HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-OCT-09 3KDR COMPND HK97 FAMILY PHAGE PORTAL PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM DIPHTHERIAE; SOURCE 3 ORGANISM_TAXID: 1717; SOURCE 4 STRAIN: NCTC13129; SOURCE 5 GENE: DIP1825; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR B.NOCEK,A.J.STEIN,R.MULLIGAN,E.DUGGAN,J.ABDULLAH,A.JOACHIMIAK,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 96 8 HET MSE A 103 8 HET MSE A 156 8 HET MSE A 244 8 HET MSE A 265 8 HET MSE A 290 8 HET MSE A 302 8 HET MSE A 314 8 HET MSE B 96 8 HET MSE B 103 8 HET MSE B 156 8 HET MSE B 244 8 HET MSE B 265 8 HET MSE B 290 8 HET MSE B 302 8 HET MSE B 314 8 HET MSE C 96 8 HET MSE C 103 8 HET MSE C 156 8 HET MSE C 244 8 HET MSE C 265 8 HET MSE C 290 8 HET MSE C 302 8 HET MSE C 314 8 HET PO4 A 1 5 HET PO4 C 2 5 HET SO4 C 3 5 HET SO4 B 4 5 HET GOL A 350 6 HET GOL B 2 6 SITE 1 AC1 5 ARG A 50 ASP A 108 PO4 C 2 HIS C 165 SITE 1 AC2 2 PO4 A 1 HIS C 165 SITE 1 AC3 2 GLN C 97 HIS C 133 SITE 1 AC4 5 GLN B 97 HIS B 101 ALA B 105 HIS B 133 SITE 1 AC5 2 HIS A 240 GLU A 241 SITE 1 AC6 2 HIS B 240 GLU B 241 mALA.A 46 36.96 16.74 103.36 37.41 16.35 104.17 37.08 16.86 100.94 38.30 16.56 101.07 36.29 17.33 102.16 36.24 18.87 102.19 2 0 18.05-999 ?-999 ?-999 ? O4 PO4 A 1 mVAL.A 47 36.39 16.77 99.79 35.42 17.03 99.84 37.50 17.56 97.89 36.70 18.36 97.43 37.01 16.32 98.56 36.03 15.63 97.61 3 0 14.50-999 ?-999 ?-999 ? O4 PO4 A 1 mTHR.A 48 38.82 17.73 97.84 39.34 16.97 98.21 40.44 18.65 96.20 40.93 19.58 95.57 39.43 18.93 97.31 40.14 19.71 98.43 2 0 13.79-999 ?-999 ?-999 ? O4 PO4 A 1 mTHR~A 49 40.73 17.38 95.95 40.25 16.71 96.51 41.06 16.14 93.93 40.07 15.52 94.21 41.70 17.04 94.93 42.92 16.34 95.52 2 0 10.16-999 ?-999 ?-999 ? O4 PO4 A 1 mARG~A 50 41.65 16.06 92.76 42.45 16.65 92.67 41.24 13.73 92.16 40.34 12.94 91.93 41.16 15.18 91.72 42.01 15.34 90.49 2 0 -7.07-999 ?-999 ?-999 ? O4 PO4 A 1s mALA~A 51 42.33 13.37 92.79 43.01 14.09 92.94 41.26 11.58 94.02 40.69 10.51 93.78 42.48 11.99 93.22 43.69 11.80 94.01 2 0 6.13-999 ?-999 ?-999 ? O4 PO4 A 1 mGLU~A 52 40.85 12.44 94.93 41.34 13.31 94.97 38.49 12.07 94.99 37.63 11.25 95.24 39.78 12.08 95.80 39.67 13.07 96.94 2 0 9.61-999 ?-999 ?-999 ? O4 PO4 A 1 mALA~A 53 38.35 12.98 94.04 39.14 13.57 93.91 36.83 11.82 92.49 35.68 11.37 92.32 37.11 13.09 93.28 37.17 14.26 92.32 2 0 9.76-999 ?-999 ?-999 ? O4 PO4 A 1 mLEU~A 54 37.94 11.23 92.04 38.80 11.59 92.41 37.65 8.86 91.79 37.60 7.82 91.12 37.88 10.17 91.10 39.19 10.14 90.33 3 0 7.64-999 ?-999 ?-999 ? O4 PO4 A 1 mTHR.A 55 37.53 8.91 93.11 37.73 9.80 93.53 35.63 7.71 94.03 35.10 6.73 94.59 37.14 7.76 93.88 37.81 7.73 95.26 2 0 10.17-999 ?-999 ?-999 ? O4 PO4 A 1 mILE~A 56 34.95 8.73 93.53 35.50 9.51 93.23 33.08 8.06 92.11 33.32 8.66 91.09 33.48 8.67 93.45 32.85 10.05 93.56 3 0 12.76-999 ?-999 ?-999 ? O4 PO4 A 1 mPRO~A 57 32.49 6.87 92.11 32.20 6.53 93.00 31.64 6.96 89.72 32.10 6.93 88.61 32.31 6.17 90.82 31.50 4.94 91.21 3 0 13.43-999 ?-999 ?-999 ? O2 PO4 A 1 mALA~A 58 30.62 7.71 90.08 30.38 7.61 91.04 30.84 9.65 88.59 30.66 10.07 87.50 29.93 8.59 89.14 28.74 9.29 89.82 2 0 14.26-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL~A 59 31.79 10.13 89.38 31.82 9.75 90.30 33.55 10.44 87.87 33.74 10.95 86.79 32.71 11.13 88.88 33.55 11.78 90.00 3 0 11.17-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU~A 60 34.03 9.25 88.19 33.77 8.89 89.08 34.09 8.32 85.99 34.55 8.60 84.91 34.88 8.56 87.25 35.40 7.25 87.81 3 0 9.23-999 ?-999 ?-999 ? O2 PO4 A 1 mARG~A 61 32.89 7.81 86.12 32.54 7.72 87.05 31.94 8.64 84.07 32.11 8.62 82.86 32.18 7.41 84.94 30.86 6.71 85.33 2 0 12.08-999 ?-999 ?-999 ? O2 PO4 A 1 mALA~A 62 31.57 9.73 84.69 31.53 9.65 85.69 32.48 11.41 83.29 32.45 11.84 82.14 31.24 10.93 83.97 30.70 12.01 84.88 2 0 12.32-999 ?-999 ?-999 ? O2 PO4 A 1 mARG~A 63 33.58 11.32 83.99 33.50 10.91 84.89 35.29 10.97 82.29 35.94 11.48 81.40 34.79 11.81 83.41 35.83 11.89 84.45 2 0 8.93-999 ?-999 ?-999 ? O2 PO4 A 1 mASN~A 64 35.04 9.68 82.30 34.52 9.34 83.08 34.76 9.29 80.00 35.30 9.53 79.00 35.53 8.89 81.22 35.40 7.40 81.46 2 0 9.53-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU~A 65 33.46 9.41 80.10 33.10 9.28 81.02 33.01 11.05 78.35 33.02 11.22 77.15 32.66 9.72 78.94 31.23 9.77 79.34 3 0 12.88-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU~A 66 33.29 12.01 79.19 33.23 11.78 80.17 35.08 13.30 78.10 35.29 13.47 76.89 33.67 13.29 78.66 33.59 14.33 79.74 3 0 12.14-999 ?-999 ?-999 ? O2 PO4 A 1 mSER~A 67 36.06 13.12 78.97 35.76 12.93 79.90 37.83 12.22 77.47 38.42 12.62 76.50 37.44 13.21 78.56 38.32 12.98 79.76 2 0 9.46-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR~A 68 37.53 10.95 77.62 37.03 10.74 78.46 37.31 10.29 75.26 37.90 9.99 74.25 37.91 9.98 76.59 37.45 8.56 76.89 2 0 10.72-999 ?-999 ?-999 ? O2 PO4 C 2 mTHR~A 69 36.11 10.86 75.27 35.76 11.08 76.18 36.09 12.27 73.32 36.25 12.21 72.13 35.40 11.15 74.02 33.94 11.49 74.26 2 0 14.21-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL~A 70 36.52 13.29 74.06 36.26 13.29 75.02 38.58 13.70 72.81 38.90 13.90 71.65 37.32 14.32 73.39 37.73 15.50 74.31 3 0 14.02-999 ?-999 ?-999 ? O2 PO4 A 1 mALA~A 71 39.29 12.94 73.63 38.88 12.80 74.53 40.49 11.55 71.92 41.42 11.61 71.11 40.56 12.36 73.24 41.11 11.53 74.36 2 0 11.88-999 ?-999 ?-999 ? O2 PO4 C 2 mARG~A 72 39.39 10.85 71.70 38.69 10.94 72.41 38.88 10.81 69.27 38.85 10.27 68.17 39.24 10.02 70.51 38.14 9.01 70.69 2 0 14.25-999 ?-999 ?-999 ? O2 PO4 C 2 mTHR.A 73 38.58 12.09 69.41 38.78 12.49 70.30 39.08 13.51 67.59 39.83 14.20 68.21 38.00 12.79 68.30 36.97 13.76 68.76 2 0 17.29-999 ?-999 ?-999 ? O2 PO4 C 2 mPRO.A 74 39.14 13.37 66.28 38.41 12.82 65.88 40.06 15.45 65.37 38.97 15.97 65.21 40.19 13.97 65.50 39.95 13.38 64.12 3 0 19.12-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^A 75 41.18 16.12 65.36 41.98 15.59 65.65 41.53 17.50 63.48 42.50 16.90 63.03 41.22 17.50 64.95 42.33 18.22 65.69 3 0 20.65-999 ?-999 ?-999 ? O2 PO4 C 2 mVAL^A 76 40.72 18.18 62.71 40.08 18.78 63.19 40.92 19.40 60.66 40.56 20.40 61.29 40.81 18.02 61.28 39.59 17.27 60.76 3 0 24.16-999 ?-999 ?-999 ? O2 PO4 C 2 mCYH^A 77 41.45 19.48 59.45 41.67 18.60 59.02 41.35 20.80 57.34 41.62 19.84 56.62 41.67 20.78 58.83 43.11 21.24 59.06 2 0 27.32-999 ?-999 ?-999 ? O2 PO4 C 2 mASP.A 78 40.78 21.91 56.88 40.57 22.60 57.58 41.80 22.20 54.71 41.88 21.72 53.58 40.51 22.09 55.48 39.59 23.28 55.25 2 0 29.38-999 ?-999 ?-999 ? O1 SO4 B 4 mGLY.A 79 42.81 22.83 55.31 42.59 23.18 56.22 44.96 21.74 54.92 44.44 20.60 54.88 44.13 22.97 54.68-999.99-999.99-999.99 1 0 30.34-999 ?-999 ?-999 ? O1 SO4 B 4 mTHR.A 80 46.25 21.94 55.21 46.55 22.88 55.07 47.23 20.99 57.19 47.19 22.09 57.74 47.11 20.86 55.68 48.54 20.86 55.04 2 0 29.71-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU.A 81 47.40 19.86 57.85 47.54 19.06 57.27 48.56 20.54 59.89 49.66 20.34 59.45 47.38 19.82 59.31 47.44 18.37 59.77 3 0 25.97-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO.A 82 48.32 21.36 60.91 47.36 21.60 61.04 50.22 20.70 62.33 49.67 19.71 62.84 49.41 21.86 61.75 48.69 22.58 62.87 3 0 24.70-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO.A 83 51.53 20.81 62.23 51.86 21.71 61.96 52.24 19.07 63.92 52.55 17.90 64.12 52.39 19.66 62.51 53.78 20.24 62.31 3 0 23.23-999 ?-999 ?-999 ? O1 PO4 C 2 mPHE.A 84 51.79 19.86 64.89 51.54 20.77 64.58 50.52 18.44 66.48 50.45 17.75 67.49 51.69 19.38 66.29 51.57 20.55 67.30 3 0 19.73-999 ?-999 ?-999 ? O1 PO4 C 2 mVAL.A 85 49.58 18.45 65.55 49.76 19.02 64.74 48.71 16.19 65.80 48.21 15.49 66.66 48.39 17.68 65.74 47.37 17.93 64.68 3 0 19.20-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO.A 86 49.51 15.69 64.86 49.85 16.34 64.18 50.96 13.92 65.85 51.22 12.73 66.11 49.83 14.25 64.90 50.26 13.92 63.46 3 0 18.79-999 ?-999 ?-999 ? O1 PO4 C 2 mVAL.A 87 51.65 14.93 66.35 51.32 15.85 66.14 52.80 15.35 68.49 52.72 16.56 68.55 52.82 14.62 67.14 54.14 14.80 66.31 3 0 17.18-999 ?-999 ?-999 ? O1 PO4 C 2 mALA.A 88 52.83 14.59 69.57 52.78 13.60 69.39 54.42 15.04 71.29 55.25 15.97 71.06 52.93 15.15 70.88 52.01 14.37 71.84 2 0 14.06-999 ?-999 ?-999 ? O1 PO4 C 2 mALA.A 89 54.77 13.88 71.87 54.01 13.24 72.01 56.86 13.23 70.99 56.26 12.65 70.09 56.15 13.60 72.25 56.24 12.47 73.23 2 0 13.68-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO.A 90 58.14 13.55 70.91 58.49 14.08 71.68 59.26 11.67 69.89 59.08 11.03 70.95 58.93 13.15 69.79 60.19 13.97 69.96 3 0 17.04-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO.A 91 59.79 11.12 68.80 60.03 11.72 68.04 60.88 9.26 69.93 61.81 9.98 70.26 59.96 9.67 68.82 60.53 9.37 67.46 3 0 17.99-999 ?-999 ?-999 ? O1 PO4 C 2 mGLY.A 92 60.56 8.14 70.55 59.84 7.61 70.10 60.97 6.29 71.86 60.38 5.73 70.98 61.19 7.75 71.77-999.99-999.99-999.99 1 0 16.73-999 ?-999 ?-999 ? O1 PO4 C 2 mALA.A 93 61.37 5.68 72.96 61.50 6.27 73.76 60.79 3.41 73.92 60.50 2.24 73.57 61.58 4.25 72.95 63.07 3.94 73.07 2 0 16.95-999 ?-999 ?-999 ? O1 PO4 C 2 mALA.A 94 60.45 3.88 75.11 60.67 4.83 75.32 58.37 3.35 76.36 57.44 2.56 76.28 59.76 2.89 75.97 60.58 2.53 77.17 2 0 14.43-999 ?-999 ?-999 ? O1 PO4 C 2 mTHR.A 95 58.27 4.61 76.83 59.15 5.05 77.03 57.11 6.80 76.71 58.15 7.40 76.88 57.02 5.29 77.01 56.47 5.10 78.42 2 0 10.85-999 ?-999 ?-999 ? O1 PO4 C 2 mMETA 96 56.00 7.37 76.22 55.20 6.76 76.20 54.53 9.14 75.73 53.64 8.29 75.68 55.95 8.73 75.75 56.40 8.92 74.29 2 0 10.14-999 ?-999 ?-999 ? O1 PO4 C 2 mGLN.A 97 54.31 10.45 75.66 55.13 11.03 75.65 52.49 10.92 74.20 53.01 11.60 73.35 52.98 10.95 75.61 52.93 12.35 76.18 2 0 8.61-999 ?-999 ?-999 ? O1 PO4 C 2 mTHR~A 98 51.50 10.10 73.96 51.22 9.53 74.74 49.91 11.20 72.56 49.46 11.76 73.58 50.88 10.04 72.67 50.06 8.77 72.47 2 0 10.54-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO~A 99 49.54 11.55 71.32 49.94 11.00 70.58 47.30 12.44 71.73 46.69 13.40 72.11 48.63 12.65 71.09 48.49 12.66 69.58 3 0 12.37-999 ?-999 ?-999 ? O1 PO4 C 2 mPHE~A 100 46.87 11.19 71.82 47.48 10.55 71.35 45.74 11.17 73.97 44.85 11.78 74.54 45.63 10.78 72.52 45.44 9.26 72.39 3 0 10.40-999 ?-999 ?-999 ? O2 PO4 C 2 mHIS~A 101 46.86 10.82 74.56 47.54 10.37 73.98 47.18 12.61 76.32 46.86 13.04 77.43 47.03 11.12 75.97 48.15 10.29 76.52 3 0 7.22-999 ?-999 ?-999 ? O2 PO4 C 2 mARG~A 102 47.63 13.39 75.34 47.87 12.93 74.48 46.39 15.33 75.59 46.08 16.08 76.45 47.77 14.79 75.51 48.49 15.35 74.32 2 0 9.37-999 ?-999 ?-999 ? O1 PO4 C 2 mMETA 103 45.54 14.92 74.68 45.89 14.26 74.02 43.43 15.01 75.94 42.75 15.79 76.58 44.19 15.45 74.69 43.45 15.00 73.45 2 0 11.00-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU~A 104 43.58 13.73 76.29 44.16 13.20 75.67 43.33 14.01 78.63 42.50 14.39 79.43 42.93 13.19 77.46 43.36 11.75 77.73 3 0 8.07-999 ?-999 ?-999 ? O2 PO4 C 2 mALA~A 105 44.63 14.26 78.75 45.19 13.93 77.99 44.65 16.38 79.92 44.27 16.92 80.94 45.15 14.95 79.93 46.65 14.90 79.99 2 0 6.86-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR~A 106 44.62 16.97 78.76 44.95 16.40 78.00 42.70 18.46 78.94 42.33 19.39 79.61 44.15 18.33 78.60 44.35 18.76 77.18 2 0 9.73-999 ?-999 ?-999 ? O2 PO4 A 1 mALA~A 107 41.87 17.53 78.49 42.31 16.84 77.90 40.20 17.46 80.34 39.39 18.22 80.93 40.45 17.52 78.83 39.80 16.38 78.18 2 0 9.48-999 ?-999 ?-999 ? O2 PO4 A 1 mASP~A 108 40.93 16.59 81.00 41.55 16.03 80.45 41.16 17.76 83.11 40.55 18.12 84.09 40.79 16.50 82.42 41.70 15.42 82.93 2 0 -6.36-999 ?-999 ?-999 ? O2 PO4 A 1s mASP~A 109 42.22 18.39 82.64 42.62 17.99 81.82 41.67 20.65 83.16 41.41 21.40 84.09 42.72 19.58 83.28 44.00 20.07 82.60 2 0 8.23-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU~A 110 41.07 20.74 82.00 41.31 20.04 81.33 38.91 21.55 82.63 38.37 22.44 83.26 40.12 21.80 81.77 39.73 21.84 80.31 3 0 11.29-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU~A 111 38.50 20.30 82.69 39.05 19.65 82.15 37.50 20.10 84.97 36.61 20.58 85.64 37.36 19.95 83.47 37.06 18.52 83.14 3 0 10.44-999 ?-999 ?-999 ? O2 PO4 A 1 mPHE~A 112 38.60 19.63 85.50 39.26 19.25 84.86 39.31 21.02 87.43 38.95 21.49 88.49 38.76 19.70 86.92 39.67 18.60 87.37 3 0 9.28-999 ?-999 ?-999 ? O2 PO4 A 1 mASN~A 113 40.19 21.63 86.66 40.39 21.16 85.80 40.49 24.11 86.24 40.85 25.18 86.62 40.79 22.88 87.08 42.28 22.68 87.18 2 0 11.51-999 ?-999 ?-999 ? O2 PO4 A 1 mGLY~A 114 39.81 23.97 85.11 39.59 23.02 84.88 40.54 25.70 83.36 40.26 26.64 82.59 39.46 25.14 84.30-999.99-999.99-999.99 1 0 11.90-999 ?-999 ?-999 ? O3 SO4 B 4 mVAL^A 115 41.76 25.14 83.41 41.84 24.38 84.06 43.80 24.43 82.32 43.76 23.46 83.05 42.88 25.59 82.59 43.70 26.61 83.33 3 0 12.25-999 ?-999 ?-999 ? O3 SO4 B 4 mALA^A 116 44.65 24.56 81.31 44.60 25.44 80.84 46.70 24.08 80.10 46.53 25.13 79.48 45.59 23.49 80.95 44.88 22.37 80.19 2 0 12.86-999 ?-999 ?-999 ? O2 PO4 A 1 mCYH^A 117 47.84 23.40 80.10 47.82 22.55 80.62 49.76 22.87 78.56 49.95 21.73 78.92 49.01 23.88 79.41 49.98 24.47 80.41 2 0 14.42-999 ?-999 ?-999 ? O1 PO4 A 1 mTRP^A 118 50.24 23.31 77.42 49.97 24.25 77.20 52.39 23.16 76.52 52.45 24.35 76.44 51.07 22.49 76.58 50.49 22.45 75.18 3 0 14.86-999 ?-999 ?-999 ? O1 PO4 C 2 mALA^A 119 53.46 22.38 76.56 53.26 21.42 76.77 55.08 22.73 74.81 55.10 21.64 74.29 54.81 22.89 76.30 55.82 22.14 77.11 2 0 16.30-999 ?-999 ?-999 ? O1 PO4 C 2 mLEU^A 120 55.27 23.84 74.13 55.34 24.66 74.69 56.77 23.59 72.18 57.75 24.09 72.75 55.37 23.85 72.69 54.96 25.22 72.18 3 0 19.00-999 ?-999 ?-999 ? O1 PO4 C 2 mASP^A 121 56.85 22.83 71.09 56.00 22.38 70.83 58.05 23.53 69.05 57.22 23.31 68.19 58.10 22.70 70.34 58.33 21.23 70.03 2 0 20.62-999 ?-999 ?-999 ? O1 PO4 C 2 mARG^A 122 58.95 24.49 68.90 59.62 24.58 69.64 60.12 25.16 66.85 61.23 24.93 67.34 58.91 25.33 67.72 58.72 26.78 68.10 2 0 24.33-999 ?-999 ?-999 ? O1 PO4 C 2 mASP.A 123 59.89 25.23 65.54 58.93 25.36 65.29 61.66 26.50 64.44 61.17 27.49 65.01 61.00 25.13 64.57 60.52 24.55 63.20 2 0 27.17-999 ?-999 ?-999 ? O1 PO4 C 2 mGLU.A 124 62.77 26.56 63.70 63.02 25.69 63.28 62.70 28.93 62.90 62.96 30.11 63.12 63.54 27.81 63.55 64.87 27.59 62.79 2 0 30.61-999 ?-999 ?-999 ? O1 PO4 C 2 mSER.A 125 61.69 28.54 62.11 61.67 27.55 61.93 59.72 30.02 62.62 58.99 30.96 62.37 60.71 29.50 61.57 59.91 28.88 60.41 2 0 31.56-999 ?-999 ?-999 ? O1 SO4 B 4 mGLY.A 126 59.70 29.37 63.79 60.33 28.60 63.84 57.40 29.24 64.78 56.46 29.90 65.23 58.83 29.75 64.89-999.99-999.99-999.99 1 0 28.11-999 ?-999 ?-999 ? O1 SO4 B 4 mTHR.A 127 57.22 28.06 64.21 58.04 27.66 63.79 55.95 26.15 65.07 56.99 25.45 65.13 55.90 27.43 64.22 55.28 27.17 62.76 2 0 27.01-999 ?-999 ?-999 ? O1 SO4 B 4 mCYH^A 128 54.83 25.87 65.73 54.08 26.52 65.60 54.69 23.45 65.76 53.74 23.21 65.01 54.74 24.72 66.58 53.50 24.77 67.49 2 0 23.29-999 ?-999 ?-999 ? O1 PO4 C 2 mILE^A 129 55.71 22.62 65.93 56.44 22.96 66.52 55.54 20.14 66.26 55.52 18.96 65.84 55.72 21.32 65.30 56.95 21.15 64.43 3 0 22.47-999 ?-999 ?-999 ? O1 PO4 C 2 mGLY^A 130 55.39 20.45 67.54 55.52 21.42 67.75 54.60 20.11 69.79 55.02 21.25 70.05 55.05 19.43 68.53-999.99-999.99-999.99 1 0 18.72-999 ?-999 ?-999 ? O1 PO4 C 2 mALA^A 131 53.73 19.45 70.54 53.45 18.57 70.16 52.99 18.83 72.76 52.45 17.80 72.39 53.25 19.98 71.81 51.99 20.83 71.59 2 0 16.09-999 ?-999 ?-999 ? O1 PO4 C 2 mILE^A 132 53.39 19.03 74.00 53.74 19.95 74.17 52.54 18.58 76.16 52.76 19.74 76.54 53.34 18.00 75.02 54.77 17.71 75.47 3 0 12.63-999 ?-999 ?-999 ? O1 PO4 C 2 mHIS^A 133 51.59 17.82 76.68 51.44 16.93 76.24 51.72 18.14 79.01 52.42 17.13 79.13 50.84 18.29 77.81 49.57 17.51 78.02 3 0 10.59-999 ?-999 ?-999 ? O1 PO4 C 2 mILE.A 134 51.68 19.15 79.89 51.05 19.89 79.66 51.59 19.26 82.27 50.54 19.86 82.15 52.49 19.15 81.09 53.53 20.26 81.11 3 0 10.69-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO~A 135 51.97 18.66 83.40 52.87 18.22 83.34 51.01 19.97 85.29 51.92 20.78 85.20 51.13 18.64 84.61 51.87 17.66 85.52 3 0 9.08-999 ?-999 ?-999 ? O1 PO4 A 1 mLEU~A 136 49.90 20.19 85.97 49.32 19.38 86.08 50.46 21.88 87.62 50.80 23.04 87.72 49.56 21.49 86.50 48.15 21.50 87.03 3 0 10.87-999 ?-999 ?-999 ? O1 PO4 A 1 mASP~A 137 50.83 20.93 88.47 50.38 20.05 88.33 53.20 21.55 88.99 54.12 21.76 89.77 51.81 21.20 89.53 51.92 20.00 90.47 2 0 12.15-999 ?-999 ?-999 ? O1 PO4 A 1 mTHR.A 138 53.35 21.64 87.67 52.55 21.39 87.13 54.59 23.42 86.44 55.62 23.83 85.97 54.61 22.07 87.11 55.17 21.05 86.12 2 0 13.92-999 ?-999 ?-999 ? O1 PO4 A 1 mTRP^A 139 53.46 24.13 86.42 52.67 23.64 86.79 52.47 26.41 86.70 51.55 25.95 87.34 53.42 25.51 85.90 53.06 25.53 84.41 3 0 16.08-999 ?-999 ?-999 ? O1 PO4 A 1 mGLN^A 140 52.74 27.70 86.70 53.55 27.94 86.19 51.97 29.91 86.58 52.86 30.08 85.72 51.89 28.65 87.41 52.37 28.90 88.85 2 0 16.95-999 ?-999 ?-999 ? O3 SO4 B 4 mILE^A 141 51.02 30.80 86.81 50.37 30.55 87.54 50.94 33.18 87.08 49.91 33.62 87.54 50.95 32.04 86.07 49.74 32.03 85.10 3 0 14.37-999 ?-999 ?-999 ? O3 SO4 B 4 mGLU.A 142 52.15 33.63 87.43 52.88 33.20 86.90 51.87 36.03 88.11 51.02 36.58 88.82 52.38 34.63 88.48 53.88 34.70 88.84 2 0 15.86-999 ?-999 ?-999 ? O3 SO4 B 4 mGLU.A 143 52.39 36.60 87.02 53.08 36.05 86.55 51.05 37.85 85.34 49.93 37.35 85.42 51.96 37.94 86.58 53.19 38.81 86.29 2 0 14.72-999 ?-999 ?-999 ? O3 SO4 B 4 mASN.A 144 51.53 38.36 84.21 52.20 39.09 84.34 52.22 36.97 82.40 52.33 36.69 81.20 51.10 37.90 82.89 50.90 39.08 81.92 2 0 13.27-999 ?-999 ?-999 ? O3 SO4 B 4 mTHR.A 145 53.02 36.46 83.35 52.72 36.70 84.27 54.08 34.22 83.64 53.60 33.99 84.76 54.21 35.64 83.08 55.47 36.30 83.69 2 0 16.37-999 ?-999 ?-999 ? O3 SO4 B 4 mVAL^A 146 54.57 33.27 82.85 55.12 33.63 82.09 55.64 31.22 83.45 56.65 31.45 82.80 54.34 31.86 83.06 53.90 31.22 81.75 3 0 17.18-999 ?-999 ?-999 ? O3 SO4 B 4 mARG^A 147 55.62 30.38 84.47 54.73 30.24 84.91 56.59 28.25 84.96 55.59 27.85 85.55 56.85 29.73 84.89 57.32 30.24 86.26 2 0 20.37-999 ?-999 ?