HEADER UNKNOWN FUNCTION 20-SEP-10 3OWR COMPND UNCHARACTERIZED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; SOURCE 3 ORGANISM_TAXID: 272559; SOURCE 4 STRAIN: NCTC 9343; SOURCE 5 GENE: BF4250; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 142 8 HET MSE B 142 8 HET MSE C 142 8 HET MSE D 142 8 HET PEG A 166 7 HET PO4 B 160 5 HET PO4 B 162 5 HET PG4 B 164 13 HET PO4 C 161 5 HET PEG C 165 7 HET PO4 D 163 5 SITE 1 AC1 4 THR A 85 ILE A 86 LYS A 159 HOH A 295 SITE 1 AC2 8 GLU A 64 LYS A 65 GLU A 66 LYS B 65 SITE 1 AC3 8 GLU B 36 SER B 102 SER B 113 THR B 114 SITE 1 AC4 9 HOH A 266 SER B 50 ASP B 52 GLY B 91 SITE 1 AC5 7 GLU C 64 LYS C 65 GLU C 66 HOH C 315 SITE 1 AC6 3 ILE C 86 LYS C 159 HOH C 430 SITE 1 AC7 8 GLU D 36 SER D 102 SER D 113 THR D 114 mALA.A 33 65.92 24.14 32.82 66.36 24.24 33.71 63.96 23.16 31.59 62.87 23.66 31.28 65.25 23.98 31.48 66.21 23.35 30.46 2 0 36.97-999 ?-999 ?-999 ? O4 PEG A 166 mTYR.A 34 64.09 21.91 32.04 65.04 21.61 32.08 62.29 21.53 33.74 61.25 21.00 34.16 62.95 21.05 32.43 63.43 19.60 32.62 3 0 38.07-999 ?-999 ?-999 ? O4 PEG A 166 mGLU.A 35 62.94 22.49 34.41 63.79 22.78 33.97 61.52 24.25 35.41 61.08 24.86 36.36 62.45 23.08 35.65 63.64 23.58 36.51 2 0 37.89-999 ?-999 ?-999 ? O4 PEG A 166 mGLU.A 36 61.21 24.60 34.15 61.47 23.95 33.44 59.01 25.75 33.95 58.46 24.82 33.38 60.53 25.89 33.93 61.04 26.55 32.65 2 0 34.09-999 ?-999 ?-999 ? O4 PEG A 166 mALA.A 37 58.35 26.67 34.67 58.96 27.37 35.05 56.41 28.08 34.63 55.70 28.67 35.47 56.91 26.67 34.88 56.58 26.24 36.33 2 0 32.30-999 ?-999 ?-999 ? O4 PEG A 166 mGLU.A 38 56.79 28.64 33.49 57.26 28.02 32.86 55.38 30.20 32.27 55.14 29.33 31.43 56.54 30.05 33.20 57.77 30.70 32.55 2 0 28.91-999 ?-999 ?-999 ? O4 PEG A 166 mILE^A 39 54.62 31.29 32.42 54.76 31.75 33.30 54.48 32.59 30.44 55.26 33.45 30.87 53.67 31.74 31.39 52.50 32.53 31.98 3 0 25.38-999 ?-999 ?-999 ? O4 PEG A 166 mTHR^A 40 54.34 32.33 29.14 53.68 31.61 28.92 54.22 33.97 27.24 54.73 34.85 26.54 55.10 33.07 28.13 55.88 32.09 27.23 2 0 23.39-999 ?-999 ?-999 ? O4 PEG A 166 mLYS^A 41 52.90 33.76 27.28 52.62 33.04 27.91 50.58 34.42 27.07 50.17 33.36 27.56 51.97 34.51 26.47 51.94 33.94 25.05 2 0 19.94-999 ?-999 ?-999 ? O4 PEG A 166 mVAL^A 42 49.84 35.50 26.99 50.32 36.31 26.65 47.72 36.09 26.20 47.96 37.24 25.85 48.44 35.51 27.38 48.17 36.36 28.65 3 0 18.28-999 ?-999 ?-999 ? O4 PEG A 166 mGLY^A 43 46.85 35.29 25.57 46.72 34.40 26.02 44.64 35.54 24.51 44.15 35.02 25.52 46.14 35.69 24.36-999.99-999.99-999.99 1 0 15.71-999 ?-999 ?-999 ? C4 PEG A 166 mALA^A 44 43.90 36.00 23.50 44.44 36.40 22.76 41.96 35.85 22.07 42.60 36.40 21.16 42.44 35.90 23.50 41.77 37.10 24.24 2 0 14.28-999 ?-999 ?-999 ? C4 PEG A 166 mTYR^A 45 40.81 35.20 21.90 40.41 34.85 22.74 38.69 34.80 20.74 38.20 34.52 21.84 40.20 35.03 20.56 40.83 33.88 19.77 3 0 13.83-999 ?-999 ?-999 ? C4 PEG A 166 mHIS^A 46 37.97 34.97 19.65 38.50 35.24 18.85 36.19 33.92 18.47 36.45 34.29 17.34 36.54 34.78 19.65 35.86 36.14 19.55 3 0 14.50-999 ?-999 ?-999 ? C4 PEG A 166 mARG^A 47 35.62 32.74 18.75 35.57 32.53 19.72 33.59 31.95 17.65 32.94 32.13 18.67 35.11 31.86 17.70 35.54 30.43 17.99 2 0 17.40-999 ?-999 ?-999 ? C4 PEG A 166 mPHE^A 48 33.02 31.86 16.46 33.64 31.60 15.72 31.17 31.56 14.94 32.01 31.43 14.03 31.58 32.12 16.28 31.32 33.64 16.36 3 0 18.62-999 ?-999 ?-999 ? C4 PEG A 166 mTYR^A 49 29.91 31.19 14.80 29.34 31.28 15.61 29.35 31.78 12.51 28.75 32.82 12.76 29.44 30.68 13.53 28.08 30.02 13.70 3 0 21.17-999 ?-999 ?-999 ? C4 PEG A 166 mSER^A 50 29.97 31.57 11.35 30.37 30.66 11.26 28.71 32.78 9.62 28.48 33.81 8.99 30.04 32.62 10.34 31.12 32.32 9.31 2 0 19.97-999 ?-999 ?-999 ? C4 PEG A 166 mGLY^A 51 27.86 31.75 9.70 28.15 31.05 10.36 26.81 30.84 7.62 25.83 30.55 6.95 26.64 31.65 8.90-999.99-999.99-999.99 1 0 23.14-999 ?-999 ?-999 ? C4 PEG A 166 mASP^A 52 28.05 30.51 7.25 28.77 30.89 7.84 28.30 28.21 6.47 28.56 27.84 7.64 28.33 29.68 6.08 29.72 29.92 5.52 2 0 24.69-999 ?-999 ?-999 ? C4 PEG A 166 mLYS^A 53 28.07 27.38 5.46 27.80 27.82 4.61 29.27 25.46 4.64 29.43 26.02 3.53 28.22 25.95 5.61 26.88 25.25 5.39 2 0 27.83-999 ?-999 ?-999 ? C4 PEG A 166 mASP.A 54 30.01 24.44 5.07 29.74 24.06 5.96 30.63 23.42 2.94 29.59 22.75 2.84 31.12 23.93 4.30 31.83 22.78 5.03 2 0 28.86-999 ?-999 ?-999 ? C4 PEG A 166 mALA.A 55 31.41 23.71 1.90 32.27 24.14 2.16 30.94 21.91 0.23 30.24 21.50 -0.68 31.01 23.40 0.52 31.98 24.06 -0.48 2 0 31.09-999 ?-999 ?-999 ? C4 PEG A 166 mILE.A 56 31.72 21.12 0.95 32.26 21.60 1.64 30.86 18.95 1.77 30.03 18.11 1.38 31.75 19.68 0.76 33.17 19.17 0.89 3 0 33.81-999 ?-999 ?-999 ? C4 PEG A 166 mTHR.A 57 31.00 19.27 3.06 31.59 20.06 3.23 29.03 19.12 4.64 28.24 18.43 5.28 30.33 18.50 4.10 31.26 18.28 5.30 2 0 33.87-999 ?-999 ?-999 ? C4 PEG A 166 mGLY.A 58 28.83 20.42 4.42 29.53 20.84 3.85 27.80 21.57 6.43 26.86 22.14 7.00 27.66 21.12 4.97-999.99-999.99-999.99 1 0 32.26-999 ?-999 ?-999 ? C4 PEG A 166 mGLU.A 59 28.95 21.27 7.03 29.62 20.82 6.43 29.22 23.11 8.63 29.79 23.85 7.79 29.20 21.59 8.44 30.49 20.92 8.92 2 0 30.17-999 ?-999 ?-999 ? C4 PEG A 166 mASN^A 60 28.58 23.57 9.70 28.12 22.85 10.23 29.98 25.47 10.28 30.72 24.90 11.08 28.56 24.98 10.07 27.75 25.19 11.35 2 0 27.08-999 ?-999 ?-999 ? C4 PEG A 166 mILE^A 61 30.35 26.53 9.58 29.60 26.93 9.04 31.93 27.98 10.81 31.11 28.84 11.10 31.72 27.06 9.61 32.09 27.78 8.32 3 0 24.06-999 ?-999 ?-999 ? C4 PEG A 166 mVAL^A 62 33.02 27.74 11.52 33.55 26.95 11.22 34.51 29.53 12.22 35.59 29.09 11.84 33.40 28.59 12.65 33.83 27.74 13.84 3 0 21.36-999 ?-999 ?-999 ? C4 PEG A 166 mALA^A 63 34.24 30.82 12.30 33.29 31.03 12.53 35.95 32.11 13.39 35.29 32.12 14.45 35.25 31.83 12.06 34.60 33.12 11.50 2 0 17.87-999 ?-999 ?-999 ? C4 PEG A 166 mGLU^A 64 37.27 32.36 13.34 37.64 32.37 12.41 38.76 33.95 14.39 39.45 34.17 13.39 38.08 32.60 14.54 39.13 31.50 14.73 2 0 -15.98-999 ?-999 ?-999 ? C4 PEG A 166smLYS^A 65 38.51 34.85 15.33 37.88 34.54 16.04 40.02 36.30 16.56 39.55 36.29 17.68 39.11 36.18 15.34 38.00 37.24 15.41 2 0 -12.22-999 ?-999 ?-999 ? C4 PEG A 166smGLU^A 66 41.33 36.41 16.31 41.59 36.32 15.35 42.23 38.07 17.80 42.16 38.98 16.99 42.29 36.62 17.36 43.69 36.32 16.86 2 0 -11.71-999 ?-999 ?-999 ? C4 PEG A 166smLEU.A 67 42.23 38.31 19.10 42.22 37.49 19.67 43.68 40.23 19.62 44.66 39.47 19.81 42.26 39.70 19.59 41.60 39.83 20.99 3 0 9.18-999 ?-999 ?-999 ? C4 PEG A 166 mASP^A 68 43.83 41.53 19.36 42.98 42.00 19.10 45.51 42.20 20.95 44.64 42.19 21.80 45.13 42.19 19.47 45.08 43.60 18.92 2 0 7.75-999 ?-999 ?-999 ? O4 PEG A 166 mARG^A 69 46.81 42.19 21.25 47.43 42.29 20.47 48.54 42.73 22.93 49.40 42.83 22.03 47.23 42.04 22.64 47.37 40.54 22.99 2 0 10.42-999 ?-999 ?-999 ? O4 PEG A 166 mTHR^A 70 48.69 43.17 24.18 47.83 43.31 24.66 50.02 42.58 26.05 48.96 42.30 26.62 50.00 43.41 24.78 50.24 44.89 25.05 2 0 12.63-999 ?-999 ?-999 ? O4 PEG A 166 mASN^A 71 51.19 42.13 26.47 51.96 42.32 25.85 52.33 42.14 28.62 53.29 42.76 28.13 51.34 41.42 27.73 51.89 39.99 27.52 2 0 16.30-999 ?-999 ?-999 ? O4 PEG A 166 mASN^A 72 52.13 42.00 29.92 51.22 41.68 30.18 53.31 41.08 31.79 52.49 40.88 32.69 53.18 42.29 30.87 52.87 43.60 31.63 2 0 19.09-999 ?-999 ?-999 ? C1 PEG A 166 mILE^A 73 54.31 40.25 31.51 54.89 40.56 30.76 55.63 39.28 33.26 56.76 39.54 32.89 54.52 39.00 32.25 54.85 37.84 31.31 3 0 22.33-999 ?-999 ?-999 ? O4 PEG A 166 mASP^A 74 55.25 39.32 34.54 54.30 39.07 34.69 56.41 38.44 36.48 55.73 38.22 37.49 56.18 39.69 35.62 55.57 40.84 36.42 2 0 25.10-999 ?-999 ?-999 ? C1 PEG A 166 mSER~A 75 57.38 37.63 36.06 57.90 38.01 35.29 58.02 36.38 38.13 57.57 35.55 38.94 57.64 36.32 36.66 58.75 35.58 35.90 2 0 28.32-999 ?-999 ?-999 ? C1 PEG A 166 mGLU~A 76 58.85 37.36 38.49 59.10 37.98 37.76 58.21 37.84 40.86 58.36 37.65 42.08 59.33 37.46 39.88 60.56 38.37 39.99 2 0 30.79-999 ?-999 ?-999 ? C1 PEG A 166 mHIS~A 77 57.11 38.36 40.33 57.15 38.50 39.34 54.76 37.77 40.92 53.68 37.96 41.53 55.95 38.69 41.16 55.57 40.16 41.02 3 0 29.19-999 ?-999 ?-999 ? C1 PEG A 166 mGLY.A 78 54.94 36.75 40.08 55.84 36.76 39.63 52.65 36.28 39.17 51.56 35.75 39.39 53.92 35.74 39.83-999.99-999.99-999.99 1 0 28.68-999 ?-999 ?-999 ? C1 PEG A 166 mVAL^A 79 52.80 37.31 38.36 53.75 37.59 38.23 51.89 38.08 36.19 52.95 38.50 35.77 51.66 37.97 37.71 51.45 39.39 38.28 3 0 24.94-999 ?-999 ?-999 ? C1 PEG A 166 mALA^A 80 50.88 37.71 35.42 50.13 37.30 35.93 49.63 38.70 33.63 48.53 38.32 33.99 50.86 37.88 33.96 50.81 36.56 33.28 2 0 22.08-999 ?-999 ?-999 ? C1 PEG A 166 mTHR^A 81 49.83 39.85 32.98 50.78 40.06 32.77 48.65 40.91 31.13 49.65 40.84 30.42 48.71 40.69 32.63 48.72 42.07 33.31 2 0 18.54-999 ?-999 ?-999 ? C1 PEG A 166 mALA^A 82 47.44 41.15 30.65 46.71 41.11 31.34 46.21 42.53 29.03 45.30 42.67 29.85 47.24 41.44 29.22 46.82 40.20 28.47 2 0 15.21-999 ?-999 ?-999 ? C1 PEG A 166 mVAL^A 83 46.39 43.32 27.97 47.29 43.22 27.55 45.04 43.77 26.06 45.94 43.68 25.19 45.35 44.24 27.48 45.82 45.70 27.39 3 0 11.50-999 ?-999 ?-999 ? C1 PEG A 166 mPHE^A 84 43.78 43.44 25.84 43.17 43.54 26.62 42.56 44.09 23.90 41.81 44.82 24.54 43.33 42.98 24.57 42.40 41.79 24.72 3 0 9.57-999 ?-999 ?-999 ? O2 PEG A 166 mTHR^A 85 42.73 44.19 22.59 43.42 43.58 22.21 41.20 44.34 20.75 41.78 43.51 20.04 41.95 45.13 21.80 42.84 46.18 21.15 2 0 -5.88-999 ?-999 ?-999 ? O2 PEG A 166smILE.A 86 39.90 44.61 20.67 39.59 45.32 21.30 39.28 44.57 18.38 39.10 45.78 18.22 39.04 43.92 19.73 37.55 44.04 20.06 3 0 -5.75-999 ?-999 ?-999 ? C4 PEG A 166smPRO.A 87 39.69 43.77 17.40 39.84 42.81 17.65 38.62 44.89 15.46 37.52 44.53 15.85 39.90 44.34 16.08 40.42 43.15 15.25 3 0 4.03-999 ?-999 ?-999 ? C4 PEG A 166 mALA.A 88 38.79 45.75 14.47 39.75 45.95 14.27 36.81 45.28 13.10 37.33 44.27 12.64 37.67 46.35 13.76 38.18 47.35 12.69 2 0 4.60-999 ?-999 ?-999 ? C4 PEG A 166 mALA.A 89 35.49 45.54 13.04 35.20 46.34 13.56 35.10 44.55 10.84 35.72 45.47 10.28 34.58 44.71 12.27 33.14 45.29 12.28 2 0 8.36-999 ?-999 ?-999 ? C4 PEG A 166 mGLY.A 90 34.90 43.35 10.31 34.46 42.71 10.93 35.00 41.58 8.59 35.02 40.72 9.45 35.28 43.02 8.94-999.99-999.99-999.99 1 0 10.71-999 ?-999 ?-999 ? C4 PEG A 166 mGLY.A 91 34.78 41.31 7.30 34.84 42.11 6.70 33.29 39.42 7.60 32.31 40.14 7.80 34.48 39.96 6.84-999.99-999.99-999.99 1 0 14.19-999 ?-999 ?-999 ? C4 PEG A 166 mLYS.A 92 33.38 38.18 8.06 34.24 37.72 7.85 32.17 38.09 10.28 31.16 37.86 10.96 32.27 37.57 8.83 32.39 36.05 8.78 2 0 15.68-999 ?-999 ?