HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-OCT-08 3F3B COMPND PHAGE-LIKE ELEMENT PBSX PROTEIN XKDH; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: XKDH, BSU12620 AUTHOR A.P.KUZIN,H.NEELY,J.SEETHARAMAN,G.CLAYTON,C.K.HO,H.JANJUA, AUTHOR 2 K.CUNNINGHAM,L.-C.MA,R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON, AUTHOR 3 B.ROST,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 6 8 HET PO4 A 127 5 HET PO4 A 128 5 SITE 1 AC1 4 HIS A 9 ARG A 10 TRP A 90 GLU A 91 SITE 1 AC2 4 HIS A 93 LYS A 94 ARG A 114 GLU A 116 mARG.A 4 22.03 5.10 144.87 21.94 4.16 144.54 20.96 7.33 144.94 20.25 6.97 144.01 22.17 6.50 145.36 23.45 7.13 144.80 2 0 17.03-999 ?-999 ?-999 ? O4 PO4 A 127 mGLN.A 5 20.74 8.44 145.64 21.40 8.60 146.37 19.80 10.00 143.98 20.90 10.42 143.63 19.62 9.34 145.35 19.54 10.42 146.44 2 0 13.88-999 ?-999 ?-999 ? O4 PO4 A 127 mMETA 6 18.71 10.09 143.21 17.88 9.72 143.62 17.73 11.79 141.66 16.68 11.53 141.09 18.78 10.70 141.89 18.63 9.62 140.81 2 0 11.34-999 ?-999 ?-999 ? O4 PO4 A 127 mLEU.A 7 18.03 13.00 142.11 18.92 13.09 142.55 17.02 14.53 140.46 18.04 14.61 139.77 17.09 14.10 141.93 17.49 15.30 142.79 3 0 7.94-999 ?-999 ?-999 ? O4 PO4 A 127 mILE.A 8 15.80 14.81 139.99 15.08 14.70 140.67 15.65 16.75 138.47 15.03 17.50 139.21 15.56 15.23 138.62 14.14 14.78 138.15 3 0 6.63-999 ?-999 ?-999 ? O4 PO4 A 127 mHIS^A 9 16.45 17.20 137.51 16.93 16.49 136.99 15.92 18.95 135.90 15.55 18.05 135.15 16.58 18.63 137.24 18.06 19.04 137.21 3 0 -3.53-999 ?-999 ?-999 ? O3 PO4 A 127s mARG^A 10 15.75 20.23 135.62 16.08 20.86 136.32 16.02 21.66 133.68 16.47 22.61 134.31 15.13 20.65 134.36 13.75 21.27 134.62 2 0 -3.55-999 ?-999 ?-999 ? O3 PO4 A 127s mCYH^A 11 16.26 21.47 132.39 15.83 20.65 132.00 16.54 22.64 130.24 15.69 21.90 129.74 17.09 22.39 131.64 18.51 21.83 131.51 2 0 6.22-999 ?-999 ?-999 ? O3 PO4 A 127 mASP^A 12 17.00 23.72 129.63 17.63 24.27 130.18 17.85 23.73 127.45 18.98 23.95 127.91 16.62 24.05 128.27 16.28 25.53 128.13 2 0 9.66-999 ?-999 ?-999 ? O3 PO4 A 127 mILE^A 13 17.65 23.21 126.25 16.69 23.09 126.00 18.75 23.64 124.10 17.70 23.87 123.50 18.76 22.84 125.40 18.70 21.33 125.09 3 0 12.70-999 ?-999 ?-999 ? O3 PO4 A 127 mTYR^A 14 19.93 24.07 123.67 20.69 23.81 124.27 21.15 24.13 121.58 22.25 23.82 122.06 20.11 24.84 122.44 20.66 26.25 122.74 3 0 13.86-999 ?-999 ?-999 ? O2 PO4 A 128 mHIS.A 15 20.81 23.90 120.32 19.90 24.21 120.06 22.52 24.22 118.57 22.00 25.26 118.18 21.73 23.23 119.42 20.97 22.30 118.49 3 0 16.12-999 ?