 ?-999 ?-999 ? O10 2PE A 501 mSER~A 123 34.20 32.09 0.67 34.47 32.86 0.08 33.47 29.80 0.00 32.78 28.88 0.39 33.08 31.24 0.37 32.25 31.83 -0.77 2 0 28.86-999 ?-999 ?-999 ? C12 2PE A 501 mILE~A 124 34.52 29.63 -0.79 34.99 30.46 -1.07 35.78 27.65 -0.10 35.53 26.49 0.28 34.93 28.32 -1.21 35.69 28.37 -2.52 3 0 27.42-999 ?-999 ?-999 ? O10 2PE A 501 mTYR~A 125 36.76 28.39 0.44 36.76 29.35 0.18 37.35 27.87 2.79 37.90 27.12 3.58 37.72 27.79 1.33 39.12 28.34 1.08 3 0 23.79-999 ?-999 ?-999 ? O10 2PE A 501 mGLY~A 126 36.44 28.76 3.15 36.20 29.41 2.42 36.49 29.75 5.44 37.58 30.22 5.20 35.84 28.76 4.49-999.99-999.99-999.99 1 0 23.41-999 ?-999 ?-999 ? C12 2PE A 501 mTHR.A 127 35.79 30.08 6.51 34.91 29.62 6.58 36.04 30.46 8.90 36.05 31.20 9.91 36.28 31.03 7.50 35.57 32.38 7.36 2 0 22.79-999 ?-999 ?-999 ? C12 2PE A 501 mASP.A 128 35.87 29.15 8.95 36.01 28.67 8.09 36.78 28.37 11.05 37.75 27.74 10.65 35.52 28.49 10.18 34.92 27.13 9.88 2 0 20.58-999 ?-999 ?-999 ? C12 2PE A 501 mPRO.A 129 36.74 28.95 12.25 35.87 29.34 12.54 38.53 27.63 13.43 37.83 26.63 13.50 37.96 28.99 13.03 37.58 29.86 14.25 3 0 18.17-999 ?-999 ?-999 ? C12 2PE A 501 mVAL.A 130 39.83 27.63 13.64 40.27 28.49 13.38 41.48 26.96 15.31 41.71 28.17 15.51 40.56 26.49 14.18 41.42 25.82 13.10 3 0 14.38-999 ?-999 ?-999 ? C12 2PE A 501 mSER.A 131 42.06 25.98 15.98 41.73 25.07 15.70 44.40 25.54 16.58 44.45 24.35 16.27 43.06 26.17 17.02 42.52 25.43 18.23 2 0 11.91-999 ?-999 ?-999 ? C12 2PE A 501 mILE.A 132 45.47 26.33 16.49 45.28 27.30 16.58 47.80 26.32 17.33 47.99 27.50 17.43 46.81 25.78 16.26 47.33 26.12 14.87 3 0 9.86-999 ?-999 ?-999 ? C12 2PE A 501 mTYR.A 133 48.39 25.47 18.14 48.12 24.52 18.02 50.71 26.01 18.42 50.95 25.36 17.39 49.35 25.94 19.10 49.42 25.01 20.28 3 0 9.17-999 ?-999 ?-999 ? C12 2PE A 501 mASN.A 134 51.52 26.90 18.92 51.06 27.54 19.53 53.57 25.52 18.79 53.40 24.82 19.83 52.96 26.93 18.61 53.66 27.92 19.53 2 0 7.74-999 ?-999 ?-999 ? C6 2PE A 500 mASN.A 135 54.23 25.10 17.74 54.17 25.76 16.99 54.13 22.79 16.97 54.64 21.75 16.67 54.97 23.82 17.66 55.60 23.34 18.97 2 0 -4.19-999 ?-999 ?-999 ? C6 2PE A 500s mASN.A 136 52.87 23.13 16.69 52.63 24.05 16.98 51.84 22.59 14.57 51.01 22.06 13.80 51.92 22.22 16.03 50.52 22.22 16.73 2 0 -5.04-999 ?-999 ?-999 ? C9 2PE A 501s mMETA 137 52.69 23.54 14.17 53.15 24.03 14.90 54.36 23.76 12.44 55.12 24.44 13.07 52.88 23.81 12.74 52.37 25.21 12.39 2 0 6.27-999 ?