-999 ? C4 PEG A 166 mPHE.A 93 33.21 38.80 10.73 33.96 38.85 10.07 32.54 40.78 11.93 33.18 41.84 11.91 33.24 39.44 12.04 34.67 39.60 12.52 3 0 12.47-999 ?-999 ?-999 ? C4 PEG A 166 mTHR~A 94 31.23 40.72 11.84 30.86 39.80 11.95 30.35 42.69 12.86 30.76 42.26 13.92 30.41 41.88 11.60 28.99 41.48 11.22 2 0 13.20-999 ?-999 ?-999 ? C4 PEG A 166 mGLU~A 95 29.82 43.90 12.73 29.57 44.17 11.81 28.74 44.06 14.94 29.01 44.16 16.15 29.65 44.73 13.90 29.11 46.10 13.48 2 0 11.85-999 ?-999 ?-999 ? C3 PEG A 166 mALA~A 96 27.69 43.39 14.47 27.60 43.43 13.47 27.54 41.60 16.14 27.33 41.45 17.36 26.78 42.66 15.32 25.59 42.01 14.48 2 0 15.02-999 ?-999 ?-999 ? C3 PEG A 166 mGLU~A 97 28.45 40.88 15.47 28.52 41.11 14.50 30.26 40.46 17.11 30.45 39.96 18.23 29.24 39.86 16.15 29.96 38.99 15.12 2 0 14.38-999 ?-999 ?-999 ? C4 PEG A 166 mARG~A 98 30.95 41.50 16.65 30.77 41.72 15.69 31.26 42.70 18.82 31.91 42.67 19.86 31.89 42.24 17.50 32.42 43.45 16.74 2 0 10.90-999 ?-999 ?-999 ? C4 PEG A 166 mALA~A 99 30.00 43.14 18.75 29.63 43.16 17.82 29.01 42.44 20.96 28.67 42.71 22.11 29.24 43.56 19.94 27.89 44.18 19.56 2 0 12.67-999 ?-999 ?-999 ? C2 PEG A 166 mLYS~A 100 29.22 41.19 20.55 29.52 41.10 19.60 30.25 39.77 22.34 30.14 39.02 23.30 29.02 40.07 21.48 28.61 38.82 20.71 2 0 15.18-999 ?-999 ?-999 ? C3 PEG A 166 mVAL~A 101 31.40 40.35 22.01 31.34 40.98 21.23 32.71 41.01 23.94 32.56 42.22 23.82 32.64 40.10 22.73 33.89 40.36 21.86 3 0 13.07-999 ?-999 ?-999 ? O2 PEG A 166 mSER~A 102 32.92 40.43 25.11 33.01 39.43 25.09 33.85 40.52 27.37 34.15 39.31 27.31 33.02 41.22 26.32 31.63 41.60 26.88 2 0 13.77-999 ?-999 ?-999 ? C2 PEG A 166 mLEU~A 103 34.28 41.32 28.31 33.96 42.26 28.22 34.42 39.79 30.23 35.07 38.91 30.81 35.14 40.85 29.37 35.56 42.06 30.20 3 0 15.08-999 ?-999 ?-999 ? O2 PEG A 166 mSER~A 104 33.09 39.85 30.27 32.72 40.62 29.75 32.09 37.51 30.36 31.56 36.60 31.01 32.26 38.90 31.01 30.84 39.51 31.21 2 0 18.49-999 ?-999 ?-999 ? C2 PEG A 166 mASN~A 105 32.51 37.37 29.10 32.93 38.19 28.72 33.53 35.88 27.38 33.33 35.45 26.23 32.36 36.11 28.34 31.02 36.11 27.56 2 0 18.66-999 ?-999 ?-999 ? O2 PEG A 166 mLEU~A 106 34.75 36.15 27.85 34.76 36.34 28.83 36.68 34.85 27.07 36.71 34.16 28.08 35.94 36.18 27.06 36.86 37.30 27.60 3 0 16.64-999 ?-999 ?-999 ? O2 PEG A 166 mVAL^A 107 37.25 34.47 25.93 37.07 35.09 25.17 39.53 33.69 25.91 39.99 34.42 25.04 38.07 33.25 25.85 37.83 32.46 24.55 3 0 17.93-999 ?-999 ?-999 ? C4 PEG A 166 mVAL^A 108 40.23 33.23 26.94 39.69 32.65 27.55 42.41 32.28 27.01 41.90 31.20 27.28 41.63 33.56 27.17 41.84 34.18 28.58 3 0 18.19-999 ?-999 ?-999 ? C4 PEG A 166 mTYR^A 109 43.64 32.39 26.54 43.87 33.32 26.23 45.94 31.70 26.85 46.21 32.92 26.87 44.54 31.24 26.48 44.55 30.59 25.08 3 0 20.06-999 ?-999 ?-999 ? C4 PEG A 166 mVAL^A 110 46.80 30.74 27.13 46.42 29.82 27.13 49.11 30.11 26.64 48.70 29.09 26.15 48.19 31.04 27.41 48.53 30.89 28.93 3 0 21.64-999 ?-999 ?-999 ? C4 PEG A 166 mASN^A 111 50.37 30.51 26.54 50.51 31.49 26.69 52.29 29.47 27.51 52.38 30.41 28.30 51.45 29.60 26.24 52.33 30.15 25.12 2 0 23.36-999 ?-999 ?-999 ? O4 PEG A 166 mVAL^A 112 52.95 28.33 27.71 52.83 27.65 26.98 55.08 27.52 28.46 55.21 27.18 27.31 53.77 28.12 28.90 53.08 27.19 29.91 3 0 26.69-999 ?-999 ?-999 ? O4 PEG A 166 mSER.A 113 56.03 27.37 29.37 55.78 27.75 30.26 57.12 25.37 28.41 56.11 24.68 28.60 57.31 26.71 29.11 58.05 26.45 30.43 2 0 29.52-999 ?-999 ?-999 ? O4 PEG A 166 mTHR.A 114 58.12 24.99 27.63 58.86 25.66 27.55 57.89 22.57 27.95 58.56 22.48 28.97 58.12 23.70 26.96 59.46 23.48 26.24 2 0 31.42-999 ?-999 ?-999 ? O4 PEG A 166 mALA.A 115 56.90 21.73 27.65 56.38 21.99 26.84 56.02 20.84 29.81 55.93 19.96 30.64 56.63 20.53 28.45 57.92 19.66 28.63 2 0 33.82-999 ?-999 ?-999 ? O4 PEG A 166 mALA.A 116 55.60 22.10 30.03 55.85 22.75 29.31 53.38 22.29 30.94 52.98 22.22 29.76 54.86 22.47 31.23 55.17 23.93 31.64 2 0 32.66-999 ?-999 ?-999 ? O4 PEG A 166 mARG^A 117 52.57 22.20 32.01 53.08 22.25 32.86 50.45 23.05 32.91 50.94 23.26 34.01 51.10 22.05 31.95 50.69 20.64 32.42 2 0 32.09-999 ?-999 ?-999 ? C4 PEG A 166 mVAL^A 118 49.32 23.63 32.52 48.99 23.34 31.62 47.31 24.11 33.82 46.60 23.47 33.05 48.66 24.63 33.37 48.58 26.03 32.66 3 0 30.05-999 ?-999 ?-999 ? C4 PEG A 166 mTHR^A 119 46.97 24.35 35.09 47.69 24.85 35.58 45.08 25.13 36.44 45.77 25.78 37.22 45.71 23.92 35.72 45.97 22.83 36.79 2 0 31.39-999 ?-999 ?-999 ? C4 PEG A 166 mPRO^A 120 43.78 25.40 36.21 43.33 24.86 35.50 43.09 26.09 38.44 42.94 24.90 38.78 43.11 26.45 36.98 41.67 26.45 36.44 3 0 29.87-999 ?-999 ?-999 ? O2 PEG A 166 mLEU.A 121 43.24 27.09 39.30 43.52 27.97 38.92 41.51 26.81 40.85 40.78 27.25 39.93 43.01 26.85 40.70 43.67 27.89 41.61 3 0 31.77-999 ?-999 ?-999 ? O3 PO4 B 160 mASP.A 122 41.04 26.22 41.95 41.74 25.97 42.63 38.90 27.29 41.99 39.28 28.26 42.62 39.62 25.97 42.13 39.31 25.30 43.50 2 0 30.84-999 ?-999 ?-999 ? O3 PO4 B 160 mGLY.A 123 37.90 27.34 41.13 37.71 26.47 40.66 37.61 29.39 39.72 36.83 30.19 39.21 37.15 28.55 40.90-999.99-999.99-999.99 1 0 29.92-999 ?-999 ?-999 ? O3 PO4 B 162 mSER.A 124 38.86 29.24 39.28 39.45 28.64 39.82 38.71 29.23 36.82 38.52 28.01 36.82 39.27 29.92 38.07 40.79 29.99 37.97 2 0 27.92-999 ?-999 ?-999 ? O2 PEG A 166 mPRO.A 125 38.44 30.01 35.75 38.58 30.99 35.88 39.07 28.68 33.76 40.28 28.95 33.94 37.99 29.43 34.51 37.56 30.64 33.69 3 0 26.00-999 ?-999 ?-999 ? O2 PEG A 166 mLYS.A 126 38.62 27.79 32.90 37.64 27.63 32.93 39.90 28.06 30.88 39.12 28.91 30.43 39.50 27.10 32.00 38.82 25.89 31.38 2 0 26.28-999 ?-999 ?-999 ? C4 PEG A 166 mPHE.A 127 41.11 27.89 30.40 41.68 27.25 30.91 40.82 27.97 28.03 40.51 26.77 28.05 41.54 28.61 29.20 43.04 28.52 29.04 3 0 23.42-999 ?-999 ?-999 ? C4 PEG A 166 mGLY.A 128 40.52 28.77 27.02 40.81 29.72 27.14 38.30 28.14 25.99 37.64 27.70 25.07 39.80 28.25 25.85-999.99-999.99-999.99 1 0 22.11-999 ?-999 ?-999 ? C4 PEG A 166 mVAL.A 129 37.74 28.53 27.12 38.38 28.84 27.82 35.81 29.94 27.61 36.46 30.65 28.40 36.30 28.51 27.30 35.96 27.53 28.43 3 0 22.99-999 ?-999 ?-999 ? C4 PEG A 166 mPRO.A 130 34.67 30.35 27.05 34.25 29.72 26.39 33.93 31.78 28.92 33.34 30.91 29.55 34.11 31.66 27.42 32.76 31.70 26.68 3 0 21.02-999 ?-999 ?-999 ? C4 PEG A 166 mALA.A 131 34.47 32.85 29.50 34.82 33.53 28.86 34.47 34.42 31.44 34.74 35.37 30.67 34.50 32.97 30.96 35.74 32.28 31.50 2 0 21.73-999 ?-999 ?-999 ? O2 PEG A 166 mASP.A 132 34.14 34.58 32.72 33.97 33.73 33.22 35.46 36.36 33.66 36.02 35.93 34.67 34.05 35.91 33.32 33.16 35.88 34.58 2 0 21.31-999 ?-999 ?-999 ? O2 PEG A 166 mTRP.A 133 36.01 37.24 32.81 35.44 37.48 32.03 37.29 39.24 33.56 38.26 39.96 33.42 37.34 37.80 33.03 38.20 37.64 31.76 3 0 19.13-999 ?-999 ?-999 ? O2 PEG A 166 mTHR.A 134 36.21 39.63 34.24 35.48 38.95 34.26 36.91 40.98 36.21 36.96 42.02 36.85 36.13 40.94 34.88 34.68 41.37 35.17 2 0 18.76-999 ?-999 ?-999 ? C1 PEG A 166 mARG.A 135 37.48 39.85 36.61 37.29 39.07 36.01 39.51 38.90 37.45 39.43 38.09 36.52 38.30 39.74 37.81 37.52 39.05 38.92 2 0 21.46-999 ?-999 ?-999 ? C1 PEG A 166 mGLU.A 136 40.60 39.05 38.19 40.55 39.77 38.88 41.58 36.80 38.50 40.77 36.53 39.41 41.77 38.22 37.99 43.04 38.86 38.59 2 0 22.40-999 ?-999 ?-999 ? C1 PEG A 166 mHIS^A 137 42.36 35.88 37.95 43.03 36.21 37.29 43.60 33.83 38.43 44.55 34.24 37.75 42.23 34.49 38.31 41.39 33.74 37.27 3 0 25.04-999 ?-999 ?-999 ? C1 PEG A 166 mLYS^A 138 43.66 32.80 39.26 42.79 32.58 39.68 44.96 30.67 38.89 43.96 29.95 38.77 44.89 32.06 39.51 45.12 31.97 41.03 2 0 27.87-999 ?-999 ?-999 ? C1 PEG A 166 mTYR^A 139 46.20 30.33 38.53 46.86 31.03 38.81 47.87 28.51 38.40 48.74 29.21 38.92 46.60 29.13 37.81 46.80 29.47 36.31 3 0 28.95-999 ?-999 ?-999 ? O2 PEG A 166 mSER^A 140 47.98 27.20 38.32 47.16 26.74 37.98 49.81 25.97 37.40 49.15 25.26 36.63 49.19 26.49 38.69 48.88 25.35 39.67 2 0 32.04-999 ?-999 ?-999 ? O2 PEG A 166 mVAL^A 141 51.05 26.34 37.14 51.43 27.00 37.79 52.75 24.76 36.50 53.59 25.06 37.40 51.78 25.81 36.00 52.56 26.92 35.28 3 0 31.64-999 ?-999 ?-999 ? O4 PEG A 166 mMETA 142 52.66 23.54 35.96 51.96 23.44 35.25 54.59 22.19 35.36 54.29 21.95 34.19 53.52 22.45 36.39 52.75 21.17 36.65 2 0 34.89-999 ?-999 ?-999 ? O4 PEG A 166 mALA^A 143 55.83 22.26 35.81 55.90 22.50 36.78 57.12 20.51 34.74 56.51 19.71 35.47 56.99 22.01 34.97 58.24 22.56 35.63 2 0 35.71-999 ?-999 ?-999 ? O4 PEG A 166 mALA^A 144 57.91 20.13 33.75 58.37 20.89 33.29 58.57 17.87 34.55 58.17 16.71 34.71 58.07 18.71 33.38 59.01 18.57 32.17 2 0 37.91-999 ?-999 ?-999 ? O4 PEG A 166 mASP^A 145 59.39 18.47 35.42 59.59 19.43 35.21 58.94 17.63 37.76 59.26 17.03 38.78 59.93 17.76 36.58 61.27 18.37 37.02 2 0 40.96-999 ?-999 ?-999 ? O4 PEG A 166 mGLY^A 146 57.74 18.19 37.60 57.63 18.72 36.76 56.62 19.21 39.56 55.70 19.27 40.38 56.69 18.04 38.58-999.99-999.99-999.99 1 0 39.69-999 ?-999 ?-999 ? O3 PO4 B 160 mTHR^A 147 57.60 20.11 39.53 58.36 19.89 38.91 56.51 22.28 39.74 56.12 22.12 38.57 57.52 21.32 40.35 58.89 22.01 40.60 2 0 37.14-999 ?-999 ?-999 ? O3 PO4 B 160 mLYS^A 148 56.05 23.25 40.53 56.49 23.32 41.42 55.28 25.59 40.44 56.15 25.90 41.26 54.98 24.13 40.10 53.66 23.73 40.74 2 0 35.39-999 ?-999 ?-999 ? O3 PO4 B 160 mLYS^A 149 54.53 26.47 39.79 53.98 26.07 39.06 53.11 28.41 39.98 52.45 28.15 38.97 54.53 27.90 40.13 55.49 28.66 39.20 2 0 33.85-999 ?-999 ?-999 ? O2 PEG A 166 mILE^A 150 52.65 29.18 40.97 53.27 29.25 41.75 51.42 31.16 40.18 52.31 31.99 40.42 51.34 29.83 40.90 50.76 30.07 42.33 3 0 31.95-999 ?-999 ?-999 ? O2 PEG A 166 mTRP^A 151 50.48 31.37 39.26 49.86 30.60 39.14 49.04 33.26 38.68 48.01 32.59 38.62 50.39 32.61 38.51 50.57 32.33 37.01 3 0 28.21-999 ?-999 ?-999 ? O2 PEG A 166 mTHR^A 152 49.05 34.57 38.82 49.97 34.93 38.99 47.76 35.93 37.30 48.76 36.46 36.78 47.85 35.39 38.72 47.90 36.55 39.70 2 0 25.77-999 ?-999 ?-999 ? C1 PEG A 166 mVAL^A 153 46.61 35.75 36.64 45.92 35.26 37.17 45.28 37.26 35.33 44.18 36.96 35.84 46.41 36.24 35.27 46.02 35.08 34.31 3 0 22.37-999 ?-999 ?-999 ? C1 PEG A 166 mLYS^A 154 45.58 38.46 34.89 46.52 38.56 34.58 44.57 40.13 33.49 45.61 40.50 32.97 44.60 39.53 34.87 44.96 40.64 35.85 2 0 19.52-999 ?-999 ?-999 ? C1 PEG A 166 mVAL^A 155 43.37 40.34 32.95 42.59 40.07 33.52 42.20 42.01 31.62 41.34 42.08 32.50 43.24 40.90 31.63 42.88 39.81 30.58 3 0 15.96-999 ?-999 ?-999 ? C1 PEG A 166 mTHR^A 156 42.33 42.90 30.63 43.16 42.77 30.09 41.12 43.96 28.86 41.89 43.38 28.09 41.37 43.95 30.36 41.85 45.34 30.82 2 0 12.85-999 ?-999 ?