HEADER UNKNOWN FUNCTION 21-DEC-06 2OD6 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: UNCULTURED MARINE ORGANISM; SOURCE 3 ORGANISM_TAXID: 360281; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 OTHER_DETAILS: SYNTHETIC GENE: THE GENE PRODUCT WAS BASED ON SOURCE 8 JCVI_PEP_1096682647733 FROM THE SORCERER II GLOBAL OCEAN SAMPLING SOURCE 9 EXPERIMENT AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 20 16 HET MSE A 38 8 HET MSE A 48 8 HET MSE A 62 8 HET MSE A 107 16 HET MSE B 20 8 HET MSE B 38 8 HET MSE B 48 16 HET MSE B 62 8 HET MSE B 107 16 HET MSE C 20 8 HET MSE C 38 8 HET MSE C 48 8 HET MSE C 62 8 HET MSE C 107 8 HET MSE D 20 8 HET MSE D 38 8 HET MSE D 48 16 HET MSE D 62 8 HET MSE D 107 16 HET OHA A 300 19 HET OHA B 300 19 HET OHA C 300 19 HET OHA D 300 26 HET EDO D 301 4 HET EDO D 302 4 HET EDO D 303 4 HET EDO A 301 4 HET EDO B 301 4 HET EDO C 301 4 HET EDO C 302 4 HET EDO D 304 4 HET EDO B 302 4 HET EDO C 303 4 HET EDO B 303 4 SITE 1 AC1 6 SER A 8 THR A 10 TYR A 64 TYR A 66 SITE 1 AC2 12 SER B 8 THR B 10 VAL B 27 THR B 30 SITE 1 AC3 9 SER C 8 THR C 10 THR C 30 TYR C 64 SITE 1 AC4 14 SER D 8 THR D 10 VAL D 27 THR D 30 SITE 1 AC5 5 HOH A 309 ARG D 41 ALA D 74 ALA D 77 SITE 1 AC6 5 LYS C 54 THR D 99 THR D 100 SER D 101 SITE 1 AC7 4 VAL C 106 GLU D 21 ILE D 24 ARG D 50 SITE 1 AC8 3 ARG A 69 GLU A 73 HOH A 372 SITE 1 AC9 3 GLU B 21 ILE B 24 ARG B 50 SITE 1 BC1 6 LYS C 5 ILE C 15 GLU C 65 GLU C 108 SITE 1 BC2 8 ARG A 50 VAL A 51 TRP A 52 GLY A 55 SITE 1 BC3 5 VAL B 33 GLU B 37 TYR B 78 HOH B 390 SITE 1 BC4 4 PHE C 9 HOH C 317 HOH D 306 HOH D 312 SITE 1 BC5 6 PHE A 9 HOH A 312 PHE B 9 HOH B 348 mGLY.A 0 31.38 33.06 29.55 30.41 32.87 29.46 33.28 33.88 31.05 33.92 33.16 31.83 32.84 33.35 29.69-999.99-999.99-999.99 1 0 7.13-999 ?-999 ?-999 ? O2 EDO B 301 mMETA 1 32.95 35.14 31.33 32.25 35.51 30.74 32.81 35.72 33.72 31.60 35.50 33.69 33.58 35.89 32.42 33.65 37.38 32.05 2 0 9.15-999 ?-999 ?-999 ? O2 EDO B 301 mALA.A 2 33.51 35.88 34.85 34.48 36.03 34.70 31.81 36.89 36.27 30.71 36.66 36.80 32.88 35.81 36.17 33.91 36.00 37.26 2 0 7.72-999 ?-999 ?-999 ? O3 OHA C 300 mGLU.A 3 32.15 38.07 35.77 33.09 38.09 35.44 30.98 39.49 34.25 31.73 40.22 33.63 31.24 39.21 35.72 31.89 40.40 36.44 2 0 8.52-999 ?-999 ?-999 ? O3 OHA C 300 mPRO.A 4 29.95 38.87 33.67 29.37 38.33 34.27 29.22 40.39 31.82 28.46 41.01 32.57 29.77 39.04 32.23 28.75 37.96 31.87 3 0 8.75-999 ?-999 ?-999 ? O2 EDO B 301 mLYS.A 5 29.57 40.81 30.60 30.32 40.30 30.17 27.46 41.56 29.70 27.08 40.39 29.59 28.91 41.91 29.96 29.60 42.27 28.64 2 0 10.70-999 ?-999 ?-999 ? O2 EDO A 301 mPHE^A 6 26.65 42.58 29.62 27.12 43.45 29.79 24.94 43.21 28.00 25.53 44.27 27.76 25.23 42.47 29.33 24.41 43.13 30.44 3 0 8.29-999 ?-999 ?-999 ? O2 OHA A 300 mTHR^A 7 24.04 42.65 27.17 23.69 41.78 27.51 22.15 43.04 25.66 21.66 41.94 25.81 23.62 43.24 25.89 24.37 42.65 24.70 2 0 6.65-999 ?-999 ?-999 ? O2 OHA A 300 mSER^A 8 21.48 44.13 25.31 22.03 44.96 25.28 19.90 44.41 23.50 20.66 45.23 22.97 20.06 44.11 24.99 19.36 45.14 25.81 2 0 -4.53-999 ?-999 ?-999 ? O2 OHA A 300s mPHE^A 9 18.95 43.74 22.86 18.47 43.07 23.43 17.20 44.31 21.40 16.37 43.49 21.75 18.62 43.96 21.45 18.82 42.69 20.62 3 0 -5.13-999 ?-999 ?-999 ? C1 EDO B 303s mTHR^A 10 16.92 45.55 21.07 17.71 46.14 20.91 15.16 45.98 19.49 15.85 46.68 18.70 15.49 45.96 20.96 15.33 47.35 21.59 2 0 -5.83-999 ?-999 ?-999 ? C12 OHA A 300s mTHR^A 11 14.05 45.33 19.13 13.60 44.84 19.87 12.34 46.25 17.78 11.42 46.10 18.62 13.55 45.35 17.77 13.20 43.92 17.20 2 0 6.42-999 ?-999 ?-999 ? O1 EDO B 303 mALA^A 12 12.39 47.22 16.88 13.22 47.20 16.32 10.70 48.08 15.32 11.36 48.24 14.31 11.36 48.21 16.71 12.02 49.54 16.89 2 0 8.17-999 ?-999 ?-999 ? C10 OHA A 300 mASP^A 13 9.38 47.87 15.27 8.93 47.82 16.16 7.69 48.82 13.84 7.02 49.15 14.80 8.68 47.73 14.02 7.80 46.49 14.04 2 0 11.57-999 ?-999 ?-999 ? C10 OHA A 300 mPHE^A 14 7.53 49.29 12.60 8.01 48.76 11.90 5.86 50.06 11.18 6.08 49.06 10.48 6.75 50.45 12.28 7.63 51.61 11.85 3 0 13.14-999 ?-999 ?-999 ? C10 OHA A 300 mILE.A 15 4.80 50.83 11.07 4.74 51.57 11.74 4.17 50.99 8.63 3.42 50.62 7.70 3.81 50.63 10.07 2.66 51.58 10.41 3 0 16.11-999 ?-999 ?-999 ? C1 OHA A 300 mASN~A 16 5.17 51.83 8.45 5.67 52.04 9.30 6.86 53.06 7.36 7.24 53.33 8.49 5.52 52.41 7.17 4.50 53.47 6.74 2 0 16.76-999 ?-999 ?-999 ? C1 OHA A 300 mASP~A 17 7.45 53.42 6.23 6.90 53.18 5.43 8.79 55.43 6.80 9.78 55.71 7.44 8.73 54.08 6.10 8.99 54.25 4.60 2 0 16.16-999 ?-999 ?-999 ? C1 OHA A 300 mVAL~A 18 7.76 56.25 6.67 7.06 55.87 6.06 7.80 57.39 8.82 8.68 58.03 9.44 7.62 57.56 7.32 6.21 58.21 7.01 3 0 14.61-999 ?-999 ?-999 ? C1 OHA A 300 mASP~A 19 7.05 56.47 9.43 6.48 55.92 8.82 8.45 55.91 11.29 9.03 56.45 12.26 7.08 56.33 10.88 6.15 55.28 11.37 2 0 11.72-999 ?-999 ?-999 ? C1 OHA A 300 mMETA 20 9.00 54.93 10.58 8.41 54.53 9.89 11.39 55.65 10.63 12.43 55.75 11.34 10.41 54.53 10.88 10.83 53.32 10.03 2 0 11.28-999 ?-999 ?-999 ? C1 OHA A 300 mGLU~A 21 11.20 56.44 9.58 10.39 56.25 9.03 12.16 58.54 10.49 13.15 59.10 10.90 12.20 57.49 9.33 11.97 58.14 7.96 2 0 11.90-999 ?-999 ?-999 ? C1 OHA A 300 mLEU~A 22 10.95 58.78 10.97 10.25 58.23 10.52 11.30 59.32 13.38 11.88 60.13 14.13 10.67 59.76 12.06 9.16 59.98 12.21 3 0 9.26-999 ?-999 ?-999 ? C1 OHA A 300 mPHE~A 23 11.30 58.00 13.61 10.81 57.46 12.92 13.43 57.50 14.69 14.05 57.91 15.68 11.95 57.42 14.76 11.52 55.94 14.91 3 0 6.55-999 ?-999 ?-999 ? C1 OHA A 300 mILE~A 24 14.02 57.08 13.56 13.38 56.73 12.88 16.01 58.60 13.68 17.06 58.82 14.32 15.53 57.17 13.43 16.04 56.68 12.03 3 0 8.56-999 ?-999 ?-999 ? C2 OHA A 300 mASP~A 25 15.31 59.56 13.10 14.52 59.23 12.58 15.57 61.43 14.68 16.52 62.06 15.21 15.66 60.97 13.22 14.76 61.78 12.28 2 0 8.57-999 ?-999 ?-999 ? C2 OHA A 300 mALA~A 26 14.48 61.07 15.36 13.81 60.57 14.81 15.46 60.85 17.61 16.04 61.55 18.46 14.30 61.39 16.79 12.94 60.86 17.31 2 0 5.00-999 ?-999 ?-999 ? C2 OHA A 300 mVAL~A 27 15.85 59.61 17.34 15.40 59.17 16.56 18.21 59.64 17.84 19.04 59.90 18.74 16.87 58.95 18.13 16.93 57.40 17.81 3 0 4.76-999 ?-999 ?-999 ? C2 OHA A 300 mGLU~A 28 18.44 59.95 16.56 17.72 59.66 15.93 19.74 62.06 16.78 20.75 62.50 17.31 19.68 60.65 16.18 19.79 60.73 14.66 2 0 8.19-999 ?-999 ?-999 ? C2 OHA A 300 mLYS~A 29 18.63 62.77 16.73 17.83 62.27 16.38 18.79 64.32 18.68 19.37 65.30 19.12 18.63 64.17 17.16 17.38 64.92 16.64 2 0 8.10-999 ?-999 ?-999 ? C2 OHA A 300 mTHR~A 30 18.32 63.35 19.46 17.95 62.57 18.96 19.58 62.77 21.54 19.82 62.82 22.76 18.34 63.43 20.93 17.06 62.84 21.52 2 0 6.04-999 ?-999 ?-999 ? C4 OHA A 300 mALA~A 31 20.43 62.21 20.68 20.17 62.34 19.72 22.58 62.30 22.00 23.19 61.76 22.91 21.63 61.48 21.12 22.36 60.94 19.90 2 0 7.14-999 ?-999 ?-999 ? C6 OHA A 300 mPRO~A 32 22.73 63.60 21.72 22.24 63.94 20.91 23.18 64.40 24.08 24.05 64.60 24.93 23.57 64.42 22.60 23.43 65.83 22.01 3 0 10.13-999 ?-999 ?-999 ? C4 OHA A 300 mVAL~A 33 21.90 64.20 24.38 21.30 64.17 23.58 21.65 62.60 26.20 22.43 62.37 27.12 21.42 64.04 25.73 19.92 64.44 25.84 3 0 8.47-999 ?-999 ?-999 ? C4 OHA A 300 mTRP~A 34 21.01 61.62 25.56 20.61 61.88 24.68 22.21 59.49 26.08 22.49 58.72 27.00 20.92 60.29 26.14 19.72 59.50 25.61 3 0 6.14-999 ?-999 ?-999 ? C6 OHA A 300 mVAL~A 35 23.04 59.70 25.05 22.76 60.43 24.43 25.21 59.19 26.04 25.72 58.27 26.70 24.25 58.88 24.90 24.98 59.06 23.51 3 0 7.56-999 ?-999 ?-999 ? O1 OHA A 300 mLYS~A 36 25.41 60.47 26.30 24.91 61.10 25.70 25.78 60.30 28.69 26.59 59.83 29.50 26.26 60.91 27.38 26.21 62.44 27.45 2 0 10.99-999 ?-999 ?-999 ? O1 OHA A 300 mGLU~A 37 24.47 60.31 28.91 23.92 60.66 28.15 24.14 58.34 30.36 24.53 57.89 31.44 23.93 59.82 30.17 22.44 60.16 30.28 2 0 10.38-999 ?-999 ?-999 ? O1 OHA A 300 mMETA 38 23.87 57.58 29.31 23.58 58.09 28.50 25.48 55.66 29.48 25.78 54.72 30.22 24.01 56.12 29.35 23.33 55.48 28.13 2 0 8.76-999 ?-999 ?-999 ? O1 OHA A 300 mLYS~A 39 26.38 56.33 28.79 26.03 57.07 28.22 28.31 56.29 30.23 29.15 55.54 30.74 27.77 55.98 28.88 28.59 56.65 27.79 2 0 11.41-999 ?-999 ?-999 ? O1 OHA A 300 mSER~A 40 27.84 57.38 30.86 27.17 57.92 30.34 27.82 56.67 33.21 28.33 56.62 34.33 28.29 57.72 32.21 27.78 59.09 32.65 2 0 14.02-999 ?-999 ?-999 ? O1 OHA A 300 mARG.A 41 26.84 55.85 32.81 26.49 56.08 31.90 26.81 53.38 33.18 26.32 52.36 33.69 26.33 54.75 33.62 24.80 54.79 33.61 2 0 11.93-999 ?-999 ?-999 ? O2 OHA A 300 mGLY.A 42 27.73 53.35 32.22 27.95 54.25 31.84 27.89 51.44 30.49 28.23 50.30 30.23 28.35 52.08 31.78-999.99-999.99-999.99 1 0 11.27-999 ?-999 ?-999 ? O2 OHA A 300 mLEU^A 43 27.11 52.15 29.69 26.69 52.94 30.14 28.23 51.89 27.57 28.92 52.91 27.64 26.90 51.81 28.28 25.91 52.76 27.59 3 0 9.10-999 ?-999 ?-999 ? O2 OHA A 300 mLEU^A 44 28.62 50.81 26.91 27.99 50.03 26.99 29.64 51.26 24.69 30.46 52.00 24.14 29.87 50.79 26.15 30.54 49.40 26.19 3 0 11.57-999 ?-999 ?