-999 ?-999 ? C8 2PE A 500 mTRP.A 138 54.80 22.95 11.47 54.10 22.42 10.99 56.53 22.53 9.77 55.74 21.84 9.15 56.23 22.91 11.19 56.93 21.97 12.18 3 0 5.32-999 ?-999 ?-999 ? C8 2PE A 500s mILE.A 139 57.70 22.95 9.27 58.20 23.58 9.86 59.02 21.27 8.12 59.87 21.19 9.00 58.20 22.54 7.97 59.05 23.63 7.27 3 0 7.91-999 ?-999 ?-999 ? O10 2PE A 500 mGLY.A 140 58.72 20.25 7.32 57.96 20.42 6.70 59.35 18.31 6.01 58.24 18.16 5.46 59.46 19.00 7.37-999.99-999.99-999.99 1 0 7.52-999 ?-999 ?-999 ? O10 2PE A 500 mASP.A 141 60.52 17.93 5.48 61.30 18.15 6.05 59.88 18.01 3.07 59.26 17.38 2.25 60.66 17.26 4.20 60.20 15.78 4.32 2 0 10.92-999 ?-999 ?-999 ? O10 2PE A 500 mGLY.A 142 59.95 19.34 3.05 60.46 19.70 3.82 57.79 20.32 2.11 57.10 20.87 1.22 59.31 20.17 1.98-999.99-999.99-999.99 1 0 12.97-999 ?-999 ?-999 ? O10 2PE A 500 mTYR^A 143 57.25 19.86 3.24 57.89 19.40 3.86 55.65 20.98 4.66 56.49 21.06 5.55 55.84 20.02 3.53 55.21 18.70 3.93 3 0 11.72-999 ?-999 ?-999 ? O10 2PE A 500 mLEU^A 144 54.53 21.68 4.63 54.08 21.72 3.74 53.09 21.32 6.51 52.08 20.94 5.95 54.02 22.33 5.81 53.26 23.60 5.46 3 0 10.62-999 ?-999 ?-999 ? C8 2PE A 500 mASN^A 145 53.41 21.01 7.75 54.20 21.51 8.09 51.92 20.79 9.64 52.44 21.70 10.28 52.71 20.07 8.56 53.70 19.13 9.22 2 0 7.95-999 ?-999 ?-999 ? C8 2PE A 501 mILE^A 146 50.68 20.39 9.82 50.38 19.63 9.24 49.08 19.96 11.56 48.61 18.97 11.02 49.82 21.00 10.76 48.79 21.94 10.10 3 0 7.69-999 ?-999 ?-999 ? O10 2PE A 501 mTYR^A 147 49.03 20.17 12.88 49.71 20.84 13.17 47.24 20.62 14.36 47.73 21.56 15.00 48.13 19.52 13.82 48.90 18.88 14.99 3 0 -5.63-999 ?-999 ?-999 ? O10 2PE A 501s mPHE^A 148 45.93 20.50 14.16 45.66 19.62 13.77 43.77 20.98 15.16 43.52 19.76 15.08 44.98 21.58 14.49 44.57 22.38 13.24 3 0 8.18-999 ?-999 ?-999 ? C12 2PE A 501 mGLU^A 149 43.02 21.82 15.86 43.37 22.76 15.92 40.66 22.27 16.04 40.85 23.41 15.70 41.79 21.38 16.46 41.86 21.42 17.99 2 0 9.86-999 ?-999 ?-999 ? C12 2PE A 501 mTHR^A 150 39.46 21.73 16.09 39.45 20.77 16.38 37.09 21.76 16.29 37.26 20.80 17.03 38.28 22.51 15.74 38.24 22.76 14.20 2 0 13.57-999 ?-999 ?-999 ? C12 2PE A 501 mLEU^A 151 35.88 22.21 15.94 35.90 23.01 15.35 34.06 20.79 15.24 34.04 21.28 14.10 34.65 21.59 16.40 33.67 22.67 16.89 3 0 16.48-999 ?-999 ?