-999 ? C1 PEG A 166 mLEU^A 157 40.03 44.61 28.47 39.59 45.13 29.20 39.20 46.01 26.60 38.49 46.75 27.26 39.54 44.58 27.10 38.32 43.65 27.04 3 0 9.94-999 ?-999 ?-999 ? C1 PEG A 166 mASN^A 158 39.71 46.34 25.41 40.16 45.55 24.99 38.78 47.45 23.46 38.96 46.46 22.79 39.66 47.65 24.75 41.15 47.98 24.45 2 0 6.16-999 ?-999 ?-999 ? C1 PEG A 166 mLYS^A 159 37.90 48.40 23.12 37.98 49.20 23.72 36.92 49.58 21.17 37.25 50.63 21.72 36.92 48.31 22.00 35.50 48.28 22.59 2 0 -4.81-999 ?-999 ?-999 ? C2 PEG A 166smPRO^B 32 21.44 57.24 50.51 20.47 57.09 50.32 23.50 56.34 51.69 24.47 55.69 51.27 22.88 57.45 50.80 22.90 58.83 51.48 3 0 8.59-999 ?-999 ?-999 ? O2 PO4 B 162 mALA^B 33 22.94 56.11 52.88 22.29 56.81 53.16 22.78 53.61 53.04 23.35 52.53 53.27 23.29 54.92 53.70 22.75 55.06 55.14 2 0 5.27-999 ?-999 ?-999 ? O3 PO4 B 162 mTYR^B 34 21.74 53.72 52.21 21.39 54.66 52.12 22.03 52.12 50.31 21.81 51.06 49.70 21.16 52.57 51.49 19.74 52.91 51.01 3 0 7.22-999 ?-999 ?-999 ? O3 PO4 B 162 mGLU^B 35 23.04 52.93 49.99 23.14 53.71 50.61 25.25 52.07 49.22 26.03 51.72 48.35 23.92 52.69 48.85 24.22 53.99 48.11 2 0 8.10-999 ?-999 ?-999 ? O3 PO4 B 162 mGLU^B 36 25.54 51.98 50.51 24.80 52.28 51.12 27.00 49.98 50.86 26.20 49.22 51.42 26.85 51.49 50.97 27.10 51.93 52.42 2 0 -5.59-999 ?-999 ?-999 ? O3 PO4 B 162smALA^B 37 28.08 49.58 50.17 28.62 50.34 49.82 29.90 47.99 50.34 30.69 47.47 49.56 28.43 48.20 49.94 28.20 47.86 48.44 2 0 7.74-999 ?-999 ?-999 ? O3 PO4 B 162 mGLU^B 38 30.26 48.41 51.56 29.50 48.75 52.11 31.93 47.21 52.95 31.06 46.73 53.64 31.63 48.40 52.06 31.93 49.65 52.91 2 0 7.62-999 ?-999 ?-999 ? O1 PO4 B 162 mILE^B 39 33.18 46.77 52.92 33.67 47.03 52.08 34.51 47.01 54.88 35.27 47.85 54.38 33.80 45.99 53.99 34.81 44.97 53.44 3 0 8.97-999 ?-999 ?-999 ? O1 PO4 B 162 mTHR^B 40 34.25 46.97 56.18 33.67 46.20 56.46 35.72 47.38 58.14 36.27 48.12 58.94 34.78 47.96 57.11 33.66 48.72 57.85 2 0 7.68-999 ?-999 ?-999 ? O1 PO4 B 162 mLYS^B 41 35.91 46.06 58.10 35.37 45.60 57.40 37.07 43.96 58.48 36.15 43.30 57.96 36.82 45.36 59.01 36.23 45.27 60.43 2 0 10.81-999 ?-999 ?-999 ? O1 PO4 B 162 mVAL^B 42 38.29 43.49 58.64 38.96 44.16 58.94 39.24 41.47 59.64 40.28 41.92 60.09 38.59 42.09 58.39 39.54 41.96 57.21 3 0 14.05-999 ?-999 ?-999 ? O2 PO4 B 160 mGLY^B 43 38.64 40.41 60.16 37.80 40.15 59.69 39.37 38.21 61.07 38.90 37.68 60.06 39.20 39.69 61.32-999.99-999.99-999.99 1 0 10.53-999 ?-999 ?-999 ? O2 PO4 B 160 mALA^B 44 40.08 37.53 61.98 40.44 38.10 62.72 40.27 35.36 63.22 40.67 35.94 64.24 40.27 36.08 61.87 41.56 35.76 61.10 2 0 9.59-999 ?-999 ?-999 ? O3 PO4 B 160 mTYR^B 45 39.78 34.12 63.22 39.36 33.86 62.35 40.58 31.95 64.03 40.43 31.42 62.91 39.85 33.22 64.39 38.46 32.81 64.86 3 0 7.84-999 ?-999 ?-999 ? O3 PO4 B 160 mHIS^B 46 41.33 31.45 64.99 41.50 32.06 65.76 40.92 29.29 65.75 40.82 29.51 66.97 41.85 30.13 64.91 43.28 30.04 65.48 3 0 8.57-999 ?-999 ?-999 ? O3 PO4 B 160 mARG^B 47 40.29 28.32 65.10 40.58 28.25 64.14 39.87 26.03 65.78 40.52 25.56 64.84 39.29 27.43 65.70 38.03 27.45 64.86 2 0 10.69-999 ?-999 ?-999 ? O3 PO4 B 160 mPHE^B 48 39.67 25.35 66.90 39.04 25.78 67.55 39.50 23.18 68.02 38.75 23.66 68.88 40.35 24.09 67.14 41.74 24.31 67.77 3 0 8.61-999 ?-999 ?-999 ? C5 PG4 B 164 mTYR^B 49 39.67 21.87 67.79 40.31 21.68 67.05 39.77 20.42 69.76 41.00 20.50 69.74 38.98 20.83 68.54 38.81 19.59 67.65 3 0 7.40-999 ?-999 ?-999 ? C6 PG4 B 164 mSER^B 50 39.07 19.93 70.79 38.09 20.11 70.71 39.39 17.71 71.85 38.43 17.28 71.24 39.68 19.21 71.90 39.13 19.74 73.21 2 0 -4.83-999 ?-999 ?-999 ? C6 PG4 B 164smGLY^B 51 40.21 16.91 72.50 41.05 17.36 72.82 38.82 15.33 73.79 38.19 14.27 73.87 39.90 15.50 72.72-999.99-999.99-999.99 1 0 7.28-999 ?-999 ?-999 ? C6 PG4 B 164 mASP^B 52 38.60 16.38 74.58 39.18 17.16 74.36 36.18 16.52 75.11 35.97 17.26 74.16 37.61 16.38 75.68 37.84 17.56 76.66 2 0 -5.62-999 ?-999 ?-999 ? C7 PG4 B 164smLYS^B 53 35.22 15.86 75.74 35.53 15.38 76.56 32.97 16.81 76.10 33.11 16.85 77.32 33.82 15.87 75.28 33.20 14.47 75.36 2 0 7.88-999 ?-999 ?-999 ? C7 PG4 B 164 mASP^B 54 32.06 17.52 75.43 32.13 17.40 74.44 30.02 17.50 76.66 29.38 16.70 75.97 31.08 18.38 76.03 30.50 19.26 74.93 2 0 8.48-999 ?-999 ?-999 ? C7 PG4 B 164 mALA^B 55 29.87 17.60 77.97 30.47 18.28 78.40 27.48 16.88 78.20 26.74 15.92 78.31 28.90 16.76 78.70 28.91 17.11 80.19 2 0 11.05-999 ?-999 ?-999 ? C7 PG4 B 164 mILE^B 56 27.08 18.07 77.77 27.80 18.77 77.76 25.39 17.84 75.90 24.24 17.52 75.60 25.70 18.31 77.34 25.35 19.80 77.40 3 0 13.49-999 ?-999 ?-999 ? C7 PG4 B 164 mTHR^B 57 26.41 17.81 75.04 27.29 18.03 75.45 26.81 16.15 73.21 26.40 15.57 72.20 26.21 17.48 73.63 26.77 18.57 72.70 2 0 13.81-999 ?-999 ?-999 ? C7 PG4 B 164 mGLY^B 58 27.80 15.67 73.95 27.98 16.19 74.78 29.60 14.70 72.46 30.29 13.76 72.06 28.56 14.48 73.56-999.99-999.99-999.99 1 0 13.07-999 ?-999 ?-999 ? C7 PG4 B 164 mGLU^B 59 29.72 15.93 71.97 29.12 16.61 72.39 31.97 16.75 71.49 31.98 17.24 72.64 30.67 16.21 70.90 30.07 17.19 69.89 2 0 11.79-999 ?-999 ?-999 ? C7 PG4 B 164 mASN^B 60 33.05 16.65 70.71 32.89 16.15 69.86 34.23 18.74 71.28 33.54 19.41 70.50 34.34 17.24 71.09 35.41 16.93 70.05 2 0 8.84-999 ?-999 ?-999 ? O4 PG4 B 164 mILE^B 61 34.85 19.26 72.33 35.39 18.62 72.88 35.45 21.44 71.49 36.48 20.99 71.00 34.72 20.69 72.61 35.24 21.03 74.02 3 0 6.09-999 ?-999 ?-999 ? O4 PG4 B 164 mVAL^B 62 34.87 22.55 71.05 34.02 22.77 71.51 35.54 24.79 70.47 34.57 25.37 70.95 35.44 23.35 69.98 34.60 23.35 68.70 3 0 7.52-999 ?-999 ?-999 ? O4 PG4 B 164 mALA^B 63 36.74 25.35 70.37 37.44 24.77 69.95 37.68 27.53 69.74 38.21 27.01 68.75 36.98 26.69 70.82 37.86 26.67 72.10 2 0 7.25-999 ?-999 ?-999 ? C5 PG4 B 164 mGLU^B 64 37.70 28.83 69.97 37.20 29.11 70.79 38.98 30.99 69.73 38.39 31.60 70.65 38.39 29.74 69.06 37.49 30.11 67.87 2 0 7.88-999 ?-999 ?-999 ? O3 PO4 B 160 mLYS^B 65 40.12 31.38 69.19 40.43 30.78 68.45 40.96 33.56 68.46 41.38 33.23 67.35 40.87 32.55 69.61 42.28 32.17 70.07 2 0 -4.19-999 ?-999 ?-999 ? O3 PO4 B 160smGLU^B 66 40.59 34.80 68.73 40.23 34.98 69.64 42.19 36.19 67.57 42.87 36.45 68.57 40.73 35.79 67.70 39.86 37.03 67.97 2 0 -3.99-999 ?-999 ?-999 ? O3 PO4 B 160smLEU^B 67 42.65 36.26 66.34 41.98 36.00 65.65 44.14 38.21 66.11 43.18 38.94 65.88 44.00 36.69 66.02 44.41 36.22 64.61 3 0 5.31-999 ?-999 ?-999 ? O3 PO4 B 160 mASP^B 68 45.34 38.66 66.47 45.99 37.94 66.68 45.73 40.59 65.09 46.10 39.82 64.19 45.66 40.10 66.53 47.01 40.30 67.21 2 0 6.18-999 ?-999 ?-999 ? O1 PO4 B 160 mARG^B 69 45.34 41.84 64.84 45.20 42.42 65.64 45.59 43.68 63.19 45.50 44.54 64.06 45.16 42.26 63.45 43.68 42.11 63.05 2 0 9.59-999 ?-999 ?-999 ? O1 PO4 B 160 mTHR^B 70 46.02 43.91 61.95 46.33 43.08 61.47 45.21 45.11 60.05 45.13 44.04 59.44 46.03 45.21 61.34 47.45 45.71 61.05 2 0 13.01-999 ?-999 ?-999 ? O1 PO4 B 160 mASN^B 71 44.49 46.17 59.71 44.53 46.90 60.40 44.22 47.44 57.62 44.54 48.50 58.17 43.73 46.25 58.45 42.25 46.51 58.67 2 0 15.73-999 ?-999 ?-999 ? O1 PO4 B 160 mASN^B 72 44.23 47.25 56.30 44.11 46.30 56.02 43.35 48.20 54.31 43.38 47.29 53.47 44.41 48.35 55.37 45.81 48.34 54.79 2 0 16.82-999 ?-999 ?-999 ? O1 PO4 B 162 mILE^B 73 42.34 49.06 54.40 42.45 49.79 55.08 41.16 50.06 52.54 41.12 51.27 52.89 41.18 48.93 53.55 39.89 48.83 54.36 3 0 14.05-999 ?-999 ?-999 ? O1 PO4 B 162 mASP^B 74 41.21 49.68 51.27 41.26 48.69 51.15 39.77 50.60 49.63 39.41 49.73 48.83 41.20 50.64 50.16 42.24 50.23 49.10 2 0 15.25-999 ?-999 ?-999 ? O1 PO4 B 162 mSER^B 75 38.95 51.51 50.12 39.37 52.15 50.77 37.34 51.91 48.27 36.52 51.28 47.62 37.55 51.57 49.75 36.79 52.60 50.62 2 0 12.49-999 ?-999 ?-999 ? O1 PO4 B 162 mGLU^B 76 38.07 52.90 47.77 38.66 53.31 48.46 38.06 52.19 45.39 37.32 52.10 44.41 38.02 53.36 46.36 39.23 54.27 46.05 2 0 15.33-999 ?-999 ?-999 ? O1 PO4 B 162 mHIS^B 77 39.00 51.29 45.65 39.51 51.48 46.49 38.69 48.81 45.27 38.87 47.78 44.59 39.24 50.14 44.78 40.74 50.03 44.52 3 0 17.31-999 ?-999 ?-999 ? O1 PO4 B 162 mGLY^B 78 37.99 48.80 46.40 37.90 49.69 46.84 38.49 46.50 47.25 38.41 45.36 46.82 37.43 47.55 46.91-999.99-999.99-999.99 1 0 15.02-999 ?-999 ?-999 ? O1 PO4 B 162 mVAL^B 79 39.53 46.90 47.96 39.50 47.88 48.18 40.74 46.05 49.89 41.08 47.12 50.44 40.59 45.95 48.36 41.96 46.28 47.71 3 0 16.75-999 ?-999 ?-999 ? O1 PO4 B 162 mALA^B 80 40.49 44.95 50.58 40.25 44.17 49.99 41.69 43.91 52.40 41.59 42.72 52.12 40.58 44.88 52.05 39.30 44.38 52.61 2 0 15.38-999 ?-999 ?-999 ? O1 PO4 B 162 mTHR^B 81 42.76 44.42 52.98 42.71 45.41 53.16 44.04 43.57 54.88 43.71 44.54 55.59 43.90 43.61 53.33 45.19 44.13 52.72 2 0 18.32-999 ?-999 ?-999 ? O1 PO4 B 162 mALA^B 82 44.55 42.45 55.38 44.78 41.76 54.69 46.01 41.46 57.02 46.32 40.57 56.22 44.75 42.27 56.81 43.53 41.54 57.46 2 0 15.73-999 ?-999 ?-999 ? O1 PO4 B 160 mVAL^B 83 46.73 41.80 58.10 46.40 42.62 58.56 47.51 40.58 59.96 47.09 41.40 60.83 47.88 41.05 58.56 49.13 41.90 58.65 3 0 14.41-999 ?-999 ?-999 ? O1 PO4 B 160 mPHE^B 84 47.59 39.28 60.16 47.87 38.75 59.36 48.53 38.20 62.15 49.45 37.73 61.50 47.28 38.71 61.46 46.29 37.57 61.30 3 0 11.03-999 ?-999 ?-999 ? O3 PO4 B 160 mTHR^B 85 48.55 38.31 63.47 47.77 38.83 63.84 48.95 36.92 65.41 47.80 37.15 65.76 49.62 37.73 64.29 50.56 38.79 64.90 2 0 9.85-999 ?-999 ?-999 ? O3 PO4 B 160 mILE^B 86 49.69 35.96 65.95 50.65 35.97 65.70 49.32 35.45 68.28 50.47 35.62 68.69 49.10 34.98 66.84 49.77 33.60 66.66 3 0 7.73-999 ?-999 ?-999 ? O3 PO4 B 160 mPRO^B 87 48.24 35.65 69.03 47.38 35.53 68.54 49.23 35.05 71.21 49.38 33.90 70.82 48.35 36.02 70.46 46.90 35.90 70.96 3 0 -5.62-999 ?-999 ?-999 ? O1 PO4 B 160smALA^B 88 49.80 35.52 72.31 49.62 36.49 72.49 49.76 33.60 73.81 48.53 33.76 73.87 50.63 34.69 73.16 51.33 35.56 74.24 2 0 8.15-999 ?-999 ?-999 ? O1 PO4 B 160 mALA^B 89 50.38 32.53 74.29 51.37 32.53 74.12 48.85 32.08 76.10 49.29 33.01 76.77 49.67 31.45 75.00 50.64 30.43 75.59 2 0 9.11-999 ?-999 ?-999 ? O3 PO4 B 160 mGLY^B 90 47.64 31.59 76.26 47.41 30.84 75.64 46.03 30.98 77.98 46.36 29.82 77.78 46.74 32.12 77.27-999.99-999.99-999.99 1 0 7.39-999 ?-999 ?-999 ? O4 PO4 B 160 mGLY^B 91 45.07 31.34 78.83 44.87 32.32 78.84 44.31 28.97 79.10 44.92 28.04 79.65 44.40 30.37 79.66-999.99-999.99-999.99 1 0 -5.86-999 ?-999 ?-999 ? O1 PG4 B 164smLYS^B 92 43.52 28.80 78.06 43.10 29.65 77.74 43.73 27.45 75.99 43.28 26.61 75.23 43.29 27.48 77.46 41.84 27.00 77.67 2 0 -3.57-999 ?-999 ?-999 ? C3 PG4 B 164smPHE^B 93 44.65 28.36 75.64 44.88 28.98 76.39 46.74 28.19 74.53 47.52 29.07 74.94 45.28 28.47 74.32 45.09 29.88 73.78 3 0 5.61-999 ?-999 ?