-999 ? O2 OHA A 300 mLYS^A 45 28.51 50.86 24.10 27.88 50.37 24.71 26.75 51.00 22.47 26.05 50.18 23.10 28.24 51.11 22.71 29.00 50.13 21.80 2 0 11.05-999 ?-999 ?-999 ? O1 OHA A 300 mPHE^A 46 26.27 51.85 21.55 26.92 52.56 21.27 24.97 51.62 19.45 25.85 52.19 18.82 24.91 51.74 21.00 24.11 52.98 21.35 3 0 8.03-999 ?-999 ?-999 ? O1 OHA A 300 mSER^A 47 24.01 50.89 18.85 23.41 50.39 19.48 22.47 50.70 16.99 21.73 50.15 17.78 23.88 50.85 17.37 24.78 49.78 16.71 2 0 9.31-999 ?-999 ?-999 ? O1 OHA A 300 mMETA 48 22.09 51.28 15.85 22.81 51.85 15.43 21.00 50.47 13.87 21.86 50.92 13.14 20.76 51.09 15.25 19.96 52.41 15.21 2 0 9.29-999 ?-999 ?-999 ? O1 OHA A 300 mASN^A 49 20.17 49.49 13.49 19.35 49.39 14.06 19.25 48.41 11.58 18.31 48.03 12.23 20.49 48.63 12.32 21.05 47.29 12.81 2 0 9.53-999 ?-999 ?-999 ? C2 EDO B 303 mARG^A 50 19.22 48.69 10.27 20.10 48.98 9.88 17.96 47.13 8.98 18.93 46.71 8.33 17.98 48.56 9.49 18.08 49.50 8.27 2 0 -10.76-999 ?-999 ?-999 ? O2 EDO B 303s mVAL^A 51 16.85 46.42 9.18 16.11 46.93 9.62 16.25 45.00 7.34 15.16 45.53 7.05 16.75 45.01 8.79 15.83 44.19 9.70 3 0 -8.78-999 ?-999 ?-999 ? O2 EDO B 303s mTRP.A 52 17.03 44.42 6.43 17.86 44.01 6.80 16.20 43.08 4.39 15.66 43.06 3.27 16.66 44.44 5.00 17.73 45.09 4.15 3 0 -11.43-999 ?-999 ?-999 ? O3 OHA B 300s mASN.A 53 16.30 41.99 5.16 16.59 42.20 6.10 14.72 40.02 5.11 14.52 38.84 4.95 16.01 40.63 4.67 17.18 39.67 4.99 2 0 9.67-999 ?-999 ?-999 ? O3 OHA B 300 mLYS.A 54 13.80 40.83 5.61 14.08 41.79 5.63 11.40 40.83 5.23 10.20 40.83 5.62 12.50 40.33 6.09 12.28 40.77 7.54 2 0 11.01-999 ?-999 ?-999 ? O2 EDO B 303 mGLY.A 55 11.75 41.23 4.00 12.73 41.31 3.82 10.13 42.91 3.32 10.86 43.84 3.62 10.69 41.53 3.03-999.99-999.99-999.99 1 0 -14.63-999 ?-999 ?-999 ? O2 EDO B 303s mGLU.A 56 8.83 43.03 3.30 8.34 42.17 3.23 7.93 44.79 4.83 6.82 44.92 5.28 8.20 44.35 3.36 6.97 44.27 2.52 2 0 16.17-999 ?-999 ?-999 ? O2 EDO B 303 mVAL.A 57 8.98 44.94 5.60 9.86 44.74 5.17 9.67 46.57 7.19 10.68 46.76 6.50 8.79 45.37 6.97 9.17 44.27 8.02 3 0 13.54-999 ?-999 ?-999 ? O2 EDO B 303 mPHE^A 58 9.29 47.36 8.18 8.45 47.08 8.65 10.62 48.34 9.92 9.93 48.49 10.90 10.04 48.53 8.55 9.10 49.71 8.43 3 0 13.47-999 ?-999 ?-999 ? O2 EDO B 303 mARG^A 59 11.93 48.10 10.06 12.55 48.34 9.31 13.82 47.82 11.53 14.60 47.73 10.64 12.35 47.51 11.28 12.07 45.98 11.23 2 0 10.18-999 ?-999 ?-999 ? O2 EDO B 303 mVAL^A 60 14.09 48.20 12.74 13.27 48.31 13.31 15.74 47.55 14.35 14.88 47.28 15.15 15.49 48.42 13.18 15.75 49.89 13.51 3 0 8.93-999 ?-999 ?-999 ? C2 EDO B 303 mVAL^A 61 16.99 47.11 14.49 17.59 47.22 13.70 18.42 47.48 16.38 19.40 47.88 15.77 17.42 46.52 15.73 18.09 45.11 15.53 3 0 5.95-999 ?-999 ?-999 ? C2 EDO B 303 mMETA 62 18.16 47.79 17.65 17.31 47.39 17.99 19.80 47.77 19.47 19.24 46.92 20.20 18.99 48.62 18.47 18.09 49.63 19.15 2 0 7.49-999 ?-999 ?-999 ? C12 OHA A 300 mTHR^A 63 21.10 47.95 19.53 21.50 48.65 18.93 22.42 48.10 21.49 22.91 49.17 21.17 21.86 47.17 20.42 23.01 46.40 19.70 2 0 7.88-999 ?-999 ?-999 ? O2 OHA A 300 mTYR^A 64 22.33 47.68 22.75 21.81 46.84 22.85 23.96 47.47 24.52 23.62 46.41 25.02 22.92 48.38 23.89 21.83 48.66 24.90 3 0 -5.62-999 ?-999 ?-999 ? O2 OHA A 300s mGLU^A 65 25.22 47.83 24.47 25.39 48.71 24.03 26.70 47.59 26.35 27.31 48.64 26.36 26.24 46.99 25.01 27.44 46.92 24.07 2 0 7.86-999 ?-999 ?-999 ? O2 OHA A 300 mTYR^A 66 26.41 46.89 27.44 25.92 46.04 27.27 28.00 46.59 29.35 28.30 45.44 29.01 26.79 47.33 28.77 25.62 47.14 29.70 3 0 -7.98-999 ?-999 ?-999 ? O2 OHA A 300s mLYS.A 67 28.69 47.27 30.26 28.30 48.17 30.45 29.55 45.47 31.70 30.34 44.54 31.77 29.88 46.74 30.92 30.43 47.82 31.86 2 0 11.48-999 ?-999 ?-999 ? O2 OHA A 300 mASP~A 68 28.36 45.44 32.31 27.75 46.19 32.05 26.60 44.54 33.72 25.91 45.45 33.26 28.02 44.39 33.28 28.96 44.40 34.51 2 0 9.30-999 ?-999 ?-999 ? C1 EDO A 301 mARG~A 69 26.16 43.67 34.62 26.86 42.99 34.87 24.45 45.01 35.88 23.37 45.53 35.69 24.79 43.70 35.19 24.59 42.56 36.18 2 0 -5.64-999 ?-999 ?-999 ? C1 EDO A 301s mALA~A 70 25.36 45.53 36.71 26.19 44.98 36.79 24.96 47.95 36.48 24.14 48.82 36.72 25.13 46.80 37.43 26.28 47.09 38.45 2 0 7.57-999 ?-999 ?-999 ? C1 EDO A 301 mSER~A 71 25.73 47.95 35.38 26.35 47.17 35.30 24.33 48.94 33.62 23.69 49.97 33.37 25.63 49.03 34.40 26.82 49.00 33.43 2 0 9.61-999 ?-999 ?-999 ? C1 EDO A 301 mPHE~A 72 23.94 47.72 33.25 24.61 47.00 33.41 21.51 48.05 33.53 20.66 48.84 33.08 22.63 47.50 32.64 22.40 46.01 32.32 3 0 6.19-999 ?-999 ?-999 ? O2 OHA A 300 mGLU~A 73 21.54 47.67 34.82 22.31 47.08 35.07 20.44 49.61 35.94 19.34 50.17 36.04 20.51 48.08 35.76 20.70 47.37 37.10 2 0 -5.92-999 ?-999 ?-999 ? O1 EDO A 301s mALA~A 74 21.59 50.28 36.01 22.40 49.70 35.96 21.09 52.42 34.94 20.50 53.48 35.02 21.65 51.73 36.17 23.08 52.19 36.40 2 0 9.69-999 ?-999 ?-999 ? O1 EDO A 301 mASN~A 75 21.30 51.81 33.79 21.83 50.96 33.87 19.29 52.20 32.35 18.64 53.15 31.90 20.80 52.35 32.54 21.60 51.75 31.37 2 0 7.08-999 ?-999 ?-999 ? O2 OHA A 300 mILE~A 76 18.72 51.04 32.70 19.38 50.32 32.90 16.60 51.84 33.76 15.53 52.38 33.51 17.26 50.87 32.78 16.92 49.41 33.22 3 0 -6.12-999 ?-999 ?-999 ? C15 OHA A 300s mALA~A 77 17.26 52.05 34.89 18.08 51.50 35.00 16.74 54.41 35.27 15.74 55.11 35.41 16.81 53.01 35.88 17.74 53.00 37.08 2 0 9.77-999 ?-999 ?-999 ? C15 OHA A 300 mTYR~A 78 17.81 54.80 34.59 18.55 54.12 34.58 16.80 56.22 32.89 16.16 57.25 32.79 17.90 56.09 33.94 19.27 56.28 33.27 3 0 9.89-999 ?-999 ?-999 ? C15 OHA A 300 mLEU~A 79 16.61 55.18 32.08 17.15 54.37 32.27 14.22 55.37 31.53 13.45 56.20 31.08 15.65 55.30 31.00 15.81 54.20 29.95 3 0 7.08-999 ?-999 ?-999 ? C13 OHA A 300 mGLU~A 80 13.86 54.53 32.51 14.59 53.93 32.83 12.20 55.87 33.72 11.11 56.41 33.61 12.49 54.53 33.03 12.24 53.35 33.99 2 0 8.70-999 ?-999 ?-999 ? C13 OHA A 300 mASP~A 81 13.20 56.40 34.41 14.00 55.80 34.47 12.83 58.82 34.00 11.93 59.64 34.19 13.13 57.73 35.02 14.48 58.04 35.64 2 0 11.89-999 ?-999 ?-999 ? C13 OHA A 300 mTHR~A 82 13.63 58.81 32.94 14.21 58.00 32.90 12.52 59.76 30.92 11.58 60.54 31.00 13.67 59.85 31.91 15.02 59.78 31.12 2 0 8.71-999 ?-999 ?-999 ? C4 OHA A 300 mPHE~A 83 12.61 58.83 29.97 13.39 58.21 30.10 10.30 58.25 29.35 9.26 58.63 28.78 11.67 58.73 28.85 12.21 57.80 27.75 3 0 6.40-999 ?-999 ?-999 ? C3 OHA A 300 mGLY.A 84 10.28 57.47 30.42 11.19 57.21 30.76 8.27 58.20 31.65 7.07 58.37 31.41 9.03 57.04 31.03-999.99-999.99-999.99 1 0 9.80-999 ?-999 ?-999 ? C3 OHA A 300 mLYS.A 85 8.98 59.00 32.44 9.94 58.74 32.52 8.66 61.52 32.43 8.44 62.60 33.01 8.38 60.16 33.14 8.86 60.19 34.60 2 0 11.59-999 ?-999 ?-999 ? C3 OHA A 300 mASN.A 86 9.16 61.44 31.18 9.62 60.57 31.01 8.36 61.96 28.90 9.01 61.73 27.89 9.04 62.52 30.15 10.41 63.09 29.70 2 0 9.12-999 ?-999 ?-999 ? C3 OHA A 300 mPRO.A 87 7.05 61.74 28.97 6.67 61.72 29.90 5.48 62.79 27.31 4.95 63.46 28.19 6.27 61.54 27.74 5.27 60.48 28.17 3 0 9.12-999 ?-999 ?-999 ? C3 OHA A 300 mVAL~A 88 5.43 63.19 26.03 4.55 63.62 25.83 6.97 61.80 24.30 6.39 61.36 23.31 6.45 63.07 24.99 7.19 64.39 24.63 3 0 8.06-999 ?-999 ?-999 ? C1 OHA A 300 mPHE~A 89 8.10 61.26 24.77 8.51 61.76 25.52 7.56 58.94 24.01 7.55 58.26 22.99 8.65 60.02 24.22 9.77 59.50 25.13 3 0 4.79-999 ?-999 ?-999 ? C1 OHA A 300 mLEU~A 90 6.65 58.80 24.97 6.77 59.44 25.73 4.72 57.92 23.60 4.52 56.92 22.93 5.57 57.81 24.88 4.64 57.87 26.12 3 0 7.63-999 ?-999 ?-999 ? C1 OHA A 300 mGLN~A 91 4.22 59.12 23.29 4.35 59.81 24.00 4.33 58.94 20.75 3.76 58.36 19.83 3.53 59.38 22.01 3.18 60.86 21.89 2 0 8.66-999 ?-999 ?-999 ? C1 OHA A 300 mLEU~A 92 5.63 59.22 20.69 5.99 59.73 21.47 6.36 57.26 19.35 5.92 56.73 18.33 6.42 58.78 19.52 7.90 59.19 19.64 3 0 5.95-999 ?-999 ?-999 ? C1 OHA A 300 mVAL~A 93 6.77 56.56 20.38 7.07 57.10 21.16 5.36 54.48 20.26 5.24 53.27 20.35 6.77 55.11 20.35 7.51 54.60 21.61 3 0 6.58-999 ?-999 ?-999 ? C1 OHA A 300 mTHR.A 94 4.31 55.27 20.06 4.55 56.20 19.79 2.40 53.98 19.07 1.46 53.21 19.24 2.93 54.80 20.23 1.92 55.96 20.50 2 0 10.09-999 ?-999 ?-999 ? C1 OHA A 300 mTHR.A 95 2.98 54.13 17.90 3.71 54.82 17.87 3.60 52.21 16.43 3.23 51.18 15.83 2.55 53.32 16.77 2.18 54.22 15.55 2 0 11.90-999 ?-999 ?-999 ? C1 OHA A 300 mALA.A 96 4.86 52.41 16.83 5.07 53.36 17.08 5.51 50.18 17.85 4.80 50.38 18.82 5.85 51.33 16.88 7.19 51.87 17.24 2 0 10.31-999 ?-999 ?-999 ? C10 OHA A 300 mLYS^A 97 6.04 48.99 17.57 6.53 48.98 16.70 7.35 47.49 18.79 8.18 47.48 17.89 5.94 47.80 18.44 5.36 46.60 17.69 2 0 10.43-999 ?-999 ?-999 ? C11 OHA A 300 mPHE^A 98 7.67 47.28 20.08 6.89 47.26 20.70 9.21 45.80 21.16 8.31 45.52 21.93 9.15 47.11 20.45 9.60 48.14 21.46 3 0 7.48-999 ?-999 ?-999 ? C11 OHA A 300 mTHR^A 99 10.25 45.01 20.92 10.83 45.32 20.16 11.97 43.85 22.04 12.76 44.35 21.24 10.50 43.80 21.70 10.16 42.49 20.93 2 0 7.87-999 ?-999 ?-999 ? O1 EDO B 303 mTHR^A 100 12.32 43.43 23.25 11.56 43.15 23.84 14.19 42.02 24.11 13.51 41.36 24.87 13.74 43.40 23.66 14.06 44.42 24.75 2 0 6.13-999 ?-999 ?