-999 ? C12 2PE A 501 mTRP^A 152 33.62 19.56 15.54 33.70 19.35 16.51 31.72 18.09 15.04 31.39 18.08 16.24 33.09 18.60 14.58 34.00 17.37 14.46 3 0 17.73-999 ?-999 ?-999 ? C12 2PE A 501 mGLY.A 153 30.94 17.61 14.08 31.35 17.63 13.17 29.29 15.76 13.75 28.28 15.20 14.07 29.59 17.11 14.36-999.99-999.99-999.99 1 0 21.11-999 ?-999 ?-999 ? C12 2PE A 501 mGLY.A 154 30.15 15.26 12.87 30.90 15.88 12.62 29.11 13.89 11.10 28.84 12.82 10.57 30.02 13.93 12.31-999.99-999.99-999.99 1 0 21.26-999 ?-999 ?-999 ? O1 2PE A 501 mLYS.A 155 28.64 15.04 10.65 29.06 15.84 11.09 28.18 15.48 8.23 27.72 14.96 7.21 27.61 15.13 9.61 26.57 16.18 10.04 2 0 24.43-999 ?-999 ?-999 ? C12 2PE A 501 mTHR.A 156 29.16 16.36 8.18 29.48 16.67 9.08 31.21 16.97 6.99 31.73 17.55 7.94 29.72 16.83 6.89 29.18 18.22 6.45 2 0 23.63-999 ?-999 ?-999 ? C12 2PE A 501 mALA.A 157 31.87 16.45 5.96 31.26 16.00 5.30 33.79 17.97 5.69 33.17 18.80 5.04 33.29 16.50 5.76 33.60 15.73 4.43 2 0 21.26-999 ?-999 ?-999 ? C12 2PE A 501 mHIS.A 158 34.87 18.27 6.39 35.24 17.52 6.93 36.52 19.69 5.24 37.20 18.73 4.98 35.47 19.60 6.36 36.12 19.92 7.70 3 0 19.37-999 ?-999 ?-999 ? C12 2PE A 501 mPHE^A 159 36.62 20.85 4.58 35.98 21.55 4.93 38.73 21.88 4.04 38.53 22.93 4.61 37.54 21.11 3.47 36.81 21.98 2.46 3 0 20.18-999 ?-999 ?-999 ? C12 2PE A 501 mILE^A 160 39.94 21.37 3.83 39.91 20.61 3.18 42.11 22.24 3.34 42.41 21.43 2.46 41.18 21.83 4.47 41.89 20.67 5.27 3 0 17.27-999 ?-999 ?-999 ? O10 2PE A 501 mASN^A 161 42.57 23.49 3.35 42.27 24.04 4.13 44.51 24.97 2.71 44.39 25.62 3.73 43.45 23.96 2.28 42.62 24.62 1.18 2 0 18.39-999 ?-999 ?-999 ? O10 2PE A 501 mLEU^A 162 45.49 25.12 1.86 45.46 24.47 1.10 46.55 26.91 0.69 46.69 26.28 -0.36 46.52 26.15 2.02 47.86 25.49 2.25 3 0 18.19-999 ?-999 ?-999 ? C8 2PE A 501 mILE^A 163 46.38 28.22 0.75 46.28 28.58 1.68 47.26 30.25 -0.37 47.70 30.67 0.71 46.35 29.06 -0.45 44.97 29.57 -0.74 3 0 21.34-999 ?-999 ?-999 ? C8 2PE A 500 mGLN.A 164 47.60 30.78 -1.54 47.26 30.27 -2.33 47.49 33.16 -2.02 47.10 33.22 -3.19 48.40 32.03 -1.61 49.50 31.90 -2.66 2 0 22.69-999 ?-999 ?-999 ? C8 2PE A 500 mPRO.A 165 47.12 34.07 -1.10 47.46 33.96 -0.16 46.87 36.03 -2.69 46.14 36.61 -3.40 46.26 35.13 -1.57 46.04 35.98 -0.31 3 0 25.25-999 ?-999 ?-999 ? C8 2PE A 500 mASP.A 166 48.19 36.16 -2.77 48.70 35.64 -2.09 50.20 36.42 -4.06 51.20 36.82 -3.46 48.83 37.01 -3.79 48.97 38.46 -3.27 2 0 26.99-999 ?-999 ?