-999 ? C3 PG4 B 164 mTHR^B 94 47.13 26.96 74.24 46.44 26.41 73.78 49.47 26.83 73.50 49.13 27.20 72.39 48.44 26.47 74.58 48.43 24.96 74.72 2 0 5.93-999 ?-999 ?-999 ? C3 PG4 B 164 mGLU^B 95 50.73 26.66 73.86 50.85 26.35 74.80 51.76 25.89 71.79 52.02 26.22 70.65 51.84 26.90 72.94 53.18 26.88 73.71 2 0 9.50-999 ?-999 ?-999 ? O2 PG4 B 164 mALA^B 96 51.35 24.66 72.09 51.21 24.51 73.07 50.07 24.05 70.05 50.22 23.88 68.84 51.14 23.63 71.06 50.76 22.28 71.72 2 0 9.59-999 ?-999 ?-999 ? C4 PG4 B 164 mGLU^B 97 48.99 24.63 70.56 48.99 24.73 71.55 48.33 26.30 68.86 47.95 26.41 67.67 47.90 25.08 69.70 46.65 25.37 70.52 2 0 8.06-999 ?-999 ?-999 ? O3 PG4 B 164 mARG^B 98 49.18 27.16 69.42 49.40 26.97 70.37 50.47 27.82 67.42 50.40 28.48 66.38 49.71 28.29 68.65 50.67 29.17 69.46 2 0 10.65-999 ?-999 ?-999 ? O3 PO4 B 160 mALA^B 99 51.20 26.71 67.54 51.17 26.30 68.46 51.08 25.61 65.33 51.54 25.33 64.25 51.97 26.14 66.44 52.91 25.01 66.94 2 0 13.35-999 ?-999 ?-999 ? O3 PG4 B 164 mLYS^B 100 49.79 25.47 65.59 49.53 25.75 66.51 48.15 26.02 63.75 47.47 25.69 62.79 48.86 24.95 64.59 47.85 24.02 65.26 2 0 12.65-999 ?-999 ?-999 ? O3 PG4 B 164 mVAL^B 101 48.27 27.30 64.11 48.87 27.46 64.90 48.10 28.38 61.96 49.32 28.38 61.73 47.58 28.36 63.39 47.74 29.72 64.07 3 0 11.88-999 ?-999 ?-999 ? O3 PO4 B 160 mSER^B 102 47.19 28.38 61.00 46.24 28.44 61.32 46.51 28.93 58.71 45.31 28.75 58.94 47.56 28.28 59.59 47.75 26.81 59.18 2 0 -14.68-999 ?-999 ?-999 ? O3 PO4 B 160smLEU^B 103 46.97 29.67 57.71 47.96 29.82 57.75 45.31 29.16 55.88 44.24 29.47 55.33 46.10 30.20 56.64 46.92 31.03 55.63 3 0 15.95-999 ?-999 ?-999 ? O3 PO4 B 160 mSER^B 104 45.82 27.93 55.86 46.68 27.84 56.35 43.85 26.40 55.87 43.08 25.67 55.27 45.17 26.82 55.20 46.14 25.63 55.15 2 0 18.53-999 ?-999 ?-999 ? O3 PO4 B 160 mASN^B 105 43.59 26.88 57.09 44.26 27.54 57.43 42.12 27.56 58.86 42.31 27.41 60.09 42.44 26.46 57.85 42.78 25.16 58.57 2 0 16.33-999 ?-999 ?-999 ? O3 PO4 B 160 mLEU^B 106 41.71 28.71 58.33 41.59 28.69 57.33 40.04 30.33 58.99 39.50 30.26 57.90 41.47 29.88 59.15 42.40 31.01 58.71 3 0 13.50-999 ?-999 ?-999 ? O3 PO4 B 160 mVAL^B 107 39.44 30.79 60.08 39.95 30.63 60.92 38.38 32.96 59.79 39.05 33.60 60.57 38.14 31.47 60.04 37.41 31.36 61.38 3 0 12.82-999 ?-999 ?-999 ? O3 PO4 B 160 mVAL^B 108 37.85 33.49 58.69 37.39 32.85 58.07 36.56 35.50 58.51 35.58 34.83 58.09 37.96 34.93 58.44 38.61 35.25 57.07 3 0 13.61-999 ?-999 ?-999 ? O3 PO4 B 160 mTYR^B 109 36.42 36.68 59.10 37.26 37.03 59.53 35.32 38.81 58.65 36.42 39.35 58.73 35.14 37.38 59.10 34.46 37.34 60.49 3 0 13.67-999 ?-999 ?-999 ? O2 PO4 B 160 mVAL^B 110 34.22 39.41 58.21 33.42 38.82 58.15 32.99 41.46 58.43 31.98 40.79 58.76 34.20 40.81 57.83 34.21 41.03 56.29 3 0 12.47-999 ?-999 ?-999 ? O1 PO4 B 162 mASN^B 111 33.10 42.76 58.67 34.05 43.08 58.69 31.69 44.37 57.58 32.64 44.85 56.90 31.95 43.62 58.87 32.17 44.63 60.01 2 0 8.98-999 ?-999 ?-999 ? O1 PO4 B 162 mVAL^B 112 30.42 44.46 57.22 29.80 43.99 57.84 29.02 46.27 56.43 28.58 46.35 57.59 29.99 45.17 56.03 29.34 44.23 54.96 3 0 7.07-999 ?-999 ?-999 ? O1 PO4 B 162 mSER^B 113 28.72 47.13 55.47 29.20 46.98 54.61 26.44 47.65 56.15 26.06 46.51 55.84 27.77 48.20 55.66 27.56 48.95 54.35 2 0 -3.84-999 ?-999 ?-999 ? O3 PO4 B 162smTHR^B 114 25.74 48.46 56.94 26.21 49.32 57.14 23.49 47.73 56.31 23.36 48.48 55.33 24.42 48.11 57.45 23.78 49.29 58.21 2 0 -4.05-999 ?-999 ?-999 ? O3 PO4 B 162smALA^B 115 22.88 46.56 56.45 23.16 46.07 57.28 22.50 45.47 54.19 21.74 45.08 53.30 21.91 46.01 55.52 20.78 47.01 55.27 2 0 7.15-999 ?-999 ?-999 ? O3 PO4 B 162 mALA^B 116 23.83 45.47 54.06 24.32 45.87 54.84 24.61 43.39 52.95 24.56 42.80 54.04 24.49 44.91 52.87 25.86 45.52 52.66 2 0 7.83-999 ?-999 ?-999 ? O3 PO4 B 162 mARG^B 117 24.73 42.75 51.81 24.75 43.34 51.00 26.05 40.87 50.97 26.37 41.47 49.94 24.83 41.29 51.77 23.55 40.67 51.19 2 0 11.44-999 ?-999 ?-999 ? O3 PO4 B 162 mVAL^B 118 26.73 39.83 51.45 26.32 39.44 52.28 27.69 38.04 50.00 27.04 37.12 50.46 27.95 39.31 50.82 29.01 38.95 51.85 3 0 13.67-999 ?-999 ?-999 ? O3 PO4 B 162 mTHR^B 119 28.22 38.01 48.78 28.65 38.88 48.54 29.63 36.47 47.51 30.32 37.28 46.88 28.20 36.83 47.90 27.37 37.13 46.62 2 0 17.22-999 ?-999 ?-999 ? O3 PO4 B 162 mPRO^B 120 30.09 35.26 47.88 29.48 34.72 48.45 31.46 34.58 45.93 30.51 34.06 45.36 31.42 34.80 47.42 31.60 33.46 48.15 3 0 19.80-999 ?-999 ?-999 ? O3 PO4 B 162 mLEU^B 121 32.56 34.96 45.31 33.22 35.43 45.90 33.94 33.73 43.65 34.77 33.51 44.52 32.78 34.73 43.90 33.06 36.08 43.21 3 0 22.07-999 ?-999 ?-999 ? O3 PO4 B 162 mASP^B 122 33.95 33.13 42.46 33.12 33.29 41.92 35.59 31.29 43.00 36.79 31.22 43.27 35.08 32.31 41.98 36.24 33.23 41.58 2 0 25.73-999 ?-999 ?-999 ? O3 PO4 B 162 mGLY^B 123 34.67 30.54 43.59 33.73 30.73 43.30 35.65 30.06 45.91 36.32 29.31 46.64 35.06 29.52 44.58-999.99-999.99-999.99 1 0 26.61-999 ?-999 ?-999 ? O3 PO4 B 162 mSER^B 124 35.40 31.34 46.22 34.97 31.85 45.48 34.98 31.24 48.63 33.82 30.85 48.42 35.74 31.92 47.52 35.41 33.42 47.54 2 0 23.63-999 ?-999 ?-999 ? O1 PO4 B 162 mPRO^B 125 35.62 31.08 49.79 36.57 31.38 49.81 33.95 31.41 51.62 34.01 32.64 51.45 34.94 30.49 50.94 36.11 30.16 51.89 3 0 22.34-999 ?-999 ?-999 ? O3 PO4 B 160 mLYS^B 126 33.03 30.83 52.39 32.98 29.83 52.28 33.04 32.25 54.37 34.10 31.72 54.78 32.18 31.58 53.29 31.13 30.66 53.97 2 0 21.05-999 ?-999 ?-999 ? O2 PO4 B 160 mPHE^B 127 32.59 33.40 54.85 31.85 33.81 54.32 32.64 33.20 57.28 31.58 32.60 57.21 33.17 33.97 56.07 32.83 35.45 56.18 3 0 17.62-999 ?-999 ?-999 ? O2 PO4 B 160 mGLY^B 128 33.39 33.16 58.38 34.31 33.55 58.27 33.09 31.09 59.76 32.71 30.50 60.77 32.86 32.58 59.62-999.99-999.99-999.99 1 0 15.19-999 ?-999 ?-999 ? O2 PO4 B 160 mVAL^B 129 33.69 30.46 58.75 33.89 31.02 57.95 35.49 28.85 58.48 36.05 29.61 57.71 34.03 29.06 58.84 33.15 28.18 57.91 3 0 16.58-999 ?-999 ?-999 ? O3 PO4 B 160 mPRO^B 130 36.11 27.79 59.04 35.56 27.27 59.69 37.61 27.18 57.19 36.78 26.45 56.60 37.48 27.48 58.68 37.81 26.24 59.52 3 0 15.97-999 ?-999 ?-999 ? O3 PO4 B 160 mALA^B 131 38.63 27.79 56.59 39.28 28.23 57.21 40.18 28.05 54.72 41.01 28.48 55.53 38.76 27.78 55.14 37.81 28.82 54.53 2 0 18.40-999 ?-999 ?-999 ? O3 PO4 B 160 mASP^B 132 40.44 27.81 53.44 39.66 27.46 52.93 41.87 29.50 52.44 41.28 29.94 51.46 41.75 28.03 52.84 41.89 27.13 51.60 2 0 19.96-999 ?-999 ?-999 ? O3 PO4 B 160 mTRP^B 133 42.66 30.23 53.23 43.04 29.71 53.99 44.39 31.83 52.59 44.94 32.91 52.77 42.95 31.62 53.03 42.61 32.41 54.31 3 0 18.62-999 ?-999 ?-999 ? O3 PO4 B 160 mTHR^B 134 45.00 30.79 51.99 44.46 29.95 51.94 46.47 31.88 50.26 47.56 32.35 49.94 46.36 30.92 51.45 47.01 29.56 51.13 2 0 20.63-999 ?-999 ?-999 ? O3 PO4 B 160 mARG^B 135 45.36 32.17 49.59 44.55 31.67 49.91 44.19 34.12 48.66 43.27 33.87 49.44 45.34 33.13 48.49 45.21 32.39 47.16 2 0 22.97-999 ?-999 ?-999 ? O3 PO4 B 160 mGLU^B 136 44.25 35.24 47.93 45.06 35.31 47.35 41.88 35.65 47.46 41.89 34.68 46.70 43.20 36.25 47.98 43.61 37.50 47.18 2 0 23.16-999 ?-999 ?-999 ? O3 PO4 B 160 mHIS^B 137 40.76 36.22 47.90 40.94 37.00 48.50 38.52 36.97 47.24 38.72 38.06 47.78 39.42 35.76 47.54 38.84 34.87 48.66 3 0 22.14-999 ?-999 ?-999 ? O1 PO4 B 162 mLYS^B 138 37.56 36.79 46.35 37.48 35.84 46.04 35.23 37.63 46.27 34.77 36.48 46.31 36.69 37.87 45.89 36.88 38.03 44.37 2 0 20.26-999 ?-999 ?-999 ? O1 PO4 B 162 mTYR^B 139 34.54 38.74 46.52 35.06 39.58 46.32 32.50 39.93 46.31 33.13 40.90 45.91 33.21 38.81 47.02 33.23 39.07 48.52 3 0 17.40-999 ?-999 ?-999 ? O3 PO4 B 162 mSER^B 140 31.20 39.76 46.08 30.87 38.82 46.19 29.56 41.30 46.92 28.84 40.49 47.52 30.36 40.88 45.71 29.46 40.51 44.56 2 0 15.79-999 ?-999 ?-999 ? O3 PO4 B 162 mVAL^B 141 29.69 42.56 47.32 30.37 43.09 46.80 27.78 43.93 47.84 28.03 44.84 47.06 28.91 43.10 48.43 29.75 43.95 49.40 3 0 12.05-999 ?-999 ?-999 ? O3 PO4 B 162 mMETB 142 26.53 43.61 48.17 26.44 42.84 48.79 24.72 45.20 48.73 24.26 44.65 49.75 25.42 44.38 47.65 24.37 43.46 46.98 2 0 11.49-999 ?-999 ?-999 ? O3 PO4 B 162 mALA^B 143 24.61 46.49 48.47 25.06 46.78 47.62 22.40 47.15 49.26 21.90 46.50 48.31 23.90 47.41 49.34 24.20 48.85 48.95 2 0 8.65-999 ?-999 ?-999 ? O3 PO4 B 162 mALA^B 144 21.70 47.68 50.26 22.26 48.18 50.92 19.52 47.99 49.11 18.42 47.52 48.81 20.24 47.53 50.37 19.72 48.33 51.55 2 0 9.52-999 ?-999 ?-999 ? O3 PO4 B 162 mASP^B 145 20.12 48.94 48.40 21.00 49.23 48.78 19.94 48.76 45.89 19.61 49.21 44.80 19.52 49.48 47.18 19.81 50.99 47.07 2 0 11.71-999 ?-999 ?-999 ? O3 PO4 B 162 mGLY^B 146 20.69 47.67 46.02 20.91 47.44 46.96 22.47 47.33 44.31 22.92 46.74 43.34 21.13 46.90 44.88-999.99-999.99-999.99 1 0 13.57-999 ?-999 ?-999 ? O3 PO4 B 162 mTHR^B 147 23.13 48.34 44.91 22.64 48.78 45.66 25.46 47.65 44.88 25.59 47.35 46.08 24.47 48.72 44.46 24.96 50.06 45.03 2 0 12.54-999 ?-999 ?-999 ? O3 PO4 B 162 mLYS^B 148 26.16 47.11 43.90 25.98 47.54 43.01 28.52 46.54 43.99 28.81 47.39 43.13 27.11 46.01 44.07 26.95 44.97 42.96 2 0 13.68-999 ?-999 ?-999 ? O3 PO4 B 162 mLYS^B 149 29.40 46.06 44.87 29.02 45.42 45.54 31.64 45.18 44.93 31.36 44.32 45.76 30.80 46.44 44.84 31.13 47.41 45.98 2 0 13.57-999 ?-999 ?-999 ? O3 PO4 B 162 mILE^B 150 32.66 45.08 44.09 32.78 45.85 43.46 34.58 44.18 45.15 35.17 45.27 45.18 33.53 43.92 44.10 34.22 43.70 42.76 3 0 16.33-999 ?-999 ?-999 ? O3 PO4 B 162 mTRP^B 151 34.84 43.17 45.98 34.31 42.34 45.82 36.83 42.19 46.92 36.46 41.03 46.76 35.82 43.29 47.03 35.15 43.19 48.39 3 0 15.79-999 ?-999 ?-999 ? O1 PO4 B 162 mTHR^B 152 38.10 42.56 46.99 38.25 43.54 46.98 39.66 41.58 48.53 39.98 42.64 49.06 39.18 41.56 47.08 40.36 41.95 46.15 2 0 18.53-999 ?-999 ?-999 ? O1 PO4 B 162 mVAL^B 153 39.73 40.40 49.15 39.45 39.64 48.56 41.45 39.42 50.58 41.47 38.29 50.10 40.16 40.23 50.56 39.06 39.53 51.39 3 0 18.19-999 ?-999 ?-999 ? O1 PO4 B 162 mLYS^B 154 42.53 40.03 51.05 42.34 40.95 51.39 44.28 39.39 52.54 44.29 40.44 53.21 43.85 39.43 51.09 44.90 40.26 50.36 2 0 20.37-999 ?-999 ?-999 ? O3 PO4 B 160 mVAL^B 155 44.63 38.21 53.03 44.56 37.46 52.38 46.40 37.36 54.43 46.64 36.44 53.62 45.06 38.09 54.42 44.03 37.37 55.35 3 0 17.00-999 ?-999 ?-999 ? O3 PO4 B 160 mTHR^B 156 47.26 37.78 55.35 46.96 38.58 55.87 48.71 36.90 57.08 48.06 37.55 57.90 48.52 37.13 55.59 49.70 37.95 55.08 2 0 16.62-999 ?-999 ?-999 ? O3 PO4 B 160 mLEU^B 157 49.56 35.93 57.40 49.95 35.45 56.62 51.35 35.94 58.98 52.20 35.45 58.23 49.88 35.62 58.78 49.60 34.15 59.02 3 0 14.26-999 ?-999 ?