HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-JUN-09 3HRG COMPND UNCHARACTERIZED PROTEIN BT_3980 WITH ACTIN-LIKE ATP COMPND 3 FOLD; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 GENE: BT_3980, NP_812891.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 71 18 HET MSE A 79 8 HET MSE A 107 13 HET MSE A 162 8 HET MSE A 190 16 HET MSE A 228 8 HET MSE A 241 8 HET MSE A 249 8 HET UNL A 257 10 HET EDO A 258 4 HET PEG A 259 5 SITE 1 AC1 11 THR A 18 LEU A 47 SER A 74 LYS A 75 SITE 1 AC2 8 TYR A 65 VAL A 68 TYR A 134 PRO A 135 SITE 1 AC3 8 TYR A 95 HIS A 96 ASN A 97 HIS A 98 mGLY.A 0 37.89 38.22 8.14 37.19 38.92 8.04 40.21 37.70 8.98 40.78 37.06 9.86 38.96 37.16 8.29-999.99-999.99-999.99 1 0 22.10-999 ?-999 ?-999 ? O2 EDO A 258 mMETA 1 40.58 38.90 8.54 39.98 39.19 7.79 41.96 39.73 10.51 41.10 39.78 11.37 41.69 39.74 9.00 41.46 41.21 8.61 2 0 20.49-999 ?-999 ?-999 ? O2 EDO A 258 mILE.A 2 43.25 39.64 10.76 43.82 39.65 9.94 43.93 40.90 12.76 44.49 41.83 12.18 43.79 39.53 12.09 45.18 38.86 12.04 3 0 16.96-999 ?-999 ?-999 ? O2 EDO A 258 mASP~A 3 43.37 41.03 13.96 42.83 40.24 14.26 44.78 41.88 15.57 44.73 41.08 16.50 43.53 42.21 14.76 42.32 42.48 15.66 2 0 16.78-999 ?-999 ?-999 ? O2 EDO A 258 mPHE~A 4 45.92 42.46 15.20 45.84 43.10 14.43 47.25 42.59 17.35 48.07 42.04 18.12 47.18 42.15 15.89 48.40 42.64 15.11 3 0 14.01-999 ?-999 ?-999 ? O2 EDO A 258 mTHR~A 5 46.39 43.51 17.76 45.79 43.88 17.04 45.75 42.81 20.04 45.88 42.88 21.25 46.35 43.92 19.17 45.64 45.26 19.43 2 0 14.32-999 ?-999 ?-999 ? O2 EDO A 258 mLYS~A 6 45.13 41.78 19.42 45.07 41.88 18.42 45.55 39.42 20.06 45.16 38.29 20.43 44.59 40.63 20.15 43.20 40.26 19.61 2 0 12.90-999 ?-999 ?-999 ? O2 EDO A 258 mSER~A 7 46.79 39.63 19.61 46.99 40.59 19.40 47.96 37.65 20.66 48.20 36.44 20.50 47.75 38.54 19.43 49.12 39.07 18.98 2 0 9.61-999 ?-999 ?-999 ? O2 EDO A 258 mLYS~A 8 47.85 38.22 21.87 47.64 39.20 21.83 46.97 36.35 23.32 47.15 35.50 24.19 48.01 37.46 23.12 48.06 38.38 24.35 2 0 7.80-999 ?-999 ?-999 ? O2 EDO A 258 mGLN~A 9 45.88 36.39 22.54 45.81 37.21 21.98 45.10 34.27 21.42 44.40 33.25 21.40 44.91 35.29 22.55 43.50 35.87 22.42 2 0 9.75-999 ?-999 ?-999 ? O2 EDO A 258 mTYR.A 10 46.03 34.53 20.51 46.61 35.32 20.73 47.42 32.85 19.29 48.35 33.04 20.08 46.18 33.75 19.31 46.17 34.64 18.07 3 0 9.22-999 ?-999 ?-999 ? O2 EDO A 258 mTHR^A 11 47.38 31.89 18.38 46.56 31.91 17.81 49.17 31.17 16.93 48.54 31.28 15.89 48.43 30.90 18.23 47.86 29.46 18.25 2 0 8.19-999 ?-999 ?-999 ? O2 EDO A 258 mLEU^A 12 50.48 31.31 17.01 50.83 31.28 17.95 51.94 30.12 15.51 52.52 29.50 16.38 51.34 31.48 15.84 52.49 32.41 16.16 3 0 8.20-999 ?-999 ?-999 ? C2 EDO A 258 mSER^A 13 51.85 29.69 14.26 51.34 30.30 13.66 53.46 28.76 12.75 53.15 29.56 11.84 52.46 28.42 13.83 51.45 27.40 13.36 2 0 10.24-999 ?-999 ?-999 ? C2 EDO A 258 mILE^A 14 54.65 28.21 12.89 54.71 27.59 13.68 56.28 27.17 11.44 56.61 26.26 12.21 55.77 28.46 12.02 56.96 29.09 12.80 3 0 11.59-999 ?-999 ?-999 ? C2 EDO A 258 mARG^A 15 56.36 27.09 10.10 56.03 27.88 9.60 58.23 26.29 8.82 58.28 27.23 8.01 56.90 25.90 9.46 55.95 25.36 8.41 2 0 12.04-999 ?-999 ?-999 ? O4 UNL A 257 mLEU^A 16 59.29 25.57 9.19 59.08 24.85 9.86 61.06 24.68 7.75 60.93 23.49 8.06 60.63 25.80 8.69 61.66 25.92 9.82 3 0 9.14-999 ?-999 ?-999 ? O4 UNL A 257 mSER.A 17 61.52 25.06 6.58 61.47 26.04 6.41 63.02 24.82 4.72 63.06 26.05 4.65 62.04 24.10 5.63 60.93 23.48 4.79 2 0 6.14-999 ?-999 ?-999 ? O4 UNL A 257 mTHR.A 18 63.80 24.03 4.00 63.69 23.05 4.17 64.01 25.18 1.81 64.60 25.95 1.09 64.74 24.59 3.05 65.74 23.53 2.60 2 0 -5.59-999 ?-999 ?-999 ? O4 UNL A 257s mASP.A 19 62.76 24.79 1.56 62.38 24.14 2.21 61.14 26.51 0.78 60.27 26.87 0.00 62.04 25.31 0.41 61.23 24.18 -0.22 2 0 8.34-999 ?-999 ?-999 ? O4 UNL A 257 mGLY.A 20 61.30 27.08 1.99 61.96 26.61 2.58 59.99 28.21 3.80 59.87 27.14 4.37 60.57 28.29 2.39-999.99-999.99-999.99 1 0 10.65-999 ?-999 ?-999 ? O4 UNL A 257 mPHE^A 21 59.65 29.36 4.37 59.86 30.17 3.83 57.58 29.85 5.55 57.29 30.78 4.77 59.04 29.39 5.68 59.75 30.32 6.66 3 0 12.14-999 ?-999 ?-999 ? O4 UNL A 257 mSER^A 22 56.69 29.23 6.34 57.10 28.52 6.92 54.86 29.89 7.75 55.33 29.29 8.71 55.26 29.53 6.36 54.42 28.31 5.95 2 0 14.78-999 ?-999 ?-999 ? O4 UNL A 257 mPHE^A 23 53.96 30.84 7.87 53.62 31.19 6.99 51.95 31.42 9.10 51.38 31.86 8.10 53.49 31.33 9.13 54.03 32.73 9.37 3 0 14.06-999 ?-999 ?-999 ? C2 EDO A 258 mSER^A 24 51.28 31.02 10.18 51.85 30.61 10.90 49.45 31.57 11.67 50.11 31.20 12.64 49.84 31.18 10.25 49.09 29.94 9.82 2 0 13.91-999 ?-999 ?-999 ? C2 EDO A 258 mILE^A 25 48.37 32.32 11.76 47.96 32.52 10.87 46.43 32.19 13.14 45.63 32.29 12.21 47.82 32.80 13.02 47.84 34.36 13.07 3 0 12.42-999 ?-999 ?-999 ? O2 EDO A 258 mTYR^A 26 46.18 31.50 14.25 46.96 31.47 14.88 44.26 31.57 15.74 44.89 31.80 16.78 44.93 30.85 14.57 45.15 29.37 14.91 3 0 13.17-999 ?-999 ?-999 ? O2 EDO A 258 mASN^A 27 42.99 31.91 15.54 42.66 31.64 14.64 41.17 31.57 17.07 40.28 31.16 16.36 42.13 32.60 16.50 41.37 33.74 15.81 2 0 14.08-999 ?-999 ?-999 ? O2 EDO A 258 mPRO.A 28 41.35 31.15 18.34 42.14 31.53 18.83 39.08 30.80 19.37 38.12 30.08 19.58 40.39 30.17 18.90 41.11 29.63 20.14 3 0 14.92-999 ?