-999 ? O7 2PE A 500 mALA.A 167 50.25 35.43 -4.95 49.37 35.24 -5.39 52.49 35.57 -6.00 53.68 35.37 -5.90 51.50 34.72 -5.22 51.21 33.41 -5.98 2 0 25.99-999 ?-999 ?-999 ? O7 2PE A 500 mGLU.A 168 52.03 36.57 -6.74 51.03 36.66 -6.77 53.66 38.36 -6.45 54.85 38.56 -6.59 52.92 37.44 -7.43 52.18 38.34 -8.45 2 0 28.93-999 ?-999 ?-999 ? O7 2PE A 500 mASN.A 169 52.96 39.00 -5.53 52.01 38.70 -5.44 54.10 39.59 -3.41 54.92 40.22 -2.78 53.61 40.07 -4.74 52.68 41.28 -4.55 2 0 28.37-999 ?-999 ?-999 ? O7 2PE A 500 mASP.A 170 53.65 38.42 -3.00 53.18 37.90 -3.72 53.80 36.43 -1.67 52.97 35.80 -1.05 53.82 37.95 -1.62 52.69 38.53 -0.77 2 0 24.67-999 ?-999 ?-999 ? O7 2PE A 500 mPRO.A 171 54.73 35.82 -2.43 55.44 36.42 -2.79 54.78 33.49 -1.39 54.19 32.41 -1.31 54.65 34.37 -2.66 55.78 34.10 -3.66 3 0 23.05-999 ?-999 ?-999 ? O7 2PE A 500 mTYR.A 172 55.47 34.01 -0.38 55.77 34.96 -0.54 54.79 33.57 1.97 55.11 33.27 3.12 55.75 33.27 0.84 57.18 33.52 1.28 3 0 19.47-999 ?-999 ?-999 ? O7 2PE A 500 mTHR^A 173 53.65 34.17 1.64 53.59 34.42 0.67 51.44 33.51 2.18 50.92 33.58 1.03 52.59 34.44 2.60 52.11 35.94 2.64 2 0 19.64-999 ?-999 ?-999 ? O7 2PE A 500 mLEU^A 174 51.04 32.64 3.10 51.52 32.73 3.98 48.88 31.77 3.86 49.04 32.38 4.92 50.01 31.64 2.86 50.61 30.26 2.91 3 0 18.57-999 ?-999 ?-999 ? C8 2PE A 500 mGLU^A 175 47.71 31.21 3.50 47.69 30.84 2.57 46.12 29.69 4.55 45.88 29.01 3.55 46.58 31.15 4.40 45.40 31.95 3.88 2 0 18.90-999 ?-999 ?-999 ? C8 2PE A 500 mPHE^A 176 46.00 29.24 5.78 46.32 29.87 6.49 43.98 28.17 6.25 43.54 28.93 7.07 45.47 27.96 6.08 46.07 27.39 7.37 3 0 16.75-999 ?-999 ?-999 ? O10 2PE A 501 mARG^A 177 43.21 27.44 5.46 43.71 26.76 4.93 41.03 26.36 5.78 41.48 25.22 5.51 41.78 27.63 5.37 41.48 28.01 3.93 2 0 18.76-999 ?-999 ?-999 ? O10 2PE A 501 mHIS^A 178 39.90 26.57 6.47 39.68 27.53 6.61 37.60 25.87 6.74 37.14 26.96 7.16 39.05 25.50 6.99 39.34 25.30 8.47 3 0 18.29-999 ?-999 ?-999 ? C12 2PE A 501 mASN^A 179 36.91 24.98 6.01 37.48 24.25 5.62 34.76 23.90 6.47 34.93 22.79 6.02 35.46 25.09 5.83 35.11 25.08 4.34 2 0 21.20-999 ?-999 ?-999 ? C12 2PE A 501 mALA.A 180 33.96 24.17 7.49 34.00 25.14 7.75 31.70 23.02 7.57 30.93 22.14 8.01 33.11 23.18 8.19 32.96 23.59 9.67 2 0 21.02-999 ?-999 ?-999 ? C12 2PE A 501 mTYR.A 181 31.37 23.89 6.62 32.12 24.51 6.39 28.92 23.95 7.04 28.94 24.79 7.92 30.03 23.93 5.97 29.85 22.78 4.94 3 0 24.87-999 ?-999 ?