-999 ? O3 OHA A 300 mSER^A 101 15.35 41.61 23.62 15.75 42.18 22.90 17.17 40.86 24.90 18.14 41.37 24.34 15.98 40.42 24.11 16.30 39.46 22.96 2 0 5.27-999 ?-999 ?-999 ? O1 EDO B 303 mARG^A 102 17.10 40.66 26.21 16.24 40.26 26.51 19.06 39.76 27.37 18.52 38.68 27.71 18.20 41.00 27.12 17.65 41.54 28.43 2 0 -6.03-999 ?-999 ?-999 ? O3 OHA A 300s mCYH^A 103 20.38 39.94 27.24 20.63 40.90 27.15 22.56 39.10 28.13 22.81 40.21 28.54 21.36 38.85 27.22 21.91 38.67 25.79 2 0 8.58-999 ?-999 ?-999 ? O2 EDO A 301 mLEU^A 104 23.25 38.00 28.44 22.73 37.17 28.30 25.49 37.53 27.82 25.13 36.63 27.07 24.62 37.98 28.94 24.85 36.88 30.00 3 0 6.66-999 ?-999 ?-999 ? O2 EDO B 301 mVAL^A 105 26.69 38.09 27.75 26.85 38.79 28.44 28.32 36.39 27.17 28.91 36.30 28.25 27.67 37.70 26.72 28.72 38.78 26.53 3 0 7.14-999 ?-999 ?-999 ? O2 EDO B 301 mVAL^A 106 28.18 35.37 26.34 27.60 35.59 25.55 30.25 34.07 25.99 31.17 33.63 26.65 28.81 34.06 26.55 27.93 32.95 25.88 3 0 5.07-999 ?-999 ?-999 ? O2 EDO B 301 mMETA 107 30.42 34.59 24.78 29.59 34.96 24.37 31.79 35.84 23.22 30.78 36.26 22.69 31.72 34.61 24.12 31.86 33.34 23.28 2 0 8.71-999 ?-999 ?-999 ? O2 EDO B 301 mGLU^A 108 32.97 36.42 23.06 33.70 36.07 23.65 34.57 37.52 21.56 35.48 37.12 22.25 33.16 37.50 22.08 32.71 38.88 22.62 2 0 11.57-999 ?-999 ?-999 ? O1 OHA B 300 mVAL^A 109 34.74 37.91 20.30 33.90 38.22 19.84 36.05 38.91 18.53 35.03 39.23 17.96 36.04 37.87 19.66 36.39 36.43 19.13 3 0 11.50-999 ?-999 ?-999 ? O1 OHA B 300 mALA.B 2 30.85 56.36 1.16 31.01 57.02 1.90 29.98 54.09 0.63 28.95 53.63 0.09 30.61 55.39 0.06 31.94 55.11 -0.72 2 0 20.87-999 ?-999 ?-999 ? O2 OHA B 300 mGLU.B 3 30.52 53.55 1.73 31.03 54.20 2.29 29.67 51.87 3.44 30.31 52.01 4.46 30.35 52.13 2.08 31.77 51.56 2.12 2 0 17.12-999 ?-999 ?-999 ? O2 OHA B 300 mPRO.B 4 28.39 51.45 3.46 27.91 51.43 2.58 28.39 49.79 5.40 28.90 48.90 4.70 27.80 51.06 4.75 26.32 50.83 4.40 3 0 14.78-999 ?-999 ?-999 ? O2 OHA B 300 mLYS.B 5 28.34 49.73 6.73 28.07 50.57 7.18 27.42 47.63 7.49 26.26 48.10 7.38 28.66 48.52 7.44 29.23 48.78 8.86 2 0 11.99-999 ?-999 ?-999 ? O2 OHA B 300 mPHE^B 6 27.69 46.33 7.59 28.68 46.14 7.62 26.79 44.51 8.98 27.85 44.16 9.40 26.69 45.28 7.66 26.89 44.31 6.50 3 0 8.46-999 ?-999 ?-999 ? O2 OHA B 300 mTHR^B 7 25.65 44.22 9.61 24.82 44.61 9.20 24.45 42.42 10.69 23.40 42.78 10.19 25.62 43.40 10.80 25.51 44.26 12.10 2 0 6.90-999 ?-999 ?-999 ? O2 OHA B 300 mSER^B 8 24.70 41.18 11.06 25.66 41.05 11.32 23.49 39.64 12.55 24.43 39.53 13.32 23.71 40.10 11.12 24.20 38.90 10.30 2 0 -4.68-999 ?-999 ?-999 ? O2 OHA B 300s mPHE^B 9 22.22 39.36 12.87 21.59 39.53 12.12 21.10 37.53 13.89 20.11 37.49 13.20 21.78 38.86 14.16 20.80 39.84 14.84 3 0 -4.90-999 ?-999 ?-999 ? O2 EDO B 303s mTHR^B 10 21.72 36.45 14.36 22.62 36.65 14.76 20.76 34.65 15.68 21.59 34.53 16.60 21.17 35.12 14.30 22.19 34.09 13.76 2 0 -5.76-999 ?-999 ?-999 ? C13 OHA B 300s mTHR^B 11 19.47 34.38 15.80 18.94 34.61 14.99 18.75 32.29 16.79 18.21 31.82 15.77 18.86 33.81 16.98 17.48 34.46 17.21 2 0 6.33-999 ?-999 ?-999 ? C1 EDO B 303 mALA^B 12 19.33 31.54 17.73 19.80 32.08 18.43 18.52 29.65 18.99 18.89 29.99 20.12 19.30 30.09 17.75 20.72 29.53 17.80 2 0 8.45-999 ?-999 ?-999 ? C10 OHA B 300 mASP^B 13 17.43 28.92 18.76 17.26 28.72 17.79 16.64 26.90 19.92 16.51 26.20 18.91 16.56 28.43 19.81 15.13 28.87 19.49 2 0 11.50-999 ?-999 ?-999 ? O1 EDO B 303 mPHE^B 14 16.84 26.39 21.14 16.85 27.08 21.86 15.95 24.35 22.25 15.37 25.02 23.10 17.04 24.96 21.40 18.38 24.74 22.07 3 0 12.03-999 ?-999 ?-999 ? C1 EDO B 301 mILE.B 15 15.71 23.06 22.04 16.28 22.64 21.33 14.97 22.30 24.30 14.06 22.38 25.14 14.67 22.33 22.80 14.52 20.85 22.31 3 0 14.12-999 ?-999 ?-999 ? C1 EDO B 301 mASN~B 16 16.25 22.16 24.64 16.89 22.19 23.88 18.06 22.47 26.22 18.70 22.92 25.28 16.65 21.98 26.02 16.50 20.50 26.47 2 0 11.69-999 ?-999 ?-999 ? C1 EDO B 301 mASP~B 17 18.52 22.41 27.46 17.87 22.02 28.12 20.95 21.97 27.22 22.00 22.46 26.79 19.84 22.85 27.82 19.97 22.84 29.34 2 0 8.50-999 ?-999 ?-999 ? C1 EDO B 301 mVAL~B 18 20.75 20.66 27.22 19.88 20.36 27.61 22.13 20.15 25.24 23.31 20.33 24.92 21.77 19.75 26.68 21.33 18.28 26.75 3 0 10.43-999 ?-999 ?-999 ? C1 EDO B 301 mASP~B 19 21.12 20.30 24.38 20.22 20.11 24.79 22.02 22.07 22.81 22.92 22.21 21.98 21.30 20.71 22.99 19.94 20.77 22.28 2 0 11.23-999 ?-999 ?-999 ? C1 EDO B 301 mMETB 20 21.61 23.07 23.60 20.86 22.84 24.21 23.69 24.32 24.00 24.57 24.93 23.40 22.24 24.38 23.54 21.46 25.37 24.42 2 0 7.97-999 ?-999 ?-999 ? C1 EDO B 301 mGLU~B 21 23.94 23.62 25.10 23.13 23.20 25.52 26.18 22.73 24.61 27.31 23.14 24.40 25.30 23.48 25.61 25.30 22.81 26.98 2 0 -6.46-999 ?-999 ?-999 ? O1 EDO B 301s mLEU~B 22 25.67 21.70 23.95 24.76 21.42 24.23 26.89 22.03 21.76 28.05 22.06 21.33 26.47 21.05 22.88 25.74 19.84 22.28 3 0 9.32-999 ?-999 ?-999 ? C2 OHA B 300 mPHE~B 23 25.94 22.81 21.27 25.03 22.60 21.64 27.23 24.92 20.76 28.26 25.13 20.12 26.21 23.88 20.28 24.90 24.59 19.91 3 0 6.53-999 ?-999 ?-999 ? C3 OHA B 300 mILE~B 24 26.96 25.54 21.90 26.08 25.30 22.31 29.31 25.95 22.58 30.24 26.59 22.16 27.90 26.50 22.46 27.47 27.03 23.84 3 0 -6.75-999 ?-999 ?-999 ? O1 EDO B 301s mASP~B 25 29.45 24.76 23.16 28.59 24.34 23.43 31.48 23.91 22.03 32.68 24.14 21.92 30.77 24.14 23.37 30.61 22.81 24.14 2 0 7.98-999 ?-999 ?-999 ? C3 OHA B 300 mALA~B 26 30.72 23.46 21.03 29.76 23.32 21.28 31.69 24.47 19.03 32.80 24.52 18.49 31.22 23.19 19.70 30.16 22.50 18.87 2 0 4.75-999 ?-999 ?-999 ? C3 OHA B 300 mVAL~B 27 30.85 25.51 19.09 29.97 25.27 19.51 32.47 27.39 19.29 33.40 27.82 18.61 31.19 26.86 18.59 30.00 27.86 18.72 3 0 -3.64-999 ?-999 ?-999 ? C3 OHA B 300s mGLU~B 28 32.55 27.31 20.62 31.75 26.89 21.06 35.01 27.05 21.01 36.06 27.62 20.76 33.74 27.82 21.34 33.54 27.86 22.87 2 0 7.25-999 ?-999 ?-999 ? C3 OHA B 300 mLYS~B 29 34.89 25.73 20.98 33.95 25.42 21.13 36.63 25.04 19.37 37.84 25.03 19.21 36.02 24.83 20.75 35.55 23.39 20.90 2 0 7.71-999 ?-999 ?-999 ? C3 OHA B 300 mTHR~B 30 35.79 25.26 18.37 34.84 25.33 18.65 36.59 26.80 16.55 37.14 27.00 15.47 36.26 25.39 16.98 35.23 24.79 16.00 2 0 -5.98-999 ?-999 ?-999 ? C4 OHA B 300s mALA~B 31 36.30 27.78 17.40 35.91 27.45 18.26 37.91 29.55 16.51 37.99 30.36 15.60 36.53 29.21 17.10 36.31 30.04 18.36 2 0 6.84-999 ?-999 ?-999 ? C4 OHA B 300 mPRO~B 32 39.00 28.96 17.01 38.83 28.33 17.78 40.44 29.08 14.95 41.30 29.73 14.33 40.31 29.24 16.46 41.21 28.22 17.17 3 0 8.65-999 ?-999 ?-999 ? C1 EDO B 302 mVAL~B 33 39.63 28.20 14.36 39.08 27.66 15.01 38.58 29.00 12.26 38.96 29.78 11.40 39.58 28.03 12.91 39.28 26.52 12.49 3 0 -4.89-999 ?-999 ?-999 ? C1 EDO B 302s mTRP~B 34 37.31 28.95 12.64 37.13 28.36 13.43 36.41 31.23 12.13 36.10 32.01 11.23 36.30 29.73 11.90 34.86 29.21 12.12 3 0 5.25-999 ?-999 ?-999 ? O2 EDO B 302 mVAL~B 35 36.90 31.65 13.30 37.07 30.93 13.96 38.29 33.61 12.67 38.22 34.70 12.12 37.14 33.09 13.54 37.44 33.41 15.03 3 0 8.01-999 ?-999 ?-999 ? O1 OHA B 300 mLYS~B 36 39.38 32.85 12.58 39.36 32.00 13.10 40.05 33.50 10.31 40.38 34.51 9.66 40.50 33.29 11.75 41.63 32.26 11.84 2 0 7.54-999 ?-999 ?-999 ? C1 EDO B 302 mGLU~B 37 39.27 32.55 9.82 39.08 31.82 10.47 37.78 33.72 8.24 37.81 34.35 7.21 38.74 32.57 8.46 37.97 31.30 8.15 2 0 -5.98-999 ?-999 ?-999 ? C1 EDO B 302s mMETB 38 36.92 33.97 9.20 37.02 33.39 10.01 36.53 36.42 9.12 36.19 37.30 8.34 35.90 35.02 9.03 34.75 34.82 10.03 2 0 8.69-999 ?-999 ?-999 ? O2 EDO B 302 mLYS~B 39 37.49 36.60 10.03 37.61 35.82 10.65 39.15 38.10 8.90 39.25 39.24 8.45 38.28 37.83 10.12 39.14 37.81 11.37 2 0 11.40-999 ?-999 ?-999 ? C1 EDO B 302 mSER~B 40 39.79 37.06 8.36 39.77 36.22 8.90 39.51 37.75 5.99 39.96 38.36 5.03 40.47 37.22 7.07 41.11 35.92 6.61 2 0 10.49-999 ?-999 ?-999 ? O1 EDO B 302 mARG~B 41 38.20 37.55 6.13 37.96 37.03 6.95 36.47 39.32 5.60 35.47 39.68 4.99 37.21 38.05 5.15 36.17 36.96 4.85 2 0 11.71-999 ?-999 ?-999 ? C2 EDO B 302 mGLY.B 42 36.91 39.95 6.68 37.63 39.47 7.18 35.27 41.19 8.12 34.52 42.16 8.23 36.38 41.22 7.08-999.99-999.99-999.99 1 0 11.41-999 ?-999 ?-999 ? O2 OHA B 300 mLEU^B 43 35.17 40.11 8.89 35.67 39.31 8.55 35.18 40.97 11.10 36.37 40.74 11.35 34.40 40.12 10.11 34.17 38.71 10.64 3 0 9.22-999 ?-999 ?-999 ? O2 OHA B 300 mLEU^B 44 34.52 41.99 11.64 33.59 42.10 11.28 35.03 42.24 14.05 35.99 42.30 14.81 35.13 42.85 12.67 34.49 44.23 12.67 3 0 11.73-999 ?-999 ?-999 ? O2 OHA B 300 mLYS^B 45 33.88 41.66 14.36 33.23 41.60 13.60 32.49 40.14 15.63 31.55 40.28 14.81 33.60 41.17 15.69 33.18 42.34 16.57 2 0 11.36-999 ?-999 ?-999 ? O2 OHA B 300 mPHE^B 46 32.58 39.13 16.50 33.46 39.08 16.98 31.15 38.17 18.20 32.03 38.29 19.05 31.49 38.20 16.72 31.90 36.80 16.22 3 0 8.33-999 ?-999 ?-999 ? O1 OHA B 300 mSER^B 47 29.88 38.01 18.52 29.22 38.11 17.77 28.38 36.72 19.94 27.58 36.60 19.01 29.52 37.71 19.88 29.18 38.99 20.67 2 0 9.46-999 ?-999 ?-999 ? O1 OHA B 300 mMETB 48 28.37 35.94 21.02 29.19 36.03 21.59 26.71 35.46 22.69 27.46 35.75 23.63 27.26 35.05 21.34 27.71 33.59 21.35 2 0 9.20-999 ?