-999 ?-999 ? O1 PO4 A 128 mGLU.A 16 23.78 23.90 118.31 24.10 23.05 118.73 23.93 24.68 116.09 23.44 23.63 115.69 24.60 24.75 117.47 26.03 24.21 117.39 2 0 16.15-999 ?-999 ?-999 ? O1 PO4 A 128 mALA^A 17 23.90 25.80 115.38 24.32 26.60 115.82 24.08 26.65 113.08 24.73 27.62 113.46 23.28 25.81 114.07 21.84 26.34 114.17 2 0 19.18-999 ?-999 ?-999 ? O1 PO4 A 128 mALA^A 18 24.04 26.25 111.81 23.50 25.43 111.65 23.90 28.22 110.46 22.70 28.10 110.20 24.75 26.99 110.77 24.91 26.13 109.53 2 0 21.71-999 ?-999 ?-999 ? O1 PO4 A 128 mGLN^A 19 24.53 29.39 110.51 25.50 29.34 110.74 23.86 31.00 108.76 24.77 30.59 108.03 23.83 30.65 110.24 24.46 31.79 111.04 2 0 21.97-999 ?-999 ?-999 ? O1 PO4 A 128 mALA.A 20 22.85 31.74 108.32 22.19 31.99 109.03 24.03 32.82 106.49 24.56 33.70 107.18 22.74 32.16 106.93 21.58 33.12 106.76 2 0 25.43-999 ?-999 ?-999 ? O1 PO4 A 128 mPRO.A 21 24.57 32.42 105.32 24.06 31.70 104.85 25.79 34.52 104.84 24.84 35.15 104.37 25.82 33.00 104.81 25.90 32.44 103.40 3 0 27.10-999 ?-999 ?-999 ? O1 PO4 A 128 mSER.A 22 26.83 35.12 105.40 27.52 34.49 105.77 28.38 36.98 105.30 29.19 36.85 106.21 26.93 36.56 105.48 26.42 37.08 106.82 2 0 26.82-999 ?-999 ?-999 ? O1 PO4 A 128 mALA.A 23 28.69 37.49 104.11 27.93 37.52 103.47 30.61 38.81 104.91 29.99 39.79 105.33 30.03 37.94 103.79 30.00 38.72 102.49 2 0 28.79-999 ?-999 ?-999 ? O1 PO4 A 128 mGLY.A 24 31.79 38.44 105.40 32.18 37.62 104.99 33.71 39.84 105.97 34.30 39.35 105.00 32.42 39.20 106.46-999.99-999.99-999.99 1 0 26.83-999 ?-999 ?-999 ? O1 PO4 A 128 mARG.A 25 34.14 40.91 106.62 33.55 41.19 107.38 35.41 41.90 104.75 35.74 41.03 103.95 35.37 41.62 106.25 36.60 40.79 106.63 2 0 28.42-999 ?-999 ?-999 ? O1 PO4 A 128 mPHE.A 26 35.07 43.13 104.37 34.84 43.75 105.12 34.01 42.66 102.25 33.96 42.60 101.02 35.06 43.49 102.97 36.45 43.26 102.36 3 0 32.00-999 ?-999 ?-999 ? O1 PO4 A 128 mGLY.A 27 33.16 42.01 103.04 33.31 42.13 104.02 32.56 40.09 101.56 31.88 39.79 100.57 32.10 41.20 102.48-999.99-999.99-999.99 1 0 31.14-999 ?-999 ?-999 ? O1 PO4 A 128 mILE.A 28 33.70 39.47 101.85 34.18 39.83 102.65 33.06 37.32 101.08 32.46 37.09 102.13 34.17 38.36 101.03 35.49 37.74 101.59 3 0 32.08-999 ?-999 ?-999 ? O1 PO4 A 128 mPRO.A 29 32.75 36.68 99.94 33.29 36.95 99.14 31.92 34.60 100.98 33.04 34.12 101.17 31.69 35.67 99.92 31.78 35.12 98.50 3 0 32.32-999 ?-999 ?