HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-AUG-07 2R47 COMPND UNCHARACTERIZED PROTEIN MTH_862; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS; SOURCE 3 ORGANISM_TAXID: 187420; SOURCE 4 STRAIN: DELTA H; SOURCE 5 GENE: MTH_862; 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: PET15B AUTHOR J.OSIPIUK,E.EVDOKIMOVA,M.KUDRITSKA,A.SAVCHENKO,A.EDWARDS, AUTHOR 2 A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET OCS A 36 9 HET OCS B 36 9 HET OCS C 36 9 HET OCS D 36 9 HET OCS E 36 9 HET SO4 A 701 5 HET SO4 B 702 5 HET SO4 C 703 5 HET SO4 D 704 5 HET SO4 E 705 5 SITE 1 AC1 7 GLY A 9 ILE A 10 LYS A 11 HOH A 705 SITE 1 AC2 8 MET A 124 MET A 126 GLY B 9 ILE B 10 SITE 1 AC3 8 GLY C 9 ILE C 10 LYS C 11 MET C 124 SITE 1 AC4 7 GLY D 9 ILE D 10 LYS D 11 HOH D 705 SITE 1 AC5 6 MET D 124 MET D 126 GLY E 9 ILE E 10 mGLY.A -1 39.79 80.98 11.04 40.20 80.11 11.34 37.75 82.45 11.07 37.29 81.72 11.97 39.18 82.27 10.59-999.99-999.99-999.99 1 0 21.01-999 ?-999 ?-999 ? OD2 OCS A 36 mHIS.A 0 37.04 83.40 10.46 37.50 83.80 9.67 34.69 82.65 10.93 34.55 81.92 9.93 35.70 83.79 10.92 35.13 84.94 10.09 3 0 21.94-999 ?-999 ?-999 ? O4 SO4 D 704 mMET.A 1 34.01 82.50 12.06 34.22 83.19 12.75 31.66 82.07 12.32 31.44 83.01 13.09 33.04 81.44 12.27 33.33 80.67 13.57 2 0 20.04-999 ?-999 ?-999 ? OD1 OCS A 36 mGLU^A 2 30.75 81.56 11.48 31.10 80.82 10.91 28.40 81.07 12.02 28.44 79.88 11.70 29.38 82.05 11.40 28.99 82.31 9.94 2 0 21.64-999 ?-999 ?-999 ? O1 SO4 B 702 mLYS^A 3 27.50 81.57 12.89 27.60 82.55 13.06 25.57 80.15 12.46 25.00 80.90 11.66 26.48 80.72 13.51 25.62 81.49 14.51 2 0 19.95-999 ?-999 ?-999 ? O1 SO4 B 702 mLEU^A 4 25.43 78.83 12.48 25.96 78.38 13.21 23.24 77.85 12.16 22.22 78.17 11.55 24.60 78.10 11.55 25.24 76.77 11.16 3 0 19.34-999 ?-999 ?-999 ? O3 SO4 A 701 mLYS^A 5 23.21 77.26 13.35 24.10 77.01 13.73 22.09 76.73 15.48 23.21 76.53 15.95 21.94 77.01 14.01 21.29 75.80 13.39 2 0 15.97-999 ?-999 ?-999 ? O3 SO4 A 701 mGLU^A 6 20.97 76.66 16.17 20.14 76.79 15.62 20.42 75.03 17.90 19.66 74.48 17.10 20.98 76.41 17.62 20.11 77.44 18.38 2 0 12.87-999 ?-999 ?-999 ? O3 SO4 A 701 mPHE^A 7 20.76 74.47 19.06 21.41 74.99 19.62 19.98 73.22 20.95 20.54 74.07 21.66 20.20 73.20 19.45 21.11 72.01 19.06 3 0 9.20-999 ?-999 ?-999 ? O3 SO4 A 701 mARG^A 8 19.19 72.27 21.43 18.86 71.63 20.73 18.75 70.71 23.23 18.14 69.90 22.51 18.87 72.17 22.84 17.57 72.94 23.11 2 0 6.11-999 ?-999 ?-999 ? O3 SO4 A 701 mGLY~A 9 19.34 70.36 24.36 19.81 71.12 24.82 20.40 68.12 24.33 20.96 68.42 23.26 19.31 69.01 24.88-999.99-999.99-999.99 1 0 -3.25-999 ?-999 ?-999 ? O3 SO4 A 701s mILE~A 10 20.65 67.00 25.02 20.09 66.91 25.84 21.33 65.33 23.29 22.19 65.16 22.45 21.66 66.00 24.61 21.82 64.86 25.68 3 0 -3.78-999 ?-999 ?-999 ? O2 SO4 A 701s mLYS~A 11 20.07 64.97 23.08 19.43 65.15 23.83 20.13 65.21 20.57 20.74 64.71 19.62 19.74 64.34 21.77 18.26 63.92 21.71 2 0 -3.37-999 ?-999 ?-999 ? O4 SO4 A 701s mGLU~A 12 19.83 66.50 20.62 19.36 66.79 21.45 21.65 67.70 19.44 22.18 67.93 18.38 20.17 67.41 19.51 19.39 68.72 19.61 2 0 5.94-999 ?-999 ?-999 ? O4 SO4 A 701 mHIS~A 13 22.31 67.74 20.60 21.74 67.64 21.41 24.48 66.79 19.88 25.32 67.04 18.98 23.77 67.92 20.64 24.23 67.93 22.10 3 0 7.60-999 ?-999 ?-999 ? O4 SO4 A 701 mLEU~A 14 24.10 65.54 20.18 23.47 65.46 20.94 24.23 64.49 17.93 25.04 64.21 17.02 24.63 64.42 19.41 24.15 63.07 20.02 3 0 8.50-999 ?-999 ?-999 ? O4 SO4 A 701 mGLY~A 15 22.97 64.86 17.68 22.43 65.06 18.49 23.19 65.93 15.38 23.50 65.60 14.22 22.47 64.96 16.29-999.99-999.99-999.99 1 0 9.38-999 ?-999 ?-999 ? O4 SO4 A 701 mVAL~A 16 23.48 67.13 15.89 23.16 67.29 16.82 25.66 67.62 14.79 26.24 67.92 13.76 24.23 68.11 15.05 24.22 69.54 15.61 3 0 11.76-999 ?-999 ?-999 ? O4 SO4 A 701 mPHE~A 17 26.22 66.85 15.73 25.68 66.74 16.56 27.40 65.17 14.39 28.19 65.15 13.41 27.53 66.24 15.49 28.13 65.63 16.80 3 0 13.25-999 ?-999 ?-999 ? O4 SO4 A 701 mARG~A 18 26.41 64.29 14.52 25.84 64.39 15.34 26.08 63.89 12.10 26.62 63.36 11.16 26.20 63.27 13.48 24.92 62.49 13.74 2 0 13.92-999 ?-999 ?-999 ? O4 SO4 A 701 mGLU~A 19 25.36 65.01 12.02 24.96 65.30 12.89 26.51 66.31 10.27 26.82 66.19 9.06 25.18 65.75 10.76 24.22 66.90 10.99 2 0 15.55-999 ?-999 ?-999 ? O4 SO4 A 701 mALA~A 20 27.27 66.92 11.18 26.88 66.93 12.10 29.54 66.48 10.26 30.27 66.79 9.34 28.57 67.52 10.85 29.17 68.24 12.08 2 0 17.49-999 ?-999 ?-999 ? O4 SO4 A 701 mVAL~A 21 29.55 65.24 10.77 28.86 65.09 11.48 29.87 63.13 9.38 30.44 62.05 9.22 30.49 64.21 10.30 31.23 63.53 11.49 3 0 17.44-999 ?-999 ?-999 ? O OCS A 36 mLYS.A 22 28.76 63.45 8.76 28.50 64.42 8.83 28.81 61.73 6.95 28.58 60.56 6.72 28.01 62.44 8.02 26.76 63.05 7.38 2 0 19.51-999 ?-999 ?-999 ? O4 SO4 A 701 mASP.A 23 29.72 62.44 6.30 29.83 63.37 6.64 31.83 61.30 5.58 32.57 60.81 4.71 30.48 61.87 5.18 30.66 62.92 4.08 2 0 22.39-999 ?-999 ?-999 ? O OCS A 36 mALA.A 24 32.15 61.34 6.87 31.41 61.68 7.45 33.53 59.40 7.55 32.54 58.77 7.89 33.46 60.90 7.38 33.78 61.58 8.74 2 0 19.72-999 ?-999 ?-999 ? O OCS A 36 mGLU.A 25 34.73 58.85 7.41 35.44 59.48 7.10 35.66 57.26 9.05 35.43 56.27 9.73 34.98 57.44 7.68 35.95 56.85 6.62 2 0 20.07-999 ?-999 ?-999 ? O OCS A 36 mARG^A 26 36.59 58.17 9.38 36.61 58.98 8.78 37.53 59.34 11.23 37.90 60.35 10.63 37.48 58.01 10.52 38.90 57.67 10.05 2 0 17.14-999 ?-999 ?-999 ? O OCS A 36 mILE^A 27 37.17 59.31 12.51 36.90 58.40 12.83 38.20 60.36 14.46 38.31 59.30 15.07 37.15 60.51 13.37 35.78 60.69 14.08 3 0 13.65-999 ?-999 ?-999 ? O OCS A 36 mGLY^A 28 38.94 61.43 14.72 38.75 62.20 14.11 39.43 62.53 16.75 39.03 63.59 16.31 39.93 61.47 15.80-999.99-999.99-999.99 1 0 11.50-999 ?-999 ?-999 ? O OCS A 36 mPHE^A 29 39.41 62.22 18.04 39.65 61.26 18.23 40.31 63.47 19.88 40.85 62.51 20.39 39.05 63.23 19.08 37.97 62.65 20.02 3 0 7.86-999 ?-999 ?-999 ? O OCS A 36 mALA^A 30 40.76 64.73 19.97 40.20 65.40 19.49 41.60 65.89 21.91 40.92 66.92 21.78 41.99 65.06 20.71 42.95 65.83 19.82 2 0 6.78-999 ?-999 ?-999 ? OD2 OCS A 36 mGLY^A 31 42.01 65.47 23.09 42.52 64.61 23.09 42.51 65.89 25.49 43.28 64.92 25.49 41.70 66.27 24.27-999.99-999.99-999.99 1 0 3.35-999 ?-999 ?-999 ? OD2 OCS A 36 mVAL.A 32 42.29 66.64 26.55 41.64 67.39 26.41 42.40 65.13 28.50 41.21 65.08 28.82 42.97 66.37 27.81 42.82 67.57 28.72 3 0 3.82-999 ?-999 ?-999 ? OD2 OCS A 36 mPRO.A 33 43.25 64.13 28.77 44.18 64.25 28.44 42.05 63.33 30.81 42.48 64.22 31.55 42.80 62.95 29.51 44.14 62.27 29.86 3 0 5.11-999 ?-999 ?-999 ? N OCS A 36 mGLY.A 34 40.95 62.64 31.08 40.66 62.02 30.36 39.08 63.72 32.16 37.94 63.29 32.25 40.25 62.78 32.33-999.99-999.99-999.99 1 0 4.51-999 ?-999 ?-999 ? N OCS A 36 mVAL.A 35 39.38 65.00 31.96 40.36 65.21 31.95 37.67 65.87 30.38 36.46 65.98 30.28 38.34 65.99 31.77 38.83 67.45 32.13 3 0 2.49-999 ?-999 ?-999 ? N OCS A 36 mCYHA 36 38.44 65.60 29.31 39.41 65.44 29.52 37.59 64.17 27.43 36.78 64.00 26.56 37.84 65.57 27.96 38.74 66.25 26.94 2 0 0.00-999 ?-999 ?-999 ? CA OCS A 36 mTHR.A 37 38.28 63.16 27.95 38.94 63.44 28.66 36.53 61.40 27.40 36.10 60.80 26.42 38.04 61.76 27.47 38.80 60.69 28.35 2 0 2.45-999 ?-999 ?-999 ? C OCS A 36 mPRO.A 38 35.74 61.70 28.47 36.20 62.16 29.23 33.57 61.94 27.25 32.66 61.30 26.70 34.32 61.34 28.44 33.80 61.92 29.78 3 0 4.08-999 ?-999 ?-999 ? O OCS A 36 mPHE.A 39 33.97 63.13 26.81 34.74 63.53 27.30 33.65 63.06 24.40 32.83 62.82 23.57 33.29 63.77 25.66 33.64 65.26 25.60 3 0 3.61-999 ?-999 ?-999 ? O OCS A 36 mALA.A 40 34.90 62.71 24.28 35.53 63.04 24.99 34.45 60.59 23.11 33.98 60.15 22.05 35.27 61.90 23.13 36.78 61.64 23.17 2 0 4.29-999 ?-999 ?-999 ? O OCS A 36 mGLN.A 41 34.26 59.95 24.27 34.64 60.42 25.07 32.06 58.85 23.98 31.44 58.03 23.28 33.53 58.66 24.31 33.69 58.00 25.70 2 0 6.64-999 ?-999 ?-999 ? O OCS A 36 mLEU.A 42 31.50 59.96 24.45 32.12 60.54 24.96 29.81 60.49 22.74 28.87 59.91 22.16 30.08 60.26 24.21 29.63 61.48 25.03 3 0 7.56-999 ?-999 ?-999 ? N OCS B 36 mPHE.A 43 30.63 61.31 22.12 31.39 61.66 22.67 30.78 60.49 19.76 30.13 60.29 18.72 30.38 61.63 20.71 30.99 62.99 20.34 3 0 8.99-999 ?-999 ?-999 ? O OCS A 36 mALA.A 44 31.82 59.75 20.11 32.34 60.13 20.88 30.99 57.49 19.43 30.66 56.87 18.40 32.14 58.48 19.41 33.41 57.84 20.01 2 0 10.15-999 ?-999 ?-999 ? O OCS A 36 mTYR.A 45 30.36 57.33 20.59 30.78 57.81 21.36 28.08 56.97 19.70 27.44 56.13 19.09 29.15 56.54 20.70 28.54 56.56 22.13 3 0 9.05-999 ?-999 ?-999 ? N OCS B 36 mALA.A 46 27.87 58.27 19.55 28.46 58.84 20.12 27.17 58.44 17.19 26.28 58.42 16.34 26.85 58.78 18.64 26.73 60.33 18.82 2 0 10.57-999 ?-999 ?-999 ? N OCS B 36 mVAL.A 47 28.46 58.26 16.89 29.10 58.40 17.65 29.67 56.58 15.54 30.65 56.43 14.82 28.88 57.88 15.53 29.67 59.01 14.81 3 0 13.88-999 ?-999 ?-999 ? N OCS B 36 mARG.A 48 29.15 55.59 16.29 28.24 55.77 16.66 30.03 53.49 15.27 30.77 52.51 15.25 29.90 54.35 16.53 29.22 53.54 17.64 2 0 13.40-999 ?-999 ?-999 ? N OCS B 36 mASP.A 49 29.30 53.87 14.22 28.65 54.61 14.42 30.81 53.55 12.23 31.25 52.87 11.26 29.45 53.25 12.90 28.29 53.66 11.96 2 0 16.89-999 ?-999 ?-999 ? N OCS B 36 mLYS.A 50 31.46 54.62 12.70 31.03 55.06 13.48 33.86 54.45 12.82 33.68 53.76 13.80 32.69 55.08 12.10 32.77 56.59 12.18 2 0 17.48-999 ?-999 ?-999 ? O OCS A 36 mASP^A 51 35.06 54.63 12.28 35.03 55.12 11.41 36.84 55.33 13.71 37.30 56.32 13.11 36.29 54.17 12.87 37.26 53.89 11.70 2 0 16.87-999 ?-999 ?-999 ? O OCS A 36 mASN^A 52 36.79 55.26 15.05 36.55 54.37 15.42 38.28 56.20 16.76 38.49 55.06 17.26 37.08 56.46 15.86 35.90 56.74 16.76 2 0 13.10-999 ?-999 ?-999 ? O OCS A 36 mILE^A 53 39.03 57.25 17.00 38.75 58.07 16.50 40.22 58.37 18.88 39.66 59.44 18.58 40.17 57.17 17.92 41.56 57.10 17.17 3 0 11.52-999 ?-999 ?-999 ? O OCS A 36 mPHE^A 54 40.92 58.18 20.01 41.32 57.26 20.10 42.58 59.56 21.07 43.39 58.64 21.26 41.09 59.25 21.02 40.64 58.80 22.39 3 0 8.48-999 ?-999 ?-999 ? O OCS A 36 mILE^A 55 42.92 60.83 20.88 42.13 61.43 20.73 44.47 62.04 22.21 43.81 63.04 22.40 44.30 61.28 20.90 44.56 62.22 19.70 3 0 9.59-999 ?-999 ?-999 ? CB OCS A 36 mPRO^A 56 45.34 61.55 23.11 45.80 60.70 22.85 46.46 63.49 24.16 47.57 63.40 23.63 45.56 62.25 24.36 46.23 61.19 25.24 3 0 8.32-999 ?-999 ?-999 ? CB OCS A 36 mASN.A 57 45.96 64.63 24.62 45.08 64.53 25.09 46.94 66.12 22.97 46.03 66.14 22.19 46.65 65.91 24.44 47.89 65.97 25.34 2 0 7.26-999 ?-999 ?-999 ? OD2 OCS A 36 mTHR.A 58 48.21 66.29 22.57 48.90 66.34 23.29 49.41 65.24 20.68 50.15 65.36 19.72 48.48 66.39 21.13 49.08 67.78 20.74 2 0 10.07-999 ?-999 ?-999 ? OD2 OCS A 36 mASP~A 59 49.37 64.13 21.41 48.69 64.14 22.14 49.57 61.94 20.28 49.10 60.95 20.81 50.25 63.01 21.13 50.77 62.39 22.42 2 0 12.61-999 ?-999 ?-999 ? OD2 OCS A 36 mPHE~A 60 49.66 62.11 18.97 50.15 62.94 18.72 49.62 59.77 18.13 48.89 58.81 17.95 49.08 61.20 17.99 49.39 61.80 16.63 3 0 14.20-999 ?-999 ?-999 ? OD2 OCS A 36 mSER~A 61 50.90 59.64 18.45 51.40 60.50 18.56 50.89 57.50 19.74 50.98 56.26 19.69 51.52 58.33 18.62 53.04 58.45 18.82 2 0 17.06-999 ?-999 ?-999 ? OD2 OCS A 36 mLYS.A 62 50.23 58.16 20.70 50.26 59.16 20.59 48.03 57.31 21.57 47.29 56.88 22.46 49.55 57.50 21.82 49.76 58.28 23.13 2 0 14.80-999 ?-999 ?-999 ? C OCS A 36 mALA.A 63 47.57 57.61 20.35 48.25 57.92 19.69 45.68 56.05 20.22 46.44 55.12 19.92 46.13 57.49 20.05 45.83 58.01 18.67 2 0 13.12-999 ?-999 ?-999 ? C OCS A 36 mARG^A 64 44.46 55.87 20.73 43.99 56.72 20.96 42.50 54.46 20.26 41.74 55.47 20.21 43.87 54.54 20.92 43.72 54.22 22.42 2 0 13.10-999 ?-999 ?-999 ? O OCS A 36 mLYS^A 65 42.16 53.26 19.77 42.87 52.55 19.81 39.76 53.33 20.33 39.95 52.96 21.49 40.81 53.06 19.25 40.63 51.63 18.72 2 0 13.76-999 ?-999 ?-999 ? O OCS A 36 mLEU^A 66 38.64 53.90 19.90 38.71 54.22 18.96 36.49 52.95 20.21 35.94 53.04 19.10 37.43 54.04 20.69 36.83 55.44 20.47 3 0 11.58-999 ?-999 ?-999 ? O OCS A 36 mGLU^A 67 36.37 51.90 21.01 36.83 52.01 21.90 34.38 50.44 21.43 34.38 50.63 22.65 35.63 50.71 20.59 36.53 49.47 20.58 2 0 14.56-999 ?-999 ?-999 ? N OCS B 36 mVAL^A 68 33.32 49.99 20.76 33.46 49.86 19.78 32.10 48.34 22.17 32.38 47.32 21.56 32.06 49.71 21.48 30.81 49.85 20.56 3 0 12.26-999 ?-999 ?-999 ? N OCS B 36 mTHR^A 69 31.83 48.32 23.46 31.69 49.22 23.87 30.34 46.96 24.84 29.54 47.88 24.69 31.74 47.06 24.20 32.83 46.99 25.31 2 0 12.54-999 ?-999 ?-999 ? N OCS B 36 mGLU.A 70 30.06 45.91 25.62 30.73 45.17 25.63 28.68 47.02 27.45 27.57 47.26 28.02 28.79 45.92 26.39 28.49 44.58 27.02 2 0 11.64-999 ?-999 ?-999 ? N OCS B 36 mTYR.A 71 29.80 47.70 27.72 30.60 47.39 27.22 29.72 50.21 28.07 29.56 51.22 28.81 29.80 48.80 28.69 31.03 48.69 29.59 3 0 8.94-999 ?-999 ?-999 ? C OCS B 36 mGLY^A 72 29.77 50.29 26.74 29.80 49.41 26.27 31.06 51.60 25.25 31.54 50.56 24.79 29.78 51.56 26.06-999.99-999.99-999.99 1 0 7.41-999 ?-999 ?-999 ? N OCS B 36 mVAL^A 73 31.59 52.79 25.07 31.08 53.54 25.48 33.99 52.92 25.29 33.98 53.63 26.32 32.83 52.99 24.33 32.81 54.36 23.61 3 0 9.58-999 ?-999 ?-999 ? N OCS B 36 mGLU^A 74 34.95 52.05 24.99 34.78 51.49 24.18 37.36 52.11 24.89 37.28 51.93 23.68 36.14 51.93 25.79 36.22 50.56 26.50 2 0 11.68-999 ?-999 ?-999 ? C OCS B 36 mLEU^A 75 38.50 52.42 25.51 38.41 52.53 26.50 40.35 51.21 24.45 40.35 50.31 25.28 39.75 52.56 24.79 40.71 53.44 25.59 3 0 11.95-999 ?-999 ?-999 ? O OCS A 36 mGLY^A 76 40.79 51.07 23.21 40.76 51.90 22.66 42.78 49.88 22.42 43.51 50.53 23.18 41.28 49.81 22.68-999.99-999.99-999.99 1 0 15.39-999 ?-999 ?-999 ? O OCS A 36 mGLU^A 77 43.26 49.28 21.34 42.57 48.85 20.75 45.22 50.63 20.55 44.44 51.44 20.03 44.72 49.31 21.11 45.16 48.17 20.21 2 0 17.57-999 ?-999 ?-999 ? O OCS A 36 mILE^A 78 46.52 50.85 20.66 47.00 50.16 21.19 46.92 51.98 18.52 47.03 50.92 17.88 47.17 52.01 20.03 48.72 52.02 20.32 3 0 17.15-999 ?-999 ?-999 ? O OCS A 36 mSER.A 79 46.61 53.14 17.94 46.73 53.94 18.53 46.36 54.62 15.99 45.43 55.40 15.92 46.13 53.22 16.57 44.64 52.80 16.49 2 0 17.42-999 ?-999 ?-999 ? O OCS A 36 mPRO.A 80 47.61 54.95 15.60 48.29 54.22 15.66 47.63 56.41 13.63 48.51 56.74 12.84 47.92 56.30 15.14 49.42 56.43 15.46 3 0 17.72-999 ?-999 ?-999 ? O OCS A 36 mGLY.A 81 46.42 56.10 13.24 45.84 55.72 13.96 45.47 57.71 11.70 44.75 58.22 12.57 46.00 56.30 11.85-999.99-999.99-999.99 1 0 18.99-999 ?-999 ?-999 ? O OCS A 36 mASN.A 82 45.75 58.33 10.58 46.33 57.87 9.91 43.68 59.56 10.16 43.11 58.46 9.94 45.19 59.65 10.43 46.00 60.54 9.46 2 0 18.70-999 ?-999 ?-999 ? O OCS A 36 mVAL^A 83 43.03 60.72 10.23 43.61 61.53 10.26 41.09 61.70 9.21 41.84 62.59 8.80 41.58 60.74 10.24 41.06 61.16 11.66 3 0 17.32-999 ?-999 ?-999 ? O OCS A 36 mASP^A 84 39.85 61.54 8.77 39.37 60.74 9.11 38.52 63.63 8.53 38.19 64.63 7.91 39.30 62.52 7.83 38.58 61.90 6.60 2 0 18.96-999 ?-999 ?-999 ? O OCS A 36 mVAL^A 85 38.23 63.46 9.82 38.35 62.53 10.15 38.56 64.58 11.95 38.59 63.54 12.64 37.77 64.61 10.65 36.25 64.56 11.04 3 0 15.96-999 ?-999 ?-999 ? O OCS A 36 mLEU^A 86 39.19 65.69 12.28 39.15 66.43 11.62 39.07 66.72 14.43 38.87 67.86 14.07 39.88 65.78 13.54 41.31 66.29 13.36 3 0 13.03-999 ?-999 ?-999 ? OD2 OCS A 36 mVAL^A 87 38.64 66.23 15.59 38.92 65.29 15.79 38.70 67.40 17.69 39.13 66.54 18.51 37.82 67.01 16.49 36.53 66.20 16.97 3 0 10.17-999 ?-999 ?-999 ? OD2 OCS A 36 mLEU^A 88 38.97 68.69 17.82 38.64 69.25 17.06 38.65 69.45 20.10 37.61 70.10 19.86 39.68 69.20 18.99 40.38 70.53 18.66 3 0 7.38-999 ?-999 ?-999 ? OD2 OCS A 36 mLEU^A 89 38.97 68.98 21.30 39.84 68.49 21.32 38.54 70.39 23.25 39.74 70.76 23.25 38.11 69.17 22.48 38.09 67.86 23.33 3 0 4.39-999 ?-999 ?-999 ? OD2 OCS A 36 mGLY.A 90 37.56 71.07 23.88 36.66 70.63 23.89 38.96 72.44 25.51 39.62 73.49 25.62 37.83 72.36 24.49-999.99-999.99-999.99 1 0 4.45-999 ?-999 ?-999 ? OD1 OCS A 36 mGLY~A 91 39.17 71.37 26.27 38.53 70.62 26.09 41.60 71.62 26.70 42.47 72.12 27.41 40.23 71.31 27.28-999.99-999.99-999.99 1 0 3.10-999 ?