-999 ?-999 ? O2 EDO A 258 mILE.A 29 39.06 32.12 19.55 39.92 32.58 19.31 36.77 32.78 18.99 35.65 32.37 19.31 37.88 32.83 20.04 38.18 34.32 20.45 3 0 16.80-999 ?-999 ?-999 ? O2 EDO A 258 mASN.A 30 37.10 33.22 17.78 38.04 33.56 17.73 36.32 31.91 15.80 35.53 31.69 14.88 36.20 33.20 16.62 36.47 34.40 15.69 2 0 19.39-999 ?-999 ?-999 ? O2 EDO A 258 mASP.A 31 37.30 31.07 16.13 37.82 31.39 16.92 37.89 29.95 13.91 37.05 29.58 13.08 37.62 29.81 15.42 36.55 28.73 15.69 2 0 18.83-999 ?-999 ?-999 ? O2 EDO A 258 mASN^A 32 39.05 30.51 13.59 39.58 30.81 14.38 41.03 30.88 12.12 41.65 31.30 13.11 39.51 30.67 12.19 38.74 31.78 11.43 2 0 18.81-999 ?-999 ?-999 ? O2 EDO A 258 mSER^A 33 41.60 30.57 10.94 40.95 30.23 10.27 43.33 31.67 9.53 42.45 31.97 8.71 43.04 30.72 10.67 43.67 29.37 10.35 2 0 17.28-999 ?-999 ?-999 ? O2 EDO A 258 mGLN^A 34 44.57 32.15 9.49 45.15 31.82 10.24 46.51 32.82 8.14 47.37 32.97 9.02 45.04 33.07 8.47 44.85 34.53 8.93 2 0 17.75-999 ?-999 ?-999 ? O2 EDO A 258 mSER^A 35 46.78 32.42 6.90 45.99 32.27 6.31 48.65 33.60 6.33 48.31 34.30 5.39 48.16 32.22 6.46 48.28 31.47 5.15 2 0 18.04-999 ?-999 ?-999 ? C2 EDO A 258 mLEU^A 36 49.45 34.00 7.30 49.72 33.28 7.94 51.03 35.75 6.49 51.08 36.90 6.01 49.89 35.38 7.39 50.27 35.67 8.84 3 0 16.91-999 ?-999 ?-999 ? C2 EDO A 258 mPHE^A 37 51.94 34.81 6.25 51.77 33.92 6.67 53.82 33.88 4.93 53.81 32.82 5.59 53.08 35.12 5.43 54.07 36.02 6.21 3 0 18.06-999 ?-999 ?-999 ? C2 EDO A 258 mGLU^A 38 54.42 34.04 3.74 54.23 34.92 3.32 56.60 33.72 2.87 56.66 34.68 2.09 55.27 33.03 3.12 54.71 32.53 1.80 2 0 17.38-999 ?-999 ?-999 ? O4 UNL A 257 mLYS^A 39 57.65 33.29 3.54 57.45 32.55 4.18 59.77 32.93 2.42 59.90 31.72 2.69 58.98 33.86 3.35 59.67 34.05 4.69 2 0 15.72-999 ?-999 ?-999 ? O8 UNL A 257 mGLU.A 40 60.26 33.48 1.31 60.04 34.45 1.20 62.47 32.58 0.94 63.02 33.57 1.44 61.07 32.72 0.34 61.10 33.41 -1.05 2 0 14.31-999 ?-999 ?-999 ? O8 UNL A 257 mVAL.A 41 63.04 31.37 0.95 62.50 30.64 0.54 65.46 31.42 0.51 65.29 31.01 -0.64 64.38 31.21 1.55 64.59 29.83 2.21 3 0 10.97-999 ?-999 ?-999 ? O8 UNL A 257 mASP.A 42 66.53 32.09 0.93 66.45 32.44 1.86 68.53 31.05 0.29 69.11 30.82 1.34 67.71 32.32 0.10 68.45 33.57 0.58 2 0 11.52-999 ?-999 ?-999 ? O8 UNL A 257 mTHR.A 43 68.57 30.21 -0.74 68.06 30.53 -1.54 70.80 29.10 -0.52 71.46 28.12 -0.25 69.29 28.93 -0.67 69.01 28.06 -1.91 2 0 9.06-999 ?-999 ?-999 ? O8 UNL A 257 mSER.A 44 71.33 30.31 -0.71 70.67 31.01 -0.98 73.14 30.90 0.94 74.33 31.02 1.25 72.77 30.58 -0.52 73.23 31.72 -1.45 2 0 10.80-999 ?-999 ?-999 ? O8 UNL A 257 mLEU.A 45 72.14 31.00 1.81 71.24 30.88 1.40 71.82 30.09 4.03 70.97 29.31 3.57 72.33 31.27 3.22 71.54 32.52 3.63 3 0 9.75-999 ?-999 ?-999 ? O8 UNL A 257 mSER~A 46 72.29 30.01 5.27 72.95 30.72 5.49 70.45 29.18 6.67 69.89 30.27 6.48 71.88 28.96 6.20 72.75 28.98 7.46 2 0 7.20-999 ?-999 ?-999 ? O8 UNL A 257 mLEU~A 47 69.82 28.17 7.26 70.34 27.32 7.33 68.43 29.38 8.91 67.51 30.18 8.98 68.45 28.38 7.77 67.73 27.10 8.21 3 0 -6.62-999 ?-999 ?-999 ? O8 UNL A 257s mTHR~A 48 69.44 29.35 9.80 70.12 28.64 9.65 69.62 31.77 10.37 68.95 32.68 10.89 69.48 30.34 10.89 70.62 30.00 11.86 2 0 9.75-999 ?-999 ?-999 ? O8 UNL A 257 mALA~A 49 70.46 31.96 9.34 70.94 31.14 9.03 69.36 33.75 8.08 69.00 34.93 8.18 70.65 33.29 8.74 71.87 33.34 7.75 2 0 11.60-999 ?-999 ?-999 ? O8 UNL A 257 mASN~A 50 68.66 32.84 7.41 69.09 31.94 7.35 66.35 33.53 7.89 65.58 34.48 7.71 67.36 33.17 6.81 66.83 32.04 5.93 2 0 11.19-999 ?-999 ?-999 ? O8 UNL A 257 mLEU~A 51 66.36 32.77 8.99 67.02 32.02 8.96 65.71 34.39 10.74 64.77 35.14 10.99 65.46 33.04 10.13 65.57 31.98 11.23 3 0 12.39-999 ?-999 ?-999 ? O8 UNL A 257 mLYS~A 52 66.98 34.72 10.99 67.67 34.03 10.76 66.84 37.14 10.65 66.35 38.15 11.13 67.30 36.01 11.58 68.78 36.13 11.92 2 0 15.20-999 ?-999 ?-999 ? O8 UNL A 257 mASN~A 53 67.01 36.96 9.34 67.47 36.11 9.10 65.02 38.17 8.43 64.56 39.29 8.49 66.54 37.97 8.38 66.92 37.59 6.93 2 0 16.23-999 ?-999 ?-999 ? O8 UNL A 257 mVAL~A 54 64.25 37.08 8.44 64.76 36.23 8.44 62.27 37.81 9.77 61.31 38.59 9.77 62.78 37.17 8.47 62.15 35.77 8.25 3 0 16.59-999 ?-999 ?-999 ? O8 UNL A 257 mPHE~A 55 62.91 37.49 10.90 63.65 36.83 10.78 62.83 39.56 12.17 62.05 40.36 12.68 62.51 38.08 12.18 63.15 37.35 13.37 3 0 14.51-999 ?-999 ?-999 ? C2 EDO A 258 mHIS~A 56 63.96 39.94 11.57 64.53 39.20 11.20 63.32 42.15 10.62 62.93 43.24 10.98 64.30 41.35 11.50 65.73 41.54 10.97 3 0 17.43-999 ?-999 ?-999 ? O1 EDO A 258 mGLU~A 57 62.93 41.58 9.49 63.30 40.66 9.37 60.56 42.19 8.83 59.83 43.00 8.28 62.05 42.23 8.52 62.19 41.52 7.16 2 0 19.12-999 ?-999 ?-999 ? C2 EDO A 258 mSER~A 58 60.11 41.26 9.67 60.83 40.72 10.11 58.18 41.54 11.27 58.42 40.87 12.28 58.70 41.07 9.93 58.34 39.59 9.85 2 0 16.41-999 ?-999 ?-999 ? C2 EDO A 258 mASP~A 59 57.38 42.60 11.21 57.28 42.95 10.28 55.79 42.24 13.11 55.75 42.27 14.33 56.72 43.21 12.36 55.90 44.44 11.93 2 0 15.48-999 ?-999 ?-999 ? O2 EDO A 258 mPHE~A 60 55.08 41.35 12.43 55.23 41.37 11.44 54.87 39.41 14.08 54.28 38.94 15.05 54.17 40.44 13.15 53.23 39.71 12.20 3 0 12.91-999 ?-999 ?-999 ? O2 EDO A 258 mLEU~A 61 56.17 39.24 13.84 56.50 39.70 13.02 57.43 39.33 15.90 58.05 38.84 16.83 57.02 38.46 14.69 58.22 37.93 13.90 3 0 10.81-999 ?