-999 ? O1 PO4 A 128 mALA.A 30 30.84 34.22 101.67 30.00 34.69 101.41 31.24 31.82 102.15 30.85 31.49 101.03 30.91 33.21 102.72 29.59 33.16 103.48 2 0 29.23-999 ?-999 ?-999 ? O1 PO4 A 128 mASP.A 31 31.97 31.03 102.94 32.22 31.45 103.81 31.27 28.73 103.04 30.84 28.81 104.20 32.35 29.68 102.55 33.70 29.31 103.19 2 0 29.56-999 ?-999 ?-999 ? O1 PO4 A 128 mARG.A 32 30.82 27.82 102.18 31.25 27.86 101.27 30.35 25.79 103.49 29.65 25.25 104.34 29.79 26.87 102.56 29.18 26.20 101.32 2 0 29.59-999 ?-999 ?-999 ? O1 PO4 A 128 mLEU.A 33 31.64 25.48 103.31 32.09 26.00 102.58 32.80 25.08 105.43 33.50 24.44 106.21 32.31 24.47 104.12 33.48 23.88 103.33 3 0 28.79-999 ?-999 ?-999 ? O1 PO4 A 128 mGLN.A 34 32.43 26.33 105.67 31.87 26.75 104.94 31.77 28.07 107.26 32.04 29.27 107.24 32.81 27.02 106.89 34.18 27.68 106.72 2 0 25.67-999 ?-999 ?-999 ? O1 PO4 A 128 mPRO.A 35 30.55 27.63 107.61 30.46 26.63 107.58 29.70 29.16 109.35 30.66 28.81 110.04 29.45 28.52 107.99 28.24 27.58 108.05 3 0 23.97-999 ?-999 ?-999 ? O1 PO4 A 128 mVAL^A 36 28.85 30.11 109.71 28.15 30.31 109.03 28.06 29.95 111.92 26.85 29.86 111.69 28.95 30.77 111.00 28.43 32.22 110.94 3 0 20.78-999 ?-999 ?-999 ? O1 PO4 A 128 mILE^A 37 28.66 29.36 112.94 29.64 29.54 113.00 27.59 29.26 115.17 28.46 29.89 115.78 27.94 28.51 113.89 28.79 27.27 114.29 3 0 18.09-999 ?-999 ?-999 ? O1 PO4 A 128 mSER^A 38 26.32 29.19 115.58 25.73 28.65 114.98 24.56 29.25 117.29 23.97 28.41 116.61 25.86 29.86 116.79 25.66 31.35 116.54 2 0 15.22-999 ?-999 ?-999 ? O1 PO4 A 128 mTYR.A 39 24.11 29.68 118.46 24.69 30.37 118.90 21.70 30.11 118.74 21.89 31.30 118.54 22.87 29.17 119.04 22.98 29.03 120.56 3 0 13.96-999 ?-999 ?-999 ? O1 PO4 A 128 mPRO.A 40 20.48 29.57 118.70 20.45 28.58 118.87 18.87 31.16 119.68 19.35 30.89 120.78 19.28 30.38 118.43 18.26 29.33 118.03 3 0 16.05-999 ?-999 ?-999 ? O1 PO4 A 128 mASP.A 41 17.97 32.13 119.51 17.66 32.24 118.56 16.69 32.15 121.62 16.84 32.31 122.82 17.49 32.96 120.62 16.59 34.10 120.11 2 0 15.46-999 ?-999 ?-999 ? O2 PO4 A 128 mTHR.A 42 15.83 31.28 121.10 15.81 31.25 120.10 15.44 29.00 122.00 16.07 28.48 121.07 15.00 30.46 121.95 13.52 30.53 121.52 2 0 15.93-999 ?-999 ?-999 ? O2 PO4 A 128 mPRO.A 43 15.10 28.31 123.09 14.59 28.85 123.77 14.86 25.99 122.22 13.72 26.18 121.79 15.45 26.91 123.29 14.88 26.60 124.67 3 0 15.18-999 ?-999 ?-999 ? O3 PO4 A 127 mASP.A 44 15.64 25.00 121.79 16.56 24.98 122.20 14.30 23.03 121.57 13.27 22.58 121.08 15.16 24.04 120.81 16.33 23.35 120.12 2 0 16.96-999 ?-999 ?