-999 ? O3 PO4 B 160 mASN^B 158 51.65 36.81 59.92 50.87 37.27 60.35 53.39 36.26 61.55 52.80 36.44 62.62 53.03 37.06 60.28 53.29 38.55 60.41 2 0 14.98-999 ?-999 ?-999 ? O3 PO4 B 160 mLYS^B 159 54.33 35.33 61.40 54.78 35.35 60.51 56.00 33.77 62.22 56.60 33.90 61.13 54.65 34.38 62.46 53.61 33.25 62.54 2 0 -14.81-999 ?-999 ?-999 ? O3 PO4 B 160smPRO^C 32 28.77 -17.67 64.20 29.67 -18.10 64.27 27.46 -15.59 64.54 27.12 -14.71 63.74 27.46 -17.05 64.10 26.59 -17.90 65.04 3 0 34.58-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 33 27.85 -15.33 65.80 28.23 -16.13 66.26 28.79 -12.94 66.06 28.63 -11.75 66.37 27.72 -13.99 66.44 27.66 -14.14 67.97 2 0 31.06-999 ?-999 ?-999 ? O1 PO4 C 161 mTYR^C 34 29.88 -13.38 65.42 29.94 -14.38 65.37 30.32 -11.80 63.57 30.85 -10.80 63.09 30.87 -12.47 64.83 32.17 -13.24 64.49 3 0 32.23-999 ?-999 ?-999 ? O1 PO4 C 161 mGLU^C 35 29.25 -12.39 63.02 28.92 -13.18 63.54 27.42 -11.01 62.01 26.82 -10.58 61.03 28.62 -11.94 61.79 28.19 -13.15 60.94 2 0 32.84-999 ?-999 ?-999 ? O1 PO4 C 161 mGLU^C 36 27.06 -10.69 63.26 27.69 -10.98 63.98 26.00 -8.46 63.48 26.94 -7.92 64.07 25.80 -9.96 63.50 25.14 -10.41 64.79 2 0 29.41-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 37 25.08 -7.80 62.79 24.33 -8.38 62.48 23.74 -5.75 62.73 23.24 -4.96 61.90 25.13 -6.37 62.51 25.60 -6.14 61.08 2 0 27.74-999 ?-999 ?-999 ? O1 PO4 C 161 mGLU^C 38 23.16 -6.08 63.89 23.73 -6.61 64.51 21.71 -4.51 65.16 22.56 -4.34 66.01 21.79 -5.69 64.21 21.06 -6.88 64.87 2 0 25.11-999 ?-999 ?-999 ? O1 PO4 C 161 mILE^C 39 20.65 -3.69 65.01 20.19 -3.77 64.13 19.31 -3.55 66.99 18.42 -4.27 66.54 20.22 -2.78 66.07 19.51 -1.53 65.48 3 0 21.65-999 ?-999 ?-999 ? O1 PO4 C 161 mTHR^C 40 19.58 -3.45 68.30 20.35 -2.86 68.51 17.95 -3.22 70.22 17.06 -3.69 70.95 18.80 -4.15 69.32 19.73 -5.03 70.18 2 0 19.73-999 ?-999 ?-999 ? O1 PO4 C 161 mLYS^C 41 18.20 -1.92 70.17 18.92 -1.69 69.50 17.71 0.47 70.42 18.78 0.76 69.90 17.49 -0.92 71.00 18.04 -0.93 72.44 2 0 16.22-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 42 16.66 1.31 70.45 15.80 0.89 70.75 16.24 3.50 71.27 15.11 3.34 71.70 16.75 2.70 70.07 15.96 3.03 68.78 3 0 15.07-999 ?-999 ?-999 ? O1 PO4 C 161 mGLY^C 43 17.10 4.35 71.81 17.95 4.46 71.29 17.04 6.53 72.87 17.63 6.95 71.86 16.81 5.06 73.05-999.99-999.99-999.99 1 0 11.42-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 44 16.55 7.32 73.83 16.00 6.83 74.51 16.94 9.26 75.28 16.34 8.69 76.19 16.80 8.76 73.86 15.72 9.55 73.14 2 0 9.90-999 ?-999 ?-999 ? O1 PO4 C 161 mTYR^C 45 17.71 10.34 75.46 18.19 10.66 74.64 18.08 12.45 76.59 18.41 12.92 75.50 17.83 10.97 76.77 18.92 10.31 77.61 3 0 7.43-999 ?-999 ?-999 ? O1 PO4 C 161 mHIS^C 46 17.86 13.19 77.67 17.50 12.68 78.46 19.01 14.94 78.88 18.63 14.72 80.04 18.10 14.61 77.70 16.76 15.35 77.82 3 0 8.44-999 ?-999 ?-999 ? O1 PO4 C 161 mARG^C 47 20.20 15.48 78.57 20.40 15.50 77.59 21.04 17.50 79.72 20.83 18.21 78.74 21.11 15.98 79.59 22.56 15.57 79.28 2 0 9.51-999 ?-999 ?-999 ? O1 PO4 C 161 mPHE^C 48 21.22 17.99 80.94 21.40 17.30 81.65 21.85 19.76 82.53 21.90 18.92 83.45 21.16 19.42 81.21 19.70 19.88 81.26 3 0 11.78-999 ?-999 ?-999 ? O2 PO4 C 161 mTYR^C 49 22.42 20.95 82.61 22.46 21.46 81.75 21.74 21.63 84.84 20.77 22.33 84.50 22.92 21.44 83.90 23.72 22.76 83.75 3 0 13.65-999 ?-999 ?-999 ? O2 PO4 C 161 mSER^C 50 21.83 21.02 86.01 22.68 20.50 86.14 20.79 22.45 87.72 19.79 22.81 88.32 20.79 21.10 87.02 21.00 19.99 88.06 2 0 12.19-999 ?-999 ?-999 ? O2 PO4 C 161 mGLY^C 51 21.92 23.17 87.66 22.60 22.77 87.05 22.80 24.17 89.76 23.13 25.10 90.48 22.13 24.42 88.43-999.99-999.99-999.99 1 0 15.92-999 ?-999 ?-999 ? O2 PO4 C 161 mASP^C 52 23.00 22.89 90.09 22.62 22.23 89.45 25.23 22.36 91.01 25.64 22.05 89.89 23.73 22.51 91.29 23.22 21.16 91.82 2 0 15.86-999 ?-999 ?-999 ? O2 PO4 C 161 mLYS^C 53 26.03 22.56 92.06 25.58 23.00 92.84 27.74 21.11 93.16 27.15 21.14 94.25 27.43 22.15 92.07 28.31 23.39 92.29 2 0 17.40-999 ?-999 ?-999 ? O5 PG4 B 164 mASP^C 54 28.67 20.21 92.88 28.91 20.21 91.91 30.21 20.06 94.88 31.23 20.64 94.48 29.28 19.31 93.88 30.07 18.21 93.15 2 0 17.59-999 ?-999 ?-999 ? O5 PG4 B 164 mALA^C 55 29.91 19.98 96.18 29.10 19.42 96.34 32.24 20.40 97.28 33.02 21.36 97.32 30.70 20.64 97.25 30.12 20.29 98.61 2 0 19.64-999 ?-999 ?-999 ? O5 PG4 B 164 mILE^C 56 32.65 19.13 97.29 31.90 18.47 97.24 34.87 19.23 96.17 35.90 19.90 96.35 34.05 18.74 97.37 34.20 17.21 97.42 3 0 18.57-999 ?-999 ?-999 ? O5 PG4 B 164 mTHR^C 57 34.41 18.89 94.96 33.53 18.43 94.95 34.81 20.57 93.17 35.58 21.13 92.36 35.17 19.20 93.75 34.96 18.13 92.67 2 0 14.76-999 ?-999 ?-999 ? O5 PG4 B 164 mGLY^C 58 33.65 21.07 93.56 33.19 20.55 94.28 32.48 22.11 91.60 32.03 23.08 90.99 33.11 22.30 92.96-999.99-999.99-999.99 1 0 14.79-999 ?-999 ?-999 ? O5 PG4 B 164 mGLU^C 59 32.40 20.87 91.12 32.65 20.17 91.78 30.50 20.82 89.48 29.66 20.56 90.35 31.99 20.60 89.73 32.39 19.19 89.35 2 0 12.57-999 ?-999 ?-999 ? O5 PG4 B 164 mASN^C 60 30.16 21.28 88.27 30.93 21.54 87.68 28.10 20.02 87.82 28.73 19.04 87.42 28.75 21.38 87.90 28.56 22.08 86.55 2 0 13.62-999 ?-999 ?-999 ? O5 PG4 B 164 mILE^C 61 26.84 19.98 88.23 26.49 20.85 88.56 25.26 18.75 86.88 24.56 19.73 86.55 26.05 18.75 88.17 25.06 18.65 89.34 3 0 13.95-999 ?-999 ?-999 ? O2 PO4 C 161 mVAL^C 62 25.35 17.64 86.14 26.01 16.97 86.48 23.56 16.30 85.19 23.95 15.16 85.48 24.56 17.43 84.95 25.45 17.09 83.73 3 0 11.78-999 ?-999 ?-999 ? O2 PO4 C 161 mALA^C 63 22.27 16.62 85.13 22.09 17.59 84.99 20.98 14.97 83.91 21.06 15.67 82.88 21.24 15.58 85.27 19.97 16.18 85.86 2 0 8.02-999 ?-999 ?-999 ? O2 PO4 C 161 mGLU^C 64 20.66 13.66 83.89 20.67 13.23 84.80 18.98 12.28 82.87 18.79 11.52 83.82 20.34 12.93 82.68 21.38 11.86 82.40 2 0 -5.86-999 ?-999 ?-999 ? O1 PO4 C 161smLYS^C 65 18.06 12.61 81.96 18.40 13.24 81.26 16.47 11.22 80.77 16.42 11.70 79.63 16.69 12.12 81.97 15.70 13.29 81.89 2 0 -3.59-999 ?-999 ?-999 ? O1 PO4 C 161smGLU^C 66 16.32 9.92 81.03 16.42 9.67 81.99 14.60 9.15 79.50 13.71 9.30 80.34 16.05 8.97 79.96 16.26 7.54 80.47 2 0 -3.76-999 ?-999 ?-999 ? O1 PO4 C 161smLEU^C 67 14.35 9.17 78.20 15.15 9.14 77.60 12.34 7.83 77.75 13.03 6.82 77.55 12.95 9.22 77.73 12.82 9.87 76.34 3 0 6.76-999 ?-999 ?-999 ? O1 PO4 C 161 mASP^C 68 11.05 7.77 78.01 10.64 8.64 78.29 10.27 6.12 76.42 10.28 6.98 75.52 10.31 6.52 77.90 8.89 6.70 78.45 2 0 7.64-999 ?-999 ?-999 ? O4 PEG C 165 mARG^C 69 10.26 4.83 76.15 10.19 4.23 76.95 9.52 3.12 74.50 9.33 2.27 75.38 10.34 4.38 74.77 11.80 4.11 74.39 2 0 10.47-999 ?-999 ?-999 ? O4 PEG C 165 mTHR^C 70 9.10 3.01 73.24 9.04 3.88 72.76 9.61 1.63 71.36 9.97 2.65 70.75 8.77 1.73 72.64 7.25 1.64 72.33 2 0 12.78-999 ?-999 ?-999 ? O4 PEG C 165 mASN^C 71 9.99 0.40 71.01 9.75 -0.30 71.68 9.93 -0.85 68.87 9.19 -1.73 69.34 10.69 0.12 69.76 12.07 -0.49 70.01 2 0 16.46-999 ?-999 ?-999 ? O4 PEG C 165 mASN^C 72 10.12 -0.69 67.57 10.57 0.17 67.32 10.88 -1.86 65.66 11.08 -1.06 64.75 9.72 -1.69 66.62 8.41 -1.31 65.91 2 0 19.02-999 ?-999 ?-999 ? C1 PEG C 165 mILE^C 73 11.65 -2.91 65.89 11.32 -3.51 66.62 12.59 -4.31 64.18 12.27 -5.43 64.62 12.88 -3.16 65.13 14.05 -3.51 66.07 3 0 22.43-999 ?-999 ?-999 ? C1 PEG C 165 mASP^C 74 12.63 -4.01 62.90 12.95 -3.08 62.72 13.45 -5.20 60.97 13.67 -4.57 59.91 12.23 -4.93 61.84 11.09 -4.28 61.05 2 0 25.19-999 ?-999 ?-999 ? C1 PEG C 165 mSER^C 75 14.20 -6.22 61.36 13.82 -6.72 62.14 15.34 -6.94 59.23 16.14 -6.51 58.40 15.48 -6.57 60.70 16.16 -7.70 61.46 2 0 27.82-999 ?-999 ?-999 ? O1 PO4 C 161 mGLU^C 76 14.34 -7.75 58.91 13.71 -7.97 59.65 13.87 -7.13 56.54 14.05 -7.33 55.33 14.21 -8.23 57.55 13.21 -9.40 57.48 2 0 30.89-999 ?-999 ?-999 ? C1 PEG C 165 mHIS^C 77 13.37 -5.99 57.03 13.19 -6.02 58.02 14.08 -3.65 56.47 13.94 -2.57 55.88 13.11 -4.82 56.21 11.66 -4.35 56.35 3 0 29.37-999 ?-999 ?-999 ? C1 PEG C 165 mGLY^C 78 15.05 -3.86 57.34 14.98 -4.72 57.85 15.73 -1.60 58.20 16.39 -0.56 57.99 16.12 -2.89 57.51-999.99-999.99-999.99 1 0 28.75-999 ?-999 ?-999 ? C2 PEG C 165 mVAL^C 79 14.73 -1.69 59.08 14.43 -2.63 59.25 13.99 -0.70 61.24 13.51 -1.74 61.69 14.11 -0.52 59.72 12.69 -0.30 59.18 3 0 24.99-999 ?-999 ?-999 ? C2 PEG C 165 mALA^C 80 14.38 0.32 62.00 14.79 1.07 61.47 13.48 1.66 63.77 13.95 2.73 63.42 14.23 0.37 63.45 15.59 0.36 64.10 2 0 22.05-999 ?-999 ?-999 ? C2 PEG C 165 mTHR^C 81 12.31 1.57 64.41 12.02 0.64 64.62 11.34 2.81 66.27 11.29 1.77 66.96 11.53 2.76 64.74 10.18 2.77 64.04 2 0 18.51-999 ?-999 ?-999 ? C2 PEG C 165 mALA^C 82 11.27 4.02 66.79 11.43 4.75 66.13 9.96 5.36 68.36 9.92 6.29 67.56 10.99 4.25 68.19 12.28 4.60 68.94 2 0 15.18-999 ?-999 ?-999 ? C2 PEG C 165 mVAL^C 83 9.11 5.23 69.38 9.10 4.32 69.80 8.79 6.67 71.25 8.82 5.80 72.14 8.28 6.32 69.85 6.79 5.95 69.90 3 0 11.51-999 ?-999 ?-999 ? C2 PEG C 165 mPHE^C 84 9.21 7.92 71.43 9.18 8.49 70.61 8.58 9.22 73.37 7.89 9.97 72.71 9.67 8.39 72.72 10.96 9.21 72.61 3 0 9.84-999 ?-999 ?-999 ? C2 PEG C 165 mTHR^C 85 8.42 9.05 74.68 8.97 8.31 75.07 8.33 10.64 76.49 9.14 10.04 77.21 7.52 9.90 75.45 6.40 9.09 76.12 2 0 6.17-999 ?-999 ?-999 ? C3 PEG C 165 mILE^C 86 8.14 11.94 76.57 7.47 12.32 75.93 8.25 12.51 78.90 7.06 12.79 79.12 8.86 12.73 77.53 8.83 14.24 77.19 3 0 -5.66-999 ?-999 ?-999 ? C4 PEG C 165smPRO^C 87 9.04 12.02 79.86 9.99 11.85 79.61 7.94 13.07 81.85 8.32 14.17 81.46 8.44 11.79 81.18 9.58 11.14 81.99 3 0 4.28-999 ?-999 ?-999 ? C4 PEG C 165 mALA^C 88 7.10 12.94 82.88 6.87 11.99 83.09 7.73 14.89 84.21 8.79 14.33 84.55 6.59 14.09 83.61 5.59 13.65 84.74 2 0 4.78-999 ?-999 ?-999 ? C4 PEG C 165 mALA^C 89 7.53 16.19 84.33 6.70 16.51 83.88 8.58 16.54 86.52 7.62 16.01 87.10 8.47 17.05 85.08 8.02 18.51 85.05 2 0 8.45-999 ?-999 ?-999 ? C4 PEG C 165 mGLY^C 90 9.76 16.72 87.10 10.43 17.18 86.53 11.46 16.40 88.80 12.31 16.29 87.92 10.00 16.26 88.46-999.99-999.99-999.99 1 0 8.30-999 ?-999 ?-999 ? O2 PO4 C 161 mGLY^C 91 11.76 16.64 90.08 10.97 16.71 90.69 13.74 17.96 89.76 13.06 18.97 89.62 13.15 16.77 90.50-999.99-999.99-999.99 1 0 8.22-999 ?-999 ?-999 ? O2 PO4 C 161 mLYS^C 92 14.97 17.85 89.25 15.40 16.96 89.39 15.09 19.09 87.10 15.36 20.10 86.44 15.60 18.96 88.55 17.12 18.84 88.60 2 0 9.05-999 ?-999 ?-999 ? O2 PO4 C 161 mPHE^C 93 14.35 18.08 86.64 14.27 17.33 87.30 12.41 18.83 85.44 11.29 18.27 85.47 13.72 18.06 85.32 13.49 16.62 84.84 3 0 7.85-999 ?-999 ?-999 ? O2 PO4 C 161 mTHR^C 94 12.57 20.14 85.53 13.51 20.44 85.40 10.63 21.19 84.51 11.01 20.71 83.44 11.46 21.05 85.78 11.98 22.43 86.18 2 0 11.32-999 ?-999 ?