-999 ?-999 ? C2 EDO A 258 mSER~A 62 57.11 40.63 15.91 56.68 40.99 15.09 56.25 41.29 18.13 56.23 42.07 19.09 57.40 41.41 17.12 57.61 42.91 16.81 2 0 11.18-999 ?-999 ?-999 ? O2 EDO A 258 mTYR~A 63 55.31 40.34 17.99 55.48 39.61 17.33 54.09 39.29 19.84 54.73 38.26 19.58 54.11 40.48 18.86 52.81 40.52 18.01 3 0 8.98-999 ?-999 ?-999 ? O2 EDO A 258 mSER.A 64 53.37 39.41 20.95 52.95 40.31 21.07 52.02 37.47 21.54 50.94 38.01 21.36 53.24 38.30 21.89 53.12 38.79 23.32 2 0 5.80-999 ?-999 ?-999 ? O2 EDO A 258 mTYR.A 65 52.22 36.15 21.45 53.17 35.89 21.62 50.87 34.32 22.35 51.69 34.22 23.25 51.16 35.19 21.15 51.55 34.33 19.94 3 0 -4.61-999 ?-999 ?-999 ? O2 EDO A 258s mLYS.A 66 49.67 33.76 22.40 49.07 34.00 21.65 50.13 31.58 23.40 50.57 31.07 24.43 49.30 32.86 23.49 47.82 32.44 23.40 2 0 4.99-999 ?-999 ?-999 ? O2 EDO A 258 mARG^A 67 50.36 31.13 22.17 49.99 31.71 21.45 51.85 30.00 20.60 51.38 30.65 19.66 51.09 29.89 21.91 50.09 28.73 21.85 2 0 4.69-999 ?-999 ?-999 ? O2 EDO A 258 mVAL^A 68 53.02 29.38 20.57 53.27 28.95 21.44 54.26 27.89 19.11 54.93 27.27 19.97 53.84 29.33 19.39 55.11 30.19 19.50 3 0 -4.68-999 ?-999 ?-999 ? C2 EDO A 258s mASN^A 69 53.85 27.36 17.95 53.27 27.97 17.42 55.23 26.20 16.38 55.03 27.04 15.48 54.21 26.04 17.49 53.00 25.32 16.89 2 0 8.15-999 ?-999 ?-999 ? C2 EDO A 258 mILE^A 70 56.31 25.43 16.46 56.31 24.84 17.27 57.47 24.05 14.87 57.69 23.10 15.60 57.40 25.43 15.49 58.80 25.69 16.14 3 0 10.20-999 ?-999 ?-999 ? C2 EDO A 258 mMETA 71 57.24 23.94 13.55 57.00 24.80 13.10 58.60 22.64 11.95 58.82 23.54 11.16 57.35 22.67 12.82 56.13 22.39 11.93 2 0 12.16-999 ?-999 ?-999 ? O4 UNL A 257 mILE^A 72 59.37 21.56 12.07 59.02 20.88 12.73 60.33 20.38 10.21 60.07 19.21 10.50 60.59 21.38 11.32 61.74 20.89 12.23 3 0 8.62-999 ?-999 ?-999 ? O4 UNL A 257 mALA.A 73 60.36 20.85 8.95 60.50 21.84 8.90 61.58 19.55 7.40 62.42 20.35 6.95 60.19 20.01 7.78 59.56 20.77 6.64 2 0 6.50-999 ?-999 ?-999 ? O4 UNL A 257 mSER.A 74 61.84 18.26 7.55 61.04 17.73 7.83 63.11 16.20 7.17 62.15 15.57 7.64 63.18 17.70 7.31 64.02 18.03 8.55 2 0 -3.62-999 ?-999 ?-999 ? O2 UNL A 257s mLYS.A 75 64.13 15.60 6.55 64.82 16.22 6.18 64.75 13.54 7.71 64.76 12.30 7.86 64.16 14.14 6.47 64.98 13.66 5.26 2 0 -4.05-999 ?-999 ?-999 ? O2 UNL A 257s mARG.A 76 65.26 14.38 8.62 65.10 15.35 8.42 65.05 13.62 10.95 65.00 14.35 11.92 65.98 13.91 9.80 67.08 14.89 10.18 2 0 5.69-999 ?-999 ?-999 ? O2 UNL A 257 mPHE^A 77 64.29 12.52 10.80 64.41 12.06 9.92 63.34 10.55 11.77 63.64 9.94 10.73 63.38 12.06 11.84 61.94 12.61 11.75 3 0 8.90-999 ?-999 ?-999 ? O2 UNL A 257 mTHR^A 78 62.97 9.95 12.90 62.77 10.59 13.64 61.61 8.19 13.87 61.38 8.79 14.92 62.85 8.52 13.04 64.06 7.96 13.76 2 0 10.71-999 ?-999 ?-999 ? C2 PEG A 259 mMETA 79 60.81 7.24 13.40 61.09 6.85 12.52 59.89 5.57 14.91 60.52 4.66 14.39 59.62 6.83 14.12 58.46 6.60 13.15 2 0 13.70-999 ?-999 ?-999 ? C2 PEG A 259 mILE^A 80 59.42 5.55 16.16 58.95 6.39 16.43 58.21 4.12 17.72 57.55 5.06 18.17 59.57 4.41 17.07 60.56 4.74 18.22 3 0 15.04-999 ?-999 ?-999 ? C2 PEG A 259 mPRO^A 81 57.74 2.85 17.76 58.29 2.14 17.32 56.65 3.05 19.91 57.74 2.88 20.45 56.49 2.64 18.45 56.26 1.13 18.33 3 0 18.38-999 ?-999 ?-999 ? C3 PEG A 259 mLEU.A 82 55.60 3.57 20.52 54.78 3.61 19.94 56.11 2.96 22.88 56.93 3.20 23.78 55.66 4.04 21.92 54.31 4.63 22.36 3 0 21.04-999 ?-999 ?-999 ? C2 PEG A 259 mGLU~A 83 55.63 1.74 22.67 55.01 1.65 21.88 57.49 0.28 23.46 57.99 -0.43 24.34 55.99 0.64 23.55 55.10 -0.57 23.30 2 0 22.22-999 ?-999 ?-999 ? C3 PEG A 259 mLEU~A 84 58.17 0.69 22.39 57.60 1.17 21.71 60.44 1.71 22.53 61.66 1.65 22.47 59.60 0.48 22.21 59.90 0.02 20.77 3 0 18.87-999 ?-999 ?-999 ? C3 PEG A 259 mPHE~A 85 59.80 2.83 22.89 58.81 2.75 22.95 60.87 4.29 24.63 60.03 4.12 25.50 60.51 4.05 23.16 59.65 5.24 22.72 3 0 18.19-999 ?-999 ?-999 ? O1 PEG A 259 mGLU~A 86 62.11 4.71 24.85 62.68 4.74 24.03 63.39 6.41 25.90 64.28 6.46 24.99 62.61 5.11 26.15 63.47 4.01 26.76 2 0 18.94-999 ?-999 ?-999 ? O1 PEG A 259 mGLU~A 87 63.07 7.45 26.67 62.36 7.25 27.34 65.21 8.71 26.56 65.89 9.36 25.74 63.70 8.77 26.53 63.26 9.74 27.64 2 0 18.81-999 ?-999 ?-999 ? O1 PEG A 259 mGLU.A 88 65.72 7.89 27.46 65.05 7.39 28.00 67.85 7.13 26.38 69.06 7.27 26.22 67.16 7.74 27.63 67.43 6.97 28.93 2 0 18.10-999 ?-999 ?-999 ? O1 PEG A 259 mGLN~A 89 67.08 6.46 25.51 66.12 6.41 25.78 67.33 6.71 23.01 67.79 6.33 21.93 67.60 5.87 24.28 66.98 4.48 24.12 2 0 14.77-999 ?-999 ?-999 ? O1 PEG A 259 mALA~A 90 66.59 7.82 23.13 66.29 8.00 24.07 67.41 9.12 21.08 67.32 8.90 19.86 66.25 8.69 21.98 65.41 9.94 22.42 2 0 13.66-999 ?-999 ?-999 ? O1 PEG A 259 mGLU~A 91 68.48 9.68 21.64 68.42 9.79 22.63 70.36 8.91 20.18 70.79 8.98 19.01 69.62 10.10 20.80 70.60 11.01 21.55 2 0 11.48-999 ?-999 ?-999 ? O1 PEG A 259 mLEU~A 92 70.53 7.83 20.95 70.18 7.94 21.88 70.40 6.06 19.23 71.01 5.72 18.22 71.18 6.61 20.44 71.28 5.52 21.50 3 0 9.94-999 ?-999 ?-999 ? O1 PEG A 259 mLEU~A 93 69.08 5.98 19.37 68.73 6.29 20.25 68.32 6.39 17.07 68.43 5.91 15.93 68.25 5.47 18.28 66.81 5.28 18.73 3 0 9.26-999 ?-999 ?-999 ? O1 PEG A 259 mPHE~A 94 68.28 7.70 17.29 68.18 7.96 18.26 69.67 8.52 15.42 69.65 8.46 14.16 68.37 8.65 16.20 68.19 10.07 16.76 3 0 7.99-999 ?