-999 ?-999 ? OD2 OCS A 36 mLEU~A 92 41.81 71.33 25.40 41.03 70.93 24.92 43.49 73.11 24.85 44.69 73.48 24.78 43.13 71.63 24.79 43.19 71.21 23.34 3 0 4.72-999 ?-999 ?-999 ? OD2 OCS A 36 mSER~A 93 42.46 73.94 24.92 41.57 73.48 25.01 42.88 75.99 26.27 43.10 77.20 26.42 42.66 75.42 24.87 41.50 76.14 24.17 2 0 7.65-999 ?-999 ?-999 ? OD2 OCS A 36 mMET.A 94 42.79 75.16 27.29 42.68 74.19 27.09 44.34 75.99 29.03 45.23 75.27 28.65 42.89 75.74 28.60 42.03 74.94 29.57 2 0 8.22-999 ?-999 ?-999 ? OD2 OCS A 36 mPRO.A 95 44.57 77.11 29.74 43.77 77.68 29.94 46.49 76.40 31.17 45.73 75.87 31.97 45.94 77.44 30.19 45.78 78.81 30.89 3 0 7.98-999 ?-999 ?-999 ? OD3 OCS E 36 mGLY.A 96 47.79 76.09 31.08 48.24 76.47 30.26 48.77 73.85 31.64 49.46 73.08 32.30 48.47 75.26 32.09-999.99-999.99-999.99 1 0 6.70-999 ?-999 ?-999 ? OD3 OCS E 36 mILE.A 97 48.22 73.55 30.48 47.77 74.36 30.10 46.80 71.82 29.39 46.30 70.73 29.66 48.21 72.25 29.79 49.31 71.19 30.15 3 0 9.66-999 ?-999 ?-999 ? OD2 OCS A 36 mGLY.A 98 46.17 72.78 28.73 46.01 73.63 29.22 47.13 72.36 26.68 48.13 72.07 27.34 45.77 72.53 27.36-999.99-999.99-999.99 1 0 7.13-999 ?-999 ?-999 ? OD2 OCS A 36 mSER.A 99 47.21 72.54 25.37 46.35 72.83 24.95 48.91 73.60 24.02 48.05 74.43 23.75 48.48 72.30 24.66 48.29 71.23 23.60 2 0 9.43-999 ?-999 ?-999 ? OD2 OCS A 36 mASP~A 100 50.20 73.79 23.76 50.84 73.08 24.04 50.09 75.04 21.63 49.96 73.97 21.03 50.53 75.05 23.10 51.95 75.57 23.43 2 0 12.81-999 ?-999 ?-999 ? OD2 OCS A 36 mILE~A 101 49.79 76.22 21.09 50.02 77.00 21.66 50.05 75.65 18.69 49.52 75.06 17.76 49.19 76.31 19.76 48.85 77.79 19.37 3 0 13.75-999 ?-999 ?-999 ? OD2 OCS A 36 mGLU~A 102 51.38 75.73 18.83 51.65 76.29 19.61 52.16 73.57 17.89 52.24 72.94 16.84 52.33 75.08 17.93 53.75 75.38 18.39 2 0 16.29-999 ?-999 ?-999 ? OD2 OCS A 36 mASP~A 103 51.97 72.98 19.08 51.95 73.61 19.86 50.48 71.10 18.63 50.35 70.00 18.05 51.82 71.52 19.21 51.94 71.03 20.65 2 0 14.08-999 ?-999 ?-999 ? OD2 OCS A 36 mVAL~A 104 49.48 71.97 18.81 49.73 72.75 19.38 48.22 71.80 16.68 47.65 70.95 16.01 48.15 71.75 18.21 47.07 72.72 18.77 3 0 11.93-999 ?-999 ?-999 ? OD2 OCS A 36 mLYS~A 105 48.91 72.78 16.13 49.32 73.42 16.77 49.80 71.68 14.10 49.53 71.25 12.97 49.02 72.86 14.68 49.67 74.17 14.25 2 0 15.35-999 ?-999 ?-999 ? OD2 OCS A 36 mLYS~A 106 50.78 71.19 14.86 50.93 71.67 15.72 50.62 68.79 14.42 50.72 67.93 13.55 51.53 70.01 14.41 52.74 69.75 15.31 2 0 16.60-999 ?-999 ?-999 ? OD2 OCS A 36 mLEU~A 107 49.77 68.69 15.43 49.88 69.40 16.13 47.88 67.64 14.25 47.58 66.61 13.66 48.76 67.61 15.47 47.88 67.71 16.72 3 0 13.91-999 ?-999 ?-999 ? OD2 OCS A 36 mVAL~A 108 47.43 68.85 13.88 47.76 69.62 14.43 47.28 68.53 11.50 46.75 67.80 10.68 46.53 68.98 12.75 45.96 70.40 12.64 3 0 15.03-999 ?-999 ?-999 ? OD2 OCS A 36 mGLU~A 109 48.55 68.95 11.38 48.87 69.54 12.12 49.55 67.05 10.19 49.49 66.46 9.09 49.37 68.55 10.26 50.75 69.21 10.36 2 0 18.55-999 ?-999 ?-999 ? OD2 OCS A 36 mASP~A 110 49.79 66.42 11.34 49.76 67.01 12.15 48.87 64.05 11.31 48.92 62.99 10.65 50.08 64.99 11.37 50.88 64.63 12.64 2 0 18.30-999 ?-999 ?-999 ? OD2 OCS A 36 mALA~A 111 47.83 64.36 12.06 47.87 65.28 12.45 45.57 63.67 11.32 44.79 62.75 11.09 46.72 63.44 12.28 46.19 63.58 13.72 2 0 16.29-999 ?-999 ?-999 ? OD2 OCS A 36 mLEU^A 112 45.44 64.88 10.77 46.13 65.56 11.04 44.77 64.85 8.43 45.74 65.47 7.96 44.32 65.13 9.85 43.79 66.56 9.99 3 0 17.31-999 ?-999 ?-999 ? OD2 OCS A 36 mGLU^A 113 44.10 63.93 7.73 43.33 63.48 8.19 44.36 64.93 5.48 43.49 65.78 5.75 44.52 63.65 6.36 43.78 62.43 5.79 2 0 20.98-999 ?-999 ?-999 ? OD2 OCS A 36 mGLU^A 114 45.18 65.07 4.44 45.84 64.34 4.31 43.64 66.31 3.01 43.08 65.27 2.66 45.06 66.25 3.57 46.08 66.20 2.40 2 0 23.38-999 ?-999 ?-999 ? OD2 OCS A 36 mGLY^A 115 43.07 67.51 2.94 43.68 68.26 3.17 40.61 67.34 3.61 39.41 67.42 3.33 41.67 67.69 2.56-999.99-999.99-999.99 1 0 23.82-999 ?-999 ?-999 ? OD2 OCS A 36 mGLY^A 116 41.04 66.95 4.81 42.04 66.95 4.92 39.51 67.76 6.58 39.87 68.89 6.28 40.10 66.54 5.87-999.99-999.99-999.99 1 0 20.53-999 ?-999 ?-999 ? OD2 OCS A 36 mGLU^A 117 38.57 67.55 7.50 38.34 66.59 7.69 38.43 68.81 9.57 38.65 67.81 10.26 37.95 68.68 8.15 36.43 68.59 8.10 2 0 18.30-999 ?-999 ?-999 ? OD2 OCS A 36 mLEU^A 118 38.64 70.07 9.99 38.50 70.78 9.30 37.79 70.84 12.08 37.15 71.81 11.66 39.04 70.35 11.34 40.13 71.42 11.37 3 0 15.14-999 ?-999 ?-999 ? OD2 OCS A 36 mMET^A 119 37.49 70.21 13.21 38.10 69.45 13.44 36.76 70.86 15.48 37.77 70.36 15.96 36.37 70.61 14.03 35.29 69.51 14.01 2 0 13.03-999 ?-999 ?-999 ? OD2 OCS A 36 mGLY^A 120 35.94 71.65 16.16 35.27 72.13 15.60 34.70 71.46 18.28 33.61 71.85 17.82 36.01 71.77 17.60-999.99-999.99-999.99 1 0 10.03-999 ?-999 ?-999 ? OD1 OCS A 36 mLEU^A 121 34.79 70.82 19.42 35.72 70.55 19.69 33.96 71.05 21.57 34.94 70.61 22.17 33.61 70.54 20.19 33.43 69.02 20.22 3 0 8.16-999 ?-999 ?-999 ? OD1 OCS A 36 mCYH^A 122 33.24 72.06 22.07 32.47 72.37 21.51 32.38 73.07 24.16 31.25 73.00 23.67 33.62 72.60 23.37 34.61 73.78 23.19 2 0 6.75-999 ?-999 ?-999 ? OD1 OCS A 36 mTYR^A 123 32.62 73.51 25.40 33.57 73.45 25.69 31.95 75.45 26.61 33.13 75.78 26.72 31.58 74.02 26.24 31.39 73.17 27.49 3 0 5.61-999 ?-999 ?-999 ? O1 SO4 B 702 mMET.A 124 30.92 76.26 26.86 30.03 75.84 26.66 31.96 78.47 26.49 32.70 79.33 26.99 31.07 77.62 27.38 31.60 77.60 28.84 2 0 -5.18-999 ?-999 ?-999 ? O1 SO4 B 702s mASP~A 125 31.92 78.21 25.17 31.39 77.39 24.95 34.13 79.01 24.31 34.81 80.01 24.03 32.61 79.03 24.16 32.09 80.46 24.19 2 0 8.28-999 ?-999 ?-999 ? O4 SO4 B 702 mMET~A 126 34.67 77.89 24.76 34.04 77.12 24.81 36.99 78.23 24.01 37.95 78.98 24.23 36.07 77.84 25.15 36.43 76.41 25.63 2 0 -7.02-999 ?-999 ?-999 ? O4 SO4 B 702s mPHE~A 127 36.75 77.71 22.81 35.94 77.14 22.72 37.71 79.50 21.33 38.79 80.07 21.11 37.69 78.01 21.74 37.42 77.16 20.52 3 0 10.72-999 ?-999 ?-999 ? OD1 OCS A 36 mALA~A 128 36.54 80.08 21.15 35.75 79.47 21.25 37.19 82.35 21.91 37.97 83.26 21.60 36.45 81.52 20.83 35.01 81.93 20.79 2 0 12.06-999 ?-999 ?-999 ? O4 SO4 D 704 mARG~A 129 36.92 82.01 23.16 36.32 81.22 23.23 39.00 82.69 24.39 39.67 83.65 24.77 37.47 82.76 24.31 36.80 82.30 25.60 2 0 8.40-999 ?-999 ?-999 ? O4 SO4 D 704 mALA~A 130 39.56 81.56 23.95 38.91 80.88 23.62 41.72 82.04 22.78 42.96 82.07 22.70 41.00 81.36 23.96 41.27 79.85 23.96 2 0 9.01-999 ?-999 ?-999 ? O4 SO4 D 704 mGLY~A 131 40.96 82.61 21.86 39.98 82.58 22.08 41.66 82.24 19.48 42.19 82.60 18.42 41.51 83.22 20.64-999.99-999.99-999.99 1 0 12.28-999 ?-999 ?-999 ? O4 SO4 D 704 mTRP~A 132 41.17 81.00 19.66 40.58 80.87 20.46 40.84 80.04 17.37 41.29 79.41 16.41 41.52 79.93 18.72 41.38 78.51 19.33 3 0 13.90-999 ?-999 ?-999 ? OD2 OCS A 36 mTYR~A 133 39.78 80.85 17.26 39.47 81.29 18.10 40.07 81.84 15.04 40.01 81.71 13.82 39.15 81.03 15.94 37.79 81.74 16.00 3 0 16.40-999 ?-999 ?-999 ? OD2 OCS A 36 mGLU~A 134 40.91 82.68 15.65 40.82 82.72 16.65 43.20 82.71 14.64 43.89 82.99 13.67 41.89 83.46 14.89 42.13 84.83 15.53 2 0 18.01-999 ?-999 ?-999 ? O4 SO4 D 704 mLEU~A 135 43.51 81.74 15.49 42.80 81.55 16.17 44.70 79.77 14.61 45.72 79.33 14.10 44.79 81.02 15.44 45.29 80.65 16.86 3 0 17.33-999 ?-999 ?-999 ? OD2 OCS A 36 mLEU~A 136 43.50 79.17 14.53 42.79 79.66 15.03 42.17 78.12 12.70 41.36 79.00 12.85 43.26 77.90 13.77 42.79 76.78 14.70 3 0 16.08-999 ?-999 ?-999 ? OD2 OCS A 36 mASP.A 137 42.15 77.32 11.65 42.90 76.66 11.59 40.10 76.29 10.85 40.18 75.23 10.19 41.08 77.45 10.67 41.64 77.56 9.25 2 0 18.12-999 ?-999 ?-999 ? OD2 OCS A 36 mPHE.A 138 39.18 76.49 11.80 39.29 77.34 12.31 37.14 75.44 10.84 36.69 76.50 10.37 38.12 75.47 12.02 37.32 75.78 13.30 3 0 16.09-999 ?-999 ?-999 ? OD2 OCS A 36 mASP.A 139 36.78 74.23 10.39 37.32 73.46 10.73 34.32 74.13 10.14 33.35 74.61 9.58 35.67 74.09 9.47 35.81 72.82 8.62 2 0 18.33-999 ?-999 ?-999 ? OD2 OCS A 36 mCYH^A 140 34.23 73.62 11.38 35.08 73.27 11.77 33.24 73.57 13.56 34.15 72.85 13.96 32.94 73.60 12.06 32.10 72.35 11.66 2 0 16.43-999 ?-999 ?-999 ? OD1 OCS A 36 mVAL^A 141 32.48 74.30 14.37 31.82 74.90 13.91 31.25 73.96 16.37 30.30 74.58 15.93 32.64 74.21 15.81 33.27 75.53 16.46 3 0 13.47-999 ?-999 ?-999 ? OD1 OCS A 36 mILE^A 142 31.12 73.06 17.33 31.94 72.52 17.52 30.16 73.25 19.48 31.06 72.69 20.08 29.88 72.88 18.03 29.42 71.40 17.94 3 0 12.64-999 ?-999 ?-999 ? OD1 OCS A 36 mASN^A 143 29.46 74.27 19.97 28.78 74.64 19.33 28.41 74.61 22.14 27.33 74.95 21.66 29.67 74.80 21.31 30.02 76.28 21.25 2 0 10.76-999 ?-999 ?-999 ? O1 SO4 B 702 mALA^A 144 28.51 74.10 23.36 29.43 73.81 23.63 27.45 74.77 25.50 28.58 74.82 26.05 27.29 74.01 24.19 27.00 72.54 24.52 2 0 9.24-999 ?-999 ?-999 ? O1 SO4 B 702 mASP^A 145 26.35 75.27 26.07 25.50 75.20 25.55 25.65 75.00 28.33 24.64 74.43 27.96 26.42 75.87 27.38 25.81 77.29 27.41 2 0 7.59-999 ?-999 ?-999 ? O1 SO4 B 702 mILE^A 146 26.13 74.94 29.57 26.91 75.53 29.73 25.12 74.95 31.77 25.89 75.80 32.21 25.54 74.08 30.59 26.61 73.09 31.16 3 0 7.28-999 ?-999 ?-999 ? O1 SO4 B 702 mASP^A 147 23.91 74.72 32.26 23.32 74.16 31.68 22.43 74.40 34.17 21.74 73.60 33.50 23.50 75.26 33.53 23.14 76.76 33.44 2 0 9.07-999 ?-999 ?-999 ? O3 SO4 B 702 mGLY^A 148 22.28 74.51 35.47 22.75 75.27 35.91 21.19 73.87 37.55 21.40 75.02 37.95 21.45 73.51 36.13-999.99-999.99-999.99 1 0 12.02-999 ?-999 ?-999 ? O3 SO4 B 702 mTYR^A 149 20.67 72.90 38.28 20.51 72.03 37.80 20.57 71.87 40.50 20.65 70.78 39.97 20.37 73.13 39.68 18.95 73.66 39.85 3 0 14.47-999 ?-999 ?-999 ? O2 SO4 B 702 mVAL^A 150 20.70 72.08 41.80 20.71 73.05 42.06 19.55 71.01 43.57 19.10 72.09 44.01 20.84 70.99 42.76 22.06 71.25 43.68 3 0 16.09-999 ?-999 ?-999 ? O2 SO4 B 702 mLEU^A 151 18.95 69.84 43.76 19.40 69.07 43.30 18.05 68.73 45.70 18.88 67.81 45.52 17.75 69.72 44.58 16.56 69.20 43.77 3 0 18.06-999 ?-999 ?-999 ? OD1 OCS B 36 mARG.A 152 17.37 68.95 46.84 16.76 69.74 46.80 16.15 67.50 48.38 15.10 68.14 48.22 17.48 68.12 48.03 17.90 68.98 49.23 2 0 19.98-999 ?-999 ?-999 ? OD1 OCS B 36 mGLY.A 153 16.21 66.25 48.83 17.09 65.80 48.67 15.28 65.70 50.99 15.64 66.76 51.51 15.09 65.59 49.48-999.99-999.99-999.99 1 0 20.93-999 ?-999 ?-999 ? OD1 OCS B 36 mGLY.B -1 10.54 61.30 47.07 11.15 60.60 46.70 9.93 63.71 47.03 10.70 63.83 46.08 9.65 62.35 47.63-999.99-999.99-999.99 1 0 20.86-999 ?-999 ?-999 ? OD2 OCS B 36 mHIS.B 0 9.29 64.74 47.61 8.75 64.47 48.41 10.81 66.65 47.14 11.52 66.57 48.16 9.39 66.11 47.12 8.46 67.08 47.87 3 0 21.98-999 ?-999 ?-999 ? O1 SO4 A 701 mMET.B 1 11.22 67.17 45.99 10.53 67.19 45.26 12.50 69.20 45.79 11.78 69.79 44.99 12.55 67.68 45.82 13.18 67.10 44.56 2 0 19.94-999 ?-999 ?-999 ? OD1 OCS B 36 mGLU^B 2 13.28 69.80 46.69 13.79 69.17 47.27 14.67 71.77 46.18 15.74 71.28 46.48 13.37 71.25 46.79 13.28 71.68 48.26 2 0 21.51-999 ?-999 ?-999 ? O2 SO4 A 701 mLYS^B 3 14.55 72.78 45.33 13.60 73.07 45.18 16.60 74.07 45.71 16.16 74.86 46.54 15.68 73.42 44.67 15.16 74.47 43.68 2 0 19.80-999 ?-999 ?-999 ? O2 SO4 A 701 mLEU^B 4 17.89 73.73 45.67 18.11 73.09 44.93 19.68 75.40 46.02 19.88 76.43 46.65 18.86 74.26 46.62 19.78 73.15 47.11 3 0 19.38-999 ?-999 ?-999 ? O2 SO4 B 702 mLYS^B 5 20.17 75.22 44.80 19.92 74.36 44.36 21.15 75.95 42.71 20.90 74.84 42.26 21.01 76.22 44.19 22.40 76.24 44.83 2 0 16.11-999 ?-999 ?-999 ? O2 SO4 B 702 mGLU^B 6 21.57 76.98 41.99 21.70 77.81 42.52 23.30 76.93 40.30 24.06 77.48 41.11 21.81 76.89 40.55 21.15 78.05 39.81 2 0 13.16-999 ?-999 ?-999 ? O3 SO4 B 702 mPHE^B 7 23.72 76.37 39.17 23.00 75.92 38.65 25.18 76.65 37.26 24.22 76.36 36.52 25.12 76.42 38.75 25.91 75.14 39.12 3 0 9.49-999 ?-999 ?-999 ? O3 SO4 B 702 mARG^B 8 26.35 77.12 36.81 27.02 77.29 37.54 28.01 76.85 35.01 29.00 77.15 35.68 26.62 77.38 35.40 26.53 78.87 35.05 2 0 6.31-999 ?-999 ?-999 ? O3 SO4 B 702 mGLY~B 9 28.05 76.10 33.92 27.15 75.89 33.54 29.75 74.31 33.89 29.32 73.87 34.97 29.29 75.63 33.34-999.99-999.99-999.99 1 0 -3.53-999 ?-999 ?-999 ? O3 SO4 B 702s mILE~B 10 30.71 73.72 33.18 30.99 74.24 32.37 32.04 72.42 34.92 31.84 71.52 35.72 31.29 72.43 33.57 32.26 71.91 32.48 3 0 -3.59-999 ?-999 ?-999 ? O1 SO4 B 702s mLYS~B 11 32.91 73.41 35.17 33.01 74.09 34.44 32.65 73.41 37.64 32.84 72.65 38.61 33.63 73.44 36.46 34.56 74.68 36.56 2 0 -3.51-999 ?-999 ?-999 ? O2 SO4 B 702s mGLU~B 12 31.61 74.24 37.57 31.57 74.80 36.75 29.76 72.98 38.76 29.33 72.61 39.85 30.62 74.26 38.66 29.70 75.47 38.54 2 0 5.75-999 ?-999 ?-999 ? O2 SO4 B 702 mHIS~B 13 29.47 72.38 37.62 29.80 72.86 36.81 29.49 70.02 38.33 28.95 69.36 39.23 28.72 71.11 37.56 28.51 70.71 36.09 3 0 7.55-999 ?-999 ?-999 ? O2 SO4 B 702 mLEU~B 14 30.78 69.89 38.02 31.08 70.44 37.24 31.72 69.40 40.28 31.76 68.54 41.15 31.65 69.01 38.80 33.07 69.01 38.20 3 0 8.55-999 ?-999 ?-999 ? O2 SO4 B 702 mGLY~B 15 31.80 70.69 40.54 31.74 71.26 39.73 30.77 70.88 42.80 30.94 70.49 43.97 31.96 71.19 41.91-999.99-999.99-999.99 1 0 9.38-999 ?-999 ?-999 ? O2 SO4 B 702 mVAL~B 16 29.55 71.08 42.30 29.53 71.45 41.38 28.28 69.24 43.37 27.77 68.80 44.39 28.35 70.74 43.12 27.00 71.33 42.57 3 0 11.68-999 ?-999 ?-999 ? O2 SO4 B 702 mPHE~B 17 28.79 68.44 42.45 29.13 68.90 41.63 29.84 66.66 43.80 29.50 65.95 44.77 28.83 66.99 42.69 29.17 66.18 41.41 3 0 13.26-999 ?-999 ?-999 ? O2 SO4 B 702 mARG~B 18 31.04 67.24 43.70 31.15 67.79 42.87 31.55 67.42 46.12 31.77 66.71 47.11 32.09 67.06 44.76 33.33 67.92 44.50 2 0 14.03-999 ?-999 ?-999 ? O2 SO4 B 702 mGLU~B 19 30.83 68.53 46.17 30.78 69.04 45.32 29.14 67.92 47.91 29.15 67.57 49.10 30.16 68.94 47.40 29.47 70.30 47.20 2 0 15.51-999 ?-999 ?-999 ? O2 SO4 B 702 mALA~B 20 28.25 67.48 47.02 28.37 67.84 46.10 27.80 65.23 47.98 27.24 64.65 48.93 27.20 66.54 47.40 26.26 66.28 46.19 2 0 17.51-999 ?-999 ?-999 ? O2 SO4 B 702 mVAL~B 21 28.94 64.78 47.46 29.36 65.39 46.79 30.74 63.61 48.79 31.52 62.66 48.95 29.49 63.47 47.92 29.81 62.52 46.69 3 0 17.36-999 ?-999 ?-999 ? O OCS B 36 mLYS.B 22 30.89 64.78 49.40 30.12 65.40 49.30 32.42 64.10 51.28 33.58 63.84 51.56 32.13 65.08 50.14 32.10 66.49 50.70 2 0 19.53-999 ?-999 ?-999 ? O2 SO4 B 702 mASP.B 23 31.38 63.59 51.92 30.49 63.91 51.58 31.57 61.18 52.58 31.71 60.28 53.40 31.55 62.64 53.03 30.48 62.88 54.11 2 0 22.32-999 ?-999 ?-999 ? O OCS B 36 mALA.B 24 31.49 60.91 51.28 31.47 61.72 50.69 32.78 58.86 50.68 33.78 59.50 50.39 31.44 59.53 50.77 30.81 59.50 49.33 2 0 19.62-999 ?-999 ?-999 ? O OCS B 36 mGLU.B 25 32.79 57.54 50.81 31.89 57.18 51.07 33.92 55.98 49.23 34.91 55.90 48.50 33.97 56.68 50.60 34.06 55.61 51.69 2 0 20.07-999 ?-999 ?-999 ? O OCS B 36 mARG^B 26 32.76 55.41 48.91 32.01 55.54 49.56 31.35 55.04 46.97 30.26 55.05 47.57 32.64 54.67 47.67 32.83 53.15 47.80 2 0 17.12-999 ?-999 ?-999 ? O OCS B 36 mILE^B 27 31.51 55.40 45.71 32.45 55.29 45.38 30.12 54.89 43.81 31.07 54.39 43.21 30.40 55.90 44.89 30.76 57.24 44.15 3 0 13.68-999 ?-999 ?-999 ? O OCS B 36 mGLY^B 28 28.83 54.61 43.53 28.18 55.02 44.16 27.63 54.63 41.45 26.80 55.42 41.91 28.43 53.76 42.41-999.99-999.99-999.99 1 0 11.48-999 ?-999 ?-999 ? O OCS B 36 mPHE^B 29 27.94 54.53 40.17 28.74 53.95 40.01 26.45 54.14 38.31 27.14 53.26 37.76 27.17 55.23 39.11 28.15 55.98 38.17 3 0 7.83-999 ?-999 ?-999 ? O OCS B 36 mALA^B 30 25.11 54.18 38.23 24.69 54.94 38.72 23.75 53.92 36.28 23.09 54.95 36.44 24.36 53.19 37.49 23.28 52.56 38.37 2 0 6.79-999 ?-999 ?-999 ? OD2 OCS B 36 mGLY^B 31 24.00 53.42 35.08 24.63 52.64 35.06 23.45 53.13 32.68 24.06 52.02 32.69 23.36 54.02 33.90-999.99-999.99-999.99 1 0 3.31-999 ?-999 ?-999 ? OD2 OCS B 36 mVAL.B 32 22.83 53.62 31.61 22.46 54.54 31.73 24.10 52.90 29.71 24.67 53.98 29.48 22.73 52.85 30.40 21.65 53.46 29.50 3 0 3.86-999 ?-999 ?-999 ? OD2 OCS B 36 mPRO.B 33 24.65 51.72 29.40 24.15 50.90 29.69 25.88 52.53 27.36 24.87 52.49 26.63 25.93 51.72 28.67 26.18 50.22 28.38 3 0 5.07-999 ?