-999 ? O3 SO4 B 4 mVAL^A 148 57.50 27.46 84.41 58.25 27.93 83.93 58.57 25.49 85.25 59.73 25.82 84.96 57.40 26.02 84.50 57.37 25.33 83.16 3 0 18.72-999 ?-999 ?-999 ? O1 PO4 A 1 mASN.A 149 58.25 24.63 86.21 57.34 24.24 86.15 59.55 25.70 87.80 58.67 26.57 87.89 59.21 24.32 87.26 60.35 23.51 86.65 2 0 18.67-999 ?-999 ?-999 ? O1 PO4 A 1 mGLY.A 150 60.77 25.96 88.16 61.43 25.22 88.03 60.96 28.38 87.65 60.26 29.39 87.80 61.06 27.29 88.72-999.99-999.99-999.99 1 0 22.23-999 ?-999 ?-999 ? O1 PO4 A 1 mLYS.A 151 61.64 28.13 86.54 61.86 27.17 86.39 60.85 29.88 84.93 59.88 29.25 84.57 62.03 29.20 85.65 63.08 28.67 84.66 2 0 24.03-999 ?-999 ?-999 ? O1 PO4 C 2 mALA^A 152 60.98 31.19 84.77 61.74 31.59 85.29 60.37 31.53 82.49 61.42 31.00 82.18 60.12 31.98 83.92 60.44 33.50 84.08 2 0 22.79-999 ?-999 ?-999 ? O3 SO4 B 4 mVAL^A 153 59.41 31.78 81.62 58.67 32.37 81.94 58.82 32.12 79.30 57.95 32.92 79.61 59.48 31.21 80.31 58.76 29.89 80.30 3 0 22.39-999 ?-999 ?-999 ? O3 SO4 B 4 mASP~A 154 59.24 31.98 78.07 59.91 31.25 77.93 57.37 32.35 76.63 57.17 31.15 76.43 58.76 32.83 77.02 59.70 32.75 75.84 2 0 21.90-999 ?-999 ?-999 ? O3 SO4 B 4 mPRO~A 155 56.42 33.29 76.51 56.74 34.21 76.72 54.94 32.12 74.94 53.99 31.36 74.82 55.05 33.03 76.13 54.52 34.42 75.79 3 0 18.65-999 ?-999 ?-999 ? O3 SO4 B 4 mMETA 156 55.94 32.18 74.08 56.68 32.81 74.32 56.29 29.93 73.16 56.35 29.14 72.24 55.90 31.38 72.89 56.82 32.02 71.83 2 0 21.07-999 ?-999 ?-999 ? O3 SO4 B 4 mGLU~A 157 56.58 29.57 74.39 56.53 30.29 75.08 55.82 27.38 75.30 56.02 26.24 75.64 56.94 28.19 74.67 58.09 28.13 75.65 2 0 22.19-999 ?-999 ?-999 ? O1 PO4 C 2 mVAL^A 158 54.67 27.99 75.52 54.63 28.94 75.21 52.34 27.66 75.39 52.31 28.66 74.73 53.58 27.29 76.15 53.38 27.72 77.59 3 0 19.37-999 ?-999 ?-999 ? O3 SO4 B 4 mCYH^A 159 51.35 26.79 75.45 51.61 25.90 75.83 49.14 26.86 76.26 49.13 25.78 76.85 50.03 27.10 75.01 49.67 26.19 73.85 2 0 17.19-999 ?-999 ?-999 ? O3 SO4 B 4 mILE^A 160 48.46 27.90 76.71 48.62 28.73 76.16 46.14 27.81 77.44 45.69 28.70 76.75 47.58 27.84 77.88 47.69 29.12 78.75 3 0 13.93-999 ?-999 ?-999 ? O3 SO4 B 4 mPHE^A 161 45.39 26.81 77.86 45.85 26.12 78.43 43.17 27.22 78.66 43.51 27.02 79.83 44.01 26.76 77.48 43.59 25.37 77.16 3 0 12.72-999 ?-999 ?-999 ? O3 SO4 B 4 mVAL^A 162 42.03 27.80 78.33 41.88 27.88 77.34 39.78 27.54 79.03 39.33 27.46 77.90 41.09 28.26 79.30 40.95 29.78 79.17 3 0 9.61-999 ?-999 ?-999 ? O3 SO4 B 4 mGLY~A 163 39.18 27.01 80.08 39.59 27.29 80.95 36.71 26.78 79.88 36.64 27.95 79.60 38.03 26.09 79.93-999.99-999.99-999.99 1 0 10.97-999 ?-999 ?-999 ? O3 SO4 B 4 mILE~A 164 35.65 26.06 80.21 35.85 25.12 80.46 33.88 27.15 81.58 32.80 27.73 81.71 34.31 26.66 80.21 33.28 25.67 79.66 3 0 10.68-999 ?-999 ?-999 ? O1 SO4 B 4 mHIS~A 165 34.71 26.92 82.61 35.47 26.31 82.40 35.75 27.38 84.73 36.81 27.21 84.19 34.50 27.53 83.91 33.29 26.93 84.61 3 0 9.93-999 ?-999 ?-999 ? O2 SO4 B 4 mGLY~A 166 35.65 27.43 86.04 34.70 27.42 86.38 37.25 26.16 87.41 38.18 26.07 88.19 36.81 27.50 86.90-999.99-999.99-999.99 1 0 10.37-999 ?-999 ?-999 ? O3 SO4 B 4 mGLY~A 167 36.55 25.11 86.99 35.76 25.37 86.44 36.05 23.09 88.36 35.61 23.74 89.35 36.91 23.72 87.29-999.99-999.99-999.99 1 0 13.71-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU~A 168 35.80 21.80 88.18 36.23 21.37 87.38 35.57 21.18 90.51 34.85 21.33 91.49 34.95 21.12 89.13 34.67 19.69 88.71 3 0 13.07-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU~A 169 36.89 21.13 90.61 37.39 21.09 89.75 37.20 22.38 92.68 37.21 22.32 93.89 37.52 21.13 91.91 39.01 20.98 91.81 3 0 12.67-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR~A 170 36.93 23.50 92.01 37.11 23.46 91.03 34.92 24.57 92.96 34.45 24.57 94.10 36.42 24.68 92.73 36.57 26.00 91.96 2 0 15.98-999 ?-999 ?-999 ? O3 SO4 B 4 mHIS~A 171 34.17 24.50 91.87 34.69 24.44 91.02 32.04 23.29 92.54 31.04 23.43 93.21 32.70 24.50 91.93 32.11 24.66 90.56 3 0 16.09-999 ?-999 ?-999 ? O2 SO4 B 4 mALA~A 172 32.56 22.09 92.32 33.45 22.08 91.87 32.33 20.26 94.02 31.95 19.16 94.36 31.81 20.91 92.74 31.73 19.92 91.61 2 0 16.35-999 ?-999 ?-999 ? O2 PO4 A 1 mSER~A 173 33.19 20.95 94.76 33.36 21.88 94.45 32.74 19.88 96.97 32.89 18.84 97.57 33.78 20.34 95.93 34.79 21.28 96.54 2 0 16.43-999 ?-999 ?-999 ? O2 PO4 A 1 mGLU~A 174 31.69 20.62 97.16 31.62 21.44 96.59 29.94 18.98 97.75 29.68 18.08 98.54 30.72 20.24 98.14 29.77 21.40 98.33 2 0 19.67-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR~A 175 29.55 18.92 96.50 29.82 19.71 95.95 29.63 16.54 96.04 29.15 15.48 96.42 28.78 17.78 95.99 28.35 18.02 94.54 2 0 18.85-999 ?-999 ?-999 ? O2 PO4 A 1 mPHE~A 176 30.88 16.64 95.64 31.16 17.54 95.31 31.82 15.06 97.13 31.67 13.89 97.43 31.73 15.51 95.69 33.10 15.85 95.11 3 0 15.79-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR~A 177 32.04 16.00 98.04 32.12 16.94 97.70 30.88 14.93 99.90 30.93 13.82 100.44 32.14 15.65 99.43 32.35 16.85 100.26 2 0 17.92-999 ?-999 ?-999 ? O4 PO4 A 1 mASP~A 178 29.74 15.56 99.66 29.85 16.47 99.26 28.26 13.57 99.34 27.82 12.65 100.00 28.45 14.95 99.97 27.31 15.86 99.58 2 0 20.83-999 ?-999 ?-999 ? O4 PO4 A 1 mALA~A 179 28.62 13.40 98.08 29.05 14.19 97.65 29.18 11.04 98.13 28.72 9.94 98.38 28.38 12.11 97.44 28.72 12.17 96.02 2 0 19.05-999 ?-999 ?-999 ? O2 PO4 A 1 mARG~A 180 30.41 11.37 98.43 30.67 12.31 98.20 30.76 10.12 100.43 30.58 8.96 100.76 31.29 10.44 99.05 32.65 11.09 99.15 2 0 17.58-999 ?-999 ?-999 ? O4 PO4 A 1 mASN~A 181 30.52 11.13 101.25 30.58 12.04 100.85 28.91 10.09 102.74 28.66 9.40 103.70 30.18 10.87 102.65 29.98 12.16 103.43 2 0 20.85-999 ?-999 ?-999 ? O4 PO4 A 1 mLEU~A 182 28.08 10.23 101.74 28.41 10.81 101.00 26.92 8.10 101.63 26.26 7.36 102.34 26.78 9.59 101.76 25.95 10.12 100.62 3 0 22.81-999 ?-999 ?-999 ? O4 PO4 A 1 mVAL~A 183 27.78 7.66 100.73 28.22 8.38 100.18 28.66 5.61 101.86 28.35 4.49 102.23 28.03 6.24 100.59 28.92 5.93 99.38 3 0 21.53-999 ?-999 ?-999 ? O4 PO4 A 1 mARG~A 184 29.55 6.35 102.51 29.75 7.21 102.05 29.20 5.87 104.91 29.33 5.06 105.80 30.17 5.92 103.77 31.25 6.91 104.16 2 0 22.17-999 ?-999 ?-999 ? O4 PO4 A 1 mALA~A 185 28.25 6.78 104.90 28.29 7.42 104.14 26.42 5.53 105.92 26.14 4.91 106.96 27.23 6.82 105.94 26.32 7.99 105.72 2 0 20.53-999 ?-999 ?-999 ? O3 GOL A 350 mALA~A 186 26.03 5.14 104.71 26.34 5.70 103.94 25.96 2.76 105.05 25.38 1.86 105.64 25.20 3.96 104.54 24.81 3.80 103.10 2 0 20.26-999 ?-999 ?-999 ? O3 GOL A 350 mALA~A 187 27.26 2.74 104.86 27.63 3.55 104.40 28.09 1.50 106.84 27.92 0.42 107.39 28.03 1.58 105.30 29.43 1.62 104.70 2 0 20.73-999 ?-999 ?-999 ? O3 GOL A 350 mARG~A 188 28.28 2.63 107.52 28.49 3.42 106.95 26.79 2.24 109.38 26.58 1.31 110.15 28.19 2.66 109.00 28.50 4.06 109.61 2 0 17.83-999 ?-999 ?-999 ? O3 GOL A 350 mVAL~A 189 25.82 2.91 108.78 26.11 3.44 107.98 23.75 1.56 109.04 22.83 1.24 109.75 24.48 2.86 109.24 23.72 4.05 108.66 3 0 15.61-999 ?-999 ?-999 ? O3 GOL A 350 mALA~A 190 24.14 0.77 108.08 25.00 1.04 107.65 23.28 -1.40 108.85 22.30 -2.08 109.04 23.31 -0.38 107.73 23.80 -1.02 106.44 2 0 16.49-999 ?-999 ?-999 ? O3 GOL A 350 mGLN~A 191 24.35 -1.47 109.62 25.13 -0.91 109.31 24.32 -1.59 112.13 24.07 -2.25 113.10 24.37 -2.31 110.81 25.60 -3.18 110.81 2 0 14.56-999 ?-999 ?-999 ? O3 GOL A 350 mASN~A 192 24.60 -0.28 112.16 24.83 0.10 111.26 23.81 1.77 113.06 24.34 2.87 112.96 24.58 0.53 113.36 25.97 0.89 113.81 2 0 12.14-999 ?-999 ?-999 ? O3 GOL A 350 mPRO~A 193 22.51 1.60 112.95 22.23 0.65 113.10 21.49 3.75 113.74 20.98 4.83 113.49 21.59 2.65 112.65 20.27 1.90 112.53 3 0 11.29-999 ?-999 ?-999 ? O3 GOL A 350 mALA^A 194 21.93 3.49 114.94 22.40 2.61 115.05 22.91 5.41 116.06 24.05 5.02 116.28 21.73 4.44 116.00 21.53 3.71 117.28 2 0 8.89-999 ?-999 ?-999 ? O3 GOL A 350 mALA^A 195 22.64 6.68 115.86 21.67 6.88 115.74 24.28 7.91 117.19 25.44 8.31 117.25 23.70 7.68 115.84 23.20 8.98 115.32 2 0 11.58-999 ?-999 ?-999 ? O3 GOL A 350 mLEU^A 196 23.50 7.70 118.26 22.57 7.38 118.05 23.53 6.77 120.49 22.38 6.40 120.53 23.94 7.93 119.60 23.30 9.20 120.09 3 0 10.07-999 ?-999 ?-999 ? O3 GOL A 350 mILE^A 197 24.48 6.20 121.21 25.41 6.51 121.01 24.28 5.84 123.56 25.21 6.58 123.82 24.17 5.21 122.20 25.14 4.07 122.14 3 0 8.06-999 ?-999 ?-999 ? O3 GOL A 350 mGLU^A 198 23.33 5.55 124.43 22.61 4.95 124.10 23.53 4.94 126.68 22.84 3.96 126.54 23.37 6.10 125.76 22.10 6.88 126.10 2 0 8.35-999 ?-999 ?-999 ? O3 GOL A 350 mLEU^A 199 24.48 5.06 127.59 25.08 5.86 127.48 24.12 4.84 129.88 24.68 5.84 130.34 24.63 4.12 128.65 26.08 3.77 128.81 3 0 9.82-999 ?-999 ?-999 ? O3 GOL A 350 mARG^A 200 23.02 4.34 130.40 22.72 3.46 130.05 22.54 4.42 132.74 22.17 3.27 132.90 22.32 5.08 131.40 20.85 5.07 131.10 2 0 10.26-999 ?-999 ?-999 ? O2 GOL A 350 mGLN^A 201 23.08 5.16 133.72 23.32 6.11 133.51 21.93 4.63 135.69 21.28 5.63 135.74 23.27 4.56 134.98 24.47 5.13 135.73 2 0 13.54-999 ?-999 ?-999 ? O2 GOL A 350 mTHR~A 202 21.49 3.47 136.12 22.13 2.73 135.93 20.25 3.45 138.32 19.28 3.94 138.88 20.22 3.28 136.79 19.65 1.86 136.46 2 0 13.59-999 ?-999 ?-999 ? C2 GOL A 350 mASN~A 203 21.34 3.04 138.99 22.03 2.60 138.42 22.12 4.57 140.81 22.06 5.51 140.00 21.47 3.24 140.46 22.16 2.05 141.13 2 0 17.45-999 ?-999 ?-999 ? C2 GOL A 350 mASN~A 204 22.70 4.68 142.01 22.65 3.84 142.55 24.79 5.69 142.93 25.38 6.49 143.68 23.33 5.94 142.49 22.50 6.61 143.60 2 0 20.13-999 ?-999 ?-999 ? O2 GOL A 350 mALA~A 205 25.38 4.60 142.41 24.76 3.99 141.92 27.56 5.61 142.18 27.09 6.43 141.39 26.81 4.35 142.55 27.26 3.21 141.65 2 0 21.76-999 ?-999 ?-999 ? C2 GOL A 350 mGLN~A 206 28.75 5.73 142.74 29.01 4.94 143.29 30.61 6.46 141.57 31.44 5.62 141.85 29.58 6.90 142.57 30.22 7.30 143.89 2 0 23.57-999 ?-999 ?-999 ? O2 GOL A 350 mLEU~A 207 30.51 6.99 140.38 29.79 7.67 140.24 32.37 7.69 139.24 32.08 8.79 139.66 31.42 6.58 139.37 30.68 6.37 138.07 3 0 22.38-999 ?-999 ?-999 ? O3 GOL A 350 mSER~A 208 33.49 7.39 138.61 33.53 6.45 138.29 34.76 8.50 136.93 34.51 7.60 136.17 34.56 8.33 138.39 35.86 7.76 138.93 2 0 24.30-999 ?-999 ?-999 ? O3 GOL A 350 mPRO~A 209 35.32 9.63 136.53 35.64 10.24 137.26 36.05 8.72 134.37 35.60 8.40 133.27 35.42 9.89 135.10 36.32 11.12 135.04 3 0 23.56-999 ?-999 ?-999 ? O3 GOL A 350 mASP~A 210 37.06 8.10 134.99 37.30 8.54 135.85 36.86 5.68 134.56 36.88 4.87 133.65 37.74 6.91 134.48 39.07 6.68 135.22 2 0 24.24-999 ?-999 ?-999 ? O3 GOL A 350 mASP~A 211 36.09 5.54 135.65 36.27 6.19 136.38 34.19 4.57 134.46 34.24 3.70 133.59 35.08 4.48 135.70 34.20 4.58 136.94 2 0 22.21-999 ?-999 ?-999 ? O3 GOL A 350 mVAL~A 212 33.40 5.66 134.40 33.44 6.23 135.22 33.38 5.72 132.01 32.94 5.08 131.06 32.56 5.98 133.25 32.18 7.51 133.18 3 0 19.11-999 ?-999 ?-999 ? O3 GOL A 350 mASP~A 213 34.60 6.22 132.04 34.92 6.55 132.94 35.58 4.89 130.34 35.42 4.66 129.14 35.38 6.28 130.84 36.74 6.95 131.05 2 0 20.47-999 ?-999 ?-999 ? O3 GOL A 350 mARG~A 214 35.90 3.95 131.22 35.93 4.25 132.18 34.91 1.80 130.39 34.90 1.05 129.43 36.18 2.59 130.77 37.16 1.86 131.70 2 0 20.59-999 ?-999 ?-999 ? O3 GOL A 350 mILE~A 215 33.83 2.03 131.13 34.03 2.60 131.93 32.02 1.77 129.36 31.54 0.88 128.69 32.49 1.49 130.80 31.42 2.13 131.68 3 0 17.21-999 ?-999 ?-999 ? O3 GOL A 350 mILE~A 216 32.15 3.01 128.91 32.41 3.67 129.62 32.78 2.46 126.69 32.32 1.89 125.69 31.93 3.38 127.53 32.41 4.84 127.22 3 0 15.60-999 ?-999 ?-999 ? O3 GOL A 350 mASN~A 217 34.04 2.34 127.11 34.21 2.80 127.98 34.61 0.12 126.18 34.80 -0.46 125.13 35.06 1.57 126.36 36.41 1.69 127.06 2 0 18.21-999 ?-999 ?-999 ? O3 GOL A 350 mGLY~A 218 33.96 -0.41 127.22 33.95 0.18 128.02 32.39 -1.84 126.02 32.49 -2.79 125.26 33.32 -1.73 127.19-999.99-999.99-999.99 1 0 16.97-999 ?-999 ?-999 ? O3 GOL A 350 mTYR~A 219 31.51 -0.85 125.87 31.59 -0.12 126.55 31.16 -0.57 123.49 30.81 -1.18 122.52 30.52 -0.83 124.82 29.46 0.22 125.04 3 0 13.64-999 ?-999 ?-999 ? O3 GOL A 350 mVAL~A 220 32.09 0.36 123.43 32.28 0.83 124.29 33.40 -0.66 121.66 33.44 -0.94 120.47 32.75 0.62 122.14 33.84 1.66 122.24 3 0 15.62-999 ?-999 ?-999 ? O3 GOL A 350 mALA~A 221 33.88 -1.43 122.64 33.74 -1.05 123.55 33.60 -3.65 121.76 33.87 -4.19 120.70 34.56 -2.70 122.41 35.06 -3.31 123.77 2 0 17.85-999 ?-999 ?-999 ? O3 GOL A 350 mALA~A 222 32.46 -3.83 122.42 32.35 -3.23 123.21 30.88 -4.37 120.67 30.64 -5.19 119.78 31.46 -4.79 122.01 30.38 -4.94 123.11 2 0 15.55-999 ?-999 ?-999 ? O3 GOL A 350 mARG~A 223 30.70 -3.08 120.49 30.93 -2.49 121.27 31.22 -2.91 118.14 30.84 -2.95 116.97 30.23 -2.58 119.25 30.01 -1.08 119.37 2 0 14.11-999 ?-999 ?-999 ? O3 GOL A 350 mARG~A 224 32.49 -3.17 118.50 32.65 -2.96 119.47 33.57 -5.29 117.49 34.20 -5.86 116.57 33.53 -3.72 117.58 34.92 -3.15 117.95 2 0 17.92-999 ?-999 ?-999 ? O3 GOL A 350 mGLY~A 225 32.92 -5.97 118.45 32.61 -5.38 119.19 33.40 -8.19 119.57 33.84 -9.30 119.35 32.69 -7.44 118.45-999.99-999.99-999.99 1 0 18.35-999 ?-999 ?-999 ? O3 GOL A 350 mARG~A 226 33.50 -7.62 120.77 32.94 -6.79 120.87 33.96 -9.59 122.34 34.81 -10.44 122.56 34.38 -8.19 121.83 34.59 -7.23 123.03 2 0 19.67-999 ?-999 ?-999 ? O3 GOL A 350 mASN~A 227 32.66 -9.82 122.53 32.08 -9.01 122.42 30.99 -11.44 121.96 29.84 -11.62 122.42 32.18 -11.17 122.86 31.82 -11.31 124.35 2 0 19.50-999 ?-999 ?-999 ? O3 GOL A 350 mSER~A 228 31.26 -11.43 120.66 32.24 -11.34 120.44 29.29 -10.37 119.87 28.06 -10.51 119.80 30.23 -11.53 119.65 29.49 -12.86 119.76 2 0 18.58-999 ?-999 ?-999 ? O3 GOL A 350 mGLY~A 229 29.85 -9.20 120.17 30.85 -9.17 120.15 28.05 -8.45 121.63 26.84 -8.36 121.49 28.99 -8.08 120.50-999.99-999.99-999.99 1 0 15.27-999 ?-999 ?-999 ? O3 GOL A 350 mVAL^A 230 28.64 -8.92 122.73 29.60 -9.13 122.59 28.57 -8.07 124.96 29.78 -7.87 125.00 27.97 -9.11 124.00 28.17 -10.55 124.50 3 0 15.02-999 ?-999 ?-999 ? O3 GOL A 350 mGLY^A 231 27.71 -7.34 125.68 26.76 -7.53 125.42 27.34 -6.73 128.00 26.26 -7.37 127.92 28.10 -6.37 126.72-999.99-999.99-999.99 1 0 13.86-999 ?-999 ?-999 ? O3 GOL A 350 mPHE^A 232 27.88 -6.38 129.17 28.77 -5.92 129.12 26.72 -5.45 131.20 27.56 -4.71 131.79 27.15 -6.66 130.42 27.89 -7.58 131.38 3 0 14.78-999 ?-999 ?-999 ? O3 GOL A 350 mSER^A 233 25.40 -5.33 131.28 24.89 -6.06 130.82 24.49 -4.49 133.46 23.53 -5.19 133.84 24.75 -4.20 131.98 23.49 -3.73 131.26 2 0 13.00-999 ?-999 ?-999 ? O3 GOL A 350 mSER~A 234 25.38 -3.88 134.25 25.93 -3.20 133.77 24.57 -3.36 136.50 24.94 -2.32 137.02 25.57 -4.14 135.67 26.99 -3.71 136.02 2 0 16.13-999 ?-999 ?-999 ? O1 GOL A 350 mSER~A 235 23.31 -3.86 136.50 23.15 -4.43 135.70 22.01 -2.21 137.94 21.02 -1.91 138.63 22.25 -3.62 137.54 22.55 -4.37 138.81 2 0 15.51-999 ?-999 ?-999 ? O1 GOL A 350 mGLY~A 236 22.97 -1.38 137.57 23.83 -1.84 137.35 23.04 0.61 136.07 23.07 1.80 135.94 22.82 0.05 137.49-999.99-999.99-999.99 1 0 15.25-999 ?-999 ?-999 ? O1 GOL A 350 mLEU^A 237 23.16 -0.23 135.03 23.13 -1.19 135.28 22.25 -0.27 132.66 21.77 -1.38 132.78 23.33 0.24 133.64 24.68 -0.15 133.15 3 0 12.38-999 ?-999 ?-999 ? O3 GOL A 350 mGLU^A 238 21.84 0.59 131.75 22.25 1.49 131.85 21.38 0.94 129.43 21.69 2.11 129.43 20.90 0.26 130.70 19.53 0.86 130.99 2 0 8.66-999 ?-999 ?-999 ? O3 GOL A 350 mVAL^A 239 21.39 0.20 128.33 21.08 -0.74 128.48 20.61 1.17 126.28 19.69 0.40 126.05 21.82 0.70 127.04 22.43 -0.41 126.19 3 0 6.22-999 ?-999 ?-999 ? O3 GOL A 350 mHIS^A 240 20.64 2.42 125.86 21.44 2.94 126.16 20.08 3.56 123.76 21.00 4.36 123.80 19.56 2.98 125.04 18.83 4.04 125.81 3 0 -3.61-999 ?-999 ?-999 ? O3 GOL A 350s mGLU^A 241 19.50 3.14 122.64 18.81 2.43 122.78 18.97 4.85 120.96 17.77 4.78 121.13 19.83 3.67 121.32 19.57 2.62 120.28 2 0 -3.94-999 ?-999 ?-999 ? O3 GOL A 350s mHIS^A 242 19.57 5.92 120.47 20.56 5.81 120.40 19.30 7.58 118.68 20.37 7.18 118.23 18.85 7.14 120.06 19.14 8.28 121.04 3 0 6.30-999 ?-999 ?-999 ? C3 GOL A 350 mGLU^A 243 18.52 8.41 118.01 17.67 8.67 118.48 19.05 7.78 115.67 20.11 7.60 115.07 18.90 8.90 116.70 20.21 9.66 116.78 2 0 8.42-999 ?-999 ?-999 ? O1 GOL B 2 mMETA 244 17.96 7.07 115.44 17.18 7.29 116.03 17.91 6.67 113.06 17.02 7.48 112.74 17.93 6.06 114.43 16.68 5.20 114.57 2 0 9.38-999 ?-999 ?-999 ? C3 GOL A 350 mALA^A 245 18.84 6.20 112.23 19.38 5.45 112.63 17.85 6.57 110.03 17.10 5.63 110.15 19.08 6.69 110.89 20.22 5.91 110.27 2 0 13.06-999 ?-999 ?-999 ? C3 GOL A 350 mLYS^A 246 17.68 7.56 109.16 18.35 8.29 109.26 17.07 6.93 106.86 17.80 7.52 106.10 16.61 7.58 108.15 16.29 9.03 107.82 2 0 15.40-999 ?-999 ?-999 ? O1 GOL B 2 mGLU^A 247 16.65 5.71 106.60 15.92 5.37 107.20 16.75 5.51 104.17 17.51 5.62 103.23 17.23 4.96 105.50 16.97 3.44 105.63 2 0 17.52-999 ?-999 ?-999 ? C3 GOL A 350 mASN^A 248 15.49 5.87 104.07 14.95 5.80 104.91 15.80 7.55 102.33 16.25 7.65 101.21 15.02 6.33 102.78 13.55 6.68 102.85 2 0 20.44-999 ?-999 ?-999 ? C3 GOL A 350 mLEU^A 249 15.97 8.47 103.24 15.56 8.28 104.14 18.14 9.30 102.55 18.78 10.04 101.83 16.70 9.66 102.94 16.68 10.55 104.15 3 0 20.49-999 ?-999 ?-999 ? O1 GOL B 2 mLEU^A 250 18.67 8.21 103.06 18.11 7.76 103.76 19.88 7.05 101.24 20.77 7.18 100.42 19.96 7.75 102.61 20.55 6.76 103.61 3 0 21.27-999 ?-999 ?-999 ? C3 GOL A 350 mILE^A 251 18.84 6.26 101.00 18.18 6.21 101.75 18.43 6.49 98.63 19.00 6.37 97.56 18.70 5.53 99.76 17.49 4.64 99.78 3 0 23.40-999 ?-999 ?-999 ? C3 GOL A 350 mGLU^A 252 17.53 7.45 98.87 17.12 7.41 99.78 18.36 9.43 97.69 18.72 9.80 96.60 17.21 8.47 97.86 16.00 9.28 98.28 2 0 25.58-999 ?-999 ?-999 ? O1 GOL B 2 mGLY^A 253 18.95 9.83 98.79 18.58 9.46 99.64 21.19 10.22 97.89 21.90 11.01 97.27 20.05 10.73 98.73-999.99-999.99-999.99 1 0 25.37-999 ?-999 ?-999 ? O1 GOL B 2 mARG^A 254 21.41 8.92 97.91 20.82 8.39 98.51 22.18 8.61 95.63 23.06 9.03 94.92 22.46 8.37 97.08 22.60 6.87 97.29 2 0 24.06-999 ?-999 ?