HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-JUL-07 2QNU COMPND UNCHARACTERIZED PROTEIN PA0076; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; SOURCE 3 ORGANISM_TAXID: 208964; SOURCE 4 STRAIN: PAO1, 1C, PRS 101, LMG 12228; SOURCE 5 ATCC: 15692; SOURCE 6 GENE: PA0076; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: P11 AUTHOR E.V.FILIPPOVA,M.CHRUSZCZ,T.SKARINA,O.KAGAN,M.CYMBOROWSKI, AUTHOR 2 A.SAVCHENKO,A.M.EDWARDS,A.JOACHIMIAK,W.MINOR,MIDWEST CENTER AUTHOR 3 FOR STRUCTURAL GENOMICS (MCSG) HET MLZ A 9 10 HET MSE A 37 8 HET MSE A 77 8 HET MSE A 196 8 HET MLZ B 9 10 HET MSE B 37 8 HET MSE B 77 8 HET MSE B 196 8 HET ACT A 227 4 HET ACT B 227 4 HET ACT A 228 4 HET PGE A 229 10 SITE 1 AC1 8 HIS A 182 LEU A 195 ARG A 197 HOH A 262 SITE 1 AC2 8 GLN A 150 SER A 160 ALA A 171 LEU A 172 SITE 1 AC3 2 LEU A 53 ALA B 189 SITE 1 AC4 4 VAL A 4 ALA A 137 LEU A 139 HOH A 231 mVAL.A 4 44.17 51.10 41.28 43.81 51.95 41.66 44.19 48.55 41.46 44.06 48.47 42.66 44.71 49.84 40.73 46.28 49.83 40.68 3 0 -4.27-999 ?-999 ?-999 ? C2 PGE A 229s mGLY^A 5 43.95 47.52 40.66 44.16 47.70 39.70 43.98 45.19 40.26 44.76 45.50 39.35 43.41 46.25 41.17-999.99-999.99-999.99 1 0 6.34-999 ?-999 ?-999 ? C3 PGE A 229 mPHE^A 6 43.62 43.94 40.52 42.99 43.84 41.29 43.04 41.80 39.56 42.06 41.78 40.33 44.13 42.85 39.71 45.41 42.29 40.36 3 0 8.55-999 ?-999 ?-999 ? N MLZ A 9 mTYR^A 7 43.19 40.98 38.54 43.96 41.18 37.93 43.03 38.83 37.61 43.73 39.10 36.62 42.30 39.89 38.36 41.06 40.24 37.58 3 0 5.88-999 ?-999 ?-999 ? N MLZ A 9 mGLY^A 8 42.87 37.60 38.11 42.49 37.59 39.03 43.60 35.24 38.20 42.94 35.00 39.23 43.22 36.40 37.32-999.99-999.99-999.99 1 0 2.41-999 ?-999 ?-999 ? N MLZ A 9 mLEU.A 10 46.86 33.20 40.26 45.97 33.17 39.81 48.57 31.84 41.37 47.72 31.13 41.89 48.18 33.24 40.93 48.08 34.09 42.23 3 0 2.51-999 ?-999 ?-999 ? C MLZ A 9 mALA.A 11 49.85 31.48 41.26 50.46 32.20 40.93 50.02 29.68 43.03 49.80 28.50 43.31 50.30 30.11 41.59 51.78 29.93 41.31 2 0 5.72-999 ?-999 ?-999 ? C MLZ A 9 mGLY.A 12 50.04 30.64 43.94 50.27 31.55 43.60 48.26 30.18 45.66 47.94 29.98 46.79 49.74 30.35 45.33-999.99-999.99-999.99 1 0 7.77-999 ?-999 ?-999 ? C MLZ A 9 mARG.A 13 47.34 30.28 44.72 47.68 30.50 43.81 45.26 29.24 44.02 45.68 29.18 42.90 45.96 30.07 45.08 45.25 31.39 45.40 2 0 7.04-999 ?-999 ?-999 ? C MLZ A 9 mGLY.A 14 44.22 28.54 44.46 43.98 28.71 45.41 42.43 28.27 42.78 42.26 27.93 41.64 43.51 27.60 43.61-999.99-999.99-999.99 1 0 6.20-999 ?-999 ?-999 ? CE MLZ A 9 mASP.A 15 41.74 29.26 43.31 42.01 29.48 44.25 41.12 31.26 41.85 42.22 31.77 42.10 40.68 29.93 42.52 39.47 30.14 43.40 2 0 4.60-999 ?