-999 ?-999 ? O1 PEG A 259 mTYR~A 95 70.79 8.48 16.13 70.64 8.53 17.12 72.48 6.95 14.92 73.51 6.83 14.26 72.12 8.35 15.47 73.24 9.05 16.28 3 0 -5.39-999 ?-999 ?-999 ? O1 PEG A 259s mHIS.A 96 71.65 5.94 15.20 70.95 6.15 15.88 71.16 4.78 13.15 71.61 4.13 12.21 71.78 4.63 14.56 71.09 3.50 15.36 3 0 -4.45-999 ?-999 ?-999 ? O1 PEG A 259s mASN.A 97 70.22 5.72 12.99 70.08 6.28 13.81 69.90 7.11 10.89 69.53 7.17 9.72 69.48 5.91 11.73 67.99 6.01 12.05 2 0 -3.91-999 ?-999 ?-999 ? C2 PEG A 259s mHIS.A 98 70.62 8.07 11.48 70.82 7.90 12.45 72.53 9.53 11.10 72.99 9.24 12.19 71.07 9.28 10.77 70.23 10.48 11.18 3 0 -4.12-999 ?-999 ?-999 ? O1 PEG A 259s mGLN.A 99 73.25 10.13 10.15 72.75 10.39 9.32 74.83 11.45 11.45 74.02 12.39 11.57 74.66 10.36 10.35 75.34 10.70 9.02 2 0 -4.37-999 ?-999 ?-999 ? O1 PEG A 259s mLYS.A 100 75.85 11.26 12.28 76.39 10.45 12.08 76.35 13.60 12.84 76.80 13.77 11.70 76.13 12.19 13.38 77.35 11.76 14.22 2 0 7.01-999 ?-999 ?-999 ? O1 PEG A 259 mARG.A 101 76.02 14.60 13.66 75.70 14.30 14.56 76.30 16.84 14.54 75.46 16.80 15.43 76.14 16.00 13.28 74.88 16.36 12.51 2 0 -9.24-999 ?-999 ?-999 ? O9 UNL A 257s mGLU.A 102 77.36 17.64 14.61 77.92 17.65 13.78 76.66 19.58 16.11 76.24 19.73 17.26 77.64 18.42 15.82 79.09 18.92 15.80 2 0 12.03-999 ?-999 ?-999 ? O9 UNL A 257 mASN.A 103 76.24 20.35 15.12 76.57 20.11 14.21 73.88 21.06 15.35 73.07 21.75 14.73 75.35 21.48 15.42 75.63 22.67 14.49 2 0 10.87-999 ?-999 ?-999 ? O7 UNL A 257 mGLU^A 104 73.55 19.91 15.95 74.31 19.45 16.40 71.73 18.99 17.34 72.48 18.42 18.10 72.18 19.39 15.95 72.07 18.16 15.03 2 0 9.90-999 ?-999 ?-999 ? O7 UNL A 257 mILE^A 105 70.48 19.32 17.67 70.03 19.86 16.96 68.76 17.87 18.54 68.07 18.02 17.53 69.83 18.93 18.91 69.17 20.15 19.59 3 0 12.51-999 ?-999 ?-999 ? O5 UNL A 257 mVAL^A 106 68.65 16.82 19.34 69.30 16.81 20.10 66.47 15.99 20.10 66.67 16.10 21.30 67.64 15.78 19.12 68.23 14.40 19.28 3 0 12.76-999 ?-999 ?-999 ? O5 UNL A 257 mMETA 107 65.25 16.07 19.55 65.24 16.01 18.55 63.07 15.13 19.94 63.38 14.34 19.06 64.04 16.23 20.36 63.41 17.61 20.19 2 0 14.26-999 ?-999 ?-999 ? O5 UNL A 257 mTYR^A 108 61.94 15.05 20.61 61.84 15.71 21.35 59.53 14.49 20.63 59.33 15.26 21.56 60.95 14.05 20.27 61.25 12.70 20.92 3 0 15.66-999 ?-999 ?-999 ? O5 UNL A 257 mASN^A 109 58.56 13.99 19.86 58.90 13.47 19.08 56.49 12.81 20.32 56.62 11.92 19.49 57.16 14.17 20.10 56.45 14.74 18.90 2 0 17.37-999 ?-999 ?-999 ? O5 UNL A 257 mILE^A 110 55.72 12.70 21.39 55.72 13.50 22.00 53.53 11.72 21.07 52.85 12.71 21.37 54.94 11.53 21.65 54.82 11.25 23.16 3 0 19.90-999 ?-999 ?-999 ? C1 EDO A 258 mLEU^A 111 53.11 10.79 20.22 53.79 10.09 20.03 51.01 9.73 20.42 50.96 8.58 20.01 51.77 10.80 19.64 51.81 10.52 18.15 3 0 21.36-999 ?-999 ?-999 ? C1 EDO A 258 mLYS.A 112 50.45 10.12 21.57 50.54 11.10 21.75 48.62 8.37 21.81 48.57 7.14 21.89 49.76 9.15 22.48 49.24 9.85 23.75 2 0 23.02-999 ?-999 ?-999 ? C1 EDO A 258 mLYS.A 113 47.73 9.10 21.13 47.91 10.08 21.17 47.05 7.48 19.32 46.36 6.47 19.13 46.61 8.51 20.39 45.79 9.64 19.73 2 0 24.88-999 ?-999 ?-999 ? C1 EDO A 258 mASN.A 114 48.19 7.70 18.67 48.66 8.53 18.97 49.74 5.77 18.10 50.26 5.00 17.30 48.71 6.79 17.63 49.31 7.62 16.50 2 0 23.70-999 ?-999 ?-999 ? O1 UNL A 257 mASN.A 115 50.08 5.79 19.39 49.58 6.47 19.93 52.45 4.90 19.26 53.10 3.86 19.06 51.09 4.88 19.96 50.52 3.46 20.06 2 0 23.76-999 ?-999 ?-999 ? C3 PEG A 259 mVAL^A 116 52.88 6.10 18.88 52.26 6.86 19.03 54.90 7.48 18.78 54.28 8.41 19.36 54.19 6.23 18.29 54.17 6.28 16.74 3 0 20.31-999 ?-999 ?-999 ? C2 PEG A 259 mVAL^A 117 56.21 7.49 18.57 56.55 6.64 18.15 57.85 9.00 17.70 58.33 8.12 17.00 57.06 8.63 18.90 58.02 8.28 20.04 3 0 18.41-999 ?-999 ?-999 ? C2 PEG A 259 mILE^A 118 58.00 10.30 17.45 57.50 10.90 18.07 60.00 11.51 17.03 59.79 12.46 17.81 58.81 10.80 16.37 58.06 11.81 15.49 3 0 14.84-999 ?-999 ?-999 ? O2 UNL A 257 mILE^A 119 61.21 11.01 16.77 61.18 10.19 16.19 63.01 12.36 16.08 63.02 11.86 14.96 62.48 11.55 17.25 63.46 10.47 17.68 3 0 13.55-999 ?-999 ?-999 ? O5 UNL A 257 mPHE^A 120 63.39 13.62 16.30 63.40 13.89 17.27 64.90 15.48 15.56 65.08 15.88 16.70 63.76 14.52 15.20 62.52 15.29 14.69 3 0 10.06-999 ?-999 ?-999 ? O5 UNL A 257 mGLY^A 121 65.66 15.86 14.55 65.40 15.48 13.67 66.39 18.18 14.39 65.53 18.42 13.54 66.77 16.76 14.76-999.99-999.99-999.99 1 0 8.30-999 ?-999 ?-999 ? O5 UNL A 257 mILE^A 122 67.04 19.12 15.05 67.64 18.79 15.78 68.24 21.18 14.83 69.04 20.86 15.74 66.86 20.53 14.73 65.83 21.22 15.65 3 0 8.32-999 ?-999 ?-999 ? O5 UNL A 257 mASP^A 123 68.56 22.07 13.90 67.87 22.21 13.19 69.93 23.53 15.28 68.98 24.23 15.66 69.83 22.77 13.94 69.93 23.71 12.76 2 0 8.53-999 ?-999 ?-999 ? O8 UNL A 257 mLYS~A 124 71.04 23.41 15.98 71.75 22.87 15.53 71.17 25.57 17.28 70.62 26.17 18.17 71.19 24.04 17.30 72.46 23.54 17.99 2 0 12.13-999 ?-999 ?-999 ? O8 UNL A 257 mSER~A 125 71.81 26.17 16.29 72.30 25.55 15.67 70.35 28.12 15.95 69.95 29.15 16.51 71.80 27.63 16.14 72.61 28.05 14.92 2 0 12.21-999 ?-999 ?-999 ? O8 UNL A 257 mTHR~A 126 69.59 27.37 15.16 70.08 26.59 14.76 67.36 27.55 16.22 66.58 28.46 16.55 68.17 27.66 14.92 67.59 26.79 13.79 2 0 10.98-999 ?