-999 ? C12 2PE A 501 mASP.A 182 27.99 23.01 6.99 28.12 22.37 6.23 27.10 21.94 9.07 26.16 21.57 9.73 26.89 22.97 7.96 25.55 22.67 7.24 2 0 26.40-999 ?-999 ?-999 ? C12 2PE A 501 mASP.A 183 28.33 21.46 9.26 29.02 21.82 8.63 28.29 21.04 11.69 28.84 22.04 12.10 28.62 20.49 10.31 30.08 20.07 10.30 2 0 23.46-999 ?-999 ?-999 ? C12 2PE A 501 mPRO.A 184 27.40 20.36 12.44 26.91 19.60 12.01 28.56 20.77 14.58 29.48 20.05 14.22 27.23 20.80 13.81 26.25 19.79 14.41 3 0 23.86-999 ?-999 ?-999 ? C12 2PE A 501 mGLN.A 185 28.62 21.58 15.63 27.77 22.09 15.77 29.51 20.99 17.82 29.23 21.60 18.82 29.76 21.73 16.51 29.95 23.21 16.76 2 0 21.19-999 ?-999 ?-999 ? C12 2PE A 501 mTYR.A 186 29.58 19.66 17.79 29.88 19.30 16.90 30.45 18.53 19.84 30.32 18.55 21.07 29.24 18.81 18.94 28.68 17.46 18.47 3 0 20.97-999 ?-999 ?-999 ? O13 2PE A 501 mTHR^A 187 31.61 18.25 19.25 31.58 18.19 18.26 34.07 18.66 19.44 34.10 18.98 18.26 32.83 18.06 20.05 33.11 16.56 20.39 2 0 17.31-999 ?-999 ?-999 ? O13 2PE A 501 mILE^A 188 35.08 18.84 20.30 34.82 18.71 21.25 37.06 17.92 19.35 36.91 16.85 19.93 36.42 19.19 19.89 37.24 19.75 21.07 3 0 13.92-999 ?-999 ?-999 ? O13 2PE A 501 mGLY^A 189 37.74 18.05 18.18 37.65 18.95 17.77 39.79 17.50 16.95 39.85 18.67 16.54 38.52 16.96 17.58-999.99-999.99-999.99 1 0 11.77-999 ?-999 ?-999 ? O13 2PE A 501 mALA^A 190 40.80 16.65 16.85 40.63 15.75 17.24 42.15 16.47 14.79 41.50 15.49 14.42 42.06 17.01 16.23 43.25 16.56 17.08 2 0 8.55-999 ?-999 ?-999 ? C12 2PE A 501 mGLY^A 191 42.92 17.17 13.97 43.27 18.02 14.36 44.64 17.03 12.25 45.20 18.03 12.69 43.21 16.72 12.64-999.99-999.99-999.99 1 0 9.20-999 ?-999 ?-999 ? C12 2PE A 501 mARG^A 192 45.15 16.24 11.33 44.55 15.48 11.06 46.38 16.61 9.24 45.53 16.04 8.55 46.45 16.42 10.76 47.32 15.23 11.07 2 0 -8.45-999 ?-999 ?-999 ? O10 2PE A 501s mVAL^A 193 47.26 17.44 8.73 47.82 17.89 9.42 48.84 17.99 6.98 49.62 18.49 7.82 47.38 17.67 7.31 46.40 18.81 6.87 3 0 10.51-999 ?-999 ?-999 ? C8 2PE A 501 mALA^A 194 49.22 17.75 5.73 48.52 17.28 5.20 50.28 18.74 3.82 49.49 18.20 3.03 50.51 18.13 5.18 51.40 16.90 5.05 2 0 11.00-999 ?-999 ?-999 ? C8 2PE A 501 mPHE^A 195 50.92 19.90 3.57 51.45 20.23 4.35 52.22 20.61 1.58 53.24 21.01 2.15 50.85 20.59 2.28 50.34 22.03 2.47 3 0 14.21-999 ?-999 ?-999 ? C8 2PE A 501 mASN^A 196 52.24 20.14 0.34 51.35 19.85 -0.01 53.81 21.51 -0.82 53.01 22.21 -1.45 53.46 20.08 -0.43 53.23 19.17 -1.65 2 0 16.17-999 ?