-999 ?-999 ? CE MLZ A 9 mPHE.A 16 40.24 31.79 40.99 39.54 31.15 40.68 40.46 34.10 41.74 39.89 33.85 42.79 40.32 33.18 40.55 39.10 33.57 39.74 3 0 4.42-999 ?-999 ?-999 ? CE MLZ A 9 mVAL^A 17 41.31 35.10 41.59 41.82 35.09 40.73 41.34 37.52 41.98 41.69 37.72 40.84 41.48 36.12 42.62 42.83 35.98 43.34 3 0 6.00-999 ?-999 ?-999 ? N MLZ A 9 mSER^A 18 40.80 38.46 42.74 40.68 38.21 43.70 40.30 40.71 43.30 39.65 40.41 44.30 40.42 39.75 42.19 39.04 39.70 41.57 2 0 8.04-999 ?-999 ?-999 ? N MLZ A 9 mARG^A 19 40.98 41.83 43.17 41.58 41.86 42.37 40.82 44.21 43.34 41.51 44.35 42.33 40.84 42.90 44.10 42.02 42.89 45.04 2 0 8.25-999 ?-999 ?-999 ? C3 PGE A 229 mGLY.A 20 40.03 45.15 43.86 39.42 44.87 44.60 39.40 46.77 42.05 39.53 47.88 41.56 40.05 46.49 43.38-999.99-999.99-999.99 1 0 5.37-999 ?-999 ?-999 ? C3 PGE A 229 mLEU.A 21 38.68 45.82 41.47 38.56 44.98 41.99 36.64 45.75 40.12 36.20 44.75 40.65 38.13 46.05 40.14 38.84 45.19 39.12 3 0 8.30-999 ?-999 ?-999 ? C3 PGE A 229 mPRO~A 22 35.85 46.62 39.49 36.27 47.43 39.09 34.11 45.24 38.36 34.91 45.05 37.42 34.43 46.28 39.44 33.76 47.63 39.09 3 0 10.93-999 ?-999 ?-999 ? C3 PGE A 229 mASN~A 23 32.90 44.70 38.45 32.33 45.08 39.19 32.22 44.18 36.15 32.33 43.47 35.17 32.44 43.65 37.56 31.15 43.01 38.11 2 0 14.56-999 ?-999 ?-999 ? C3 PGE A 229 mTHR~A 24 31.93 45.45 36.04 31.77 45.90 36.92 33.17 46.04 33.95 33.18 46.13 32.72 31.85 46.12 34.75 31.49 47.60 34.97 2 0 15.57-999 ?-999 ?-999 ? O2 PGE A 229 mPHE~A 25 34.29 45.86 34.65 34.19 45.97 35.64 35.78 44.01 33.88 36.14 43.49 32.81 35.55 45.54 33.96 36.76 46.15 34.68 3 0 14.16-999 ?-999 ?-999 ? O2 PGE A 229 mVAL~A 26 35.65 43.34 35.03 35.20 43.88 35.74 35.31 40.99 34.32 35.89 40.14 33.61 36.13 41.95 35.22 36.10 41.49 36.71 3 0 11.60-999 ?-999 ?-999 ? N MLZ A 9 mGLU~A 27 33.98 41.20 34.29 33.66 41.99 34.81 33.47 40.25 32.08 33.78 39.19 31.55 33.10 40.30 33.55 31.61 40.67 33.76 2 0 13.61-999 ?-999 ?-999 ? N MLZ A 9 mPRO~A 28 33.51 41.42 31.41 33.27 42.25 31.90 35.40 41.03 29.80 35.73 40.52 28.74 33.92 41.38 30.04 33.59 42.79 29.54 3 0 14.92-999 ?-999 ?-999 ? N MLZ A 9 mTRP~A 29 36.27 41.36 30.73 35.88 41.79 31.54 37.93 39.55 30.61 38.63 38.99 29.76 37.66 41.11 30.57 38.40 41.79 31.68 3 0 12.02-999 ?-999 ?-999 ? N MLZ A 9 mASP~A 30 37.38 38.94 31.65 36.96 39.59 32.29 36.82 36.77 30.65 37.48 35.94 30.10 37.39 37.48 31.86 36.65 37.13 33.14 2 0 9.84-999 ?-999 ?-999 ? N MLZ A 9 mALA~A 31 35.67 37.21 30.13 35.26 37.98 30.61 35.98 36.70 27.74 36.14 35.72 26.96 35.07 36.60 28.95 33.69 37.26 28.67 2 0 12.85-999 ?-999 ?