-999 ?-999 ? N OCS B 36 mGLY.B 34 26.96 53.24 27.08 27.66 53.21 27.80 26.74 55.45 26.04 27.58 56.32 26.02 27.09 54.00 25.83-999.99-999.99-999.99 1 0 4.49-999 ?-999 ?-999 ? N OCS B 36 mVAL.B 35 25.47 55.71 26.26 24.87 54.91 26.29 25.33 57.60 27.85 25.66 58.78 27.98 25.04 57.08 26.45 23.55 57.23 26.04 3 0 2.47-999 ?-999 ?-999 ? N OCS B 36 mCYHB 36 25.29 56.74 28.89 25.12 55.78 28.65 26.87 56.98 30.77 27.32 57.70 31.68 25.49 57.25 30.26 24.51 56.62 31.25 2 0 0.00-999 ?-999 ?-999 ? CA OCS B 36 mTHR.B 37 27.55 55.96 30.24 27.08 55.48 29.50 29.80 56.90 30.82 30.56 57.06 31.77 28.91 55.63 30.76 29.61 54.54 29.91 2 0 2.45-999 ?-999 ?-999 ? C OCS B 36 mPRO.B 38 29.79 57.74 29.75 29.18 57.53 28.99 30.44 59.82 31.00 31.41 60.37 31.56 30.70 58.88 29.83 30.52 59.58 28.45 3 0 4.03-999 ?-999 ?-999 ? O OCS B 36 mPHE.B 39 29.19 59.95 31.41 28.53 59.44 30.85 29.36 60.15 33.86 29.93 60.82 34.72 28.86 60.78 32.60 27.36 61.11 32.64 3 0 3.56-999 ?-999 ?-999 ? O OCS B 36 mALA.B 40 29.23 58.85 33.96 28.67 58.41 33.25 31.40 58.43 35.14 31.97 58.72 36.19 29.90 58.17 35.11 29.64 56.66 35.02 2 0 4.31-999 ?-999 ?-999 ? O OCS B 36 mGLN.B 41 32.07 58.36 33.98 31.50 58.16 33.18 33.89 60.03 34.27 34.89 60.29 34.96 33.52 58.57 33.93 34.04 58.19 32.50 2 0 6.65-999 ?-999 ?-999 ? O OCS B 36 mLEU.B 42 33.08 60.98 33.80 32.29 60.64 33.29 33.29 62.73 35.53 34.19 63.37 36.12 33.37 62.39 34.04 32.39 63.26 33.20 3 0 7.64-999 ?-999 ?-999 ? N OCS A 36 mPHE.B 43 32.21 62.28 36.15 31.59 61.72 35.60 32.86 61.80 38.43 33.30 62.30 39.47 32.01 62.62 37.55 30.52 62.55 37.89 3 0 8.98-999 ?-999 ?-999 ? O OCS B 36 mALA.B 44 33.19 60.57 38.03 32.70 60.25 37.21 35.54 60.48 38.80 36.22 60.54 39.86 34.19 59.80 38.77 34.34 58.35 38.17 2 0 10.09-999 ?-999 ?-999 ? O OCS B 36 mTYR.B 45 35.93 61.03 37.66 35.30 60.87 36.90 37.22 62.95 38.56 38.25 63.24 39.19 37.20 61.78 37.57 37.40 62.31 36.14 3 0 9.18-999 ?-999 ?-999 ? N OCS A 36 mALA.B 46 36.10 63.64 38.66 35.39 63.30 38.05 36.11 64.35 41.06 36.48 65.18 41.90 35.93 64.76 39.58 34.52 65.39 39.36 2 0 10.60-999 ?-999 ?-999 ? N OCS A 36 mVAL.B 47 35.84 63.08 41.38 35.49 62.54 40.61 36.99 61.35 42.78 36.79 60.37 43.50 36.05 62.55 42.76 34.70 62.28 43.46 3 0 13.99-999 ?-999 ?-999 ? N OCS A 36 mARG.B 48 38.07 61.47 42.00 38.19 62.38 41.61 39.69 59.87 43.04 40.26 58.78 43.07 38.96 60.33 41.78 39.94 60.61 40.62 2 0 13.54-999 ?-999 ?-999 ? N OCS A 36 mASP.B 49 39.61 60.67 44.12 39.18 61.56 43.95 39.26 59.13 46.04 39.71 58.42 46.95 40.13 60.26 45.42 40.19 61.46 46.40 2 0 17.05-999 ?-999 ?-999 ? N OCS A 36 mLYS.B 50 38.02 58.96 45.56 37.78 59.56 44.80 37.25 56.64 45.39 37.97 56.57 44.42 37.12 57.97 46.12 35.69 58.51 46.10 2 0 17.45-999 ?-999 ?-999 ? O OCS B 36 mASP^B 51 36.63 55.59 45.94 36.21 55.81 46.82 35.28 54.21 44.50 34.20 54.14 45.07 36.56 54.25 45.37 36.44 53.26 46.54 2 0 16.87-999 ?-999 ?-999 ? O OCS B 36 mASN^B 52 35.37 54.27 43.18 36.31 54.13 42.85 33.92 53.31 41.43 34.90 52.74 40.88 34.16 54.51 42.33 34.40 55.70 41.41 2 0 13.05-999 ?-999 ?-999 ? O OCS B 36 mILE^B 53 32.65 53.01 41.17 31.99 53.60 41.64 31.24 52.29 39.28 30.45 53.22 39.58 32.31 51.88 40.26 31.85 50.57 41.01 3 0 11.51-999 ?-999 ?-999 ? O OCS B 36 mPHE^B 54 31.18 51.59 38.15 31.91 50.92 38.03 29.27 50.57 37.14 29.78 49.49 36.94 30.12 51.83 37.16 30.67 52.03 35.77 3 0 8.51-999 ?-999 ?-999 ? O OCS B 36 mILE^B 55 27.95 50.72 37.32 27.69 51.67 37.50 26.20 49.72 35.92 25.53 50.73 35.71 26.98 49.61 37.25 25.97 49.73 38.42 3 0 9.55-999 ?-999 ?-999 ? CB OCS B 36 mPRO^B 56 26.33 48.71 35.02 26.91 47.94 35.28 24.12 48.49 33.96 23.77 47.44 34.52 25.61 48.83 33.75 26.32 47.79 32.85 3 0 8.25-999 ?-999 ?-999 ? CB OCS B 36 mASN.B 57 23.28 49.41 33.50 23.72 50.18 33.03 21.53 49.09 35.14 21.94 49.91 35.96 21.83 49.30 33.69 21.26 48.20 32.76 2 0 7.23-999 ?-999 ?-999 ? OD2 OCS B 36 mTHR.B 58 20.82 48.03 35.50 20.45 47.49 34.74 21.36 46.42 37.34 21.00 45.76 38.33 20.64 47.72 36.93 19.16 47.69 37.37 2 0 10.03-999 ?-999 ?-999 ? OD2 OCS B 36 mASP~B 59 22.41 46.08 36.60 22.66 46.73 35.88 24.35 44.99 37.77 25.45 45.02 37.27 23.12 44.82 36.90 23.54 44.10 35.61 2 0 12.57-999 ?-999 ?-999 ? OD2 OCS B 36 mPHE~B 60 24.13 44.98 39.08 23.15 44.88 39.29 26.27 44.08 39.95 27.42 44.40 40.19 25.16 45.10 40.11 24.48 44.95 41.46 3 0 14.23-999 ?-999 ?-999 ? OD2 OCS B 36 mSER~B 61 25.92 42.84 39.55 24.96 42.72 39.32 27.94 42.04 38.38 29.05 41.48 38.42 26.91 41.77 39.48 26.24 40.39 39.28 2 0 17.10-999 ?-999 ?-999 ? OD2 OCS B 36 mLYS~B 62 27.59 42.91 37.43 26.66 43.28 37.51 29.17 44.63 36.61 29.80 45.17 35.70 28.49 43.28 36.37 27.71 43.37 35.05 2 0 14.83-999 ?-999 ?-999 ? CB OCS B 36 mALA.B 63 29.08 45.16 37.84 28.53 44.63 38.49 31.28 46.30 37.99 31.87 45.24 38.27 29.76 46.42 38.17 29.45 46.86 39.58 2 0 13.22-999 ?-999 ?-999 ? C OCS B 36 mARG^B 64 31.90 47.38 37.50 31.28 48.13 37.27 33.95 48.67 37.95 33.33 49.75 37.97 33.36 47.46 37.31 33.73 47.45 35.81 2 0 13.16-999 ?-999 ?-999 ? O OCS B 36 mLYS^B 65 35.17 48.51 38.49 35.51 47.58 38.51 36.06 50.79 37.92 36.33 50.49 36.74 35.89 49.71 39.00 37.27 49.34 39.58 2 0 13.82-999 ?-999 ?-999 ? O OCS B 36 mLEU^B 66 35.94 52.05 38.35 35.60 52.13 39.28 37.68 53.65 37.97 37.85 54.20 39.08 36.28 53.22 37.53 35.26 54.34 37.77 3 0 11.61-999 ?-999 ?-999 ? O OCS B 36 mGLU^B 67 38.67 53.36 37.15 38.38 52.98 36.28 40.76 54.67 36.73 40.57 54.75 35.50 40.08 53.58 37.54 40.89 52.26 37.49 2 0 14.63-999 ?-999 ?-999 ? O OCS B 36 mVAL^B 68 41.57 55.50 37.37 41.64 55.35 38.36 43.54 56.00 35.96 44.35 55.29 36.60 42.28 56.55 36.61 42.63 57.79 37.49 3 0 12.24-999 ?-999 ?-999 ? N OCS A 36 mTHR^B 69 43.70 56.27 34.68 42.93 56.74 34.25 45.50 57.17 33.35 44.95 58.26 33.52 44.91 55.90 33.98 44.58 54.85 32.88 2 0 12.56-999 ?-999 ?-999 ? N OCS A 36 mGLU.B 70 46.56 57.04 32.53 46.92 56.11 32.46 46.12 58.70 30.73 46.29 59.79 30.19 47.10 58.20 31.82 48.47 57.88 31.20 2 0 11.66-999 ?-999 ?-999 ? N OCS A 36 mTYR.B 71 45.08 57.92 30.45 45.06 57.05 30.95 42.78 58.92 30.11 41.95 59.49 29.38 44.06 58.32 29.50 43.67 57.14 28.60 3 0 8.96-999 ?-999 ?-999 ? C OCS A 36 mGLY^B 72 42.65 58.86 31.43 43.43 58.46 31.91 40.87 58.21 32.92 41.62 57.41 33.47 41.44 59.34 32.11-999.99-999.99-999.99 1 0 7.48-999 ?-999 ?-999 ? N OCS A 36 mVAL^B 73 39.56 58.11 33.02 39.03 58.81 32.54 38.58 55.95 32.85 37.95 56.23 31.79 38.96 57.05 33.80 37.69 57.53 34.58 3 0 9.65-999 ?-999 ?-999 ? C OCS A 36 mGLU^B 74 38.98 54.73 33.18 39.49 54.69 34.04 38.08 52.50 33.28 38.25 52.57 34.52 38.69 53.56 32.37 39.97 53.01 31.71 2 0 11.75-999 ?-999 ?-999 ? C OCS A 36 mLEU^B 75 37.38 51.53 32.68 37.32 51.63 31.69 37.81 49.39 33.78 38.59 49.00 32.91 36.77 50.43 33.44 35.59 49.80 32.67 3 0 12.05-999 ?-999 ?-999 ? O OCS B 36 mGLY^B 76 37.86 48.98 35.05 37.21 49.47 35.64 38.05 46.63 35.84 37.13 46.22 35.12 38.75 47.95 35.55-999.99-999.99-999.99 1 0 15.52-999 ?-999 ?-999 ? O OCS B 36 mGLU^B 77 38.44 45.96 36.92 39.12 46.43 37.48 36.46 44.68 37.73 35.98 45.72 38.20 37.89 44.64 37.19 38.79 43.83 38.12 2 0 17.68-999 ?-999 ?-999 ? O OCS B 36 mILE^B 78 35.76 43.56 37.63 36.24 42.85 37.10 34.51 43.64 39.73 35.42 43.13 40.40 34.41 43.38 38.23 33.86 41.95 37.94 3 0 17.25-999 ?-999 ?-999 ? C OCS B 36 mSER.B 79 33.60 44.43 40.29 32.87 44.73 39.66 32.28 45.11 42.19 31.90 46.27 42.17 33.68 44.82 41.69 34.50 46.11 41.80 2 0 17.51-999 ?-999 ?-999 ? O OCS B 36 mPRO.B 80 31.49 44.08 42.57 31.90 43.17 42.54 30.07 44.64 44.52 29.41 43.95 45.26 30.12 44.35 42.99 29.39 43.07 42.61 3 0 17.72-999 ?-999 ?-999 ? O OCS B 36 mGLY.B 81 30.81 45.64 44.96 31.38 46.06 44.25 29.76 47.14 46.52 29.66 48.03 45.64 30.78 46.05 46.37-999.99-999.99-999.99 1 0 19.06-999 ?-999 ?-999 ? O OCS B 36 mASN.B 82 28.97 47.10 47.60 29.11 46.34 48.23 28.68 49.50 48.09 29.91 49.56 48.33 28.00 48.15 47.78 26.90 47.75 48.80 2 0 18.73-999 ?-999 ?-999 ? O OCS B 36 mVAL^B 83 27.91 50.56 48.07 26.94 50.36 48.10 27.77 52.74 49.02 26.66 52.40 49.47 28.46 51.90 48.00 28.26 52.50 46.54 3 0 17.36-999 ?-999 ?-999 ? O OCS B 36 mASP^B 84 28.39 53.83 49.46 29.32 53.99 49.11 26.94 55.83 49.70 26.10 56.49 50.32 27.67 54.69 50.39 28.48 55.12 51.63 2 0 18.95-999 ?-999 ?-999 ? O OCS B 36 mVAL^B 85 27.24 56.05 48.42 28.05 55.56 48.11 26.14 56.21 46.25 27.09 55.83 45.53 26.40 56.94 47.56 27.07 58.29 47.21 3 0 15.93-999 ?-999 ?-999 ? O OCS B 36 mLEU^B 86 24.87 56.03 45.90 24.21 56.34 46.58 23.95 56.54 43.74 22.94 57.15 44.13 24.52 55.44 44.62 23.48 54.31 44.79 3 0 12.96-999 ?-999 ?-999 ? OD2 OCS B 36 mVAL^B 87 24.54 56.74 42.55 25.27 56.09 42.33 23.47 57.17 40.47 24.10 56.44 39.70 24.15 57.82 41.66 25.39 58.69 41.19 3 0 10.07-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU^B 88 22.17 57.37 40.34 21.74 57.87 41.09 21.59 57.96 38.08 21.36 59.15 38.31 21.45 56.91 39.19 19.96 56.72 39.49 3 0 7.29-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU^B 89 21.90 57.49 36.88 22.03 56.50 36.87 20.73 58.42 34.91 19.97 57.47 34.92 22.04 58.37 35.70 23.25 57.93 34.85 3 0 4.29-999 ?-999 ?-999 ? OD2 OCS B 36 mGLY.B 90 20.46 59.57 34.28 21.24 60.19 34.24 18.67 58.86 32.69 17.45 58.62 32.53 19.12 59.85 33.72-999.99-999.99-999.99 1 0 4.51-999 ?-999 ?-999 ? OD1 OCS B 36 mGLY~B 91 19.63 58.28 31.96 20.56 58.57 32.18 18.51 56.11 31.47 17.67 55.54 30.76 19.31 57.28 30.93-999.99-999.99-999.99 1 0 3.03-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU~B 92 18.68 55.78 32.75 19.36 56.33 33.24 16.41 54.92 33.30 15.62 53.97 33.43 17.92 54.70 33.36 18.29 54.54 34.83 3 0 4.61-999 ?-999 ?-999 ? OD2 OCS B 36 mSER~B 93 16.01 56.18 33.21 16.74 56.85 33.13 13.96 56.57 31.85 12.75 56.82 31.73 14.58 56.51 33.24 14.32 57.83 34.01 2 0 7.53-999 ?-999 ?-999 ? OD2 OCS B 36 mMET.B 94 14.75 56.35 30.81 15.69 56.08 31.03 13.41 55.25 29.11 13.78 54.15 29.45 14.23 56.49 29.47 15.38 56.77 28.50 2 0 8.15-999 ?-999 ?-999 ? OD2 OCS B 36 mPRO.B 95 12.24 55.45 28.48 11.97 56.39 28.30 12.21 53.36 27.09 12.78 53.89 26.12 11.47 54.24 28.12 10.17 54.82 27.48 3 0 8.17-999 ?-999 ?-999 ? OD3 OCS C 36 mGLY.B 96 12.16 52.03 27.25 11.76 51.73 28.12 13.88 50.31 26.58 14.34 49.43 25.86 12.67 51.13 26.19-999.99-999.99-999.99 1 0 6.84-999 ?-999 ?-999 ? OD3 OCS C 36 mILE.B 97 14.36 50.65 27.76 13.79 51.36 28.17 16.50 51.19 28.94 17.71 51.10 28.89 15.52 50.14 28.44 15.85 48.60 28.33 3 0 9.60-999 ?-999 ?-999 ? OD2 OCS B 36 mGLY.B 98 15.85 52.24 29.41 15.30 52.76 28.76 15.38 51.27 31.44 14.87 50.40 30.74 15.96 52.54 30.81-999.99-999.99-999.99 1 0 7.20-999 ?-999 ?-999 ? OD2 OCS B 36 mSER.B 99 15.44 51.14 32.75 15.66 52.00 33.23 13.87 49.94 34.09 13.43 51.06 34.38 15.21 49.85 33.41 16.35 49.59 34.41 2 0 9.48-999 ?-999 ?-999 ? OD2 OCS B 36 mASP~B 100 13.17 48.82 34.33 13.58 47.95 34.04 12.05 49.42 36.49 13.12 49.22 37.08 11.87 49.00 35.02 10.79 47.94 34.67 2 0 12.86-999 ?-999 ?-999 ? OD2 OCS B 36 mILE~B 101 11.04 50.08 37.06 10.18 50.05 36.55 11.51 49.76 39.49 12.25 50.05 40.47 11.27 50.77 38.34 10.10 51.72 38.64 3 0 13.67-999 ?-999 ?-999 ? OD2 OCS B 36 mGLU~B 102 10.91 48.58 39.35 10.32 48.50 38.55 12.60 47.03 40.22 13.22 46.74 41.26 11.15 47.50 40.30 10.16 46.35 40.07 2 0 16.28-999 ?-999 ?-999 ? OD2 OCS B 36 mASP~B 103 13.15 46.98 39.00 12.53 47.17 38.24 15.48 47.72 39.50 16.52 47.40 40.11 14.59 46.66 38.84 14.98 46.47 37.38 2 0 13.99-999 ?-999 ?-999 ? OD2 OCS B 36 mVAL~B 104 15.11 48.99 39.35 14.28 49.09 38.79 15.77 50.03 41.47 16.76 50.21 42.17 15.87 50.10 39.95 15.32 51.46 39.43 3 0 11.84-999 ?-999 ?-999 ? OD2 OCS B 36 mLYS~B 105 14.58 49.74 42.00 13.85 49.63 41.32 15.25 48.45 44.03 15.88 48.57 45.10 14.43 49.59 43.47 12.93 49.48 43.84 2 0 15.34-999 ?-999 ?-999 ? OD2 OCS B 36 mLYS~B 106 15.28 47.33 43.31 14.69 47.34 42.50 17.62 46.57 43.68 18.36 46.16 44.56 16.14 46.21 43.71 15.89 44.93 42.90 2 0 16.58-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU~B 107 18.04 47.31 42.66 17.35 47.45 41.96 19.71 48.70 43.83 20.78 48.59 44.41 19.42 47.84 42.62 19.62 48.71 41.37 3 0 13.88-999 ?-999 ?-999 ? OD2 OCS B 36 mVAL~B 108 18.79 49.60 44.20 17.97 49.62 43.64 19.18 49.56 46.62 20.06 49.76 47.47 19.04 50.47 45.38 17.92 51.56 45.52 3 0 14.95-999 ?-999 ?-999 ? OD2 OCS B 36 mGLU~B 109 18.33 48.54 46.72 17.69 48.46 45.95 19.68 46.82 47.93 20.26 46.64 49.02 18.37 47.61 47.85 17.18 46.64 47.78 2 0 18.49-999 ?-999 ?-999 ? OD2 OCS B 36 mASP~B 110 20.13 46.32 46.77 19.55 46.54 45.99 22.64 46.34 46.79 23.58 45.93 47.48 21.36 45.53 46.69 21.42 44.75 45.36 2 0 18.28-999 ?-999 ?-999 ? OD2 OCS B 36 mALA~B 111 22.70 47.46 46.06 21.82 47.74 45.67 24.16 49.34 46.83 25.28 49.72 47.04 23.94 48.21 45.86 24.02 48.77 44.43 2 0 16.22-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU^B 112 23.10 49.96 47.34 22.21 49.63 47.02 23.37 50.56 49.78 22.43 49.95 50.24 23.30 51.05 48.31 22.16 52.09 48.14 3 0 17.24-999 ?-999 ?-999 ? OD2 OCS B 36 mGLU^B 113 24.49 50.80 50.48 25.22 51.22 49.95 23.35 50.94 52.66 22.84 52.00 52.34 24.58 50.47 51.93 25.73 51.24 52.61 2 0 20.99-999 ?-999 ?-999 ? OD2 OCS B 36 mGLU^B 114 22.90 50.20 53.67 23.29 49.28 53.76 22.39 52.12 55.12 23.53 52.21 55.59 21.88 50.77 54.56 21.55 49.81 55.73 2 0 23.29-999 ?-999 ?-999 ? OD2 OCS B 36 mGLY^B 115 21.53 53.14 55.10 20.63 52.91 54.74 22.63 55.33 54.55 23.00 56.48 54.83 21.89 54.48 55.58-999.99-999.99-999.99 1 0 23.72-999 ?-999 ?-999 ? OD2 OCS B 36 mGLY^B 116 22.89 54.77 53.37 22.53 53.84 53.26 22.72 56.54 51.65 21.54 56.68 51.99 23.63 55.51 52.32-999.99-999.99-999.99 1 0 20.47-999 ?-999 ?-999 ? OD2 OCS B 36 mGLU^B 117 23.27 57.26 50.68 24.21 56.99 50.46 22.21 57.93 48.59 23.06 57.37 47.89 22.57 58.34 50.02 23.51 59.54 49.95 2 0 18.20-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU^B 118 20.98 58.24 48.16 20.39 58.69 48.83 20.57 59.30 46.07 19.92 60.27 46.50 20.56 57.96 46.81 19.14 57.37 46.78 3 0 15.04-999 ?-999 ?-999 ? OD2 OCS B 36 mMET^B 119 21.32 59.36 44.98 21.81 58.50 44.78 21.01 60.31 42.69 21.07 59.18 42.17 21.43 60.55 44.15 22.89 61.07 44.16 2 0 12.94-999 ?-999 ?-999 ? OD2 OCS B 36 mGLY^B 120 20.60 61.38 42.03 20.50 62.19 42.61 21.18 62.39 39.89 21.31 63.52 40.40 20.32 61.34 40.58-999.99-999.99-999.99 1 0 9.99-999 ?-999 ?-999 ? OD1 OCS B 36 mLEU^B 121 21.77 62.05 38.74 21.69 61.09 38.48 21.85 62.92 36.58 21.95 61.90 35.96 22.48 63.03 37.95 23.96 62.62 37.85 3 0 8.04-999 ?-999 ?-999 ? OD1 OCS B 36 mCYH^B 122 21.20 63.97 36.11 21.22 64.79 36.69 20.57 65.20 34.06 21.10 66.21 34.58 20.51 63.87 34.81 19.06 63.42 34.98 2 0 6.76-999 ?-999 ?-999 ? OD1 OCS B 36 mTYR^B 123 20.11 65.15 32.82 19.86 64.23 32.50 18.50 66.46 31.62 17.75 65.47 31.55 19.97 66.30 31.98 20.84 66.16 30.72 3 0 5.57-999 ?-999 ?-999 ? O2 SO4 A 701 mMET.B 124 18.12 67.70 31.37 18.82 68.37 31.62 15.68 67.58 31.68 14.56 67.27 31.16 16.82 68.05 30.80 16.68 67.51 29.36 2 0 -5.04-999 ?-999 ?-999 ? O2 SO4 A 701s mASP~B 125 15.98 67.45 32.99 16.95 67.57 33.18 14.37 65.74 33.80 13.21 65.51 34.09 14.98 67.16 34.03 13.87 68.23 34.01 2 0 8.18-999 ?-999 ?-999 ? O1 SO4 A 701 mMET~B 126 15.17 64.81 33.33 16.12 65.10 33.25 13.95 62.77 34.11 12.89 62.16 33.87 14.67 63.46 32.97 15.82 62.56 32.47 2 0 7.02-999 ?-999 ?-999 ? O1 SO4 A 701 mPHE~B 127 14.51 62.80 35.33 15.32 63.38 35.42 12.57 62.54 36.80 11.64 61.74 36.97 13.95 62.02 36.43 14.86 62.00 37.65 3 0 10.72-999 ?-999 ?-999 ? OD1 OCS B 36 mALA~B 128 12.44 63.86 36.96 13.28 64.38 36.80 10.11 64.14 36.23 8.97 63.77 36.51 11.15 64.47 37.32 11.30 65.98 37.42 2 0 12.19-999 ?-999 ?-999 ? O1 SO4 A 701 mARG~B 129 10.54 64.28 34.99 11.50 64.53 34.93 9.15 62.61 33.74 8.03 62.36 33.30 9.64 64.06 33.84 10.30 64.52 32.56 2 0 10.13-999 ?-999 ?