-999 ? O3 PO4 A 127 mGLU^A 45 14.73 22.70 122.77 15.59 23.14 123.03 13.79 22.51 124.95 14.62 23.31 125.36 14.01 21.77 123.63 14.83 20.49 123.85 2 0 14.08-999 ?-999 ?-999 ? O3 PO4 A 127 mGLN^A 46 12.66 22.26 125.60 12.08 21.56 125.19 11.99 22.11 128.02 11.36 21.06 127.87 12.35 22.99 126.82 11.20 23.95 126.52 2 0 11.30-999 ?-999 ?-999 ? O3 PO4 A 127 mASP^A 47 12.39 22.57 129.20 12.90 23.43 129.15 12.34 20.36 130.33 11.49 19.55 130.69 12.09 21.87 130.44 10.63 22.17 130.82 2 0 7.96-999 ?-999 ?-999 ? O3 PO4 A 127 mVAL^A 48 13.52 20.00 129.83 14.11 20.76 129.59 14.35 18.00 130.99 15.15 18.61 131.70 13.88 18.60 129.66 15.01 18.44 128.62 3 0 8.80-999 ?-999 ?-999 ? O3 PO4 A 127 mPRO^A 49 13.87 16.78 131.32 13.24 16.39 130.66 15.61 15.42 132.47 15.95 14.80 131.45 14.25 16.09 132.56 13.12 15.09 132.73 3 0 7.86-999 ?-999 ?-999 ? O3 PO4 A 127 mCYH^A 50 16.37 15.52 133.55 15.96 16.04 134.30 18.13 14.81 135.08 17.46 15.32 135.99 17.70 14.92 133.62 18.69 15.80 132.87 2 0 8.40-999 ?-999 ?-999 ? O3 PO4 A 127 mTYR^A 51 19.25 14.14 135.31 19.67 13.75 134.50 21.31 13.93 136.51 21.81 13.46 135.49 19.80 14.02 136.66 19.20 12.80 137.38 3 0 8.53-999 ?-999 ?-999 ? O4 PO4 A 127 mPHE^A 52 22.03 14.39 137.52 21.51 14.72 138.31 24.25 13.48 138.38 23.76 13.10 139.44 23.49 14.39 137.43 24.04 15.81 137.65 3 0 9.85-999 ?-999 ?-999 ? O4 PO4 A 127 mTHR^A 53 25.47 13.14 137.98 25.69 13.47 137.06 27.77 12.97 138.50 27.87 13.94 137.73 26.40 12.36 138.79 26.42 10.86 138.44 2 0 13.15-999 ?-999 ?-999 ? O4 PO4 A 127 mGLU^A 54 28.82 12.42 139.12 28.58 11.64 139.69 30.20 14.46 139.01 30.92 15.11 138.24 30.18 12.94 138.95 30.78 12.49 137.61 2 0 15.71-999 ?-999 ?-999 ? O4 PO4 A 127 mLYS^A 55 29.42 15.05 139.91 28.89 14.43 140.48 30.69 17.06 140.56 31.31 16.48 141.46 29.38 16.50 140.01 28.21 16.93 140.88 2 0 13.32-999 ?-999 ?-999 ? O4 PO4 A 127 mTHR^A 56 31.11 18.18 139.99 30.49 18.52 139.28 32.04 20.30 140.64 31.27 20.93 139.91 32.35 18.84 140.36 33.39 18.73 139.21 2 0 13.46-999 ?-999 ?-999 ? O3 PO4 A 128 mGLN^A 57 32.64 20.85 141.69 33.23 20.22 142.20 33.75 22.96 141.91 34.79 22.32 141.78 32.43 22.24 142.04 31.92 22.35 143.48 2 0 12.13-999 ?-999 ?-999 ? O3 PO4 A 128 mGLN^A 58 33.72 24.29 141.93 32.81 24.69 142.02 34.75 26.44 142.46 33.64 26.98 142.45 34.95 25.07 141.83 35.38 25.21 140.36 2 0 11.77-999 ?-999 ?-999 ? O3 PO4 A 128 mLEU^A 59 35.81 27.00 143.02 36.65 26.45 142.97 36.01 29.32 142.55 37.06 29.27 141.93 35.72 28.31 143.64 36.75 28.43 144.77 3 0 12.51-999 ?