-999 ? CM MLZ A 9 mTRP~A 32 36.65 37.84 27.61 36.52 38.49 28.36 38.69 37.21 26.57 39.03 36.55 25.61 37.50 38.10 26.46 37.91 39.57 26.32 3 0 13.87-999 ?-999 ?-999 ? N MLZ A 9 mLEU~A 33 39.33 37.18 27.72 38.95 37.80 28.40 40.14 34.82 27.81 40.88 34.06 27.24 40.50 36.30 27.93 41.10 36.49 29.31 3 0 10.85-999 ?-999 ?-999 ? N MLZ A 9 mALA~A 34 39.02 34.42 28.35 38.53 35.16 28.80 38.34 32.54 26.84 38.75 31.46 26.47 38.56 33.01 28.27 37.31 32.85 29.10 2 0 9.85-999 ?-999 ?-999 ? CM MLZ A 9 mSER~A 35 37.72 33.36 26.02 37.39 34.20 26.46 38.81 32.99 23.83 38.93 32.22 22.90 37.52 33.06 24.61 36.72 34.19 23.99 2 0 13.30-999 ?-999 ?-999 ? CM MLZ A 9 mGLY~A 36 39.74 33.88 24.16 39.49 34.50 24.90 41.85 32.80 24.01 42.48 32.14 23.22 40.99 33.95 23.50-999.99-999.99-999.99 1 0 14.17-999 ?-999 ?-999 ? CM MLZ A 9 mMETA 37 41.88 32.58 25.30 41.46 33.31 25.83 42.06 29.97 25.05 42.83 29.31 24.40 42.52 31.28 25.84 42.37 31.17 27.33 2 0 11.11-999 ?-999 ?-999 ? CM MLZ A 9 mARG~A 38 40.76 29.73 24.96 40.18 30.39 25.44 40.56 28.61 22.71 40.93 27.60 22.17 40.26 28.59 24.19 38.76 28.47 24.40 2 0 12.25-999 ?-999 ?-999 ? CM MLZ A 9 mALA~A 39 40.37 29.74 22.03 40.02 30.52 22.55 42.12 29.46 20.38 42.44 28.69 19.51 40.66 29.78 20.60 40.29 31.10 19.97 2 0 15.89-999 ?-999 ?-999 ? CM MLZ A 9 mSER~A 40 43.01 30.06 21.17 42.63 30.63 21.89 44.87 28.38 21.16 45.72 27.84 20.44 44.44 29.85 20.93 45.27 30.84 21.76 2 0 15.40-999 ?-999 ?-999 ? CH3 ACT A 228 mGLN~A 41 44.28 27.75 22.16 43.71 28.38 22.70 43.98 25.42 21.29 44.69 24.50 20.87 44.43 26.30 22.45 43.69 25.96 23.76 2 0 14.44-999 ?-999 ?-999 ? CM MLZ A 9 mASP~A 42 42.83 25.74 20.72 42.33 26.50 21.12 43.31 25.12 18.40 43.57 24.12 17.72 42.37 25.01 19.58 40.99 25.50 19.18 2 0 17.15-999 ?-999 ?-999 ? CM MLZ A 9 mGLU~A 43 43.75 26.36 18.15 43.37 27.05 18.75 46.08 26.02 17.24 46.62 25.45 16.31 44.71 26.66 17.08 44.90 28.16 16.99 2 0 19.01-999 ?-999 ?-999 ? CH3 ACT A 228 mLEU~A 44 46.69 26.18 18.40 46.12 26.60 19.11 48.19 24.31 19.03 49.24 23.70 18.84 48.07 25.76 18.57 48.82 26.69 19.54 3 0 16.67-999 ?-999 ?-999 ? CH3 ACT A 228 mGLY~A 45 47.13 23.79 19.65 46.37 24.43 19.74 48.27 22.08 21.03 48.48 22.68 22.09 47.09 22.42 20.14-999.99-999.99-999.99 1 0 16.91-999 ?-999 ?-999 ? CH3 ACT A 228 mALA.A 46 49.04 21.09 20.58 48.78 20.77 19.67 51.26 21.54 21.59 51.94 21.52 22.61 50.15 20.52 21.36 50.73 19.27 20.63 2 0 16.21-999 ?-999 ?-999 ? CH3 ACT A 228 mALA~A 47 51.41 22.44 20.64 50.79 22.33 19.86 51.94 24.73 21.62 52.70 25.69 21.81 52.40 23.50 20.72 52.74 23.94 19.28 2 0 14.87-999 ?-999 ?-999 ? CH3 ACT A 228 mTRP~A 48 50.74 24.68 22.19 50.28 23.79 22.09 50.96 26.18 24.17 51.38 27.34 24.39 50.17 25.85 22.91 48.70 25.59 23.31 3 0 12.17-999 ?