-999 ?-999 ? O10 2PE A 500 mLEU.A 197 55.00 21.96 -0.43 55.55 21.28 0.06 56.25 23.48 -1.98 56.81 24.54 -2.24 55.43 23.34 -0.73 56.23 23.92 0.44 3 0 16.56-999 ?-999 ?-999 ? O10 2PE A 500 mSER.A 198 56.34 22.42 -2.77 55.73 21.67 -2.54 56.90 23.41 -4.98 57.71 23.67 -5.83 57.29 22.42 -3.86 57.43 20.99 -4.41 2 0 19.12-999 ?-999 ?-999 ? O10 2PE A 500 mSER.A 199 55.67 23.93 -4.95 55.11 23.57 -4.21 55.51 26.34 -5.49 55.16 27.27 -6.21 55.16 24.91 -5.90 53.62 24.80 -6.01 2 0 21.94-999 ?-999 ?-999 ? O10 2PE A 500 mLEU.A 200 56.14 26.55 -4.34 56.28 25.74 -3.77 57.81 28.24 -4.84 58.54 27.34 -5.24 56.59 27.89 -3.97 56.96 28.01 -2.50 3 0 21.00-999 ?-999 ?-999 ? O7 2PE A 500 mPRO.A 201 58.01 29.54 -5.13 57.36 30.21 -4.76 60.48 29.42 -5.30 60.62 29.44 -4.04 59.18 29.86 -5.96 59.11 31.39 -6.16 3 0 23.49-999 ?-999 ?-999 ? O7 2PE A 500 mASP.A 202 61.43 29.00 -6.13 61.18 29.04 -7.10 63.36 29.63 -4.82 63.36 30.76 -5.24 62.71 28.52 -5.63 63.63 28.07 -6.76 2 0 23.11-999 ?-999 ?-999 ? O10 2PE A 500 mTHR.A 203 63.84 29.32 -3.63 63.71 28.36 -3.36 65.98 30.37 -3.18 66.74 31.07 -2.54 64.51 30.32 -2.81 64.41 30.02 -1.30 2 0 21.68-999 ?-999 ?-999 ? O7 2PE A 500 mLYS.A 204 66.34 29.64 -4.24 65.56 29.33 -4.78 68.09 28.32 -3.49 67.32 27.36 -3.26 67.71 29.31 -4.59 68.59 30.56 -4.66 2 0 23.91-999 ?-999 ?-999 ? O7 2PE A 500 mGLY.A 205 69.21 28.52 -2.78 69.83 29.21 -3.16 69.57 28.65 -0.31 70.31 28.31 0.63 69.44 27.76 -1.54-999.99-999.99-999.99 1 0 21.46-999 ?-999 ?-999 ? C5 2PE A 500 mGLU.A 206 68.90 29.80 -0.34 68.46 29.97 -1.22 67.52 30.41 1.60 66.54 29.88 1.06 68.79 30.72 0.80 68.70 32.18 0.31 2 0 20.23-999 ?-999 ?-999 ? C5 2PE A 500 mTHR.A 207 67.50 30.82 2.86 68.38 31.20 3.16 65.48 32.03 3.73 66.03 33.13 3.80 66.32 30.74 3.70 66.72 30.32 5.08 2 0 16.95-999 ?-999 ?-999 ? C5 2PE A 500 mVAL^A 208 64.16 31.89 3.67 63.86 30.94 3.62 62.22 32.80 4.74 62.14 31.69 5.30 63.23 33.01 3.66 62.43 33.15 2.30 3 0 17.43-999 ?-999 ?-999 ? C5 2PE A 500 mASP^A 209 61.43 33.84 5.00 61.65 34.66 4.47 59.07 33.35 5.29 58.68 33.92 4.26 60.36 33.79 5.95 60.12 35.15 6.58 2 0 16.00-999 ?-999 ?-999 ? C5 2PE A 500 mLEU^A 210 58.44 32.35 5.88 58.91 31.98 6.68 56.17 32.25 6.48 56.37 31.95 7.65 57.15 31.85 5.41 57.22 30.35 5.22 3 0 15.00-999 ?-999 ?-999 ? O7 2PE A 500 mVAL^A 211 55.16 33.00 6.09 55.18 33.19 5.10 52.87 32.67 6.62 52.42 32.63 5.46 54.13 33.50 6.96 53.91 35.02 6.76 3 0 15.80-999 ?