-999 ? O1 SO4 A 701 mALA~B 130 9.98 61.67 34.17 10.87 62.01 34.49 8.75 59.86 35.35 8.34 58.69 35.43 9.62 60.26 34.16 10.90 59.39 34.11 2 0 11.32-999 ?-999 ?-999 ? O1 SO4 A 701 mGLY~B 131 8.53 60.78 36.31 8.95 61.67 36.11 8.59 59.94 38.66 8.06 59.55 39.73 7.74 60.51 37.52-999.99-999.99-999.99 1 0 14.80-999 ?-999 ?-999 ? O1 SO4 A 701 mTRP~B 132 9.91 59.94 38.47 10.23 60.42 37.65 10.96 59.98 40.81 11.34 59.35 41.83 10.79 59.24 39.46 12.15 58.88 38.85 3 0 13.81-999 ?-999 ?-999 ? OD2 OCS B 36 mTYR~B 133 10.61 61.27 40.88 10.37 61.69 40.00 9.51 61.38 43.11 9.62 61.36 44.36 10.62 61.94 42.21 10.48 63.49 42.10 3 0 16.33-999 ?-999 ?-999 ? OD2 OCS B 36 mGLU~B 134 8.44 60.91 42.49 8.44 61.06 41.50 7.64 58.77 43.47 7.21 58.23 44.50 7.36 60.24 43.21 6.01 60.42 42.47 2 0 18.88-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU~B 135 8.34 58.12 42.55 8.69 58.70 41.82 9.77 56.31 43.49 9.81 55.20 44.04 8.57 56.69 42.64 8.72 56.09 41.25 3 0 17.17-999 ?-999 ?-999 ? OD2 OCS B 36 mLEU~B 136 10.74 57.22 43.61 10.56 58.08 43.12 12.12 58.06 45.42 11.57 59.14 45.28 11.94 56.97 44.39 13.20 56.89 43.50 3 0 16.02-999 ?-999 ?-999 ? OD2 OCS B 36 mASP.B 137 12.91 57.74 46.46 13.26 56.81 46.45 14.65 59.18 47.29 15.59 58.71 47.94 13.22 58.68 47.51 13.10 57.93 48.85 2 0 18.03-999 ?-999 ?-999 ? OD2 OCS B 36 mPHE.B 138 14.85 60.10 46.35 14.05 60.33 45.80 16.56 61.58 47.35 15.73 62.37 47.83 16.19 60.68 46.19 16.25 61.56 44.94 3 0 16.00-999 ?-999 ?-999 ? OD2 OCS B 36 mASP.B 139 17.81 61.50 47.75 18.32 60.73 47.36 18.84 63.76 48.02 18.73 64.83 48.61 18.37 62.48 48.67 19.50 61.81 49.45 2 0 18.20-999 ?-999 ?-999 ? OD2 OCS B 36 mCYH^B 140 19.40 63.66 46.81 19.43 62.72 46.45 19.81 64.53 44.62 20.09 63.40 44.20 19.91 64.82 46.10 21.39 65.06 46.46 2 0 16.32-999 ?-999 ?-999 ? OD1 OCS B 36 mVAL^B 141 19.40 65.51 43.80 19.08 66.35 44.24 20.18 66.50 41.80 19.95 67.64 42.24 19.44 65.30 42.37 18.01 65.24 41.77 3 0 13.38-999 ?-999 ?-999 ? OD1 OCS B 36 mILE^B 142 21.05 66.25 40.82 21.19 65.29 40.61 21.26 67.24 38.69 21.42 66.21 38.06 21.73 67.34 40.14 23.27 67.22 40.28 3 0 12.53-999 ?-999 ?-999 ? OD1 OCS B 36 mASN^B 143 20.63 68.31 38.23 20.61 69.08 38.88 20.66 69.44 36.05 20.74 70.57 36.53 20.03 68.34 36.89 18.51 68.54 37.00 2 0 10.69-999 ?-999 ?-999 ? O2 SO4 A 701 mALA^B 144 21.04 69.16 34.81 20.87 68.22 34.52 20.88 70.32 32.70 20.40 69.33 32.18 21.65 70.19 33.99 23.12 69.83 33.64 2 0 9.16-999 ?-999 ?-999 ? O2 SO4 A 701 mASP^B 145 20.80 71.54 32.17 21.13 72.28 32.76 21.37 72.10 29.88 22.31 72.77 30.27 20.26 71.72 30.81 19.17 72.78 30.78 2 0 7.52-999 ?-999 ?-999 ? O2 SO4 A 701 mILE^B 146 21.24 71.65 28.64 20.39 71.14 28.49 21.63 72.67 26.45 20.53 72.32 25.95 22.24 71.88 27.59 22.71 70.52 26.95 3 0 7.27-999 ?-999 ?-999 ? O2 SO4 A 701 mASP^B 147 22.31 73.72 26.01 23.02 74.06 26.62 23.20 74.86 24.02 24.20 75.16 24.67 21.99 74.28 24.70 20.87 75.31 24.76 2 0 8.98-999 ?-999 ?-999 ? O3 SO4 A 701 mGLY^B 148 23.12 75.03 22.71 22.25 74.84 22.27 24.08 75.90 20.64 22.90 76.11 20.22 24.34 75.49 22.05-999.99-999.99-999.99 1 0 11.83-999 ?-999 ?-999 ? O3 SO4 A 701 mTYR^B 149 25.18 76.01 19.91 26.03 75.82 20.40 26.17 75.69 17.72 27.17 75.18 18.26 25.09 76.38 18.52 25.18 77.90 18.35 3 0 14.26-999 ?-999 ?-999 ? O3 SO4 A 701 mVAL^B 150 25.92 75.64 16.41 25.02 76.01 16.16 27.32 76.31 14.63 26.49 77.15 14.26 26.86 75.11 15.46 26.19 74.12 14.49 3 0 16.21-999 ?-999 ?-999 ? O4 SO4 A 701 mLEU^B 151 28.62 76.39 14.38 29.17 75.67 14.80 30.02 76.80 12.43 30.55 75.67 12.60 29.20 77.44 13.55 30.13 78.35 14.35 3 0 18.18-999 ?-999 ?-999 ? OD1 OCS A 36 mARG.B 152 30.13 77.51 11.32 29.65 78.39 11.36 31.93 78.08 9.76 31.69 79.29 9.90 30.88 77.06 10.14 29.96 76.89 8.94 2 0 20.03-999 ?-999 ?-999 ? OD1 OCS A 36 mGLY.B 153 33.07 77.60 9.27 33.07 76.60 9.23 34.08 78.73 7.34 33.05 78.36 6.74 34.20 78.42 8.82-999.99-999.99-999.99 1 0 20.91-999 ?-999 ?-999 ? OD1 OCS A 36 mGLY.C -1 18.07 63.15 2.74 18.17 62.28 3.24 16.94 65.42 2.62 16.26 65.11 3.61 17.92 64.43 2.01-999.99-999.99-999.99 1 0 20.97-999 ?-999 ?-999 ? OD2 OCS C 36 mHIS.C 0 16.85 66.60 2.01 17.40 66.64 1.18 14.58 67.36 2.62 14.00 66.87 1.64 16.05 67.72 2.52 16.16 68.94 1.60 3 0 22.06-999 ?-999 ?-999 ? OD1 OCS C 36 mMET.C 1 13.98 67.62 3.78 14.58 67.98 4.50 11.74 68.69 3.96 12.02 69.60 4.75 12.54 67.39 3.96 12.28 66.58 5.23 2 0 19.93-999 ?-999 ?-999 ? OD1 OCS C 36 mGLU.C 2 10.72 68.74 3.09 10.61 67.90 2.56 8.48 69.69 3.60 7.80 68.73 3.27 9.85 69.90 2.94 9.66 70.21 1.45 2 0 22.11-999 ?-999 ?-999 ? OD1 OCS C 36 mLYS.C 3 8.07 70.59 4.49 8.73 71.33 4.66 5.62 70.59 4.14 5.51 71.59 3.41 6.75 70.46 5.15 6.53 71.50 6.26 2 0 20.86-999 ?-999 ?-999 ? O4 SO4 C 703 mLEU.C 4 4.77 69.56 4.11 5.01 68.84 4.76 2.37 70.13 3.87 1.73 71.03 3.31 3.61 69.50 3.22 3.28 68.03 2.88 3 0 19.39-999 ?-999 ?-999 ? O4 SO4 C 703 mLYS.C 5 2.02 69.64 5.05 2.67 69.00 5.46 0.78 69.73 7.14 1.60 68.92 7.60 0.78 70.05 5.67 -0.41 69.36 4.99 2 0 16.18-999 ?-999 ?-999 ? O3 SO4 C 703 mGLU.C 6 -0.12 70.38 7.86 -0.66 71.04 7.34 -1.53 69.28 9.56 -2.44 69.21 8.73 -0.27 70.11 9.29 -0.34 71.41 10.08 2 0 13.15-999 ?-999 ?-999 ? O3 SO4 C 703 mPHE.C 7 -1.60 68.66 10.72 -0.80 68.75 11.30 -2.98 68.09 12.59 -2.06 68.50 13.31 -2.80 67.90 11.08 -2.70 66.40 10.69 3 0 9.46-999 ?-999 ?-999 ? O3 SO4 C 703 mARG~C 8 -4.20 67.79 13.03 -4.82 67.47 12.32 -5.44 66.69 14.80 -6.38 66.36 14.07 -4.60 67.92 14.43 -5.43 69.20 14.60 2 0 6.35-999 ?-999 ?-999 ? O3 SO4 C 703 mGLY~C 9 -5.11 66.05 15.92 -4.29 66.42 16.35 -5.54 63.57 15.90 -4.90 63.45 14.85 -5.88 64.93 16.47-999.99-999.99-999.99 1 0 -3.54-999 ?-999 ?-999 ? O3 SO4 C 703s mILE~C 10 -6.04 62.55 16.58 -6.63 62.82 17.34 -6.37 60.74 14.92 -5.72 60.07 14.11 -5.74 61.16 16.24 -6.26 60.19 17.32 3 0 -3.73-999 ?-999 ?-999 ? O2 SO4 C 703s mLYS~C 11 -7.60 61.17 14.66 -8.06 61.70 15.37 -7.32 61.31 12.14 -7.04 60.56 11.20 -8.17 60.81 13.33 -9.63 61.29 13.22 2 0 -3.41-999 ?-999 ?-999 ? O4 SO4 C 703s mGLU~C 12 -6.92 62.58 12.18 -7.23 63.09 12.97 -4.67 62.52 11.08 -4.10 62.42 10.03 -6.07 63.13 11.11 -5.98 64.65 11.22 2 0 5.87-999 ?-999 ?-999 ? O4 SO4 C 703 mHIS~C 13 -4.11 62.16 12.23 -4.68 62.37 13.03 -2.86 60.18 11.55 -2.05 59.88 10.63 -2.79 61.50 12.30 -2.41 61.31 13.79 3 0 7.51-999 ?-999 ?-999 ? O4 SO4 C 703 mLEU~C 14 -3.91 59.40 11.82 -4.53 59.73 12.54 -4.35 58.41 9.60 -3.88 57.67 8.71 -4.06 58.15 11.07 -5.20 57.35 11.71 3 0 8.42-999 ?-999 ?-999 ? O4 SO4 C 703 mGLY~C 15 -5.17 59.44 9.34 -5.49 59.93 10.15 -4.39 60.18 7.08 -4.30 59.73 5.91 -5.57 59.82 7.97-999.99-999.99-999.99 1 0 9.28-999 ?-999 ?-999 ? O4 SO4 C 703 mVAL~C 16 -3.48 61.03 7.57 -3.66 61.37 8.49 -1.39 60.16 6.47 -0.71 60.11 5.45 -2.30 61.38 6.74 -1.49 62.58 7.31 3 0 11.65-999 ?-999 ?-999 ? O4 SO4 C 703 mPHE~C 17 -1.36 59.19 7.38 -1.88 59.38 8.21 -1.32 57.11 6.05 -0.67 56.67 5.09 -0.60 57.96 7.12 -0.43 57.14 8.40 3 0 13.23-999 ?-999 ?-999 ? O4 SO4 C 703 mARG~C 18 -2.64 56.96 6.16 -3.02 57.37 6.99 -3.14 56.80 3.75 -2.98 56.03 2.79 -3.42 56.23 5.12 -4.91 56.31 5.35 2 0 13.90-999 ?-999 ?-999 ? O4 SO4 C 703 mGLU~C 19 -3.14 58.13 3.66 -3.36 58.58 4.52 -1.43 58.53 1.90 -1.24 58.17 0.73 -2.83 58.85 2.40 -2.95 60.37 2.61 2 0 15.52-999 ?-999 ?-999 ? O4 SO4 C 703 mALA~C 20 -0.47 58.64 2.82 -0.78 58.90 3.73 1.14 56.99 1.88 1.92 56.81 0.91 0.94 58.39 2.47 1.85 58.65 3.70 2 0 17.45-999 ?-999 ?-999 ? O4 SO4 C 703 mVAL~C 21 0.48 55.98 2.44 -0.13 56.26 3.18 -0.44 54.06 1.05 -0.60 52.84 0.89 0.66 54.59 1.99 0.84 53.61 3.15 3 0 17.30-999 ?-999 ?-999 ? O OCS C 36 mLYS.C 22 -1.18 54.95 0.42 -0.85 55.89 0.50 -2.13 53.51 -1.43 -3.01 52.69 -1.73 -2.39 54.54 -0.34 -3.08 55.76 -0.93 2 0 19.48-999 ?-999 ?-999 ? O4 SO4 C 703 mASP.C 23 -0.94 53.56 -2.02 -0.29 54.20 -1.62 0.15 51.47 -2.75 0.51 50.66 -3.59 -0.64 52.70 -3.17 0.09 53.49 -4.25 2 0 22.29-999 ?-999 ?-999 ? O OCS C 36 mALA.C 24 0.40 51.33 -1.45 -0.05 52.00 -0.86 0.51 48.94 -0.81 -0.68 48.95 -0.52 1.26 50.25 -0.96 1.93 50.63 0.37 2 0 19.61-999 ?-999 ?-999 ? O OCS C 36 mGLU.C 25 1.19 47.81 -0.96 2.13 47.92 -1.28 1.04 45.90 0.64 0.27 45.33 1.43 0.54 46.52 -0.67 0.76 45.52 -1.80 2 0 19.99-999 ?-999 ?-999 ? O OCS C 36 mARG^C 26 2.35 45.99 0.86 2.84 46.53 0.18 3.79 46.40 2.73 4.62 47.08 2.08 2.97 45.35 2.03 3.87 44.20 1.58 2 0 17.26-999 ?-999 ?-999 ? O OCS C 36 mILE^C 27 3.53 46.56 4.03 2.84 45.93 4.39 4.97 46.93 5.98 4.45 46.03 6.64 4.21 47.59 4.84 3.19 48.61 5.45 3 0 13.79-999 ?-999 ?-999 ? O OCS C 36 mGLY^C 28 6.20 47.39 6.22 6.54 48.05 5.55 7.14 48.14 8.33 7.46 49.24 7.89 6.95 46.95 7.38-999.99-999.99-999.99 1 0 11.53-999 ?-999 ?-999 ? O OCS C 36 mPHE^C 29 6.95 47.90 9.62 6.64 46.97 9.82 8.34 48.39 11.49 8.25 47.28 12.07 7.17 48.91 10.65 5.93 49.01 11.56 3 0 7.87-999 ?-999 ?-999 ? O OCS C 36 mALA^C 30 9.41 49.18 11.57 9.34 50.02 11.04 10.69 49.73 13.59 10.70 50.96 13.43 10.59 48.80 12.38 11.88 48.87 11.52 2 0 6.78-999 ?-999 ?-999 ? OD2 OCS C 36 mGLY^C 31 10.78 49.18 14.79 10.69 48.18 14.83 11.44 49.29 17.13 11.51 48.02 17.14 10.99 50.06 15.93-999.99-999.99-999.99 1 0 3.32-999 ?-999 ?-999 ? OD2 OCS C 36 mVAL.C 32 11.69 50.04 18.18 11.49 51.01 18.04 11.05 48.75 20.15 9.99 49.37 20.42 12.22 49.46 19.41 12.77 50.57 20.29 3 0 3.87-999 ?-999 ?-999 ? OD2 OCS C 36 mPRO.C 33 11.22 47.45 20.46 12.07 47.03 20.15 9.77 47.46 22.50 10.63 48.00 23.23 10.18 46.75 21.20 10.86 45.41 21.52 3 0 5.13-999 ?-999 ?-999 ? N OCS C 36 mGLY.C 34 8.46 47.44 22.77 7.90 47.03 22.05 7.43 49.39 23.82 6.23 49.66 23.84 7.92 47.97 24.03-999.99-999.99-999.99 1 0 4.56-999 ?-999 ?-999 ? N OCS C 36 mVAL.C 35 8.35 50.31 23.59 9.30 49.99 23.55 7.39 52.01 22.03 6.47 52.81 21.89 7.92 51.70 23.43 8.98 52.72 23.93 3 0 2.47-999 ?-999 ?-999 ? N OCS C 36 mCYHC 36 7.96 51.37 20.99 8.69 50.73 21.22 6.46 50.63 19.07 5.73 50.95 18.12 7.48 51.62 19.62 8.64 51.63 18.65 2 0 0.00-999 ?-999 ?-999 ? CA OCS C 36 mTHR.C 37 6.43 49.41 19.60 7.09 49.27 20.34 4.03 48.89 19.06 3.32 48.64 18.09 5.48 48.38 19.12 5.56 47.09 19.99 2 0 2.45-999 ?-999 ?-999 ? C OCS C 36 mPRO.C 38 3.57 49.58 20.11 4.21 49.74 20.86 1.89 50.99 18.94 0.80 50.94 18.39 2.18 50.06 20.09 2.04 50.77 21.45 3 0 4.16-999 ?-999 ?-999 ? O OCS C 36 mPHE.C 39 2.90 51.79 18.53 3.73 51.72 19.08 2.66 51.93 16.10 1.84 52.24 15.25 2.76 52.69 17.39 3.89 53.71 17.36 3 0 3.52-999 ?-999 ?-999 ? O OCS C 36 mALA.C 40 3.50 50.91 15.95 4.20 50.85 16.66 1.92 49.39 14.74 1.31 49.28 13.64 3.35 49.97 14.81 4.37 48.86 14.92 2 0 4.19-999 ?-999 ?-999 ? O OCS C 36 mGLN.C 41 1.37 49.02 15.90 1.90 49.25 16.71 -1.04 49.30 15.59 -2.00 48.96 14.90 0.07 48.33 15.91 -0.16 47.70 17.30 2 0 6.61-999 ?-999 ?-999 ? O OCS C 36 mLEU.C 42 -0.91 50.53 16.08 -0.07 50.69 16.60 -2.04 51.89 14.37 -3.12 51.97 13.79 -1.97 51.52 15.85 -1.69 52.77 16.69 3 0 8.04-999 ?-999 ?-999 ? O OCS C 36 mPHE.C 43 -0.88 52.13 13.76 -0.05 52.02 14.30 -1.18 51.37 11.45 -1.77 51.53 10.39 -0.90 52.55 12.38 0.38 53.33 12.05 3 0 8.92-999 ?-999 ?-999 ? O OCS C 36 mALA.C 44 -0.77 50.18 11.85 -0.20 50.18 12.67 -2.67 48.81 11.09 -3.29 48.43 10.07 -1.17 48.98 11.07 -0.48 47.70 11.62 2 0 10.06-999 ?-999 ?-999 ? O OCS C 36 mTYR.C 45 -3.29 49.05 12.23 -2.68 49.29 12.99 -5.45 49.95 11.34 -6.44 49.62 10.67 -4.77 48.96 12.33 -5.24 49.23 13.76 3 0 12.16-999 ?-999 ?-999 ? O OCS C 36 mALA.C 46 -4.91 51.17 11.25 -4.15 51.30 11.89 -5.32 51.77 8.85 -6.11 52.25 8.03 -5.38 52.20 10.30 -4.57 53.49 10.46 2 0 12.48-999 ?-999 ?-999 ? O4 SO4 C 703 mVAL.C 47 -4.37 50.89 8.54 -3.78 50.65 9.31 -4.35 48.81 7.20 -3.61 48.11 6.53 -4.23 50.34 7.18 -2.94 50.85 6.47 3 0 14.80-999 ?-999 ?-999 ? O OCS C 36 mARG.C 48 -5.31 48.30 7.97 -5.93 48.98 8.37 -5.79 46.12 6.92 -5.69 44.90 6.87 -5.43 46.86 8.20 -6.42 46.54 9.35 2 0 15.48-999 ?-999 ?-999 ? O OCS C 36 mASP.C 49 -6.11 46.85 5.85 -6.17 47.84 6.03 -5.06 45.78 3.89 -5.09 44.96 2.97 -6.36 46.24 4.55 -7.10 47.21 3.61 2 0 18.77-999 ?-999 ?-999 ? O OCS C 36 mLYS.C 50 -3.92 46.32 4.33 -4.03 46.96 5.09 -2.07 44.74 4.43 -2.61 44.27 5.43 -2.62 45.98 3.73 -1.58 47.10 3.91 2 0 17.36-999 ?-999 ?-999 ? O OCS C 36 mASP^C 51 -0.96 44.25 3.91 -0.67 44.68 3.06 0.93 43.76 5.36 1.92 44.20 4.82 -0.25 43.16 4.58 0.17 42.04 3.61 2 0 16.73-999 ?-999 ?-999 ? O OCS C 36 mASN^C 52 0.77 43.79 6.68 -0.01 43.25 6.99 2.55 43.63 8.36 2.08 42.58 8.80 1.67 44.56 7.55 0.83 45.45 8.49 2 0 13.00-999 ?-999 ?-999 ? O OCS C 36 mILE^C 53 3.82 44.01 8.56 4.11 44.80 8.03 5.40 44.28 10.47 5.52 45.46 10.17 4.70 43.29 9.50 5.78 42.42 8.76 3 0 11.58-999 ?-999 ?-999 ? O OCS C 36 mPHE^C 54 5.87 43.74 11.59 5.63 42.77 11.68 8.03 43.82 12.70 8.14 42.63 12.96 6.66 44.48 12.60 5.98 44.43 13.99 3 0 8.56-999 ?-999 ?-999 ? O OCS C 36 mILE^C 55 9.05 44.64 12.52 8.77 45.57 12.30 10.96 44.86 13.94 11.01 46.09 14.09 10.44 44.28 12.62 11.17 44.93 11.44 3 0 9.67-999 ?-999 ?-999 ? CB OCS C 36 mPRO^C 56 11.36 44.01 14.89 11.24 43.03 14.68 13.36 45.08 15.89 14.22 44.37 15.31 11.93 44.55 16.13 11.95 43.32 17.06 3 0 8.21-999 ?-999 ?-999 ? CB OCS C 36 mASN.C 57 13.61 46.32 16.33 12.84 46.74 16.81 15.24 46.92 14.65 14.46 47.39 13.83 14.89 46.98 16.15 15.96 46.36 17.09 2 0 7.25-999 ?-999 ?-999 ? OD2 OCS C 36 mTHR.C 58 16.39 46.37 14.27 17.01 46.10 15.00 16.78 44.69 12.49 17.44 44.31 11.53 16.67 46.19 12.83 17.97 46.98 12.37 2 0 10.12-999 ?-999 ?-999 ? OD2 OCS C 36 mASP~C 59 16.15 43.84 13.30 15.62 44.26 14.04 15.18 41.87 12.19 14.14 41.40 12.63 16.28 42.41 13.09 16.35 41.64 14.38 2 0 12.62-999 ?-999 ?-999 ? OD2 OCS C 36 mPHE~C 60 15.46 41.94 10.89 16.39 42.26 10.72 14.10 40.10 9.90 12.95 39.76 9.63 14.51 41.57 9.83 15.13 41.97 8.47 3 0 14.25-999 ?-999 ?-999 ? OD2 OCS C 36 mSER~C 61 15.03 39.22 10.29 15.94 39.61 10.48 13.67 37.53 11.52 13.06 36.44 11.56 14.71 37.81 10.43 15.99 36.99 10.68 2 0 17.13-999 ?-999 ?-999 ? OD2 OCS C 36 mLYS~C 62 13.46 38.49 12.43 14.00 39.32 12.32 11.14 38.97 13.20 10.27 38.98 14.06 12.50 38.28 13.50 13.07 38.74 14.84 2 0 14.83-999 ?-999 ?-999 ? CB OCS C 36 mALA.C 63 10.96 39.47 11.98 11.72 39.32 11.35 8.50 39.24 11.69 8.52 38.08 11.24 9.74 40.15 11.60 9.87 40.72 10.19 2 0 13.23-999 ?-999 ?-999 ? O OCS C 36 mARG^C 64 7.41 39.76 12.26 7.49 40.71 12.56 5.03 39.73 11.84 5.04 40.97 11.87 6.19 38.97 12.42 5.88 38.71 13.90 2 0 13.28-999 ?-999 ?-999 ? O OCS C 36 mLYS^C 65 4.07 38.97 11.30 4.30 38.00 11.26 2.10 40.32 11.88 2.07 39.90 13.07 2.79 39.51 10.81 1.86 38.39 10.37 2 0 13.89-999 ?-999 ?-999 ? O OCS C 36 mLEU^C 66 1.54 41.46 11.47 1.79 41.70 10.53 -0.76 41.89 11.88 -1.18 42.27 10.79 0.66 42.26 12.31 0.93 43.76 12.08 3 0 11.62-999 ?-999 ?-999 ? O OCS C 36 mGLU^C 67 -1.46 41.08 12.68 -1.02 40.86 13.55 -3.93 41.08 13.14 -3.76 41.25 14.33 -2.79 40.61 12.26 -2.85 39.08 12.16 2 0 14.62-999 ?-999 ?-999 ? O OCS C 36 mVAL^C 68 -5.10 41.25 12.55 -5.12 41.03 11.57 -6.97 40.57 13.96 -7.22 39.55 13.31 -6.24 41.74 13.31 -7.18 42.59 12.43 3 0 15.85-999 ?-999 ?-999 ? O OCS C 36 mTHR^C 69 -7.26 40.69 15.26 -6.93 41.53 15.69 -9.14 40.40 16.63 -9.30 41.61 16.44 -7.99 39.68 15.97 -7.13 38.97 17.03 2 0 17.89-999 ?-999 ?-999 ? O OCS C 36 mGLU.C 70 -9.96 39.69 17.40 -9.77 38.71 17.43 -10.51 41.33 19.22 -11.27 42.14 19.77 -11.04 40.35 18.14 -12.01 39.32 18.74 2 0 19.84-999 ?-999 ?-999 ? O OCS C 36 mTYR.C 71 -9.22 41.23 19.54 -8.74 40.50 19.07 -7.87 43.37 19.89 -7.52 44.33 20.60 -8.58 42.15 20.52 -7.57 41.38 21.40 3 0 16.97-999 ?-999 ?-999 ? O OCS C 36 mGLY^C 72 -7.74 43.33 18.57 -8.09 42.49 18.16 -5.97 43.80 17.02 -6.04 42.64 16.68 -7.13 44.41 17.79-999.99-999.99-999.99 1 0 14.43-999 ?-999 ?-999 ? O OCS C 36 mVAL^C 73 -4.90 44.55 16.78 -4.98 45.48 17.15 -2.81 43.28 16.98 -2.43 43.81 18.03 -3.73 44.04 16.05 -2.96 45.20 15.34 3 0 11.90-999 ?-999 ?-999 ? O OCS C 36 mGLU^C 74 -2.48 42.03 16.64 -2.89 41.69 15.79 -0.46 40.74 16.53 -0.59 40.78 15.31 -1.59 41.25 17.45 -2.32 40.07 18.11 2 0 12.17-999 ?