-999 ? O2 PO4 C 161 mGLU^C 95 9.47 21.81 84.62 9.21 22.12 85.54 9.35 22.90 82.41 9.23 22.68 81.22 8.67 21.99 83.42 7.27 22.48 83.72 2 0 11.89-999 ?-999 ?-999 ? C4 PEG C 165 mALA^C 96 10.08 23.91 82.88 10.02 24.04 83.87 11.91 23.89 81.23 12.10 24.06 80.01 10.89 24.73 81.99 11.56 25.89 82.79 2 0 15.02-999 ?-999 ?-999 ? C4 PEG C 165 mGLU^C 97 12.54 22.94 81.93 12.30 22.90 82.90 12.83 21.07 80.35 13.31 20.81 79.25 13.51 22.06 81.28 14.37 21.32 82.31 2 0 12.64-999 ?-999 ?-999 ? O2 PO4 C 161 mARG^C 98 11.72 20.50 80.79 11.47 20.73 81.73 10.55 20.30 78.62 10.56 19.66 77.55 10.94 19.61 79.95 9.68 19.20 80.70 2 0 10.65-999 ?-999 ?-999 ? C4 PEG C 165 mALA^C 99 10.25 21.60 78.69 10.36 21.98 79.61 10.91 22.51 76.44 10.61 22.82 75.27 9.81 22.37 77.52 9.30 23.75 77.96 2 0 12.56-999 ?-999 ?-999 ? O2 PEG C 165 mLYS^C 100 12.15 22.24 76.81 12.24 21.94 77.76 13.49 21.15 75.03 14.24 21.20 74.04 13.28 22.39 75.89 14.56 22.67 76.66 2 0 14.98-999 ?-999 ?-999 ? C4 PEG C 165 mVAL^C 101 12.89 20.02 75.42 12.29 20.11 76.21 12.30 18.81 73.42 11.10 19.06 73.43 13.09 18.78 74.70 12.72 17.53 75.53 3 0 12.92-999 ?-999 ?-999 ? C4 PEG C 165 mSER^C 102 12.98 18.58 72.31 13.93 18.31 72.45 12.92 17.68 70.00 14.08 17.30 70.07 12.37 18.71 71.01 12.59 20.15 70.51 2 0 14.15-999 ?-999 ?-999 ? C2 PEG C 165 mLEU^C 103 12.05 17.24 69.10 11.13 17.61 69.21 13.53 16.88 67.16 14.35 16.12 66.64 12.42 16.31 68.04 11.18 15.97 67.21 3 0 14.91-999 ?-999 ?-999 ? C2 PEG C 165 mSER^C 104 13.57 18.21 67.04 12.82 18.66 67.53 15.99 19.01 66.91 16.93 19.35 66.21 14.58 18.95 66.30 14.10 20.41 66.12 2 0 18.42-999 ?-999 ?-999 ? C2 PEG C 165 mASN^C 105 16.13 18.70 68.19 15.28 18.47 68.66 17.56 17.57 69.86 17.94 17.78 71.00 17.44 18.72 68.83 17.64 20.08 69.52 2 0 17.81-999 ?-999 ?-999 ? O1 PO4 C 161 mLEU^C 106 17.24 16.36 69.42 17.11 16.34 68.43 18.34 14.31 70.23 18.91 14.13 69.18 17.10 15.19 70.28 15.91 14.37 69.77 3 0 14.82-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 107 18.72 13.74 71.38 18.19 14.05 72.17 19.21 11.39 71.41 18.45 10.99 72.30 19.81 12.76 71.46 20.64 12.93 72.76 3 0 13.35-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 108 19.53 10.68 70.34 20.10 11.18 69.69 20.33 8.46 70.23 21.41 8.88 69.81 19.09 9.31 70.14 18.41 9.14 68.76 3 0 13.91-999 ?-999 ?-999 ? O1 PO4 C 161 mTYR^C 109 20.20 7.25 70.78 19.29 7.06 71.15 20.75 4.91 70.54 19.55 4.67 70.56 21.26 6.30 70.84 21.95 6.29 72.22 3 0 14.16-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 110 21.67 4.01 70.25 22.61 4.34 70.26 22.15 1.64 70.74 23.18 1.97 71.32 21.30 2.65 69.96 21.42 2.35 68.43 3 0 16.05-999 ?-999 ?-999 ? O1 PO4 C 161 mASN^C 111 21.67 0.41 70.80 20.69 0.35 70.60 22.54 -1.52 69.83 21.55 -1.55 69.08 22.50 -0.72 71.13 21.90 -1.60 72.25 2 0 17.18-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 112 23.67 -2.18 69.59 24.38 -2.01 70.28 24.45 -4.37 68.89 24.83 -4.51 70.07 23.87 -3.05 68.43 24.86 -2.41 67.43 3 0 21.00-999 ?-999 ?-999 ? O1 PO4 C 161 mSER^C 113 24.57 -5.32 67.97 24.27 -5.02 67.06 26.48 -6.59 68.90 27.23 -5.67 68.64 25.08 -6.66 68.27 25.20 -7.47 66.98 2 0 23.80-999 ?-999 ?-999 ? O1 PO4 C 161 mTHR^C 114 26.84 -7.61 69.67 26.16 -8.33 69.75 29.31 -7.32 69.36 29.43 -7.97 68.34 28.16 -7.61 70.33 28.39 -8.98 70.98 2 0 24.55-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 115 30.11 -6.30 69.66 29.83 -5.80 70.49 30.99 -5.34 67.48 31.89 -5.19 66.65 31.29 -5.94 68.86 32.24 -7.16 68.71 2 0 26.02-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 116 29.73 -4.98 67.22 29.05 -5.25 67.91 29.74 -2.79 66.25 29.87 -2.35 67.43 29.40 -4.24 66.01 27.90 -4.41 65.64 2 0 25.84-999 ?-999 ?-999 ? O1 PO4 C 161 mARG^C 117 29.91 -2.04 65.17 29.84 -2.57 64.32 29.23 0.11 64.23 28.95 -0.44 63.16 30.18 -0.60 65.21 31.62 -0.31 64.78 2 0 25.19-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 118 28.77 1.32 64.57 29.15 1.66 65.44 28.40 3.31 63.15 29.02 4.09 63.85 27.80 2.07 63.75 26.58 2.58 64.57 3 0 24.19-999 ?-999 ?-999 ? O1 PO4 C 161 mTHR^C 119 28.17 3.51 61.86 27.68 2.75 61.42 27.34 5.34 60.53 26.62 4.66 59.80 28.58 4.71 61.15 29.55 4.37 60.01 2 0 25.54-999 ?-999 ?-999 ? C6 PG4 B 164 mPRO^C 120 27.11 6.64 60.78 27.65 7.09 61.49 26.46 7.30 58.52 27.63 7.56 58.13 26.10 7.30 59.98 26.08 8.74 60.50 3 0 25.83-999 ?-999 ?-999 ? O1 PO4 C 161 mLEU^C 121 25.46 7.04 57.70 24.61 6.78 58.16 25.55 8.58 55.93 24.55 9.24 56.29 25.61 7.13 56.26 24.50 6.40 55.52 3 0 28.62-999 ?-999 ?-999 ? C6 PG4 B 164 mASP^C 122 26.58 9.05 55.21 27.22 8.34 54.91 25.47 11.25 54.90 24.53 10.93 54.17 26.78 10.47 54.89 27.49 10.64 53.51 2 0 27.44-999 ?-999 ?-999 ? C6 PG4 B 164 mGLY^C 123 25.46 12.28 55.73 26.33 12.42 56.21 23.64 12.92 57.30 23.24 13.88 57.95 24.30 13.12 55.95-999.99-999.99-999.99 1 0 26.95-999 ?-999 ?-999 ? O4 PG4 B 164 mSER^C 124 23.51 11.67 57.73 23.88 10.97 57.12 23.66 11.89 60.21 24.87 11.89 60.18 22.87 11.38 59.01 22.63 9.88 59.15 2 0 25.74-999 ?-999 ?-999 ? O1 PO4 C 161 mPRO^C 125 22.97 12.27 61.28 21.97 12.27 61.18 24.20 11.47 63.24 23.71 10.34 63.11 23.67 12.66 62.47 22.58 13.35 63.29 3 0 22.85-999 ?-999 ?-999 ? O1 PO4 C 161 mLYS^C 126 25.18 11.74 64.09 25.51 12.69 64.04 24.67 10.42 66.07 23.82 11.24 66.38 25.70 10.75 65.01 26.96 11.28 65.69 2 0 21.11-999 ?-999 ?-999 ? O1 PO4 C 161 mPHE^C 127 24.78 9.22 66.62 25.37 8.59 66.12 24.77 9.52 69.02 25.98 9.76 69.00 24.08 8.87 67.84 23.99 7.35 68.00 3 0 17.79-999 ?-999 ?-999 ? O1 PO4 C 161 mGLY^C 128 24.00 9.87 70.04 23.02 9.76 69.87 24.90 11.86 71.25 25.53 12.35 72.18 24.58 10.37 71.28-999.99-999.99-999.99 1 0 15.13-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 129 24.45 12.56 70.21 24.04 11.99 69.49 23.16 14.58 69.74 22.35 13.88 69.10 24.53 14.03 70.11 25.58 14.50 69.08 3 0 16.78-999 ?-999 ?-999 ? O1 PO4 C 161 mPRO^C 130 22.89 15.85 70.08 23.61 16.33 70.58 21.46 16.63 68.22 22.32 17.25 67.60 21.58 16.44 69.74 21.61 17.79 70.45 3 0 16.75-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 131 20.40 16.09 67.65 19.73 15.69 68.28 18.82 16.39 65.79 17.88 16.24 66.58 20.24 16.10 66.20 20.68 14.74 65.63 2 0 19.35-999 ?-999 ?-999 ? O1 PO4 C 161 mASP^C 132 18.64 16.74 64.52 19.49 16.88 64.00 16.72 15.54 63.63 17.10 14.95 62.64 17.30 16.91 63.98 17.33 17.79 62.73 2 0 21.19-999 ?-999 ?-999 ? C2 PEG C 165 mTRP^C 133 15.78 15.07 64.45 15.56 15.70 65.20 13.69 13.90 63.76 12.91 12.96 63.88 15.13 13.77 64.27 15.21 12.96 65.58 3 0 18.90-999 ?-999 ?-999 ? C2 PEG C 165 mTHR^C 134 13.35 15.04 63.14 14.06 15.74 63.15 11.97 14.47 61.16 10.94 14.51 60.52 12.05 15.21 62.49 11.70 16.70 62.24 2 0 18.54-999 ?-999 ?-999 ? C2 PEG C 165 mARG^C 135 13.07 13.82 60.75 13.85 13.98 61.35 13.88 11.71 59.90 14.65 11.73 60.84 13.13 12.98 59.55 13.89 13.71 58.44 2 0 21.33-999 ?-999 ?-999 ? C2 PEG C 165 mGLU^C 136 13.66 10.63 59.17 12.94 10.76 58.49 15.83 9.50 58.83 16.10 10.32 57.96 14.42 9.36 59.35 13.73 8.17 58.64 2 0 22.31-999 ?-999 ?-999 ? C2 PEG C 165 mHIS^C 137 16.73 8.70 59.38 16.36 8.09 60.08 18.65 7.30 58.90 18.14 6.39 59.55 18.13 8.72 59.01 18.95 9.47 60.06 3 0 24.80-999 ?-999 ?-999 ? O1 PO4 C 161 mLYS^C 138 19.69 7.14 58.09 20.01 8.00 57.69 21.70 5.68 58.35 22.46 6.63 58.41 20.30 5.84 57.81 20.33 5.61 56.31 2 0 26.45-999 ?-999 ?-999 ? O1 PO4 C 161 mTYR^C 139 22.01 4.44 58.71 21.29 3.79 58.46 23.78 2.72 58.82 23.03 1.88 58.35 23.24 4.03 59.39 22.99 3.89 60.90 3 0 25.86-999 ?-999 ?-999 ? O1 PO4 C 161 mSER^C 140 25.09 2.55 58.89 25.59 3.36 59.21 26.25 0.65 59.79 27.05 1.26 60.51 25.74 1.29 58.52 26.87 1.50 57.52 2 0 28.08-999 ?-999 ?-999 ? O1 PO4 C 161 mVAL^C 141 25.75 -0.54 60.10 25.02 -0.87 59.49 27.19 -2.34 60.71 26.82 -3.13 59.82 26.24 -1.29 61.24 25.11 -1.98 62.05 3 0 26.76-999 ?-999 ?-999 ? O1 PO4 C 161 mMETC 142 28.41 -2.35 61.24 28.55 -1.68 61.97 29.67 -4.32 61.83 30.03 -4.02 62.98 29.43 -3.26 60.79 30.74 -2.51 60.51 2 0 29.25-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 143 29.50 -5.57 61.43 29.21 -5.67 60.48 31.22 -6.81 62.56 32.04 -6.18 61.87 29.73 -6.69 62.30 29.19 -7.99 61.65 2 0 29.89-999 ?-999 ?-999 ? O1 PO4 C 161 mALA^C 144 31.57 -7.61 63.56 30.80 -8.04 64.03 33.77 -8.37 62.71 34.96 -8.06 62.56 32.97 -7.83 63.90 33.08 -8.80 65.09 2 0 31.04-999 ?-999 ?-999 ? O1 PO4 C 161 mASP^C 145 33.11 -9.15 61.85 32.13 -9.23 62.03 33.95 -8.95 59.51 34.46 -9.40 58.49 33.79 -9.83 60.74 33.08 -11.15 60.37 2 0 34.62-999 ?-999 ?-999 ? O1 PO4 C 161 mGLY^C 146 33.52 -7.70 59.60 33.06 -7.49 60.46 32.50 -6.55 57.60 32.43 -5.59 56.86 33.71 -6.74 58.51-999.99-999.99-999.99 1 0 34.24-999 ?-999 ?-999 ? C6 PG4 B 164 mTHR^C 147 31.53 -7.46 57.65 31.72 -8.23 58.26 29.38 -6.29 57.52 29.53 -5.97 58.71 30.30 -7.31 56.86 29.58 -8.64 56.72 2 0 34.52-999 ?-999 ?-999 ? O1 PO4 C 161 mLYS^C 148 28.46 -5.75 56.75 28.40 -6.16 55.84 26.16 -4.88 56.91 25.79 -5.82 56.19 27.63 -4.64 57.20 28.07 -3.34 56.54 2 0 32.01-999 ?-999 ?-999 ? O1 PO4 C 161 mLYS^C 149 25.33 -4.02 57.49 25.78 -3.40 58.13 23.44 -2.53 57.39 23.79 -1.84 58.35 23.89 -3.98 57.25 23.15 -4.89 58.24 2 0 30.53-999 ?-999 ?-999 ? O1 PO4 C 161 mILE^C 150 22.67 -2.06 56.42 22.48 -2.71 55.68 20.85 -0.70 57.22 19.97 -1.51 56.96 22.16 -0.70 56.46 21.92 -0.13 55.04 3 0 29.59-999 ?-999 ?-999 ? O1 PO4 C 161 mTRP^C 151 20.74 0.21 58.16 21.56 0.77 58.30 18.95 1.76 58.68 19.67 2.77 58.66 19.52 0.38 58.92 19.81 0.24 60.40 3 0 26.50-999 ?-999 ?-999 ? O1 PO4 C 161 mTHR^C 152 17.64 1.82 58.50 17.21 0.94 58.32 16.39 3.27 60.00 15.70 2.37 60.50 16.94 3.10 58.58 15.76 3.12 57.59 2 0 25.83-999 ?-999 ?-999 ? C2 PEG C 165 mVAL^C 153 16.63 4.42 60.63 17.17 5.07 60.08 15.16 5.88 61.94 15.46 6.93 61.38 16.14 4.71 61.99 17.33 4.98 62.97 3 0 22.17-999 ?-999 ?-999 ? O1 PO4 C 161 mLYS^C 154 13.96 5.65 62.45 13.83 4.73 62.81 12.39 6.79 63.88 12.04 5.78 64.50 12.92 6.69 62.46 11.77 6.36 61.51 2 0 19.47-999 ?-999 ?-999 ? C2 PEG C 165 mVAL^C 155 12.28 8.02 64.38 12.58 8.76 63.77 10.75 9.33 65.73 10.73 10.22 64.87 11.78 8.23 65.70 12.93 8.52 66.76 3 0 15.93-999 ?-999 ?-999 ? C2 PEG C 165 mTHR^C 156 9.88 9.26 66.73 9.98 8.45 67.30 8.86 10.51 68.49 9.44 9.75 69.28 8.88 10.26 66.98 7.48 9.79 66.50 2 0 12.85-999 ?-999 ?-999 ? C2 PEG C 165 mLEU^C 157 8.19 11.59 68.88 7.64 12.01 68.16 6.86 12.57 70.67 6.18 13.29 69.93 8.24 12.10 70.24 9.23 13.27 70.31 3 0 9.75-999 ?-999 ?-999 ? C2 PEG C 165 mASN^C 158 6.46 12.15 71.86 7.11 11.54 72.31 5.43 13.13 73.83 6.39 12.76 74.54 5.20 12.52 72.48 4.36 11.29 72.72 2 0 6.16-999 ?-999 ?