-999 ? O2 PO4 A 1 mASN^A 255 20.99 8.31 95.17 20.36 7.88 95.82 20.75 10.12 93.48 21.27 10.52 92.46 20.69 8.61 93.78 19.32 8.07 93.37 2 0 24.30-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 256 20.20 10.94 94.39 19.76 10.48 95.16 21.64 12.86 94.08 21.91 13.80 93.37 20.23 12.36 94.25 19.64 12.97 95.44 2 0 24.70-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 257 22.56 12.25 94.81 22.20 11.48 95.35 24.49 12.46 93.39 25.16 13.30 92.84 23.96 12.67 94.79 24.80 11.91 95.81 2 0 21.47-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 258 24.18 11.31 92.84 23.55 10.75 93.37 24.22 11.84 90.49 24.98 12.15 89.59 24.69 10.91 91.57 24.19 9.55 91.29 2 0 19.63-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL^A 259 22.96 12.26 90.60 22.50 11.91 91.41 22.95 14.53 89.76 23.11 15.26 88.76 22.32 13.14 89.64 20.82 13.23 89.93 3 0 21.50-999 ?-999 ?-999 ? O2 PO4 A 1 mASP^A 260 23.33 14.90 90.98 23.09 14.26 91.72 25.36 16.11 90.55 25.78 17.12 89.98 24.01 16.15 91.20 24.08 16.50 92.68 2 0 20.62-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL^A 261 26.02 14.97 90.59 25.55 14.24 91.09 27.19 14.98 88.46 27.95 15.74 87.85 27.33 14.80 89.96 27.97 13.41 90.27 3 0 16.90-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 262 26.21 14.30 87.87 25.69 13.69 88.48 25.74 15.92 86.11 26.25 16.41 85.17 25.95 14.46 86.43 24.79 13.67 85.99 2 0 17.68-999 ?-999 ?-999 ? O2 PO4 A 1 mARG^A 263 24.99 16.63 86.92 24.66 16.14 87.73 25.92 18.79 86.58 26.13 19.54 85.69 24.68 18.01 86.62 23.77 18.61 87.68 2 0 19.76-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 264 26.74 18.62 87.60 26.43 17.96 88.28 28.89 19.03 86.50 29.64 19.86 86.10 27.99 19.34 87.68 28.71 19.00 88.99 2 0 17.29-999 ?-999 ?-999 ? O2 PO4 A 1 mMETA 265 28.84 17.83 85.98 28.11 17.24 86.32 29.21 17.50 83.60 29.81 17.08 82.62 29.80 17.45 84.97 30.32 16.09 85.30 2 0 14.77-999 ?-999 ?-999 ? O2 PO4 A 1 mASN^A 266 28.02 18.08 83.54 27.61 18.30 84.43 27.08 17.13 81.52 27.24 17.11 80.32 27.38 18.37 82.30 28.29 19.27 81.49 2 0 17.68-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL^A 267 26.63 16.08 82.18 26.57 16.21 83.17 24.82 14.54 81.91 24.37 14.93 82.95 26.25 14.88 81.50 27.18 13.77 81.90 3 0 17.95-999 ?-999 ?-999 ? O2 PO4 A 1 mPRO^A 268 24.06 13.88 81.07 24.43 13.71 80.16 22.83 12.37 82.57 23.59 11.42 82.44 22.77 13.45 81.52 22.17 12.85 80.26 3 0 21.14-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 269 21.99 12.47 83.57 21.36 13.25 83.54 21.81 10.05 84.08 22.32 9.15 84.65 22.03 11.48 84.61 21.03 11.82 85.69 2 0 21.42-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 270 21.09 9.83 82.98 20.72 10.67 82.57 22.18 7.87 81.98 22.31 6.65 81.95 20.88 8.48 82.44 19.91 8.48 81.30 2 0 23.01-999 ?-999 ?-999 ? O2 PO4 A 1 mPHE^A 271 23.15 8.70 81.61 22.93 9.67 81.73 25.26 7.62 82.12 25.98 6.68 81.83 24.41 8.21 81.08 25.17 9.31 80.36 3 0 19.89-999 ?-999 ?-999 ? O2 PO4 A 1 mILE^A 272 25.22 8.16 83.33 24.67 9.00 83.41 25.01 6.67 85.25 25.33 6.32 86.34 25.92 7.54 84.43 26.66 8.55 85.27 3 0 18.04-999 ?-999 ?-999 ? O2 PO4 A 1 mASP^A 273 23.87 6.32 84.69 23.69 6.81 83.84 22.27 5.72 86.54 21.90 4.88 87.32 22.96 5.33 85.24 23.69 3.98 85.36 2 0 21.44-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^A 274 22.10 7.02 86.72 22.52 7.58 86.01 19.95 7.55 87.35 19.71 7.35 86.19 21.37 7.58 87.81 21.81 8.94 88.05 2 0 22.53-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR^A 275 19.01 7.72 88.26 19.35 8.00 89.16 16.84 8.83 88.01 17.05 9.67 88.86 17.60 7.53 87.98 17.02 6.60 89.05 2 0 26.25-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL^A 276 15.92 8.99 87.08 15.89 8.27 86.39 13.60 9.73 86.92 13.20 9.40 85.81 15.05 10.16 87.09 15.40 11.09 85.94 3 0 28.44-999 ?-999 ?-999 ? O2 PO4 A 1 mGLY^A 277 12.83 9.72 88.00 13.30 10.03 88.82 10.83 8.97 86.54 9.73 9.44 86.20 11.41 9.29 87.94-999.99-999.99-999.99 1 0 32.17-999 ?-999 ?-999 ? O2 PO4 A 1 mGLN^A 284 17.32 3.80 72.74 16.62 3.29 73.25 19.51 3.67 71.55 20.02 2.84 72.29 18.33 4.54 72.01 18.85 5.68 72.89 2 0 29.50-999 ?-999 ?-999 ? O2 PO4 A 1 mASN^A 285 19.98 3.92 70.34 19.44 4.61 69.85 22.48 4.00 69.97 22.48 5.20 70.10 21.18 3.23 69.79 21.01 2.84 68.30 2 0 28.66-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^A 286 23.58 3.28 69.95 23.46 2.31 69.75 25.00 5.21 69.48 25.44 6.20 70.05 24.85 3.89 70.22 25.97 2.97 69.82 2 0 25.38-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^A 287 24.61 5.24 68.22 24.22 4.39 67.86 24.06 7.64 68.09 24.69 8.65 68.28 24.76 6.45 67.45 24.28 6.24 66.07 2 0 26.64-999 ?-999 ?-999 ? O2 PO4 C 2 mSER^A 288 22.78 7.53 68.45 22.36 6.66 68.18 22.74 9.10 70.47 22.75 10.30 70.75 22.08 8.61 69.19 20.73 8.12 69.61 2 0 27.19-999 ?-999 ?-999 ? O2 PO4 A 1 mARG^A 289 23.26 8.18 71.26 23.22 7.24 70.93 25.09 9.34 72.32 25.36 10.26 73.06 23.84 8.55 72.52 24.19 7.31 73.29 2 0 23.84-999 ?-999 ?-999 ? O2 PO4 A 1 mMETA 290 25.88 8.93 71.34 25.56 8.14 70.82 26.79 11.04 70.70 27.41 12.00 71.18 27.11 9.60 71.07 27.84 8.92 69.93 2 0 22.04-999 ?-999 ?-999 ? O2 PO4 A 1 mILE^A 291 25.77 11.18 69.87 25.32 10.32 69.61 24.83 13.29 70.53 25.09 14.49 70.64 25.36 12.46 69.39 24.26 12.29 68.36 3 0 24.37-999 ?-999 ?-999 ? O2 PO4 A 1 mGLU^A 292 24.05 12.64 71.36 23.84 11.70 71.10 24.72 13.65 73.44 24.82 14.78 73.92 23.55 13.25 72.54 22.65 12.21 73.18 2 0 23.90-999 ?-999 ?-999 ? O2 PO4 A 1 mLEU^A 293 25.66 12.75 73.64 25.54 11.89 73.14 27.60 14.15 74.00 28.11 14.97 74.75 26.75 13.03 74.54 27.61 11.80 74.76 3 0 20.12-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL^A 294 27.75 14.20 72.69 27.24 13.49 72.20 27.93 16.58 72.07 28.55 17.54 72.41 28.59 15.22 72.06 28.93 14.80 70.59 3 0 20.47-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR^A 295 26.67 16.64 71.68 26.25 15.74 71.58 25.92 18.75 72.70 26.24 19.94 72.67 25.98 17.93 71.45 24.57 17.68 70.95 2 0 23.37-999 ?-999 ?-999 ? O2 PO4 A 1 mPHE^A 296 25.53 18.12 73.81 25.29 17.16 73.69 26.65 18.51 75.97 27.17 19.41 76.66 25.46 18.84 75.07 24.15 18.56 75.77 3 0 22.04-999 ?-999 ?-999 ? O1 SO4 B 4 mGLY^A 297 27.11 17.26 75.96 26.65 16.65 75.32 29.58 17.51 76.59 30.16 18.20 77.40 28.21 16.89 76.86-999.99-999.99-999.99 1 0 18.34-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL^A 298 30.04 17.29 75.39 29.36 17.00 74.72 31.71 18.67 74.20 32.81 19.17 74.21 31.42 17.48 75.10 31.92 16.16 74.46 3 0 17.03-999 ?-999 ?-999 ? O2 PO4 A 1 mGLU^A 299 30.75 19.13 73.42 29.88 18.66 73.52 31.47 21.53 73.24 32.15 22.34 72.67 31.02 20.25 72.52 29.82 20.56 71.63 2 0 19.42-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^A 300 31.03 21.73 74.46 30.39 21.07 74.84 33.04 22.83 75.37 33.71 23.84 75.23 31.53 22.89 75.15 30.75 22.88 76.47 3 0 15.97-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^A 301 33.59 21.67 75.68 32.97 20.90 75.80 35.69 21.79 74.49 36.63 22.54 74.34 35.03 21.62 75.82 35.47 20.34 76.48 3 0 16.21-999 ?-999 ?-999 ? O1 SO4 B 4 mMETA 302 35.18 21.10 73.50 34.34 20.59 73.72 35.85 22.50 71.74 36.86 22.94 71.19 35.80 21.08 72.24 34.99 20.22 71.30 2 0 18.00-999 ?-999 ?-999 ? O1 SO4 B 4 mSER^A 303 34.77 23.24 71.95 34.02 22.76 72.41 35.80 25.45 72.22 36.48 26.22 71.59 34.72 24.62 71.52 33.34 25.20 71.76 2 0 15.44-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^A 304 35.98 25.28 73.52 35.35 24.63 73.95 38.44 25.67 73.69 39.29 26.54 73.58 37.04 26.00 74.22 36.99 25.69 75.66 2 0 12.73-999 ?-999 ?-999 ? O1 SO4 B 4 mILE^A 305 38.68 24.39 73.44 37.91 23.78 73.60 40.17 24.41 71.57 41.26 24.81 71.20 39.97 23.94 72.97 40.07 22.44 73.02 3 0 15.49-999 ?-999 ?-999 ? O1 SO4 B 4 mGLU^A 306 39.13 24.33 70.76 38.33 23.89 71.16 39.56 26.33 69.35 40.41 26.73 68.60 39.19 24.84 69.39 37.85 24.69 68.73 2 0 16.70-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^A 307 38.89 27.13 70.16 38.17 26.66 70.67 40.67 28.85 70.54 41.24 29.78 69.96 39.19 28.57 70.29 38.36 29.18 71.42 2 0 13.51-999 ?-999 ?-999 ? O1 SO4 B 4 mARG^A 308 41.30 28.09 71.40 40.76 27.36 71.82 43.53 27.94 70.50 44.43 28.65 70.08 42.68 28.34 71.70 43.11 27.57 72.93 2 0 13.79-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^A 309 43.23 26.79 69.94 42.41 26.33 70.28 43.97 27.15 67.69 44.92 27.25 66.89 44.06 26.27 68.91 43.65 24.87 68.60 3 0 17.49-999 ?-999 ?-999 ? O1 SO4 B 4 mASN^A 310 42.86 27.84 67.55 42.18 27.71 68.27 43.27 30.11 66.59 42.66 31.11 66.27 42.70 28.71 66.39 41.24 28.75 65.93 2 0 17.46-999 ?-999 ?-999 ? O1 SO4 B 4 mGLN^A 311 44.50 30.16 67.05 44.91 29.28 67.27 46.48 31.35 66.47 47.03 30.27 66.22 45.15 31.41 67.21 45.39 31.68 68.68 2 0 16.76-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^A 312 47.01 32.52 66.13 46.55 33.32 66.51 49.35 31.93 65.85 50.14 31.44 65.08 48.14 32.61 65.29 48.36 34.10 65.22 3 0 19.58-999 ?-999 ?-999 ? O1 SO4 B 4 mASP^A 313 49.53 31.90 67.16 48.85 32.37 67.72 50.58 29.72 67.29 51.56 29.10 66.93 50.69 31.17 67.65 50.98 31.35 69.15 2 0 19.94-999 ?-999 ?-999 ? O1 SO4 B 4 mMETA 314 49.37 29.18 67.30 48.63 29.82 67.52 48.92 27.40 65.56 49.48 26.44 65.04 49.19 27.76 67.02 48.08 27.22 67.89 2 0 20.64-999 ?-999 ?-999 ? O1 SO4 B 4 mHIS^A 315 48.04 28.16 64.92 47.77 28.98 65.43 47.40 29.04 62.68 46.43 29.81 62.70 47.52 27.82 63.60 46.16 27.14 63.72 3 0 22.12-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^A 316 48.41 29.19 61.84 49.05 28.42 61.83 47.35 30.65 60.10 46.94 31.81 59.92 48.55 30.38 61.02 49.83 30.26 60.21 2 0 23.78-999 ?-999 ?-999 ? O1 SO4 B 4 mASP^A 317 46.78 29.59 59.53 47.11 28.70 59.85 44.35 29.66 59.12 43.39 29.32 58.42 45.75 29.76 58.52 45.93 28.74 57.40 2 0 24.87-999 ?-999 ?-999 ? O1 SO4 B 4 mHIS^A 318 44.25 29.99 60.39 45.07 30.39 60.78 41.85 30.61 60.65 40.69 30.24 60.80 43.01 29.77 61.14 43.26 30.07 62.61 3 0 21.62-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^A 319 42.16 31.77 60.09 43.15 31.93 60.03 40.42 32.03 58.46 39.20 31.90 58.45 41.14 32.69 59.62 41.76 34.05 59.17 3 0 21.77-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^A 320 41.22 31.58 57.50 42.19 31.73 57.68 40.35 29.46 56.52 39.27 29.04 56.15 40.73 30.92 56.29 41.78 31.02 55.19 2 0 25.28-999 ?-999 ?-999 ? O1 SO4 B 4 mASN^A 321 41.25 28.70 57.14 42.05 29.21 57.45 41.18 26.79 58.78 42.18 26.19 59.19 41.08 27.24 57.34 42.14 26.48 56.54 2 0 25.52-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^A 322 40.13 27.04 59.55 39.34 27.42 59.07 40.20 25.27 61.28 39.69 24.47 60.51 40.16 26.75 60.97 38.83 27.34 61.46 3 0 22.33-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^A 323 40.80 24.97 62.43 41.18 25.77 62.88 39.65 23.32 63.76 39.16 24.12 64.58 40.91 23.65 63.01 42.06 23.67 64.00 3 0 22.44-999 ?-999 ?-999 ? O1 SO4 B 4 mLYS^A 324 39.10 22.14 63.49 39.62 21.57 62.86 37.98 20.31 64.60 38.76 19.52 64.05 37.83 21.75 64.11 36.69 21.93 63.09 2 0 22.44-999 ?-999 ?-999 ? O1 SO4 B 4 mPHE^A 325 37.27 19.97 65.67 36.85 20.73 66.16 36.22 17.93 65.06 35.34 18.61 64.53 37.16 18.56 66.05 36.59 18.37 67.45 3 0 21.69-999 ?-999 ?-999 ? O2 PO4 C 2 mASP^A 326 36.35 16.63 64.86 37.05 16.19 65.41 34.76 14.79 64.51 35.07 13.64 64.33 35.54 15.94 63.89 36.46 15.40 62.82 2 0 23.06-999 ?-999 ?-999 ? O2 PO4 C 2 mPRO^A 327 33.69 15.10 65.22 33.47 16.07 65.22 32.27 13.10 64.98 31.93 11.98 65.39 32.93 14.10 65.92 31.84 14.94 66.60 3 0 22.35-999 ?-999 ?-999 ? O2 PO4 C 2 mALA^A 328 32.06 13.50 63.72 32.29 14.46 63.53 32.46 11.35 62.64 31.99 10.26 62.33 31.53 12.58 62.74 31.37 13.22 61.43 2 0 25.30-999 ?-999 ?-999 ? O2 PO4 C 2 mALA^A 329 33.76 11.51 62.93 34.06 12.44 63.13 34.20 9.35 63.97 34.30 8.14 63.73 34.63 10.35 62.92 36.09 10.73 63.13 2 0 23.10-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^A 330 33.72 9.84 65.12 33.69 10.83 65.18 32.14 8.05 65.70 32.06 6.87 66.02 33.29 8.92 66.18 32.82 9.66 67.42 3 0 21.13-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^A 331 31.24 8.63 64.94 31.40 9.61 64.78 30.47 6.91 63.29 29.85 5.86 63.15 30.12 7.89 64.40 29.07 8.88 63.92 3 0 24.54-999 ?-999 ?-999 ? O2 PO4 C 2 mASP^A 332 31.43 7.28 62.46 31.75 8.21 62.61 32.65 5.16 62.00 32.66 4.08 61.40 31.96 6.38 61.41 33.00 7.12 60.56 2 0 25.78-999 ?-999 ?-999 ? O2 PO4 C 2 mALA^A 333 33.28 5.36 63.15 33.25 6.29 63.50 32.92 3.20 64.21 33.25 2.00 64.16 33.94 4.28 63.81 34.66 4.80 65.03 2 0 22.95-999 ?-999 ?-999 ? O2 PO4 C 2 mILE^A 334 31.70 3.63 64.60 31.56 4.62 64.55 30.47 1.70 63.96 30.14 2.10 62.85 30.69 2.69 65.06 29.34 3.34 65.38 3 0 24.28-999 ?-999 ?-999 ? O2 PO4 C 2 mPRO^A 335 30.66 0.40 64.24 30.99 0.21 65.16 28.92 -0.66 62.82 28.12 0.00 63.46 30.39 -0.65 63.26 30.71 -1.91 64.03 3 0 26.71-999 ?-999 ?-999 ? O2 PO4 C 2 mTHR^A 336 28.57 -1.40 61.76 29.32 -1.96 61.41 26.28 -2.66 61.36 26.72 -3.81 61.21 27.17 -1.38 61.19 27.18 -0.93 59.68 2 0 30.42-999 ?-999 ?-999 ? O2 PO4 C 2 mGLU^B 45 24.46 33.25 105.81 24.20 34.05 106.36 24.11 32.00 103.61 23.97 30.94 102.97 24.84 32.03 104.99 24.57 30.71 105.80 2 0 25.33-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 46 23.65 33.19 103.19 23.87 33.96 103.78 23.80 33.12 100.82 25.01 33.23 100.96 22.87 33.34 101.99 22.28 34.70 101.92 2 0 23.46-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 47 23.23 32.76 99.68 22.25 32.60 99.73 23.84 33.93 97.76 22.78 34.19 97.19 24.01 32.62 98.48 23.51 31.47 97.61 3 0 20.15-999 ?-999 ?-999 ? O2 SO4 B 4 mTHR^B 48 24.86 34.78 97.81 25.67 34.44 98.28 25.71 36.31 96.09 25.59 37.28 95.40 24.76 36.11 97.23 25.04 37.21 98.27 2 0 18.18-999 ?-999 ?-999 ? O2 SO4 B 4 mTHR^B 49 26.67 35.40 95.90 26.64 34.62 96.52 27.59 34.46 93.86 27.05 33.39 94.11 27.66 35.56 94.87 29.04 35.60 95.46 2 0 14.65-999 ?-999 ?-999 ? O2 SO4 B 4 mARG^B 50 28.16 34.73 92.69 28.56 35.64 92.63 28.92 32.53 92.00 28.47 31.39 91.81 28.20 33.78 91.60 28.94 34.42 90.49 2 0 12.11-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 51 30.10 32.73 92.57 30.38 33.69 92.60 29.98 30.68 93.91 29.99 29.45 93.74 30.87 31.60 93.10 32.04 32.09 93.95 2 0 12.80-999 ?-999 ?-999 ? O2 SO4 B 4 mGLU^B 52 29.22 31.27 94.83 29.26 32.27 94.86 27.36 29.76 94.85 27.13 28.58 95.01 28.42 30.45 95.70 27.78 31.26 96.80 2 0 16.38-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 53 26.73 30.50 93.94 27.02 31.46 93.90 26.21 28.72 92.32 25.52 27.69 92.22 25.69 29.90 93.09 25.13 30.85 92.11 2 0 16.16-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 54 27.42 28.84 91.79 27.93 29.67 92.01 28.27 26.56 91.68 28.53 25.55 91.00 27.93 27.80 90.95 29.13 28.28 90.18 3 0 14.75-999 ?-999 ?-999 ? O2 SO4 B 4 mTHR^B 55 28.24 26.57 93.03 28.11 27.47 93.43 27.12 24.46 93.90 27.17 23.38 94.47 28.39 25.31 93.80 28.90 25.53 95.24 2 0 17.89-999 ?-999 ?-999 ? O2 SO4 B 4 mILE^B 56 26.01 24.94 93.37 26.10 25.87 93.01 24.69 23.52 91.97 24.66 24.20 90.93 24.76 24.18 93.32 23.54 25.11 93.47 3 0 20.07-999 ?-999 ?-999 ? O2 SO4 B 4 mPRO^B 57 24.74 22.20 91.95 24.65 21.72 92.82 23.86 21.93 89.65 24.16 22.09 88.54 24.91 21.58 90.65 24.91 20.11 91.00 3 0 20.62-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 58 22.61 22.03 90.04 22.46 21.80 91.00 21.92 23.82 88.50 21.68 24.06 87.35 21.58 22.45 89.11 20.29 22.56 89.83 2 0 21.40-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 59 22.47 24.73 89.30 22.68 24.43 90.23 23.80 25.90 87.79 23.69 26.47 86.69 22.73 26.05 88.82 23.17 26.98 89.91 3 0 18.15-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 60 24.81 25.12 88.11 24.74 24.68 89.01 25.49 24.31 85.95 25.83 24.73 84.93 25.93 24.96 87.19 27.07 24.19 87.83 3 0 16.31-999 ?-999 ?-999 ? O2 SO4 B 4 mARG^B 61 24.66 23.30 86.04 24.36 23.09 86.97 23.42 23.47 83.94 23.63 23.52 82.75 24.26 22.57 84.86 23.49 21.33 85.26 2 0 18.70-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 62 22.47 24.21 84.51 22.37 24.05 85.49 22.53 26.23 83.10 22.41 26.51 81.90 21.67 25.16 83.74 20.64 25.81 84.59 2 0 18.49-999 ?-999 ?-999 ? O2 SO4 B 4 mARG^B 63 23.40 26.83 83.90 23.36 26.56 84.87 25.13 27.31 82.18 25.32 28.06 81.24 24.33 27.80 83.39 25.23 28.26 84.48 2 0 14.74-999 ?-999 ?-999 ? O2 SO4 B 4 mASN^B 64 25.57 26.08 82.11 25.37 25.49 82.90 25.39 25.44 79.76 25.69 25.79 78.67 26.28 25.68 80.93 27.05 24.44 81.20 2 0 14.98-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 65 24.28 24.81 79.97 24.13 24.46 80.90 23.12 26.04 78.30 23.04 26.17 77.10 23.36 24.67 78.89 22.08 24.12 79.42 3 0 17.96-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 66 23.00 27.06 79.14 23.17 26.84 80.09 23.79 29.22 78.10 23.75 29.65 76.94 22.64 28.40 78.65 22.00 29.22 79.75 3 0 16.19-999 ?-999 ?-999 ? O2 SO4 B 4 mSER^B 67 24.77 29.50 78.93 24.62 29.18 79.87 26.76 29.58 77.36 27.24 30.22 76.47 25.96 30.24 78.49 26.93 30.39 79.63 2 0 12.62-999 ?-999 ?-999 ? O2 SO4 B 4 mTHR^B 68 26.95 28.30 77.46 26.48 27.89 78.24 27.17 27.65 75.11 27.89 27.83 74.13 27.77 27.57 76.50 27.92 26.13 77.00 2 0 13.56-999 ?-999 ?-999 ? O1 SO4 B 4 mTHR^B 69 25.85 27.54 75.04 25.39 27.46 75.92 25.28 28.84 73.12 25.54 28.92 71.95 25.17 27.53 73.76 23.70 27.15 73.91 2 0 16.33-999 ?-999 ?-999 ? O1 SO4 B 4 mVAL^B 70 25.12 29.90 73.88 24.89 29.72 74.84 26.68 31.35 72.72 26.83 31.68 71.56 25.28 31.21 73.29 25.02 32.35 74.23 3 0 14.62-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 71 27.70 31.07 73.52 27.45 30.77 74.45 29.32 30.33 71.83 30.06 30.68 70.98 29.07 31.20 73.04 30.07 30.91 74.14 2 0 12.09-999 ?-999 ?-999 ? O1 SO4 B 4 mARG^B 72 28.64 29.23 71.73 28.00 29.04 72.48 28.21 28.91 69.31 28.65 28.58 68.22 28.85 28.38 70.58 28.37 26.95 70.89 2 0 15.27-999 ?-999 ?-999 ? O1 SO4 B 4 mTHR^B 73 27.19 29.73 69.42 26.98 30.08 70.33 26.98 31.30 67.57 27.25 32.26 68.24 26.46 30.04 68.22 24.92 29.98 68.43 2 0 17.37-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 74 27.17 31.28 66.27 26.85 30.45 65.81 26.88 33.54 65.36 25.68 33.33 65.33 27.83 32.43 65.61 28.29 31.86 64.25 3 0 17.85-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 75 27.45 34.72 65.14 28.44 34.71 65.31 26.85 36.04 63.21 27.87 35.74 62.63 26.73 35.91 64.71 27.29 37.14 65.39 3 0 18.61-999 ?-999 ?-999 ? O1 SO4 B 4 mVAL^B 76 25.79 36.52 62.58 25.13 36.99 63.15 24.92 37.53 60.57 24.21 38.24 61.25 25.65 36.34 61.16 24.97 34.97 60.91 3 0 22.19-999 ?-999 ?