-999 ?-999 ? O OCS C 36 mLEU^C 75 0.61 40.27 17.13 0.55 40.30 18.13 1.42 38.30 16.05 0.90 37.58 16.92 1.75 39.74 16.37 3.03 39.86 17.20 3 0 12.02-999 ?-999 ?-999 ? O OCS C 36 mGLY^C 76 1.64 37.89 14.82 1.99 38.60 14.21 2.69 35.81 14.06 3.68 35.99 14.76 1.38 36.51 14.40-999.99-999.99-999.99 1 0 15.54-999 ?-999 ?-999 ? O OCS C 36 mGLU^C 77 2.71 35.02 13.00 1.87 35.05 12.45 5.05 35.01 12.11 4.86 36.14 11.65 3.88 34.19 12.68 3.48 33.09 11.68 2 0 17.72-999 ?-999 ?-999 ? O OCS C 36 mILE^C 78 6.24 34.43 12.14 6.25 33.56 12.62 7.13 35.18 10.00 6.72 34.22 9.38 7.42 35.04 11.50 8.68 34.19 11.74 3 0 17.31-999 ?-999 ?-999 ? O OCS C 36 mSER.C 79 7.27 36.38 9.44 7.49 37.12 10.08 8.09 37.64 7.45 7.67 38.73 7.11 7.12 36.58 8.02 5.64 36.77 7.60 2 0 17.62-999 ?-999 ?-999 ? O OCS C 36 mPRO.C 80 9.40 37.34 7.38 9.70 36.48 7.79 10.44 38.30 5.18 11.58 38.29 4.70 10.28 38.31 6.71 11.64 38.10 7.39 3 0 17.62-999 ?-999 ?-999 ? O OCS C 36 mGLY.C 81 9.36 38.42 4.41 8.51 38.17 4.87 9.63 40.40 2.81 9.40 41.22 3.71 9.47 38.89 3.02-999.99-999.99-999.99 1 0 19.69-999 ?-999 ?-999 ? O OCS C 36 mASN.C 82 10.04 40.78 1.60 10.30 39.99 1.04 8.88 43.03 1.34 7.77 42.51 1.31 10.11 42.18 1.11 10.34 42.17 -0.42 2 0 19.63-999 ?-999 ?-999 ? O OCS C 36 mVAL^C 83 9.07 44.35 1.52 10.03 44.63 1.53 8.02 46.40 0.66 9.10 46.69 0.13 7.93 45.27 1.68 7.83 45.91 3.15 3 0 17.53-999 ?-999 ?-999 ? O OCS C 36 mASP^C 84 6.89 47.03 0.39 6.05 46.71 0.84 7.01 49.51 0.17 7.36 50.49 -0.48 6.98 48.16 -0.54 6.00 48.09 -1.74 2 0 18.91-999 ?-999 ?-999 ? O OCS C 36 mVAL^C 85 6.69 49.53 1.47 6.29 48.69 1.83 7.56 50.23 3.59 7.04 49.32 4.23 6.95 50.72 2.30 5.68 51.53 2.64 3 0 15.87-999 ?-999 ?-999 ? O OCS C 36 mLEU^C 86 8.73 50.77 3.89 9.11 51.36 3.17 9.18 51.73 6.03 9.64 52.83 5.67 9.38 50.51 5.17 10.89 50.24 4.99 3 0 13.00-999 ?-999 ?-999 ? OD2 OCS C 36 mVAL^C 87 8.55 51.55 7.19 8.29 50.60 7.39 9.19 52.52 9.31 9.03 51.60 10.13 8.27 52.65 8.08 6.75 52.66 8.55 3 0 10.15-999 ?-999 ?-999 ? OD2 OCS C 36 mLEU^C 88 10.13 53.45 9.44 10.20 54.06 8.65 10.28 54.31 11.73 9.78 55.42 11.49 10.98 53.53 10.66 12.34 54.18 10.35 3 0 7.28-999 ?-999 ?-999 ? OD2 OCS C 36 mLEU^C 89 10.24 53.76 12.94 10.64 52.84 12.98 10.73 55.19 14.88 11.90 54.78 14.92 9.66 54.45 14.09 8.91 53.43 14.97 3 0 4.34-999 ?-999 ?-999 ? OD2 OCS C 36 mGLY.C 90 10.33 56.32 15.46 9.34 56.45 15.43 12.21 56.68 17.13 13.33 57.17 17.29 11.25 57.27 16.09-999.99-999.99-999.99 1 0 4.48-999 ?-999 ?-999 ? OD1 OCS C 36 mGLY~C 91 11.80 55.62 17.81 10.92 55.24 17.53 13.97 54.57 18.34 14.98 54.56 19.04 12.64 55.08 18.89-999.99-999.99-999.99 1 0 3.13-999 ?-999 ?-999 ? OD2 OCS C 36 mLEU~C 92 13.99 54.17 17.07 13.12 54.22 16.59 16.38 54.74 16.47 17.56 54.38 16.39 15.26 53.69 16.48 15.06 53.18 15.06 3 0 4.75-999 ?-999 ?-999 ? OD2 OCS C 36 mSER~C 93 16.01 56.01 16.55 15.03 56.15 16.64 17.45 57.54 17.90 18.30 58.43 18.04 16.99 57.11 16.51 16.40 58.31 15.74 2 0 7.68-999 ?-999 ?-999 ? OD2 OCS C 36 mMET~C 94 16.92 56.92 18.93 16.32 56.14 18.72 18.55 56.80 20.78 18.88 55.67 20.43 17.22 57.41 20.27 16.02 57.18 21.19 2 0 8.19-999 ?-999 ?-999 ? OD3 OCS C 36 mPRO.C 95 19.36 57.59 21.52 18.98 58.50 21.72 20.74 55.73 22.63 21.53 54.87 22.19 20.69 57.13 21.97 21.16 58.24 22.94 3 0 7.96-999 ?-999 ?-999 ? OD3 OCS B 36 mGLY.C 96 19.95 55.49 23.66 19.24 56.17 23.82 19.57 53.03 23.81 20.23 51.97 23.67 20.17 54.26 24.45-999.99-999.99-999.99 1 0 6.34-999 ?-999 ?-999 ? OD3 OCS B 36 mILE.C 97 18.31 53.19 23.39 18.00 54.14 23.53 17.60 51.96 21.30 17.20 50.93 20.77 17.45 52.16 22.81 15.95 52.44 23.15 3 0 7.75-999 ?-999 ?-999 ? OD3 OCS C 36 mGLY.C 98 18.19 52.94 20.62 18.64 53.62 21.20 19.22 52.17 18.45 20.10 51.55 19.10 18.18 53.00 19.16-999.99-999.99-999.99 1 0 7.47-999 ?-999 ?-999 ? OD2 OCS C 36 mSER.C 99 19.14 52.17 17.12 18.47 52.82 16.77 21.05 52.08 15.58 20.80 53.24 15.21 19.97 51.29 16.28 19.11 50.59 15.23 2 0 9.39-999 ?-999 ?-999 ? OD2 OCS C 36 mASP~C 100 22.23 51.48 15.39 22.31 50.56 15.78 22.85 52.41 13.21 22.10 51.63 12.65 23.30 52.17 14.67 24.69 51.51 14.97 2 0 12.89-999 ?-999 ?-999 ? OD2 OCS C 36 mILE~C 101 23.22 53.55 12.65 23.88 54.08 13.18 23.07 53.00 10.24 22.32 52.80 9.28 22.69 53.98 11.36 23.09 55.46 11.04 3 0 13.60-999 ?-999 ?-999 ? OD2 OCS C 36 mGLU~C 102 24.21 52.34 10.36 24.77 52.57 11.17 23.66 50.12 9.43 23.32 49.56 8.40 24.57 51.35 9.35 26.06 50.97 9.38 2 0 16.24-999 ?-999 ?-999 ? OD2 OCS C 36 mASP~C 103 23.25 49.73 10.65 23.67 50.23 11.40 20.89 49.01 10.15 20.24 48.18 9.51 22.25 48.64 10.81 22.06 48.26 12.30 2 0 14.05-999 ?-999 ?-999 ? OD2 OCS C 36 mVAL~C 104 20.49 50.27 10.30 21.12 50.82 10.87 19.39 50.78 8.16 18.50 50.31 7.46 19.26 50.80 9.70 18.96 52.22 10.21 3 0 11.91-999 ?-999 ?-999 ? OD2 OCS C 36 mLYS~C 105 20.53 51.24 7.66 21.18 51.59 8.33 20.74 49.79 5.66 20.15 49.55 4.61 20.78 51.22 6.21 22.09 51.95 5.87 2 0 15.42-999 ?-999 ?-999 ? OD2 OCS C 36 mLYS~C 106 21.32 48.85 6.39 21.79 49.19 7.21 19.83 46.87 6.04 19.45 46.11 5.18 21.26 47.43 6.00 22.22 46.61 6.86 2 0 16.68-999 ?-999 ?-999 ? OD2 OCS C 36 mLEU~C 107 19.04 47.23 7.05 19.51 47.74 7.78 16.91 47.46 5.80 16.15 46.75 5.13 17.60 46.90 7.07 16.91 47.47 8.32 3 0 14.04-999 ?-999 ?-999 ? OD2 OCS C 36 mVAL~C 108 17.20 48.71 5.45 17.87 49.18 6.03 16.95 48.50 3.04 16.08 48.20 2.22 16.56 49.31 4.28 16.85 50.85 4.15 3 0 15.16-999 ?-999 ?-999 ? OD2 OCS C 36 mGLU~C 109 18.24 48.13 2.91 18.85 48.41 3.65 18.03 45.96 1.73 17.64 45.47 0.64 18.66 47.35 1.76 20.19 47.24 1.67 2 0 18.73-999 ?-999 ?-999 ? OD2 OCS C 36 mASP~C 110 17.90 45.33 2.90 18.20 45.86 3.69 15.85 43.88 2.79 15.33 42.98 2.12 17.36 43.96 2.98 17.72 43.31 4.32 2 0 18.50-999 ?-999 ?-999 ? OD2 OCS C 36 mALA~C 111 15.14 44.79 3.43 15.66 45.55 3.80 12.89 45.41 2.52 11.78 45.00 2.19 13.69 44.64 3.54 13.24 45.03 4.90 2 0 16.72-999 ?-999 ?-999 ? OD2 OCS C 36 mLEU^C 112 13.43 46.54 2.04 14.37 46.72 2.32 12.86 47.03 -0.29 13.98 47.04 -0.81 12.67 47.41 1.17 13.03 48.89 1.43 3 0 17.65-999 ?-999 ?-999 ? OD2 OCS C 36 mGLU^C 113 11.77 46.69 -0.96 10.93 46.72 -0.42 12.44 47.44 -3.22 12.36 48.63 -2.85 11.82 46.32 -2.39 10.40 46.08 -2.93 2 0 21.30-999 ?-999 ?-999 ? OD2 OCS C 36 mGLU^C 114 13.00 47.09 -4.39 13.06 46.10 -4.55 12.35 49.06 -5.72 11.24 48.63 -6.07 13.48 48.11 -5.32 14.09 47.46 -6.59 2 0 23.82-999 ?-999 ?-999 ? OD2 OCS C 36 mGLY^C 115 12.60 50.36 -5.64 13.54 50.60 -5.36 10.59 51.58 -4.80 9.64 52.35 -4.95 11.56 51.33 -5.95-999.99-999.99-999.99 1 0 23.90-999 ?-999 ?-999 ? OD2 OCS C 36 mGLY^C 116 10.83 50.94 -3.65 11.64 50.36 -3.67 10.13 52.43 -1.79 11.08 53.18 -2.07 9.94 51.08 -2.48-999.99-999.99-999.99 1 0 20.46-999 ?-999 ?-999 ? OD2 OCS C 36 mGLU^C 117 9.22 52.77 -0.88 8.49 52.10 -0.73 9.80 53.88 1.27 9.39 52.94 1.93 9.32 54.06 -0.18 7.97 54.77 -0.16 2 0 18.18-999 ?-999 ?-999 ? OD2 OCS C 36 mLEU^C 118 10.68 54.79 1.69 10.96 55.44 1.00 10.45 55.94 3.78 10.47 57.12 3.36 11.18 54.82 3.05 12.71 55.05 3.07 3 0 15.00-999 ?-999 ?-999 ? OD2 OCS C 36 mMET^C 119 9.80 55.57 4.87 9.85 54.59 5.08 9.53 56.55 7.12 10.10 55.58 7.61 9.07 56.54 5.68 7.55 56.25 5.64 2 0 12.92-999 ?-999 ?-999 ? OD2 OCS C 36 mGLY^C 120 9.19 57.64 7.81 8.78 58.36 7.26 8.17 58.22 9.94 7.47 59.13 9.46 9.42 57.74 9.25-999.99-999.99-999.99 1 0 9.90-999 ?-999 ?-999 ? OD1 OCS C 36 mLEU^C 121 7.89 57.63 11.08 8.51 56.88 11.32 7.38 58.31 13.25 7.95 57.40 13.85 6.77 58.03 11.90 5.80 56.86 11.99 3 0 7.95-999 ?-999 ?-999 ? OD1 OCS C 36 mCYH^C 122 7.31 59.56 13.71 6.84 60.22 13.12 7.11 60.88 15.80 6.08 61.41 15.30 7.90 59.86 15.02 9.37 60.32 14.85 2 0 6.73-999 ?-999 ?-999 ? OD1 OCS C 36 mTYR^C 123 7.56 61.11 17.03 8.31 60.50 17.29 8.14 63.12 18.32 9.33 62.74 18.38 7.03 62.15 17.92 6.37 61.54 19.17 3 0 8.21-999 ?-999 ?-999 ? OD1 OCS C 36 mMET.C 124 7.73 64.35 18.59 6.75 64.48 18.40 9.79 65.68 18.19 10.91 65.96 18.69 8.57 65.43 19.10 9.02 65.11 20.57 2 0 -10.43-999 ?-999 ?-999 ? O3 SO4 A 701s mASP~C 125 9.61 65.46 16.90 8.70 65.09 16.67 11.91 64.87 16.08 13.01 65.31 15.74 10.64 65.72 15.89 10.95 67.24 15.89 2 0 11.19-999 ?-999 ?-999 ? O4 SO4 A 701 mMET~C 126 11.76 63.63 16.55 10.80 63.35 16.62 13.89 62.61 15.78 15.12 62.71 15.99 12.91 62.77 16.94 12.41 61.38 17.36 2 0 -9.27-999 ?-999 ?-999 ? O4 SO4 A 701s mPHE~C 127 13.38 62.34 14.58 12.38 62.37 14.53 15.14 63.23 13.08 16.34 63.11 12.90 14.30 62.02 13.47 13.58 61.48 12.26 3 0 10.67-999 ?-999 ?-999 ? OD1 OCS C 36 mALA~C 128 14.49 64.39 12.93 13.50 64.35 13.09 16.24 65.91 13.64 17.40 66.22 13.35 15.21 65.61 12.56 14.23 66.78 12.44 2 0 12.18-999 ?-999 ?-999 ? O4 SO4 A 701 mARG~C 129 15.80 65.84 14.89 14.84 65.57 14.96 17.92 65.22 16.15 19.01 65.69 16.58 16.71 66.15 16.05 15.94 66.15 17.35 2 0 8.54-999 ?-999 ?-999 ? O4 SO4 A 701 mALA~C 130 17.75 63.95 15.73 16.81 63.75 15.47 19.84 63.12 14.52 20.84 62.40 14.47 18.85 62.95 15.67 18.26 61.52 15.63 2 0 9.09-999 ?-999 ?-999 ? O4 SO4 A 701 mGLY~C 131 19.52 64.01 13.57 18.69 64.52 13.77 19.95 63.27 11.22 20.58 63.26 10.15 20.34 64.21 12.36-999.99-999.99-999.99 1 0 12.38-999 ?-999 ?-999 ? O4 SO4 A 701 mTRP~C 132 18.88 62.50 11.43 18.37 62.73 12.27 17.99 61.92 9.14 18.11 61.17 8.13 18.50 61.42 10.51 17.57 60.41 11.17 3 0 13.75-999 ?-999 ?-999 ? OD2 OCS C 36 mTYR~C 133 17.54 63.18 9.05 17.48 63.67 9.92 18.41 63.88 6.80 18.30 63.80 5.56 17.18 63.73 7.71 16.46 65.09 7.79 3 0 16.28-999 ?-999 ?-999 ? OD2 OCS C 36 mGLU~C 134 19.58 64.06 7.41 19.53 64.10 8.41 21.45 62.78 6.42 22.19 62.61 5.46 20.83 64.16 6.67 21.80 65.12 7.39 2 0 18.05-999 ?-999 ?-999 ? O4 SO4 A 701 mLEU~C 135 21.17 61.83 7.30 20.52 62.12 7.99 21.00 59.50 6.37 21.62 58.57 5.82 21.76 60.48 7.26 21.94 59.88 8.68 3 0 17.11-999 ?-999 ?-999 ? OD2 OCS C 36 mLEU~C 136 19.69 59.72 6.21 19.34 60.53 6.67 18.08 59.59 4.40 17.90 60.78 4.56 18.86 58.80 5.41 17.83 58.06 6.30 3 0 16.04-999 ?-999 ?-999 ? OD2 OCS C 36 mASP.C 137 17.62 58.92 3.36 17.89 57.95 3.36 15.34 59.15 2.53 14.82 58.28 1.83 16.81 59.52 2.32 17.27 59.03 0.94 2 0 18.02-999 ?-999 ?-999 ? OD2 OCS C 36 mPHE.C 138 14.68 59.77 3.51 15.24 60.38 4.07 12.42 60.07 2.54 12.68 61.17 2.06 13.25 59.54 3.72 12.79 60.30 4.95 3 0 15.91-999 ?-999 ?-999 ? OD2 OCS C 36 mASP.C 139 11.41 59.31 2.11 11.37 58.39 2.49 9.37 60.65 1.83 8.88 61.62 1.27 10.46 59.84 1.14 9.85 58.70 0.31 2 0 18.21-999 ?-999 ?-999 ? OD2 OCS C 36 mCYH^C 140 9.00 60.24 3.05 9.50 59.46 3.41 8.17 60.69 5.25 8.51 59.58 5.67 7.93 60.92 3.76 6.55 60.40 3.34 2 0 16.22-999 ?-999 ?-999 ? OD1 OCS C 36 mVAL^C 141 7.98 61.75 6.03 7.82 62.61 5.54 6.74 62.27 8.04 6.31 63.35 7.57 8.02 61.63 7.49 9.29 62.30 8.14 3 0 13.31-999 ?-999 ?-999 ? OD1 OCS C 36 mILE^C 142 6.10 61.61 9.00 6.45 60.69 9.19 5.42 62.32 11.15 5.77 61.32 11.78 4.97 62.20 9.70 3.77 61.27 9.59 3 0 12.56-999 ?-999 ?-999 ? OD1 OCS C 36 mASN^C 143 5.37 63.54 11.68 5.00 64.24 11.07 4.69 64.36 13.85 3.99 65.25 13.37 5.84 63.80 13.03 6.97 64.83 12.97 2 0 11.49-999 ?-999 ?-999 ? OD1 OCS C 36 mALA^C 144 4.46 63.84 15.05 5.04 63.06 15.29 4.00 64.95 17.21 4.95 64.39 17.76 3.43 64.41 15.90 2.36 63.35 16.20 2 0 11.92-999 ?-999 ?-999 ? OD1 OCS C 36 mASP.C 145 3.42 66.04 17.72 2.76 66.48 17.11 2.58 66.27 20.00 1.40 66.33 19.63 3.74 66.54 19.05 4.02 68.04 19.00 2 0 12.74-999 ?-999 ?-999 ? O2 SO4 C 703 mILE.C 146 2.92 66.04 21.26 3.90 66.16 21.42 2.03 66.65 23.41 3.14 67.01 23.86 1.95 65.64 22.29 2.39 64.32 22.98 3 0 11.47-999 ?-999 ?-999 ? O2 SO4 C 703 mASP.C 147 0.88 67.12 23.88 0.09 66.87 23.33 -0.46 67.51 25.83 -1.38 67.07 25.18 0.81 67.93 25.11 0.71 69.43 24.83 2 0 12.57-999 ?-999 ?-999 ? O2 SO4 C 703 mGLY.C 148 -0.54 67.72 27.13 0.26 68.12 27.56 -1.88 67.91 29.20 -1.08 68.78 29.62 -1.78 67.36 27.80-999.99-999.99-999.99 1 0 12.46-999 ?-999 ?-999 ? O2 SO4 C 703 mTYR.C 149 -2.85 67.36 29.91 -3.30 66.61 29.44 -3.54 66.58 32.08 -4.03 65.58 31.53 -3.21 67.81 31.25 -4.43 68.75 31.16 3 0 14.84-999 ?-999 ?-999 ? O2 SO4 C 703 mVAL.C 150 -3.30 66.67 33.40 -2.77 67.47 33.65 -4.86 66.38 35.17 -4.67 67.55 35.57 -3.78 65.67 34.36 -2.64 65.29 35.34 3 0 16.97-999 ?-999 ?-999 ? O2 SO4 C 703 mLEU.C 151 -5.97 65.69 35.42 -5.99 64.79 35.00 -7.35 65.27 37.38 -7.17 64.06 37.22 -7.06 66.23 36.26 -8.36 66.41 35.43 3 0 18.34-999 ?-999 ?-999 ? O2 SO4 C 703 mARG.C 152 -7.81 65.82 38.50 -7.90 66.81 38.44 -9.62 65.26 40.07 -10.11 66.40 40.01 -8.16 65.04 39.69 -7.29 65.48 40.87 2 0 21.51-999 ?-999 ?-999 ? O2 SO4 C 703 mGLY.C 153 -10.28 64.18 40.48 -9.74 63.35 40.47 -11.83 64.03 42.38 -12.86 64.40 42.96 -11.68 64.24 40.89-999.99-999.99-999.99 1 0 22.88-999 ?-999 ?-999 ? O2 SO4 C 703 mGLY.D -1 47.26 108.22 19.23 48.09 107.77 19.58 44.76 108.23 19.23 44.80 107.39 20.14 46.03 108.88 18.72-999.99-999.99-999.99 1 0 21.12-999 ?-999 ?-999 ? OD2 OCS D 36 mHIS.D 0 43.62 108.60 18.64 43.74 109.23 17.86 42.26 106.59 19.21 42.68 105.87 18.29 42.32 108.11 19.11 41.14 108.64 18.27 3 0 22.19-999 ?-999 ?-999 ? OD1 OCS D 36 mMET.D 1 41.74 106.11 20.34 41.50 106.81 21.01 40.05 104.35 20.54 39.25 104.99 21.25 41.54 104.69 20.55 42.23 104.23 21.83 2 0 20.06-999 ?-999 ?-999 ? OD1 OCS D 36 mGLU^D 2 39.69 103.38 19.72 40.44 102.98 19.18 38.15 101.58 20.28 38.93 100.64 20.03 38.31 102.94 19.61 37.84 102.89 18.15 2 0 21.76-999 ?-999 ?-999 ? O4 SO4 E 705 mLYS^D 3 37.15 101.46 21.14 36.62 102.30 21.29 36.40 99.15 20.76 35.43 99.41 20.03 36.89 100.18 21.80 35.90 100.31 22.95 2 0 19.95-999 ?-999 ?-999 ? O4 SO4 E 705 mLEU^D 4 37.07 98.00 20.73 37.83 97.96 21.37 35.71 95.98 20.49 34.66 95.69 19.90 36.73 96.90 19.84 37.99 96.10 19.47 3 0 19.26-999 ?-999 ?-999 ? O4 SO4 D 704 mLYS^D 5 36.02 95.52 21.70 36.84 95.93 22.10 35.56 94.40 23.82 36.61 94.87 24.27 35.22 94.49 22.35 35.42 93.11 21.68 2 0 16.09-999 ?-999 ?-999 ? O4 SO4 D 704 mGLU^D 6 34.65 93.78 24.56 33.84 93.50 24.05 35.21 92.11 26.22 34.97 91.26 25.34 34.83 93.56 25.99 33.55 93.88 26.72 2 0 13.23-999 ?-999 ?-999 ? O3 SO4 D 704 mPHE^D 7 35.81 91.82 27.38 36.01 92.62 27.95 35.93 90.28 29.26 35.93 91.28 30.01 36.12 90.45 27.75 37.54 90.04 27.30 3 0 9.56-999 ?-999 ?-999 ? O3 SO4 D 704 mARG^D 8 35.78 89.03 29.67 35.79 88.35 28.94 36.49 87.47 31.44 36.47 86.46 30.74 35.63 88.68 31.08 34.15 88.40 31.38 2 0 6.35-999 ?-999 ?-999 ? O3 SO4 D 704 mGLY~D 9 37.24 87.59 32.53 37.25 88.52 32.91 39.37 86.37 32.53 39.68 86.97 31.48 37.98 86.48 33.10-999.99-999.99-999.99 1 0 -3.56-999 ?-999 ?-999 ? O3 SO4 D 704s mILE~D 10 40.19 85.57 33.20 39.75 85.13 33.99 41.76 84.64 31.48 42.61 85.00 30.66 41.60 85.34 32.83 42.35 84.54 33.95 3 0 -3.71-999 ?-999 ?-999 ? O2 SO4 D 704s mLYS~D 11 40.96 83.61 31.24 40.32 83.37 31.98 40.86 83.85 28.75 41.66 83.82 27.81 41.05 82.91 29.96 40.07 81.75 29.94 2 0 -3.48-999 ?-999 ?-999 ? O4 SO4 D 704s mGLU~D 12 39.83 84.68 28.79 39.26 84.58 29.60 40.60 86.79 27.68 40.92 87.29 26.59 39.56 85.66 27.75 38.18 86.26 27.96 2 0 5.78-999 ?-999 ?-999 ? O4 SO4 D 704 mHIS~D 13 41.08 87.23 28.83 40.63 86.82 29.63 43.41 87.71 28.13 43.94 88.42 27.26 42.18 88.21 28.90 42.52 88.49 30.36 3 0 7.51-999 ?-999 ?-999 ? O4 SO4 D 704 mLEU~D 14 43.84 86.47 28.41 43.35 86.01 29.15 44.57 85.71 26.19 45.40 85.96 25.30 44.93 85.88 27.68 45.29 84.52 28.28 3 0 8.51-999 ?-999 ?-999 ? O4 SO4 D 704 mGLY~D 15 43.33 85.29 25.93 42.78 85.14 26.75 42.88 86.31 23.68 43.32 86.24 22.52 42.85 85.09 24.56-999.99-999.99-999.99 1 0 9.34-999 ?-999 ?-999 ? O4 SO4 D 704 mVAL~D 16 42.39 87.45 24.18 41.98 87.37 25.09 43.92 89.10 23.11 44.21 89.68 22.05 42.48 88.68 23.39 41.65 89.85 23.95 3 0 11.63-999 ?-999 ?-999 ? O4 SO4 D 704 mPHE~D 17 44.85 88.78 24.00 44.51 88.36 24.84 46.77 88.13 22.59 47.43 88.58 21.64 46.26 89.05 23.71 47.14 88.93 24.95 3 0 13.28-999 ?-999 ?