-999 ?-999 ? CH3 ACT A 228 mLEU~A 49 51.14 25.16 25.01 50.87 24.27 24.66 53.06 26.02 26.31 53.35 26.98 27.05 51.69 25.38 26.34 51.74 24.08 27.10 3 0 9.15-999 ?-999 ?-999 ? CH3 ACT A 228 mASP~A 50 53.88 25.52 25.41 53.48 24.79 24.87 55.23 27.49 24.77 55.99 28.31 25.24 55.25 26.01 25.24 55.99 25.12 24.22 2 0 9.82-999 ?-999 ?-999 ? O ACT A 228 mALA~A 51 54.32 27.79 23.85 53.82 27.00 23.50 53.62 30.08 24.54 54.19 31.10 24.75 54.09 29.16 23.41 53.13 29.19 22.20 2 0 10.55-999 ?-999 ?-999 ? CH3 ACT A 228 mTYR~A 52 52.61 29.69 25.29 52.24 28.80 25.02 53.10 30.72 27.48 53.17 31.82 28.05 52.07 30.46 26.38 50.87 29.70 26.94 3 0 7.46-999 ?-999 ?-999 ? CH3 ACT A 228 mLEU~A 53 53.86 29.69 27.82 53.79 28.89 27.23 55.97 30.66 28.71 56.61 31.12 29.65 54.73 29.79 28.99 55.15 28.40 29.45 3 0 -4.98-999 ?-999 ?-999 ? O ACT A 228s mTHR~A 54 56.29 30.87 27.44 55.73 30.37 26.79 56.94 33.13 26.47 57.78 33.97 26.11 57.40 31.77 27.06 58.33 31.07 26.03 2 0 7.18-999 ?-999 ?-999 ? O ACT A 228 mSER~A 55 55.62 33.35 26.37 55.03 32.64 26.76 55.36 35.78 26.59 55.54 35.65 27.82 55.09 34.54 25.74 53.57 34.42 25.48 2 0 8.94-999 ?-999 ?-999 ? O ACT A 228 mPRO.A 56 55.34 37.00 25.96 55.10 36.96 24.99 54.59 38.72 27.63 53.43 38.33 27.50 55.63 38.28 26.63 55.55 39.30 25.47 3 0 10.43-999 ?-999 ?-999 ? O ACT A 228 mLEU.A 57 54.99 39.53 28.60 55.97 39.47 28.79 53.56 41.54 28.33 54.37 42.05 27.53 54.00 40.41 29.30 54.53 41.00 30.59 3 0 10.75-999 ?-999 ?-999 ? O ACT A 228 mTRP^A 58 52.26 41.83 28.33 51.73 41.32 29.01 51.12 43.94 28.20 50.22 43.75 29.03 51.67 42.81 27.40 50.53 42.23 26.53 3 0 13.87-999 ?-999 ?-999 ? O ACT A 227 mARG^A 59 51.64 45.16 27.89 52.43 45.11 27.29 49.95 46.80 27.47 50.01 46.52 26.25 51.08 46.45 28.39 52.15 47.53 28.32 2 0 12.65-999 ?-999 ?-999 ? O ACT A 227 mPHE^A 60 48.91 47.39 28.02 49.00 47.57 29.00 47.08 49.08 27.57 47.20 49.52 28.68 47.75 47.72 27.17 46.70 46.58 27.17 3 0 10.91-999 ?-999 ?-999 ? O ACT A 227 mALA^A 61 46.31 49.64 26.64 46.36 49.18 25.75 44.22 50.56 26.08 44.30 50.34 24.91 45.47 50.81 26.88 46.18 52.00 26.35 2 0 10.45-999 ?-999 ?-999 ? O ACT A 227 mILE^A 62 43.08 50.52 26.74 43.17 50.75 27.71 40.86 51.35 26.32 40.61 51.81 27.43 41.82 50.18 26.12 41.33 48.85 26.73 3 0 11.52-999 ?-999 ?-999 ? OXT ACT A 227 mALA.A 63 40.27 51.75 25.21 40.48 51.19 24.41 38.09 52.72 25.89 37.55 51.58 26.01 39.41 52.90 25.16 39.12 53.28 23.71 2 0 11.81-999 ?-999 ?-999 ? OXT ACT A 227 mPRO.A 64 37.53 53.86 26.36 38.03 54.72 26.23 35.25 53.05 26.17 35.28 53.18 24.95 36.25 53.77 27.01 35.83 55.26 27.15 3 0 15.36-999 ?-999 ?