-999 ?-999 ? C2 EDO B 301 mASN^B 49 25.39 35.48 22.77 24.92 34.99 22.04 23.53 35.34 24.30 22.69 35.01 23.50 24.72 36.17 23.85 24.21 37.52 23.34 2 0 7.56-999 ?-999 ?-999 ? C2 EDO B 301 mARG^B 50 23.49 35.01 25.58 24.19 35.44 26.15 21.28 34.91 26.58 21.45 35.81 27.38 22.47 34.10 26.09 23.07 33.22 27.19 2 0 -5.14-999 ?-999 ?-999 ? C2 EDO B 301s mVAL^B 51 20.09 34.58 26.09 20.10 33.75 25.53 18.37 35.01 27.75 18.20 33.84 28.04 18.88 35.36 26.35 17.79 35.10 25.27 3 0 8.09-999 ?-999 ?-999 ? C2 EDO B 301 mTRP.B 52 18.14 36.01 28.61 18.29 36.92 28.24 16.31 36.26 30.39 15.82 35.92 31.44 17.69 35.73 29.99 18.73 36.18 31.01 3 0 7.29-999 ?-999 ?-999 ? O2 EDO A 301 mASN.B 53 15.68 37.08 29.57 16.16 37.22 28.70 13.18 37.13 29.22 12.12 37.78 29.18 14.40 37.71 29.93 14.47 39.23 29.69 2 0 8.11-999 ?-999 ?-999 ? C2 EDO A 301 mLYS.B 54 13.30 35.94 28.65 14.19 35.50 28.78 11.69 34.03 28.52 11.07 33.20 27.83 12.19 35.33 27.90 12.59 35.12 26.43 2 0 11.05-999 ?-999 ?-999 ? O1 EDO B 303 mGLY.B 55 11.94 33.85 29.82 12.45 34.59 30.25 12.44 31.47 30.45 13.66 31.67 30.30 11.49 32.65 30.54-999.99-999.99-999.99 1 0 12.12-999 ?-999 ?-999 ? C2 EDO A 301 mGLU.B 56 11.89 30.25 30.57 10.91 30.29 30.77 12.77 28.57 28.96 12.15 27.59 28.52 12.65 28.98 30.41 12.00 27.83 31.19 2 0 12.49-999 ?-999 ?-999 ? C2 EDO B 301 mVAL.B 57 13.57 29.33 28.24 13.90 30.14 28.73 15.45 28.90 26.81 16.15 29.34 27.71 13.94 29.04 26.86 13.47 30.14 25.91 3 0 11.37-999 ?-999 ?-999 ? C2 EDO B 301 mPHE^B 58 15.95 28.25 25.78 15.25 27.93 25.13 17.74 28.63 24.30 17.61 28.02 23.25 17.37 28.01 25.62 17.64 26.50 25.68 3 0 8.68-999 ?-999 ?-999 ? C1 EDO B 301 mARG^B 59 18.17 29.88 24.37 18.44 30.18 25.28 19.50 31.61 23.29 19.82 32.19 24.34 18.24 30.74 23.23 16.99 31.61 23.18 2 0 8.95-999 ?-999 ?-999 ? C2 EDO B 301 mVAL^B 60 20.22 31.69 22.18 19.94 31.05 21.46 21.07 33.54 20.84 20.41 33.15 19.88 21.31 32.63 22.04 22.75 31.94 21.93 3 0 8.20-999 ?-999 ?-999 ? C2 EDO B 301 mVAL^B 61 21.57 34.76 20.95 21.88 35.00 21.87 23.11 35.79 19.49 23.90 36.14 20.36 21.65 35.67 19.81 21.05 37.05 20.11 3 0 5.79-999 ?-999 ?-999 ? C1 EDO B 303 mMETB 62 23.49 35.48 18.25 22.74 35.11 17.69 24.90 36.87 16.84 24.00 37.07 15.99 24.84 35.66 17.74 25.33 34.43 16.97 2 0 7.68-999 ?-999 ?-999 ? C13 OHA B 300 mTHR^B 63 25.95 37.67 17.01 26.61 37.36 17.70 27.36 38.82 15.40 28.43 38.47 15.90 26.12 38.89 16.25 26.18 40.15 17.13 2 0 8.00-999 ?-999 ?-999 ? O2 OHA B 300 mTYR^B 64 27.18 39.14 14.12 26.22 39.30 13.90 28.35 40.63 12.60 27.43 41.10 11.95 28.28 39.23 13.14 28.14 38.23 12.00 3 0 -5.71-999 ?-999 ?-999 ? O2 OHA B 300s mGLU^B 65 29.47 41.29 12.87 30.12 40.75 13.40 30.78 42.66 11.36 31.90 42.27 11.60 29.73 42.66 12.45 30.23 43.47 13.62 2 0 7.96-999 ?-999 ?-999 ? O2 OHA B 300 mTYR^B 66 30.35 43.03 10.16 29.38 43.24 10.18 31.64 44.54 8.59 30.95 45.51 8.85 31.20 43.12 8.95 30.39 42.53 7.80 3 0 -8.18-999 ?-999 ?-999 ? O2 OHA B 300s mLYS.B 67 32.81 44.67 7.95 33.27 43.81 7.75 32.50 46.63 6.51 32.31 47.85 6.52 33.37 45.94 7.59 34.80 45.63 7.09 2 0 11.76-999 ?-999 ?-999 ? O2 OHA B 300 mASP~B 68 31.94 45.85 5.61 31.97 44.87 5.84 30.59 45.25 3.67 30.57 44.11 4.14 31.34 46.38 4.39 32.40 47.03 3.48 2 0 11.68-999 ?-999 ?-999 ? O2 OHA B 300 mARG~B 69 29.98 45.56 2.54 30.08 46.52 2.26 30.06 43.39 1.33 29.62 42.25 1.41 29.22 44.57 1.79 28.50 45.20 0.58 2 0 10.71-999 ?-999 ?-999 ? O2 OHA B 300 mALA~B 70 31.27 43.67 0.88 31.54 44.63 0.97 32.51 41.60 1.38 32.63 40.40 1.05 32.13 42.64 0.33 33.36 43.27 -0.29 2 0 11.77-999 ?-999 ?-999 ? O2 OHA B 300 mSER~B 71 32.68 42.06 2.64 32.58 43.05 2.75 31.81 40.33 4.16 31.92 39.13 4.35 32.99 41.19 3.76 33.49 42.01 4.94 2 0 9.54-999 ?-999 ?-999 ? O2 OHA B 300 mPHE~B 72 30.64 40.96 4.20 30.71 41.95 4.07 29.21 39.14 3.40 29.01 38.00 3.80 29.39 40.27 4.41 28.23 41.28 4.39 3 0 6.34-999 ?-999 ?-999 ? O2 OHA B 300 mGLU~B 73 29.28 39.46 2.11 29.44 40.43 1.94 30.16 37.32 1.14 29.82 36.15 0.94 29.14 38.48 1.05 29.32 39.20 -0.25 2 0 8.27-999 ?-999 ?-999 ? O2 OHA B 300 mALA~B 74 31.41 37.67 1.40 31.54 38.66 1.50 32.31 35.74 2.69 32.60 34.54 2.62 32.49 36.69 1.52 33.81 37.43 1.64 2 0 9.60-999 ?-999 ?-999 ? O2 OHA B 300 mASN~B 75 31.81 36.29 3.80 31.63 37.27 3.72 30.30 34.63 4.88 30.30 33.54 5.37 31.56 35.52 5.00 31.58 36.44 6.24 2 0 6.79-999 ?-999 ?-999 ? O2 OHA B 300 mILE~B 76 29.25 35.07 4.17 29.34 36.03 3.90 28.51 33.01 3.03 28.12 31.90 3.37 28.09 34.23 3.84 27.00 35.00 3.03 3 0 -5.80-999 ?-999 ?-999 ? O2 OHA B 300s mALA~B 77 29.29 33.22 1.98 29.44 34.19 1.78 30.66 31.17 2.10 30.47 29.96 2.03 29.88 32.14 1.19 30.75 32.70 0.09 2 0 9.34-999 ?-999 ?-999 ? C15 OHA B 300 mTYR~B 78 31.52 31.70 2.98 31.58 32.69 2.97 31.37 29.97 4.80 31.60 28.75 4.99 32.28 30.81 3.87 33.32 31.61 4.67 3 0 -7.71-999 ?-999 ?-999 ? O2 EDO B 302s mLEU~B 79 30.37 30.61 5.38 30.29 31.57 5.13 28.59 28.91 5.59 28.32 27.84 6.15 29.47 29.94 6.32 28.60 30.96 7.06 3 0 -6.17-999 ?-999 ?-999 ? C11 OHA B 300s mGLU~B 80 28.17 29.22 4.36 28.39 30.15 4.07 28.30 27.03 3.26 27.90 25.91 3.57 27.44 28.26 3.53 27.05 28.87 2.17 2 0 7.81-999 ?-999 ?-999 ? C11 OHA B 300 mASP~B 81 29.48 27.25 2.68 29.66 28.22 2.48 30.73 25.32 3.60 30.74 24.11 3.50 30.40 26.17 2.39 31.72 26.71 1.79 2 0 8.80-999 ?-999 ?-999 ? O2 EDO B 302 mTHR~B 82 31.01 25.94 4.74 30.81 26.92 4.73 30.49 24.58 6.76 30.68 23.47 7.26 31.57 25.25 5.89 32.45 26.23 6.75 2 0 6.18-999 ?-999 ?-999 ? O2 EDO B 302 mPHE~B 83 29.34 25.24 6.90 29.26 26.06 6.33 26.95 24.55 7.12 26.33 23.50 7.31 28.30 24.80 7.82 28.12 25.84 8.93 3 0 -6.23-999 ?-999 ?-999 ? C9 OHA B 300s mGLY.B 84 26.49 25.53 6.35 27.15 26.26 6.17 24.88 24.36 4.87 23.78 23.81 4.82 25.13 25.52 5.81-999.99-999.99-999.99 1 0 6.79-999 ?-999 ?-999 ? C11 OHA B 300 mLYS.B 85 25.91 24.00 4.12 26.74 24.53 4.29 26.48 21.65 3.70 26.80 20.73 2.93 25.84 22.94 3.15 26.56 23.38 1.87 2 0 10.52-999 ?-999 ?-999 ? C11 OHA B 300 mASN~B 86 26.68 21.56 5.01 26.31 22.33 5.54 26.44 19.54 6.41 26.01 19.94 7.48 27.40 20.42 5.60 28.55 20.89 6.48 2 0 10.12-999 ?-999 ?-999 ? C2 OHA B 300 mPRO~B 87 26.09 18.34 5.89 26.60 18.02 5.10 25.34 17.13 7.96 24.44 16.96 8.78 24.99 17.62 6.57 24.70 16.46 5.63 3 0 11.45-999 ?-999 ?-999 ? C2 OHA B 300 mVAL~B 88 26.63 16.87 8.24 27.25 16.97 7.46 26.81 17.62 10.60 26.17 17.42 11.62 27.04 16.48 9.61 28.49 15.95 9.65 3 0 9.11-999 ?-999 ?-999 ? C1 OHA B 300 mPHE~B 89 27.28 18.81 10.25 27.81 18.81 9.40 25.54 20.35 11.20 25.10 20.75 12.26 27.05 20.00 11.06 27.86 21.20 10.52 3 0 -6.11-999 ?-999 ?-999 ? C2 OHA B 300s mLEU~B 90 24.76 20.19 10.13 25.27 19.93 9.31 22.61 19.38 11.11 21.63 19.70 11.80 23.31 20.39 10.16 22.73 20.28 8.73 3 0 8.82-999 ?-999 ?-999 ? C2 OHA B 300 mGLN~B 91 23.10 18.15 11.13 23.86 18.00 10.49 22.83 17.46 13.48 22.00 17.15 14.35 22.57 17.14 12.00 23.16 15.78 11.63 2 0 10.40-999 ?-999 ?-999 ? C2 OHA B 300 mLEU~B 92 23.97 18.09 13.76 24.56 18.23 12.97 23.23 19.46 15.73 22.97 19.41 16.93 24.29 18.54 15.12 25.66 19.24 15.13 3 0 7.83-999 ?-999 ?-999 ? C2 OHA B 300 mVAL~B 93 22.62 20.28 14.89 22.89 20.17 13.94 20.26 20.99 14.76 19.47 21.91 14.55 21.64 21.24 15.35 22.12 22.70 15.04 3 0 8.77-999 ?-999 ?-999 ? C2 OHA B 300 mTHR.B 94 19.97 19.72 14.51 20.61 19.06 14.90 17.44 19.83 14.31 16.56 20.23 13.55 18.79 19.35 13.74 18.75 17.83 13.48 2 0 12.12-999 ?-999 ?-999 ? C2 OHA B 300 mTHR.B 95 17.28 19.77 15.64 18.05 19.40 16.15 16.07 21.72 16.67 15.08 22.21 17.20 16.02 20.23 16.23 15.60 19.37 17.42 2 0 14.05-999 ?-999 ?-999 ? C10 OHA B 300 mALA.B 96 17.20 22.41 16.43 17.93 21.88 16.01 16.64 24.63 15.69 16.55 24.19 14.54 17.32 23.83 16.77 18.78 24.23 16.85 2 0 11.14-999 ?-999 ?-999 ? C10 OHA B 300 mLYS^B 97 16.16 25.81 16.06 16.24 25.99 17.04 16.49 27.98 15.02 16.84 28.58 16.03 15.58 26.75 15.12 14.18 27.15 15.56 2 0 10.71-999 ?-999 ?-999 ? C12 OHA B 300 mPHE^B 98 16.86 28.35 13.79 16.48 27.76 13.07 17.06 30.52 12.65 16.40 30.17 11.67 17.74 29.51 13.53 18.99 29.11 12.78 3 0 7.28-999 ?-999 ?-999 ? C12 OHA B 300 mTHR^B 99 17.22 31.79 12.99 17.82 31.93 13.78 17.51 34.02 12.27 18.01 34.37 13.34 16.57 32.87 12.26 15.26 33.28 12.93 2 0 7.92-999 ?-999 ?-999 ? C12 OHA B 300 mTHR^B 100 17.80 34.58 11.10 17.28 34.19 10.33 18.16 36.93 10.38 17.28 36.89 9.49 18.78 35.65 10.95 20.00 35.24 10.07 2 0 -5.91-999 ?-999 ?-999 ? O3 OHA B 300s mSER^B 101 18.58 38.04 10.97 19.15 37.86 11.76 19.53 40.04 10.05 20.48 40.20 10.82 18.25 39.39 10.53 17.63 40.19 11.67 2 0 5.52-999 ?-999 ?-999 ? O2 EDO B 303 mARG^B 102 19.53 40.37 8.75 18.69 40.12 8.28 20.37 42.50 7.95 19.30 42.88 7.51 20.65 41.02 8.08 20.87 40.36 6.71 2 0 -5.87-999 ?-999 ?-999 ? O3 OHA B 300s mCYH^B 103 21.35 43.31 8.33 22.25 42.88 8.41 22.21 45.60 7.98 23.35 45.20 7.78 21.15 44.70 8.60 21.10 44.96 10.11 2 0 9.03-999 ?-999 ?-999 ? O3 OHA B 300 mLEU^B 104 21.79 46.81 7.68 20.80 46.91 7.63 22.92 48.71 8.72 21.95 49.07 9.39 22.75 47.90 7.44 22.21 48.82 6.33 3 0 11.50-999 ?