-999 ? O4 SO4 D 704 mARG~D 18 46.43 86.85 22.67 45.90 86.61 23.49 46.37 86.38 20.24 47.14 86.29 19.28 46.82 85.90 21.62 46.22 84.52 21.87 2 0 13.99-999 ?-999 ?-999 ? O4 SO4 D 704 mGLU~D 19 45.12 86.82 20.15 44.60 86.76 21.01 45.29 88.59 18.44 45.62 88.70 17.24 44.54 87.35 18.91 43.08 87.72 19.11 2 0 15.58-999 ?-999 ?-999 ? O4 SO4 D 704 mALA~D 20 45.58 89.50 19.38 45.23 89.28 20.29 47.72 90.41 18.47 48.14 91.04 17.49 46.33 90.73 19.07 46.44 91.63 20.32 2 0 17.48-999 ?-999 ?-999 ? O4 SO4 D 704 mVAL~D 21 48.42 89.41 19.02 47.94 88.88 19.72 49.93 87.93 17.65 51.01 87.38 17.48 49.81 89.16 18.58 50.83 89.05 19.77 3 0 17.26-999 ?-999 ?-999 ? O OCS D 36 mLYS.D 22 48.83 87.55 17.02 48.05 88.17 17.13 49.80 86.33 15.09 50.34 85.29 14.73 48.79 86.32 16.24 47.39 86.04 15.73 2 0 19.53-999 ?-999 ?-999 ? O4 SO4 D 704 mASP.D 23 50.06 87.51 14.52 49.57 88.29 14.92 52.40 88.03 13.81 53.27 88.21 12.94 50.98 87.61 13.39 50.43 88.58 12.33 2 0 22.22-999 ?-999 ?-999 ? O OCS D 36 mALA.D 24 52.63 88.19 15.11 51.82 88.06 15.68 54.95 87.36 15.59 54.56 86.20 15.46 53.96 88.52 15.66 53.82 88.97 17.09 2 0 19.46-999 ?-999 ?-999 ? O OCS D 36 mGLU.D 25 56.25 87.67 15.64 56.46 88.64 15.52 58.06 86.83 17.14 58.31 85.88 17.89 57.25 86.62 15.87 58.17 86.37 14.65 2 0 19.85-999 ?-999 ?-999 ? O OCS D 36 mARG^D 26 58.45 88.09 17.36 58.11 88.75 16.70 58.62 89.60 19.21 58.29 90.62 18.60 59.30 88.45 18.48 60.70 88.85 17.99 2 0 17.23-999 ?-999 ?-999 ? O OCS D 36 mILE^D 27 58.39 89.40 20.50 58.79 88.56 20.85 58.46 90.78 22.54 59.04 89.94 23.23 57.63 90.34 21.33 56.29 89.72 21.80 3 0 13.75-999 ?-999 ?-999 ? O OCS D 36 mGLY^D 28 58.52 92.08 22.77 58.07 92.64 22.08 58.15 93.14 24.94 57.23 93.87 24.56 59.19 92.62 23.95-999.99-999.99-999.99 1 0 11.44-999 ?-999 ?-999 ? O OCS D 36 mPHE^D 29 58.27 92.74 26.21 58.98 92.05 26.36 58.24 94.29 28.05 59.25 93.91 28.65 57.41 93.31 27.26 56.90 92.22 28.21 3 0 7.75-999 ?-999 ?-999 ? O OCS D 36 mALA^D 30 57.80 95.56 28.06 56.95 95.69 27.55 57.72 97.10 29.96 56.56 97.52 29.82 58.52 96.63 28.75 58.78 97.80 27.81 2 0 6.90-999 ?-999 ?-999 ? OD2 OCS D 36 mGLY^D 31 58.32 97.00 31.15 59.26 96.65 31.12 58.49 97.56 33.58 59.69 97.27 33.52 57.60 97.38 32.38-999.99-999.99-999.99 1 0 3.40-999 ?-999 ?-999 ? OD2 OCS D 36 mVAL.D 32 57.91 98.03 34.68 56.93 98.23 34.59 58.88 96.95 36.73 57.92 96.26 37.06 58.69 98.23 35.91 58.25 99.51 36.75 3 0 3.84-999 ?-999 ?-999 ? OD2 OCS D 36 mPRO.D 33 60.15 96.58 37.00 60.84 97.21 36.63 59.69 95.25 39.05 59.48 96.23 39.76 60.50 95.39 37.77 61.97 95.63 38.12 3 0 5.07-999 ?-999 ?-999 ? N OCS D 36 mGLY.D 34 59.24 94.04 39.33 59.40 93.36 38.60 57.07 93.80 40.44 56.37 92.82 40.67 58.57 93.73 40.58-999.99-999.99-999.99 1 0 4.56-999 ?-999 ?-999 ? N OCS D 36 mVAL.D 35 56.58 94.97 40.07 57.25 95.69 39.90 54.65 94.74 38.54 53.55 94.21 38.43 55.15 95.15 39.94 54.68 96.58 40.42 3 0 2.48-999 ?-999 ?-999 ? N OCS D 36 mCYHD 36 55.45 94.96 37.49 56.33 95.38 37.72 55.61 93.30 35.58 55.07 92.73 34.63 55.03 94.60 36.11 55.37 95.70 35.11 2 0 0.00-999 ?-999 ?-999 ? CA OCS D 36 mTHR.D 37 56.72 92.86 36.16 57.05 93.45 36.90 56.38 90.47 35.61 56.31 89.85 34.53 57.40 91.62 35.75 58.57 91.27 36.70 2 0 2.46-999 ?-999 ?-999 ? C OCS D 36 mPRO.D 38 55.58 90.19 36.67 55.66 90.80 37.46 53.67 89.04 35.45 53.29 87.96 34.97 54.66 89.04 36.61 53.92 89.12 37.94 3 0 4.21-999 ?-999 ?-999 ? O OCS D 36 mPHE.D 39 53.26 90.23 34.99 53.66 91.00 35.49 53.03 90.11 32.56 52.45 89.48 31.67 52.33 90.39 33.86 51.74 91.80 33.84 3 0 3.68-999 ?-999 ?-999 ? O OCS D 36 mALA.D 40 54.27 90.55 32.44 54.57 91.16 33.18 55.22 88.64 31.20 55.15 88.08 30.10 55.12 90.17 31.31 56.52 90.80 31.46 2 0 4.19-999 ?-999 ?-999 ? O OCS D 36 mGLN.D 41 55.35 87.96 32.34 55.28 88.53 33.16 54.28 85.73 32.10 54.29 84.65 31.48 55.57 86.50 32.35 56.19 86.09 33.68 2 0 6.65-999 ?-999 ?-999 ? O OCS D 36 mLEU.D 42 53.17 86.29 32.60 53.33 87.11 33.14 51.49 85.74 30.86 51.08 84.71 30.30 51.85 85.71 32.36 50.78 86.42 33.22 3 0 7.66-999 ?-999 ?-999 ? N OCS E 36 mPHE.D 43 51.65 86.90 30.23 52.03 87.64 30.78 52.25 86.40 27.84 51.84 85.91 26.79 51.27 87.04 28.82 50.94 88.47 28.49 3 0 8.97-999 ?-999 ?-999 ? O OCS D 36 mALA.D 44 53.53 86.40 28.22 53.73 87.00 28.99 54.17 84.11 27.53 54.26 83.45 26.50 54.53 85.59 27.53 55.92 85.79 28.18 2 0 10.08-999 ?-999 ?-999 ? O OCS D 36 mTYR.D 45 53.77 83.58 28.69 53.79 84.21 29.46 52.18 81.85 27.84 52.12 80.75 27.24 53.34 82.17 28.79 52.99 81.76 30.23 3 0 9.20-999 ?-999 ?-999 ? N OCS E 36 mALA.D 46 51.28 82.81 27.70 51.51 83.63 28.23 50.47 82.59 25.38 49.75 82.04 24.58 50.09 82.68 26.85 49.18 83.89 27.09 2 0 10.60-999 ?-999 ?-999 ? N OCS E 36 mVAL.D 47 51.61 83.17 25.03 52.12 83.60 25.77 53.44 82.54 23.59 54.33 83.07 22.94 52.05 83.14 23.63 51.94 84.54 22.94 3 0 13.98-999 ?-999 ?-999 ? N OCS E 36 mARG.D 48 53.60 81.42 24.29 52.75 81.04 24.65 55.57 80.27 23.20 56.74 79.87 23.21 54.92 80.81 24.48 54.93 79.79 25.64 2 0 13.55-999 ?-999 ?-999 ? N OCS E 36 mASP.D 49 54.83 80.28 22.09 53.88 80.58 22.24 56.14 81.01 20.12 56.82 80.79 19.09 55.36 79.89 20.79 54.24 79.40 19.86 2 0 17.15-999 ?-999 ?-999 ? N OCS E 36 mLYS.D 50 56.04 82.20 20.72 55.49 82.18 21.56 58.07 83.54 20.84 58.35 82.92 21.91 56.67 83.41 20.23 55.82 84.64 20.57 2 0 17.23-999 ?-999 ?-999 ? O OCS D 36 mASP^D 51 58.96 84.33 20.15 58.68 84.64 19.24 60.03 85.85 21.70 59.96 87.00 21.26 60.24 84.66 20.76 61.31 84.96 19.69 2 0 16.85-999 ?-999 ?-999 ? O OCS D 36 mASN^D 52 59.89 85.59 22.99 60.04 84.63 23.24 60.69 87.20 24.79 61.52 86.43 25.30 59.54 86.68 23.94 58.41 86.29 24.90 2 0 13.07-999 ?-999 ?-999 ? O OCS D 36 mILE^D 53 60.73 88.52 24.95 60.02 89.02 24.46 61.10 90.15 26.74 59.98 90.62 26.50 61.75 89.14 25.77 62.88 89.85 24.93 3 0 11.66-999 ?-999 ?-999 ? O OCS D 36 mPHE^D 54 61.83 90.48 27.83 62.72 90.02 27.90 62.33 92.63 28.92 63.54 92.42 29.04 61.35 91.45 28.82 61.19 90.81 30.21 3 0 8.64-999 ?-999 ?-999 ? O OCS D 36 mILE^D 55 61.81 93.86 28.86 60.82 93.88 28.72 62.32 95.74 30.32 61.17 96.11 30.57 62.64 95.05 28.99 62.46 96.03 27.80 3 0 9.52-999 ?-999 ?-999 ? CB OCS D 36 mPRO^D 56 63.33 95.90 31.19 64.24 95.58 30.92 63.00 98.06 32.32 63.88 98.65 31.69 63.04 96.54 32.46 64.19 96.07 33.35 3 0 8.15-999 ?-999 ?-999 ? CB OCS D 36 mASN.D 57 61.96 98.67 32.88 61.40 98.07 33.45 61.78 100.47 31.19 61.04 99.97 30.35 61.67 100.09 32.67 62.58 100.95 33.56 2 0 7.07-999 ?-999 ?-999 ? OD2 OCS D 36 mTHR.D 58 62.72 101.36 30.87 63.22 101.74 31.65 64.35 101.28 28.98 64.80 101.73 27.93 62.98 101.72 29.47 62.79 103.23 29.24 2 0 9.99-999 ?-999 ?-999 ? OD2 OCS D 36 mASP~D 59 65.00 100.38 29.71 64.47 99.99 30.46 66.55 98.77 28.57 66.76 97.66 29.08 66.40 100.02 29.42 67.21 99.90 30.71 2 0 12.52-999 ?-999 ?-999 ? OD2 OCS D 36 mPHE~D 60 66.46 98.96 27.25 66.31 99.92 27.00 67.81 97.01 26.48 67.72 95.78 26.37 66.57 97.89 26.28 66.55 98.47 24.86 3 0 14.13-999 ?-999 ?-999 ? OD2 OCS D 36 mSER~D 61 68.96 97.61 26.77 68.88 98.60 26.91 70.18 95.82 28.00 71.04 94.93 28.06 70.21 96.85 26.86 71.42 97.78 26.99 2 0 17.00-999 ?-999 ?-999 ? OD2 OCS D 36 mLYS~D 62 69.17 95.91 28.88 68.56 96.68 28.73 67.99 93.85 29.62 67.74 92.97 30.44 69.02 94.94 29.96 68.64 95.65 31.27 2 0 14.60-999 ?-999 ?-999 ? CB OCS D 36 mALA.D 63 67.40 93.93 28.42 67.71 94.70 27.88 66.86 91.52 28.06 67.96 91.18 27.59 66.39 92.97 27.96 65.96 93.28 26.52 2 0 13.14-999 ?-999 ?-999 ? O OCS D 36 mARG^D 64 66.03 90.68 28.68 65.22 91.12 29.07 65.20 88.40 28.07 64.05 88.83 28.01 66.30 89.24 28.76 66.50 88.79 30.22 2 0 13.15-999 ?-999 ?-999 ? O OCS D 36 mLYS^D 65 65.57 87.24 27.53 66.56 87.09 27.53 63.68 85.76 28.13 64.14 85.54 29.26 64.58 86.29 27.00 65.25 85.15 26.19 2 0 13.79-999 ?-999 ?-999 ? O OCS D 36 mLEU^D 66 62.38 85.61 27.85 62.11 85.94 26.94 61.30 83.55 28.37 60.90 83.29 27.25 61.46 85.00 28.81 60.11 85.72 28.82 3 0 11.60-999 ?-999 ?-999 ? O OCS D 36 mGLU^D 67 61.65 82.63 29.26 61.79 82.99 30.18 60.99 80.30 29.74 60.90 80.47 30.96 61.83 81.22 28.90 63.28 80.80 29.13 2 0 14.40-999 ?-999 ?-999 ? N OCS E 36 mVAL^D 68 60.42 79.27 29.11 60.60 79.22 28.12 60.47 77.25 30.50 61.38 76.69 29.88 59.61 78.32 29.83 58.53 77.68 28.92 3 0 12.11-999 ?-999 ?-999 ? N OCS E 36 mTHR^D 69 60.16 76.95 31.76 59.44 77.53 32.14 59.78 75.04 33.24 58.59 75.37 33.19 60.83 75.87 32.50 61.82 76.44 33.52 2 0 12.41-999 ?-999 ?-999 ? N OCS E 36 mGLU.D 70 60.20 74.00 33.96 61.18 73.81 33.90 58.50 74.07 35.81 57.49 73.62 36.36 59.25 73.21 34.76 59.90 71.98 35.41 2 0 11.65-999 ?-999 ?-999 ? N OCS E 36 mTYR.D 71 58.98 75.27 36.08 59.80 75.51 35.56 57.43 77.25 36.50 56.73 77.97 37.24 58.35 76.16 37.08 59.42 76.81 37.96 3 0 8.93-999 ?-999 ?-999 ? C OCS E 36 mGLY^D 72 57.44 77.39 35.18 57.95 76.70 34.68 57.63 79.27 33.62 58.47 78.68 32.94 56.73 78.50 34.55-999.99-999.99-999.99 1 0 7.29-999 ?-999 ?-999 ? N OCS E 36 mVAL^D 73 57.45 80.58 33.55 56.70 80.93 34.11 59.32 82.10 33.61 58.97 82.67 34.65 58.31 81.40 32.72 57.53 82.45 31.87 3 0 9.46-999 ?-999 ?-999 ? N OCS E 36 mGLU^D 74 60.58 82.02 33.22 60.72 81.51 32.38 62.53 83.46 33.01 62.44 83.28 31.80 61.66 82.65 33.97 62.50 81.59 34.68 2 0 11.73-999 ?-999 ?-999 ? C OCS E 36 mLEU^D 75 63.37 84.33 33.56 63.33 84.39 34.56 65.56 84.36 32.47 66.12 83.69 33.35 64.27 85.13 32.76 64.57 86.47 33.43 3 0 12.09-999 ?-999 ?-999 ? O OCS D 36 mGLY^D 76 66.03 84.47 31.23 65.47 85.05 30.63 68.34 84.79 30.58 68.44 85.79 31.30 67.24 83.79 30.80-999.99-999.99-999.99 1 0 15.58-999 ?-999 ?-999 ? O OCS D 36 mGLU^D 77 69.17 84.53 29.58 68.96 83.70 29.07 69.81 86.70 28.63 68.65 86.79 28.22 70.30 85.40 29.28 71.29 84.68 28.37 2 0 17.73-999 ?-999 ?-999 ? O OCS D 36 mILE^D 78 70.69 87.70 28.56 71.54 87.52 29.04 70.07 88.64 26.38 70.77 87.88 25.70 70.42 88.94 27.83 71.61 89.96 27.96 3 0 17.21-999 ?-999 ?-999 ? O OCS D 36 mSER.D 79 68.96 89.19 25.92 68.46 89.74 26.60 68.45 90.37 23.87 67.46 91.09 23.98 68.51 89.01 24.56 67.16 88.30 24.50 2 0 17.21-999 ?-999 ?-999 ? O OCS D 36 mPRO.D 80 69.53 90.73 23.16 70.31 90.10 23.16 68.91 91.76 21.04 68.91 90.62 20.54 69.50 92.00 22.44 70.98 92.39 22.37 3 0 18.90-999 ?-999 ?-999 ? O OCS D 36 mGLY.D 81 68.40 92.82 20.42 68.51 93.68 20.90 66.35 93.19 19.25 65.67 92.92 20.24 67.75 92.68 19.12-999.99-999.99-999.99 1 0 20.03-999 ?-999 ?-999 ? O OCS D 36 mASN.D 82 65.91 93.96 18.25 66.54 94.04 17.47 63.44 93.65 18.09 63.63 92.48 17.72 64.62 94.61 18.34 64.57 95.86 17.47 2 0 18.97-999 ?-999 ?-999 ? O OCS D 36 mVAL^D 83 62.23 94.14 18.31 62.22 95.14 18.45 60.05 93.77 17.27 60.15 94.91 16.79 61.03 93.32 18.35 60.36 93.36 19.75 3 0 17.34-999 ?-999 ?-999 ? O OCS D 36 mASP^D 84 59.12 92.91 16.87 59.17 92.00 17.28 56.80 93.76 16.57 55.95 94.43 15.98 58.11 93.34 15.89 57.92 92.31 14.78 2 0 18.99-999 ?-999 ?-999 ? O OCS D 36 mVAL^D 85 56.64 93.36 17.83 57.27 92.64 18.11 56.28 94.39 19.98 56.96 93.60 20.64 55.61 93.93 18.69 54.46 92.94 19.02 3 0 15.99-999 ?-999 ?-999 ? O OCS D 36 mLEU^D 86 56.08 95.65 20.35 55.61 96.21 19.67 55.31 96.37 22.53 54.42 97.15 22.18 56.52 96.15 21.65 57.32 97.46 21.53 3 0 13.12-999 ?-999 ?-999 ? OD2 OCS D 36 mVAL^D 87 55.29 95.69 23.67 56.09 95.11 23.82 54.58 96.63 25.82 55.45 96.22 26.60 54.17 95.80 24.60 53.64 94.40 25.02 3 0 10.26-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU^D 88 53.94 97.80 25.96 53.31 98.02 25.22 53.21 98.24 28.19 52.01 98.13 27.96 54.16 98.66 27.09 53.86 100.11 26.70 3 0 7.51-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU^D 89 53.75 98.04 29.39 54.75 98.13 29.40 52.63 98.99 31.36 53.42 99.95 31.42 52.97 97.73 30.58 53.69 96.69 31.46 3 0 4.52-999 ?-999 ?-999 ? OD2 OCS D 36 mGLY.D 90 51.44 98.96 31.96 51.00 98.07 31.86 51.67 100.84 33.70 51.52 102.06 33.87 50.83 100.10 32.68-999.99-999.99-999.99 1 0 4.46-999 ?-999 ?-999 ? OD1 OCS D 36 mGLY~D 91 52.52 100.10 34.40 52.52 99.13 34.14 54.35 101.69 34.92 54.76 102.59 35.65 53.38 100.66 35.44-999.99-999.99-999.99 1 0 3.12-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU~D 92 54.70 101.58 33.65 54.37 100.76 33.20 54.89 104.01 33.15 55.61 104.98 33.31 55.50 102.62 33.00 55.70 102.28 31.52 3 0 4.67-999 ?-999 ?-999 ? OD2 OCS D 36 mSER~D 93 53.56 104.10 33.17 53.10 103.22 33.16 52.66 105.97 34.62 52.05 107.05 34.79 52.87 105.41 33.22 51.53 105.32 32.47 2 0 7.64-999 ?-999 ?-999 ? OD2 OCS D 36 mMET~D 94 53.14 105.28 35.65 53.69 104.48 35.40 53.81 106.75 37.56 54.99 106.73 37.24 52.85 105.70 37.01 52.73 104.50 37.93 2 0 8.20-999 ?-999 ?-999 ? OD2 OCS D 36 mPRO.D 95 53.28 107.70 38.38 52.29 107.63 38.50 55.32 108.24 39.76 56.40 108.81 39.58 54.07 108.74 39.03 53.08 109.33 40.04 3 0 11.23-999 ?-999 ?-999 ? O3 SO4 E 705 mGLY.D 98 57.71 104.57 37.87 57.97 104.33 38.80 58.46 105.61 35.77 59.44 106.00 36.39 57.34 104.92 36.50-999.99-999.99-999.99 1 0 7.32-999 ?-999 ?-999 ? OD2 OCS D 36 mSER.D 99 58.33 105.76 34.44 57.47 105.39 34.08 58.88 107.48 32.61 57.71 107.49 32.21 59.38 106.41 33.62 60.32 105.38 32.95 2 0 9.28-999 ?-999 ?-999 ? OD2 OCS D 36 mASP~D 100 59.82 108.34 32.22 60.73 108.05 32.50 59.02 109.40 30.05 59.47 108.51 29.32 59.59 109.58 31.46 60.95 110.28 31.35 2 0 12.59-999 ?-999 ?-999 ? OD2 OCS D 36 mILE~D 101 58.08 110.26 29.64 57.87 110.99 30.29 58.43 110.08 27.10 58.26 109.25 26.19 57.45 110.09 28.31 56.20 111.00 28.09 3 0 13.60-999 ?-999 ?-999 ? OD2 OCS D 36 mGLU~D 102 59.43 110.96 27.08 59.47 111.61 27.84 61.34 109.72 26.07 61.88 109.26 25.06 60.38 110.91 25.96 61.09 112.26 25.70 2 0 16.19-999 ?-999 ?-999 ? OD2 OCS D 36 mASP~D 103 61.53 109.20 27.28 61.10 109.71 28.03 61.55 106.74 26.95 62.19 105.79 26.51 62.30 107.97 27.48 62.64 107.76 28.95 2 0 14.02-999 ?-999 ?-999 ? OD2 OCS D 36 mVAL~D 104 60.22 106.75 27.01 59.81 107.53 27.50 59.38 105.87 24.86 59.49 104.91 24.12 59.47 105.66 26.38 58.08 105.28 27.06 3 0 11.86-999 ?-999 ?-999 ? OD2 OCS D 36 mLYS~D 105 59.28 107.12 24.41 59.20 107.81 25.13 60.57 106.96 22.31 60.55 106.49 21.16 59.27 107.43 22.97 59.05 108.92 22.72 2 0 15.35-999 ?-999 ?-999 ? OD2 OCS D 36 mLYS~D 106 61.67 107.10 23.06 61.50 107.58 23.91 63.04 105.07 22.65 63.72 104.48 21.81 63.00 106.60 22.67 64.05 107.08 23.68 2 0 16.52-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU~D 107 62.35 104.45 23.61 61.90 105.06 24.26 61.56 102.47 22.42 62.02 101.52 21.79 62.28 102.98 23.65 61.61 102.47 24.93 3 0 13.87-999 ?-999 ?-999 ? OD2 OCS D 36 mVAL~D 108 60.45 103.11 22.06 60.19 103.86 22.67 60.60 102.89 19.62 60.61 102.04 18.70 59.69 102.73 20.85 58.40 103.58 20.71 3 0 15.11-999 ?-999 ?-999 ? OD2 OCS D 36 mGLU~D 109 61.37 103.97 19.61 61.21 104.61 20.36 63.42 103.04 18.51 63.76 102.61 17.31 62.36 104.17 18.56 63.05 105.53 18.74 2 0 18.52-999 ?-999 ?-999 ? OD2 OCS D 36 mASP~D 110 63.90 102.59 19.75 63.46 102.93 20.58 64.64 100.19 19.60 65.28 99.41 18.96 65.03 101.63 19.77 65.80 101.79 21.08 2 0 18.11-999 ?-999 ?-999 ? OD2 OCS D 36 mALA~D 111 63.44 99.82 20.23 62.85 100.55 20.59 62.16 97.93 19.23 62.07 96.72 18.97 63.10 98.42 20.35 62.49 98.13 21.73 2 0 16.28-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU^D 112 61.47 98.87 18.55 61.78 99.81 18.67 60.65 98.75 16.20 60.82 99.90 15.77 60.34 98.51 17.69 59.08 99.26 18.16 3 0 17.64-999 ?-999 ?-999 ? OD2 OCS D 36 mGLU^D 113 60.74 97.65 15.44 60.57 96.80 15.95 60.13 98.65 13.23 58.98 98.86 13.60 61.03 97.68 14.00 60.88 96.28 13.34 2 0 21.38-999 ?-999 ?-999 ? OD2 OCS D 36 mGLU^D 114 60.68 99.22 12.15 61.66 99.05 12.06 58.63 99.25 10.86 58.69 98.09 10.43 59.90 100.01 11.20 60.70 100.27 9.91 2 0 23.89-999 ?-999 ?-999 ? OD2 OCS D 36 mGLY^D 115 57.47 99.88 11.07 57.57 100.80 11.45 55.76 98.20 11.79 54.78 97.46 11.59 56.20 99.24 10.76-999.99-999.99-999.99 1 0 23.82-999 ?-999 ?