-999 ? OXT ACT A 227 mGLY.A 65 34.37 52.31 26.82 34.53 52.23 27.81 33.54 50.24 25.70 32.62 49.54 25.35 33.28 51.67 26.15-999.99-999.99-999.99 1 0 17.25-999 ?-999 ?-999 ? OXT ACT A 227 mLEU.A 66 34.79 49.83 25.66 35.45 50.55 25.88 35.00 47.45 26.47 34.60 46.36 26.23 35.16 48.44 25.31 36.59 48.39 24.77 3 0 15.92-999 ?-999 ?-999 ? OXT ACT A 227 mLEU.A 67 35.33 47.85 27.69 35.67 48.79 27.70 34.54 47.86 30.02 35.15 48.10 31.09 35.22 47.09 28.90 36.62 46.72 29.37 3 0 17.73-999 ?-999 ?-999 ? C1 PGE A 229 mGLY.A 68 33.31 48.28 29.78 32.89 47.84 28.99 32.97 50.70 30.14 33.70 50.86 29.16 32.66 49.30 30.64-999.99-999.99-999.99 1 0 17.18-999 ?-999 ?-999 ? O2 PGE A 229 mGLY.A 69 32.42 51.70 30.84 31.93 51.39 31.65 33.88 53.76 30.63 34.21 54.70 29.91 32.53 53.11 30.46-999.99-999.99-999.99 1 0 16.90-999 ?-999 ?-999 ? C1 PGE A 229 mGLU.A 70 34.69 53.23 31.55 34.35 52.41 32.00 37.02 53.28 30.90 36.87 52.20 30.31 35.96 53.79 31.86 36.39 53.42 33.28 2 0 13.66-999 ?-999 ?-999 ? C1 PGE A 229 mALA^A 71 38.05 54.06 30.69 37.95 54.98 31.08 39.95 52.70 30.96 39.66 52.76 32.17 39.22 53.61 29.97 40.12 54.77 29.57 2 0 13.85-999 ?-999 ?-999 ? C1 PGE A 229 mVAL^A 72 40.85 51.87 30.41 40.96 52.02 29.43 43.03 50.73 30.64 43.24 50.74 29.45 41.60 50.84 31.17 40.98 49.40 31.07 3 0 12.34-999 ?-999 ?-999 ? C1 PGE A 229 mTHR^A 73 43.99 50.68 31.56 43.63 50.78 32.49 45.92 49.50 32.29 45.42 49.42 33.40 45.41 50.50 31.25 46.25 51.79 31.28 2 0 11.96-999 ?-999 ?-999 ? O1 PGE A 229 mGLY^A 74 46.92 48.74 31.91 47.21 48.88 30.96 48.48 46.88 32.09 48.86 47.21 31.00 47.52 47.78 32.84-999.99-999.99-999.99 1 0 11.85-999 ?-999 ?-999 ? O1 PGE A 229 mVAL^A 75 48.90 45.79 32.73 48.57 45.74 33.68 49.08 43.40 32.40 48.53 43.15 33.49 49.75 44.78 32.13 51.14 44.82 32.72 3 0 12.49-999 ?-999 ?-999 ? O MLZ A 9 mVAL^A 76 49.17 42.51 31.41 49.57 42.88 30.57 49.88 40.14 31.27 50.61 40.31 30.29 48.71 41.12 31.55 47.47 40.86 30.68 3 0 9.77-999 ?-999 ?-999 ? O MLZ A 9 mMETA 77 50.04 39.17 32.17 49.35 39.21 32.89 50.44 36.70 32.12 49.52 36.39 32.89 51.08 38.14 32.15 51.84 38.21 33.45 2 0 7.96-999 ?-999 ?-999 ? CH3 ACT A 228 mPRO^A 78 51.01 35.79 31.30 51.68 36.19 30.67 50.82 33.90 32.82 51.80 34.28 33.49 50.65 34.34 31.38 51.70 33.67 30.46 3 0 5.02-999 ?-999 ?-999 ? CH3 ACT A 228 mSER^A 79 49.87 33.15 33.34 49.12 32.94 32.71 49.23 31.28 34.87 48.83 30.65 33.89 49.92 32.67 34.72 49.29 33.74 35.67 2 0 3.75-999 ?-999 ?-999 ? CH3 ACT A 228 mILE^A 80 49.14 30.82 36.10 49.45 31.49 36.77 48.08 29.56 37.83 48.54 30.33 38.60 48.65 29.49 36.45 49.90 28.47 36.40 3 0 4.64-999 ?-999 ?-999 ? CB MLZ A 9 mASP^A 81 47.11 28.71 38.21 46.70 28.18 37.47 47.48 27.47 40.34 48.30 26.78 39.72 46.70 28.59 39.63 45.15 28.40 39.85 2 0 4.28-999 ?