-999 ?-999 ? O2 OHA B 300 mVAL^B 105 24.14 49.03 9.09 24.88 48.67 8.52 23.94 51.35 9.93 24.51 51.95 9.00 24.33 49.88 10.24 25.76 49.81 10.74 3 0 13.04-999 ?-999 ?-999 ? C2 EDO B 303 mVAL^B 106 22.95 51.87 10.67 22.64 51.22 11.36 23.11 54.25 11.39 23.46 55.34 10.95 22.36 53.24 10.51 20.83 53.21 10.78 3 0 13.50-999 ?-999 ?-999 ? O1 OHA A 300 mMETB 107 23.43 53.86 12.61 23.22 52.90 12.80 24.79 53.88 14.58 24.28 52.86 14.99 24.03 54.74 13.57 22.91 55.55 14.25 2 0 11.34-999 ?-999 ?-999 ? O1 OHA A 300 mGLU^B 108 26.01 54.28 14.93 26.37 55.04 14.39 27.43 54.75 16.85 28.03 55.71 16.29 26.73 53.67 16.03 27.73 52.59 15.57 2 0 11.39-999 ?-999 ?-999 ? O1 OHA A 300 mVAL^B 109 27.32 54.64 18.17 26.68 53.93 18.45 28.81 54.74 20.17 28.38 53.66 20.58 28.09 55.53 19.10 27.21 56.51 19.85 3 0 10.93-999 ?-999 ?-999 ? O1 OHA A 300 mGLU.C 3 50.75 43.19 41.13 51.65 43.40 41.52 48.29 42.90 41.62 48.41 42.29 42.68 49.41 42.88 40.55 49.47 41.52 39.84 2 0 13.21-999 ?-999 ?-999 ? O1 EDO D 303 mPRO.C 4 47.18 43.62 41.33 47.13 43.98 40.40 45.45 42.58 42.85 45.06 41.70 42.07 46.15 43.83 42.34 45.15 44.77 41.65 3 0 10.26-999 ?-999 ?-999 ? O1 EDO D 303 mLYS.C 5 45.30 42.52 44.16 45.72 43.29 44.64 43.14 41.74 44.71 42.75 42.90 44.68 44.60 41.44 44.84 45.01 41.39 46.32 2 0 -9.21-999 ?-999 ?-999 ? O1 EDO C 301s mPHE^C 6 42.33 40.68 44.61 42.82 39.80 44.65 40.22 40.22 45.72 40.69 39.22 46.27 40.89 40.76 44.45 40.47 39.88 43.29 3 0 8.32-999 ?-999 ?-999 ? O2 OHA C 300 mTHR^C 7 39.14 40.87 46.18 38.90 41.67 45.63 36.94 40.67 47.09 36.53 41.73 46.59 38.39 40.47 47.37 38.72 41.27 48.63 2 0 6.80-999 ?-999 ?-999 ? O2 OHA C 300 mSER^C 8 36.16 39.66 47.41 36.64 38.87 47.80 34.01 39.61 48.55 34.45 38.85 49.42 34.71 39.73 47.20 34.24 38.62 46.26 2 0 -4.59-999 ?-999 ?-999 ? O2 OHA C 300s mPHE^C 9 32.87 40.31 48.66 32.65 40.81 47.83 30.66 39.98 49.40 30.08 40.72 48.64 32.01 40.35 49.85 31.95 41.78 50.42 3 0 -4.89-999 ?-999 ?-999 ? O2 EDO C 303s mTHR^C 10 30.19 38.81 49.84 30.86 38.26 50.34 27.98 38.49 50.84 28.25 37.88 51.86 28.82 38.39 49.62 28.75 36.93 49.13 2 0 -5.98-999 ?-999 ?-999 ? C12 OHA C 300s mTHR^C 11 26.84 39.17 50.68 26.70 39.53 49.76 24.71 38.47 51.41 24.29 38.46 50.27 25.88 39.36 51.74 25.50 40.90 51.92 2 0 6.32-999 ?-999 ?-999 ? C1 EDO C 303 mALA^C 12 24.23 37.71 52.41 24.66 37.90 53.29 22.13 36.95 53.29 22.36 36.83 54.48 23.19 36.69 52.26 23.82 35.31 52.45 2 0 8.61-999 ?-999 ?-999 ? C10 OHA C 300 mASP^C 13 20.94 37.33 52.85 20.91 37.40 51.85 18.78 36.50 53.62 18.43 36.14 52.51 19.81 37.63 53.74 19.21 38.98 53.32 2 0 10.96-999 ?-999 ?-999 ? O1 EDO D 302 mPHE^C 14 18.33 35.94 54.75 18.69 36.39 55.57 16.19 35.27 55.44 16.28 36.25 56.13 17.42 34.78 54.81 18.04 33.71 55.71 3 0 13.25-999 ?-999 ?-999 ? C10 OHA C 300 mILE.C 15 15.05 34.60 55.24 15.12 33.78 54.67 13.65 34.80 57.30 12.76 35.38 57.93 13.80 35.04 55.78 12.59 34.32 55.05 3 0 -16.38-999 ?-999 ?-999 ? O1 EDO D 302s mASN~C 16 14.48 33.93 57.88 15.22 33.62 57.29 15.51 32.81 59.75 16.41 32.58 58.94 14.28 33.51 59.27 13.04 32.61 59.43 2 0 16.22-999 ?-999 ?-999 ? O2 EDO C 302 mASP~C 17 15.56 32.48 61.04 14.70 32.59 61.53 17.17 30.59 61.20 18.30 30.24 60.89 16.84 32.01 61.65 16.79 32.10 63.18 2 0 15.02-999 ?-999 ?-999 ? O2 EDO C 302 mVAL~C 18 16.14 29.78 61.12 15.28 30.21 61.41 16.91 28.36 59.30 17.91 27.66 59.11 16.25 28.41 60.67 14.86 27.77 60.66 3 0 12.14-999 ?-999 ?-999 ? O2 EDO C 302 mASP~C 19 16.38 29.14 58.36 15.60 29.70 58.67 18.34 29.58 57.00 19.19 28.99 56.31 16.91 29.16 57.00 16.09 30.07 56.08 2 0 10.67-999 ?-999 ?-999 ? O2 EDO C 302 mMETC 20 18.67 30.60 57.80 17.91 31.01 58.31 21.00 29.97 58.47 22.11 29.76 57.99 20.08 31.02 57.86 20.25 32.30 58.66 2 0 11.53-999 ?-999 ?-999 ? O2 EDO C 302 mGLU~C 21 20.58 29.36 59.57 19.66 29.61 59.86 21.67 27.17 59.36 22.73 26.58 59.39 21.45 28.39 60.25 20.86 27.99 61.63 2 0 10.35-999 ?-999 ?-999 ? O2 EDO C 302 mLEU~C 22 20.66 26.81 58.57 19.82 27.35 58.70 21.91 25.99 56.63 22.64 25.09 56.28 20.79 25.72 57.62 19.47 25.45 56.90 3 0 6.72-999 ?-999 ?-999 ? O2 EDO C 302 mPHE~C 23 22.01 27.24 56.18 21.31 27.85 56.53 24.43 27.65 55.91 25.36 27.16 55.34 23.06 27.66 55.24 22.75 29.06 54.67 3 0 7.09-999 ?-999 ?-999 ? C4 OHA C 300 mILE~C 24 24.56 28.21 57.11 23.71 28.59 57.49 26.36 26.79 57.97 27.50 26.46 57.62 25.84 28.23 57.80 25.74 28.96 59.16 3 0 8.48-999 ?-999 ?-999 ? C5 OHA C 300 mASP~C 25 25.47 25.95 58.47 24.61 26.40 58.72 26.19 23.84 57.38 27.16 23.12 57.42 25.70 24.51 58.66 24.41 23.87 59.13 2 0 6.93-999 ?-999 ?-999 ? C1 EDO C 302 mALA~C 26 25.53 24.11 56.26 24.75 24.72 56.37 27.29 23.99 54.56 28.08 23.18 54.05 25.92 23.54 54.98 24.91 23.87 53.89 2 0 4.66-999 ?-999 ?-999 ? C1 EDO C 302 mVAL~C 27 27.59 25.28 54.74 26.86 25.82 55.15 30.02 25.20 55.17 31.06 24.83 54.65 28.91 25.82 54.34 28.94 27.39 54.44 3 0 4.18-999 ?-999 ?-999 ? C5 OHA C 300 mGLU~C 28 29.77 25.04 56.46 28.87 25.36 56.74 31.05 22.97 57.06 32.21 22.55 56.98 30.76 24.44 57.36 30.29 24.57 58.81 2 0 7.61-999 ?-999 ?-999 ? C5 OHA C 300 mLYS~C 29 29.98 22.20 56.89 29.11 22.69 56.94 30.61 20.39 55.31 31.19 19.32 55.17 30.05 20.77 56.67 28.69 20.14 56.87 2 0 6.26-999 ?-999 ?-999 ? O1 EDO C 302 mTHR~C 30 30.51 21.28 54.34 30.01 22.11 54.58 32.52 21.58 52.85 33.19 21.30 51.85 31.11 21.01 53.03 30.18 21.53 51.95 2 0 -6.00-999 ?-999 ?-999 ? C5 OHA C 300s mALA~C 31 32.98 22.33 53.85 32.32 22.47 54.59 35.44 21.91 53.43 36.28 22.24 52.61 34.33 22.91 53.84 34.62 23.56 55.19 2 0 7.39-999 ?-999 ?-999 ? C5 OHA C 300 mPRO~C 32 35.45 20.68 53.97 34.73 20.47 54.64 36.58 19.48 52.03 37.63 19.03 51.56 36.50 19.76 53.53 36.17 18.45 54.27 3 0 10.46-999 ?-999 ?-999 ? C5 OHA C 300 mVAL~C 33 35.49 19.69 51.28 34.66 19.92 51.79 36.01 20.93 49.19 36.95 20.95 48.42 35.58 19.59 49.83 34.26 19.13 49.20 3 0 9.29-999 ?-999 ?-999 ? C5 OHA C 300 mTRP~C 34 35.34 22.03 49.52 34.75 21.95 50.33 36.66 24.18 49.09 37.24 24.84 48.21 35.50 23.26 48.72 34.20 24.05 48.62 3 0 6.57-999 ?-999 ?-999 ? O1 OHA C 300 mVAL~C 35 37.03 24.21 50.36 36.49 23.63 50.97 39.48 24.69 50.07 40.18 25.57 49.58 38.16 25.06 50.78 38.36 25.02 52.31 3 0 7.94-999 ?-999 ?-999 ? O1 OHA C 300 mLYS~C 36 39.82 23.40 50.01 39.13 22.77 50.38 41.10 23.28 47.95 42.15 23.63 47.40 41.07 22.95 49.43 41.28 21.43 49.63 2 0 11.34-999 ?-999 ?-999 ? O1 OHA C 300 mGLU~C 37 39.96 23.14 47.31 39.20 22.82 47.88 40.02 24.89 45.62 40.74 25.26 44.69 39.83 23.41 45.89 38.44 22.97 45.38 2 0 10.65-999 ?-999 ?-999 ? O1 OHA C 300 mMETC 38 39.32 25.71 46.40 38.72 25.25 47.06 40.90 27.63 46.54 41.46 28.41 45.77 39.45 27.16 46.28 38.40 27.88 47.13 2 0 9.22-999 ?-999 ?-999 ? O1 OHA C 300 mLYS~C 39 41.54 27.08 47.57 41.01 26.41 48.08 43.92 27.06 46.80 44.87 27.79 46.54 42.90 27.45 47.89 43.27 26.89 49.26 2 0 11.52-999 ?-999 ?-999 ? C2 EDO C 301 mSER~C 40 43.70 25.92 46.13 42.91 25.39 46.45 44.44 26.46 43.84 45.35 26.53 43.02 44.56 25.51 45.04 44.25 24.09 44.59 2 0 14.48-999 ?-999 ?-999 ? C2 EDO C 301 mARG~C 41 43.31 27.16 43.76 42.65 26.92 44.48 43.24 29.64 43.19 42.77 30.56 42.52 43.03 28.17 42.74 41.59 28.01 42.25 2 0 12.05-999 ?-999 ?-999 ? O2 OHA C 300 mGLY.C 42 43.94 29.83 44.30 44.13 28.99 44.81 43.55 31.90 45.75 43.80 33.08 45.97 44.38 31.16 44.74-999.99-999.99-999.99 1 0 10.68-999 ?-999 ?-999 ? C2 EDO C 301 mLEU^C 43 42.54 31.24 46.33 42.31 30.37 45.89 42.81 31.82 48.68 43.34 30.78 49.07 41.85 31.78 47.52 40.64 30.93 47.93 3 0 8.76-999 ?-999 ?-999 ? C2 EDO C 301 mLEU^C 44 43.05 33.01 49.21 42.58 33.75 48.73 43.12 33.00 51.69 43.62 32.36 52.60 43.92 33.21 50.38 44.59 34.61 50.36 3 0 5.26-999 ?-999 ?-999 ? C2 EDO C 301 mLYS^C 45 41.88 33.45 51.76 41.54 33.90 50.93 39.66 33.48 52.72 39.35 34.26 51.84 41.11 33.28 52.99 41.64 34.28 54.04 2 0 5.47-999 ?-999 ?-999 ? O2 EDO C 301 mPHE^C 46 38.80 32.75 53.48 39.27 32.09 54.07 37.01 33.14 54.92 37.63 32.58 55.83 37.35 32.87 53.49 36.71 31.55 53.05 3 0 8.39-999 ?-999 ?-999 ? O2 EDO C 301 mSER^C 47 36.02 33.99 55.13 35.72 34.53 54.35 33.98 34.22 56.22 33.49 34.68 55.16 35.46 34.08 56.43 36.02 35.26 57.23 2 0 9.64-999 ?-999 ?-999 ? O2 EDO C 301 mMETC 48 33.28 33.83 57.24 33.82 33.44 57.99 31.50 34.68 58.60 32.02 34.33 59.66 31.84 33.95 57.29 31.22 32.57 57.22 2 0 9.97-999 ?-999 ?-999 ? O1 OHA C 300 mASN^C 49 30.61 35.66 58.52 30.03 35.64 57.71 29.11 36.98 59.72 28.45 37.35 58.75 30.54 36.68 59.58 31.28 37.97 59.18 2 0 9.71-999 ?-999 ?-999 ? C1 EDO C 303 mARG^C 50 28.58 36.86 60.94 29.21 36.60 61.67 26.87 38.55 61.55 27.56 39.06 62.46 27.14 37.11 61.10 26.56 36.14 62.11 2 0 10.70-999 ?-999 ?-999 ? O1 EDO C 303 mVAL^C 51 25.79 39.17 61.02 25.16 38.58 60.52 24.77 40.82 62.39 23.65 40.26 62.46 25.60 40.62 61.17 24.88 41.31 59.92 3 0 8.96-999 ?-999 ?-999 ? O1 EDO C 303 mTRP.C 52 25.28 41.62 63.34 26.19 41.98 63.15 23.89 43.30 64.75 23.00 43.44 65.61 24.50 41.90 64.55 25.31 41.52 65.79 3 0 10.58-999 ?-999 ?