-999 ? O1 SO4 B 4 mCYH^B 77 25.05 37.75 59.28 25.40 36.97 58.76 24.62 38.88 57.22 25.40 38.17 56.63 24.70 39.01 58.71 25.85 39.94 59.02 2 0 24.85-999 ?-999 ?-999 ? O1 SO4 B 4 mASP^B 78 23.70 39.60 56.60 23.01 40.00 57.19 24.64 40.94 54.94 24.58 41.90 55.65 23.73 39.77 55.17 22.35 40.11 54.69 2 0 28.48-999 ?-999 ?-999 ? O1 SO4 B 4 mGLY^B 79 25.49 40.88 53.95 25.40 40.07 53.36 27.49 41.90 54.90 27.47 40.97 55.70 26.47 41.95 53.78-999.99-999.99-999.99 1 0 28.94-999 ?-999 ?-999 ? O1 SO4 B 4 mTHR^B 80 28.37 42.89 54.96 28.09 43.73 54.49 29.53 42.69 57.15 29.00 43.60 57.79 29.65 42.73 55.66 30.69 43.85 55.35 2 0 26.35-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 81 30.08 41.63 57.69 30.50 41.01 57.02 30.96 42.43 59.77 32.08 42.64 59.32 30.09 41.38 59.11 30.75 40.03 59.34 3 0 22.71-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 82 30.45 43.07 60.84 29.50 42.84 61.06 32.52 43.38 62.08 32.49 42.23 62.50 31.24 44.03 61.61 30.37 44.31 62.81 3 0 20.78-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 83 33.65 44.10 61.99 33.50 45.04 61.69 35.16 43.05 63.69 36.04 42.22 63.89 34.97 43.56 62.27 35.86 44.77 62.09 3 0 19.36-999 ?-999 ?-999 ? O1 SO4 B 4 mPHE^B 84 34.38 43.55 64.67 33.72 44.24 64.36 33.95 41.69 66.28 34.16 41.09 67.32 34.50 43.09 66.06 33.82 44.07 67.03 3 0 15.73-999 ?-999 ?-999 ? O1 SO4 B 4 mVAL^B 85 33.22 41.17 65.32 33.13 41.72 64.49 33.66 38.80 65.61 33.65 38.03 66.53 32.61 39.89 65.52 31.59 39.60 64.45 3 0 15.70-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 86 34.58 38.73 64.66 34.57 39.43 63.95 36.74 37.96 65.61 37.56 37.06 65.89 35.53 37.63 64.75 35.96 37.44 63.30 3 0 15.74-999 ?-999 ?-999 ? O1 SO4 B 4 mVAL^B 87 36.87 39.22 66.04 36.10 39.81 65.82 37.76 40.30 68.12 37.17 41.37 68.21 38.05 39.67 66.76 38.85 40.66 65.91 3 0 14.00-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 88 38.22 39.63 69.17 38.56 38.71 68.97 39.57 40.89 70.73 39.76 42.06 70.35 38.22 40.22 70.49 37.95 39.17 71.52 2 0 10.56-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 89 40.51 40.15 71.32 40.25 39.20 71.50 42.83 40.36 70.58 43.03 39.17 70.28 41.82 40.70 71.67 42.31 40.17 73.00 2 0 10.84-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 90 43.49 41.39 70.02 43.28 42.28 70.43 45.67 40.38 69.23 46.59 40.32 68.39 44.43 41.21 68.91 44.82 42.66 68.54 3 0 14.55-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 94 48.52 41.64 74.89 48.32 41.92 73.95 48.13 39.89 76.56 48.64 38.84 76.16 48.81 41.23 76.26 48.39 42.33 77.27 2 0 13.15-999 ?-999 ?-999 ? O4 SO4 B 4 mTHR^B 95 46.96 39.93 77.23 46.71 40.84 77.55 45.04 38.53 76.39 44.11 39.34 76.30 46.14 38.71 77.46 45.51 38.68 78.90 2 0 9.80-999 ?-999 ?-999 ? O3 SO4 B 4 mMETB 96 45.17 37.49 75.57 45.98 36.93 75.73 42.89 36.72 75.19 42.92 36.01 76.20 44.17 37.21 74.53 44.64 36.17 73.49 2 0 9.62-999 ?-999 ?-999 ? O1 SO4 B 4 mGLN^B 97 41.78 37.15 74.61 41.90 37.85 73.91 39.92 36.18 73.67 39.78 36.96 72.73 40.52 36.63 74.97 39.71 37.71 75.67 2 0 -6.76-999 ?-999 ?-999 ? O1 SO4 B 4s mTHR^B 98 39.61 34.90 73.60 39.87 34.38 74.41 37.52 34.85 72.32 36.86 35.13 73.32 38.96 34.33 72.44 38.88 32.82 72.54 2 0 8.80-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 99 37.02 34.97 71.08 37.66 34.78 70.34 34.70 34.49 71.69 33.76 34.99 72.27 35.63 35.36 70.89 35.43 35.16 69.39 3 0 9.76-999 ?-999 ?-999 ? O1 SO4 B 4 mPHE^B 100 35.00 33.20 71.74 35.83 32.96 71.22 34.11 32.71 73.89 33.03 32.90 74.40 34.20 32.23 72.48 34.87 30.87 72.43 3 0 9.63-999 ?-999 ?-999 ? O1 SO4 B 4 mHIS^B 101 35.26 32.95 74.50 36.08 32.76 73.95 34.59 34.77 76.05 34.04 35.00 77.09 35.28 33.44 75.87 36.69 33.58 76.38 3 0 -6.00-999 ?-999 ?-999 ? O1 SO4 B 4s mARG^B 102 34.61 35.63 75.05 35.09 35.31 74.23 32.47 36.71 75.30 31.83 37.30 76.14 33.97 36.92 75.16 34.31 37.78 73.94 2 0 5.90-999 ?-999 ?-999 ? O1 SO4 B 4 mMETB 103 31.93 35.82 74.49 32.56 35.34 73.88 30.10 34.91 75.79 29.14 35.28 76.45 30.50 35.62 74.52 30.05 34.82 73.31 2 0 8.62-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 104 30.85 33.87 76.11 31.61 33.70 75.49 30.55 33.96 78.47 29.67 33.88 79.31 30.56 33.06 77.27 31.63 31.99 77.42 3 0 7.92-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 105 31.55 34.82 78.55 32.17 34.78 77.77 30.49 36.68 79.80 29.95 36.98 80.85 31.68 35.72 79.71 33.03 36.51 79.69 2 0 -5.11-999 ?-999 ?-999 ? O2 SO4 B 4s mTHR^B 106 30.13 37.16 78.64 30.66 36.82 77.87 27.76 37.41 78.88 26.95 37.97 79.61 29.05 38.08 78.49 28.97 38.53 77.04 2 0 7.75-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 107 27.56 36.21 78.38 28.30 35.87 77.80 26.23 35.22 80.20 25.15 35.31 80.73 26.34 35.46 78.67 26.27 34.14 77.84 2 0 10.20-999 ?-999 ?-999 ? O2 SO4 B 4 mASP^B 108 27.33 34.97 80.90 28.18 34.94 80.38 26.91 36.03 83.03 26.23 35.99 84.03 27.25 34.78 82.32 28.60 34.42 82.88 2 0 8.68-999 ?-999 ?-999 ? O2 SO4 B 4 mASP^B 109 27.45 37.15 82.58 28.02 37.05 81.76 25.76 38.78 83.21 25.17 39.28 84.17 27.24 38.42 83.25 28.04 39.51 82.56 2 0 8.40-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 110 25.16 38.54 82.06 25.71 38.05 81.39 22.86 38.14 82.63 21.85 38.61 83.07 23.82 38.97 81.85 23.51 38.85 80.36 3 0 11.86-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 111 23.17 36.88 82.75 23.99 36.62 82.23 22.44 36.20 85.04 21.39 36.32 85.70 22.40 35.94 83.53 23.02 34.61 83.28 3 0 13.25-999 ?-999 ?-999 ? O2 SO4 B 4 mPHE^B 112 23.65 36.30 85.57 24.41 36.21 84.92 23.65 37.90 87.45 23.06 38.10 88.48 23.84 36.52 86.99 25.20 36.05 87.44 3 0 12.51-999 ?-999 ?-999 ? O2 SO4 B 4 mASN^B 113 24.17 38.88 86.73 24.65 38.57 85.90 23.12 41.16 86.30 22.83 42.26 86.70 24.04 40.28 87.14 25.40 40.88 87.28 2 0 12.70-999 ?-999 ?-999 ? O2 SO4 B 4 mGLY^B 114 22.62 40.66 85.18 22.93 39.74 84.97 22.30 42.50 83.46 21.57 43.27 82.86 21.68 41.43 84.36-999.99-999.99-999.99 1 0 14.56-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 115 23.62 42.54 83.37 24.11 41.77 83.77 25.65 43.14 82.34 26.15 42.26 82.98 24.28 43.63 82.73 24.41 44.79 83.74 3 0 12.91-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 116 26.26 43.70 81.31 25.72 44.42 80.88 28.33 44.40 80.11 27.71 45.20 79.45 27.60 43.27 80.85 27.51 42.04 79.97 2 0 10.08-999 ?-999 ?-999 ? O2 SO4 B 4 mCYH^B 117 29.65 44.48 80.19 30.10 43.81 80.79 31.41 44.95 78.51 32.27 44.20 78.95 30.35 45.48 79.43 31.05 46.42 80.38 2 0 9.70-999 ?-999 ?-999 ? O4 SO4 B 4 mTRP^B 118 31.41 45.39 77.25 30.56 45.84 76.97 33.45 46.43 76.36 32.92 47.51 76.42 32.60 45.18 76.39 32.24 44.81 74.96 3 0 9.41-999 ?-999 ?-999 ? O4 SO4 B 4 mALA^B 119 34.77 46.28 76.31 35.08 45.35 76.48 36.03 47.42 74.54 36.63 46.49 73.99 35.66 47.41 76.02 36.87 47.40 76.86 2 0 10.36-999 ?-999 ?-999 ? O4 SO4 B 4 mLEU^B 120 35.64 48.52 73.91 35.26 49.21 74.53 37.05 49.32 72.04 37.57 50.24 72.63 35.74 48.71 72.47 34.66 49.66 72.01 3 0 13.58-999 ?-999 ?-999 ? O4 SO4 B 4 mASP^B 121 37.53 48.80 70.94 37.08 47.95 70.65 37.96 49.86 68.93 37.73 49.07 68.02 38.61 49.40 70.22 39.71 48.35 70.00 2 0 15.68-999 ?-999 ?-999 ? O4 SO4 B 4 mARG^B 122 37.56 51.13 68.89 37.61 51.61 69.77 38.37 52.29 67.13 38.99 53.16 67.75 37.10 51.73 67.66 36.10 52.89 67.82 2 0 19.07-999 ?-999 ?-999 ? O4 SO4 B 4 mASP^B 123 38.83 51.79 66.01 38.36 50.99 65.63 39.30 53.19 64.30 38.97 54.40 64.46 39.95 52.45 65.42 41.04 51.48 64.95 2 0 21.42-999 ?-999 ?-999 ? O4 SO4 B 4 mGLU^B 124 39.04 52.45 63.22 39.19 51.46 63.33 37.75 54.20 62.45 36.81 54.00 63.25 38.58 53.04 61.98 37.73 52.07 61.16 2 0 24.37-999 ?-999 ?-999 ? O4 SO4 B 4 mSER^B 125 38.15 55.42 62.04 38.82 55.44 61.30 36.10 56.63 62.41 35.65 56.79 61.28 37.60 56.60 62.69 38.37 57.81 62.30 2 0 26.03-999 ?-999 ?-999 ? O4 SO4 B 4 mGLY^B 126 35.38 56.36 63.52 35.88 56.57 64.36 33.96 54.38 64.11 33.69 54.16 65.29 34.03 55.81 63.54-999.99-999.99-999.99 1 0 25.04-999 ?-999 ?-999 ? O4 SO4 B 4 mTHR^B 127 34.24 53.39 63.25 34.79 53.67 62.47 34.50 51.24 64.56 35.69 51.47 64.83 33.76 52.03 63.48 33.78 51.18 62.20 2 0 22.76-999 ?-999 ?-999 ? O4 SO4 B 4 mCYH^B 128 33.77 50.28 65.13 32.84 50.20 64.77 34.91 48.24 65.50 34.21 47.53 64.78 34.29 49.43 66.18 33.17 48.98 67.11 2 0 19.01-999 ?-999 ?-999 ? O1 SO4 B 4 mILE^B 129 36.21 48.04 65.72 36.62 48.69 66.36 37.36 45.81 65.99 37.84 44.77 65.53 36.94 46.94 65.06 38.19 47.40 64.19 3 0 18.28-999 ?-999 ?-999 ? O1 SO4 B 4 mGLY^B 130 37.17 46.00 67.29 36.91 46.93 67.54 36.64 45.28 69.53 36.44 46.46 69.82 37.34 44.92 68.26-999.99-999.99-999.99 1 0 14.51-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 131 36.23 44.26 70.27 36.30 43.38 69.80 36.16 43.24 72.49 36.19 42.10 72.02 35.73 44.42 71.63 34.24 44.53 71.63 2 0 11.50-999 ?-999 ?-999 ? O1 SO4 B 4 mILE^B 132 36.53 43.51 73.73 36.53 44.48 73.98 35.96 42.48 75.82 35.55 43.54 76.25 36.89 42.42 74.61 38.38 42.52 75.06 3 0 7.91-999 ?-999 ?-999 ? O1 SO4 B 4 mHIS^B 133 35.58 41.34 76.36 35.88 40.52 75.88 35.61 41.77 78.75 36.76 41.37 78.86 34.78 41.34 77.56 34.21 39.96 77.84 3 0 -5.39-999 ?-999 ?-999 ? O4 SO4 B 4s mILE^B 134 35.03 42.57 79.64 34.10 42.84 79.40 34.83 42.75 82.11 33.62 42.96 82.06 35.73 42.99 80.86 36.11 44.47 80.81 3 0 4.39-999 ?-999 ?-999 ? O4 SO4 B 4 mPRO^B 135 35.43 42.32 83.22 36.43 42.32 83.19 33.90 42.98 85.00 34.14 44.15 84.77 34.72 41.91 84.38 35.85 41.55 85.35 3 0 -4.62-999 ?-999 ?-999 ? O4 SO4 B 4s mLEU^B 136 32.97 42.60 85.85 33.02 41.64 86.12 32.49 44.40 87.39 31.93 45.44 87.68 31.97 43.51 86.33 30.82 42.72 86.91 3 0 8.04-999 ?-999 ?-999 ? O2 SO4 B 4 mASP^B 137 33.55 43.98 88.02 33.94 43.13 87.66 35.07 45.74 88.66 35.70 46.43 89.42 34.06 44.74 89.16 34.71 43.81 90.17 2 0 9.88-999 ?-999 ?-999 ? O4 SO4 B 4 mTHR^B 138 35.22 45.75 87.34 34.63 45.09 86.88 35.39 47.79 86.05 36.03 48.72 85.61 36.11 46.60 86.61 36.68 45.79 85.48 2 0 9.12-999 ?-999 ?-999 ? O4 SO4 B 4 mTRP^B 139 34.07 47.79 86.06 33.64 46.93 86.35 32.16 49.23 86.56 31.78 48.35 87.34 33.36 48.99 85.67 32.94 48.91 84.21 3 0 11.43-999 ?-999 ?-999 ? O4 SO4 B 4 mGLN^B 140 31.64 50.45 86.50 32.14 51.08 85.91 29.87 52.01 86.51 30.58 52.65 85.73 30.44 50.82 87.24 30.72 51.23 88.71 2 0 14.69-999 ?-999 ?-999 ? O4 SO4 B 4 mILE^B 141 28.60 52.32 86.78 28.11 51.63 87.32 27.77 54.50 87.47 26.88 54.24 88.28 28.00 53.56 86.31 26.67 53.31 85.65 3 0 17.82-999 ?-999 ?-999 ? O4 SO4 B 4 mGLU^B 142 28.56 55.59 87.53 29.33 55.54 86.89 27.05 57.45 87.99 26.24 56.84 87.31 28.33 56.75 88.45 29.51 57.72 88.44 2 0 20.96-999 ?-999 ?-999 ? O4 SO4 B 4 mGLU^B 143 26.81 58.71 88.33 27.58 59.19 88.75 24.92 58.94 86.65 23.94 58.20 86.48 25.46 59.29 88.08 25.43 60.81 88.34 2 0 24.29-999 ?-999 ?-999 ? O4 SO4 B 4 mASN^B 144 25.58 59.47 85.64 26.26 60.16 85.91 26.63 58.56 83.58 26.58 57.79 82.61 25.34 59.07 84.26 24.70 60.26 83.53 2 0 23.46-999 ?-999 ?-999 ? O4 SO4 B 4 mTHR^B 145 27.78 58.96 84.12 27.68 59.52 84.94 29.41 57.15 83.79 28.93 56.53 84.73 29.07 58.60 83.55 30.18 59.44 84.20 2 0 21.33-999 ?-999 ?-999 ? O4 SO4 B 4 mVAL^B 146 30.28 56.61 82.96 30.57 57.22 82.22 32.24 55.27 83.41 32.97 56.05 82.81 30.75 55.25 83.13 30.51 54.46 81.87 3 0 17.57-999 ?-999 ?-999 ? O4 SO4 B 4 mARG^B 147 32.70 54.41 84.32 32.02 53.75 84.63 34.64 53.07 84.73 34.03 52.14 85.23 34.08 54.47 84.79 34.17 55.03 86.23 2 0 16.12-999 ?-999 ?-999 ? O4 SO4 B 4 mVAL^B 148 35.79 52.93 84.09 36.12 53.77 83.66 37.78 51.84 84.83 38.58 52.73 84.54 36.49 51.67 84.04 36.85 51.28 82.60 3 0 12.96-999 ?-999 ?-999 ? O4 SO4 B 4 mASN^B 149 37.96 50.97 85.83 37.21 50.31 85.93 39.20 52.22 87.54 40.27 52.62 87.97 39.13 50.95 86.72 40.41 50.76 85.91 2 0 13.16-999 ?-999 ?-999 ? O4 SO4 B 4 mGLY^B 150 38.05 52.84 87.75 37.25 52.37 87.38 38.22 55.36 87.65 37.87 56.44 88.09 38.00 54.10 88.48-999.99-999.99-999.99 1 0 16.62-999 ?-999 ?-999 ? O4 SO4 B 4 mLYS^B 151 38.79 55.22 86.46 39.10 54.29 86.26 37.69 56.46 84.63 37.32 55.52 83.94 38.95 56.33 85.52 40.22 56.16 84.66 2 0 17.91-999 ?-999 ?-999 ? O4 SO4 B 4 mALA^B 152 37.04 57.62 84.67 37.43 58.27 85.32 36.23 57.82 82.39 37.28 58.27 81.98 35.87 57.92 83.85 35.36 59.31 84.14 2 0 19.15-999 ?-999 ?-999 ? O4 SO4 B 4 mVAL^B 153 35.32 57.27 81.60 34.43 57.16 82.04 34.64 57.52 79.23 33.53 57.93 79.59 35.59 56.87 80.22 35.43 55.35 80.07 3 0 18.07-999 ?-999 ?-999 ? O4 SO4 B 4 mASP^B 154 35.08 57.62 77.99 36.02 57.33 77.84 33.19 57.06 76.63 33.54 55.92 76.42 34.20 58.14 76.96 35.01 58.54 75.71 2 0 20.02-999 ?-999 ?-999 ? O4 SO4 B 4 mPRO^B 155 31.92 57.43 76.58 31.77 58.40 76.79 31.14 55.64 75.06 30.70 54.53 75.00 30.86 56.50 76.26 29.68 57.42 76.00 3 0 19.45-999 ?-999 ?-999 ? O4 SO4 B 4 mMETB 156 31.88 56.13 74.10 32.27 57.03 74.27 33.21 54.39 73.05 33.56 53.75 72.08 32.09 55.37 72.91 32.43 56.31 71.79 2 0 19.35-999 ?-999 ?-999 ? O4 SO4 B 4 mGLU^B 157 33.78 54.26 74.24 33.40 54.85 74.96 34.34 52.02 74.94 35.08 51.06 75.16 34.89 53.33 74.45 35.88 53.86 75.48 2 0 16.32-999 ?-999 ?-999 ? O4 SO4 B 4 mVAL^B 158 33.04 51.97 75.10 32.52 52.68 74.61 31.10 50.53 75.32 30.42 51.30 74.64 32.44 50.97 75.92 32.32 51.58 77.32 3 0 14.18-999 ?-999 ?-999 ? O4 SO4 B 4 mCYH^B 159 30.76 49.28 75.51 31.45 48.72 75.97 28.84 48.07 76.21 29.34 47.05 76.63 29.47 48.79 75.06 29.63 47.82 73.90 2 0 14.17-999 ?-999 ?-999 ? O4 SO4 B 4 mILE^B 160 27.75 48.60 76.72 27.43 49.42 76.25 25.89 47.23 77.43 25.17 47.70 76.57 27.10 47.99 77.87 26.68 49.04 78.88 3 0 14.05-999 ?-999 ?-999 ? O4 SO4 B 4 mPHE^B 161 25.68 46.06 77.99 26.37 45.78 78.66 23.61 45.24 78.83 24.02 45.26 79.99 24.56 45.26 77.66 25.02 43.85 77.43 3 0 14.44-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 162 22.32 45.21 78.51 22.13 45.34 77.54 20.62 43.68 79.20 20.44 43.28 78.06 21.29 45.01 79.50 20.28 46.13 79.44 3 0 16.50-999 ?-999 ?-999 ? O2 SO4 B 4 mGLY^B 163 20.27 42.96 80.24 20.36 43.44 81.12 18.31 41.52 80.01 17.68 42.50 79.72 19.79 41.59 80.08-999.99-999.99-999.99 1 0 16.53-999 ?-999 ?-999 ? O2 SO4 B 4 mILE^B 164 17.75 40.36 80.32 18.39 39.65 80.59 15.67 40.31 81.64 14.48 40.16 81.77 16.31 40.17 80.28 15.97 38.82 79.73 3 0 19.58-999 ?-999 ?-999 ? O2 SO4 B 4 mHIS^B 165 16.45 40.61 82.67 17.43 40.54 82.45 17.09 41.49 84.80 18.16 41.61 84.26 15.92 41.01 83.98 15.20 39.85 84.66 3 0 20.02-999 ?-999 ?-999 ? O2 SO4 B 4 mGLY^B 166 16.91 41.73 86.08 15.99 41.53 86.41 19.13 41.26 87.24 20.16 41.67 87.80 17.99 42.24 86.92-999.99-999.99-999.99 1 0 18.73-999 ?-999 ?-999 ? O2 SO4 B 4 mGLY^B 167 18.97 39.99 86.91 18.09 39.78 86.49 19.70 38.03 88.30 19.00 38.38 89.27 20.03 39.00 87.17-999.99-999.99-999.99 1 0 16.25-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 168 20.20 36.82 88.19 20.80 36.68 87.41 20.29 36.12 90.57 19.60 35.82 91.54 19.86 35.80 89.16 20.50 34.46 88.77 3 0 17.06-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 169 21.44 36.72 90.70 21.93 36.93 89.85 20.98 38.00 92.73 20.92 38.03 93.94 21.93 37.03 92.01 23.31 37.64 91.91 3 0 16.53-999 ?-999 ?-999 ? O2 SO4 B 4 mTHR^B 170 20.22 38.77 92.00 20.42 38.78 91.02 17.94 38.74 92.88 17.50 38.61 93.99 19.19 39.54 92.64 18.83 40.72 91.77 2 0 19.29-999 ?-999 ?-999 ? O2 SO4 B 4 mHIS^B 171 17.34 38.20 91.84 17.80 38.32 90.96 16.16 36.08 92.62 15.24 35.68 93.30 16.08 37.49 92.04 15.30 37.34 90.75 3 0 21.62-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 172 17.19 35.30 92.32 17.91 35.73 91.78 18.06 33.69 94.01 18.42 32.59 94.30 17.21 33.91 92.78 17.68 33.01 91.67 2 0 21.23-999 ?-999 ?-999 ? O2 SO4 B 4 mSER^B 173 18.41 34.70 94.77 18.07 35.59 94.47 18.57 33.56 96.99 19.13 32.63 97.49 19.25 34.46 95.96 19.64 35.78 96.61 2 0 21.24-999 ?-999 ?-999 ? O2 SO4 B 4 mGLU^B 174 17.33 33.84 97.30 16.98 34.67 96.87 16.51 31.50 97.74 16.69 30.58 98.54 16.57 32.99 98.19 15.15 33.53 98.31 2 0 24.91-999 ?-999 ?-999 ? O2 SO4 B 4 mTHR^B 175 16.22 31.26 96.48 16.17 32.07 95.90 17.27 29.16 95.99 17.30 27.98 96.33 15.98 29.89 96.00 15.46 29.77 94.55 2 0 24.83-999 ?-999 ?-999 ? O2 SO4 B 4 mPHE^B 176 18.33 29.84 95.54 18.14 30.76 95.20 20.01 28.92 97.03 20.52 27.86 97.31 19.64 29.25 95.59 20.70 30.18 95.01 3 0 22.04-999 ?-999 ?-999 ? O2 SO4 B 4 mTHR^B 177 19.75 29.83 97.95 19.34 30.68 97.61 19.34 28.33 99.83 19.91 27.47 100.53 20.08 29.58 99.33 19.69 30.78 100.23 2 0 24.03-999 ?-999 ?-999 ? O2 SO4 B 4 mASP^B 178 18.06 28.25 99.48 17.70 29.01 98.94 17.83 25.78 99.27 17.84 24.75 99.93 17.30 27.07 99.88 15.81 27.23 99.59 2 0 27.11-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 179 18.26 25.84 98.02 18.31 26.75 97.61 19.91 24.10 97.92 20.10 22.89 98.02 18.64 24.63 97.32 18.85 24.89 95.89 2 0 25.74-999 ?-999 ?-999 ? O2 SO4 B 4 mARG^B 180 20.79 25.00 98.29 20.52 25.96 98.15 21.79 24.07 100.22 22.33 23.01 100.57 22.05 24.62 98.86 22.91 25.86 98.94 2 0 24.63-999 ?-999 ?-999 ? O2 SO4 B 4 mASN^B 181 20.98 24.80 101.00 20.53 25.57 100.56 20.16 23.10 102.57 20.39 22.38 103.57 20.78 24.44 102.42 19.88 25.44 103.12 2 0 26.45-999 ?-999 ?-999 ? C1 GOL B 2 mLEU^B 182 19.33 22.75 101.59 19.33 23.37 100.80 19.38 20.36 101.66 19.16 19.41 102.40 18.51 21.57 101.69 17.53 21.52 100.54 3 0 25.00-999 ?-999 ?-999 ? C1 GOL B 2 mVAL^B 183 20.38 20.41 100.79 20.43 21.24 100.24 22.11 19.27 101.97 22.50 18.22 102.42 21.32 19.32 100.69 22.22 19.46 99.47 3 0 25.74-999 ?-999 ?-999 ? C1 GOL B 2 mARG^B 184 22.34 20.41 102.58 22.00 21.22 102.10 22.17 19.92 104.94 22.65 19.23 105.83 23.05 20.44 103.85 23.52 21.83 104.22 2 0 24.19-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 185 20.89 20.24 104.86 20.63 20.84 104.11 20.03 18.17 105.81 20.25 17.54 106.84 19.98 19.69 105.86 18.60 20.17 105.66 2 0 21.05-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 186 19.90 17.57 104.62 19.83 18.20 103.84 21.12 15.48 105.02 21.06 14.38 105.55 19.88 16.12 104.49 19.70 15.72 103.11 2 0 20.86-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 187 22.26 16.13 104.86 22.18 17.00 104.38 23.58 15.61 106.91 23.99 14.66 107.52 23.51 15.53 105.37 24.74 16.16 104.71 2 0 21.45-999 ?-999 ?