-999 ?-999 ? CB MLZ A 9 mARG^A 82 47.28 27.37 41.64 46.67 28.08 41.99 47.70 24.85 42.01 48.57 23.96 42.31 47.87 26.32 42.48 47.32 26.41 43.88 2 0 7.96-999 ?-999 ?-999 ? CB MLZ A 9 mVAL^A 83 46.62 24.58 41.29 46.02 25.36 41.11 46.53 23.06 39.33 45.90 22.18 38.71 46.35 23.25 40.81 44.96 22.77 41.26 3 0 8.04-999 ?-999 ?-999 ? NZ MLZ A 9 mGLY^A 84 47.42 23.83 38.74 47.77 24.59 39.30 46.99 24.05 36.24 47.25 23.70 35.10 47.85 23.57 37.38-999.99-999.99-999.99 1 0 8.12-999 ?-999 ?-999 ? CM MLZ A 9 mARG^A 85 45.96 24.83 36.53 45.82 25.01 37.51 45.58 26.80 35.02 45.85 27.67 35.84 45.10 25.37 35.48 43.65 25.44 35.98 2 0 4.86-999 ?-999 ?-999 ? CM MLZ A 9 mTYR^A 86 45.74 26.97 33.71 45.41 26.22 33.14 45.36 29.32 32.95 44.26 29.14 32.42 46.35 28.16 33.18 47.10 27.88 31.92 3 0 5.54-999 ?-999 ?-999 ? CD MLZ A 9 mPHE^A 87 45.79 30.52 33.33 46.67 30.52 33.82 45.81 32.95 33.38 46.56 32.91 34.35 44.98 31.71 33.02 43.69 31.69 33.81 3 0 4.74-999 ?-999 ?-999 ? CB MLZ A 9 mPRO^A 88 45.76 34.00 32.54 45.13 33.95 31.76 46.33 35.89 34.14 45.21 35.83 34.72 46.62 35.12 32.83 46.43 36.02 31.60 3 0 5.36-999 ?-999 ?-999 ? N MLZ A 9 mLEU^A 89 47.34 36.58 34.60 48.20 36.41 34.11 47.34 38.93 35.14 48.26 39.22 34.37 47.23 37.48 35.71 48.31 37.26 36.70 3 0 4.20-999 ?-999 ?-999 ? O MLZ A 9 mTHR^A 90 46.39 39.78 35.57 45.80 39.43 36.29 46.20 42.11 36.19 45.41 41.91 37.12 46.24 41.11 35.04 44.92 41.26 34.27 2 0 7.31-999 ?-999 ?-999 ? N MLZ A 9 mVAL^A 91 47.05 43.15 36.12 47.77 43.03 35.43 46.40 45.49 36.08 46.87 45.73 34.97 46.94 44.35 36.96 48.28 44.76 37.60 3 0 10.11-999 ?-999 ?-999 ? N MLZ A 9 mALA^A 92 45.32 46.10 36.55 45.06 45.82 37.48 44.18 48.29 36.61 43.79 48.19 37.77 44.60 47.09 35.77 43.44 46.51 35.09 2 0 9.69-999 ?-999 ?-999 ? C1 PGE A 229 mCYH^A 93 44.22 49.43 35.94 44.59 49.33 35.02 42.68 51.26 35.56 42.88 51.43 34.35 43.78 50.70 36.46 44.99 51.67 36.50 2 0 7.12-999 ?-999 ?-999 ? C1 PGE A 229 mLEU^A 94 41.52 51.53 36.16 41.46 51.24 37.12 40.60 53.72 35.51 40.86 54.30 36.56 40.44 52.20 35.46 39.08 51.86 36.09 3 0 8.38-999 ?-999 ?-999 ? C1 PGE A 229 mLEU^A 95 40.44 54.35 34.35 40.14 53.74 33.62 39.42 56.43 33.63 38.58 55.78 33.01 40.69 55.76 34.15 41.78 55.97 33.13 3 0 9.69-999 ?-999 ?-999 ? C1 PGE A 229 mPRO^A 96 39.29 57.75 33.84 40.01 58.16 34.40 38.03 58.42 31.73 39.02 58.27 31.02 38.12 58.46 33.24 38.26 59.90 33.77 3 0 12.37-999 ?-999 ?-999 ? C1 PGE A 229 mALA^A 97 36.82 58.59 31.23 36.12 58.77 31.93 37.24 59.63 28.97 37.44 59.51 27.75 36.55 58.52 29.78 35.03 58.59 29.57 2 0 15.47-999 ?-999 ?