-999 ?-999 ? O4 PO4 A 128 mILE^A 60 35.07 30.23 142.31 34.26 30.17 142.89 35.46 32.63 141.81 35.64 33.58 141.04 35.25 31.23 141.27 34.05 31.24 140.29 3 0 9.93-999 ?-999 ?-999 ? O4 PO4 A 128 mGLN^A 61 35.44 32.78 143.13 35.27 31.93 143.64 36.01 33.92 145.22 35.67 32.92 145.85 35.64 34.08 143.75 34.36 34.92 143.64 2 0 12.26-999 ?-999 ?-999 ? O4 PO4 A 128 mGLU.A 62 36.72 34.91 145.76 36.94 35.65 145.12 36.81 36.24 147.82 36.65 37.25 147.15 37.13 34.90 147.16 38.63 34.60 147.29 2 0 16.00-999 ?-999 ?-999 ? O4 PO4 A 128 mGLU.A 63 36.72 36.22 149.15 36.86 35.31 149.55 35.36 38.28 149.28 35.64 39.37 148.80 36.44 37.42 149.93 37.72 38.24 150.10 2 0 18.60-999 ?-999 ?-999 ? O4 PO4 A 128 mPRO.A 64 34.11 37.80 149.26 33.47 38.43 148.82 33.85 35.36 148.84 34.09 35.56 147.65 33.66 36.51 149.81 32.19 36.78 150.10 3 0 17.20-999 ?-999 ?-999 ? O4 PO4 A 128 mASP.A 65 33.74 34.14 149.35 33.54 34.13 150.33 32.69 32.67 147.67 31.57 33.05 148.00 33.90 32.94 148.55 34.13 31.73 149.44 2 0 15.48-999 ?-999 ?-999 ? O4 PO4 A 128 mGLN^A 66 32.92 32.00 146.55 33.88 31.76 146.41 32.15 30.31 144.99 33.21 30.13 144.37 31.85 31.65 145.63 31.71 32.71 144.54 2 0 12.01-999 ?-999 ?-999 ? O4 PO4 A 128 mTHR^A 67 31.23 29.38 145.13 30.42 29.65 145.65 30.27 27.69 143.66 29.11 27.84 144.04 31.43 28.07 144.55 31.61 27.01 145.65 2 0 11.48-999 ?-999 ?-999 ? O4 PO4 A 128 mVAL^A 68 30.60 27.22 142.46 31.59 27.17 142.30 29.95 25.41 140.97 31.02 24.88 141.27 29.60 26.81 141.49 29.58 27.76 140.28 3 0 8.71-999 ?-999 ?-999 ? O3 PO4 A 128 mTYR^A 69 29.04 24.82 140.21 28.19 25.34 140.08 30.15 23.74 138.40 29.84 24.59 137.57 29.29 23.51 139.63 27.98 22.82 139.25 3 0 8.78-999 ?-999 ?-999 ? O3 PO4 A 128 mHIS^A 70 31.25 23.01 138.30 31.40 22.36 139.05 31.69 22.23 136.04 31.72 22.59 134.86 32.14 23.16 137.16 33.58 22.84 137.57 3 0 8.43-999 ?-999 ?-999 ? O3 PO4 A 128 mSER^A 71 31.27 21.03 136.41 31.29 20.86 137.39 30.11 18.90 136.09 30.15 18.74 137.31 30.82 20.07 135.42 32.02 19.54 134.64 2 0 10.04-999 ?-999 ?-999 ? O3 PO4 A 128 mPHE^A 72 29.44 18.10 135.27 29.47 18.37 134.31 28.34 16.07 134.59 28.23 16.53 133.46 28.74 16.93 135.76 27.48 17.31 136.56 3 0 12.83-999 ?-999 ?-999 ? O3 PO4 A 128 mLEU^A 73 28.15 14.79 134.87 28.31 14.54 135.83 26.21 13.95 133.85 25.56 13.60 134.84 27.73 13.87 133.85 28.19 12.46 134.22 3 0 14.29-999 ?-999 ?-999 ? O4 PO4 A 127 mVAL^A 74 25.65 14.43 132.75 26.28 14.69 132.02 23.57 13.28 132.08 24.10 12.70 131.14 24.20 14.55 132.64 23.78 15.71 131.72 3 0 12.10-999 ?