-999 ? O1 GOL B 2 mARG^B 188 23.16 16.71 107.53 22.88 17.46 106.93 22.20 15.62 109.45 22.56 14.81 110.33 23.12 16.74 109.00 22.67 18.08 109.63 2 0 18.77-999 ?-999 ?-999 ? C1 GOL B 2 mVAL^B 189 21.03 15.51 108.82 20.95 15.99 107.95 19.99 13.32 108.99 19.19 12.54 109.49 19.99 14.74 109.42 18.53 15.34 109.26 3 0 16.20-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 190 20.90 12.92 108.11 21.60 13.59 107.87 20.95 10.59 108.74 20.24 9.57 108.89 20.77 11.52 107.57 21.79 11.20 106.48 2 0 17.39-999 ?-999 ?-999 ? O1 GOL B 2 mGLN^B 191 21.89 11.00 109.58 22.30 11.88 109.35 21.89 10.84 112.06 21.91 10.12 113.08 22.30 10.23 110.73 23.81 10.10 110.71 2 0 15.28-999 ?-999 ?-999 ? O1 GOL B 2 mASN^B 192 21.56 12.14 112.08 21.57 12.58 111.18 19.91 13.48 113.11 19.79 14.69 113.06 21.23 12.84 113.31 22.28 13.84 113.68 2 0 13.11-999 ?-999 ?-999 ? O1 GOL B 2 mPRO^B 193 18.90 12.66 113.00 19.11 11.70 113.21 16.95 14.09 113.59 16.08 14.84 113.17 17.60 13.12 112.61 16.79 11.81 112.54 3 0 11.99-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 194 17.34 14.09 114.87 18.12 13.48 115.04 17.41 16.14 116.08 18.57 16.10 116.40 16.68 14.89 115.93 16.70 14.18 117.27 2 0 9.51-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 195 16.74 17.26 115.90 15.77 17.11 115.69 17.62 18.91 117.40 18.58 19.58 117.70 17.38 18.57 115.99 16.52 19.65 115.41 2 0 12.01-999 ?-999 ?-999 ? C1 GOL B 2 mLEU^B 196 16.71 18.47 118.27 15.98 17.93 117.87 17.01 17.55 120.55 16.29 16.59 120.44 16.80 18.77 119.69 15.52 19.45 120.10 3 0 10.17-999 ?-999 ?-999 ? C1 GOL B 2 mILE^B 197 17.97 17.63 121.44 18.49 18.48 121.39 18.05 17.15 123.77 18.58 18.21 124.09 18.23 16.57 122.39 19.65 16.10 122.25 3 0 8.51-999 ?-999 ?-999 ? C1 GOL B 2 mGLU^B 198 17.31 16.45 124.60 16.94 15.60 124.22 17.77 15.91 126.87 17.63 14.70 126.70 17.08 16.89 125.93 15.57 16.87 126.20 2 0 8.51-999 ?-999 ?-999 ? C1 GOL B 2 mLEU^B 199 18.50 16.44 127.85 18.61 17.43 127.79 18.27 15.90 130.15 18.18 17.03 130.59 19.08 15.62 128.91 20.52 15.99 129.17 3 0 10.19-999 ?-999 ?-999 ? C1 GOL B 2 mARG^B 200 17.68 14.88 130.72 18.04 13.98 130.45 16.98 14.45 132.92 17.17 13.25 132.99 16.60 15.05 131.64 15.43 14.26 131.11 2 0 10.53-999 ?-999 ?-999 ? O2 GOL B 2 mGLN^B 201 17.01 15.27 133.96 16.74 16.21 133.73 16.19 14.25 135.98 15.12 14.75 135.89 17.39 14.86 135.29 17.88 16.10 136.03 2 0 13.54-999 ?-999 ?-999 ? C3 GOL B 2 mTHR^B 202 16.36 13.13 136.65 17.30 12.78 136.63 15.48 12.34 138.84 14.54 12.28 139.62 15.21 12.50 137.35 14.85 11.14 136.73 2 0 13.65-999 ?-999 ?-999 ? C3 GOL B 2 mASN^B 203 16.77 12.27 139.20 17.40 12.20 138.43 16.97 13.71 141.05 16.48 14.53 140.29 17.23 12.30 140.57 18.72 11.95 140.65 2 0 17.27-999 ?-999 ?-999 ? C3 GOL B 2 mASN^B 204 17.31 14.00 142.30 17.78 13.26 142.79 18.19 16.18 143.24 18.02 17.21 143.87 17.01 15.31 142.86 16.06 15.15 144.03 2 0 20.00-999 ?-999 ?-999 ? C3 GOL B 2 mALA^B 205 19.37 15.76 142.83 19.37 14.87 142.39 20.36 17.96 142.47 19.71 18.13 141.45 20.56 16.56 143.02 21.72 15.90 142.33 2 0 21.88-999 ?-999 ?-999 ? C3 GOL B 2 mGLN^B 206 20.91 18.95 143.17 21.29 18.65 144.04 22.31 20.57 141.95 23.36 20.33 142.53 20.95 20.36 142.68 20.74 21.37 143.84 2 0 23.31-999 ?-999 ?-999 ? C3 GOL B 2 mLEU^B 207 22.28 20.95 140.68 21.37 21.13 140.31 23.72 22.50 139.54 22.81 23.21 139.15 23.50 21.07 139.91 23.50 20.25 138.63 3 0 22.74-999 ?-999 ?-999 ? C1 GOL B 2 mSER^B 208 24.97 22.92 139.62 25.64 22.25 139.93 25.06 24.43 137.79 25.03 23.45 137.05 25.30 24.27 139.28 26.74 24.59 139.65 2 0 24.87-999 ?-999 ?-999 ? C1 GOL B 2 mPRO^B 209 24.85 25.67 137.34 24.63 26.35 138.04 26.12 25.31 135.26 25.96 24.75 134.19 24.96 25.99 135.92 25.18 27.51 135.92 3 0 23.74-999 ?-999 ?-999 ? O2 GOL B 2 mASP^B 210 27.28 25.38 135.92 27.21 25.85 136.80 28.45 23.32 135.32 28.94 22.73 134.36 28.51 24.82 135.42 29.65 25.20 136.35 2 0 24.81-999 ?-999 ?-999 ? C1 GOL B 2 mASP^B 211 27.86 22.71 136.34 27.60 23.33 137.09 26.92 20.86 135.07 27.33 19.91 134.41 27.63 21.27 136.36 26.76 20.86 137.57 2 0 22.82-999 ?-999 ?-999 ? C1 GOL B 2 mVAL^B 212 25.83 21.57 134.75 25.64 22.35 135.34 25.78 21.55 132.38 25.69 20.83 131.42 25.01 21.19 133.61 23.56 21.85 133.56 3 0 19.57-999 ?-999 ?-999 ? C1 GOL B 2 mASP^B 213 26.52 22.64 132.40 26.52 23.15 133.26 28.13 21.81 130.90 28.16 21.36 129.76 27.28 23.02 131.21 28.14 24.28 131.40 2 0 21.05-999 ?-999 ?-999 ? C1 GOL B 2 mARG^B 214 28.74 21.23 131.93 28.57 21.69 132.80 28.81 18.83 131.25 29.29 18.14 130.38 29.56 20.02 131.79 30.20 19.66 133.14 2 0 21.33-999 ?-999 ?-999 ? O1 GOL B 2 mILE^B 215 27.62 18.61 131.76 27.34 19.28 132.44 26.47 17.51 129.87 26.59 16.52 129.14 26.81 17.46 131.34 25.51 17.40 132.14 3 0 17.79-999 ?-999 ?-999 ? O1 GOL B 2 mILE^B 216 26.04 18.69 129.46 25.94 19.37 130.18 26.96 18.65 127.26 26.86 18.01 126.22 25.74 18.95 128.08 25.31 20.41 127.85 3 0 16.49-999 ?-999 ?-999 ? C1 GOL B 2 mASN^B 217 28.12 19.08 127.74 28.09 19.45 128.67 29.74 17.56 126.55 30.17 17.27 125.44 29.34 18.98 126.91 30.53 19.72 127.55 2 0 19.12-999 ?-999 ?-999 ? O1 GOL B 2 mGLY^B 218 29.58 16.65 127.48 29.25 16.99 128.36 29.03 14.74 126.03 29.52 13.98 125.18 29.88 15.27 127.18-999.99-999.99-999.99 1 0 18.01-999 ?-999 ?-999 ? O1 GOL B 2 mTYR^B 219 27.74 15.11 126.01 27.47 15.72 126.76 27.03 15.31 123.63 26.64 14.82 122.62 26.82 14.63 124.96 25.35 14.70 125.37 3 0 14.59-999 ?-999 ?-999 ? O1 GOL B 2 mVAL^B 220 27.65 16.46 123.66 27.87 16.79 124.58 29.11 16.43 121.77 29.08 16.20 120.58 27.98 17.17 122.44 28.40 18.65 122.75 3 0 16.67-999 ?-999 ?-999 ? O1 GOL B 2 mALA^B 221 30.10 16.05 122.55 29.98 16.28 123.51 30.77 14.02 121.42 31.14 13.64 120.31 31.25 15.35 122.03 32.27 15.12 123.16 2 0 18.90-999 ?-999 ?-999 ? O1 GOL B 2 mALA^B 222 29.92 13.33 122.15 29.68 13.75 123.02 28.65 12.22 120.36 28.76 11.37 119.49 29.40 12.08 121.69 28.51 11.47 122.78 2 0 16.27-999 ?-999 ?-999 ? O1 GOL B 2 mARG^B 223 27.89 13.28 120.21 27.79 13.85 121.03 28.27 13.88 117.87 28.25 13.32 116.78 27.26 13.57 118.93 26.31 14.74 119.04 2 0 15.12-999 ?-999 ?-999 ? O1 GOL B 2 mARG^B 224 29.19 14.75 118.20 29.15 15.09 119.14 31.14 14.03 116.91 32.18 14.26 116.33 30.17 15.15 117.21 30.92 16.39 117.69 2 0 18.76-999 ?-999 ?-999 ? O1 GOL B 2 mGLY^B 225 30.80 12.81 117.34 29.95 12.79 117.87 32.51 11.02 118.12 32.98 9.94 117.92 31.62 11.62 117.05-999.99-999.99-999.99 1 0 18.72-999 ?-999 ?-999 ? O3 GOL A 350 mARG^B 226 32.76 11.69 119.25 32.29 12.57 119.33 33.13 9.73 120.74 31.93 9.55 120.97 33.65 11.11 120.28 33.85 12.05 121.50 2 0 19.38-999 ?-999 ?-999 ? O3 GOL A 350 mASN^B 227 34.05 8.77 120.87 34.98 9.09 120.70 32.66 6.77 120.31 31.84 5.96 120.73 33.74 7.38 121.22 33.31 7.25 122.67 2 0 17.74-999 ?-999 ?-999 ? O3 GOL A 350 mSER^B 228 32.69 7.18 119.05 33.40 7.86 118.87 30.32 6.83 118.53 29.49 6.01 118.28 31.76 6.68 118.04 32.12 5.23 117.60 2 0 16.31-999 ?-999 ?-999 ? O3 GOL A 350 mGLY^B 229 30.04 7.91 119.21 30.82 8.50 119.44 28.19 7.41 120.75 27.02 7.12 120.81 28.68 8.20 119.57-999.99-999.99-999.99 1 0 13.85-999 ?-999 ?-999 ? O3 GOL A 350 mVAL^B 230 29.06 7.07 121.71 30.02 7.24 121.48 28.75 7.53 124.08 29.79 8.22 124.19 28.61 6.49 122.96 29.38 5.24 123.31 3 0 12.57-999 ?-999 ?-999 ? O3 GOL A 350 mGLY^B 231 27.70 7.66 124.88 26.95 7.01 124.72 27.15 8.06 127.14 26.49 7.04 127.08 27.64 8.68 125.89-999.99-999.99-999.99 1 0 13.16-999 ?-999 ?-999 ? O3 GOL A 350 mPHE^B 232 27.45 8.67 128.28 27.94 9.53 128.17 26.19 9.06 130.26 26.54 10.16 130.42 27.10 8.11 129.56 28.35 7.89 130.39 3 0 13.75-999 ?-999 ?-999 ? O3 GOL A 350 mSER^B 233 25.01 8.62 130.65 24.82 7.67 130.39 24.15 9.04 132.82 23.83 7.94 133.13 24.08 9.46 131.40 22.64 9.29 130.95 2 0 12.75-999 ?-999 ?-999 ? O2 GOL A 350 mSER^B 234 24.54 9.93 133.69 24.41 10.88 133.39 24.23 9.13 136.08 24.60 8.25 136.84 25.10 9.57 134.95 25.99 10.66 135.44 2 0 15.70-999 ?-999 ?-999 ? O2 GOL A 350 mSER^B 235 23.08 9.67 136.29 22.76 10.41 135.69 21.02 9.47 137.44 20.64 10.45 138.00 22.42 9.09 137.41 23.11 9.49 138.68 2 0 15.92-999 ?-999 ?-999 ? O2 GOL A 350 mGLY^B 236 20.23 8.68 136.79 20.60 7.81 136.46 18.78 9.91 135.36 17.67 10.04 134.93 18.90 9.12 136.61-999.99-999.99-999.99 1 0 13.93-999 ?-999 ?-999 ? O2 GOL A 350 mLEU^B 237 19.83 10.45 134.76 20.74 10.32 135.17 19.10 10.34 132.45 19.52 9.25 132.32 19.57 11.19 133.55 20.82 11.89 133.13 3 0 12.24-999 ?-999 ?-999 ? O1 GOL B 2 mGLU^B 238 18.22 10.86 131.63 17.92 11.78 131.90 17.86 11.11 129.30 17.57 12.28 129.48 17.72 10.17 130.46 16.26 9.88 130.61 2 0 8.51-999 ?-999 ?-999 ? O1 GOL B 2 mVAL^B 239 18.30 10.63 128.14 18.67 9.70 128.15 16.89 11.20 126.26 16.32 10.11 126.29 18.23 11.43 126.95 19.42 11.29 125.93 3 0 6.54-999 ?-999 ?-999 ? O1 GOL B 2 mHIS^B 240 16.38 12.27 125.67 16.91 13.10 125.77 15.38 13.06 123.74 15.90 14.17 123.81 15.15 12.23 124.95 14.06 12.84 125.81 3 0 -3.68-999 ?-999 ?-999 ? C1 GOL B 2s mGLU^B 241 15.02 12.49 122.61 14.61 11.58 122.70 13.92 13.75 120.95 12.91 13.17 121.16 15.21 13.16 121.36 15.79 12.23 120.31 2 0 -4.31-999 ?-999 ?-999 ? C1 GOL B 2s mHIS^B 242 14.00 14.96 120.42 14.95 15.27 120.30 13.16 16.36 118.69 14.30 16.30 118.22 12.86 15.76 120.04 12.66 16.88 121.07 3 0 5.99-999 ?-999 ?-999 ? O2 GOL B 2 mGLU^B 243 12.14 16.93 118.07 11.29 16.86 118.60 12.82 16.67 115.74 13.83 16.98 115.11 12.21 17.59 116.76 12.99 18.90 116.84 2 0 9.34-999 ?-999 ?-999 ? O2 GOL B 2 mMETB 244 12.19 15.52 115.59 11.37 15.42 116.15 12.38 14.90 113.25 11.23 15.14 112.90 12.67 14.51 114.68 11.93 13.22 114.98 2 0 9.54-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 245 13.40 14.91 112.40 14.25 14.55 112.79 12.21 14.71 110.21 12.01 13.51 110.33 13.29 15.41 111.01 14.57 15.27 110.28 2 0 13.25-999 ?-999 ?-999 ? C1 GOL B 2 mLYS^B 246 11.53 15.49 109.39 11.80 16.45 109.46 11.17 14.64 107.17 11.50 15.49 106.36 10.49 15.03 108.46 9.46 16.15 108.18 2 0 15.58-999 ?-999 ?-999 ? O2 GOL B 2 mGLU^B 247 11.40 13.33 107.03 10.96 12.81 107.75 11.66 13.01 104.55 12.39 13.34 103.63 12.21 12.71 105.95 12.13 11.19 106.17 2 0 17.40-999 ?-999 ?-999 ? C1 GOL B 2 mASN^B 248 10.36 12.86 104.39 9.83 12.67 105.21 9.90 14.38 102.53 10.00 14.58 101.35 9.81 12.98 103.07 8.36 12.46 103.01 2 0 20.49-999 ?-999 ?-999 ? C1 GOL B 2 mLEU^B 249 9.88 15.35 103.40 9.81 15.04 104.35 11.31 17.11 102.51 11.44 17.90 101.61 9.94 16.74 103.01 9.63 17.59 104.21 3 0 21.30-999 ?-999 ?-999 ? O2 GOL B 2 mLEU^B 250 12.35 16.59 103.14 12.13 16.08 103.97 13.84 16.09 101.28 14.38 16.68 100.36 13.69 16.78 102.63 14.72 16.25 103.60 3 0 21.59-999 ?-999 ?-999 ? C1 GOL B 2 mILE^B 251 13.39 14.85 101.16 12.99 14.46 101.99 12.78 14.91 98.79 13.31 15.15 97.75 13.49 14.16 99.89 12.83 12.75 99.91 3 0 23.62-999 ?-999 ?-999 ? C1 GOL B 2 mGLU^B 252 11.53 15.23 99.03 11.25 15.05 99.97 11.13 17.19 97.74 11.09 17.66 96.63 10.67 15.80 98.00 9.23 15.84 98.52 2 0 25.86-999 ?-999 ?-999 ? C1 GOL B 2 mGLY^B 253 11.54 17.84 98.81 11.52 17.32 99.66 13.22 19.35 97.90 13.42 20.41 97.31 11.99 19.19 98.75-999.99-999.99-999.99 1 0 26.04-999 ?-999 ?-999 ? C1 GOL B 2 mARG^B 254 14.06 18.33 97.87 13.81 17.54 98.43 14.94 18.53 95.58 15.58 19.27 94.89 15.24 18.41 97.05 16.14 17.20 97.25 2 0 27.49-999 ?-999 ?-999 ? C1 GOL B 2 mASN^B 255 13.99 17.76 95.09 13.56 17.16 95.76 12.93 19.15 93.40 13.14 19.81 92.36 13.62 17.81 93.70 12.72 16.63 93.31 2 0 30.45-999 ?-999 ?-999 ? C1 GOL B 2 mALA^B 256 12.12 19.56 94.37 12.05 18.96 95.16 12.44 21.90 94.11 12.23 22.83 93.36 11.40 20.81 94.25 10.48 21.04 95.43 2 0 30.83-999 ?-999 ?-999 ? O2 GOL B 2 mALA^B 257 13.57 21.78 94.79 13.68 20.93 95.32 15.13 22.86 93.36 15.36 23.91 92.77 14.56 22.85 94.73 15.67 22.67 95.71 2 0 28.21-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 258 15.36 21.67 92.84 15.11 20.88 93.41 14.97 22.17 90.50 15.36 22.86 89.59 15.95 21.56 91.54 16.28 20.18 91.27 2 0 26.68-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 259 13.68 21.96 90.67 13.43 21.45 91.50 12.70 23.96 89.78 12.62 24.67 88.78 12.74 22.45 89.70 11.34 21.81 89.90 3 0 28.12-999 ?-999 ?-999 ? O2 SO4 B 4 mASP^B 260 12.73 24.48 90.99 12.75 23.80 91.72 13.96 26.62 90.58 13.86 27.74 90.17 12.74 25.94 91.18 12.68 26.28 92.67 2 0 26.88-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 261 15.09 25.94 90.57 15.05 25.05 91.01 16.10 26.54 88.46 16.38 27.54 87.78 16.29 26.50 89.96 17.56 25.65 90.26 3 0 23.27-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 262 15.61 25.44 87.92 15.47 24.69 88.57 14.43 26.53 86.11 14.67 27.17 85.14 15.33 25.38 86.50 14.73 24.03 86.11 2 0 23.80-999 ?-999 ?-999 ? O2 SO4 B 4 mARG^B 263 13.44 26.80 86.94 13.38 26.19 87.73 13.18 29.23 86.68 12.97 30.00 85.75 12.51 27.87 86.73 11.50 27.84 87.86 2 0 25.24-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 264 13.99 29.52 87.70 14.13 28.79 88.37 15.50 31.01 86.60 15.69 32.11 86.10 14.60 30.83 87.79 15.34 31.02 89.07 2 0 22.53-999 ?-999 ?-999 ? O2 SO4 B 4 mMETB 265 16.04 29.92 86.11 15.68 29.06 86.49 16.53 29.85 83.69 17.26 30.01 82.70 17.06 30.01 85.11 18.13 29.01 85.44 2 0 20.03-999 ?-999 ?-999 ? O2 SO4 B 4 mASN^B 266 15.24 29.59 83.60 14.78 29.38 84.46 15.00 28.45 81.44 15.01 28.56 80.19 14.59 29.61 82.33 14.82 30.95 81.61 2 0 22.34-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 267 15.29 27.33 82.07 15.36 27.40 83.06 14.48 25.09 81.89 14.16 25.13 83.05 15.48 26.11 81.34 16.83 25.60 81.57 3 0 23.02-999 ?-999 ?-999 ? O2 SO4 B 4 mPRO^B 268 13.97 24.20 81.07 14.29 24.22 80.12 13.58 22.20 82.47 14.61 21.61 82.17 13.00 23.29 81.59 12.43 22.67 80.33 3 0 26.57-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 269 12.86 21.88 83.53 11.94 22.26 83.54 13.96 19.73 84.08 14.94 19.24 84.63 13.36 21.05 84.58 12.27 20.82 85.57 2 0 27.58-999 ?-999 ?-999 ? O2 SO4 B 4 mALA^B 270 13.38 19.17 83.02 12.61 19.69 82.66 15.27 18.07 81.95 16.08 17.14 81.99 13.85 17.89 82.46 12.98 17.43 81.34 2 0 29.13-999 ?-999 ?-999 ? O2 SO4 B 4 mPHE^B 271 15.60 19.26 81.49 14.87 19.94 81.50 18.07 19.38 82.02 19.19 19.20 81.63 16.94 19.50 81.01 17.00 20.84 80.33 3 0 25.82-999 ?-999 ?-999 ? O2 SO4 B 4 mILE^B 272 17.78 19.51 83.30 16.82 19.73 83.50 18.43 18.11 85.14 18.76 17.96 86.32 18.78 19.35 84.32 18.88 20.58 85.25 3 0 24.64-999 ?-999 ?-999 ? O2 SO4 B 4 mASP^B 273 17.73 17.21 84.48 17.50 17.47 83.55 16.59 16.10 86.44 16.83 15.36 87.32 17.35 15.95 85.13 18.58 15.10 85.30 2 0 26.41-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^B 274 15.67 17.06 86.51 15.69 17.65 85.71 13.45 16.59 87.23 13.08 16.58 86.08 14.74 17.28 87.61 14.49 18.72 87.80 2 0 29.26-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR^B 275 12.74 16.01 88.18 12.98 16.26 89.12 10.37 15.80 88.03 10.19 16.50 89.03 11.69 15.10 87.83 11.76 13.78 88.67 2 0 31.97-999 ?-999 ?-999 ? O2 PO4 A 1 mVAL^B 276 9.47 15.62 87.05 9.83 15.10 86.27 7.06 15.22 86.45 6.05 14.88 87.08 8.10 16.14 87.13 7.98 17.64 86.60 3 0 34.96-999 ?-999 ?-999 ? O2 SO4 B 4 mGLN^B 284 13.28 11.94 72.61 12.97 11.09 73.03 15.23 13.15 71.63 16.10 13.19 72.51 13.72 13.18 71.99 13.41 14.41 72.91 2 0 32.75-999 ?-999 ?-999 ? O2 PO4 A 1 mASN^B 285 15.51 13.08 70.32 14.69 12.90 69.77 17.53 14.60 70.01 16.88 15.56 70.33 16.86 13.27 69.73 16.83 13.07 68.21 2 0 31.04-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^B 286 18.84 14.64 69.84 19.23 13.77 69.54 19.07 17.10 69.42 18.97 18.12 70.07 19.65 15.83 70.07 21.04 15.57 69.55 2 0 28.76-999 ?-999 ?-999 ? O2 PO4 A 1 mALA^B 287 18.69 17.01 68.15 18.74 16.09 67.77 16.94 18.74 68.01 16.77 19.96 68.13 18.23 18.17 67.40 18.06 17.83 65.91 2 0 29.41-999 ?-999 ?-999 ? O1 SO4 B 4 mSER^B 288 16.05 17.85 68.41 16.24 16.90 68.17 15.17 19.02 70.42 14.52 20.03 70.67 14.90 18.27 69.14 14.08 17.08 69.52 2 0 30.86-999 ?-999 ?-999 ? O1 SO4 B 4 mARG^B 289 16.09 18.54 71.25 16.56 17.72 70.94 17.07 20.49 72.31 16.88 21.41 73.03 16.35 19.19 72.52 17.14 18.30 73.47 2 0 28.16-999 ?-999 ?-999 ? O1 SO4 B 4 mMETB 290 17.92 20.56 71.32 17.98 19.75 70.75 17.71 22.85 70.65 17.76 24.02 71.08 18.67 21.78 71.13 19.78 21.55 70.12 2 0 25.34-999 ?-999 ?-999 ? O1 SO4 B 4 mILE^B 291 16.80 22.43 69.78 16.85 21.47 69.51 15.00 23.87 70.44 14.69 25.07 70.55 15.84 23.36 69.29 14.97 22.72 68.27 3 0 27.27-999 ?-999 ?-999 ? O1 SO4 B 4 mGLU^B 292 14.63 22.94 71.30 14.96 22.01 71.10 14.58 24.16 73.41 14.01 25.08 74.02 13.83 23.26 72.44 13.43 21.97 73.10 2 0 27.81-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 293 15.85 23.89 73.58 16.23 23.14 73.03 16.77 26.06 74.01 16.68 27.05 74.76 16.62 24.64 74.53 17.97 23.98 74.69 3 0 24.19-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 294 17.03 26.15 72.71 17.06 25.28 72.22 15.98 28.21 72.10 16.01 29.36 72.43 17.25 27.42 72.07 17.70 27.24 70.67 3 0 23.19-999 ?-999 ?-999 ? O1 SO4 B 4 mTHR^B 295 14.86 27.58 71.81 14.94 26.58 71.74 13.12 28.95 72.86 12.70 30.10 72.87 13.63 28.33 71.60 12.60 27.46 70.96 2 0 26.12-999 ?-999 ?-999 ? O1 SO4 B 4 mPHE^B 296 13.18 28.23 73.94 13.60 27.33 73.85 13.69 29.14 76.14 13.38 29.90 77.06 12.65 28.77 75.15 11.65 27.83 75.77 3 0 25.56-999 ?-999 ?-999 ? O2 SO4 B 4 mGLY^B 297 14.92 28.72 75.95 15.10 28.23 75.10 16.90 30.06 76.61 17.02 31.07 77.26 15.90 29.00 76.98-999.99-999.99-999.99 1 0 22.08-999 ?-999 ?-999 ? O2 SO4 B 4 mVAL^B 298 17.64 29.79 75.55 17.35 28.99 75.03 18.31 31.83 74.44 18.87 32.94 74.56 18.77 30.62 75.20 19.75 29.83 74.35 3 0 19.54-999 ?-999 ?-999 ? O2 SO4 B 4 mGLU^B 299 17.27 31.64 73.66 16.78 30.78 73.80 16.64 34.07 73.29 16.93 35.09 72.66 16.94 32.65 72.68 15.85 32.13 71.75 2 0 21.59-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 300 16.07 34.14 74.50 15.78 33.28 74.92 17.24 36.15 75.43 17.29 37.35 75.29 15.93 35.43 75.11 15.15 35.12 76.38 3 0 21.10-999 ?-999 ?-999 ? O2 SO4 B 4 mLEU^B 301 18.30 35.47 75.87 18.15 34.51 76.06 20.07 36.63 74.67 20.65 37.66 74.54 19.58 36.19 76.01 20.66 35.35 76.70 3 0 17.33-999 ?