-999 ? CH3 ACT B 227 mASN^A 98 37.59 60.73 29.63 37.26 60.77 30.57 39.90 61.63 29.26 40.66 62.58 29.10 38.39 61.77 28.99 37.95 63.17 29.43 2 0 13.13-999 ?-999 ?-999 ? CH3 ACT B 227 mALA^A 99 40.34 60.43 29.64 39.63 59.73 29.73 42.61 60.30 28.61 42.16 59.96 27.55 41.78 60.20 29.87 42.01 58.85 30.49 2 0 13.96-999 ?-999 ?-999 ? CH3 ACT B 227 mASP^A 100 43.85 60.76 28.79 44.08 60.98 29.74 45.52 59.59 27.47 46.69 59.40 27.92 44.81 60.92 27.73 45.86 61.97 28.16 2 0 12.06-999 ?-999 ?-999 ? CH3 ACT B 227 mLEU^A 101 44.86 58.69 26.75 43.96 58.99 26.43 46.67 57.52 25.51 47.67 56.81 25.60 45.48 57.36 26.47 44.48 56.37 25.92 3 0 10.80-999 ?-999 ?-999 ? OXT ACT A 227 mGLY^A 102 46.55 58.47 24.60 45.62 58.84 24.53 49.00 59.17 24.47 50.02 58.62 24.03 47.67 58.94 23.79-999.99-999.99-999.99 1 0 9.05-999 ?-999 ?-999 ? OXT ACT A 227 mGLY^A 103 49.01 60.00 25.52 48.11 60.38 25.76 50.65 59.16 27.09 51.81 59.03 27.50 50.22 60.31 26.24-999.99-999.99-999.99 1 0 12.12-999 ?-999 ?-999 ? OXT ACT A 227 mLEU^A 104 49.72 58.29 27.39 48.81 58.50 27.02 50.75 56.06 27.34 51.79 55.55 27.69 50.04 57.13 28.20 48.76 56.63 28.77 3 0 12.37-999 ?-999 ?-999 ? OXT ACT A 227 mVAL^A 105 50.18 55.75 26.19 49.30 56.20 26.00 52.14 55.42 24.80 53.18 54.76 24.69 50.81 54.83 25.29 49.87 54.55 24.11 3 0 9.06-999 ?-999 ?-999 ? O ACT A 227 mGLY^A 106 52.09 56.71 24.50 51.19 57.12 24.57 54.06 58.02 25.23 54.84 58.88 24.99 53.30 57.42 24.09-999.99-999.99-999.99 1 0 10.14-999 ?-999 ?-999 ? O ACT A 227 mGLY^A 107 53.83 57.58 26.45 53.20 56.80 26.49 55.54 57.32 28.25 55.95 56.27 27.73 54.44 58.17 27.62-999.99-999.99-999.99 1 0 13.63-999 ?-999 ?-999 ? O ACT A 227 mASP^A 108 56.03 57.78 29.39 55.56 58.59 29.75 56.71 55.72 30.41 55.51 55.48 30.62 57.15 57.13 30.04 57.59 57.90 31.27 2 0 16.35-999 ?-999 ?-999 ? O ACT A 227 mASP^A 109 57.69 54.82 30.47 58.60 55.23 30.34 57.31 53.01 32.19 56.87 51.92 32.51 57.45 53.38 30.70 58.63 52.55 30.12 2 0 16.21-999 ?-999 ?-999 ? O ACT A 227 mGLY^A 110 57.68 53.92 33.07 57.77 54.84 32.68 56.82 52.92 35.25 57.08 52.03 36.08 57.94 53.61 34.48-999.99-999.99-999.99 1 0 15.21-999 ?-999 ?-999 ? O1 PGE A 229 mTRP^A 111 55.59 53.36 35.02 55.54 54.10 34.35 54.32 51.32 35.27 54.16 50.42 36.12 54.44 52.78 35.70 53.14 53.53 35.37 3 0 11.68-999 ?-999 ?-999 ? O1 PGE A 229 mPHE^A 112 54.46 51.09 33.96 54.67 51.90 33.41 55.48 48.81 33.86 55.26 47.59 34.09 54.32 49.76 33.41 54.19 49.84 31.88 3 0 13.69-999 ?-999 ?-999 ? O1 PGE A 229 mGLU^A 113 56.69 49.37 34.02 56.75 50.34 33.78 57.52 48.17 35.97 57.69 47.02 36.34 57.80 48.57 34.52 59.14 49.29 34.35 2 0 15.97-999 ?-999 ?