-999 ?-999 ? O8 UNL A 257 mTYR~A 127 67.55 26.45 16.95 68.18 25.79 16.53 67.22 27.37 19.25 66.33 27.91 19.89 66.89 26.25 18.24 67.25 24.88 18.86 3 0 12.53-999 ?-999 ?-999 ? O1 EDO A 258 mTHR~A 128 68.49 27.72 19.38 69.10 27.19 18.80 68.25 30.09 19.96 67.75 30.78 20.83 68.93 28.78 20.30 70.45 28.95 20.21 2 0 12.59-999 ?-999 ?-999 ? O1 EDO A 258 mPHE~A 129 68.20 30.41 18.68 68.62 29.75 18.05 66.08 31.62 18.59 65.58 32.58 19.15 67.57 31.64 18.26 67.78 31.91 16.78 3 0 11.85-999 ?-999 ?-999 ? O1 EDO A 258 mLEU~A 130 65.38 30.54 18.24 65.92 29.83 17.79 63.59 30.41 20.01 62.58 31.00 20.41 63.94 30.45 18.51 63.32 29.30 17.76 3 0 8.83-999 ?-999 ?-999 ? O1 EDO A 258 mASN~A 131 64.42 29.75 20.81 65.18 29.32 20.34 64.36 31.08 22.89 63.70 31.39 23.88 64.20 29.69 22.25 65.14 28.66 22.87 2 0 7.42-999 ?-999 ?-999 ? O1 EDO A 258 mGLU~A 132 65.22 31.92 22.31 65.72 31.53 21.53 64.15 34.11 22.49 63.71 34.88 23.33 65.39 33.29 22.79 66.64 33.97 22.17 2 0 8.34-999 ?-999 ?-999 ? O1 EDO A 258 mGLN~A 133 63.57 33.94 21.29 64.04 33.28 20.70 61.13 34.17 21.63 60.32 34.94 22.08 62.37 34.68 20.89 62.13 34.54 19.38 2 0 6.73-999 ?-999 ?-999 ? O1 EDO A 258 mTYR~A 134 61.03 32.84 21.73 61.80 32.35 21.33 60.30 31.12 23.37 60.32 29.90 23.03 59.90 32.17 22.37 59.07 31.49 21.30 3 0 -3.21-999 ?-999 ?-999 ? O1 EDO A 258s mPRO.A 135 60.51 31.53 24.63 60.38 32.50 24.80 59.98 29.38 25.88 60.47 28.34 26.32 60.92 30.56 25.64 61.07 31.40 26.92 3 0 -4.02-999 ?-999 ?-999 ? O1 EDO A 258s mGLU.A 136 58.68 29.51 25.56 58.43 30.40 25.18 57.15 27.83 24.45 56.10 27.20 24.44 57.71 28.40 25.77 56.55 28.82 26.71 2 0 -3.66-999 ?-999 ?-999 ? O1 EDO A 258s mALA.A 137 57.86 28.02 23.34 58.69 28.57 23.47 57.37 25.94 22.12 58.16 25.32 22.87 57.43 27.46 22.06 58.40 27.84 20.98 2 0 4.57-999 ?-999 ?-999 ? C1 EDO A 258 mARG^A 138 56.45 25.35 21.37 55.85 26.00 20.89 57.00 23.54 19.96 56.62 24.09 18.90 56.29 23.91 21.25 54.83 23.50 21.04 2 0 7.90-999 ?-999 ?-999 ? C1 EDO A 258 mPHE^A 139 57.97 22.62 19.99 58.16 22.28 20.91 58.19 20.83 18.26 58.10 19.88 19.06 58.68 22.18 18.76 60.16 22.06 19.02 3 0 10.90-999 ?-999 ?-999 ? C1 EDO A 258 mTYR^A 140 57.89 20.75 16.97 58.01 21.60 16.46 58.13 19.18 15.10 58.58 20.06 14.40 57.42 19.51 16.36 55.96 19.63 15.93 3 0 13.87-999 ?-999 ?-999 ? O5 UNL A 257 mSER^A 141 58.24 17.89 14.84 58.01 17.29 15.60 57.41 17.65 12.72 56.28 17.51 13.23 58.65 17.42 13.56 58.90 15.89 13.59 2 0 11.10-999 ?-999 ?-999 ? O5 UNL A 257 mGLN~A 142 57.57 17.99 11.45 58.52 18.12 11.18 55.65 16.81 10.47 54.42 16.81 10.32 56.41 18.15 10.55 56.85 18.64 9.18 2 0 11.00-999 ?-999 ?-999 ? O1 UNL A 257 mSER~A 143 56.37 15.70 10.59 57.36 15.85 10.69 54.73 14.13 11.71 53.79 13.35 11.51 55.77 14.37 10.59 56.83 13.31 10.67 2 0 11.75-999 ?-999 ?-999 ? O1 UNL A 257 mTHR~A 144 54.87 14.81 12.84 55.65 15.44 12.85 52.46 15.00 13.62 51.59 14.11 13.69 53.94 14.63 13.97 54.49 15.31 15.21 2 0 15.25-999 ?-999 ?-999 ? O1 UNL A 257 mPRO~A 145 52.17 16.26 13.25 52.91 16.94 13.28 50.38 15.78 11.57 49.20 15.48 11.44 50.80 16.54 12.84 50.81 18.06 12.55 3 0 16.80-999 ?-999 ?-999 ? O1 UNL A 257 mLEU~A 146 51.30 15.49 10.64 52.23 15.79 10.85 50.42 13.36 9.74 49.41 12.93 9.22 50.93 14.78 9.43 52.05 14.75 8.40 3 0 15.21-999 ?-999 ?-999 ? O1 UNL A 257 mILE~A 147 51.11 12.67 10.64 51.90 13.16 11.00 49.37 11.34 11.74 48.50 10.52 11.41 50.71 11.32 11.04 51.75 10.68 11.97 3 0 16.93-999 ?-999 ?-999 ? O1 UNL A 257 mGLU~A 148 49.15 12.29 12.65 49.92 12.91 12.81 46.70 12.60 12.31 45.63 11.98 12.38 47.85 12.36 13.32 47.83 13.45 14.39 2 0 20.10-999 ?-999 ?-999 ? O1 UNL A 257 mTYR~A 149 46.93 13.52 11.39 47.83 13.94 11.47 45.69 12.67 9.41 44.55 12.28 9.18 45.95 13.85 10.37 46.46 15.05 9.58 3 0 20.26-999 ?-999 ?-999 ? O1 UNL A 257 mPHE~A 150 46.75 12.13 8.83 47.62 12.56 9.08 46.05 9.73 8.60 45.31 8.98 7.99 46.61 11.00 7.91 47.92 10.66 7.24 3 0 19.60-999 ?-999 ?-999 ? O1 UNL A 257 mSER~A 151 46.37 9.53 9.86 47.01 10.20 10.24 44.29 8.41 10.56 43.65 7.41 10.28 45.83 8.39 10.60 46.30 8.39 12.06 2 0 21.97-999 ?-999 ?-999 ? O1 UNL A 257 mILE~A 152 43.71 9.59 10.78 44.37 10.33 10.91 41.69 9.59 9.41 40.70 8.87 9.23 42.25 9.76 10.81 41.86 11.13 11.42 3 0 24.73-999 ?-999 ?-999 ? O1 UNL A 257 mLYS~A 153 42.33 10.20 8.41 43.13 10.74 8.70 41.95 8.64 6.51 41.12 8.26 5.70 41.89 10.08 7.03 42.73 10.96 6.05 2 0 24.13-999 ?-999 ?-999 ? O1 UNL A 257 mSER~A 154 42.90 7.85 6.99 43.46 8.27 7.70 41.98 5.51 6.95 41.94 4.39 6.43 43.07 6.48 6.51 44.41 5.90 6.95 2 0 24.28-999 ?-999 ?-999 ? O1 UNL A 257 mARG.A 155 41.14 5.89 7.91 41.32 6.80 8.27 38.90 4.84 7.38 38.17 3.86 7.46 40.06 5.00 8.37 39.54 5.47 9.72 2 0 27.87-999 ?-999 ?-999 ? O1 UNL A 257 mLEU.A 156 38.73 5.78 6.44 39.38 6.53 6.50 38.04 4.64 4.38 39.04 4.82 3.70 37.65 5.68 5.43 37.44 7.05 4.74 3 0 29.42-999 ?-999 ?-999 ? O1 UNL A 257 mGLY.A 157 37.27 3.56 4.25 36.49 3.56 4.87 38.52 1.45 3.85 39.50 1.82 4.52 37.56 2.48 3.27-999.99-999.99-999.99 1 0 30.81-999 ?-999 ?-999 ? O1 UNL A 257 mASN.A 158 38.30 0.15 3.63 37.51 -0.03 3.04 40.59 -1.06 3.66 41.40 -1.82 4.21 39.18 -0.88 4.24 38.51 -2.25 4.18 2 0 31.20-999 ?-999 ?