-999 ?-999 ? O2 SO4 B 4 mMETB 302 19.85 35.83 73.65 19.31 35.01 73.86 19.69 37.39 71.83 20.30 38.24 71.24 20.38 36.14 72.33 20.16 34.97 71.38 2 0 18.15-999 ?-999 ?-999 ? O1 SO4 B 4 mSER^B 303 18.42 37.51 72.08 18.01 36.75 72.60 18.17 39.93 72.32 18.29 40.99 71.69 17.68 38.65 71.64 16.19 38.45 71.89 2 0 20.92-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 304 18.44 39.87 73.61 18.27 38.98 74.05 20.31 41.42 73.74 20.65 42.61 73.68 18.94 41.02 74.31 19.05 40.73 75.75 2 0 18.94-999 ?-999 ?-999 ? O2 SO4 B 4 mILE^B 305 21.10 40.43 73.35 20.70 39.51 73.35 22.40 41.29 71.55 23.13 42.21 71.22 22.46 40.71 72.94 23.36 39.46 72.97 3 0 16.40-999 ?-999 ?-999 ? O1 SO4 B 4 mGLU^B 306 21.55 40.76 70.69 21.00 40.01 71.06 20.98 42.73 69.36 21.44 43.58 68.61 21.46 41.28 69.35 20.45 40.46 68.57 2 0 19.23-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 307 20.02 42.99 70.24 19.74 42.20 70.79 20.50 45.40 70.51 20.40 46.40 69.85 19.45 44.31 70.39 18.55 44.31 71.59 2 0 21.14-999 ?-999 ?-999 ? O1 SO4 B 4 mARG^B 308 21.46 45.22 71.39 21.38 44.34 71.87 23.42 46.24 70.53 23.79 47.29 70.09 22.51 46.15 71.68 23.33 45.56 72.79 2 0 18.90-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 309 23.82 45.10 70.05 23.46 44.29 70.52 24.09 45.69 67.72 24.80 46.20 66.90 24.70 45.03 68.93 25.01 43.57 68.62 3 0 18.36-999 ?-999 ?-999 ? O1 SO4 B 4 mASN^B 310 22.77 45.68 67.58 22.25 45.25 68.32 21.87 47.73 66.64 20.81 48.23 66.26 22.19 46.29 66.42 20.96 45.53 65.94 2 0 22.11-999 ?-999 ?-999 ? O1 SO4 B 4 mGLN^B 311 22.80 48.44 67.22 23.63 47.94 67.47 23.68 50.51 66.70 24.74 49.94 66.45 22.60 49.81 67.46 22.71 50.12 68.93 2 0 22.95-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 312 23.43 51.75 66.34 22.59 52.13 66.73 25.73 52.60 65.90 26.58 52.65 65.06 24.29 52.51 65.47 23.66 53.89 65.52 3 0 24.77-999 ?-999 ?-999 ? O1 SO4 B 4 mASP^B 313 26.00 52.65 67.19 25.20 52.63 67.78 28.21 51.48 67.33 29.42 51.56 67.17 27.40 52.72 67.66 27.50 52.99 69.17 2 0 22.00-999 ?-999 ?-999 ? O4 SO4 B 4 mMETB 314 27.53 50.34 67.21 26.54 50.42 67.33 28.15 48.63 65.49 29.10 48.07 64.97 28.23 49.10 66.92 27.70 47.98 67.82 2 0 19.93-999 ?-999 ?-999 ? O1 SO4 B 4 mHIS^B 315 27.00 48.80 64.87 26.33 49.35 65.38 25.86 49.18 62.77 24.64 49.11 62.87 26.75 48.23 63.55 26.06 46.88 63.71 3 0 22.50-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 316 26.46 50.07 61.99 27.43 49.90 61.82 24.75 50.84 60.30 23.88 51.63 59.97 25.69 51.19 61.44 26.60 52.32 61.04 2 0 26.06-999 ?-999 ?-999 ? O1 SO4 B 4 mASP^B 317 24.89 49.64 59.74 25.66 49.10 60.07 22.86 48.25 59.26 22.26 47.48 58.52 23.95 49.19 58.71 24.72 48.49 57.60 2 0 27.90-999 ?-999 ?-999 ? O1 SO4 B 4 mHIS^B 318 22.58 48.36 60.54 23.00 49.16 60.98 20.31 47.29 60.71 19.69 46.24 60.78 21.74 47.39 61.24 21.71 47.68 62.76 3 0 26.37-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 319 19.78 48.38 60.19 20.40 49.15 60.11 18.16 47.46 58.60 17.34 46.53 58.67 18.38 48.40 59.78 17.95 49.84 59.44 3 0 29.77-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 320 18.92 47.69 57.53 19.54 48.48 57.61 19.51 45.49 56.58 18.96 44.46 56.18 18.84 46.85 56.34 19.43 47.56 55.13 2 0 31.49-999 ?-999 ?-999 ? O1 SO4 B 4 mASN^B 321 20.66 45.46 57.25 20.95 46.36 57.59 21.72 43.91 58.92 22.86 43.96 59.35 21.41 44.22 57.47 22.71 44.27 56.68 2 0 28.45-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 322 20.70 43.57 59.69 19.83 43.48 59.22 21.69 42.17 61.39 21.58 41.19 60.70 20.88 43.37 61.11 19.46 43.10 61.61 3 0 25.69-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 323 22.51 42.28 62.41 22.56 43.21 62.76 22.34 40.22 63.72 21.43 40.63 64.42 23.27 41.19 63.00 24.21 41.81 64.01 3 0 22.33-999 ?-999 ?-999 ? O1 SO4 B 4 mLYS^B 324 22.56 38.93 63.57 23.36 38.71 63.00 22.52 36.71 64.62 23.47 36.30 63.95 21.69 37.92 64.18 20.57 37.52 63.21 2 0 22.07-999 ?-999 ?-999 ? O1 SO4 B 4 mPHE^B 325 22.17 36.15 65.76 21.56 36.70 66.32 22.11 33.79 65.21 21.00 33.93 64.76 22.67 34.83 66.14 22.24 34.46 67.54 3 0 20.09-999 ?-999 ?-999 ? O1 SO4 B 4 mASP^B 326 22.88 32.74 64.94 23.74 32.73 65.45 22.40 30.30 64.59 23.19 29.42 64.26 22.49 31.70 63.99 23.46 31.65 62.81 2 0 22.34-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 327 21.38 30.07 65.43 20.75 30.83 65.57 21.30 27.61 65.07 21.73 26.52 65.41 21.25 28.76 66.07 19.85 28.83 66.70 3 0 22.61-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 328 20.87 27.84 63.85 20.56 28.78 63.68 22.29 26.14 62.68 22.45 24.95 62.47 20.88 26.75 62.85 20.31 27.22 61.55 2 0 25.75-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 329 23.32 26.96 62.82 23.08 27.92 62.93 24.95 25.33 63.81 25.78 24.47 63.55 24.68 26.47 62.81 25.59 27.60 63.11 2 0 23.78-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 330 24.29 25.35 64.96 23.66 26.12 65.06 23.90 22.98 65.60 24.42 21.91 66.02 24.47 24.33 65.99 23.77 24.72 67.30 3 0 22.77-999 ?-999 ?-999 ? O1 SO4 B 4 mLEU^B 331 22.82 23.01 64.83 22.49 23.93 64.59 22.98 21.12 63.28 22.95 19.91 63.13 22.20 21.78 64.38 20.81 22.07 63.88 3 0 26.45-999 ?-999 ?-999 ? O1 SO4 B 4 mASP^B 332 23.66 21.94 62.50 23.56 22.90 62.76 25.73 20.82 61.88 26.25 19.91 61.24 24.47 21.50 61.37 24.81 22.69 60.46 2 0 27.45-999 ?-999 ?-999 ? O1 SO4 B 4 mALA^B 333 26.20 21.27 63.03 25.68 22.04 63.40 27.04 19.33 64.28 27.92 18.49 64.43 27.37 20.69 63.70 27.90 21.63 64.83 2 0 25.18-999 ?-999 ?-999 ? O1 SO4 B 4 mILE^B 334 25.76 19.12 64.60 25.15 19.90 64.49 25.66 16.82 64.00 25.33 17.03 62.85 25.34 17.82 65.09 23.85 17.76 65.39 3 0 27.09-999 ?-999 ?-999 ? O1 SO4 B 4 mPRO^B 335 26.36 15.75 64.37 26.62 15.70 65.33 25.46 14.00 62.89 24.44 13.95 63.57 26.68 14.74 63.38 27.58 13.79 64.15 3 0 28.09-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR^B 336 25.58 13.43 61.71 26.51 13.46 61.33 24.58 11.29 61.13 25.61 10.72 60.75 24.46 12.80 61.04 24.36 13.28 59.55 2 0 31.16-999 ?-999 ?-999 ? O2 PO4 A 1 mTHR^B 337 23.51 10.67 61.65 22.78 11.31 61.89 23.72 8.37 60.60 24.17 7.23 60.70 23.41 9.20 61.87 21.97 8.82 62.45 2 0 31.11-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^C 43 39.92 -12.91 102.06 39.74 -13.77 101.58 38.86 -11.03 103.32 37.80 -11.57 103.01 40.18 -11.61 102.77 40.95 -10.65 101.83 3 0 22.31-999 ?-999 ?-999 ? O4 SO4 C 3 mGLY^C 44 38.89 -9.99 104.15 37.98 -9.75 104.48 39.62 -7.91 105.08 38.60 -7.81 105.78 40.08 -9.25 104.54-999.99-999.99-999.99 1 0 24.10-999 ?-999 ?-999 ? O4 SO4 C 3 mGLU^C 45 40.36 -6.85 104.74 41.18 -7.08 104.21 39.55 -4.72 103.82 38.44 -4.96 103.32 39.97 -5.48 105.11 41.09 -4.83 105.99 2 0 24.16-999 ?-999 ?-999 ? O4 PO4 A 1 mALA^C 46 40.41 -3.88 103.28 41.31 -3.83 103.72 40.33 -4.01 100.99 40.96 -5.04 101.13 40.07 -3.09 102.14 40.91 -1.88 102.06 2 0 20.43-999 ?-999 ?-999 ? O4 PO4 A 1 mVAL^C 47 39.80 -3.66 99.84 39.24 -2.83 99.86 41.11 -3.66 97.98 40.86 -2.58 97.45 40.03 -4.43 98.68 38.79 -4.51 97.78 3 0 19.18-999 ?-999 ?-999 ? O4 PO4 A 1 mTHR^C 48 42.32 -4.15 97.97 42.41 -5.05 98.41 44.14 -4.13 96.25 44.87 -3.51 95.51 43.41 -3.40 97.37 44.44 -2.94 98.46 2 0 17.05-999 ?-999 ?-999 ? O4 PO4 A 1 mTHR^C 49 43.97 -5.45 96.15 43.34 -5.85 96.82 43.68 -6.65 94.09 42.45 -6.66 94.30 44.65 -6.23 95.15 45.37 -7.44 95.75 2 0 14.71-999 ?-999 ?-999 ? O4 SO4 C 3 mARG^C 50 44.22 -6.98 92.93 45.22 -6.94 92.92 42.62 -8.65 92.09 41.48 -8.81 91.68 43.39 -7.38 91.79 44.25 -7.62 90.58 2 0 12.28-999 ?-999 ?-999 ? O4 SO4 C 3 mALA^C 51 43.25 -9.54 92.83 44.18 -9.28 93.09 41.46 -10.55 94.12 40.42 -11.19 93.96 42.65 -10.79 93.23 43.63 -11.63 93.92 2 0 12.98-999 ?-999 ?-999 ? O4 SO4 C 3 mGLU^C 52 41.57 -9.63 95.06 42.44 -9.14 95.11 39.26 -8.96 95.05 38.17 -9.49 95.07 40.45 -9.43 95.93 40.81 -8.42 97.04 2 0 16.62-999 ?-999 ?-999 ? O4 SO4 C 3 mALA^C 53 39.51 -7.99 94.20 40.48 -7.74 94.20 37.75 -8.29 92.45 36.54 -8.12 92.22 38.48 -7.35 93.35 39.10 -6.29 92.49 2 0 16.61-999 ?-999 ?-999 ? O4 SO4 C 3 mLEU^C 54 38.51 -9.23 91.90 39.48 -9.23 92.15 37.06 -11.19 91.77 36.37 -11.98 91.14 37.94 -10.20 91.03 39.02 -10.92 90.28 3 0 15.09-999 ?-999 ?-999 ? O4 SO4 C 3 mTHR^C 55 37.07 -11.16 93.10 37.74 -10.55 93.52 34.81 -11.34 93.94 33.92 -11.94 94.48 36.15 -11.99 93.83 36.63 -12.32 95.26 2 0 18.04-999 ?-999 ?-999 ? O4 SO4 C 3 mILE^C 56 34.68 -10.11 93.46 35.55 -9.72 93.16 32.72 -9.66 92.03 33.23 -9.27 91.01 33.38 -9.43 93.40 33.53 -7.93 93.62 3 0 20.28-999 ?-999 ?-999 ? O4 SO4 C 3 mPRO^C 57 31.59 -10.32 92.02 31.12 -10.44 92.90 30.87 -9.73 89.74 31.12 -9.93 88.58 31.12 -10.81 90.75 29.83 -11.54 91.11 3 0 20.82-999 ?-999 ?-999 ? O2 SO4 C 3 mALA^C 58 30.36 -8.60 90.15 30.14 -8.57 91.12 31.48 -7.05 88.65 31.53 -6.67 87.48 30.15 -7.51 89.20 29.45 -6.34 89.84 2 0 21.79-999 ?-999 ?-999 ? O2 SO4 C 3 mVAL^C 59 32.54 -7.05 89.45 32.35 -7.29 90.40 34.31 -7.70 87.88 34.85 -7.32 86.83 33.86 -6.70 88.93 34.94 -6.63 90.03 3 0 18.56-999 ?-999 ?-999 ? O4 SO4 C 3 mLEU^C 60 34.08 -8.96 88.14 33.52 -9.14 88.95 33.82 -9.95 85.96 34.34 -10.21 84.89 34.60 -9.98 87.28 34.52 -11.36 87.96 3 0 16.48-999 ?-999 ?-999 ? O2 SO4 C 3 mARG^C 61 32.55 -9.64 86.06 32.24 -9.40 86.98 32.00 -8.44 84.03 32.06 -8.56 82.80 31.69 -9.64 84.90 30.23 -9.65 85.37 2 0 18.68-999 ?-999 ?-999 ? O2 SO4 C 3 mALA^C 62 32.17 -7.28 84.67 32.01 -7.35 85.66 33.94 -6.25 83.33 34.19 -5.89 82.16 32.57 -6.04 83.96 32.60 -4.87 84.89 2 0 18.87-999 ?-999 ?-999 ? O2 SO4 C 3 mARG^C 63 34.82 -6.90 84.08 34.56 -7.09 85.02 35.97 -8.18 82.26 36.64 -7.95 81.27 36.08 -7.27 83.47 37.03 -7.90 84.47 2 0 15.13-999 ?-999 ?-999 ? O2 SO4 C 3 mASN^C 64 35.19 -9.23 82.35 34.66 -9.31 83.19 34.64 -9.43 80.01 35.22 -9.53 78.96 35.14 -10.15 81.24 34.22 -11.31 81.54 2 0 14.93-999 ?-999 ?-999 ? O2 SO4 C 3 mLEU^C 65 33.58 -8.67 80.16 33.19 -8.64 81.08 34.08 -7.03 78.43 34.21 -6.97 77.24 33.04 -7.94 79.02 31.81 -7.14 79.43 3 0 17.78-999 ?-999 ?-999 ? O2 SO4 C 3 mLEU^C 66 34.82 -6.30 79.24 34.65 -6.46 80.21 37.02 -6.02 78.12 37.34 -5.86 76.96 35.78 -5.35 78.68 36.26 -4.36 79.75 3 0 16.48-999 ?-999 ?-999 ? O2 SO4 C 3 mSER^C 67 37.74 -6.75 78.96 37.35 -6.86 79.87 38.92 -8.39 77.47 39.84 -8.54 76.73 39.00 -7.32 78.53 39.70 -7.92 79.72 2 0 12.83-999 ?-999 ?-999 ? O2 SO4 C 3 mTHR^C 68 37.87 -9.18 77.43 37.15 -8.96 78.09 37.42 -9.72 75.11 37.81 -10.25 74.06 37.80 -10.27 76.46 36.82 -11.32 76.88 2 0 13.39-999 ?-999 ?-999 ? O2 SO4 C 3 mTHR^C 69 36.66 -8.65 75.12 36.38 -8.31 76.01 37.55 -7.49 73.19 37.79 -7.73 72.05 36.31 -8.06 73.84 35.28 -6.99 74.08 2 0 16.48-999 ?-999 ?-999 ? O2 SO4 C 3 mVAL^C 70 38.33 -6.76 73.96 37.99 -6.60 74.89 40.37 -7.35 72.93 40.74 -7.31 71.77 39.57 -6.22 73.47 40.39 -5.52 74.57 3 0 14.84-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 71 40.61 -8.36 73.76 40.22 -8.25 74.68 40.88 -10.16 72.06 41.66 -10.56 71.26 41.40 -9.52 73.34 41.48 -10.55 74.40 2 0 12.45-999 ?-999 ?-999 ? O1 SO4 C 3 mARG^C 72 39.59 -10.20 71.83 39.02 -9.74 72.51 39.18 -10.07 69.41 38.99 -10.55 68.30 39.10 -10.90 70.66 37.67 -11.30 70.86 2 0 15.51-999 ?-999 ?-999 ? O2 SO4 C 3 mTHR^C 73 39.47 -8.81 69.58 39.77 -8.53 70.49 40.63 -7.83 67.68 41.67 -7.49 68.23 39.32 -7.93 68.46 38.90 -6.59 68.94 2 0 17.50-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 74 40.59 -8.13 66.40 39.69 -8.32 66.02 42.45 -6.79 65.50 41.77 -5.78 65.36 41.80 -8.15 65.64 41.32 -8.63 64.25 3 0 18.15-999 ?-999 ?-999 ? O1 SO4 C 3 mLEU^C 75 43.78 -6.80 65.50 44.19 -7.68 65.75 44.83 -5.70 63.65 45.18 -6.75 63.14 44.54 -5.64 65.16 45.84 -5.63 65.95 3 0 18.08-999 ?-999 ?-999 ? O1 SO4 C 3 mVAL^C 76 44.72 -4.57 62.96 44.74 -3.73 63.50 45.25 -3.39 60.87 45.34 -2.29 61.44 44.57 -4.59 61.55 43.10 -4.63 61.26 3 0 21.60-999 ?-999 ?-999 ? O1 SO4 C 3 mCYH^C 77 45.71 -3.61 59.64 45.47 -4.50 59.25 46.30 -2.56 57.45 46.24 -3.58 56.78 46.51 -2.61 58.96 47.97 -2.93 59.25 2 0 24.19-999 ?-999 ?-999 ? O1 SO4 C 3 mASP^C 78 46.25 -1.39 56.87 46.24 -0.60 57.48 47.57 -1.68 54.82 47.69 -2.22 53.74 46.20 -1.36 55.40 45.69 -0.02 54.85 2 0 27.95-999 ?-999 ?-999 ? O1 SO4 C 3 mGLY^C 79 48.62 -1.38 55.53 48.48 -0.85 56.36 50.07 -3.31 55.39 49.20 -3.99 55.89 49.88 -1.84 55.07-999.99-999.99-999.99 1 0 27.66-999 ?-999 ?-999 ? O1 SO4 C 3 mTHR^C 80 51.28 -3.76 55.13 51.84 -3.18 54.54 51.72 -4.92 57.22 52.13 -3.93 57.83 51.72 -5.00 55.68 53.07 -5.46 55.09 2 0 26.03-999 ?-999 ?-999 ? O1 SO4 C 3 mLEU^C 81 51.23 -6.00 57.80 51.04 -6.73 57.14 52.26 -6.40 59.96 53.01 -7.27 59.58 50.97 -6.14 59.22 50.06 -7.34 59.40 3 0 22.31-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 82 52.48 -5.69 61.06 51.75 -5.04 61.27 53.87 -7.24 62.42 52.90 -7.90 62.84 53.67 -5.83 61.88 53.39 -4.90 63.04 3 0 20.03-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 83 55.11 -7.72 62.41 55.80 -7.08 62.08 54.88 -9.38 64.25 54.40 -10.49 64.51 55.38 -9.09 62.85 56.91 -9.17 62.81 3 0 18.61-999 ?-999 ?-999 ? O1 SO4 C 3 mPHE^C 84 54.96 -8.39 65.14 55.28 -7.51 64.78 53.12 -8.95 66.72 52.74 -9.54 67.72 54.60 -8.63 66.54 55.04 -7.50 67.46 3 0 15.02-999 ?-999 ?-999 ? O1 SO4 C 3 mVAL^C 85 52.30 -8.57 65.75 52.75 -8.18 64.95 50.37 -10.18 65.96 49.57 -10.51 66.82 50.85 -8.74 65.89 50.07 -7.95 64.83 3 0 15.20-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 86 50.82 -11.04 65.06 51.39 -10.60 64.37 51.32 -13.34 66.04 50.96 -14.48 66.25 50.49 -12.48 65.09 50.80 -12.96 63.67 3 0 15.61-999 ?-999 ?-999 ? O1 SO4 C 3 mVAL^C 87 52.43 -12.82 66.58 52.54 -11.84 66.42 53.61 -12.95 68.67 54.03 -11.82 68.74 53.38 -13.61 67.32 54.73 -13.66 66.55 3 0 13.64-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 88 53.32 -13.66 69.75 52.86 -14.53 69.58 54.88 -13.94 71.51 56.01 -13.48 71.37 53.66 -13.16 71.08 52.55 -13.36 72.03 2 0 10.00-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 89 54.67 -15.16 71.98 53.71 -15.40 72.10 56.13 -16.78 71.06 55.28 -17.27 70.32 55.77 -16.05 72.30 55.38 -17.01 73.31 2 0 10.36-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 90 57.42 -16.90 70.83 57.99 -16.42 71.49 57.71 -19.14 69.93 57.31 -19.53 71.05 57.92 -17.67 69.69 59.40 -17.33 69.67 3 0 14.07-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 91 57.92 -19.97 68.92 58.30 -19.54 68.10 58.30 -22.17 70.14 57.62 -23.00 70.79 57.61 -21.37 69.02 57.99 -21.88 67.65 3 0 16.03-999 ?-999 ?-999 ? O3 SO4 C 3 mGLY^C 92 59.59 -21.91 70.37 59.98 -21.19 69.79 60.75 -21.82 72.61 61.69 -21.03 72.54 60.37 -22.65 71.39-999.99-999.99-999.99 1 0 16.12-999 ?-999 ?-999 ? O3 SO4 C 3 mALA^C 93 60.01 -21.99 73.71 59.29 -22.67 73.58 59.41 -21.97 76.10 58.69 -22.92 75.83 60.24 -21.28 74.99 59.85 -19.79 74.85 2 0 13.11-999 ?-999 ?-999 ? O3 SO4 C 3 mALA^C 94 59.51 -21.51 77.35 60.29 -20.91 77.50 57.54 -20.73 78.72 56.95 -20.66 79.80 58.52 -21.90 78.40 59.23 -22.34 79.64 2 0 10.94-999 ?-999 ?-999 ? O3 SO4 C 3 mTHR^C 95 57.40 -19.80 77.79 58.05 -19.88 77.03 55.51 -18.93 76.65 55.74 -18.28 75.65 56.39 -18.77 77.86 56.97 -17.32 77.87 2 0 7.77-999 ?-999 ?-999 ? O3 SO4 C 3 mMETC 96 54.50 -19.80 76.74 54.44 -20.26 77.63 52.46 -19.08 75.67 51.32 -19.45 75.75 53.58 -20.07 75.67 52.97 -21.43 75.87 2 0 9.02-999 ?-999 ?-999 ? O3 SO4 C 3 mGLN^C 97 52.79 -17.81 75.57 53.77 -17.66 75.48 51.34 -16.58 74.21 52.10 -16.34 73.33 51.82 -16.75 75.60 52.48 -15.47 76.05 2 0 -6.87-999 ?-999 ?-999 ? O1 SO4 C 3s mTHR^C 98 50.06 -16.75 74.02 49.59 -17.12 74.83 49.06 -14.96 72.60 49.03 -14.18 73.57 49.39 -16.44 72.75 48.04 -17.11 72.61 2 0 9.16-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 99 48.82 -14.56 71.37 48.86 -15.26 70.66 47.24 -12.72 71.81 47.10 -11.56 72.13 48.53 -13.15 71.15 48.42 -13.06 69.62 3 0 9.92-999 ?-999 ?-999 ? O1 SO4 C 3 mPHE^C 100 46.31 -13.65 71.97 46.56 -14.54 71.57 45.32 -13.19 74.13 44.84 -12.23 74.70 45.05 -13.42 72.67 44.12 -14.64 72.50 3 0 10.12-999 ?-999 ?-999 ? O2 SO4 C 3 mHIS^C 101 46.09 -14.04 74.76 46.45 -14.80 74.21 47.21 -12.58 76.38 47.10 -11.89 77.39 46.34 -13.82 76.17 46.88 -15.09 76.86 3 0 6.41-999 ?-999 ?-999 ? O2 SO4 C 3 mARG^C 102 47.99 -12.21 75.39 47.96 -12.78 74.57 47.93 -9.84 75.63 48.14 -8.97 76.42 48.82 -11.04 75.55 49.81 -10.94 74.39 2 0 5.74-999 ?-999 ?-999 ? O1 SO4 C 3 mMETC 103 46.92 -9.79 74.78 46.80 -10.58 74.18 45.22 -8.64 76.00 44.94 -7.63 76.57 46.10 -8.63 74.78 45.23 -8.60 73.52 2 0 8.51-999 ?-999 ?-999 ? O1 SO4 C 3 mLEU^C 104 44.80 -9.82 76.38 45.15 -10.60 75.86 44.56 -9.44 78.75 43.97 -8.66 79.53 43.89 -9.94 77.47 43.52 -11.41 77.64 3 0 8.08-999 ?-999 ?-999 ? O2 SO4 C 3 mALA^C 105 45.80 -9.89 78.97 46.18 -10.48 78.25 46.75 -8.00 80.22 46.79 -7.38 81.30 46.52 -9.52 80.17 47.83 -10.24 80.18 2 0 5.31-999 ?-999 ?-999 ? O1 SO4 C 3 mTHR^C 106 46.97 -7.44 79.05 46.94 -8.10 78.30 46.03 -5.17 79.15 46.11 -4.14 79.79 47.24 -6.02 78.86 47.63 -5.76 77.39 2 0 7.50-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 107 44.89 -5.60 78.66 44.95 -6.42 78.09 43.47 -4.91 80.43 43.13 -3.94 81.02 43.66 -4.91 78.94 42.52 -5.59 78.26 2 0 10.55-999 ?-999 ?-999 ? O1 SO4 C 3 mASP^C 108 43.74 -6.03 81.05 44.07 -6.79 80.48 44.48 -5.23 83.17 44.06 -4.53 84.06 43.56 -6.14 82.45 43.89 -7.53 82.87 2 0 9.26-999 ?-999 ?-999 ? O4 SO4 C 3 mASP^C 109 45.76 -5.25 82.79 45.97 -5.88 82.05 46.29 -2.93 83.40 46.34 -2.18 84.37 46.73 -4.40 83.44 48.06 -4.52 82.73 2 0 8.64-999 ?-999 ?-999 ? O4 SO4 C 3 mLEU^C 110 45.84 -2.53 82.25 45.77 -3.25 81.55 44.33 -0.78 82.90 44.31 0.26 83.49 45.49 -1.15 82.04 45.10 -0.94 80.58 3 0 9.34-999 ?-999 ?-999 ? O3 PO4 C 2 mLEU^C 111 43.34 -1.64 82.94 43.52 -2.48 82.42 42.29 -1.21 85.15 41.78 -0.28 85.72 42.12 -1.39 83.66 41.29 -2.61 83.44 3 0 10.61-999 ?-999 ?-999 ? O2 PO4 C 2 mPHE^C 112 42.99 -2.17 85.76 43.30 -2.90 85.15 44.42 -1.35 87.64 44.33 -0.74 88.70 43.27 -2.18 87.19 43.53 -3.59 87.64 3 0 11.07-999 ?-999 ?-999 ? O3 PO4 C 2 mASN^C 113 45.52 -1.36 86.89 45.44 -1.85 86.03 47.10 0.56 86.56 47.94 1.31 86.96 46.73 -0.67 87.34 47.85 -1.66 87.34 2 0 8.72-999 ?-999 ?