-999 ?-999 ? O7 2PE A 500 mVAL^A 212 52.31 32.01 7.62 52.80 32.04 8.49 50.04 31.91 8.39 50.14 31.78 9.61 51.08 31.30 7.46 51.25 29.81 7.81 3 0 15.02-999 ?-999 ?-999 ? C8 2PE A 500 mASN^A 213 49.02 32.52 7.79 49.14 32.60 6.80 46.76 31.96 8.58 46.63 31.07 7.71 47.85 33.03 8.45 47.32 34.22 7.64 2 0 17.34-999 ?-999 ?-999 ? C8 2PE A 500 mTYR^A 214 46.04 31.99 9.70 46.35 32.69 10.35 43.92 31.86 10.81 44.29 32.87 11.39 44.90 31.10 9.94 45.35 29.80 10.63 3 0 17.23-999 ?-999 ?-999 ? O10 2PE A 501 mTRP^A 215 42.69 31.38 10.91 42.55 30.52 10.43 41.20 31.29 12.84 41.03 30.07 12.78 41.64 32.08 11.65 40.47 32.47 10.75 3 0 18.83-999 ?-999 ?-999 ? C12 2PE A 501 mTHR^A 216 41.07 32.02 13.95 41.24 32.99 13.82 39.49 32.17 15.75 38.99 33.09 15.11 40.73 31.46 15.23 41.88 31.61 16.25 2 0 17.78-999 ?-999 ?-999 ? C12 2PE A 501 mSER.A 217 39.02 31.71 16.90 39.55 30.95 17.28 38.13 33.68 18.07 37.20 34.44 18.27 37.85 32.26 17.56 37.46 31.37 18.72 2 0 19.84-999 ?-999 ?-999 ? C12 2PE A 501 mGLU.A 218 39.39 34.01 18.28 40.03 33.25 18.19 40.47 36.11 17.45 41.25 37.01 17.65 39.78 35.39 18.63 40.64 35.43 19.91 2 0 21.33-999 ?-999 ?-999 ? C12 2PE A 501 mGLY^A 219 40.15 35.67 16.22 39.64 34.81 16.22 41.67 35.77 14.21 42.15 34.67 14.51 40.51 36.37 14.99-999.99-999.99-999.99 1 0 22.13-999 ?-999 ?-999 ? C12 2PE A 501 mLYS^A 220 42.13 36.53 13.21 41.59 37.36 13.08 44.58 36.15 13.20 44.86 37.11 13.90 43.28 36.19 12.40 43.44 37.21 11.27 2 0 21.31-999 ?-999 ?-999 ? C8 2PE A 500 mGLN^A 221 45.36 35.06 13.06 44.92 34.32 12.55 47.65 34.50 12.51 47.21 34.04 11.47 46.72 34.96 13.59 46.87 33.94 14.72 2 0 17.97-999 ?-999 ?-999 ? C6 2PE A 500 mALA^A 222 48.94 34.53 12.82 49.08 34.77 13.78 51.10 33.42 12.59 51.37 33.56 13.78 50.03 34.27 11.90 50.69 35.57 11.45 2 0 15.86-999 ?-999 ?-999 ? C6 2PE A 500 mTYR^A 223 51.72 32.54 11.83 51.33 32.38 10.92 53.97 32.06 11.29 53.68 32.04 10.12 52.89 31.88 12.33 52.62 30.41 12.65 3 0 12.38-999 ?-999 ?-999 ? C6 2PE A 500 mLYS^A 224 55.19 32.29 11.75 55.27 32.24 12.75 57.32 31.49 10.97 57.88 31.25 12.04 56.31 32.58 10.88 56.99 33.86 11.30 2 0 12.46-999 ?-999 ?-999 ? C6 2PE A 500 mLEU^A 225 57.61 30.87 9.85 57.11 31.19 9.05 59.67 30.15 8.81 59.49 30.96 7.91 58.57 29.80 9.82 57.92 28.46 9.42 3 0 10.56-999 ?-999 ?