-999 ? OD2 OCS D 36 mGLY^D 116 56.48 98.15 12.91 57.26 98.78 12.93 54.95 97.78 14.79 54.57 98.95 14.67 56.13 97.25 14.00-999.99-999.99-999.99 1 0 20.58-999 ?-999 ?-999 ? OD2 OCS D 36 mGLU^D 117 54.38 96.91 15.61 54.80 96.01 15.64 53.51 97.72 17.82 54.25 97.05 18.54 53.21 97.30 16.40 52.23 96.15 16.45 2 0 18.25-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU^D 118 52.90 98.84 18.21 52.40 99.32 17.49 51.68 98.96 20.30 50.58 99.37 19.90 52.97 99.33 19.57 53.20 100.86 19.61 3 0 15.15-999 ?-999 ?-999 ? OD2 OCS D 36 mMET^D 119 51.82 98.22 21.38 52.76 97.94 21.58 50.82 98.25 23.66 51.92 98.53 24.13 50.67 97.85 22.20 50.40 96.34 22.11 2 0 13.11-999 ?-999 ?-999 ? OD1 OCS D 36 mGLY^D 120 49.70 98.27 24.36 48.88 98.05 23.82 48.85 97.53 26.47 47.76 97.18 26.01 49.67 98.59 25.77-999.99-999.99-999.99 1 0 10.01-999 ?-999 ?-999 ? OD1 OCS D 36 mLEU^D 121 49.38 97.00 27.57 50.32 97.30 27.75 48.63 96.72 29.79 49.69 96.91 30.38 48.65 96.08 28.44 49.39 94.74 28.57 3 0 8.05-999 ?-999 ?-999 ? OD1 OCS D 36 mCYH^D 122 47.45 97.04 30.31 46.65 96.79 29.75 46.13 97.30 32.38 45.26 96.52 31.89 47.38 97.70 31.60 47.47 99.24 31.43 2 0 6.73-999 ?-999 ?-999 ? OD1 OCS D 36 mTYR^D 123 46.09 97.77 33.62 46.92 98.28 33.87 44.39 98.92 34.93 45.10 99.96 35.00 44.99 97.58 34.53 45.45 96.80 35.76 3 0 5.75-999 ?-999 ?-999 ? O4 SO4 E 705 mMET.D 124 43.09 98.91 35.19 42.64 98.04 34.97 42.52 101.34 34.83 42.53 102.47 35.29 42.41 100.12 35.74 42.90 100.44 37.17 2 0 -5.06-999 ?-999 ?-999 ? O4 SO4 E 705s mASP~D 125 42.61 101.09 33.52 42.64 100.12 33.29 43.86 103.09 32.67 43.78 104.27 32.31 42.66 102.14 32.51 41.34 102.93 32.50 2 0 8.24-999 ?-999 ?-999 ? O3 SO4 E 705 mMET~D 126 44.99 102.55 33.14 44.96 101.55 33.21 46.67 104.27 32.37 46.95 105.47 32.58 46.16 103.36 33.51 47.28 102.44 34.05 2 0 -6.99-999 ?-999 ?-999 ? O3 SO4 E 705s mPHE~D 127 46.77 103.73 31.16 46.45 102.79 31.10 46.38 105.64 29.61 46.84 106.77 29.38 47.31 104.50 30.03 47.62 103.62 28.82 3 0 10.68-999 ?-999 ?-999 ? OD1 OCS D 36 mALA~D 128 45.08 105.36 29.50 44.82 104.41 29.68 44.23 107.54 30.21 44.33 108.74 29.90 44.14 106.43 29.15 42.70 105.90 29.07 2 0 12.16-999 ?-999 ?-999 ? O3 SO4 E 705 mARG~D 129 44.26 107.13 31.47 44.28 106.14 31.57 45.49 108.95 32.68 45.40 110.14 33.03 44.24 108.08 32.59 43.96 107.34 33.90 2 0 10.06-999 ?-999 ?-999 ? O3 SO4 E 705 mALA~D 130 46.64 108.38 32.31 46.56 107.41 32.07 48.01 110.07 31.07 48.97 110.84 30.99 47.90 109.12 32.27 49.08 108.15 32.28 2 0 11.20-999 ?-999 ?-999 ? O3 SO4 E 705 mGLY~D 131 47.01 110.06 30.18 46.26 109.45 30.43 47.86 110.24 27.82 48.13 110.89 26.80 47.03 110.86 28.96-999.99-999.99-999.99 1 0 14.65-999 ?-999 ?-999 ? O3 SO4 E 705 mTRP~D 132 48.22 108.97 27.98 47.79 108.51 28.76 48.60 107.97 25.69 49.36 107.76 24.72 49.18 108.33 27.06 49.89 107.17 27.74 3 0 13.90-999 ?-999 ?-999 ? OD2 OCS D 36 mTYR~D 133 47.26 107.93 25.57 46.76 108.01 26.44 46.86 108.98 23.33 46.84 108.83 22.11 46.63 107.79 24.26 45.12 107.57 24.39 3 0 16.39-999 ?-999 ?-999 ? OD2 OCS D 36 mGLU~D 134 47.03 110.17 23.90 46.99 110.17 24.90 48.75 111.60 22.90 49.15 112.29 21.96 47.25 111.37 23.11 46.56 112.61 23.75 2 0 19.11-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU~D 135 49.57 110.99 23.77 49.08 110.40 24.42 51.78 110.12 22.95 52.90 110.36 22.49 51.03 111.16 23.77 51.57 111.13 25.21 3 0 17.31-999 ?-999 ?-999 ? OD2 OCS D 36 mLEU~D 136 51.15 108.96 22.80 50.26 108.93 23.24 50.74 107.42 20.97 49.55 107.75 21.01 51.70 107.83 22.07 51.91 106.64 23.01 3 0 16.10-999 ?-999 ?-999 ? OD2 OCS D 36 mASP.D 137 51.26 106.70 19.98 52.25 106.58 20.02 50.32 104.63 19.10 51.04 103.85 18.47 50.44 106.16 18.92 51.02 106.54 17.56 2 0 18.12-999 ?-999 ?-999 ? OD2 OCS D 36 mPHE.D 138 49.44 104.22 20.01 48.96 104.97 20.48 48.43 102.20 19.14 47.48 102.82 18.63 49.20 102.80 20.29 48.36 102.60 21.56 3 0 16.08-999 ?-999 ?-999 ? OD2 OCS D 36 mASP.D 139 48.82 101.00 18.75 49.65 100.66 19.19 46.94 99.47 18.38 45.84 99.36 17.83 48.06 100.27 17.74 48.97 99.34 16.94 2 0 18.31-999 ?-999 ?-999 ? OD1 OCS D 36 mCYH^D 140 47.22 98.89 19.54 48.16 99.02 19.86 46.47 98.30 21.75 47.62 98.26 22.19 46.22 98.12 20.27 46.28 96.63 19.87 2 0 16.35-999 ?-999 ?-999 ? OD1 OCS D 36 mVAL^D 141 45.41 98.50 22.52 44.55 98.67 22.04 44.51 97.48 24.53 43.35 97.46 24.12 45.53 98.49 23.97 45.35 99.91 24.62 3 0 13.50-999 ?-999 ?-999 ? OD1 OCS D 36 mILE^D 142 44.98 96.67 25.47 45.97 96.74 25.60 44.19 96.22 27.70 45.28 96.28 28.32 44.15 95.78 26.25 44.67 94.33 26.15 3 0 12.63-999 ?-999 ?-999 ? OD1 OCS D 36 mASN^D 143 43.03 96.56 28.24 42.25 96.43 27.62 42.01 96.13 30.42 40.95 95.72 29.93 42.90 97.06 29.60 42.27 98.47 29.59 2 0 10.86-999 ?-999 ?-999 ? O4 SO4 E 705 mALA^D 144 42.41 95.82 31.65 43.31 96.19 31.90 41.32 95.68 33.88 42.22 96.29 34.46 41.57 95.00 32.54 42.20 93.68 32.77 2 0 9.31-999 ?-999 ?-999 ? O4 SO4 E 705 mASP^D 145 40.09 95.57 34.37 39.46 95.11 33.75 39.56 94.92 36.65 39.11 93.84 36.25 39.72 96.08 35.70 38.42 96.92 35.64 2 0 7.58-999 ?-999 ?-999 ? O4 SO4 E 705 mILE^D 146 39.95 95.14 37.90 40.18 96.10 38.08 39.12 94.54 40.05 39.21 95.69 40.50 40.03 94.12 38.92 41.48 94.08 39.53 3 0 7.34-999 ?-999 ?-999 ? O4 SO4 E 705 mASP^D 147 38.30 93.63 40.55 38.12 92.82 39.98 37.39 92.55 42.47 37.35 91.53 41.78 37.73 93.87 41.86 36.51 94.78 41.81 2 0 9.00-999 ?-999 ?-999 ? O1 SO4 E 705 mGLY^D 148 37.15 92.55 43.76 36.99 93.43 44.20 36.65 91.33 45.83 36.13 92.37 46.28 37.14 91.26 44.41-999.99-999.99-999.99 1 0 11.86-999 ?-999 ?-999 ? O1 SO4 E 705 mTYR^D 149 36.88 90.24 46.55 37.48 89.58 46.09 37.29 89.22 48.75 37.96 88.30 48.25 36.30 90.01 47.88 35.00 89.17 47.75 3 0 14.54-999 ?-999 ?-999 ? O1 SO4 E 705 mVAL^D 150 37.38 89.57 50.03 36.88 90.41 50.26 37.10 88.05 51.87 36.13 88.65 52.33 38.13 88.79 51.02 38.98 89.70 51.94 3 0 16.24-999 ?-999 ?-999 ? O2 SO4 E 705 mLEU^D 151 37.33 86.76 52.10 38.15 86.41 51.66 37.26 85.34 54.06 38.48 85.16 53.92 36.44 85.93 52.93 35.79 84.80 52.10 3 0 17.99-999 ?-999 ?-999 ? OD1 OCS E 36 mARG.D 152 36.61 85.04 55.18 35.64 85.28 55.17 36.50 83.18 56.78 35.27 83.15 56.73 37.27 84.42 56.32 37.39 85.41 57.49 2 0 19.83-999 ?-999 ?-999 ? OD1 OCS E 36 mGLY.D 153 37.24 82.17 57.21 38.23 82.35 57.16 36.68 80.93 59.22 37.49 80.22 59.85 36.68 80.93 57.71-999.99-999.99-999.99 1 0 20.81-999 ?-999 ?-999 ? OD1 OCS E 36 mGLY.E -1 35.69 74.90 55.41 36.56 74.61 55.01 33.72 76.52 55.34 34.24 77.07 54.36 34.40 75.33 56.01-999.99-999.99-999.99 1 0 20.79-999 ?-999 ?-999 ? OD2 OCS E 36 mHIS.E 0 32.56 76.89 55.88 32.29 76.31 56.65 32.58 79.27 55.48 33.22 79.56 56.50 31.74 78.00 55.42 30.45 78.19 56.25 3 0 21.76-999 ?-999 ?-999 ? O2 SO4 B 702 mMET.E 1 32.57 80.00 54.37 31.97 79.65 53.65 32.46 82.39 54.26 31.43 82.40 53.57 33.38 81.20 54.23 34.19 81.16 52.93 2 0 19.94-999 ?-999 ?-999 ? OD1 OCS E 36 mGLU^E 2 32.82 83.38 55.06 33.66 83.24 55.57 32.75 85.77 54.58 33.90 86.03 54.91 32.00 84.58 55.15 31.53 84.83 56.60 2 0 21.60-999 ?-999 ?-999 ? O2 SO4 D 704 mLYS^E 3 32.07 86.49 53.68 31.16 86.14 53.47 32.97 88.79 54.11 32.11 89.15 54.91 32.65 87.70 53.07 31.72 88.29 52.01 2 0 19.88-999 ?-999 ?-999 ? O2 SO4 D 704 mLEU^E 4 34.21 89.28 54.08 34.78 88.86 53.37 34.55 91.71 54.37 34.01 92.64 55.01 34.70 90.32 54.99 36.16 90.05 55.41 3 0 19.38-999 ?-999 ?-999 ? O1 SO4 E 705 mLYS^E 5 35.05 91.86 53.15 35.43 91.03 52.74 35.32 93.02 51.01 35.71 91.95 50.54 35.03 93.16 52.48 36.07 94.11 53.10 2 0 15.98-999 ?-999 ?-999 ? O1 SO4 E 705 mGLU^E 6 35.12 94.11 50.28 34.76 94.90 50.78 36.62 95.00 48.65 36.95 95.88 49.47 35.43 94.12 48.87 34.24 94.64 48.06 2 0 12.93-999 ?-999 ?-999 ? O1 SO4 E 705 mPHE^E 7 37.28 94.78 47.52 36.99 93.96 47.03 38.20 95.90 45.57 37.50 95.17 44.85 38.33 95.66 47.06 39.72 95.11 47.37 3 0 9.30-999 ?-999 ?-999 ? O1 SO4 E 705 mARG.E 8 38.94 96.90 45.12 39.47 97.38 45.82 40.36 97.74 43.33 40.96 98.57 44.03 38.97 97.27 43.72 37.94 98.35 43.43 2 0 6.22-999 ?-999 ?-999 ? O1 SO4 E 705 mGLY~E 9 40.86 97.22 42.21 40.27 96.55 41.77 43.32 96.76 42.19 43.17 96.02 43.16 42.16 97.62 41.69-999.99-999.99-999.99 1 0 -3.44-999 ?-999 ?-999 ? O1 SO4 E 705s mILE~E 10 44.46 96.89 41.52 44.40 97.54 40.76 46.22 96.54 43.22 46.66 95.69 43.99 45.67 96.15 41.86 46.81 96.40 40.84 3 0 -3.77-999 ?-999 ?-999 ? O4 SO4 E 705s mLYS~E 11 46.22 97.85 43.51 45.80 98.45 42.83 46.08 97.70 45.97 46.74 97.25 46.91 46.80 98.30 44.77 46.84 99.83 44.85 2 0 -3.46-999 ?-999 ?-999 ? O2 SO4 E 705s mGLU~E 12 44.74 97.69 45.94 44.34 98.08 45.11 44.04 95.62 47.09 43.91 95.03 48.16 43.97 97.13 47.04 42.51 97.53 46.97 2 0 5.99-999 ?-999 ?-999 ? O2 SO4 E 705 mHIS~E 13 44.18 94.98 45.93 44.18 95.57 45.12 45.62 93.11 46.61 45.63 92.15 47.38 44.33 93.53 45.90 44.34 93.06 44.46 3 0 7.74-999 ?-999 ?-999 ? O2 SO4 E 705 mLEU~E 14 46.71 93.83 46.34 46.58 94.55 45.66 47.83 93.90 48.51 48.41 93.22 49.36 47.96 93.57 47.01 49.10 94.35 46.35 3 0 8.56-999 ?-999 ?-999 ? O2 SO4 E 705 mGLY~E 15 47.04 94.93 48.83 46.59 95.35 48.05 46.09 94.46 51.09 46.45 94.27 52.25 46.88 95.40 50.20-999.99-999.99-999.99 1 0 9.46-999 ?-999 ?-999 ? O2 SO4 E 705 mVAL~E 16 45.00 93.89 50.59 44.74 94.18 49.67 45.14 91.66 51.66 45.05 91.06 52.75 44.28 92.89 51.39 42.89 92.54 50.83 3 0 11.85-999 ?-999 ?-999 ? O2 SO4 E 705 mPHE~E 17 46.01 91.31 50.70 45.96 91.84 49.85 47.90 90.57 52.08 48.03 89.81 53.06 46.94 90.20 50.94 47.70 89.78 49.69 3 0 13.38-999 ?-999 ?-999 ? O2 SO4 E 705 mARG~E 18 48.54 91.74 51.97 48.36 92.21 51.11 48.80 92.17 54.44 49.46 91.72 55.40 49.42 92.28 53.04 49.81 93.72 52.74 2 0 14.01-999 ?-999 ?-999 ? O2 SO4 E 705 mGLU~E 19 47.55 92.61 54.56 47.18 92.98 53.71 46.56 91.11 56.28 46.72 90.78 57.45 46.79 92.55 55.82 45.42 93.20 55.63 2 0 15.72-999 ?-999 ?-999 ? O2 SO4 E 705 mALA~E 20 46.15 90.26 55.33 45.98 90.69 54.44 47.22 88.22 56.22 47.11 87.44 57.17 45.96 88.84 55.61 45.54 88.09 54.34 2 0 17.61-999 ?-999 ?-999 ? O2 SO4 E 705 mVAL~E 21 48.40 88.56 55.71 48.36 89.31 55.04 50.55 88.69 57.05 51.72 88.33 57.28 49.63 87.86 56.13 50.47 87.29 54.93 3 0 17.28-999 ?-999 ?-999 ? O OCS E 36 mLYS.E 22 50.01 89.77 57.59 49.03 89.87 57.39 51.67 90.10 59.47 52.75 90.64 59.78 50.78 90.72 58.40 49.85 91.75 59.07 2 0 19.53-999 ?-999 ?-999 ? O2 SO4 E 705 mASP.E 23 51.20 89.00 60.06 50.35 88.66 59.65 52.75 87.15 60.83 53.37 86.51 61.69 51.89 88.37 61.21 50.87 88.01 62.30 2 0 22.22-999 ?-999 ?-999 ? O OCS E 36 mALA.E 24 52.79 86.85 59.53 52.26 87.47 58.96 55.01 86.06 58.80 55.34 87.20 58.49 53.54 85.71 59.01 52.92 85.27 57.72 2 0 19.58-999 ?-999 ?-999 ? O OCS E 36 mGLU.E 25 55.88 85.06 58.96 55.45 84.21 59.25 57.75 84.58 57.41 58.64 85.12 56.67 57.33 85.21 58.73 58.14 84.54 59.85 2 0 20.05-999 ?-999 ?-999 ? O OCS E 36 mARG^E 26 57.12 83.42 57.14 56.40 83.15 57.77 56.18 82.19 55.34 55.26 81.68 55.99 57.48 82.62 56.00 58.27 81.38 56.46 2 0 17.28-999 ?-999 ?-999 ? O OCS E 36 mILE^E 27 56.09 82.45 54.04 56.91 82.86 53.64 55.21 81.23 52.14 56.18 81.49 51.42 54.86 82.13 53.31 54.16 83.40 52.77 3 0 13.88-999 ?-999 ?-999 ? O OCS E 36 mGLY^E 28 54.40 80.19 51.93 53.69 80.05 52.63 53.36 79.56 49.81 52.22 79.64 50.25 54.54 79.33 50.76-999.99-999.99-999.99 1 0 11.66-999 ?-999 ?-999 ? O OCS E 36 mPHE^E 29 53.67 79.73 48.52 54.65 79.77 48.35 52.66 78.57 46.60 53.70 78.25 46.02 52.63 79.83 47.46 52.90 81.01 46.51 3 0 7.97-999 ?-999 ?-999 ? O OCS E 36 mALA^E 30 51.53 77.86 46.51 50.76 78.24 47.02 50.54 76.77 44.52 49.37 77.17 44.67 51.46 76.61 45.73 50.97 75.44 46.59 2 0 6.85-999 ?-999 ?-999 ? OD2 OCS E 36 mGLY^E 31 51.05 76.50 43.32 52.01 76.23 43.32 50.72 75.97 40.86 51.85 75.47 40.85 50.17 76.60 42.13-999.99-999.99-999.99 1 0 3.40-999 ?-999 ?-999 ? OD2 OCS E 36 mVAL.E 32 49.94 76.02 39.79 49.08 76.50 39.94 51.39 76.25 37.80 51.18 77.43 37.55 50.32 75.40 38.51 49.09 75.21 37.60 3 0 3.91-999 ?-999 ?-999 ? OD2 OCS E 36 mPRO.E 33 52.55 75.64 37.48 52.64 74.70 37.81 53.03 77.00 35.43 52.17 76.44 34.74 53.57 76.32 36.69 54.55 75.18 36.34 3 0 5.08-999 ?-999 ?-999 ? N OCS E 36 mGLY.E 34 53.52 78.21 35.16 54.13 78.57 35.87 52.04 79.91 34.12 52.19 81.13 33.96 53.19 78.94 33.94-999.99-999.99-999.99 1 0 4.57-999 ?-999 ?-999 ? N OCS E 36 mVAL.E 35 50.89 79.36 34.47 50.92 78.37 34.61 49.59 80.71 36.08 49.11 81.83 36.25 49.71 80.17 34.64 48.40 79.42 34.12 3 0 2.49-999 ?-999 ?-999 ? N OCS E 36 mCYHE 36 50.06 79.97 37.10 50.47 79.10 36.84 51.20 81.14 39.04 51.13 82.00 39.94 49.93 80.48 38.49 49.47 79.39 39.45 2 0 0.00-999 ?-999 ?-999 ? CA OCS E 36 mTHR.E 37 52.35 80.72 38.50 52.24 80.03 37.79 53.70 82.84 38.97 54.23 83.40 39.93 53.66 81.29 38.94 54.81 80.76 38.10 2 0 2.46-999 ?-999 ?-999 ? C OCS E 36 mPRO.E 38 53.19 83.52 37.91 52.86 82.97 37.14 52.40 85.58 39.16 52.82 86.63 39.70 53.15 85.00 37.96 52.48 85.41 36.65 3 0 4.13-999 ?-999 ?-999 ? O OCS E 36 mPHE.E 39 51.32 84.93 39.60 51.09 84.11 39.08 51.32 85.23 42.09 51.34 86.11 42.95 50.57 85.42 40.78 49.16 84.82 40.84 3 0 3.57-999 ?-999 ?-999 ? O OCS E 36 mALA.E 40 51.96 84.07 42.24 51.73 83.39 41.55 54.00 84.94 43.35 54.38 85.45 44.44 52.92 83.85 43.33 53.57 82.43 43.19 2 0 4.25-999 ?-999 ?-999 ? O OCS E 36 mGLN.E 41 54.50 85.30 42.18 54.07 84.87 41.38 55.08 87.63 42.50 55.67 88.30 43.37 55.59 86.25 42.10 56.22 86.24 40.72 2 0 6.53-999 ?-999 ?-999 ? O OCS E 36 mLEU.E 42 53.94 88.01 41.92 53.58 87.37 41.24 53.02 89.46 43.74 53.40 90.49 44.30 53.28 89.28 42.25 51.99 89.43 41.46 3 0 7.73-999 ?-999 ?-999 ? N OCS D 36 mPHE.E 43 52.37 88.50 44.37 52.11 87.72 43.80 53.28 88.45 46.72 53.37 89.10 47.75 52.07 88.62 45.81 50.88 87.75 46.21 3 0 8.90-999 ?-999 ?-999 ? O OCS E 36 mALA.E 44 54.25 87.61 46.33 54.00 87.02 45.55 56.19 89.00 47.01 56.73 89.44 48.03 55.55 87.61 47.03 56.51 86.58 46.44 2 0 10.06-999 ?-999 ?-999 ? O OCS E 36 mTYR.E 45 56.14 89.69 45.86 55.67 89.23 45.11 56.03 92.00 46.70 56.66 92.89 47.29 56.74 91.03 45.76 56.75 91.59 44.33 3 0 9.25-999 ?-999 ?-999 ? N OCS D 36 mALA.E 46 54.72 91.82 46.84 54.36 91.08 46.27 54.30 92.47 49.24 54.16 93.40 50.06 53.90 92.64 47.76 52.41 92.33 47.54 2 0 10.64-999 ?-999 ?-999 ? N OCS D 36 mVAL.E 47 54.82 91.28 49.57 54.84 90.61 48.83 56.81 90.63 50.90 57.25 89.71 51.59 55.32 91.01 50.92 54.42 90.00 51.67 3 0 14.00-999 ?-999 ?-999 ? N OCS D 36 mARG.E 48 57.59 91.37 50.10 57.12 92.17 49.73 59.92 91.08 51.00 61.04 90.57 50.93 58.98 91.04 49.79 59.53 91.95 48.68 2 0 13.38-999 ?-999 ?-999 ? N OCS D 36 mASP.E 49 59.47 91.68 52.10 58.59 92.16 51.97 60.21 90.24 54.01 61.10 89.91 54.78 60.19 91.64 53.38 59.60 92.65 54.37 2 0 16.91-999 ?-999 ?-999 ? N OCS D 36 mLYS.E 50 59.24 89.39 53.65 58.63 89.73 52.93 59.91 87.03 53.56 60.45 87.30 52.41 59.11 88.09 54.28 57.64 87.68 54.35 2 0 17.50-999 ?-999 ?-999 ? O OCS E 36 mASP^E 51 60.01 85.79 54.28 59.63 85.73 55.20 59.69 83.84 52.82 58.98 82.97 53.33 60.68 84.65 53.66 61.38 83.78 54.72 2 0 16.93-999 ?-999 ?-999 ? O OCS E 36 mASN^E 52 59.63 84.12 51.52 60.30 84.80 51.21 59.20 82.34 49.77 60.38 82.39 49.38 58.63 83.46 50.64 57.94 84.46 49.70 2 0 13.15-999 ?-999 ?-999 ? O OCS E 36 mILE^E 53 58.38 81.32 49.50 57.48 81.41 49.93 57.64 79.85 47.63 56.47 80.15 47.88 58.77 80.19 48.63 59.21 78.89 49.42 3 0 11.71-999 ?-999 ?-999 ? O OCS E 36 mPHE^E 54 58.00 79.23 46.48 58.99 79.11 46.36 57.06 77.22 45.38 58.13 76.64 45.13 57.01 78.76 45.50 57.25 79.38 44.12 3 0 8.72-999 ?-999 ?-999 ? O OCS E 36 mILE^E 55 55.90 76.58 45.56 55.15 77.21 45.79 54.99 74.87 44.12 53.87 75.34 43.92 55.70 75.14 45.44 54.83 74.65 46.62 3 0 9.63-999 ?-999 ?-999 ? CB OCS E 36 mPRO^E 56 55.65 74.14 43.18 56.58 73.83 43.39 53.94 72.71 42.13 54.34 71.60 42.53 54.93 73.86 41.94 56.04 73.48 40.96 3 0 8.16-999 ?-999 ?