-999 ? O3 PO4 C 2 mGLY^C 114 46.48 0.80 85.43 45.85 0.08 85.13 47.91 2.02 83.73 48.12 3.00 83.00 46.75 2.05 84.72-999.99-999.99-999.99 1 0 5.58-999 ?-999 ?-999 ? O3 PO4 C 2 mVAL^C 115 48.64 0.91 83.70 48.33 0.19 84.32 49.98 -0.65 82.50 49.45 -1.50 83.21 49.79 0.78 82.84 51.04 1.19 83.56 3 0 7.16-999 ?-999 ?-999 ? O3 PO4 C 2 mALA^C 116 50.74 -0.93 81.43 51.04 -0.12 80.93 52.39 -2.29 80.38 52.74 -1.26 79.84 51.08 -2.32 81.06 50.05 -2.91 80.15 2 0 9.88-999 ?-999 ?-999 ? O1 SO4 C 3 mCYH^C 117 53.12 -3.41 80.40 52.74 -4.11 81.01 54.38 -4.80 78.75 53.98 -5.90 79.18 54.36 -3.57 79.61 55.54 -3.71 80.52 2 0 9.29-999 ?-999 ?-999 ? O1 SO4 C 3 mTRP^C 118 54.88 -4.63 77.54 54.96 -3.67 77.27 56.75 -5.75 76.66 57.35 -4.68 76.59 55.26 -5.76 76.68 54.76 -5.54 75.24 3 0 8.66-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 119 57.36 -6.93 76.71 56.75 -7.70 76.89 59.05 -7.46 75.10 58.65 -8.53 74.71 58.81 -7.04 76.52 59.40 -8.04 77.45 2 0 10.18-999 ?-999 ?-999 ? O1 SO4 C 3 mLEU^C 120 59.70 -6.61 74.33 60.09 -5.82 74.80 61.02 -7.73 72.61 62.08 -7.57 73.24 59.82 -6.85 72.93 60.00 -5.55 72.18 3 0 12.85-999 ?-999 ?-999 ? O1 SO4 C 3 mASP^C 121 60.83 -8.63 71.64 59.87 -8.75 71.37 62.37 -8.64 69.77 61.79 -8.78 68.70 61.90 -9.38 71.00 61.37 -10.72 70.55 2 0 14.79-999 ?-999 ?-999 ? O1 SO4 C 3 mARG^C 122 63.44 -7.87 69.91 63.78 -7.78 70.85 65.22 -7.99 68.25 66.09 -8.36 69.04 64.03 -7.21 68.74 64.48 -5.80 69.08 2 0 18.32-999 ?-999 ?-999 ? O1 SO4 C 3 mASP^C 123 65.28 -8.22 66.95 64.51 -7.88 66.43 67.55 -7.96 66.09 67.50 -6.80 66.50 66.42 -8.94 66.39 66.00 -9.73 65.14 2 0 21.23-999 ?-999 ?-999 ? O1 SO4 C 3 mGLU^C 124 68.54 -8.39 65.33 68.40 -9.26 64.87 69.64 -6.45 64.28 70.51 -5.61 64.28 69.75 -7.60 65.24 70.89 -8.45 64.85 2 0 24.66-999 ?-999 ?-999 ? O1 SO4 C 3 mSER^C 125 68.57 -6.39 63.50 68.00 -7.21 63.51 67.46 -4.19 63.51 67.13 -3.09 63.02 68.26 -5.21 62.70 67.49 -5.62 61.45 2 0 25.84-999 ?-999 ?-999 ? O1 SO4 C 3 mGLY^C 126 67.15 -4.56 64.74 67.59 -5.41 65.05 64.78 -3.86 65.17 64.00 -3.04 65.58 66.25 -3.76 65.54-999.99-999.99-999.99 1 0 23.04-999 ?-999 ?-999 ? O1 SO4 C 3 mTHR^C 127 64.40 -4.87 64.41 65.14 -5.50 64.15 62.39 -5.95 65.01 62.97 -6.99 65.32 63.00 -5.01 64.01 62.81 -5.47 62.48 2 0 21.73-999 ?-999 ?-999 ? O1 SO4 C 3 mCYH^C 128 61.26 -5.53 65.58 60.93 -4.66 65.22 59.84 -7.39 65.95 58.95 -7.12 65.16 60.59 -6.29 66.62 59.60 -5.37 67.35 2 0 17.98-999 ?-999 ?-999 ? O1 SO4 C 3 mILE^C 129 60.20 -8.63 66.24 60.92 -8.70 66.93 58.53 -10.52 66.44 57.88 -11.41 65.97 59.55 -9.77 65.56 60.57 -10.77 65.02 3 0 17.51-999 ?-999 ?-999 ? O1 SO4 C 3 mGLY^C 130 58.43 -10.14 67.71 59.10 -9.46 67.99 57.42 -9.93 69.92 58.40 -9.23 70.21 57.42 -10.69 68.61-999.99-999.99-999.99 1 0 13.73-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 131 56.35 -10.03 70.69 55.64 -10.64 70.36 55.44 -10.06 72.90 54.40 -10.62 72.55 56.28 -9.28 71.91 55.67 -7.89 71.64 2 0 10.61-999 ?-999 ?-999 ? O1 SO4 C 3 mILE^C 132 55.87 -10.09 74.15 56.76 -9.66 74.33 54.76 -9.77 76.29 55.58 -8.98 76.69 55.07 -10.71 75.16 55.74 -11.98 75.78 3 0 6.98-999 ?-999 ?-999 ? O1 SO4 C 3 mHIS^C 133 53.56 -9.90 76.82 52.95 -10.52 76.32 53.88 -9.80 79.18 53.93 -11.00 79.31 53.19 -9.21 78.01 51.72 -9.40 78.24 3 0 -4.53-999 ?-999 ?-999 ? O1 SO4 C 3s mILE^C 134 54.35 -8.94 80.06 54.21 -7.99 79.81 54.34 -8.76 82.48 53.81 -7.65 82.40 55.02 -9.39 81.28 56.47 -8.94 81.28 3 0 4.87-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 135 54.37 -9.44 83.61 54.99 -10.22 83.60 54.02 -7.77 85.36 55.21 -7.47 85.26 53.53 -9.01 84.74 53.72 -10.15 85.74 3 0 4.57-999 ?-999 ?-999 ? O4 SO4 C 3 mLEU^C 136 53.14 -7.06 86.04 52.24 -7.49 86.17 54.56 -5.83 87.54 55.34 -4.90 87.63 53.48 -5.77 86.54 52.28 -5.10 87.16 3 0 7.77-999 ?-999 ?-999 ? O4 SO4 C 3 mASP^C 137 54.58 -6.91 88.31 53.91 -7.61 88.06 56.93 -7.32 88.97 57.84 -7.26 89.76 55.53 -7.03 89.43 55.11 -8.06 90.46 2 0 9.51-999 ?-999 ?-999 ? O4 SO4 C 3 mTHR^C 138 57.09 -7.62 87.69 56.24 -7.67 87.17 59.01 -6.66 86.33 60.02 -6.83 85.70 58.41 -7.84 87.10 58.38 -9.04 86.13 2 0 9.75-999 ?-999 ?-999 ? O4 SO4 C 3 mTRP^C 139 58.45 -5.46 86.39 57.57 -5.42 86.87 58.88 -3.09 86.51 57.98 -3.03 87.33 59.11 -4.33 85.78 58.62 -4.17 84.38 3 0 11.83-999 ?-999 ?-999 ? O4 SO4 C 3 mGLN^C 140 59.68 -2.07 86.24 60.43 -2.28 85.62 60.23 0.30 86.19 61.07 0.00 85.39 59.43 -0.77 86.85 59.73 -0.79 88.33 2 0 14.30-999 ?-999 ?-999 ? O3 PO4 C 2 mILE^C 141 59.95 1.55 86.55 59.20 1.60 87.21 61.21 3.58 87.16 60.46 4.12 87.94 60.65 2.73 86.05 59.74 3.71 85.36 3 0 13.62-999 ?-999 ?-999 ? O3 PO4 C 2 mGLU^C 142 62.53 3.74 87.21 63.03 3.23 86.51 63.85 5.76 87.48 64.83 5.54 86.73 63.17 4.60 88.21 64.18 3.82 89.09 2 0 15.89-999 ?-999 ?-999 ? O3 PO4 C 2 mGLU^C 143 63.34 6.98 87.71 62.58 6.98 88.37 63.49 8.00 85.58 62.29 7.93 85.24 63.85 8.19 87.06 65.37 8.34 87.27 2 0 15.55-999 ?-999 ?-999 ? O1 PO4 C 2 mASN^C 144 64.51 7.84 84.73 65.41 8.00 85.14 64.74 6.08 82.96 65.04 5.83 81.82 64.31 7.48 83.32 65.08 8.44 82.42 2 0 15.54-999 ?-999 ?-999 ? O1 PO4 C 2 mTHR^C 145 64.78 5.17 83.91 64.41 5.43 84.80 64.27 2.83 83.80 63.58 2.84 84.81 65.34 3.88 83.60 66.54 3.58 84.52 2 0 17.33-999 ?-999 ?-999 ? O1 PO4 C 2 mVAL^C 146 64.15 1.94 82.84 64.74 2.07 82.04 64.03 -0.30 83.43 65.10 -0.56 82.89 63.22 0.86 82.95 62.59 0.54 81.58 3 0 16.62-999 ?-999 ?-999 ? O1 PO4 C 2 mARG^C 147 63.55 -1.00 84.45 62.69 -0.65 84.83 63.28 -3.32 84.83 62.14 -3.19 85.16 64.24 -2.17 84.94 64.67 -1.96 86.39 2 0 16.96-999 ?-999 ?-999 ? O4 SO4 C 3 mVAL^C 148 63.74 -4.44 84.30 64.68 -4.39 83.96 63.70 -6.63 85.00 64.88 -6.87 84.75 62.95 -5.61 84.22 62.83 -6.12 82.82 3 0 13.88-999 ?-999 ?-999 ? O3 SO4 C 3 mASN^C 149 63.02 -7.20 85.99 62.07 -6.91 86.05 64.85 -7.68 87.64 65.74 -8.48 87.96 63.65 -8.17 86.89 63.95 -9.45 86.13 2 0 13.83-999 ?-999 ?-999 ? O3 SO4 C 3 mGLY^C 150 64.82 -6.39 87.97 64.03 -5.90 87.62 67.04 -5.25 87.96 67.87 -4.49 88.46 65.87 -5.75 88.77-999.99-999.99-999.99 1 0 17.41-999 ?-999 ?-999 ? O3 SO4 C 3 mLYS^C 151 67.11 -5.67 86.70 66.35 -6.24 86.41 67.69 -4.22 84.89 66.64 -4.40 84.30 68.22 -5.31 85.82 68.77 -6.54 85.06 2 0 18.72-999 ?-999 ?-999 ? O3 SO4 C 3 mALA^C 152 68.39 -3.08 84.83 69.11 -3.01 85.51 68.22 -2.61 82.47 68.98 -3.54 82.21 68.11 -2.02 83.84 69.07 -0.87 83.95 2 0 20.07-999 ?-999 ?-999 ? O3 SO4 C 3 mVAL^C 153 67.46 -2.02 81.58 67.04 -1.17 81.89 67.29 -1.39 79.29 67.13 -0.24 79.68 67.28 -2.57 80.27 65.96 -3.41 80.30 3 0 18.85-999 ?-999 ?-999 ? O1 SO4 C 3 mASP^C 154 67.51 -1.68 78.04 67.77 -2.64 77.90 65.91 -0.32 76.76 65.05 -1.20 76.65 67.39 -0.68 76.97 67.95 -1.32 75.69 2 0 20.31-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 155 65.59 0.97 76.71 66.35 1.62 76.81 63.57 0.63 75.36 62.37 0.38 75.32 64.21 1.36 76.51 64.33 2.83 76.12 3 0 18.42-999 ?-999 ?-999 ? O1 PO4 C 2 mMETC 156 64.40 0.26 74.41 65.38 0.35 74.61 63.51 -1.67 73.29 63.02 -2.24 72.34 63.90 -0.23 73.19 65.00 -0.09 72.19 2 0 19.07-999 ?-999 ?-999 ? O1 SO4 C 3 mGLU^C 157 63.78 -2.30 74.43 64.13 -1.73 75.17 62.20 -3.87 75.12 61.78 -4.98 75.46 63.57 -3.71 74.53 64.60 -4.38 75.46 2 0 16.30-999 ?-999 ?-999 ? O1 SO4 C 3 mVAL^C 158 61.47 -2.77 75.21 61.81 -1.98 74.71 59.23 -1.84 75.37 59.60 -0.87 74.74 60.25 -2.75 76.00 60.63 -2.26 77.43 3 0 13.98-999 ?-999 ?-999 ? O1 SO4 C 3 mCYH^C 159 57.95 -2.12 75.55 57.79 -3.02 75.97 55.84 -0.99 76.19 55.19 -1.94 76.55 56.89 -1.16 75.15 56.19 -1.64 73.91 2 0 13.64-999 ?-999 ?-999 ? O1 SO4 C 3 mILE^C 160 55.68 0.23 76.67 56.16 0.95 76.17 53.66 1.24 77.44 53.81 2.25 76.80 54.87 0.47 77.83 55.61 1.26 78.87 3 0 11.82-999 ?-999 ?-999 ? O1 PO4 C 2 mPHE^C 161 52.49 0.79 77.89 52.57 0.01 78.51 50.64 2.12 78.72 50.64 1.63 79.82 51.22 1.36 77.55 50.26 0.26 77.27 3 0 9.57-999 ?-999 ?-999 ? O2 PO4 C 2 mVAL^C 162 50.08 3.29 78.47 50.14 3.56 77.51 47.92 4.08 79.32 47.43 4.30 78.23 49.43 4.10 79.51 49.87 5.55 79.41 3 0 5.75-999 ?-999 ?-999 ? O2 PO4 C 2 mGLY^C 163 47.17 3.84 80.38 47.65 3.86 81.25 44.94 4.80 80.03 45.42 5.74 79.50 45.76 3.56 80.21-999.99-999.99-999.99 1 0 5.20-999 ?-999 ?-999 ? O2 PO4 C 2 mILE^C 164 43.71 4.76 80.52 43.46 3.88 80.93 42.66 6.61 81.81 42.10 7.72 81.87 42.80 5.90 80.47 41.46 5.47 79.95 3 0 4.91-999 ?-999 ?-999 ? O2 PO4 C 2 mHIS^C 165 43.20 6.01 82.86 43.57 5.10 82.65 44.30 5.89 84.99 45.13 5.24 84.42 43.25 6.62 84.19 41.88 6.60 84.88 3 0 3.30-999 ?-999 ?-999 ? O3 PO4 A 1s mGLY^C 166 44.25 5.93 86.29 43.43 6.36 86.68 45.08 4.00 87.54 45.81 3.47 88.36 45.34 5.39 87.07-999.99-999.99-999.99 1 0 -4.20-999 ?-999 ?-999 ? O3 PO4 C 2s mGLY^C 167 43.99 3.42 87.07 43.45 3.97 86.44 42.61 2.02 88.55 42.63 2.81 89.51 43.66 2.06 87.47-999.99-999.99-999.99 1 0 7.52-999 ?-999 ?-999 ? O3 PO4 C 2 mLEU^C 168 41.69 1.09 88.39 41.80 0.54 87.56 41.15 0.54 90.74 40.48 0.80 91.73 40.64 0.90 89.34 39.74 -0.24 88.88 3 0 10.01-999 ?-999 ?-999 ? O3 PO4 A 1 mLEU^C 169 42.30 -0.09 90.81 42.70 -0.36 89.93 43.26 0.92 92.77 43.32 0.96 93.96 42.89 -0.34 92.09 44.11 -1.22 92.00 3 0 11.82-999 ?-999 ?-999 ? O3 PO4 A 1 mTHR^C 170 43.55 1.99 92.07 43.67 1.85 91.08 42.25 3.78 93.01 41.80 3.99 94.11 43.67 3.24 92.79 44.57 4.26 92.04 2 0 9.00-999 ?-999 ?-999 ? O4 PO4 A 1 mHIS^C 171 41.51 3.99 91.94 41.82 3.55 91.10 39.18 4.16 92.75 38.46 4.82 93.48 40.32 4.82 92.06 39.85 5.28 90.71 3 0 8.46-999 ?-999 ?-999 ? O4 PO4 A 1 mALA^C 172 38.96 2.89 92.50 39.70 2.41 92.03 37.91 1.39 94.08 37.08 0.53 94.38 37.70 2.29 92.89 37.07 1.52 91.73 2 0 12.03-999 ?-999 ?-999 ? O4 PO4 A 1 mSER^C 173 39.02 1.58 94.78 39.59 2.36 94.53 38.25 0.69 96.90 37.75 -0.32 97.32 39.32 0.64 95.83 40.70 0.93 96.39 2 0 13.93-999 ?-999 ?-999 ? O4 PO4 A 1 mGLU^C 174 37.89 1.88 97.32 38.39 2.63 96.89 35.51 1.48 97.86 34.77 0.91 98.64 36.85 2.05 98.32 36.68 3.54 98.58 2 0 15.73-999 ?-999 ?-999 ? O4 PO4 A 1 mTHR^C 175 35.17 1.60 96.59 35.85 2.00 95.98 33.83 -0.34 96.09 32.83 -0.96 96.38 33.83 1.16 96.19 33.26 1.90 94.96 2 0 16.71-999 ?-999 ?-999 ? O4 PO4 A 1 mPHE^C 176 34.94 -0.94 95.74 35.66 -0.31 95.43 35.01 -2.94 97.23 34.52 -4.04 97.43 35.06 -2.41 95.81 36.38 -2.94 95.21 3 0 18.10-999 ?-999 ?-999 ? O4 PO4 A 1 mTHR^C 177 35.56 -2.22 98.19 36.00 -1.37 97.91 34.04 -2.67 99.95 33.47 -3.67 100.41 35.48 -2.69 99.53 36.23 -1.79 100.45 2 0 20.04-999 ?-999 ?-999 ? O4 PO4 A 1 mASP^C 178 33.43 -1.53 99.75 34.01 -0.79 99.40 31.21 -2.47 99.32 30.29 -2.99 99.88 32.03 -1.39 100.02 31.55 0.00 99.57 2 0 21.36-999 ?-999 ?-999 ? O4 PO4 A 1 mALA^C 179 31.54 -2.78 98.08 32.35 -2.31 97.74 30.85 -5.11 97.92 29.85 -5.85 97.99 30.75 -3.74 97.32 31.18 -3.79 95.90 2 0 22.19-999 ?-999 ?-999 ? O4 PO4 A 1 mARG^C 180 32.05 -5.47 98.36 32.78 -4.79 98.30 31.68 -6.79 100.26 31.12 -7.78 100.68 32.24 -6.78 98.87 33.70 -7.09 98.90 2 0 24.12-999 ?-999 ?-999 ? O4 PO4 A 1 mASN^C 181 31.86 -5.70 100.99 32.26 -4.92 100.50 30.01 -5.84 102.61 29.57 -6.40 103.57 31.48 -5.70 102.40 31.94 -4.45 103.13 2 0 25.63-999 ?-999 ?-999 ? O4 PO4 A 1 mLEU^C 182 29.27 -5.29 101.67 29.82 -4.84 100.97 27.26 -6.71 101.58 26.25 -7.01 102.20 27.82 -5.32 101.65 27.32 -4.58 100.44 3 0 24.70-999 ?-999 ?-999 ? O3 GOL A 350 mVAL^C 183 27.90 -7.56 100.80 28.69 -7.19 100.32 27.64 -9.68 102.01 26.75 -10.41 102.47 27.43 -8.94 100.69 28.07 -9.66 99.50 3 0 26.55-999 ?-999 ?-999 ? O3 GOL A 350 mARG^C 184 28.77 -9.45 102.65 29.36 -8.80 102.18 28.22 -9.71 105.12 27.89 -10.51 105.96 29.10 -10.13 103.94 30.57 -9.88 104.30 2 0 25.17-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 185 27.90 -8.43 105.16 28.33 -7.86 104.46 25.66 -8.62 106.02 25.10 -9.03 107.03 26.99 -7.89 106.12 26.81 -6.39 105.89 2 0 21.53-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 186 25.18 -8.80 104.80 25.78 -8.47 104.07 23.88 -10.89 104.92 22.82 -11.45 105.24 23.88 -9.43 104.54 23.56 -9.32 103.11 2 0 22.32-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 187 25.05 -11.52 104.80 25.77 -10.99 104.36 25.17 -12.95 106.83 24.46 -13.77 107.37 25.23 -12.89 105.29 26.52 -13.44 104.79 2 0 24.03-999 ?-999 ?-999 ? O3 GOL A 350 mARG^C 188 25.93 -12.10 107.52 26.55 -11.56 106.96 24.44 -11.63 109.36 23.80 -12.29 110.21 25.84 -11.98 108.98 26.65 -10.79 109.52 2 0 21.11-999 ?-999 ?-999 ? O3 GOL A 350 mVAL^C 189 23.97 -10.56 108.75 24.48 -10.26 107.95 21.58 -10.72 109.01 20.67 -10.62 109.77 22.79 -9.90 109.21 22.58 -8.57 108.52 3 0 18.58-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 190 21.52 -11.52 107.97 22.40 -11.70 107.52 19.62 -12.88 108.75 18.43 -12.78 109.08 20.20 -12.06 107.59 20.27 -12.89 106.27 2 0 20.56-999 ?-999 ?-999 ? O3 GOL A 350 mGLN^C 191 20.48 -13.69 109.35 21.42 -13.66 108.99 20.24 -13.95 111.81 19.45 -14.30 112.68 20.07 -14.55 110.44 20.79 -15.89 110.39 2 0 20.37-999 ?-999 ?-999 ? O3 GOL A 350 mASN^C 192 21.25 -13.07 111.97 21.81 -12.97 111.15 21.55 -10.83 113.08 22.59 -10.21 113.07 21.54 -12.33 113.24 22.89 -12.72 113.79 2 0 17.27-999 ?-999 ?-999 ? O3 GOL A 350 mPRO^C 193 20.38 -10.25 112.94 19.61 -10.88 113.09 20.70 -7.90 113.62 21.05 -6.82 113.28 20.18 -8.86 112.61 18.67 -8.73 112.58 3 0 14.78-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 194 20.72 -8.29 114.88 20.41 -9.23 115.02 22.65 -7.59 116.22 23.10 -8.66 116.63 21.16 -7.41 115.96 20.32 -7.68 117.21 2 0 11.84-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 195 23.42 -6.54 115.96 22.90 -5.74 115.68 25.31 -6.72 117.53 26.34 -7.30 117.80 24.89 -6.60 116.09 25.56 -5.36 115.49 2 0 12.98-999 ?-999 ?-999 ? O3 GOL A 350 mLEU^C 196 24.53 -6.17 118.45 23.66 -5.80 118.13 23.97 -6.70 120.80 22.86 -6.26 120.84 24.96 -6.13 119.83 25.25 -4.70 120.25 3 0 11.19-999 ?-999 ?-999 ? O3 GOL A 350 mILE^C 197 24.40 -7.64 121.61 25.33 -7.95 121.39 24.03 -7.59 124.05 25.22 -7.54 124.38 23.61 -8.18 122.69 23.75 -9.69 122.75 3 0 11.44-999 ?-999 ?-999 ? O3 GOL A 350 mGLU^C 198 23.04 -7.15 124.82 22.13 -7.22 124.42 22.74 -7.58 127.11 21.64 -8.06 126.94 23.28 -6.60 126.13 22.54 -5.29 126.29 2 0 10.46-999 ?-999 ?-999 ? O3 GOL A 350 mLEU^C 199 23.51 -7.87 128.14 24.44 -7.50 128.06 22.81 -7.72 130.42 23.75 -7.17 130.97 23.06 -8.65 129.27 24.14 -9.60 129.71 3 0 13.08-999 ?-999 ?-999 ? O1 GOL A 350 mARG^C 200 21.58 -7.56 130.82 20.92 -8.22 130.47 20.74 -7.05 132.96 19.79 -7.82 132.93 21.27 -6.50 131.69 20.18 -5.69 131.05 2 0 11.82-999 ?-999 ?-999 ? O1 GOL A 350 mGLN^C 201 21.30 -6.62 134.09 22.10 -6.03 133.98 19.68 -6.05 135.78 19.84 -4.85 135.68 20.75 -7.01 135.36 21.79 -7.08 136.44 2 0 14.38-999 ?-999 ?-999 ? O1 GOL A 350 mTHR^C 202 18.59 -6.63 136.27 18.65 -7.63 136.33 17.22 -6.00 138.18 16.25 -5.51 138.71 17.42 -5.89 136.69 16.18 -6.45 135.99 2 0 13.92-999 ?-999 ?-999 ? O1 GOL A 350 mASN^C 203 18.17 -6.64 138.85 18.99 -6.79 138.30 19.25 -6.71 141.01 20.36 -6.76 140.48 18.04 -7.08 140.23 18.09 -8.59 140.23 2 0 17.67-999 ?-999 ?-999 ? O1 GOL A 350 mASN^C 204 19.07 -6.48 142.31 18.12 -6.47 142.61 20.99 -7.61 143.50 22.00 -7.57 144.18 20.24 -6.28 143.19 19.83 -5.51 144.45 2 0 20.54-999 ?-999 ?-999 ? O1 GOL A 350 mALA^C 205 20.51 -8.75 142.94 19.71 -8.58 142.37 22.62 -10.13 143.23 23.30 -9.50 142.45 21.09 -10.11 143.13 20.67 -11.04 142.02 2 0 22.25-999 ?-999 ?-999 ? O1 GOL A 350 mGLN^C 206 23.17 -10.83 144.21 22.53 -11.32 144.80 25.08 -11.79 143.26 24.54 -12.90 143.10 24.62 -10.86 144.35 25.05 -11.39 145.73 2 0 24.80-999 ?-999 ?-999 ? O1 GOL A 350 mLEU^C 207 26.00 -11.33 142.44 26.22 -10.36 142.55 28.12 -11.92 141.44 28.57 -10.76 141.28 26.63 -12.19 141.46 26.08 -11.96 140.06 3 0 24.16-999 ?-999 ?-999 ? O1 GOL A 350 mSER^C 208 28.87 -13.00 141.59 28.39 -13.84 141.84 30.53 -12.57 139.96 29.70 -12.78 139.10 30.29 -12.93 141.40 30.95 -14.27 141.70 2 0 26.47-999 ?-999 ?-999 ? O1 GOL A 350 mPRO^C 209 31.68 -12.02 139.70 32.21 -11.72 140.49 32.11 -13.25 137.63 31.78 -13.35 136.45 32.09 -11.88 138.32 33.51 -11.34 138.46 3 0 25.14-999 ?-999 ?-999 ? O3 GOL A 350 mASP^C 210 32.51 -14.30 138.36 32.76 -14.08 139.30 31.17 -16.08 137.39 30.98 -16.65 136.34 32.56 -15.64 137.80 33.19 -16.58 138.82 2 0 27.26-999 ?-999 ?-999 ? O3 GOL A 350 mASP^C 211 30.19 -15.78 138.23 30.52 -15.41 139.10 28.39 -15.32 136.57 27.72 -15.93 135.73 28.78 -15.97 137.90 27.91 -15.35 138.99 2 0 25.29-999 ?-999 ?-999 ? O1 GOL A 350 mVAL^C 212 28.78 -14.07 136.39 29.26 -13.68 137.17 29.26 -13.99 134.01 28.65 -14.30 132.99 28.51 -13.35 135.16 28.92 -11.89 135.29 3 0 22.09-999 ?-999 ?-999 ? O1 GOL A 350 mASP^C 213 30.58 -14.19 134.18 30.91 -13.88 135.07 30.78 -16.02 132.61 30.80 -16.24 131.42 31.44 -14.80 133.16 32.78 -15.27 133.73 2 0 23.79-999 ?-999 ?-999 ? O3 GOL A 350 mARG^C 214 30.22 -16.83 133.50 30.33 -16.52 134.45 28.33 -17.81 132.16 28.21 -18.56 131.21 29.49 -18.04 133.12 28.93 -18.74 134.35 2 0 25.03-999 ?-999 ?-999 ? O1 GOL A 350 mILE^C 215 27.46 -16.85 132.43 27.66 -16.28 133.23 26.68 -16.00 130.32 26.05 -16.23 129.27 26.28 -16.70 131.58 25.02 -15.98 132.23 3 0 21.70-999 ?-999 ?-999 ? O1 GOL A 350 mILE^C 216 27.73 -15.16 130.39 28.13 -15.05 131.30 28.70 -15.53 128.27 28.48 -15.46 127.09 28.22 -14.49 129.19 29.37 -13.57 129.44 3 0 20.23-999 ?-999 ?-999 ? O3 GOL A 350 mASN^C 217 29.38 -16.52 128.80 29.49 -16.47 129.79 28.86 -18.44 127.33 29.01 -18.84 126.19 29.92 -17.58 127.96 30.82 -18.50 128.76 2 0 23.30-999 ?-999 ?-999 ? O3 GOL A 350 mGLY^C 218 27.83 -18.75 128.08 27.87 -18.41 129.02 26.04 -18.84 126.37 25.65 -19.48 125.39 26.73 -19.53 127.55-999.99-999.99-999.99 1 0 23.35-999 ?-999 ?-999 ? O1 GOL A 350 mTYR^C 219 25.87 -17.53 126.47 26.15 -17.13 127.34 26.29 -16.67 124.20 25.91 -16.69 123.06 25.32 -16.76 125.34 24.90 -15.36 125.77 3 0 19.94-999 ?-999 ?-999 ? O3 GOL A 350 mVAL^C 220 27.55 -16.54 124.53 27.74 -16.49 125.51 28.50 -17.77 122.72 28.65 -17.79 121.50 28.55 -16.45 123.51 29.97 -16.20 124.12 3 0 21.07-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 221 28.28 -18.86 123.43 28.18 -18.72 124.41 26.96 -20.19 121.84 27.01 -20.68 120.73 28.18 -20.17 122.76 28.10 -21.33 123.80 2 0 24.10-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 222 25.85 -19.67 122.34 25.94 -19.30 123.26 24.83 -18.88 120.33 24.47 -19.33 119.27 24.63 -19.65 121.59 23.54 -19.01 122.38 2 0 22.25-999 ?