-999 ? O7 2PE A 500 mLYS^A 226 60.80 29.49 8.97 60.81 28.90 9.77 61.72 28.56 7.00 61.40 27.44 7.36 61.92 29.62 8.04 63.24 29.39 8.79 2 0 11.75-999 ?-999 ?-999 ? C5 2PE A 500 mTYR^A 227 61.94 28.91 5.74 62.24 29.86 5.66 62.91 28.18 3.54 63.20 29.28 3.06 61.78 28.01 4.58 60.45 28.27 3.89 3 0 13.63-999 ?-999 ?-999 ? O7 2PE A 500 mASN.A 228 63.50 27.06 3.16 63.17 26.25 3.64 64.12 25.94 1.16 63.80 24.86 1.60 64.54 27.03 2.14 65.89 26.69 2.79 2 0 16.15-999 ?-999 ?-999 ? O7 2PE A 500 mSER.A 229 64.07 26.24 -0.15 64.32 27.18 -0.38 64.64 24.01 -1.15 64.27 22.93 -1.61 63.69 25.22 -1.14 63.65 25.80 -2.55 2 0 18.02-999 ?-999 ?-999 ? O10 2PE A 500 mASP.A 230 65.87 24.20 -0.71 66.09 25.15 -0.49 66.58 22.33 0.76 66.95 22.83 1.81 66.81 23.09 -0.57 68.24 23.64 -0.66 2 0 18.02-999 ?-999 ?-999 ? O10 2PE A 500 mLYS.A 231 65.96 21.15 0.71 65.69 20.91 -0.23 66.92 20.00 2.74 66.88 19.99 3.97 65.69 20.29 1.90 65.14 18.93 1.49 2 0 14.85-999 ?-999 ?-999 ? O10 2PE A 500 mTHR.A 232 68.01 19.69 2.03 67.83 19.57 1.06 69.66 20.57 3.70 70.04 20.18 4.79 69.34 19.56 2.61 70.38 19.72 1.53 2 0 16.31-999 ?-999 ?-999 ? O10 2PE A 500 mLYS.A 233 69.50 21.86 3.41 69.03 22.02 2.54 69.06 23.09 5.51 69.50 23.46 6.60 69.99 22.93 4.30 70.11 24.28 3.57 2 0 15.55-999 ?-999 ?-999 ? C2 2PE A 500 mMETA 234 67.77 22.83 5.30 67.53 22.68 4.34 67.34 21.80 7.44 67.04 21.93 8.63 66.80 22.76 6.39 65.43 22.25 5.89 2 0 12.43-999 ?-999 ?-999 ? C2 2PE A 500 mASN.A 248 61.94 41.92 -10.55 62.58 42.57 -10.96 61.38 40.63 -8.49 62.43 41.08 -7.98 61.01 40.96 -9.95 60.95 39.67 -10.81 2 0 32.64-999 ?-999 ?-999 ? O7 2PE A 500 mILE.A 249 60.54 39.82 -7.84 59.98 39.25 -8.45 61.45 38.84 -5.71 61.81 39.03 -4.55 60.44 39.78 -6.38 58.98 39.34 -5.95 3 0 29.08-999 ?-999 ?-999 ? O7 2PE A 500 mTHR.A 250 61.82 37.76 -6.42 61.39 37.72 -7.32 64.18 37.03 -6.48 65.18 36.53 -5.97 62.77 36.76 -5.94 62.29 35.36 -6.39 2 0 27.16-999 ?-999 ?-999 ? O7 2PE A 500 mASP.A 251 64.27 37.82 -7.54 63.41 38.23 -7.84 66.39 39.18 -7.54 67.60 39.27 -7.80 65.57 38.05 -8.18 65.38 38.24 -9.67 2 0 30.23-999 ?-999 ?-999 ? C5 2PE A 500 mMETA 252 65.74 39.99 -6.68 64.78 39.73 -6.53 65.90 41.37 -4.63 64.79 41.13 -4.32 66.36 41.14 -6.03 66.09 42.46 -6.78 2 0 30.45-999 ?-999 ?-999 ? C5 2PE A 500 mLYS.A 253 66.76 41.89 -3.79 67.68 42.03 -4.16 67.18 43.44 -1.95 68.12 43.99 -2.56 66.36 42.24 -2.44 66.54 40.98 -1.53 2 0 28.59-999 ?-999 ?-999 ? C5 2PE A 500