-999 ? O1 UNL A 257 mSER.A 159 40.93 -0.30 2.62 40.24 0.37 2.36 43.32 0.13 2.79 43.07 0.98 3.66 42.19 -0.44 1.94 42.11 0.36 0.64 2 0 28.54-999 ?-999 ?-999 ? O1 UNL A 257 mLYS.A 160 44.55 -0.35 2.57 44.59 -1.12 1.93 46.04 1.47 2.43 45.71 1.58 1.24 45.73 0.22 3.23 46.95 -0.69 3.24 2 0 25.34-999 ?-999 ?-999 ? O1 UNL A 257 mLYS^A 161 46.70 2.43 3.07 47.00 2.20 4.00 48.37 4.19 2.60 48.95 4.05 3.68 46.95 3.69 2.40 45.92 4.72 2.89 2 0 22.23-999 ?-999 ?-999 ? O1 UNL A 257 mMETA 162 48.92 4.72 1.52 48.35 4.66 0.70 50.02 6.82 1.25 49.44 7.17 0.20 50.23 5.34 1.53 51.14 4.75 0.42 2 0 18.71-999 ?-999 ?-999 ? O1 UNL A 257 mTYR^A 163 50.46 7.67 2.16 50.86 7.21 2.96 51.81 9.62 1.80 52.66 9.32 2.61 50.38 9.14 2.01 49.77 9.84 3.23 3 0 16.42-999 ?-999 ?-999 ? O1 UNL A 257 mALA^A 164 52.06 10.31 0.69 51.26 10.45 0.11 53.32 12.34 0.25 52.51 12.88 -0.53 53.37 10.82 0.35 53.83 10.21 -0.99 2 0 13.30-999 ?-999 ?-999 ? O1 UNL A 257 mSER^A 165 54.16 13.00 1.05 54.71 12.41 1.64 55.59 14.74 0.35 56.69 14.46 0.84 54.28 14.45 1.08 54.32 14.97 2.49 2 0 11.02-999 ?-999 ?-999 ? O1 UNL A 257 mVAL^A 166 55.46 15.32 -0.82 54.52 15.54 -1.07 57.17 16.98 -1.39 56.44 17.97 -1.39 56.60 15.59 -1.67 56.18 15.46 -3.13 3 0 9.72-999 ?-999 ?-999 ? O1 UNL A 257 mARG.A 167 58.47 17.04 -1.10 58.91 16.14 -1.05 60.21 18.40 -2.01 60.38 17.46 -2.78 59.18 18.29 -0.89 59.79 18.38 0.52 2 0 -7.18-999 ?-999 ?-999 ? O1 UNL A 257s mLYS.A 168 60.85 19.55 -2.12 60.56 20.21 -1.42 62.95 18.77 -3.26 63.26 18.25 -4.34 61.86 19.84 -3.15 62.51 21.19 -2.84 2 0 7.75-999 ?-999 ?-999 ? O1 UNL A 257 mASP.A 169 63.53 18.44 -2.11 63.12 18.89 -1.32 64.40 16.17 -1.33 65.32 15.39 -1.10 64.67 17.50 -2.03 65.85 18.20 -1.31 2 0 -5.51-999 ?-999 ?-999 ? O1 UNL A 257s mALA^A 170 63.14 15.88 -1.03 62.46 16.56 -1.31 61.32 14.33 -0.45 60.50 15.20 -0.72 62.79 14.66 -0.35 63.18 14.76 1.14 2 0 -4.87-999 ?-999 ?-999 ? O1 UNL A 257s mILE^A 171 61.02 13.06 -0.22 61.82 12.49 -0.07 59.46 11.92 1.22 60.32 11.15 1.66 59.64 12.57 -0.18 59.35 11.65 -1.37 3 0 7.66-999 ?-999 ?-999 ? O1 UNL A 257 mASP^A 172 58.42 12.34 1.93 57.89 13.05 1.47 56.93 10.86 3.04 55.91 11.23 2.41 58.07 11.83 3.27 57.66 12.98 4.22 2 0 8.43-999 ?-999 ?-999 ? O1 UNL A 257 mILE^A 173 57.10 9.61 3.47 57.96 9.47 3.97 55.55 8.04 4.56 56.31 7.69 5.47 56.12 8.55 3.24 56.72 7.40 2.44 3 0 12.07-999 ?-999 ?-999 ? O1 UNL A 257 mTYR^A 174 54.22 7.99 4.63 53.79 8.25 3.76 52.43 6.55 5.39 51.51 6.85 4.60 53.46 7.60 5.82 52.76 8.80 6.44 3 0 14.86-999 ?-999 ?-999 ? O1 UNL A 257 mCYH^A 175 52.56 5.34 5.93 53.29 5.27 6.60 50.79 3.77 6.68 51.26 3.67 7.81 51.68 4.24 5.53 52.51 3.06 5.00 2 0 18.37-999 ?-999 ?-999 ? O1 UNL A 257 mPHE^A 176 49.54 3.41 6.34 49.34 3.43 5.36 47.64 1.89 7.00 47.34 1.65 5.83 48.55 3.04 7.34 47.59 4.22 7.59 3 0 21.72-999 ?-999 ?-999 ? O1 UNL A 257 mGLU^A 177 47.15 1.24 8.05 47.54 1.53 8.93 45.15 0.53 9.04 45.51 0.45 10.22 46.15 0.20 7.94 46.72 -1.21 8.14 2 0 25.45-999 ?-999 ?-999 ? O1 UNL A 257 mARG.A 178 43.94 0.93 8.63 43.87 0.96 7.63 43.28 2.14 10.70 43.06 1.82 11.86 42.83 1.28 9.53 42.02 0.02 9.98 2 0 27.64-999 ?-999 ?-999 ? O1 UNL A 257 mGLY.A 179 43.94 3.25 10.38 44.06 3.40 9.40 45.72 3.79 12.09 46.23 4.64 12.80 44.42 4.16 11.39-999.99-999.99-999.99 1 0 25.30-999 ?-999 ?-999 ? O1 UNL A 257 mGLN^A 180 46.27 2.57 11.88 45.77 1.99 11.25 48.69 2.52 11.63 48.71 2.13 10.48 47.52 2.17 12.55 47.45 0.68 12.96 2 0 24.44-999 ?-999 ?-999 ? C3 PEG A 259 mLEU^A 181 49.67 3.25 12.17 49.53 3.50 13.13 51.71 2.43 11.21 52.10 1.81 12.18 50.82 3.65 11.40 51.61 4.73 12.14 3 0 20.85-999 ?-999 ?-999 ? O1 UNL A 257 mLEU^A 182 52.00 2.09 9.97 51.57 2.71 9.31 54.32 1.36 9.34 55.25 0.58 9.58 52.86 0.95 9.61 52.33 0.29 8.34 3 0 18.85-999 ?-999 ?-999 ? C3 PEG A 259 mLEU^A 183 54.51 2.59 8.85 53.67 3.13 8.75 55.79 4.61 8.31 54.79 5.15 7.79 55.81 3.11 8.48 56.24 2.47 7.15 3 0 15.68-999 ?-999 ?-999 ? C3 PEG A 259 mALA^A 184 56.87 5.26 8.75 57.51 4.67 9.24 58.56 6.91 8.22 59.40 6.67 9.08 57.08 6.70 8.53 56.69 7.49 9.73 2 0 13.79-999 ?-999 ?-999 ? O1 UNL A 257 mASN^A 185 58.89 7.29 6.99 58.10 7.40 6.39 60.38 8.59 5.54 59.40 8.86 4.84 60.28 7.51 6.58 60.85 6.21 5.98 2 0 10.93-999 ?-999 ?-999 ? O1 UNL A 257 mSER^A 186 61.55 9.18 5.41 62.23 8.88 6.07 63.01 9.76 3.59 63.97 9.21 4.15 61.80 10.18 4.41 62.03 11.51 5.04 2 0 7.48-999 ?-999 ?-999 ? O1 UNL A 257 mPHE^A 187 62.96 10.02 2.29 62.12 10.49 2.00 64.44 10.85 0.53 63.58 11.56 -0.05 64.03 9.66 1.37 63.58 8.52 0.45 3 0 7.66-999 ?-999 ?-999 ? O1 UNL A 257 mGLU^A 188 65.75 11.04 0.42 66.30 10.38 0.92 66.07 11.81 -1.83 66.40 10.71 -2.31 66.30 12.12 -0.35 67.79 12.26 -0.09 2 0 6.38-999 ?-999 ?-999 ? O1 UNL A 257 mCYH.A 189 65.45 12.75 -2.52 65.18 13.55 -2.00 64.75 13.96 -4.44 64.02 14.68 -3.75 65.21 12.61 -3.93 64.22 11.50 -4.28 2 0 8.60-999 ?-999 ?-999 ? O1 UNL A 257 mMETA 190 65.13 14.31 -5.65 65.75 13.66 -6.10 63.82 15.29 -7.47 62.79 15.95 -7.66 64.67 15.55 -6.25 65.84 16.43 -6.64 2 0 9.82-999 ?-999 ?-999 ? O1 UNL A 257 mGLN~A 191 64.20 14.29 -8.26 64.96 13.73 -7.95 62.59 12.92 -9.57 62.63 12.02 -8.71 63.49 14.08 -9.51 64.53 14.06 -10.62 2 0 13.35-999 ?-999 ?-999 ? O1 UNL A 257 mTHR~A 192 61.77 12.96 -10.60 61.93 13.73 -11.23 61.19 10.54 -10.68 60.52 9.81 -9.97 60.74 12.00 -10.81 60.10 12.24 -12.16 2 0 15.64-999 ?