-999 ?-999 ? O4 PO4 A 127 mHIS^A 75 22.45 12.86 132.66 22.16 13.43 133.43 20.39 12.19 131.65 19.63 12.83 132.37 21.72 11.68 132.20 21.47 10.73 133.36 3 0 13.12-999 ?-999 ?-999 ? O4 PO4 A 127 mPHE^A 76 20.14 11.90 130.38 20.85 11.35 129.95 18.10 11.16 129.20 18.63 10.06 128.98 18.93 12.34 129.68 19.29 13.12 128.42 3 0 12.96-999 ?-999 ?-999 ? O3 PO4 A 127 mPRO^A 77 16.80 11.39 128.98 16.49 12.32 129.17 16.40 10.03 127.08 16.89 10.94 126.40 15.92 10.32 128.49 14.54 10.97 128.49 3 0 14.81-999 ?-999 ?-999 ? O3 PO4 A 127 mLEU.A 78 16.26 8.80 126.64 15.83 8.17 127.29 15.93 9.17 124.21 16.47 9.44 123.13 16.70 8.41 125.30 16.52 6.90 125.12 3 0 18.37-999 ?-999 ?-999 ? O3 PO4 A 127 mSER.A 79 14.68 9.51 124.48 14.37 9.24 125.39 14.34 11.66 123.28 13.94 12.31 122.32 13.85 10.23 123.53 12.40 10.28 124.02 2 0 18.42-999 ?-999 ?-999 ? O3 PO4 A 127 mALA.A 80 15.20 12.15 124.16 15.45 11.52 124.90 16.77 13.64 122.89 17.54 12.72 122.64 15.74 13.50 124.03 16.35 13.94 125.35 2 0 16.03-999 ?-999 ?-999 ? O3 PO4 A 127 mASP.A 81 16.77 14.79 122.23 16.07 15.43 122.55 18.94 15.73 121.75 18.96 16.93 122.03 17.69 15.09 121.13 17.05 16.08 120.15 2 0 18.02-999 ?-999 ?-999 ? O3 PO4 A 127 mILE.A 82 19.97 14.92 121.97 19.82 13.98 121.68 22.33 15.45 121.55 22.58 14.47 120.85 21.21 15.40 122.58 21.65 14.47 123.73 3 0 17.40-999 ?-999 ?-999 ? O3 PO4 A 127 mARG.A 83 23.01 16.59 121.48 22.69 17.29 122.12 25.28 17.43 121.25 25.08 18.25 122.14 24.11 16.78 120.54 23.67 17.69 119.38 2 0 18.50-999 ?-999 ?-999 ? O3 PO4 A 128 mVAL.A 84 26.50 17.08 120.88 26.56 16.40 120.15 27.70 19.16 121.12 27.27 19.53 120.02 27.64 17.69 121.54 28.96 16.95 121.21 3 0 16.71-999 ?-999 ?-999 ? O3 PO4 A 128 mASN.A 85 28.22 19.99 122.02 28.52 19.53 122.86 26.96 22.05 122.05 26.75 23.23 121.76 28.33 21.42 121.82 28.85 21.74 120.42 2 0 14.06-999 ?-999 ?-999 ? O1 PO4 A 128 mASP.A 86 26.03 21.25 122.56 26.32 20.30 122.70 24.91 22.68 124.06 25.83 22.48 124.86 24.71 21.75 122.89 23.79 20.64 123.39 2 0 13.46-999 ?-999 ?-999 ? O3 PO4 A 128 mLYS^A 87 24.07 23.70 124.18 23.40 23.78 123.44 22.91 24.27 126.17 21.79 24.29 125.66 24.14 24.59 125.32 24.08 26.07 124.91 2 0 10.17-999 ?-999 ?-999 ? O1 PO4 A 128 mILE^A 88 23.12 23.94 127.43 24.07 23.91 127.73 21.93 24.70 129.38 22.97 25.13 129.90 21.98 23.66 128.29 22.04 22.24 128.92 3 0 9.86-999 ?-999 ?-999 ? O2 PO4 A 128 mILE^A 89 20.72 25.13 129.72 19.98 24.71 129.20 19.83 25.45 131.94 18.71 24.95 131.82 20.51 26.13 130.76 19.59 27.26 130.27 3 0 7.95-999 ?