-999 ? C2 PEG C 165 mLYS^C 159 4.53 14.01 74.22 3.76 14.15 73.60 3.36 14.90 76.17 2.29 14.68 75.57 4.69 14.71 75.48 5.38 16.05 75.25 2 0 -4.52-999 ?-999 ?-999 ? C2 PEG C 165smLEU^D 31 -3.90 33.08 45.21 -3.96 33.35 44.24 -3.33 31.21 46.75 -2.17 30.98 47.12 -3.81 32.67 46.64 -5.16 32.88 47.35 3 0 10.53-999 ?-999 ?-999 ? O2 PO4 D 163 mPRO^D 32 -4.20 30.23 46.41 -5.09 30.53 46.07 -2.60 28.42 45.70 -1.83 27.53 46.08 -3.81 28.81 46.56 -5.06 28.05 46.11 3 0 8.26-999 ?-999 ?-999 ? O2 PO4 D 163 mALA^D 33 -2.44 29.08 44.55 -3.17 29.74 44.36 0.05 29.21 44.33 1.06 28.54 44.11 -1.30 28.86 43.66 -1.48 29.65 42.36 2 0 5.20-999 ?-999 ?-999 ? O2 PO4 D 163 mTYR^D 34 0.03 30.25 45.17 -0.88 30.65 45.29 1.64 29.87 47.03 2.73 30.04 47.57 1.22 30.75 45.85 0.97 32.21 46.31 3 0 7.41-999 ?-999 ?-999 ? O4 PO4 D 163 mGLU^D 35 0.74 28.94 47.42 -0.09 28.96 46.87 1.49 26.63 48.13 1.77 25.82 48.99 0.94 28.00 48.54 -0.39 27.76 49.29 2 0 8.30-999 ?-999 ?-999 ? O4 PO4 D 163 mGLU^D 36 1.65 26.37 46.84 1.49 27.15 46.24 3.52 24.78 46.46 4.33 25.56 45.96 2.03 25.03 46.38 1.57 24.83 44.94 2 0 -5.67-999 ?-999 ?-999 ? O4 PO4 D 163smALA^D 37 3.85 23.66 47.10 3.06 23.13 47.41 5.32 21.75 46.97 5.83 20.94 47.75 5.21 23.24 47.33 5.58 23.50 48.80 2 0 7.62-999 ?-999 ?-999 ? O4 PO4 D 163 mGLU^D 38 4.86 21.41 45.76 4.55 22.17 45.20 5.99 19.68 44.43 6.54 20.54 43.74 4.82 20.03 45.32 3.56 19.74 44.47 2 0 7.61-999 ?-999 ?-999 ? O4 PO4 D 163 mILE^D 39 6.31 18.38 44.44 6.00 17.91 45.26 5.98 17.11 42.44 5.06 16.42 42.90 7.05 17.72 43.36 8.04 16.65 43.90 3 0 9.12-999 ?-999 ?-999 ? O3 PO4 D 163 mTHR^D 40 6.08 17.39 41.14 6.87 17.95 40.92 5.68 15.93 39.09 4.92 15.41 38.27 5.12 16.90 40.15 4.47 18.09 39.43 2 0 7.74-999 ?-999 ?-999 ? O3 PO4 D 163 mLYS^D 41 6.97 15.66 39.14 7.46 16.18 39.85 8.98 14.39 38.78 9.66 15.27 39.32 7.61 14.71 38.24 7.77 15.29 36.83 2 0 10.92-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 42 9.39 13.14 38.62 8.67 12.52 38.29 11.31 12.04 37.64 10.73 11.07 37.14 10.78 12.72 38.91 10.90 11.75 40.12 3 0 14.40-999 ?-999 ?-999 ? O3 PO4 D 163 mGLY^D 43 12.45 12.53 37.17 12.81 13.28 37.73 14.59 11.79 36.24 15.12 12.18 37.28 13.13 12.04 35.99-999.99-999.99-999.99 1 0 16.82-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 44 15.25 11.12 35.31 14.67 10.81 34.55 17.41 10.87 34.07 16.83 10.43 33.08 16.70 10.89 35.42 16.99 9.55 36.16 2 0 20.29-999 ?-999 ?-999 ? O3 PO4 D 163 mTYR^D 45 18.67 11.30 34.09 18.93 11.69 34.97 20.80 10.40 33.34 21.32 10.50 34.47 19.59 11.21 32.97 20.05 12.61 32.57 3 0 22.91-999 ?-999 ?-999 ? O3 PO4 D 163 mHIS^D 46 21.28 9.64 32.38 20.67 9.54 31.60 23.54 9.83 31.62 23.27 10.06 30.45 22.60 9.01 32.46 22.55 7.59 31.92 3 0 26.65-999 ?-999 ?-999 ? O3 PO4 D 163 mARG^D 47 24.63 10.29 32.23 24.68 10.05 33.20 26.86 10.26 31.26 27.22 9.42 32.09 25.65 11.08 31.53 26.09 12.26 32.36 2 0 28.38-999 ?-999 ?-999 ? O3 PO4 D 163 mPHE^D 48 27.53 10.54 30.15 27.10 11.23 29.57 29.70 10.79 29.02 29.22 11.60 28.20 28.78 9.86 29.82 28.55 8.54 29.08 3 0 32.07-999 ?-999 ?-999 ? O3 PO4 D 163 mTYR^D 49 31.01 10.67 29.28 31.21 10.02 30.01 32.06 11.01 27.11 32.02 9.83 26.81 32.04 11.44 28.55 33.45 11.29 29.19 3 0 34.68-999 ?-999 ?-999 ? O3 PO4 D 163 mSER^D 50 32.09 11.99 26.23 32.10 12.90 26.64 33.44 12.20 24.19 34.09 13.12 24.71 32.11 11.75 24.78 31.00 12.55 24.09 2 0 35.98-999 ?-999 ?-999 ? O3 PO4 D 163 mGLY^D 51 33.81 11.57 23.08 33.22 10.80 22.83 34.65 13.15 21.32 35.57 13.77 20.76 34.97 12.01 22.29-999.99-999.99-999.99 1 0 37.16-999 ?-999 ?-999 ? C4 PEG A 166 mASP^D 52 33.36 13.46 21.15 32.72 12.86 21.62 33.19 15.94 21.05 33.38 15.99 22.29 32.94 14.59 20.32 31.47 14.53 19.96 2 0 34.78-999 ?-999 ?-999 ? C4 PEG A 166 mLYS^D 53 33.14 17.02 20.28 32.80 16.87 19.35 32.52 19.34 20.45 31.75 19.16 19.50 33.55 18.31 20.79 34.88 18.76 20.20 2 0 -31.11-999 ?-999 ?-999 ? C4 PEG A 166smASP^D 54 32.55 20.42 21.22 33.13 20.31 22.02 32.57 22.41 19.83 33.76 22.74 20.00 31.83 21.66 20.94 31.82 22.47 22.24 2 0 28.43-999 ?-999 ?-999 ? C4 PEG A 166 mALA^D 55 31.92 22.63 18.69 30.97 22.33 18.69 33.17 24.65 17.88 34.20 25.07 17.34 32.60 23.27 17.54 31.66 23.39 16.34 2 0 26.33-999 ?-999 ?-999 ? C4 PEG A 166 mILE^D 56 32.48 25.37 18.77 31.69 24.90 19.18 34.13 26.78 19.95 34.98 27.65 19.74 32.87 26.74 19.08 31.71 27.52 19.75 3 0 23.10-999 ?-999 ?-999 ? C4 PEG A 166 mTHR^D 57 34.24 25.86 20.91 33.52 25.17 20.92 36.44 24.88 21.56 37.62 25.12 21.88 35.35 25.90 21.87 34.85 25.69 23.30 2 0 23.64-999 ?-999 ?-999 ? C4 PEG A 166 mGLY^D 58 36.04 23.74 21.00 35.09 23.74 20.70 37.04 21.73 22.09 37.82 20.79 22.13 36.93 22.59 20.83-999.99-999.99-999.99 1 0 -26.31-999 ?-999 ?-999 ? C4 PEG A 166smGLU^D 59 36.27 22.07 23.12 35.71 22.88 22.97 35.44 20.04 24.16 34.49 20.03 23.36 36.27 21.31 24.37 35.64 22.11 25.52 2 0 28.45-999 ?-999 ?-999 ? C4 PEG A 166 mASN^D 60 35.79 18.98 24.87 36.65 19.05 25.36 33.57 18.12 25.47 33.42 19.08 26.22 34.93 17.80 24.88 35.61 16.64 25.60 2 0 32.13-999 ?-999 ?-999 ? C4 PEG A 166 mILE^D 61 32.57 17.32 25.10 32.82 16.64 24.41 30.90 16.15 26.47 31.58 15.14 26.34 31.23 17.43 25.67 30.14 17.72 24.59 3 0 33.37-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 62 29.92 16.28 27.35 29.63 17.23 27.49 27.97 14.95 27.44 27.17 15.88 27.31 29.33 15.17 28.06 29.17 15.46 29.56 3 0 31.26-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 63 27.71 13.70 27.08 28.45 13.05 27.25 25.52 12.80 27.56 25.99 12.32 28.61 26.45 13.33 26.48 26.66 12.27 25.38 2 0 29.96-999 ?-999 ?-999 ? O3 PO4 D 163 mGLU^D 64 24.21 12.87 27.29 23.98 13.31 26.42 21.97 11.79 27.55 21.49 12.33 26.51 23.22 12.32 28.22 22.85 13.32 29.34 2 0 26.96-999 ?-999 ?-999 ? O3 PO4 D 163 mLYS^D 65 21.45 10.75 28.18 21.97 10.49 28.99 19.24 10.04 28.90 19.56 9.61 30.01 20.25 10.06 27.75 20.58 8.61 27.31 2 0 -25.94-999 ?-999 ?-999 ? O3 PO4 D 163smGLU^D 66 18.01 10.48 28.65 17.87 10.86 27.74 16.48 8.93 29.81 16.18 8.27 28.83 16.98 10.37 29.67 15.78 11.34 29.41 2 0 -22.61-999 ?-999 ?-999 ? O3 PO4 D 163smLEU^D 67 16.39 8.44 31.05 16.69 9.07 31.76 14.37 7.07 31.19 13.69 8.08 31.40 15.89 7.10 31.31 16.35 6.61 32.70 3 0 23.39-999 ?-999 ?-999 ? O3 PO4 D 163 mASP^D 68 13.83 5.92 30.81 14.49 5.22 30.55 11.93 5.64 32.24 12.68 5.23 33.13 12.41 5.70 30.79 12.08 4.39 30.04 2 0 22.70-999 ?-999 ?-999 ? O3 PO4 D 163 mARG^D 69 10.71 6.11 32.50 10.16 6.35 31.70 8.81 5.93 34.12 7.97 6.04 33.21 10.26 6.26 33.88 10.52 7.68 34.37 2 0 20.25-999 ?-999 ?-999 ? O3 PO4 D 163 mTHR^D 70 8.52 5.55 35.35 9.30 5.20 35.87 7.36 6.44 37.17 8.44 6.47 37.75 7.19 5.64 35.89 6.54 4.27 36.17 2 0 19.21-999 ?-999 ?-999 ? O3 PO4 D 163 mASN^D 71 6.31 7.13 37.56 5.54 7.09 36.92 5.11 7.45 39.62 4.02 7.18 39.07 6.31 7.88 38.81 6.16 9.38 38.52 2 0 16.51-999 ?-999 ?-999 ? O3 PO4 D 163 mASN^D 72 5.28 7.43 40.94 6.24 7.52 41.21 4.40 8.35 42.93 5.28 8.23 43.78 4.17 7.29 41.88 4.14 5.88 42.48 2 0 16.78-999 ?-999 ?-999 ? O3 PO4 D 163 mILE^D 73 3.63 9.43 42.84 2.94 9.38 42.11 2.60 10.68 44.70 1.42 10.88 44.30 3.77 10.57 43.73 3.97 11.90 42.92 3 0 13.99-999 ?-999 ?-999 ? O3 PO4 D 163 mASP^D 74 2.92 10.53 45.99 3.89 10.29 46.12 2.10 12.10 47.63 2.99 12.38 48.43 1.96 10.69 47.09 2.24 9.64 48.17 2 0 15.12-999 ?-999 ?-999 ? O3 PO4 D 163 mSER^D 75 1.25 13.00 47.15 0.61 12.64 46.47 0.94 14.57 49.06 1.54 15.40 49.73 1.26 14.39 47.59 0.27 15.24 46.79 2 0 12.42-999 ?-999 ?-999 ? O3 PO4 D 163 mGLU^D 76 -0.05 13.82 49.57 -0.43 13.18 48.90 0.63 13.86 51.96 0.71 14.61 52.94 -0.52 13.93 50.95 -1.49 12.76 51.22 2 0 15.29-999 ?-999 ?-999 ? O3 PO4 D 163 mHIS^D 77 1.52 12.91 51.71 1.37 12.42 50.85 3.99 13.09 52.14 4.99 12.89 52.82 2.62 12.61 52.61 2.62 11.09 52.81 3 0 17.33-999 ?-999 ?-999 ? O3 PO4 D 163 mGLY^D 78 4.05 13.69 50.96 3.16 13.79 50.51 6.29 13.04 50.08 7.44 13.10 50.49 5.32 14.17 50.39-999.99-999.99-999.99 1 0 15.09-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 79 5.83 12.01 49.37 4.86 12.07 49.17 6.60 10.78 47.40 5.53 10.51 46.86 6.70 10.90 48.92 6.35 9.57 49.62 3 0 16.81-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 80 7.73 11.01 46.73 8.50 11.25 47.34 8.75 9.76 44.90 9.93 9.71 45.29 7.85 10.94 45.26 8.41 12.27 44.72 2 0 15.44-999 ?-999 ?-999 ? O3 PO4 D 163 mTHR^D 81 8.16 8.77 44.24 7.21 8.93 44.00 8.94 7.40 42.36 7.98 7.75 41.67 8.89 7.55 43.89 8.28 6.30 44.51 2 0 18.32-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 82 10.05 6.87 41.86 10.74 6.64 42.55 10.89 5.33 40.21 11.73 4.94 41.01 10.22 6.67 40.42 11.08 7.78 39.81 2 0 19.16-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 83 10.50 4.64 39.15 9.69 5.03 38.70 11.72 3.78 37.30 10.96 4.19 36.41 11.17 3.45 38.67 10.20 2.26 38.55 3 0 22.44-999 ?-999 ?-999 ? O3 PO4 D 163 mPHE^D 84 13.02 3.64 37.13 13.51 3.30 37.93 14.09 2.68 35.18 14.49 1.73 35.85 13.67 3.96 35.87 14.89 4.86 36.08 3 0 23.44-999 ?-999 ?-999 ? O3 PO4 D 163 mTHR^D 85 13.97 2.66 33.85 13.49 3.46 33.48 15.34 2.19 31.91 15.18 3.38 31.56 14.49 1.58 33.03 13.35 0.74 32.42 2 0 26.40-999 ?-999 ?-999 ? O3 PO4 D 163 mILE^D 86 16.23 1.39 31.35 16.11 0.42 31.58 16.79 1.79 29.04 16.46 0.70 28.62 17.29 1.93 30.48 18.63 1.16 30.63 3 0 28.31-999 ?-999 ?-999 ? O3 PO4 D 163 mPRO^D 87 16.74 2.90 28.29 17.05 3.74 28.74 17.14 1.89 26.10 18.31 1.68 26.44 16.26 2.81 26.92 16.36 4.26 26.41 3 0 28.42-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 88 16.58 1.33 25.04 15.60 1.50 24.96 18.49 1.35 23.45 18.44 2.57 23.39 17.34 0.54 24.07 16.38 0.02 22.95 2 0 31.93-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 89 19.53 0.65 22.99 19.50 -0.33 23.18 20.00 2.19 21.18 19.02 1.81 20.53 20.61 1.31 22.28 21.54 0.31 21.65 2 0 34.01-999 ?-999 ?-999 ? O3 PO4 D 163 mGLY^D 90 20.57 3.37 21.03 21.30 3.55 21.70 21.39 4.89 19.28 22.50 4.38 19.39 20.19 4.31 19.99-999.99-999.99-999.99 1 0 33.15-999 ?-999 ?-999 ? O3 PO4 D 163 mGLY^D 91 21.14 5.96 18.52 20.19 6.27 18.54 23.58 6.52 18.24 24.39 5.79 17.69 22.16 6.63 17.73-999.99-999.99-999.99 1 0 34.43-999 ?-999 ?-999 ? O3 PO4 D 163 mLYS^D 92 23.88 7.28 19.29 23.14 7.87 19.62 25.14 6.80 21.33 25.96 7.21 22.15 25.19 7.24 19.89 25.86 8.59 19.74 2 0 34.81-999 ?-999 ?-999 ? O3 PO4 D 163 mPHE^D 93 24.17 5.93 21.63 23.56 5.73 20.87 24.15 3.86 22.73 23.20 3.17 22.33 24.01 5.35 22.94 22.66 5.74 23.51 3 0 33.37-999 ?-999 ?-999 ? O3 PO4 D 163 mTHR^D 94 25.34 3.36 23.02 25.94 4.01 23.49 25.31 1.00 23.74 24.98 1.39 24.87 25.72 1.99 22.65 27.23 1.89 22.52 2 0 36.57-999 ?-999 ?