-999 ? C1 EDO D 302 mASN.C 53 24.31 44.32 63.96 24.98 44.04 63.26 22.68 46.14 63.20 22.47 47.35 63.04 23.82 45.70 64.13 24.96 46.75 64.06 2 0 8.61-999 ?-999 ?-999 ? C1 EDO D 302 mLYS.C 54 21.91 45.19 62.65 22.16 44.26 62.90 19.45 45.03 62.30 18.44 45.01 61.58 20.79 45.55 61.77 21.04 45.02 60.36 2 0 -7.67-999 ?-999 ?-999 ? C1 EDO D 302s mGLY.C 55 19.44 44.65 63.58 20.32 44.70 64.04 17.94 42.75 63.84 18.85 42.04 63.44 18.22 44.18 64.24-999.99-999.99-999.99 1 0 11.46-999 ?-999 ?-999 ? C1 EDO D 302 mGLU.C 56 16.66 42.38 63.88 16.04 43.14 64.05 16.27 40.55 62.24 15.27 40.12 61.63 16.21 41.00 63.69 14.78 40.85 64.21 2 0 13.70-999 ?-999 ?-999 ? O1 EDO D 302 mVAL.C 57 17.47 40.65 61.71 18.16 41.01 62.33 18.61 39.05 60.46 19.26 38.81 61.49 17.75 40.28 60.36 18.48 41.41 59.61 3 0 11.26-999 ?-999 ?-999 ? O1 EDO D 302 mPHE^C 58 18.59 38.26 59.40 18.06 38.62 58.63 20.17 37.12 58.14 19.77 36.78 57.02 19.29 37.00 59.36 18.26 35.88 59.32 3 0 12.55-999 ?-999 ?-999 ? O1 EDO D 302 mARG^C 59 21.35 37.66 58.41 21.54 37.74 59.38 23.68 37.62 57.69 24.23 37.84 58.78 22.29 38.09 57.40 22.30 39.60 57.40 2 0 10.03-999 ?-999 ?-999 ? O1 EDO D 302 mVAL^C 60 24.33 37.04 56.69 23.77 36.78 55.90 26.51 37.59 55.73 25.94 37.91 54.67 25.80 36.86 56.83 26.30 35.36 56.84 3 0 8.95-999 ?-999 ?-999 ? C1 EDO C 303 mVAL^C 61 27.81 37.86 55.95 28.15 37.62 56.86 29.83 37.46 54.88 30.40 37.05 55.88 28.65 38.44 54.97 29.22 39.85 55.40 3 0 5.98-999 ?-999 ?-999 ? C1 EDO C 303 mMETC 62 30.07 36.94 53.69 29.39 37.18 53.00 32.29 36.80 52.65 32.00 37.50 51.67 31.24 36.09 53.45 30.73 34.84 52.73 2 0 7.79-999 ?-999 ?-999 ? C12 OHA C 300 mTHR^C 63 33.56 36.67 53.05 33.72 36.09 53.85 35.41 36.26 51.64 35.55 35.14 52.17 34.60 37.34 52.33 35.54 38.19 53.24 2 0 7.86-999 ?-999 ?-999 ? O2 OHA C 300 mTYR^C 64 35.89 36.58 50.45 35.59 37.48 50.13 37.93 36.55 49.28 37.78 37.49 48.48 36.76 35.71 49.68 36.04 35.22 48.42 3 0 -5.76-999 ?-999 ?-999 ? O2 OHA C 300s mGLU^C 65 39.13 36.23 49.76 39.18 35.43 50.36 41.10 36.22 48.48 41.50 35.12 48.81 40.26 37.02 49.42 41.08 37.34 50.69 2 0 -6.38-999 ?-999 ?-999 ? C2 EDO C 301s mTYR^C 66 41.37 36.81 47.31 41.04 37.75 47.22 43.40 36.83 46.01 43.56 38.01 46.26 42.08 36.13 46.26 41.31 36.16 44.98 3 0 -7.92-999 ?-999 ?-999 ? C2 EDO C 301s mLYS.C 67 44.28 36.06 45.45 43.94 35.15 45.23 45.69 37.49 44.03 46.59 38.35 44.03 45.63 36.46 45.18 46.37 35.21 44.81 2 0 8.33-999 ?-999 ?-999 ? C2 EDO C 301 mASP~C 68 44.76 37.37 43.07 44.02 36.74 43.30 43.61 37.88 40.91 42.60 37.26 41.31 44.84 38.10 41.80 46.18 37.78 41.06 2 0 11.33-999 ?-999 ?-999 ? O2 OHA C 300 mARG~C 69 43.64 38.47 39.72 44.47 38.98 39.52 42.28 36.87 38.42 41.17 36.36 38.49 42.48 38.33 38.81 42.68 39.18 37.55 2 0 10.48-999 ?-999 ?-999 ? O2 OHA C 300 mALA~C 70 43.37 36.23 37.99 44.18 36.82 37.98 42.78 33.92 38.65 42.00 33.01 38.34 43.39 34.81 37.58 44.85 34.35 37.27 2 0 11.74-999 ?-999 ?-999 ? O2 OHA C 300 mSER~C 71 43.13 34.18 39.91 43.72 34.98 40.01 41.17 33.53 41.24 40.44 32.55 41.47 42.66 33.36 41.03 43.43 33.72 42.29 2 0 9.68-999 ?-999 ?-999 ? O2 OHA C 300 mPHE~C 72 40.74 34.78 41.21 41.46 35.48 41.16 38.56 34.45 40.09 37.51 33.87 40.31 39.34 35.12 41.24 39.18 36.64 41.19 3 0 6.32-999 ?-999 ?-999 ? O2 OHA C 300 mGLU~C 73 39.04 34.58 38.85 39.91 35.07 38.77 38.23 32.49 37.87 37.20 31.88 37.62 38.31 34.01 37.74 38.91 34.45 36.40 2 0 8.31-999 ?-999 ?-999 ? O2 OHA C 300 mALA~C 74 39.34 31.87 38.28 40.10 32.49 38.47 38.41 29.92 39.51 37.73 28.91 39.33 39.40 30.41 38.44 40.81 29.96 38.77 2 0 9.89-999 ?-999 ?-999 ? O2 OHA C 300 mASN~C 75 38.32 30.66 40.60 38.92 31.46 40.60 35.91 30.41 41.38 35.14 29.57 41.81 37.39 30.29 41.69 37.75 31.02 42.99 2 0 7.23-999 ?-999 ?-999 ? O2 OHA C 300 mILE~C 76 35.50 31.45 40.64 36.22 32.11 40.42 33.77 30.43 39.26 32.69 29.84 39.39 34.13 31.58 40.20 33.85 32.95 39.50 3 0 -6.03-999 ?-999 ?-999 ? C15 OHA C 300s mALA~C 77 34.67 30.13 38.32 35.46 30.73 38.29 34.31 27.72 38.20 33.40 26.95 37.92 34.49 29.01 37.40 35.69 28.88 36.45 2 0 9.74-999 ?-999 ?-999 ? C15 OHA C 300 mTYR~C 78 35.14 27.52 39.21 35.85 28.21 39.31 33.63 26.31 40.79 32.96 25.27 40.76 35.00 26.35 40.08 36.15 26.30 41.11 3 0 10.00-999 ?-999 ?-999 ? C15 OHA C 300 mLEU~C 79 33.20 27.43 41.39 33.81 28.22 41.29 30.76 27.28 41.19 29.84 26.51 41.48 31.94 27.45 42.13 31.80 28.74 42.96 3 0 7.00-999 ?-999 ?-999 ? C9 OHA C 300 mGLU~C 80 30.80 27.94 40.04 31.60 28.51 39.89 29.65 26.34 38.65 28.60 25.71 38.73 29.70 27.79 39.10 29.81 28.76 37.92 2 0 8.62-999 ?-999 ?-999 ? C11 OHA C 300 mASP~C 81 30.78 25.78 38.25 31.59 26.37 38.31 30.42 23.39 38.86 29.80 22.39 38.57 30.80 24.39 37.78 32.15 24.02 37.17 2 0 11.15-999 ?-999 ?-999 ? O1 EDO B 301 mTHR~C 82 30.74 23.69 40.12 31.15 24.60 40.22 29.14 22.86 41.87 28.47 21.85 42.01 30.53 22.77 41.24 31.59 23.02 42.34 2 0 8.60-999 ?-999 ?-999 ? C6 OHA C 300 mPHE~C 83 28.72 24.06 42.25 29.33 24.81 42.01 26.35 24.91 42.17 25.19 24.93 42.60 27.45 24.23 42.98 27.65 25.05 44.26 3 0 -6.35-999 ?-999 ?-999 ? C3 OHA C 300s mGLY~C 84 26.70 25.49 41.03 27.64 25.29 40.74 24.56 25.59 39.72 23.51 26.20 39.51 25.76 26.32 40.26-999.99-999.99-999.99 1 0 8.75-999 ?-999 ?-999 ? C11 OHA C 300 mLYS.C 85 24.71 24.29 39.46 25.64 23.95 39.60 23.40 22.27 39.99 22.77 21.29 39.66 23.61 23.45 39.02 23.86 22.97 37.57 2 0 9.89-999 ?-999 ?-999 ? C1 OHA C 300 mASN~C 86 23.92 22.42 41.21 24.44 23.26 41.33 22.34 21.63 42.88 22.06 22.66 43.50 23.75 21.43 42.27 24.88 21.64 43.28 2 0 6.56-999 ?-999 ?-999 ? C1 OHA C 300 mPRO~C 87 21.45 20.64 42.73 21.80 19.78 42.34 19.88 21.12 44.62 18.93 21.78 45.03 20.06 20.87 43.12 19.34 19.59 42.68 3 0 7.75-999 ?-999 ?-999 ? C1 OHA C 300 mVAL~C 88 20.82 20.64 45.43 21.55 20.14 44.97 21.18 22.25 47.17 20.49 22.96 47.88 20.75 20.85 46.86 21.56 19.75 47.63 3 0 5.11-999 ?-999 ?-999 ? C1 OHA C 300 mPHE~C 89 22.30 22.70 46.62 22.83 22.02 46.12 21.54 25.04 46.31 21.21 26.00 46.99 22.67 24.10 46.78 23.96 24.43 46.03 3 0 4.03-999 ?-999 ?-999 ? C1 OHA C 300 mLEU~C 90 20.94 24.75 45.16 21.24 23.90 44.72 18.74 25.76 45.57 18.20 26.86 45.78 19.92 25.64 44.62 19.49 25.19 43.22 3 0 7.81-999 ?-999 ?-999 ? C1 OHA C 300 mGLN~C 91 18.33 24.64 46.15 18.81 23.82 45.82 17.60 25.49 48.36 16.75 26.24 48.83 17.28 24.61 47.15 17.06 23.17 47.63 2 0 8.76-999 ?-999 ?-999 ? C1 OHA C 300 mLEU~C 92 18.84 25.39 48.84 19.42 24.76 48.32 19.23 27.65 49.92 19.07 28.35 50.92 19.32 26.13 50.03 20.78 25.78 50.31 3 0 7.21-999 ?-999 ?-999 ? O2 EDO C 302 mVAL~C 93 19.39 28.14 48.70 19.41 27.46 47.97 18.29 30.09 47.72 18.30 31.23 47.24 19.52 29.57 48.47 20.79 29.81 47.67 3 0 8.77-999 ?-999 ?-999 ? C10 OHA C 300 mTHR.C 94 17.23 29.28 47.69 17.34 28.47 48.27 15.16 30.67 47.42 14.38 31.27 46.66 16.03 29.53 46.89 15.15 28.26 46.75 2 0 12.25-999 ?-999 ?-999 ? C10 OHA C 300 mTHR.C 95 15.24 30.95 48.72 15.75 30.27 49.26 15.61 33.10 49.99 15.17 34.08 50.60 14.62 32.17 49.25 13.31 31.91 50.08 2 0 13.62-999 ?-999 ?-999 ? C10 OHA C 300 mALA.C 96 16.92 32.80 49.95 17.12 31.87 49.64 18.11 34.83 49.23 17.86 34.51 48.07 17.96 33.78 50.33 19.33 33.11 50.59 2 0 10.79-999 ?-999 ?-999 ? C10 OHA C 300 mLYS^C 97 18.57 36.03 49.58 18.59 36.17 50.57 20.45 37.32 48.77 20.91 37.62 49.86 19.00 37.05 48.60 18.23 38.38 48.71 2 0 10.77-999 ?-999 ?-999 ? C12 OHA C 300 mPHE^C 98 21.19 37.19 47.68 20.66 36.98 46.85 23.00 38.57 46.88 22.37 38.80 45.84 22.64 37.35 47.70 23.28 36.14 47.01 3 0 7.54-999 ?-999 ?-999 ? C12 OHA C 300 mTHR^C 99 24.03 39.30 47.33 24.39 38.97 48.21 26.07 40.39 46.92 26.45 40.26 48.08 24.59 40.45 46.65 24.08 41.78 47.24 2 0 7.84-999 ?-999 ?-999 ? O2 EDO C 303 mTHR^C 100 26.88 40.48 45.88 26.43 40.56 44.99 28.86 41.74 45.53 28.46 42.21 44.47 28.30 40.46 46.05 28.91 39.27 45.32 2 0 -5.86-999 ?-999 ?-999 ? O3 OHA C 300s mSER^C 101 29.83 42.25 46.29 30.05 41.70 47.10 31.83 42.85 45.66 32.36 42.10 46.47 30.53 43.46 46.01 30.66 44.31 47.29 2 0 5.14-999 ?-999 ?-999 ? O2 EDO C 303 mARG^C 102 32.32 43.07 44.44 31.72 43.57 43.82 34.59 43.71 44.02 34.24 44.73 43.38 33.66 42.55 44.11 33.55 41.81 42.79 2 0 -6.07-999 ?-999 ?-999 ? O3 OHA C 300s mCYH^C 103 35.82 43.53 44.58 36.08 42.59 44.79 38.10 44.33 44.47 38.49 43.17 44.35 36.70 44.62 44.83 36.70 44.99 46.32 2 0 9.01-999 ?-999 ?-999 ? O2 OHA C 300 mLEU^C 104 38.83 45.42 44.26 38.29 46.25 44.12 40.79 45.99 45.57 40.24 46.97 46.09 40.28 45.42 44.25 40.82 46.32 43.15 3 0 7.29-999 ?-999 ?-999 ? O1 EDO D 303 mVAL^C 105 41.81 45.36 46.11 42.08 44.56 45.57 43.31 47.05 47.11 44.34 46.96 46.47 42.47 45.80 47.35 43.33 44.65 47.98 3 0 7.97-999 ?-999 ?-999 ? O1 EDO D 303 mVAL^C 106 42.85 48.19 47.61 41.96 48.08 48.06 44.65 49.57 48.59 45.77 49.98 48.32 43.57 49.47 47.52 42.60 50.68 47.69 3 0 -5.72-999 ?-999 ?-999 ? O1 EDO D 303s mMETC 107 44.33 49.19 49.82 43.39 48.87 49.92 45.01 48.19 51.93 43.86 47.85 52.17 45.32 49.26 50.90 45.24 50.66 51.58 2 0 8.62-999 ?-999 ?