-999 ?-999 ? O2 PO4 A 128 mTRP^A 90 20.53 25.41 133.07 21.44 25.82 133.01 20.14 25.83 135.39 21.25 26.26 135.71 19.99 24.81 134.29 20.75 23.54 134.65 3 0 -6.29-999 ?-999 ?-999 ? O3 PO4 A 127s mGLU.A 91 19.01 26.24 135.97 18.18 25.80 135.60 19.75 28.50 136.69 20.57 28.99 137.46 18.99 27.23 137.04 19.54 26.62 138.33 2 0 -5.05-999 ?-999 ?-999 ? O1 PO4 A 127s mASN.A 92 19.47 29.02 135.50 18.80 28.50 134.98 21.57 30.19 134.66 22.18 31.23 134.44 20.09 30.25 135.02 19.87 31.38 136.02 2 0 6.47-999 ?-999 ?-999 ? O2 PO4 A 128 mHIS^A 93 22.15 29.00 134.62 21.58 28.22 134.86 23.72 28.17 132.95 22.95 27.25 132.65 23.55 28.93 134.25 24.40 28.30 135.35 3 0 -3.58-999 ?-999 ?-999 ? O2 PO4 A 128s mLYS^A 94 24.73 28.56 132.18 25.26 29.32 132.57 26.05 26.79 131.02 27.02 26.87 131.77 25.04 27.94 130.90 25.59 29.01 129.95 2 0 -4.05-999 ?-999 ?-999 ? O2 PO4 A 128s mTYR^A 95 25.80 25.73 130.27 24.96 25.80 129.72 26.78 24.09 128.82 25.83 24.22 128.04 26.67 24.56 130.26 26.10 23.44 131.12 3 0 6.01-999 ?-999 ?-999 ? O3 PO4 A 128 mILE^A 96 27.94 23.56 128.46 28.64 23.55 129.17 28.44 21.57 127.22 29.21 21.16 128.08 28.14 23.05 127.11 29.32 23.73 126.40 3 0 8.98-999 ?-999 ?-999 ? O3 PO4 A 128 mLEU^A 97 27.83 20.76 126.36 27.19 21.22 125.73 29.44 19.14 125.65 29.57 19.45 124.47 28.09 19.32 126.36 26.97 18.58 125.64 3 0 12.35-999 ?-999 ?-999 ? O3 PO4 A 128 mLYS.A 98 30.44 18.65 126.37 30.20 18.39 127.31 32.15 17.14 125.26 32.02 16.88 124.07 31.77 18.50 125.80 32.83 18.94 126.82 2 0 13.83-999 ?-999 ?-999 ? O3 PO4 A 128 mLEU.A 99 32.65 16.28 126.14 32.71 16.62 127.08 31.91 14.26 124.99 30.76 14.72 125.05 33.05 14.95 125.73 33.48 14.12 126.94 3 0 17.16-999 ?-999 ?-999 ? O3 PO4 A 128 mPRO.A 100 32.21 13.17 124.26 33.18 12.92 124.29 30.11 11.90 124.41 30.33 11.72 125.61 31.21 12.41 123.50 32.03 11.27 122.91 3 0 19.96-999 ?-999 ?-999 ? O3 PO4 A 128 mLYS.A 101 28.93 11.68 123.84 28.89 11.90 122.86 27.75 9.66 124.36 28.45 9.14 123.50 27.81 11.16 124.61 26.49 11.81 124.16 2 0 20.32-999 ?-999 ?-999 ? O3 PO4 A 128 mARG^A 102 26.92 8.97 125.13 26.41 9.51 125.80 25.55 7.00 125.67 24.96 7.69 126.50 26.78 7.53 124.96 28.03 6.80 125.46 2 0 22.29-999 ?-999 ?-999 ? O3 PO4 A 127 mILE^A 103 25.17 5.78 125.33 25.75 5.34 124.64 24.36 4.13 127.00 25.19 3.23 126.80 24.00 5.14 125.91 23.19 4.42 124.83 3 0 22.21-999 ?-999 ?