-999 ?-999 ? O3 GOL A 350 mARG^C 223 25.40 -17.71 120.45 25.70 -17.50 121.38 26.47 -17.37 118.23 26.30 -17.04 117.06 25.57 -16.82 119.31 26.10 -15.47 119.74 2 0 20.27-999 ?-999 ?-999 ? O3 GOL A 350 mARG^C 224 27.41 -18.22 118.63 27.53 -18.26 119.62 27.38 -20.24 117.17 27.86 -21.01 116.35 28.19 -19.00 117.65 29.61 -19.36 118.21 2 0 23.67-999 ?-999 ?-999 ? O3 GOL A 350 mGLY^C 225 26.15 -20.43 117.67 25.86 -19.74 118.32 25.49 -22.88 118.04 24.84 -23.88 117.71 25.33 -21.57 117.27-999.99-999.99-999.99 1 0 24.91-999 ?-999 ?-999 ? O3 GOL A 350 mARG^C 226 26.34 -22.93 119.06 26.91 -22.12 119.19 25.01 -24.19 120.66 24.34 -23.18 120.80 26.36 -24.16 119.89 27.61 -24.26 120.81 2 0 27.21-999 ?-999 ?-999 ? O3 GOL A 350 mASN^C 227 24.58 -25.37 121.07 25.18 -26.14 120.83 22.09 -24.99 121.01 21.05 -24.61 121.59 23.33 -25.51 121.79 23.48 -24.83 123.14 2 0 27.33-999 ?-999 ?-999 ? O1 GOL A 350 mSER^C 228 22.21 -24.99 119.68 23.11 -25.26 119.34 20.55 -23.20 119.10 19.38 -22.93 118.91 21.10 -24.61 118.82 20.01 -25.66 118.93 2 0 26.33-999 ?-999 ?-999 ? O1 GOL A 350 mGLY^C 229 21.43 -22.31 119.53 22.36 -22.67 119.68 20.43 -20.67 121.10 19.92 -19.59 121.33 21.08 -20.92 119.78-999.99-999.99-999.99 1 0 22.64-999 ?-999 ?-999 ? O1 GOL A 350 mVAL^C 230 20.45 -21.63 122.00 20.98 -22.44 121.74 20.74 -21.09 124.33 21.86 -21.61 124.42 19.76 -21.49 123.25 19.05 -22.79 123.59 3 0 22.39-999 ?-999 ?-999 ? O1 GOL A 350 mGLY^C 231 20.32 -20.13 125.15 19.39 -19.83 124.95 20.33 -19.45 127.48 19.09 -19.55 127.41 21.16 -19.58 126.23-999.99-999.99-999.99 1 0 20.96-999 ?-999 ?-999 ? O1 GOL A 350 mPHE^C 232 20.99 -19.25 128.61 21.98 -19.15 128.53 20.58 -17.85 130.53 21.73 -17.40 130.57 20.28 -19.17 129.86 20.65 -20.36 130.73 3 0 20.94-999 ?-999 ?-999 ? O1 GOL A 350 mSER^C 233 19.53 -17.25 131.09 18.68 -17.74 130.93 19.18 -16.31 133.25 18.02 -16.59 133.50 19.60 -16.01 131.85 18.64 -14.97 131.30 2 0 18.53-999 ?-999 ?-999 ? O1 GOL A 350 mSER^C 234 20.15 -16.17 134.15 21.02 -15.89 133.74 19.07 -15.32 136.06 18.69 -14.45 135.35 20.01 -16.38 135.56 21.36 -16.23 136.24 2 0 20.69-999 ?-999 ?-999 ? O1 GOL A 350 mSER^C 235 18.70 -15.38 137.32 19.26 -15.97 137.90 17.83 -13.14 137.79 18.85 -12.67 138.28 17.58 -14.61 137.77 17.19 -15.03 139.16 2 0 20.16-999 ?-999 ?-999 ? O1 GOL A 350 mGLY^C 236 16.86 -12.43 137.26 16.11 -12.98 136.89 17.60 -10.40 136.02 17.58 -9.19 135.80 16.86 -10.98 137.22-999.99-999.99-999.99 1 0 17.13-999 ?-999 ?-999 ? O1 GOL A 350 mLEU^C 237 18.26 -11.28 135.26 18.13 -12.22 135.55 18.27 -11.03 132.90 17.45 -11.92 132.83 19.11 -10.91 134.12 20.27 -11.87 133.99 3 0 15.39-999 ?-999 ?-999 ? O1 GOL A 350 mGLU^C 238 18.42 -10.12 131.97 19.15 -9.47 132.16 18.46 -9.80 129.56 19.34 -8.94 129.64 17.58 -10.08 130.77 16.57 -8.94 130.85 2 0 12.44-999 ?-999 ?-999 ? O1 GOL A 350 mVAL^C 239 18.22 -10.49 128.44 17.56 -11.24 128.49 18.13 -9.13 126.45 16.92 -9.28 126.35 18.94 -10.10 127.25 19.40 -11.24 126.32 3 0 11.54-999 ?-999 ?-999 ? O1 GOL A 350 mHIS^C 240 18.84 -8.12 125.93 19.80 -8.12 126.18 19.11 -6.97 123.83 20.32 -6.91 123.90 18.26 -7.10 125.06 18.19 -5.77 125.76 3 0 8.20-999 ?-999 ?-999 ? O1 GOL A 350 mGLU^C 241 18.43 -6.92 122.69 17.44 -6.98 122.83 19.17 -5.33 121.02 18.29 -4.52 121.27 19.00 -6.79 121.39 17.98 -7.29 120.44 2 0 8.42-999 ?-999 ?-999 ? O3 GOL A 350 mHIS^C 242 20.27 -5.01 120.40 20.88 -5.77 120.20 21.25 -3.62 118.72 21.91 -4.61 118.37 20.55 -3.63 120.04 21.45 -2.99 121.09 3 0 6.62-999 ?-999 ?-999 ? O3 GOL A 350 mGLU^C 243 21.10 -2.52 117.98 20.53 -1.82 118.41 21.11 -3.23 115.59 21.82 -3.93 114.83 21.73 -2.36 116.67 23.21 -2.71 116.71 2 0 8.57-999 ?-999 ?-999 ? O3 GOL A 350 mMETC 244 19.80 -3.19 115.50 19.32 -2.60 116.15 19.48 -3.40 113.18 19.31 -2.23 113.00 19.16 -4.00 114.50 17.67 -4.03 114.67 2 0 10.15-999 ?-999 ?-999 ? O3 GOL A 350 mALA^C 245 19.93 -4.22 112.25 20.04 -5.16 112.56 19.02 -3.36 110.13 17.87 -3.79 110.36 20.22 -3.81 110.90 20.83 -4.93 110.20 2 0 13.42-999 ?-999 ?-999 ? O3 GOL A 350 mLYS^C 246 19.30 -2.49 109.18 20.27 -2.25 109.13 18.25 -2.78 107.07 19.18 -2.67 106.30 18.28 -1.94 108.29 18.70 -0.54 107.86 2 0 15.05-999 ?-999 ?-999 ? O3 GOL A 350 mGLU^C 247 17.24 -3.61 106.88 16.47 -3.53 107.52 17.24 -3.85 104.44 17.96 -4.17 103.52 17.33 -4.55 105.78 16.33 -5.70 105.88 2 0 18.13-999 ?-999 ?-999 ? O3 GOL A 350 mASN^C 248 16.42 -2.85 104.35 15.89 -2.66 105.17 17.63 -1.42 102.74 17.98 -1.34 101.60 16.35 -2.12 103.11 15.22 -1.11 103.18 2 0 20.12-999 ?-999 ?-999 ? C3 GOL A 350 mLEU^C 249 18.35 -0.91 103.70 17.98 -0.98 104.63 20.48 -1.30 102.69 21.14 -1.03 101.72 19.58 -0.29 103.35 20.26 0.24 104.59 3 0 19.80-999 ?-999 ?-999 ? O3 GOL A 350 mLEU^C 250 20.53 -2.47 103.27 19.95 -2.57 104.08 20.87 -4.00 101.38 21.66 -4.41 100.53 21.37 -3.50 102.75 21.41 -4.64 103.76 3 0 21.17-999 ?-999 ?-999 ? O3 GOL A 350 mILE^C 251 19.56 -4.02 101.18 19.01 -3.66 101.93 19.31 -3.57 98.76 19.81 -3.95 97.70 19.03 -4.54 99.92 17.53 -4.82 99.99 3 0 23.82-999 ?-999 ?-999 ? O3 GOL A 350 mGLU^C 252 18.96 -2.32 98.96 18.48 -2.14 99.82 20.74 -1.11 97.87 21.20 -0.77 96.83 19.26 -1.30 97.98 18.68 0.04 98.40 2 0 25.18-999 ?-999 ?-999 ? O3 GOL A 350 mGLY^C 253 21.48 -1.28 98.94 21.01 -1.64 99.74 23.59 -1.89 97.96 24.52 -1.50 97.27 22.88 -0.97 98.90-999.99-999.99-999.99 1 0 24.82-999 ?-999 ?-999 ? O3 GOL A 350 mARG^C 254 23.12 -3.13 97.95 22.33 -3.30 98.55 23.59 -3.75 95.69 24.53 -3.89 94.93 23.71 -4.13 97.12 23.02 -5.47 97.28 2 0 27.18-999 ?-999 ?-999 ? O3 GOL A 350 mASN^C 255 22.42 -3.30 95.28 21.70 -3.23 95.98 23.04 -1.75 93.55 23.67 -1.70 92.54 22.27 -2.95 93.89 20.84 -2.76 93.44 2 0 26.58-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 256 22.97 -0.77 94.42 22.33 -0.95 95.17 25.22 0.12 94.18 25.95 0.74 93.42 23.73 0.45 94.30 23.46 1.31 95.51 2 0 24.05-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 257 25.68 -0.85 94.95 25.01 -1.30 95.53 27.39 -1.64 93.47 28.39 -1.24 92.86 27.09 -1.18 94.89 27.46 -2.22 95.92 2 0 22.22-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 258 26.50 -2.44 92.93 25.71 -2.65 93.51 26.76 -1.82 90.56 27.64 -1.83 89.71 26.68 -2.96 91.58 25.57 -3.92 91.20 2 0 22.33-999 ?-999 ?-999 ? O3 PO4 A 1 mVAL^C 259 25.86 -0.85 90.64 25.22 -0.93 91.40 27.14 1.01 89.78 27.71 1.46 88.79 25.82 0.22 89.67 24.57 1.12 89.90 3 0 21.01-999 ?-999 ?-999 ? O3 PO4 A 1 mASP^C 260 27.65 1.17 90.99 27.13 0.75 91.73 30.06 1.17 90.59 30.99 1.77 90.08 28.87 1.93 91.17 29.08 2.18 92.65 2 0 18.01-999 ?-999 ?-999 ? O3 PO4 A 1 mVAL^C 261 30.03 -0.16 90.68 29.28 -0.54 91.22 30.95 -0.75 88.50 31.95 -0.58 87.81 31.06 -0.95 90.00 30.94 -2.44 90.29 3 0 17.37-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 262 29.72 -0.78 88.00 28.99 -0.96 88.66 30.09 0.78 86.22 30.74 0.89 85.22 29.51 -0.55 86.60 28.07 -0.58 86.27 2 0 17.85-999 ?-999 ?-999 ? O3 PO4 A 1 mARG^C 263 29.89 1.79 87.04 29.42 1.54 87.89 31.80 3.26 86.66 32.35 3.79 85.75 30.30 3.14 86.70 29.76 4.09 87.75 2 0 15.36-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 264 32.46 2.76 87.68 31.89 2.41 88.42 34.50 1.99 86.50 35.57 2.28 86.03 33.91 2.74 87.69 34.38 2.15 88.96 2 0 12.51-999 ?-999 ?-999 ? O3 PO4 A 1 mMETC 265 33.82 1.00 86.01 32.90 0.87 86.38 33.96 0.57 83.64 34.28 -0.10 82.66 34.43 0.19 85.01 34.13 -1.26 85.28 2 0 13.51-999 ?-999 ?-999 ? O3 PO4 A 1 mASN^C 266 33.21 1.66 83.55 32.92 2.04 84.43 31.98 1.25 81.50 32.15 1.12 80.30 32.84 2.21 82.28 34.09 2.54 81.47 2 0 13.92-999 ?-999 ?-999 ? O3 PO4 A 1 mVAL^C 267 31.04 0.58 82.18 31.04 0.74 83.16 28.75 0.12 81.98 28.63 0.66 83.04 30.11 -0.29 81.51 30.40 -1.75 81.84 3 0 17.65-999 ?-999 ?-999 ? O3 PO4 A 1 mPRO^C 268 27.71 -0.08 81.17 27.89 -0.45 80.26 25.92 -0.78 82.61 26.20 -1.93 82.40 26.39 0.25 81.67 25.54 0.21 80.42 3 0 20.47-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 269 25.17 -0.39 83.61 24.95 0.59 83.59 23.83 -2.45 84.09 23.92 -3.58 84.54 24.71 -1.30 84.63 24.00 -0.55 85.66 2 0 22.33-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 270 22.98 -2.17 83.11 22.96 -1.21 82.84 23.04 -4.32 81.88 22.63 -5.47 81.76 22.16 -3.25 82.52 21.19 -2.71 81.48 2 0 25.67-999 ?-999 ?-999 ? O3 PO4 A 1 mPHE^C 271 24.24 -3.92 81.48 24.41 -2.94 81.53 25.69 -5.85 82.06 25.96 -6.97 81.73 25.21 -4.88 81.00 26.40 -4.19 80.32 3 0 24.27-999 ?-999 ?-999 ? O3 PO4 A 1 mILE^C 272 25.76 -5.45 83.31 25.62 -4.46 83.45 24.76 -6.80 85.17 24.85 -7.31 86.26 26.02 -6.42 84.38 27.15 -5.98 85.36 3 0 24.20-999 ?-999 ?-999 ? O3 PO4 A 1 mASP^C 273 23.61 -6.49 84.62 23.67 -5.98 83.76 22.07 -6.17 86.54 21.41 -6.71 87.41 22.36 -6.89 85.22 22.33 -8.40 85.40 2 0 27.32-999 ?-999 ?-999 ? O3 PO4 A 1 mALA^C 274 22.58 -4.96 86.65 23.19 -4.70 85.90 21.04 -3.34 87.34 20.85 -3.09 86.15 22.28 -4.08 87.76 23.41 -3.13 88.02 2 0 25.90-999 ?-999 ?-999 ? O3 PO4 A 1 mTHR^C 275 20.16 -2.98 88.27 20.43 -3.13 89.22 18.86 -0.94 88.12 19.36 -0.47 89.14 18.91 -2.42 87.84 17.75 -3.17 88.46 2 0 28.08-999 ?-999 ?-999 ? O3 PO4 A 1 mVAL^C 276 18.25 -0.21 87.19 17.87 -0.76 86.44 16.71 1.84 87.26 15.81 1.33 86.62 18.14 1.25 87.26 18.93 1.86 86.12 3 0 27.41-999 ?-999 ?-999 ? O2 PO4 A 1 mGLN^C 284 18.86 -4.76 73.27 19.49 -4.29 73.89 18.71 -6.68 71.82 19.10 -7.51 72.63 17.94 -5.46 72.37 17.41 -4.51 71.27 2 0 33.01-999 ?-999 ?-999 ? O3 PO4 A 1 mASN^C 285 18.96 -6.79 70.50 18.53 -6.07 69.96 21.30 -7.81 70.17 21.82 -6.81 70.67 19.79 -7.88 69.92 19.60 -8.01 68.40 2 0 32.60-999 ?-999 ?-999 ? O2 SO4 C 3 mALA^C 286 21.99 -8.88 69.80 21.48 -9.54 69.25 24.25 -8.01 69.49 25.21 -7.55 70.04 23.39 -9.05 70.17 23.89 -10.51 69.82 2 0 29.04-999 ?-999 ?-999 ? O2 SO4 C 3 mALA^C 287 23.87 -7.65 68.27 23.00 -8.04 67.98 24.72 -5.35 68.07 25.78 -4.72 68.19 24.69 -6.76 67.47 24.21 -6.74 66.03 2 0 29.55-999 ?-999 ?-999 ? O2 SO4 C 3 mSER^C 288 23.54 -4.89 68.48 22.77 -5.48 68.25 24.02 -3.61 70.53 24.57 -2.60 70.91 23.40 -3.63 69.18 21.94 -3.37 69.38 2 0 29.28-999 ?-999 ?-999 ? O2 PO4 C 2 mARG^C 289 23.91 -4.70 71.27 23.36 -5.45 70.90 26.06 -4.65 72.35 26.73 -3.95 73.09 24.57 -4.74 72.53 24.22 -6.01 73.29 2 0 27.45-999 ?-999 ?-999 ? O2 PO4 C 2 mMETC 290 26.59 -5.35 71.36 25.94 -5.89 70.82 28.45 -3.88 70.68 29.49 -3.40 71.13 28.01 -5.30 71.11 28.44 -6.39 70.11 2 0 25.51-999 ?-999 ?-999 ? O2 SO4 C 3 mILE^C 291 27.67 -3.20 69.85 26.82 -3.65 69.57 28.12 -0.93 70.61 29.05 -0.13 70.80 28.07 -1.88 69.42 27.14 -1.35 68.33 3 0 24.85-999 ?-999 ?-999 ? O2 PO4 C 2 mGLU^C 292 27.12 -1.03 71.45 26.43 -1.71 71.20 28.24 -0.45 73.50 28.83 0.47 74.06 27.04 -0.21 72.61 25.81 -0.64 73.34 2 0 23.50-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^C 293 28.57 -1.72 73.70 28.04 -2.39 73.18 30.96 -1.49 74.07 31.73 -0.83 74.74 29.65 -2.05 74.62 29.75 -3.55 74.78 3 0 21.33-999 ?-999 ?-999 ? O2 PO4 C 2 mVAL^C 294 31.20 -1.77 72.81 30.52 -2.37 72.39 32.38 0.25 72.12 33.42 0.84 72.44 32.36 -1.26 72.12 32.37 -1.72 70.66 3 0 20.02-999 ?-999 ?-999 ? O2 PO4 C 2 mTHR^C 295 31.26 0.89 71.75 30.45 0.32 71.61 31.68 3.07 72.85 32.56 3.89 72.84 31.31 2.33 71.58 30.03 2.87 71.07 2 0 19.72-999 ?-999 ?-999 ? O2 PO4 C 2 mPHE^C 296 31.03 2.77 73.95 30.34 2.05 73.87 32.24 2.71 76.10 33.02 3.31 76.79 31.33 3.48 75.15 30.05 3.87 75.82 3 0 17.63-999 ?-999 ?-999 ? O2 PO4 C 2 mGLY^C 297 32.20 1.41 76.15 31.56 0.98 75.51 34.48 0.44 76.68 35.40 0.66 77.44 33.05 0.71 77.09-999.99-999.99-999.99 1 0 16.42-999 ?-999 ?-999 ? O2 PO4 C 2 mVAL^C 298 34.67 -0.06 75.48 33.87 0.01 74.89 36.78 0.28 74.24 37.98 0.17 74.26 35.93 -0.66 75.09 35.65 -1.96 74.28 3 0 15.73-999 ?-999 ?-999 ? O2 PO4 C 2 mGLU^C 299 36.16 1.15 73.47 35.17 1.18 73.58 37.93 2.88 73.25 38.96 3.21 72.69 36.94 1.98 72.55 36.08 2.80 71.60 2 0 15.23-999 ?-999 ?-999 ? O2 PO4 C 2 mPRO^C 300 37.62 3.32 74.47 36.73 3.10 74.86 39.92 3.28 75.35 41.01 3.76 75.16 38.67 4.09 75.09 38.01 4.58 76.37 3 0 11.64-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^C 301 39.78 2.05 75.79 38.84 1.75 75.95 41.58 0.87 74.70 42.74 0.76 74.59 40.95 1.24 76.00 40.59 -0.06 76.70 3 0 11.08-999 ?-999 ?-999 ? O2 PO4 C 2 mMETC 302 40.78 0.61 73.70 39.81 0.72 73.88 42.07 1.37 71.88 43.16 1.23 71.35 41.35 0.19 72.44 40.28 -0.24 71.47 2 0 13.89-999 ?-999 ?-999 ? O2 PO4 C 2 mSER^C 303 41.47 2.54 72.05 40.59 2.48 72.51 43.40 4.06 72.21 44.29 4.55 71.56 42.06 3.78 71.59 41.13 4.95 71.84 2 0 12.64-999 ?-999 ?-999 ? O2 PO4 C 2 mALA^C 304 43.54 3.77 73.49 42.72 3.37 73.90 45.90 3.07 73.73 47.06 3.46 73.64 44.79 4.01 74.21 44.55 3.81 75.69 2 0 9.48-999 ?-999 ?-999 ? O2 PO4 C 2 mILE^C 305 45.54 1.81 73.52 44.56 1.64 73.67 46.94 1.16 71.71 48.11 1.19 71.42 46.47 0.79 73.10 45.82 -0.60 73.16 3 0 11.95-999 ?-999 ?-999 ? O2 PO4 C 2 mGLU^C 306 45.99 1.52 70.85 45.07 1.50 71.24 47.29 2.99 69.44 48.20 2.97 68.60 46.30 1.89 69.47 45.08 2.44 68.77 2 0 14.48-999 ?-999 ?-999 ? O2 PO4 C 2 mALA^C 307 47.07 3.96 70.33 46.32 3.77 70.96 49.34 4.86 70.49 50.15 5.48 69.81 47.86 5.17 70.38 47.46 5.96 71.51 2 0 12.57-999 ?-999 ?-999 ? O2 PO4 C 2 mARG^C 308 49.65 3.88 71.35 48.85 3.39 71.70 51.57 2.75 70.65 52.73 2.90 70.34 50.99 3.55 71.75 50.98 2.77 73.06 2 0 12.50-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^C 309 50.75 1.89 70.05 49.81 1.93 70.38 51.51 1.77 67.78 52.33 1.39 66.95 51.22 0.98 69.01 50.17 -0.05 68.66 3 0 15.97-999 ?-999 ?-999 ? O2 PO4 C 2 mASN^C 310 50.83 2.91 67.66 50.21 3.12 68.42 52.08 4.83 66.68 52.00 5.90 66.12 51.03 3.75 66.49 49.71 4.31 66.02 2 0 17.19-999 ?-999 ?-999 ? O2 PO4 C 2 mGLN^C 311 53.13 4.51 67.41 53.04 3.62 67.87 55.43 4.68 66.79 55.47 3.47 66.62 54.28 5.36 67.52 54.65 5.51 68.98 2 0 16.84-999 ?-999 ?-999 ? O1 PO4 C 2 mPRO^C 312 56.41 5.45 66.38 56.45 6.37 66.76 58.14 3.79 65.97 58.60 2.99 65.19 57.34 4.92 65.44 58.22 6.12 65.09 3 0 19.96-999 ?-999 ?-999 ? O1 PO4 C 2 mASP^C 313 58.37 3.68 67.25 58.00 4.41 67.83 58.38 1.22 67.50 58.98 0.17 67.40 59.14 2.52 67.69 59.64 2.60 69.11 2 0 19.62-999 ?-999 ?-999 ? O1 PO4 C 2 mMETC 314 57.06 1.29 67.42 56.66 2.20 67.45 55.79 -0.10 65.91 55.79 -1.22 65.44 56.30 0.09 67.29 55.15 0.13 68.26 2 0 18.91-999 ?-999 ?-999 ? O1 SO4 C 3 mHIS^C 315 55.35 0.96 65.27 55.38 1.80 65.80 55.30 2.08 63.16 54.76 3.15 63.34 54.85 0.87 63.90 53.35 0.82 63.92 3 0 21.60-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 316 56.32 1.92 62.32 56.58 0.97 62.17 56.09 3.83 60.73 56.16 5.05 60.60 56.98 3.08 61.70 58.20 2.64 61.01 2 0 23.60-999 ?-999 ?-999 ? O1 PO4 C 2 mASP^C 317 55.23 3.08 60.07 55.24 2.11 60.34 53.01 4.01 59.60 52.00 4.04 58.87 54.37 3.60 59.05 54.20 2.59 57.93 2 0 25.13-999 ?-999 ?-999 ? O2 PO4 C 2 mHIS^C 318 52.98 4.38 60.87 53.85 4.42 61.35 50.91 5.74 60.71 49.73 5.64 60.64 51.70 4.70 61.47 51.85 5.09 62.95 3 0 21.93-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^C 319 51.55 6.71 60.11 52.55 6.58 60.08 50.01 7.52 58.33 48.86 7.86 58.27 50.84 7.86 59.54 51.85 8.88 59.10 3 0 23.37-999 ?-999 ?-999 ? O2 PO4 C 2 mALA^C 320 50.64 6.87 57.36 51.61 6.71 57.58 49.10 5.25 56.28 48.05 5.18 55.68 50.01 6.43 56.10 51.07 6.02 55.11 2 0 26.70-999 ?-999 ?-999 ? O2 PO4 C 2 mASN^C 321 49.54 4.28 57.07 50.45 4.46 57.46 48.79 2.76 58.83 49.56 1.92 59.30 48.78 3.08 57.34 49.36 1.92 56.54 2 0 25.78-999 ?-999 ?-999 ? O2 PO4 C 2 mPRO^C 322 47.92 3.44 59.58 47.35 4.10 59.10 47.33 1.79 61.29 46.78 1.11 60.43 47.85 3.18 60.99 46.87 4.24 61.49 3 0 22.14-999 ?-999 ?-999 ? O2 PO4 C 2 mLEU^C 323 47.54 1.38 62.53 47.87 2.09 63.14 46.12 0.22 63.85 46.20 0.99 64.78 47.30 0.04 62.96 48.52 -0.40 63.73 3 0 21.19-999 ?-999 ?-999 ? O2 PO4 C 2 mLYS^C 324 44.99 -0.43 63.54 45.10 -1.13 62.83 43.13 -1.45 64.60 43.37 -2.45 63.97 43.73 -0.13 64.18 42.82 0.63 63.21 2 0 20.33-999 ?-999 ?-999 ? O2 PO4 C 2 mPHE^C 325 42.41 -1.45 65.72 42.54 -0.65 66.29 40.35 -2.56 65.06 39.94 -1.49 64.55 41.53 -2.54 66.07 40.92 -2.36 67.45 3 0 19.96-999 ?-999 ?-999 ? O1 SO4 C 3 mASP^C 326 39.81 -3.77 64.81 40.24 -4.52 65.31 37.51 -4.60 64.58 37.31 -5.80 64.46 38.70 -3.96 63.89 39.12 -4.89 62.76 2 0 22.43-999 ?-999 ?-999 ? O1 SO4 C 3 mPRO^C 327 36.72 -3.79 65.32 37.06 -2.85 65.37 34.45 -4.77 65.04 33.58 -5.49 65.47 35.49 -4.22 65.99 34.94 -2.91 66.56 3 0 22.86-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 328 34.52 -4.41 63.76 35.27 -3.77 63.55 33.73 -6.40 62.72 32.74 -7.09 62.51 33.60 -4.90 62.77 33.91 -4.30 61.41 2 0 26.08-999 ?-999 ?-999 ? O1 SO4 C 3 mALA^C 329 34.96 -6.89 62.92 35.65 -6.18 63.03 34.45 -9.05 64.00 34.07 -10.23 63.78 35.26 -8.32 62.96 36.74 -8.56 63.26 2 0 24.08-999 ?-999 ?-999 ? O1 SO4 C 3 mLEU^C 330 34.21 -8.39 65.14 34.62 -7.48 65.21 32.00 -9.18 65.69 31.37 -10.20 65.99 33.42 -8.99 66.17 33.35 -8.12 67.41 3 0 22.94-999 ?-999 ?-999 ? O2 SO4 C 3 mLEU^C 331 31.48 -8.19 64.98 32.08 -7.41 64.84 29.91 -9.36 63.37 28.87 -10.02 63.31 30.12 -8.29 64.46 29.69 -6.93 63.92 3 0 26.60-999 ?-999 ?-999 ? O2 SO4 C 3 mASP^C 332 30.91 -9.52 62.51 31.66 -8.88 62.66 30.86 -11.94 62.01 30.24 -12.81 61.41 30.88 -10.53 61.46 32.10 -10.39 60.56 2 0 27.76-999 ?-999 ?-999 ? O2 SO4 C 3 mALA^C 333 31.53 -12.14 63.15 32.01 -11.33 63.49 30.20 -13.83 64.31 29.88 -15.04 64.36 31.58 -13.42 63.83 32.50 -13.34 64.99 2 0 25.39-999 ?-999 ?-999 ? O2 SO4 C 3 mILE^C 334 29.36 -12.85 64.66 29.75 -11.93 64.63 27.29 -13.75 63.89 27.27 -13.13 62.82 27.98 -13.14 65.05 27.17 -11.92 65.37 3 0 27.30-999 ?-999 ?-999 ? O2 SO4 C 3 mPRO^C 335 26.73 -14.96 64.08 26.94 -15.36 64.97 24.56 -14.91 62.80 24.16 -13.99 63.54 25.90 -15.63 63.08 25.63 -16.99 63.72 3 0 30.20-999 ?-999 ?-999 ? O2 SO4 C 3 mTHR^C 336 23.86 -15.34 61.75 24.32 -16.05 61.21 21.42 -15.86 61.44 21.42 -16.72 60.57 22.51 -14.78 61.44 22.50 -13.97 60.08 2 0 33.85-999 ?-999 ?-999 ? O2 SO4 C 3