-999 ? C2 EDO D 303 mGLU^C 108 45.98 47.75 52.64 46.87 48.10 52.34 46.76 46.95 54.82 47.89 47.00 54.51 45.73 46.83 53.76 45.56 45.39 53.27 2 0 -7.19-999 ?-999 ?-999 ? O1 EDO C 301s mVAL.C 109 46.30 46.93 56.06 45.33 46.69 56.07 48.10 48.24 57.21 47.67 49.38 57.42 47.07 47.20 57.29 47.44 45.91 58.00 3 0 8.43-999 ?-999 ?-999 ? O1 EDO C 301 mALA.D 2 39.76 31.50 72.51 40.64 31.70 72.07 37.48 32.39 73.00 36.25 32.24 73.07 38.44 31.20 73.16 38.61 30.84 74.66 2 0 15.62-999 ?-999 ?-999 ? C1 EDO D 304 mGLU.D 3 38.06 33.58 72.78 39.06 33.58 72.80 36.78 34.79 71.08 37.56 34.68 70.14 37.27 34.77 72.52 38.04 36.05 72.87 2 0 12.50-999 ?-999 ?-999 ? C1 EDO D 304 mPRO.D 4 35.46 34.93 70.91 34.93 34.77 71.74 35.48 36.53 69.02 35.67 37.51 69.75 34.86 35.28 69.62 33.43 35.57 70.00 3 0 13.77-999 ?-999 ?-999 ? C1 EDO D 304 mLYS.D 5 35.82 36.49 67.74 35.68 35.59 67.32 35.20 38.39 66.35 34.13 37.85 66.14 36.35 37.63 66.99 37.35 37.19 65.91 2 0 12.17-999 ?-999 ?-999 ? O3 BOHA D 300 mPHE^D 6 35.42 39.65 66.05 36.35 39.96 66.26 34.99 41.25 64.28 36.19 41.57 64.27 34.42 40.52 65.46 33.98 41.56 66.49 3 0 8.91-999 ?-999 ?-999 ? O3 BOHA D 300 mTHR^D 7 34.16 41.54 63.29 33.21 41.25 63.42 33.60 43.20 61.69 32.41 42.90 61.72 34.64 42.24 62.12 34.95 41.28 60.92 2 0 6.99-999 ?-999 ?-999 ? O3 BOHA D 300 mSER^D 8 34.07 44.37 61.27 35.06 44.46 61.29 33.51 45.75 59.35 34.67 45.69 58.95 33.17 45.42 60.82 33.32 46.62 61.76 2 0 -4.63-999 ?-999 ?-999 ? O2 BOHA D 300s mPHE^D 9 32.47 45.98 58.54 31.59 45.92 59.01 31.93 47.64 56.88 30.72 47.77 57.04 32.60 46.30 57.11 31.90 45.25 56.23 3 0 5.10-999 ?-999 ?-999 ? O1 EDO C 303 mTHR^D 10 32.71 48.65 56.51 33.68 48.43 56.45 32.15 50.25 54.74 33.18 50.26 54.11 32.16 49.95 56.22 32.85 51.04 57.03 2 0 -5.20-999 ?-999 ?-999 ? C14AOHA D 300s mTHR^D 11 30.96 50.47 54.18 30.17 50.34 54.79 30.74 52.39 52.69 29.84 52.99 53.29 30.85 50.86 52.78 29.72 50.10 52.02 2 0 4.98-999 ?-999 ?-999 ? O2 EDO D 302 mALA^D 12 31.70 53.01 51.99 32.41 52.39 51.65 31.48 54.74 50.27 32.24 54.29 49.39 31.73 54.44 51.75 33.03 55.05 52.21 2 0 8.07-999 ?-999 ?-999 ? C10 OHA D 300 mASP^D 13 30.40 55.46 50.02 29.89 55.71 50.84 30.09 57.38 48.44 29.56 58.17 49.21 29.99 55.86 48.68 28.57 55.37 48.44 2 0 9.91-999 ?-999 ?-999 ? O2 EDO D 302 mPHE^D 14 30.77 57.76 47.37 31.05 57.00 46.79 30.41 59.64 45.80 30.11 58.84 44.92 31.10 59.15 47.07 32.62 59.23 46.90 3 0 11.58-999 ?-999 ?-999 ? C1 EDO D 303 mILE.D 15 30.17 60.95 45.71 30.56 61.48 46.46 30.25 61.48 43.36 29.71 61.31 42.26 29.41 61.55 44.61 29.00 63.03 44.87 3 0 13.93-999 ?-999 ?-999 ? C1 EDO D 303 mASN~D 16 31.56 61.58 43.52 31.86 61.64 44.47 33.87 61.10 42.71 34.19 60.85 43.87 32.46 61.59 42.37 32.50 63.00 41.74 2 0 11.71-999 ?-999 ?-999 ? C1 EDO D 303 mASP~D 17 34.71 61.01 41.69 34.34 61.31 40.81 36.92 61.48 42.76 37.72 61.06 43.56 36.06 60.53 41.89 36.71 60.33 40.53 2 0 8.54-999 ?-999 ?-999 ? O2 EDO D 303 mVAL~D 18 36.74 62.79 42.58 36.07 63.03 41.88 37.26 63.60 44.89 38.22 63.57 45.69 37.50 63.78 43.38 37.20 65.22 42.89 3 0 9.79-999 ?-999 ?-999 ? O2 EDO D 303 mASP~D 19 36.00 63.44 45.28 35.33 63.40 44.54 36.19 62.02 47.28 36.61 61.97 48.44 35.65 63.33 46.69 34.13 63.33 46.88 2 0 10.95-999 ?-999 ?-999 ? O2 EDO D 303 mMETD 20 36.15 60.96 46.47 35.73 61.14 45.58 38.15 59.71 47.09 38.66 59.19 48.09 36.67 59.66 46.87 36.38 58.57 45.80 2 0 7.71-999 ?-999 ?-999 ? C1 EDO D 303 mGLU~D 21 38.86 60.26 46.12 38.30 60.64 45.38 40.86 61.17 47.28 41.84 60.80 47.92 40.33 60.32 46.14 40.86 60.85 44.80 2 0 -5.89-999 ?-999 ?-999 ? O2 EDO D 303s mLEU~D 22 40.19 62.28 47.57 39.49 62.51 46.89 40.37 62.23 50.06 41.26 62.26 50.90 40.49 63.08 48.78 39.56 64.29 48.90 3 0 8.57-999 ?-999 ?-999 ? C1 OHA D 300 mPHE~D 23 39.27 61.50 50.21 38.58 61.62 49.49 40.22 59.58 51.38 40.90 59.45 52.41 39.11 60.60 51.32 37.78 59.88 51.29 3 0 6.24-999 ?-999 ?-999 ? C1 OHA D 300 mILE~D 24 40.45 58.86 50.28 39.86 59.10 49.50 42.84 58.35 50.59 43.54 57.79 51.44 41.47 57.80 50.24 41.56 57.09 48.86 3 0 -6.79-999 ?-999 ?-999 ? C2 EDO D 303s mASP~D 25 43.23 59.44 49.94 42.55 59.81 49.30 44.74 60.44 51.63 45.81 60.23 52.20 44.55 60.03 50.16 44.77 61.24 49.24 2 0 7.94-999 ?-999 ?-999 ? C2 OHA D 300 mALA~D 26 43.69 60.99 52.24 42.87 61.08 51.67 43.89 60.23 54.57 44.64 60.29 55.56 43.74 61.41 53.61 42.51 62.23 53.94 2 0 4.43-999 ?-999 ?-999 ? C2 OHA D 300 mVAL~D 27 43.15 59.15 54.30 42.51 59.28 53.54 44.70 57.33 55.02 45.28 56.95 56.04 43.28 57.90 55.06 42.26 56.86 54.54 3 0 -3.68-999 ?-999 ?-999 ? C4 OHA D 300s mGLU~D 28 45.28 57.26 53.83 44.72 57.61 53.08 47.66 57.55 54.38 48.55 57.05 55.06 46.62 56.71 53.69 46.97 56.60 52.20 2 0 7.12-999 ?-999 ?-999 ? C4 OHA D 300 mLYS~D 29 47.57 58.85 54.14 46.81 59.11 53.54 48.51 59.73 56.22 49.55 59.81 56.84 48.50 59.80 54.69 48.13 61.22 54.20 2 0 7.74-999 ?-999 ?-999 ? C2 OHA D 300 mTHR~D 30 47.35 59.56 56.82 46.58 59.37 56.21 47.46 58.30 58.94 47.45 58.23 60.18 47.27 59.65 58.27 45.93 60.27 58.74 2 0 -5.93-999 ?-999 ?-999 ? C4 OHA D 300s mALA~D 31 47.68 57.25 58.16 47.87 57.47 57.20 48.64 55.63 59.81 48.32 54.94 60.78 47.63 55.89 58.69 47.74 54.86 57.59 2 0 6.82-999 ?-999 ?-999 ? C4 OHA D 300 mPRO~D 32 49.85 56.20 59.70 50.04 56.74 58.89 50.33 56.30 62.17 50.88 55.76 63.13 50.81 55.99 60.76 51.96 56.93 60.37 3 0 10.11-999 ?-999 ?-999 ? C4 OHA D 300 mVAL~D 33 49.37 57.22 62.29 49.14 57.69 61.44 47.56 56.62 63.89 47.57 55.92 64.90 48.74 57.51 63.58 48.30 59.00 63.72 3 0 9.19-999 ?-999 ?-999 ? C4 OHA D 300 mTRP~D 34 46.55 56.57 63.03 46.69 57.03 62.16 45.54 54.34 63.42 44.88 53.64 64.18 45.35 55.85 63.43 44.11 56.29 62.61 3 0 6.50-999 ?-999 ?-999 ? C6 OHA D 300 mVAL~D 35 46.42 53.82 62.56 46.86 54.47 61.95 47.34 51.96 63.89 46.95 50.98 64.49 46.65 52.37 62.58 47.42 51.86 61.31 3 0 7.84-999 ?-999 ?-999 ? O1 OHA D 300 mLYS~D 36 48.35 52.70 64.32 48.61 53.46 63.72 48.04 52.43 66.72 48.04 51.53 67.57 49.02 52.42 65.57 50.10 53.46 65.78 2 0 11.28-999 ?-999 ?-999 ? O1 OHA D 300 mGLU~D 37 47.18 53.45 66.76 47.27 54.11 66.01 45.23 52.41 67.85 44.98 51.84 68.89 46.19 53.58 67.83 45.40 54.87 67.69 2 0 8.61-999 ?-999 ?-999 ? O1 EDO D 301 mMETD 38 44.66 52.08 66.70 44.93 52.65 65.93 44.36 49.60 66.90 43.77 48.74 67.54 43.73 50.96 66.62 43.05 50.98 65.26 2 0 8.08-999 ?-999 ?-999 ? O1 EDO D 301 mLYS~D 39 45.56 49.35 66.39 45.93 50.07 65.80 46.55 47.98 68.24 46.55 46.88 68.79 46.24 48.10 66.71 47.53 47.96 65.89 2 0 8.36-999 ?-999 ?-999 ? O2 EDO D 304 mSER~D 40 46.84 49.08 68.91 46.92 49.89 68.33 45.75 48.66 71.11 45.83 48.19 72.24 47.02 49.07 70.37 47.49 50.44 70.89 2 0 6.14-999 ?-999 ?-999 ? O2 EDO D 304 mARG~D 41 44.60 48.83 70.45 44.72 49.22 69.53 42.74 47.15 70.46 41.58 46.85 70.67 43.30 48.47 70.99 42.32 49.61 70.68 2 0 3.42-999 ?-999 ?-999 ? O2 EDO D 304s mGLY.D 42 43.56 46.37 69.74 44.46 46.77 69.58 42.62 44.92 67.81 42.02 43.90 67.47 43.17 45.06 69.23-999.99-999.99-999.99 1 0 5.49-999 ?-999 ?-999 ? O2 EDO D 304 mLEU^D 43 42.82 45.93 66.99 43.12 46.78 67.43 43.72 44.82 65.04 44.90 45.08 65.25 42.62 45.79 65.55 42.73 47.12 64.81 3 0 8.60-999 ?-999 ?-999 ? O3 BOHA D 300 mLEU^D 44 43.29 43.72 64.43 42.30 43.61 64.43 44.58 43.22 62.47 45.76 43.18 62.15 44.18 42.76 63.84 43.52 41.38 63.73 3 0 10.64-999 ?-999 ?-999 ? O1 EDO C 301 mLYS^D 45 43.63 43.68 61.67 42.73 43.76 62.11 42.88 45.02 59.75 41.73 45.00 60.15 43.90 44.03 60.27 43.88 42.77 59.40 2 0 -8.05-999 ?-999 ?-999 ? O1 EDO C 301s mPHE^D 46 43.33 45.92 58.89 44.32 45.93 58.81 42.70 46.63 56.63 43.80 46.39 56.22 42.43 46.81 58.14 42.66 48.24 58.57 3 0 8.13-999 ?-999 ?-999 ? O1 OHA D 300 mSER^D 47 41.66 46.69 55.82 40.77 46.69 56.27 40.89 47.73 53.81 39.81 47.96 54.37 41.85 46.75 54.40 41.70 45.37 53.76 2 0 8.15-999 ?-999 ?-999 ? O1 EDO C 301 mMETD 48 41.27 48.35 52.69 42.22 48.16 52.42 40.30 48.71 50.48 41.33 48.51 49.84 40.35 49.22 51.92 40.77 50.70 51.99 2 0 8.93-999 ?-999 ?-999 ? C1 EDO D 303 mASN^D 49 39.07 48.47 50.01 38.35 48.88 50.57 37.88 48.49 47.88 36.79 48.91 48.28 38.80 47.70 48.79 38.17 46.34 49.16 2 0 7.56-999 ?-999 ?-999 ? O1 EDO D 303 mARG^D 50 38.31 48.71 46.65 39.19 48.29 46.44 36.56 48.62 44.96 36.98 47.60 44.40 37.54 49.53 45.70 38.50 50.23 44.72 2 0 -5.15-999 ?-999 ?-999 ? O1 EDO D 303s mVAL^D 51 35.28 48.98 44.96 35.10 49.84 45.44 34.28 48.40 42.82 34.24 49.54 42.35 34.24 48.18 44.33 32.86 48.56 44.84 3 0 8.14-999 ?-999 ?-999 ? O1 EDO D 303 mTRP.D 52 34.35 47.31 42.08 34.33 46.45 42.59 33.27 46.81 39.85 33.15 47.05 38.64 34.46 47.39 40.63 35.80 46.80 40.17 3 0 8.87-999 ?-999 ?-999 ? O1 EDO D 303 mASN.D 53 32.39 46.07 40.51 32.57 46.00 41.49 29.91 46.07 40.02 28.86 45.44 39.78 31.27 45.43 39.80 31.20 43.94 40.14 2 0 9.66-999 ?-999 ?-999 ? O3 OHA C 300 mLYS.D 54 29.90 47.33 40.44 30.80 47.74 40.54 28.40 49.23 39.83 27.67 50.15 40.20 28.63 48.01 40.73 28.54 48.36 42.25 2 0 10.88-999 ?-999 ?