-999 ?-999 ? O1 UNL A 257 mGLU~A 193 62.28 10.16 -11.33 62.74 10.89 -11.83 63.04 8.29 -9.84 62.71 7.17 -9.50 62.73 8.74 -11.27 63.92 8.44 -12.20 2 0 17.00-999 ?-999 ?-999 ? O1 UNL A 257 mASP~A 194 63.65 9.14 -9.02 63.86 10.03 -9.42 62.72 8.77 -6.74 62.59 7.95 -5.82 63.97 8.73 -7.65 65.15 9.55 -7.14 2 0 13.86-999 ?-999 ?-999 ? O1 UNL A 257 mARG~A 195 61.80 9.70 -6.99 62.04 10.35 -7.71 59.80 8.43 -6.44 59.34 7.81 -5.48 60.56 9.74 -6.23 59.69 10.94 -6.67 2 0 12.80-999 ?-999 ?-999 ? O1 UNL A 257 mILE~A 196 59.65 8.02 -7.70 60.06 8.63 -8.38 59.68 5.58 -7.42 59.07 4.67 -6.88 58.96 6.78 -8.03 58.88 6.56 -9.55 3 0 16.42-999 ?-999 ?-999 ? O1 UNL A 257 mTYR~A 197 61.00 5.60 -7.50 61.38 6.41 -7.95 61.50 4.25 -5.50 61.25 3.09 -5.12 61.82 4.53 -6.96 63.27 4.88 -7.15 3 0 16.50-999 ?-999 ?-999 ? O1 UNL A 257 mTYR~A 198 61.46 5.30 -4.69 61.62 6.19 -5.12 59.74 4.74 -2.95 59.48 3.94 -2.07 61.18 5.09 -3.25 61.70 6.27 -2.40 3 0 14.11-999 ?-999 ?-999 ? O1 UNL A 257 mLEU~A 199 58.80 5.30 -3.70 59.15 5.92 -4.40 57.13 3.54 -3.80 56.50 2.86 -3.00 57.38 5.01 -3.51 56.52 5.87 -4.42 3 0 15.69-999 ?-999 ?-999 ? O1 UNL A 257 mLEU~A 200 57.70 3.04 -4.90 58.23 3.69 -5.44 58.30 0.69 -4.33 57.86 -0.46 -4.12 57.54 1.63 -5.25 57.91 1.39 -6.72 3 0 19.06-999 ?-999 ?-999 ? O1 UNL A 257 mTYR~A 201 59.45 1.14 -3.84 59.72 2.04 -4.17 59.39 0.09 -1.64 59.26 -1.04 -1.18 60.23 0.34 -2.90 61.53 1.04 -2.49 3 0 15.85-999 ?-999 ?-999 ? C3 PEG A 259 mVAL~A 202 58.85 1.15 -1.08 59.05 2.02 -1.54 56.77 0.20 -0.13 56.34 -0.57 0.69 58.05 1.02 0.14 57.71 2.38 0.76 3 0 15.66-999 ?-999 ?-999 ? C3 PEG A 259 mTRP~A 203 56.15 0.40 -1.29 56.57 1.08 -1.88 55.24 -1.85 -1.56 54.44 -2.63 -1.05 54.96 -0.35 -1.63 54.49 0.01 -3.05 3 0 19.40-999 ?-999 ?-999 ? C3 PEG A 259 mLYS~A 204 56.37 -2.26 -2.16 56.91 -1.53 -2.57 57.16 -4.17 -0.81 56.78 -5.27 -0.41 56.78 -3.66 -2.20 57.94 -3.84 -3.19 2 0 19.15-999 ?-999 ?-999 ? C3 PEG A 259 mGLN~A 205 57.90 -3.34 -0.07 58.11 -2.47 -0.52 57.20 -4.01 2.22 57.31 -4.92 3.03 58.35 -3.65 1.27 59.09 -2.44 1.87 2 0 16.27-999 ?-999 ?-999 ? C3 PEG A 259 mLEU~A 206 56.12 -3.23 2.12 56.20 -2.53 1.41 53.89 -4.36 2.44 52.82 -4.54 3.05 54.95 -3.42 3.00 54.36 -2.04 3.27 3 0 18.52-999 ?-999 ?-999 ? C3 PEG A 259 mGLU.A 207 54.20 -4.95 1.28 55.10 -4.67 0.96 51.99 -5.28 0.26 50.97 -5.96 0.43 53.36 -5.88 0.54 53.28 -7.24 1.27 2 0 21.61-999 ?-999 ?-999 ? C3 PEG A 259 mPHE.A 208 51.97 -4.01 -0.14 52.86 -3.56 -0.16 50.17 -4.04 -1.78 50.93 -4.54 -2.63 50.72 -3.37 -0.52 50.90 -1.86 -0.73 3 0 23.37-999 ?-999 ?-999 ? C3 PEG A 259 mASN.A 209 48.85 -4.09 -1.87 48.39 -3.65 -1.10 48.00 -3.69 -4.10 47.39 -2.63 -3.92 48.13 -4.72 -2.98 46.78 -5.20 -2.48 2 0 26.97-999 ?-999 ?-999 ? C3 PEG A 259 mGLN.A 210 48.56 -4.01 -5.26 48.99 -4.91 -5.27 47.13 -2.68 -6.89 46.99 -1.58 -7.41 48.54 -3.09 -6.41 49.35 -3.63 -7.57 2 0 27.62-999 ?-999 ?-999 ? O1 UNL A 257 mGLU.A 211 46.13 -3.53 -6.68 46.43 -4.38 -6.26 43.86 -2.56 -5.98 43.10 -1.66 -6.31 44.72 -3.26 -7.04 44.01 -4.60 -7.42 2 0 30.35-999 ?-999 ?-999 ? O1 UNL A 257 mARG.A 212 43.95 -3.03 -4.73 44.65 -3.74 -4.63 43.68 -1.32 -2.88 42.94 -0.37 -2.60 43.12 -2.55 -3.63 42.94 -3.71 -2.62 2 0 29.99-999 ?-999 ?-999 ? O1 UNL A 257 mASP.A 213 44.98 -1.33 -2.57 45.48 -2.11 -2.93 45.77 1.08 -2.48 45.83 1.12 -3.69 45.58 -0.24 -1.75 46.80 -0.80 -1.01 2 0 26.29-999 ?-999 ?-999 ? O1 UNL A 257 mGLU^A 214 45.90 2.16 -1.71 46.00 1.98 -0.74 47.11 4.34 -2.01 47.64 4.30 -0.91 45.90 3.50 -2.29 44.69 4.26 -1.71 2 0 23.87-999 ?-999 ?-999 ? O1 UNL A 257 mLEU^A 215 47.50 5.13 -3.02 46.99 5.00 -3.86 47.94 7.49 -3.02 47.22 7.77 -4.01 48.58 6.11 -2.90 49.65 5.94 -3.98 3 0 20.49-999 ?-999 ?-999 ? O1 UNL A 257 mHIS^A 216 48.19 8.33 -2.02 48.75 7.91 -1.31 48.92 10.65 -1.92 49.79 10.54 -1.06 47.70 9.71 -1.95 46.80 9.90 -0.74 3 0 19.30-999 ?-999 ?-999 ? O1 UNL A 257 mLEU^A 217 48.98 11.56 -2.87 48.18 11.56 -3.48 49.76 13.92 -2.70 48.65 14.38 -3.02 50.11 12.47 -3.02 50.61 12.42 -4.47 3 0 16.62-999 ?-999 ?-999 ? O1 UNL A 257 mTHR^A 218 50.69 14.61 -2.06 51.50 14.09 -1.79 51.88 16.71 -1.80 52.91 16.04 -1.74 50.51 16.02 -1.78 49.77 16.25 -0.44 2 0 15.19-999 ?-999 ?-999 ? O1 UNL A 257 mGLY.A 219 51.83 18.04 -1.92 50.90 18.41 -1.93 53.13 19.25 -3.51 52.61 18.52 -4.36 53.01 18.89 -2.03-999.99-999.99-999.99 1 0 13.09-999 ?-999 ?-999 ? O1 UNL A 257 mTHR.A 220 53.77 20.37 -3.82 54.11 20.89 -3.04 54.59 19.63 -5.97 55.70 19.20 -5.66 53.95 20.77 -5.21 54.75 22.09 -5.34 2 0 14.35-999 ?-999 ?-999 ? O1 UNL A 257 mLEU.A 221 53.87 19.10 -6.94 52.98 19.54 -7.09 54.89 18.46 -9.01 54.13 18.68 -9.95 54.36 17.97 -7.70 53.26 16.95 -7.96 3 0 15.27-999 ?-999 ?-999 ? O1 UNL A 257 mSER.A 222 56.20 18.65 -9.07 56.70 18.48 -8.22 56.82 17.83 -11.21 56.84 16.69 -10.72 56.81 19.06 -10.30 58.22 19.56 -10.05 2 0 16.02-999 ?-999 ?-999 ? O1 UNL A 257 mASP~A 223 56.77 18.06 -12.52 56.73 19.03 -12.76 55.65 16.00 -13.20 55.83 14.77 -13.26 56.79 16.99 -13.50 58.16 16.29 -13.43 2 0 18.73-999 ?-999 ?-999 ? O1 UNL A 257 mLYS~A 224 54.48 16.54 -12.88 54.46 17.54 -12.93 52.91 14.70 -13.52 52.71 13.53 -13.17 53.33 15.74 -12.47 52.12 16.64 -12.16 2 0 19.64-999 ?