-999 ? O3 PO4 A 127 mARG^A 104 23.74 4.29 128.16 23.13 5.08 128.17 22.66 3.50 130.12 22.17 4.59 130.42 23.93 3.40 129.29 25.14 3.83 130.13 2 0 21.94-999 ?-999 ?-999 ? O4 PO4 A 127 mHIS.A 105 22.10 2.34 130.47 22.59 1.53 130.14 19.72 2.98 130.56 18.92 3.65 131.21 20.87 2.28 131.26 21.09 2.92 132.63 3 0 21.33-999 ?-999 ?-999 ? O4 PO4 A 127 mHIS.A 106 19.66 2.84 129.24 20.40 2.29 128.85 18.56 4.96 128.51 17.52 5.58 128.28 18.59 3.43 128.44 17.24 2.86 128.90 3 0 20.92-999 ?-999 ?-999 ? O3 PO4 A 127 mHIS^A 107 19.71 5.56 128.80 20.48 4.95 128.95 20.95 7.56 128.08 21.90 6.83 127.78 19.79 7.02 128.90 20.02 7.43 130.35 3 0 17.84-999 ?-999 ?-999 ? O3 PO4 A 127 mTRP^A 108 20.86 8.84 127.70 20.01 9.30 127.92 22.84 9.97 128.13 22.34 10.61 129.05 21.98 9.45 127.00 21.56 10.65 126.13 3 0 17.67-999 ?-999 ?-999 ? O3 PO4 A 127 mGLU^A 109 24.13 9.66 128.11 24.40 9.08 127.34 26.02 11.06 128.46 26.57 10.71 127.42 25.02 10.15 129.14 25.76 9.00 129.83 2 0 17.32-999 ?-999 ?-999 ? O4 PO4 A 127 mVAL^A 110 26.26 12.23 129.03 25.76 12.39 129.88 27.64 14.16 129.46 26.86 14.55 130.33 27.18 13.16 128.43 26.50 13.91 127.26 3 0 17.10-999 ?-999 ?-999 ? O3 PO4 A 128 mVAL^A 111 28.90 14.58 129.37 29.41 14.18 128.61 29.11 16.98 129.92 29.22 17.37 128.75 29.46 15.55 130.31 31.01 15.41 130.37 3 0 14.36-999 ?-999 ?-999 ? O3 PO4 A 128 mALA^A 112 28.68 17.75 130.91 28.60 17.29 131.79 29.43 19.97 131.42 29.86 19.58 132.51 28.35 19.16 130.69 26.97 19.46 131.27 2 0 10.69-999 ?-999 ?-999 ? O3 PO4 A 128 mVAL^A 113 29.88 21.07 130.83 29.46 21.28 129.95 30.52 23.36 131.51 30.01 23.91 130.54 30.91 21.88 131.47 32.29 21.72 130.74 3 0 8.33-999 ?-999 ?-999 ? O3 PO4 A 128 mARG^A 114 30.76 23.98 132.67 31.17 23.38 133.36 30.91 26.22 131.70 32.08 26.27 131.35 30.48 25.39 132.90 31.21 25.85 134.17 2 0 -4.76-999 ?-999 ?-999 ? O3 PO4 A 128s mASP.A 115 29.94 26.88 131.07 29.03 26.77 131.49 31.37 28.64 130.01 32.33 28.55 129.23 30.19 27.68 129.89 28.94 28.49 129.52 2 0 4.41-999 ?-999 ?-999 ? O3 PO4 A 128 mGLU~A 116 31.32 29.55 130.98 30.51 29.49 131.56 33.76 30.03 131.60 34.63 30.84 131.94 32.40 30.53 131.14 31.94 31.67 132.05 2 0 -4.35-999 ?-999 ?-999 ? O1 PO4 A 128s mSER~A 117 33.96 28.72 131.63 33.18 28.16 131.35 35.94 27.63 130.78 37.04 27.09 130.84 35.25 28.17 132.03 35.09 27.05 133.06 2 0 7.36-999 ?-999 ?-999 ? O3 PO4 A 128 mLEU~A 118 35.26 27.78 129.64 34.37 28.22 129.75 36.74 28.36 127.78 36.94 29.41 128.44 35.78 27.33 128.35 34.63 27.10 127.36 3 0 9.26-999 ?-999 ?-999 ? O1 PO4 A 128