-999 ? O3 PO4 D 163 mGLU^D 95 25.33 -0.28 23.39 25.55 -0.44 22.43 26.06 -1.32 25.49 25.70 -1.55 26.65 25.06 -1.36 24.33 25.06 -2.69 23.59 2 0 37.52-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 96 27.31 -1.00 25.17 27.45 -0.87 24.19 27.99 0.23 27.20 28.17 0.06 28.42 28.36 -0.86 26.19 29.73 -0.56 25.52 2 0 38.71-999 ?-999 ?-999 ? O3 PO4 D 163 mGLU^D 97 27.44 1.33 26.71 27.32 1.35 25.72 25.83 2.07 28.45 25.76 2.46 29.61 27.05 2.41 27.60 26.84 3.70 26.82 2 0 35.28-999 ?-999 ?-999 ? O3 PO4 D 163 mARG^D 98 24.89 1.32 27.90 25.04 1.07 26.94 24.17 0.13 29.91 23.56 0.28 30.99 23.73 0.90 28.68 22.77 -0.01 27.88 2 0 33.59-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 99 25.24 -0.66 29.76 25.63 -0.63 28.84 26.42 -0.69 31.98 26.65 -1.20 33.07 25.78 -1.50 30.85 26.79 -2.53 30.28 2 0 36.02-999 ?-999 ?-999 ? O3 PO4 D 163 mLYS^D 100 26.66 0.59 31.73 26.41 0.88 30.80 26.21 2.27 33.53 26.58 2.93 34.48 27.24 1.48 32.73 28.19 2.44 32.05 2 0 34.67-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 101 24.93 2.23 33.15 24.73 1.65 32.36 23.83 2.48 35.31 23.66 1.28 35.54 23.92 3.01 33.87 22.52 2.99 33.20 3 0 31.02-999 ?-999 ?-999 ? O3 PO4 D 163 mSER^D 102 23.92 3.39 36.28 23.97 4.33 35.96 23.33 4.07 38.56 23.55 5.25 38.30 23.95 2.99 37.69 25.40 2.76 38.14 2 0 -30.61-999 ?-999 ?-999 ? O3 PO4 D 163smLEU^D 103 22.60 3.66 39.61 22.44 2.67 39.64 23.21 5.25 41.41 22.96 6.28 42.04 22.09 4.59 40.62 21.18 3.88 41.63 3 0 28.15-999 ?-999 ?-999 ? O3 PO4 D 163 mSER^D 104 24.41 4.66 41.41 24.46 3.80 40.91 26.05 6.57 41.46 26.80 7.32 42.07 25.56 5.27 42.09 26.70 4.26 42.17 2 0 30.47-999 ?-999 ?-999 ? O3 PO4 D 163 mASN^D 105 25.66 6.84 40.22 25.02 6.17 39.83 25.07 8.35 38.47 25.20 8.01 37.30 26.12 8.02 39.51 27.47 7.72 38.86 2 0 29.23-999 ?-999 ?-999 ? O3 PO4 D 163 mLEU^D 106 24.00 8.98 38.96 24.07 9.21 39.93 22.43 10.75 38.39 22.56 11.27 39.50 22.83 9.32 38.15 21.65 8.42 38.55 3 0 25.79-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 107 21.93 11.38 37.34 21.99 10.86 36.49 19.84 12.62 37.59 19.16 12.20 36.66 21.35 12.72 37.45 21.71 13.54 36.19 3 0 22.81-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 108 19.31 12.95 38.76 19.99 13.17 39.46 17.39 14.44 38.92 18.06 15.32 39.43 17.85 12.98 38.97 17.47 12.32 40.32 3 0 19.59-999 ?-999 ?-999 ? O3 PO4 D 163 mTYR^D 109 16.28 14.68 38.25 15.91 13.89 37.76 14.23 15.86 38.67 13.64 14.76 38.52 15.66 16.01 38.25 15.77 16.67 36.86 3 0 16.20-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 110 13.65 16.96 39.15 14.28 17.73 39.27 11.64 18.28 38.86 12.35 19.25 38.58 12.23 17.02 39.46 11.96 17.01 41.01 3 0 12.69-999 ?-999 ?-999 ? O3 PO4 D 163 mASN^D 111 10.32 18.26 38.64 9.93 17.34 38.60 8.85 19.76 39.78 8.40 18.82 40.46 9.54 19.47 38.47 8.51 19.31 37.35 2 0 9.17-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 112 8.85 21.04 40.16 9.37 21.64 39.55 7.15 22.57 40.95 7.11 23.04 39.80 8.17 21.51 41.35 9.12 22.09 42.41 3 0 7.26-999 ?-999 ?-999 ? O4 PO4 D 163 mSER^D 113 6.30 22.91 41.91 6.45 22.43 42.77 5.88 25.20 41.22 7.04 25.52 41.55 5.26 23.91 41.69 4.48 24.16 42.99 2 0 -3.64-999 ?-999 ?-999 ? O4 PO4 D 163smTHR^D 114 5.11 25.96 40.45 4.20 25.59 40.27 6.02 28.13 41.09 5.30 28.27 42.08 5.58 27.24 39.93 4.46 27.94 39.14 2 0 -3.98-999 ?-999 ?-999 ? O4 PO4 D 163smALA^D 115 7.23 28.66 40.98 7.72 28.34 40.16 8.29 28.94 43.25 8.75 29.64 44.15 7.81 29.59 41.94 6.84 30.71 42.22 2 0 7.14-999 ?-999 ?-999 ? O4 PO4 D 163 mALA^D 116 8.18 27.61 43.37 7.72 27.17 42.60 10.21 26.72 44.44 10.78 26.67 43.34 8.71 26.90 44.54 8.02 25.53 44.71 2 0 7.75-999 ?-999 ?-999 ? O4 PO4 D 163 mARG^D 117 10.86 26.62 45.59 10.26 26.64 46.39 12.68 25.22 46.47 12.06 24.91 47.48 12.32 26.48 45.67 12.93 27.72 46.35 2 0 11.38-999 ?-999 ?-999 ? O4 PO4 D 163 mVAL^D 118 13.72 24.51 46.02 14.17 24.92 45.22 15.42 23.44 47.48 16.41 24.05 47.05 14.16 23.26 46.63 14.51 22.23 45.57 3 0 13.60-999 ?-999 ?-999 ? O4 PO4 D 163 mTHR^D 119 15.38 22.90 48.69 14.48 22.56 48.96 16.87 21.36 49.89 16.08 20.68 50.57 16.55 22.83 49.55 16.32 23.59 50.85 2 0 17.13-999 ?-999 ?-999 ? O4 PO4 D 163 mPRO^D 120 18.04 20.86 49.48 18.61 21.45 48.90 18.58 19.45 51.44 19.16 20.38 52.01 18.37 19.50 49.92 19.67 19.19 49.17 3 0 19.61-999 ?-999 ?-999 ? O4 PO4 D 163 mLEU^D 121 18.10 18.39 52.06 17.62 17.74 51.46 19.22 17.05 53.76 19.39 16.11 52.96 18.25 18.19 53.49 16.89 17.88 54.14 3 0 21.81-999 ?-999 ?-999 ? O4 PO4 D 163 mASP^D 122 19.83 17.12 54.94 19.59 17.93 55.48 21.87 16.06 54.31 22.29 17.11 53.82 20.75 16.09 55.39 20.00 14.77 55.61 2 0 25.49-999 ?-999 ?-999 ? O4 PO4 D 163 mGLY^D 123 22.34 14.90 53.92 21.94 14.10 54.35 22.87 14.75 51.49 23.61 14.32 50.64 23.39 14.91 52.90-999.99-999.99-999.99 1 0 26.69-999 ?-999 ?-999 ? O4 PO4 D 163 mSER^D 124 21.60 15.09 51.22 21.11 15.53 51.98 21.76 15.56 48.79 22.20 16.68 48.98 21.02 14.82 49.90 19.51 15.18 49.84 2 0 23.56-999 ?-999 ?-999 ? O4 PO4 D 163 mPRO^D 125 21.86 14.94 47.61 21.51 14.01 47.58 21.50 16.72 45.91 20.29 16.69 46.12 22.43 15.65 46.46 22.63 14.54 45.42 3 0 23.28-999 ?-999 ?-999 ? O4 PO4 D 163 mLYS^D 126 22.07 17.66 45.18 23.06 17.70 45.23 20.67 17.77 43.19 21.25 16.79 42.70 21.27 18.55 44.37 22.13 19.70 43.80 2 0 20.69-999 ?-999 ?-999 ? O4 PO4 D 163 mPHE^D 127 19.52 18.23 42.72 19.08 18.92 43.29 19.77 18.31 40.32 20.33 19.39 40.46 18.96 17.73 41.48 17.52 18.18 41.38 3 0 18.55-999 ?-999 ?-999 ? O4 PO4 D 163 mGLY^D 128 19.85 17.58 39.21 19.39 16.70 39.25 22.05 17.83 38.05 22.74 18.22 37.13 20.56 18.08 38.04-999.99-999.99-999.99 1 0 19.98-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 129 22.56 17.17 39.09 21.90 16.93 39.80 24.13 15.33 39.32 23.26 14.68 39.93 23.97 16.83 39.15 24.70 17.61 40.29 3 0 23.55-999 ?-999 ?-999 ? O4 PO4 D 163 mPRO^D 130 25.23 14.76 38.80 25.87 15.36 38.32 25.67 13.06 40.44 26.43 13.79 41.11 25.44 13.34 38.97 26.68 13.03 38.13 3 0 26.15-999 ?-999 ?-999 ? O3 PO4 D 163 mALA^D 131 24.96 12.07 40.96 24.44 11.53 40.30 24.65 10.36 42.71 24.26 9.56 41.85 24.96 11.81 42.39 23.97 12.74 43.08 2 0 26.53-999 ?-999 ?-999 ? O3 PO4 D 163 mASP^D 132 24.85 10.02 43.96 25.24 10.76 44.52 23.08 8.65 44.87 22.67 9.27 45.87 24.56 8.70 44.48 25.47 8.44 45.70 2 0 28.03-999 ?-999 ?-999 ? O3 PO4 D 163 mTRP^D 133 22.30 7.91 44.08 22.81 7.49 43.33 20.53 6.30 44.68 19.40 5.83 44.49 20.86 7.74 44.28 20.11 8.16 43.01 3 0 25.61-999 ?-999 ?-999 ? O3 PO4 D 163 mTHR^D 134 21.50 5.61 45.27 22.38 6.08 45.32 20.34 4.25 47.00 19.78 3.22 47.30 21.28 4.26 45.79 22.61 3.53 46.14 2 0 28.50-999 ?-999 ?-999 ? O3 PO4 D 163 mARG^D 135 20.16 5.39 47.67 20.68 6.15 47.28 18.32 6.68 48.63 18.61 7.57 47.83 19.31 5.54 48.86 20.14 5.96 50.08 2 0 27.19-999 ?-999 ?-999 ? O3 PO4 D 163 mGLU^D 136 17.23 6.69 49.40 17.15 5.89 49.99 16.92 9.06 49.86 17.85 8.99 50.67 16.26 7.78 49.37 15.03 7.48 50.25 2 0 23.94-999 ?-999 ?-999 ? O3 PO4 D 163 mHIS^D 137 16.42 10.20 49.38 15.68 10.09 48.73 15.77 12.44 50.12 14.67 12.29 49.60 16.92 11.51 49.79 17.82 12.10 48.70 3 0 22.27-999 ?-999 ?-999 ? O4 PO4 D 163 mLYS^D 138 16.03 13.41 50.97 17.00 13.49 51.22 15.26 15.74 51.14 16.41 16.20 51.07 14.99 14.29 51.47 14.84 14.10 52.98 2 0 20.16-999 ?-999 ?-999 ? O4 PO4 D 163 mTYR^D 139 14.17 16.46 50.90 13.31 15.98 51.08 13.19 18.66 51.13 12.14 18.14 51.51 14.24 17.83 50.42 14.02 17.87 48.88 3 0 17.30-999 ?-999 ?-999 ? O4 PO4 D 163 mSER^D 140 13.47 19.94 51.33 14.42 20.20 51.21 12.04 21.75 50.49 12.88 22.49 50.00 12.41 20.87 51.69 12.81 21.71 52.88 2 0 15.72-999 ?-999 ?-999 ? O4 PO4 D 163 mVAL^D 141 10.79 21.67 50.05 10.22 21.01 50.53 9.49 23.63 49.55 8.59 23.41 50.34 10.30 22.48 48.96 9.45 21.64 47.99 3 0 11.98-999 ?-999 ?-999 ? O4 PO4 D 163 mMETD 142 9.85 24.86 49.21 10.60 24.91 48.56 8.42 26.79 48.70 9.00 27.26 47.71 9.17 26.01 49.78 10.15 26.94 50.49 2 0 11.49-999 ?-999 ?-999 ? O4 PO4 D 163 mALA^D 143 7.13 26.94 48.93 6.82 26.52 49.79 6.56 29.13 48.08 7.24 29.61 48.99 6.24 27.65 48.04 4.79 27.39 48.44 2 0 8.67-999 ?-999 ?-999 ? O4 PO4 D 163 mALA^D 144 6.05 29.87 47.09 5.49 29.36 46.43 5.82 32.03 48.28 6.42 33.03 48.67 6.30 31.30 47.02 5.68 31.89 45.75 2 0 9.54-999 ?-999 ?-999 ? O4 PO4 D 163 mASP^D 145 4.78 31.54 48.94 4.37 30.71 48.55 5.03 31.80 51.45 4.63 32.20 52.53 4.31 32.21 50.16 2.80 32.04 50.34 2 0 11.80-999 ?-999 ?-999 ? O4 PO4 D 163 mGLY^D 146 6.08 30.99 51.35 6.32 30.75 50.41 6.36 29.16 53.10 6.94 28.68 54.08 6.79 30.52 52.55-999.99-999.99-999.99 1 0 13.68-999 ?-999 ?-999 ? O4 PO4 D 163 mTHR^D 147 5.37 28.52 52.48 4.96 29.00 51.71 5.98 26.16 52.53 6.26 26.01 51.33 4.96 27.20 52.96 3.56 26.80 52.41 2 0 12.67-999 ?-999 ?-999 ? O4 PO4 D 163 mLYS^D 148 6.54 25.45 53.51 6.21 25.69 54.42 6.87 23.06 53.35 5.99 22.83 54.21 7.53 24.42 53.27 8.65 24.47 54.29 2 0 13.70-999 ?-999 ?-999 ? O4 PO4 D 163 mLYS^D 149 7.30 22.16 52.47 7.94 22.52 51.79 8.03 19.86 52.39 8.85 19.99 51.48 6.85 20.78 52.51 5.87 20.47 51.38 2 0 13.53-999 ?-999 ?-999 ? O4 PO4 D 163 mILE^D 150 8.11 18.92 53.32 7.41 18.96 54.03 8.81 16.86 52.21 7.66 16.36 52.14 9.16 17.92 53.28 9.36 17.27 54.62 3 0 16.25-999 ?-999 ?-999 ? O4 PO4 D 163 mTRP^D 151 9.80 16.54 51.37 10.65 17.05 51.51 10.73 14.48 50.46 11.89 14.78 50.64 9.64 15.55 50.34 9.69 16.18 48.93 3 0 15.73-999 ?-999 ?-999 ? O4 PO4 D 163 mTHR^D 152 10.31 13.22 50.37 9.32 13.11 50.37 11.20 11.60 48.86 10.12 11.36 48.35 11.23 12.10 50.27 10.79 10.99 51.21 2 0 18.70-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 153 12.37 11.51 48.21 13.18 11.78 48.74 13.18 9.73 46.81 14.29 9.63 47.30 12.45 11.07 46.84 13.20 12.13 45.96 3 0 18.35-999 ?-999 ?-999 ? O3 PO4 D 163 mLYS^D 154 12.51 8.69 46.30 11.58 8.91 45.98 13.04 6.87 44.79 11.98 6.90 44.14 13.09 7.35 46.23 12.35 6.37 47.15 2 0 21.21-999 ?-999 ?-999 ? O3 PO4 D 163 mVAL^D 155 14.18 6.43 44.28 14.96 6.45 44.89 14.82 4.59 42.88 15.63 4.25 43.74 14.21 5.96 42.90 14.96 6.95 41.97 3 0 22.12-999 ?-999 ?-999 ? O3 PO4 D 163 mTHR^D 156 14.40 3.78 41.92 13.63 4.13 41.38 15.27 2.35 40.22 14.71 3.11 39.40 15.01 2.50 41.70 14.09 1.36 42.13 2 0 25.25-999 ?-999 ?-999 ? O3 PO4 D 163 mLEU^D 157 16.10 1.38 39.88 16.47 0.87 40.66 16.13 -0.39 38.29 16.67 -1.27 38.99 16.45 1.09 38.49 17.95 1.36 38.29 3 0 27.12-999 ?-999 ?-999 ? O3 PO4 D 163 mASN^D 158 15.18 -0.66 37.40 14.74 0.14 36.99 15.61 -2.39 35.79 15.41 -1.80 34.72 14.82 -2.02 37.06 13.30 -2.13 36.92 2 0 29.04-999 ?-999 ?-999 ? O3 PO4 D 163 mLYS^D 159 16.56 -3.31 35.94 16.59 -3.71 36.86 17.92 -5.10 35.02 17.82 -5.62 36.11 17.46 -3.68 34.85 18.69 -2.75 34.80 2 0 -32.00-999 ?-999 ?-999 ? O3 PO4 D 163s