-999 ? CB OCS E 36 mASN.E 57 52.67 72.97 41.83 52.49 73.89 41.49 51.52 71.59 43.48 51.40 72.47 44.33 51.64 71.95 42.01 51.95 70.72 41.15 2 0 7.26-999 ?-999 ?-999 ? OD2 OCS E 36 mTHR.E 58 51.58 70.30 43.81 51.57 69.66 43.04 52.99 69.25 45.57 53.10 68.44 46.49 51.65 69.91 45.22 50.45 69.05 45.67 2 0 10.13-999 ?-999 ?-999 ? OD2 OCS E 36 mASP~E 59 54.03 69.63 44.82 53.83 70.39 44.21 56.24 69.79 45.84 57.12 70.54 45.39 55.32 68.97 44.92 55.89 68.72 43.52 2 0 12.58-999 ?-999 ?-999 ? OD2 OCS E 36 mPHE~E 60 56.01 69.59 47.13 55.33 68.86 47.28 58.13 70.18 48.23 58.83 71.13 48.55 56.63 70.32 48.25 56.03 69.77 49.56 3 0 14.18-999 ?-999 ?-999 ? OD2 OCS E 36 mSER~E 61 58.63 69.01 47.83 57.95 68.33 47.57 60.76 69.64 46.67 61.97 69.84 46.69 60.09 68.79 47.78 60.40 67.31 47.61 2 0 17.11-999 ?-999 ?-999 ? OD2 OCS E 36 mLYS~E 62 59.95 70.17 45.75 58.99 69.93 45.86 60.30 72.53 45.03 60.57 73.41 44.20 60.45 71.03 44.68 59.74 70.70 43.37 2 0 14.76-999 ?-999 ?-999 ? CB OCS E 36 mALA.E 63 59.85 72.80 46.25 59.71 72.00 46.83 60.90 75.00 46.53 61.95 74.53 46.95 59.61 74.19 46.66 59.10 74.24 48.09 2 0 13.31-999 ?-999 ?-999 ? C OCS E 36 mARG^E 64 60.81 76.20 45.96 59.90 76.40 45.61 61.68 78.46 46.56 60.53 78.83 46.74 61.96 77.13 45.87 62.35 77.36 44.41 2 0 13.28-999 ?-999 ?-999 ? O OCS E 36 mLYS^E 65 62.74 79.18 46.95 63.62 78.71 46.87 62.18 81.53 46.35 62.60 81.39 45.20 62.59 80.56 47.45 63.90 81.06 48.09 2 0 13.78-999 ?-999 ?-999 ? O OCS E 36 mLEU^E 66 61.38 82.53 46.71 61.04 82.47 47.64 61.92 84.82 46.15 61.81 85.31 47.27 61.06 83.60 45.78 59.56 83.92 45.83 3 0 11.63-999 ?-999 ?-999 ? O OCS E 36 mGLU^E 67 62.77 85.26 45.23 62.63 84.88 44.32 63.67 87.53 44.80 63.57 87.54 43.56 63.82 86.23 45.56 65.23 85.66 45.28 2 0 14.51-999 ?-999 ?-999 ? O OCS E 36 mVAL^E 68 63.69 88.62 45.55 63.73 88.45 46.53 65.03 90.21 44.37 66.05 90.19 45.07 63.67 89.95 44.97 63.29 91.02 46.02 3 0 12.19-999 ?-999 ?-999 ? N OCS D 36 mTHR.E 69 65.06 90.42 43.06 64.18 90.31 42.61 66.03 92.11 41.70 64.99 92.72 41.91 66.29 90.79 42.38 66.68 89.76 41.30 2 0 12.60-999 ?-999 ?-999 ? N OCS D 36 mGLU.E 70 66.99 92.54 40.88 67.79 91.94 40.87 65.78 93.65 38.99 65.28 94.67 38.51 66.88 93.74 40.06 68.23 94.03 39.39 2 0 11.78-999 ?-999 ?-999 ? N OCS D 36 mTYR.E 71 65.42 92.43 38.59 65.91 91.69 39.06 62.97 92.07 38.08 62.01 92.18 37.31 64.40 92.24 37.56 64.77 91.08 36.64 3 0 9.07-999 ?-999 ?-999 ? C OCS D 36 mGLY.E 72 62.82 91.79 39.37 63.68 91.72 39.88 61.54 90.65 41.12 62.25 90.89 42.10 61.50 91.60 39.96-999.99-999.99-999.99 1 0 7.34-999 ?-999 ?-999 ? N OCS D 36 mVAL^E 73 60.74 89.59 41.03 60.05 89.67 40.30 61.20 87.26 40.98 60.62 87.11 39.90 60.84 88.43 41.89 59.53 88.13 42.64 3 0 9.54-999 ?-999 ?-999 ? C OCS D 36 mGLU^E 74 62.18 86.47 41.40 62.59 86.76 42.26 62.77 84.11 41.59 62.82 84.28 42.81 62.61 85.29 40.65 63.92 85.56 39.91 2 0 11.79-999 ?-999 ?-999 ? C OCS D 36 mLEU^E 75 62.84 82.90 41.01 62.78 82.93 40.02 64.46 81.42 42.13 65.34 81.61 41.30 62.99 81.67 41.78 62.40 80.49 41.00 3 0 12.01-999 ?-999 ?-999 ? O OCS E 36 mGLY^E 76 64.70 81.02 43.38 63.88 80.91 43.93 66.24 79.31 44.28 65.81 78.40 43.58 66.06 80.76 43.88-999.99-999.99-999.99 1 0 15.49-999 ?-999 ?-999 ? O OCS E 36 mGLU^E 77 66.86 79.09 45.44 66.98 79.92 45.99 66.14 76.85 46.22 65.15 77.29 46.80 67.31 77.76 45.86 68.29 77.85 47.04 2 0 17.75-999 ?-999 ?-999 ? O OCS E 36 mILE^E 78 66.27 75.57 45.88 67.11 75.35 45.38 65.22 74.46 47.77 66.17 73.93 48.35 65.25 74.61 46.24 65.47 73.21 45.52 3 0 17.09-999 ?-999 ?-999 ? C OCS E 36 mSER.E 79 64.18 74.97 48.44 63.53 75.50 47.89 62.65 74.51 50.49 61.94 75.50 50.79 64.05 74.72 49.89 64.79 75.78 50.71 2 0 17.86-999 ?-999 ?-999 ? O OCS E 36 mPRO.E 80 62.25 73.22 50.68 62.85 72.52 50.30 61.24 73.09 52.92 62.10 72.44 53.51 61.02 72.92 51.42 60.74 71.45 51.05 3 0 17.66-999 ?-999 ?-999 ? O OCS E 36 mGLY.E 81 60.50 74.01 53.53 59.98 74.61 52.91 59.01 74.38 55.35 58.24 74.86 54.54 60.45 74.12 54.97-999.99-999.99-999.99 1 0 19.36-999 ?-999 ?-999 ? O OCS E 36 mASN.E 82 58.64 74.00 56.56 59.21 73.27 56.94 57.22 76.06 56.87 58.12 76.90 56.86 57.51 74.59 57.25 57.91 74.60 58.72 2 0 19.88-999 ?-999 ?-999 ? O OCS E 36 mVAL^E 83 55.95 76.37 56.57 55.33 75.58 56.51 54.51 78.10 57.42 53.83 77.21 57.95 55.54 77.75 56.35 54.99 78.03 54.91 3 0 17.52-999 ?-999 ?-999 ? O OCS E 36 mASP^E 84 54.40 79.39 57.75 55.05 79.99 57.28 52.09 80.10 58.00 51.03 80.11 58.63 53.40 79.85 58.72 53.79 81.17 59.39 2 0 19.04-999 ?-999 ?-999 ? O OCS E 36 mVAL^E 85 52.19 80.37 56.70 53.13 80.42 56.38 51.26 79.86 54.53 52.27 80.10 53.86 51.01 80.57 55.84 50.65 82.07 55.60 3 0 15.96-999 ?-999 ?-999 ? O OCS E 36 mLEU^E 86 50.34 78.96 54.20 49.67 78.78 54.91 49.20 78.87 52.03 48.03 78.81 52.43 50.33 78.31 52.90 50.20 76.79 53.04 3 0 13.04-999 ?-999 ?-999 ? OD2 OCS E 36 mVAL^E 87 49.55 79.39 50.86 50.53 79.30 50.65 48.38 79.19 48.74 49.27 79.06 47.90 48.60 80.04 49.98 49.04 81.48 49.58 3 0 10.14-999 ?-999 ?-999 ? OD2 OCS E 36 mLEU^E 88 47.19 78.61 48.62 46.57 78.77 49.39 46.38 78.73 46.34 45.56 79.63 46.60 46.87 77.80 47.44 45.81 76.75 47.76 3 0 7.33-999 ?-999 ?-999 ? OD2 OCS E 36 mLEU^E 89 46.88 78.55 45.13 47.53 77.78 45.06 45.42 78.65 43.20 45.45 77.44 43.13 46.52 79.39 44.00 47.75 79.68 43.14 3 0 4.34-999 ?-999 ?-999 ? OD2 OCS E 36 mGLY.E 90 44.46 79.39 42.66 44.63 80.37 42.70 43.46 77.75 40.94 42.62 76.89 40.68 43.25 78.75 42.07-999.99-999.99-999.99 1 0 4.50-999 ?-999 ?-999 ? OD1 OCS E 36 mGLY~E 91 44.57 77.85 40.22 45.13 78.65 40.43 44.93 75.41 39.74 44.62 74.47 39.02 44.90 76.84 39.21-999.99-999.99-999.99 1 0 3.02-999 ?-999 ?-999 ? OD2 OCS E 36 mLEU~E 92 45.27 75.23 41.01 45.53 76.07 41.48 43.88 73.25 41.57 43.78 72.03 41.67 45.25 73.92 41.66 45.65 74.03 43.14 3 0 4.72-999 ?-999 ?-999 ? OD2 OCS E 36 mSER~E 93 42.83 74.05 41.41 43.05 75.01 41.23 40.85 73.23 40.14 39.69 72.75 40.08 41.47 73.52 41.49 40.55 74.44 42.29 2 0 7.57-999 ?-999 ?-999 ? OD2 OCS E 36 mMET~E 94 41.60 73.51 39.07 42.51 73.86 39.30 41.13 71.83 37.31 42.09 71.11 37.64 41.12 73.32 37.68 41.97 74.06 36.65 2 0 8.23-999 ?-999 ?-999 ? OD2 OCS E 36 mPRO.E 95 40.06 71.36 36.67 39.33 72.01 36.47 41.17 69.50 35.40 41.54 70.22 34.47 40.03 69.94 36.32 38.65 69.77 35.63 3 0 8.02-999 ?-999 ?-999 ? OD3 OCS A 36 mGLY.E 96 41.71 68.31 35.69 41.36 67.91 36.54 44.06 68.30 34.71 44.96 67.73 34.09 42.71 67.64 34.85-999.99-999.99-999.99 1 0 7.19-999 ?-999 ?-999 ? OD3 OCS A 36 mILE.E 97 44.21 69.49 35.30 43.41 69.75 35.83 45.74 70.93 36.55 46.83 71.44 36.78 45.41 70.33 35.19 45.24 71.43 34.12 3 0 8.82-999 ?-999 ?-999 ? OD3 OCS E 36 mGLY.E 98 44.78 70.83 37.46 43.89 70.56 37.10 45.40 69.82 39.55 45.71 68.80 38.91 45.03 71.10 38.85-999.99-999.99-999.99 1 0 7.22-999 ?-999 ?-999 ? OD2 OCS E 36 mSER.E 99 45.37 69.86 40.88 45.01 70.71 41.26 44.69 68.04 42.37 43.68 68.71 42.67 45.84 68.70 41.66 46.89 69.16 42.67 2 0 9.30-999 ?-999 ?-999 ? OD2 OCS E 36 mASP~E 100 44.82 66.75 42.62 45.65 66.33 42.27 43.72 66.48 44.83 44.74 66.92 45.44 43.78 66.04 43.36 43.90 64.53 43.13 2 0 12.70-999 ?-999 ?-999 ? OD2 OCS E 36 mILE~E 101 42.53 66.40 45.40 41.83 65.92 44.85 43.08 66.23 47.81 43.54 66.84 48.77 42.29 66.98 46.72 40.75 67.04 46.99 3 0 13.67-999 ?-999 ?-999 ? OD2 OCS E 36 mGLU~E 102 43.27 64.92 47.65 42.80 64.51 46.86 45.56 64.64 48.57 46.19 64.78 49.63 44.11 64.17 48.60 44.01 62.64 48.42 2 0 16.34-999 ?-999 ?-999 ? OD2 OCS E 36 mASP~E 103 46.08 64.90 47.37 45.48 64.68 46.60 47.56 66.89 47.84 48.62 67.31 48.33 47.43 65.48 47.24 47.86 65.52 45.78 2 0 14.14-999 ?-999 ?-999 ? OD2 OCS E 36 mVAL~E 104 46.48 67.66 47.78 45.69 67.25 47.33 46.51 68.92 49.88 47.28 69.63 50.55 46.51 69.01 48.35 45.32 69.87 47.83 3 0 12.01-999 ?-999 ?-999 ? OD2 OCS E 36 mLYS~E 105 45.68 68.03 50.42 45.11 67.55 49.75 46.94 67.35 52.43 47.35 67.80 53.51 45.60 67.79 51.85 44.57 66.71 52.17 2 0 15.47-999 ?-999 ?-999 ? OD2 OCS E 36 mLYS~E 106 47.62 66.47 51.71 47.21 66.22 50.83 49.86 67.11 52.18 50.74 67.17 53.03 48.88 65.96 52.20 49.38 64.76 51.40 2 0 16.87-999 ?-999 ?-999 ? OD2 OCS E 36 mLEU~E 107 49.70 68.03 51.21 49.00 67.78 50.54 50.30 70.17 52.40 51.28 70.58 53.04 50.50 69.28 51.17 50.29 70.09 49.87 3 0 14.16-999 ?-999 ?-999 ? OD2 OCS E 36 mVAL~E 108 49.06 70.45 52.78 48.33 70.10 52.19 49.35 70.51 55.27 49.90 71.14 56.17 48.85 71.23 53.99 47.45 71.94 54.11 3 0 15.33-999 ?-999 ?-999 ? OD2 OCS E 36 mGLU~E 109 49.22 69.18 55.30 48.69 68.80 54.54 51.35 68.48 56.36 51.98 68.54 57.43 49.82 68.37 56.36 49.39 66.89 56.23 2 0 18.83-999 ?-999 ?-999 ? OD2 OCS E 36 mASP~E 110 51.95 68.48 55.17 51.33 68.48 54.38 53.98 69.86 55.39 54.91 69.97 56.21 53.42 68.49 55.08 53.93 68.04 53.70 2 0 18.47-999 ?-999 ?-999 ? OD2 OCS E 36 mALA~E 111 53.42 70.89 54.74 52.55 70.66 54.31 53.59 73.20 55.75 54.31 74.14 56.06 54.04 72.22 54.67 53.84 72.84 53.29 2 0 16.79-999 ?-999 ?-999 ? OD2 OCS E 36 mLEU^E 112 52.43 72.97 56.34 52.01 72.08 56.15 52.03 73.70 58.70 51.43 72.75 59.20 51.87 74.00 57.20 50.42 74.30 56.80 3 0 17.94-999 ?-999 ?-999 ? OD2 OCS E 36 mGLU^E 113 52.82 74.53 59.39 53.19 75.27 58.83 51.82 74.15 61.60 50.80 74.74 61.26 53.11 74.37 60.83 53.78 75.63 61.40 2 0 21.64-999 ?-999 ?-999 ? OD2 OCS E 36 mGLU^E 114 51.87 73.36 62.67 52.73 72.89 62.84 50.24 74.67 63.88 51.08 75.51 64.23 50.67 73.25 63.49 50.89 72.36 64.72 2 0 23.95-999 ?-999 ?-999 ? OD2 OCS E 36 mGLY^E 115 48.95 74.96 63.74 48.39 74.22 63.40 48.68 77.37 63.04 48.33 78.52 63.26 48.45 76.29 64.09-999.99-999.99-999.99 1 0 23.99-999 ?-999 ?-999 ? OD2 OCS E 36 mGLY^E 116 49.27 77.00 61.90 49.56 76.04 61.88 48.19 78.20 60.03 47.12 77.66 60.35 49.47 77.93 60.79-999.99-999.99-999.99 1 0 20.72-999 ?-999 ?-999 ? OD2 OCS E 36 mGLU^E 117 48.26 79.06 59.01 49.18 79.40 58.80 47.06 79.00 56.83 48.06 79.15 56.10 47.07 79.44 58.30 46.76 80.94 58.46 2 0 18.24-999 ?-999 ?-999 ? OD2 OCS E 36 mLEU^E 118 45.92 78.48 56.42 45.22 78.38 57.13 44.85 79.13 54.31 43.75 79.49 54.74 45.70 78.08 55.04 45.06 76.71 54.93 3 0 15.01-999 ?-999 ?-999 ? OD2 OCS E 36 mMET^E 119 45.40 79.62 53.21 46.29 79.22 52.98 44.60 80.18 50.95 45.31 79.27 50.46 44.77 80.64 52.41 45.56 81.94 52.46 2 0 12.92-999 ?-999 ?-999 ? OD2 OCS E 36 mGLY^E 120 43.67 80.84 50.27 43.08 81.43 50.83 43.56 82.06 48.14 42.99 83.01 48.65 43.55 80.70 48.82-999.99-999.99-999.99 1 0 9.85-999 ?-999 ?-999 ? OD1 OCS E 36 mLEU^E 121 44.24 82.17 47.01 44.81 81.38 46.78 43.69 82.86 44.82 44.40 82.10 44.16 44.15 83.35 46.17 45.51 84.01 45.93 3 0 7.94-999 ?-999 ?-999 ? OD1 OCS E 36 mCYH^E 122 42.55 83.32 44.36 42.07 83.98 44.94 41.40 83.98 42.30 41.24 85.12 42.79 42.07 82.86 43.09 41.13 81.67 43.28 2 0 6.65-999 ?-999 ?-999 ? OD1 OCS E 36 mTYR^E 123 41.08 83.66 41.05 41.42 82.76 40.76 39.00 83.82 39.84 38.92 82.56 39.76 40.30 84.51 40.18 41.08 84.93 38.92 3 0 5.57-999 ?-999 ?-999 ? O2 SO4 D 704 mMET.E 124 37.97 84.65 39.65 38.18 85.59 39.90 36.00 83.17 40.04 35.26 82.29 39.57 36.67 84.22 39.13 36.78 83.73 37.67 2 0 -5.09-999 ?-999 ?-999 ? O2 SO4 D 704s mASP~E 125 36.27 83.27 41.34 36.95 83.96 41.57 35.95 80.95 42.13 35.12 80.11 42.46 35.63 82.43 42.32 34.10 82.66 42.31 2 0 8.28-999 ?-999 ?-999 ? O1 SO4 D 704 mMET~E 126 37.16 80.64 41.67 37.78 81.42 41.61 37.33 78.26 42.40 36.81 77.15 42.18 37.50 79.24 41.29 38.93 79.14 40.82 2 0 -7.05-999 ?-999 ?-999 ? O1 SO4 D 704s mPHE~E 127 37.82 78.61 43.58 38.20 79.53 43.63 36.33 77.37 45.13 35.97 76.20 45.34 37.78 77.66 44.70 38.61 78.15 45.90 3 0 10.64-999 ?-999 ?-999 ? OD1 OCS E 36 mALA~E 128 35.48 78.40 45.26 35.87 79.30 45.07 33.42 77.26 44.58 32.79 76.24 44.90 34.09 78.17 45.64 33.30 79.49 45.81 2 0 12.06-999 ?-999 ?-999 ? O2 SO4 B 702 mARG~E 129 33.64 77.61 43.32 34.26 78.38 43.22 33.45 75.42 42.09 32.66 74.58 41.68 33.01 76.88 42.20 33.25 77.64 40.89 2 0 8.45-999 ?-999 ?-999 ? O2 SO4 B 702 mALA~E 130 34.69 75.13 42.46 35.24 75.92 42.71 34.70 72.95 43.68 34.99 71.76 43.76 35.21 73.77 42.49 36.76 73.79 42.49 2 0 9.07-999 ?-999 ?-999 ? O2 SO4 B 702 mGLY~E 131 33.99 73.58 44.64 33.81 74.55 44.46 34.56 72.91 46.99 34.33 72.27 48.06 33.54 72.88 45.84-999.99-999.99-999.99 1 0 12.35-999 ?-999 ?-999 ? O2 SO4 B 702 mTRP~E 132 35.67 73.62 46.79 35.65 74.20 45.97 36.60 74.18 49.07 37.34 73.87 50.04 36.83 73.52 47.71 38.12 74.03 47.07 3 0 13.83-999 ?-999 ?-999 ? OD2 OCS E 36 mTYR~E 133 35.60 75.06 49.17 35.15 75.31 48.31 34.65 74.52 51.39 34.69 74.64 52.62 35.22 75.60 50.50 34.21 76.75 50.45 3 0 16.29-999 ?-999 ?-999 ? OD2 OCS E 36 mGLU~E 134 34.06 73.49 50.79 34.02 73.57 49.79 34.55 71.24 51.69 34.43 70.43 52.60 33.53 72.35 51.53 32.26 71.81 50.88 2 0 18.02-999 ?-999 ?-999 ? O2 SO4 B 702 mLEU~E 135 35.54 71.20 50.81 35.54 71.96 50.16 37.77 70.45 51.67 38.47 69.53 52.12 36.55 70.13 50.83 36.99 69.75 49.42 3 0 17.15-999 ?-999 ?-999 ? OD2 OCS E 36 mLEU~E 136 38.03 71.74 51.85 37.39 72.35 51.38 38.68 73.20 53.72 37.57 73.75 53.62 39.16 72.22 52.66 40.25 72.87 51.78 3 0 16.07-999 ?-999 ?-999 ? OD2 OCS E 36 mASP.E 137 39.53 73.44 54.71 40.36 72.89 54.68 40.15 75.64 55.60 41.13 75.78 56.31 39.25 74.42 55.76 39.40 73.78 57.14 2 0 18.01-999 ?-999 ?-999 ? OD2 OCS E 36 mPHE.E 138 39.83 76.52 54.64 39.03 76.25 54.09 40.38 78.69 55.60 39.27 78.79 56.12 40.58 77.75 54.42 40.09 78.52 53.19 3 0 15.91-999 ?-999 ?-999 ? OD2 OCS E 36 mASP.E 139 41.44 79.40 55.98 42.30 79.13 55.55 40.89 81.79 56.33 40.17 82.59 56.95 41.31 80.48 56.96 42.61 80.64 57.72 2 0 18.17-999 ?-999 ?-999 ? OD2 OCS E 36 mCYH^E 140 41.36 82.04 55.11 41.92 81.29 54.75 41.15 82.94 52.90 42.00 82.15 52.49 41.08 83.28 54.37 42.12 84.36 54.71 2 0 16.24-999 ?-999 ?-999 ? OD1 OCS E 36 mVAL^E 141 40.24 83.51 52.10 39.50 83.98 52.57 40.23 84.83 50.11 39.40 85.63 50.59 40.36 83.42 50.66 39.29 82.51 50.02 3 0 13.33-999 ?-999 ?-999 ? OD1 OCS E 36 mILE^E 142 41.06 85.15 49.12 41.73 84.44 48.91 40.71 86.09 46.97 41.51 85.40 46.32 40.99 86.43 48.42 42.33 87.15 48.50 3 0 12.49-999 ?-999 ?-999 ? OD1 OCS E 36 mASN^E 143 39.58 86.58 46.47 39.07 87.20 47.07 39.00 87.53 44.32 38.47 88.53 44.82 39.13 86.25 45.14 37.78 85.57 45.21 2 0 10.71-999 ?-999 ?-999 ? O2 SO4 D 704 mALA^E 144 39.48 87.51 43.09 39.91 86.65 42.81 38.67 88.34 40.94 38.97 87.30 40.33 39.35 88.69 42.24 40.69 89.27 41.97 2 0 9.16-999 ?-999 ?-999 ? O2 SO4 D 704 mASP^E 145 37.80 89.24 40.48 37.60 89.98 41.12 37.84 90.10 38.20 38.23 91.18 38.60 37.19 89.13 39.15 35.68 89.41 39.24 2 0 7.55-999 ?-999 ?-999 ? O2 SO4 D 704 mILE^E 146 37.93 89.70 36.94 37.46 88.84 36.76 37.67 90.67 34.77 36.98 89.75 34.31 38.64 90.44 35.91 39.79 89.56 35.26 3 0 7.26-999 ?-999 ?-999 ? O2 SO4 D 704 mASP^E 147 37.63 91.90 34.28 38.08 92.61 34.83 37.62 93.32 32.34 38.26 94.14 33.00 36.96 92.13 33.04 35.49 92.35 33.29 2 0 9.03-999 ?-999 ?-999 ? O3 SO4 D 704 mGLY^E 148 37.44 93.45 31.03 36.89 92.76 30.57 37.64 94.78 28.97 36.58 94.32 28.54 38.05 94.57 30.39-999.99-999.99-999.99 1 0 11.99-999 ?-999 ?-999 ? O3 SO4 D 704 mTYR^E 149 38.51 95.47 28.23 39.38 95.64 28.70 39.49 95.90 26.05 40.60 96.08 26.57 38.24 95.94 26.88 37.79 97.42 26.89 3 0 14.51-999 ?-999 ?-999 ? O4 SO4 D 704 mVAL^E 150 39.29 95.68 24.76 38.35 95.42 24.54 40.02 97.05 22.94 38.85 97.25 22.56 40.35 95.82 23.77 40.41 94.56 22.86 3 0 15.95-999 ?-999 ?-999 ? O4 SO4 D 704 mLEU^E 151 41.04 97.86 22.66 41.91 97.57 23.06 41.92 99.03 20.74 42.99 98.42 20.90 40.89 99.07 21.84 41.09 100.34 22.68 3 0 18.11-999 ?-999 ?-999 ? OD1 OCS D 36 mARG.E 152 41.60 99.68 19.61 40.69 100.09 19.59 42.68 101.19 17.96 41.72 101.99 18.01 42.55 99.76 18.52 42.23 98.71 17.43 2 0 19.80-999 ?-999 ?-999 ? OD1 OCS D 36 mGLY.E 153 43.87 101.50 17.45 44.55 100.77 17.54 45.45 102.77 16.02 45.61 102.02 15.06 44.14 102.78 16.80-999.99-999.99-999.99 1 0 21.12-999 ?-999 ?-999 ? OD1 OCS D 36