-999 ?-999 ? O1 UNL A 257 mGLU~A 225 52.84 15.10 -14.77 53.11 16.05 -14.93 53.25 12.90 -15.87 52.72 11.79 -15.88 52.38 14.17 -15.82 52.30 14.86 -17.17 2 0 23.07-999 ?-999 ?-999 ? O1 UNL A 257 mTHR~A 226 54.56 13.08 -15.85 54.84 14.04 -15.81 55.40 11.11 -14.63 55.35 9.87 -14.71 55.50 11.95 -15.89 56.94 12.46 -16.09 2 0 22.02-999 ?-999 ?-999 ? O1 UNL A 257 mLEU~A 227 55.37 11.76 -13.48 55.45 12.76 -13.56 53.97 10.18 -12.20 54.06 8.98 -11.89 55.22 11.09 -12.22 55.15 12.11 -11.09 3 0 19.27-999 ?-999 ?-999 ? O1 UNL A 257 mMETA 228 52.82 10.76 -12.55 52.91 11.71 -12.84 51.50 8.90 -13.56 51.02 7.79 -13.28 51.54 10.02 -12.51 50.34 10.97 -12.69 2 0 21.86-999 ?-999 ?-999 ? O1 UNL A 257 mASN~A 229 52.00 9.17 -14.75 52.37 10.09 -14.87 52.76 6.88 -15.37 52.30 5.78 -15.61 51.99 8.12 -15.79 52.51 8.63 -17.13 2 0 24.74-999 ?-999 ?-999 ? O1 UNL A 257 mGLU~A 230 53.92 7.08 -14.76 54.17 8.04 -14.65 54.15 5.28 -13.09 54.11 4.05 -13.04 54.75 5.97 -14.29 56.17 6.40 -13.94 2 0 23.16-999 ?-999 ?-999 ? O1 UNL A 257 mLEU~A 231 53.73 6.03 -12.08 53.88 7.02 -12.19 51.86 4.57 -11.28 51.67 3.48 -10.72 53.11 5.39 -10.91 52.77 6.42 -9.84 3 0 21.82-999 ?-999 ?-999 ? O1 UNL A 257 mLYS~A 232 51.04 5.07 -12.20 51.34 5.92 -12.62 50.01 3.03 -13.27 49.08 2.23 -13.35 49.79 4.37 -12.54 48.81 5.33 -13.23 2 0 25.27-999 ?-999 ?-999 ? O1 UNL A 257 mLYS~A 233 51.23 2.77 -13.76 51.90 3.51 -13.68 51.47 0.37 -13.29 51.17 -0.77 -13.58 51.50 1.48 -14.36 52.89 1.45 -14.99 2 0 27.08-999 ?-999 ?-999 ? O1 UNL A 257 mPHE~A 234 51.81 0.73 -12.06 51.98 1.72 -11.96 50.87 -0.06 -9.88 50.44 -1.06 -9.30 51.94 -0.20 -10.96 53.32 0.03 -10.32 3 0 25.83-999 ?-999 ?-999 ? O1 UNL A 257 mILE~A 235 50.43 1.17 -9.60 50.83 1.88 -10.18 48.20 1.88 -9.22 48.12 2.97 -9.81 49.47 1.44 -8.54 49.97 2.48 -7.58 3 0 24.88-999 ?-999 ?-999 ? O1 UNL A 257 mLEU.A 236 47.19 1.03 -9.14 47.36 0.22 -8.58 45.07 2.39 -9.16 44.23 2.95 -9.84 45.95 1.31 -9.83 45.19 0.00 -10.07 3 0 27.85-999 ?-999 ?-999 ? O1 UNL A 257 mGLN.A 237 45.28 2.68 -7.87 46.01 2.15 -7.46 45.45 4.79 -6.67 46.06 4.66 -5.60 44.48 3.69 -7.15 43.73 3.08 -5.95 2 0 26.45-999 ?-999 ?-999 ? O1 UNL A 257 mVAL^A 238 45.66 5.81 -7.50 45.15 5.73 -8.36 45.75 8.23 -7.20 45.01 8.48 -8.15 46.56 6.93 -7.18 47.74 7.09 -8.17 3 0 23.34-999 ?-999 ?-999 ? O1 UNL A 257 mPHE^A 239 45.89 9.04 -6.16 46.53 8.69 -5.47 46.04 11.49 -5.66 47.08 11.30 -5.03 45.15 10.32 -6.05 44.08 10.20 -4.96 3 0 22.77-999 ?-999 ?-999 ? O1 UNL A 257 mILE^A 240 45.63 12.69 -6.08 44.83 12.66 -6.68 45.37 14.49 -4.65 44.19 14.77 -4.93 46.29 13.94 -5.71 46.40 14.95 -6.85 3 0 20.83-999 ?-999 ?-999 ? O1 UNL A 257 mMETA 241 45.89 14.64 -3.45 46.86 14.41 -3.38 44.65 16.55 -2.48 45.28 17.35 -3.15 45.10 15.11 -2.34 45.90 15.05 -1.04 2 0 20.56-999 ?-999 ?-999 ? O1 UNL A 257 mASN.A 242 43.54 16.82 -1.80 43.15 16.02 -1.34 43.13 18.45 -0.19 42.63 17.70 0.65 42.94 18.13 -1.70 41.47 18.07 -2.12 2 0 22.43-999 ?-999 ?-999 ? O1 UNL A 257 mPRO.A 243 43.90 19.49 0.16 43.95 19.58 1.15 45.88 19.79 -1.32 46.46 18.84 -0.73 44.61 20.42 -0.71 44.97 21.58 0.24 3 0 20.84-999 ?-999 ?-999 ? O1 UNL A 257 mALA.A 244 46.28 20.31 -2.47 45.69 21.06 -2.79 48.79 20.42 -2.66 49.87 20.08 -3.14 47.47 19.85 -3.21 47.33 20.16 -4.72 2 0 18.73-999 ?-999 ?-999 ? O1 UNL A 257 mASN.A 245 48.70 21.30 -1.66 47.76 21.51 -1.38 49.51 22.37 0.35 48.33 22.43 0.73 49.86 21.90 -1.05 50.38 23.08 -1.90 2 0 16.30-999 ?-999 ?-999 ? O1 UNL A 257 mASN~A 246 50.54 22.67 1.13 51.42 22.50 0.70 49.44 22.45 3.43 48.76 23.04 4.27 50.40 23.20 2.49 50.03 24.69 2.37 2 0 15.66-999 ?-999 ?-999 ? O1 UNL A 257 mILE~A 247 49.42 21.12 3.29 50.04 20.78 2.58 49.00 20.26 5.63 48.17 20.02 6.52 48.57 20.25 4.12 48.53 18.80 3.52 3 0 16.50-999 ?-999 ?-999 ? O1 UNL A 257 mASP~A 248 50.29 20.55 5.86 50.80 20.68 5.01 50.16 21.54 8.22 50.02 21.14 9.38 50.91 20.67 7.20 52.31 21.29 7.06 2 0 14.79-999 ?-999 ?-999 ? O1 UNL A 257 mMETA 249 49.72 22.73 7.78 49.92 22.89 6.82 47.58 23.18 8.85 47.02 23.34 9.94 49.01 23.69 8.65 48.96 25.11 8.05 2 0 17.71-999 ?-999 ?-999 ? C2 EDO A 258 mGLN~A 250 47.01 22.63 7.77 47.56 22.67 6.94 45.75 20.89 8.85 44.88 20.78 9.73 45.68 22.02 7.82 45.25 21.49 6.44 2 0 20.19-999 ?-999 ?-999 ? O1 UNL A 257 mALA~A 251 46.81 20.08 8.75 47.41 20.28 7.97 47.29 19.52 11.12 46.63 19.06 12.07 47.09 18.99 9.69 48.32 18.21 9.25 2 0 18.82-999 ?-999 ?-999 ? O1 UNL A 257 mLEU~A 252 48.20 20.49 11.28 48.65 20.77 10.43 47.24 21.72 13.22 47.12 21.75 14.45 48.49 21.07 12.59 49.63 22.10 12.50 3 0 16.49-999 ?-999 ?-999 ? C2 EDO A 258 mLEU~A 253 46.33 22.24 12.39 46.58 22.16 11.42 44.05 21.85 13.34 43.26 22.15 14.24 45.09 22.87 12.86 44.47 23.76 11.78 3 0 16.96-999 ?-999 ?-999 ? C2 EDO A 258 mTHR~A 254 44.04 20.66 12.75 44.74 20.56 12.03 43.38 18.93 14.48 42.47 18.32 15.06 43.10 19.60 13.12 43.06 18.48 12.02 2 0 19.91-999 ?-999 ?-999 ? C2 EDO A 258 mCYH~A 255 44.60 19.07 15.01 45.19 19.67 14.47 45.28 19.33 17.47 45.24 20.56 17.36 45.02 18.41 16.26 46.30 17.65 15.97 2 0 18.21-999 ?-999 ?-999 ? C2 EDO A 258 mGLU.A 256 45.57 18.69 18.61 45.56 17.70 18.53 47.25 20.08 19.78 47.81 20.49 20.79 45.88 19.39 19.86 45.85 18.41 21.04 2 0 15.91-999 ?-999 ?-999 ? C2 EDO A 258