-999 ? O2 EDO C 303 mGLY.D 55 29.01 49.23 38.65 29.58 48.43 38.49 29.76 51.48 37.92 30.76 51.37 38.62 28.84 50.29 37.69-999.99-999.99-999.99 1 0 12.66-999 ?-999 ?-999 ? C1 EDO A 301 mGLU.D 56 29.39 52.61 37.35 28.51 52.56 36.89 29.96 54.58 38.71 29.46 55.70 38.74 30.21 53.83 37.41 29.92 54.72 36.19 2 0 12.46-999 ?-999 ?-999 ? O1 EDO D 303 mVAL.D 57 30.34 53.92 39.81 30.75 53.02 39.62 31.58 54.60 41.80 32.59 54.14 41.24 30.20 54.44 41.17 29.28 53.53 42.04 3 0 11.20-999 ?-999 ?-999 ? O1 EDO D 303 mPHE^D 58 31.64 55.29 42.94 30.75 55.51 43.34 32.77 55.23 44.96 32.31 55.98 45.82 32.91 55.67 43.53 33.14 57.20 43.37 3 0 8.34-999 ?-999 ?-999 ? C1 EDO D 303 mARG^D 59 33.14 53.97 45.17 33.70 53.57 44.44 33.87 52.32 46.85 34.47 51.60 46.05 32.76 53.25 46.37 31.48 52.47 46.07 2 0 8.52-999 ?-999 ?-999 ? C1 EDO D 303 mVAL^D 60 34.16 52.36 48.16 33.66 53.06 48.66 34.46 50.70 49.95 33.49 51.17 50.56 35.11 51.46 48.80 36.38 52.18 49.32 3 0 7.79-999 ?-999 ?-999 ? C1 EDO D 303 mVAL^D 61 34.98 49.50 50.23 35.66 49.17 49.57 35.80 48.71 52.29 36.87 48.34 51.87 34.59 48.75 51.40 34.11 47.32 51.09 3 0 5.83-999 ?-999 ?-999 ? C2 EDO C 303 mMETD 62 35.60 49.10 53.54 34.68 49.41 53.76 36.36 47.98 55.53 35.24 47.91 56.03 36.68 49.06 54.49 36.89 50.43 55.11 2 0 7.18-999 ?-999 ?-999 ? C12AOHA D 300 mTHR^D 63 37.35 47.13 55.80 38.20 47.36 55.32 38.10 46.21 57.94 39.28 46.51 57.83 37.22 45.99 56.71 37.60 44.63 56.04 2 0 7.57-999 ?-999 ?-999 ? O3 BOHA D 300 mTYR^D 64 37.53 46.02 59.11 36.56 45.79 59.04 38.08 44.83 61.12 36.97 44.47 61.51 38.27 46.14 60.38 37.69 47.28 61.24 3 0 -5.24-999 ?-999 ?-999 ? O3 BOHA D 300s mGLU^D 65 39.16 44.10 61.32 40.01 44.51 60.97 39.64 43.00 63.39 40.77 43.43 63.55 39.08 42.83 61.99 39.90 41.78 61.24 2 0 7.59-999 ?-999 ?-999 ? O3 BOHA D 300 mTYR^D 66 38.82 42.60 64.36 37.96 42.21 64.02 39.31 41.37 66.42 38.62 40.40 66.11 39.12 42.72 65.75 37.98 43.47 66.45 3 0 -8.00-999 ?-999 ?-999 ? O3 BOHA D 300s mLYS.D 67 40.19 41.38 67.42 40.55 42.29 67.59 39.42 39.68 69.03 39.19 38.48 69.14 40.61 40.21 68.21 41.74 40.69 69.14 2 0 9.44-999 ?-999 ?-999 ? C1 EDO D 304 mASP~D 68 38.65 40.59 69.59 38.85 41.53 69.32 36.62 41.34 70.78 36.80 42.42 70.21 37.58 40.19 70.54 38.21 39.74 71.87 2 0 8.40-999 ?-999 ?-999 ? C1 EDO D 304 mARG~D 69 35.62 41.11 71.62 35.62 40.20 72.05 35.17 43.40 72.52 34.76 44.49 72.14 34.61 42.13 71.88 33.47 41.56 72.75 2 0 8.06-999 ?-999 ?-999 ? C1 EDO D 304 mALA~D 70 36.12 43.26 73.45 36.38 42.31 73.64 37.43 45.32 73.10 37.32 46.55 73.18 36.71 44.41 74.11 37.65 43.96 75.22 2 0 4.46-999 ?-999 ?-999 ? C1 EDO D 304 mSER~D 71 38.17 44.70 72.19 38.17 43.71 72.30 37.96 46.11 70.18 38.24 47.24 69.80 38.90 45.39 71.13 39.74 44.41 70.33 2 0 4.33-999 ?-999 ?-999 ? C2 EDO D 304 mPHE~D 72 36.85 45.47 69.83 36.79 44.54 70.19 35.29 47.36 69.67 35.33 48.44 69.07 35.82 46.10 69.00 34.67 45.12 68.71 3 0 -6.56-999 ?-999 ?-999 ? O3 BOHA D 300s mGLU~D 73 34.83 47.23 70.91 34.85 46.30 71.27 35.34 49.52 71.77 34.97 50.69 71.59 34.33 48.38 71.68 33.86 47.98 73.11 2 0 7.09-999 ?-999 ?-999 ? O1 EDO D 301 mALA~D 74 36.59 49.17 72.06 36.71 48.18 72.18 37.92 50.92 70.87 38.15 52.12 70.89 37.68 50.15 72.18 38.97 49.47 72.61 2 0 3.58-999 ?-999 ?-999 ? O1 EDO D 301s mASN~D 75 37.88 50.21 69.75 37.74 49.23 69.89 36.85 51.60 67.89 37.03 52.62 67.20 38.03 50.83 68.44 38.51 49.81 67.44 2 0 5.35-999 ?-999 ?-999 ? O1 EDO D 301 mILE~D 76 35.65 51.17 68.24 35.62 50.32 68.75 34.54 53.31 68.54 34.21 54.34 67.94 34.48 51.96 67.84 33.18 51.29 68.19 3 0 5.23-999 ?-999 ?-999 ? C16BOHA D 300 mALA~D 77 34.96 53.29 69.80 35.20 52.38 70.14 36.17 55.39 70.07 35.95 56.58 69.95 35.07 54.49 70.61 35.30 54.13 72.08 2 0 -4.27-999 ?-999 ?-999 ? C1 EDO D 301s mTYR~D 78 37.34 54.82 69.77 37.41 53.85 70.02 37.97 56.19 67.84 38.24 57.36 67.61 38.42 55.54 69.14 39.63 54.62 68.86 3 0 4.49-999 ?-999 ?-999 ? C1 EDO D 301 mLEU~D 79 37.29 55.43 66.99 37.12 54.50 67.30 35.87 57.12 65.84 36.02 58.13 65.15 36.84 55.96 65.69 36.27 54.85 64.81 3 0 -6.33-999 ?-999 ?-999 ? C9 OHA D 300s mGLU~D 80 34.89 56.99 66.74 34.85 56.09 67.16 34.68 59.29 67.57 34.43 60.38 67.08 33.98 58.06 67.06 32.98 57.63 68.10 2 0 7.55-999 ?-999 ?-999 ? O2 AOHA D 300 mASP~D 81 35.54 59.12 68.56 35.70 58.17 68.83 37.10 60.97 68.21 37.24 62.19 68.27 36.18 60.25 69.18 36.98 59.82 70.42 2 0 7.18-999 ?-999 ?-999 ? O2 EDO D 301 mTHR~D 82 37.75 60.24 67.32 37.47 59.28 67.33 38.13 61.34 65.15 38.57 62.36 64.62 38.76 60.80 66.42 39.80 59.70 66.10 2 0 8.33-999 ?-999 ?-999 ? C3 OHA D 300 mPHE~D 83 37.07 60.69 64.68 36.72 59.99 65.31 35.00 61.24 63.38 34.51 62.30 62.92 36.50 60.99 63.37 36.78 59.86 62.40 3 0 -6.32-999 ?-999 ?-999 ? C9 OHA D 300s mGLY.D 84 34.27 60.26 63.87 34.81 59.53 64.30 32.14 61.43 64.44 31.02 61.79 64.07 32.82 60.27 63.78-999.99-999.99-999.99 1 0 6.82-999 ?-999 ?-999 ? C11 OHA D 300 mLYS.D 85 32.79 62.02 65.44 33.69 61.61 65.64 33.05 64.43 65.90 32.76 65.45 66.50 32.25 63.15 66.16 32.20 62.85 67.67 2 0 10.58-999 ?-999 ?-999 ? C11 OHA D 300 mASN~D 86 34.05 64.36 65.03 34.15 63.47 64.59 34.31 66.29 63.58 34.26 65.80 62.44 34.90 65.50 64.75 36.31 65.00 64.45 2 0 9.75-999 ?-999 ?-999 ? C1 OHA D 300 mPRO~D 87 33.82 67.52 63.83 33.99 67.90 64.74 33.94 68.57 61.55 33.43 68.67 60.46 33.08 68.19 62.76 32.49 69.41 63.45 3 0 -10.83-999 ?-999 ?-999 ? C1 OHA D 300s mVAL~D 88 35.24 68.77 61.75 35.53 68.70 62.70 36.26 67.82 59.73 36.13 67.97 58.51 36.13 69.05 60.64 37.48 69.63 61.12 3 0 8.71-999 ?-999 ?-999 ? C1 OHA D 300 mPHE~D 89 36.48 66.64 60.31 36.56 66.68 61.30 35.24 65.04 58.85 35.24 64.54 57.73 36.58 65.42 59.51 37.15 64.25 60.34 3 0 -5.38-999 ?-999 ?-999 ? C1 OHA D 300s mLEU~D 90 34.11 65.33 59.51 34.24 65.70 60.42 32.55 65.99 57.68 31.87 65.58 56.74 32.80 65.10 58.90 31.70 65.31 59.94 3 0 8.13-999 ?-999 ?-999 ? C1 OHA D 300 mGLN~D 91 33.06 67.21 57.71 33.54 67.44 58.56 33.73 67.64 55.36 33.34 67.87 54.22 32.93 68.13 56.59 33.38 69.54 57.00 2 0 9.45-999 ?-999 ?-999 ? C1 OHA D 300 mLEU~D 92 34.85 66.99 55.62 35.07 66.93 56.60 34.90 65.39 53.74 35.13 65.29 52.51 35.68 66.41 54.58 36.92 65.75 55.20 3 0 -6.79-999 ?-999 ?-999 ? C1 OHA D 300s mVAL~D 93 33.97 64.68 54.38 33.86 64.93 55.34 31.69 63.89 53.66 30.88 62.96 53.54 33.19 63.61 53.71 33.44 62.24 54.39 3 0 7.99-999 ?-999 ?-999 ? C1 OHA D 300 mTHR.D 94 31.33 65.16 53.72 32.07 65.82 53.56 28.93 65.03 53.00 27.81 64.74 53.39 29.96 65.55 54.01 29.85 67.10 54.19 2 0 11.27-999 ?-999 ?-999 ? C1 OHA D 300 mTHR.D 95 29.29 64.90 51.73 30.24 65.18 51.53 28.46 62.86 50.48 27.70 62.29 49.69 28.35 64.40 50.73 28.52 65.15 49.40 2 0 13.72-999 ?-999 ?-999 ? C1 OHA D 300 mALA.D 96 29.42 62.21 51.15 29.99 62.81 51.71 28.55 60.10 51.95 28.01 60.73 52.87 29.60 60.77 51.07 30.98 60.39 51.53 2 0 11.00-999 ?-999 ?-999 ? C10 OHA D 300 mLYS^D 97 28.24 58.83 51.66 28.70 58.49 50.84 28.13 56.84 53.00 28.75 56.11 52.23 27.32 58.03 52.47 26.12 57.55 51.65 2 0 9.96-999 ?-999 ?-999 ? O2 EDO D 302 mPHE^D 98 28.14 56.67 54.31 27.64 57.39 54.80 27.74 54.66 55.61 26.88 55.16 56.33 28.80 55.56 54.97 29.72 56.04 56.08 3 0 7.50-999 ?-999 ?-999 ? C11 OHA D 300 mTHR^D 99 27.86 53.36 55.37 28.61 53.14 54.76 27.88 51.24 56.56 28.86 50.82 55.93 26.97 52.34 55.96 25.99 51.76 54.92 2 0 -4.38-999 ?-999 ?-999 ? C2 EDO D 302s mTHR^D 100 27.58 50.80 57.78 26.75 51.20 58.18 27.64 48.54 58.90 26.57 48.61 59.47 28.40 49.81 58.47 29.17 50.43 59.67 2 0 3.87-999 ?-999 ?-999 ? C2 EDO D 302s mSER^D 101 28.23 47.38 58.60 29.03 47.48 58.01 28.77 45.51 60.11 29.92 45.21 59.79 27.78 46.08 59.08 27.69 45.09 57.93 2 0 -4.17-999 ?-999 ?-999 ? C2 EDO D 302s mARG^D 102 28.29 45.40 61.34 27.34 45.70 61.42 28.73 43.43 62.66 27.55 43.07 62.76 29.06 44.89 62.47 28.71 45.67 63.74 2 0 -5.66-999 ?-999 ?-999 ? O3 AOHA D 300s mCYH^D 103 29.77 42.60 62.70 30.65 43.05 62.80 30.44 40.39 63.64 31.55 40.79 64.05 29.64 41.16 62.62 30.06 40.64 61.24 2 0 8.72-999 ?-999 ?-999 ? O2 BOHA D 300 mLEU^D 104 29.89 39.24 64.00 28.92 39.19 63.75 31.22 37.20 63.67 30.52 36.75 62.78 30.61 38.17 64.69 29.60 37.41 65.57 3 0 11.37-999 ?-999 ?-999 ? O2 BOHA D 300 mVAL^D 105 32.51 36.89 63.80 32.99 37.37 64.53 32.67 34.50 63.33 32.86 34.05 64.47 33.16 35.92 62.94 34.71 35.99 62.99 3 0 13.05-999 ?-999 ?-999 ? C1 EDO C 303 mVAL^D 106 31.95 33.87 62.42 31.80 34.44 61.61 32.39 31.40 62.08 32.42 30.32 62.63 31.43 32.48 62.55 30.09 32.31 61.75 3 0 13.88-999 ?-999 ?-999 ? O1 OHA C 300 mMETD 107 33.20 31.71 61.07 33.15 32.66 60.78 35.13 31.45 59.66 34.78 32.39 58.97 34.08 30.73 60.46 33.28 29.83 59.52 2 0 11.81-999 ?-999 ?-999 ? O1 OHA C 300 mGLU^D 108 36.38 31.00 59.74 36.54 30.29 60.42 38.37 30.41 58.61 38.56 29.53 59.44 37.42 31.52 58.92 38.13 32.70 59.58 2 0 10.05-999 ?-999 ?-999 ? O2 EDO C 301 mVAL.D 109 38.93 30.43 57.40 38.62 31.21 56.85 40.88 30.08 56.00 42.03 29.64 55.79 39.89 29.41 56.94 39.21 28.23 56.17 3 0 9.43-999 ?-999 ?-999 ? O2 EDO C 301