-999 ? O1 PGE A 229 mGLN^A 114 57.04 49.12 36.78 57.00 50.02 36.36 55.58 47.66 38.19 55.63 46.75 39.02 56.62 48.81 38.18 56.03 50.07 38.90 2 0 13.32-999 ?-999 ?-999 ? O1 PGE A 229 mVAL^A 115 54.63 47.71 37.26 54.72 48.46 36.62 54.15 45.38 36.77 53.82 44.34 37.32 53.57 46.69 37.24 52.36 47.11 36.40 3 0 12.34-999 ?-999 ?-999 ? O1 PGE A 229 mGLU^A 116 55.06 45.42 35.79 55.24 46.34 35.45 56.44 43.52 36.47 56.14 42.40 36.81 55.69 44.19 35.29 56.58 44.43 34.04 2 0 13.36-999 ?-999 ?-999 ? O MLZ A 9 mSER^A 117 57.31 44.26 37.15 57.45 45.18 36.79 57.05 43.05 39.32 57.30 41.90 39.73 58.00 43.73 38.34 58.82 44.82 39.03 2 0 14.00-999 ?-999 ?-999 ? O ACT A 228 mLEU^A 118 55.91 43.66 39.64 55.77 44.54 39.17 54.38 41.73 40.17 54.27 40.75 40.97 54.98 43.05 40.61 53.83 43.99 40.93 3 0 11.92-999 ?-999 ?-999 ? O MLZ A 9 mLEU^A 119 53.95 41.72 38.91 54.02 42.60 38.45 54.50 39.41 38.28 54.21 38.29 38.64 53.42 40.54 38.27 53.02 40.87 36.84 3 0 8.78-999 ?-999 ?-999 ? O MLZ A 9 mLEU^A 120 55.73 39.73 37.90 55.90 40.71 37.75 57.06 38.08 39.05 57.29 36.88 39.13 56.73 38.70 37.71 58.03 39.24 37.07 3 0 8.95-999 ?-999 ?-999 ? O ACT A 228 mSER^A 121 57.07 38.91 40.08 56.87 39.86 39.83 56.44 37.38 41.90 56.84 36.58 42.75 57.35 38.50 41.44 57.22 39.71 42.41 2 0 11.04-999 ?-999 ?-999 ? O ACT A 228 mTHR^A 122 55.21 37.34 41.37 55.02 38.04 40.69 54.63 34.94 41.30 54.04 33.98 41.73 54.24 36.34 41.77 52.78 36.65 41.29 2 0 8.00-999 ?-999 ?-999 ? O MLZ A 9 mLEU^A 123 55.62 34.84 40.41 55.95 35.72 40.07 57.44 33.13 40.73 58.22 32.33 40.22 56.16 33.55 39.99 56.43 33.55 38.48 3 0 6.23-999 ?-999 ?-999 ? OXT ACT A 228 mGLU^A 124 57.69 33.65 41.93 57.12 34.44 42.17 58.01 32.11 43.74 56.99 32.50 44.33 58.73 33.07 42.79 59.48 34.14 43.58 2 0 9.17-999 ?-999 ?-999 ? OXT ACT A 228 mPRO^A 125 58.49 30.85 43.87 59.27 30.65 43.29 57.51 30.42 46.18 56.45 30.10 46.72 57.87 29.85 44.79 58.96 28.77 44.93 3 0 9.96-999 ?-999 ?-999 ? OXT ACT A 228 mGLU^A 126 58.39 31.28 46.73 59.18 31.47 46.16 57.29 33.11 48.04 57.10 33.73 49.09 58.18 31.86 48.05 59.53 32.21 48.68 2 0 13.33-999 ?-999 ?-999 ? OXT ACT A 228 mALA^A 127 56.76 33.48 46.87 57.09 32.95 46.09 54.67 34.47 47.77 54.10 33.41 47.98 55.78 34.55 46.73 55.16 34.52 45.36 2 0 11.92-999 ?-999 ?-999 ? O MLZ A 9 mGLU^A 128 54.38 35.59 48.41 55.00 36.35 48.20 52.19 36.42 48.60 52.41 37.55 48.13 53.26 35.70 49.35 53.64 36.52 50.57 2 0 12.46-999 ?-999 ?-999 ? C MLZ A 9 mVAL^A 129 51.03 35.80 48.48 50.98 34.90 48.92 49.42 37.71 48.42 49.04 38.63 47.74 49.93 36.42 47.75 48.77 35.46 47.54 3 0 9.74-999 ?-999 ?-999 ? C MLZ A 9 mGLU^A 130 49.40 37.74 49.75 49.71 36.89 50.19 49.93 40.10 50.28 49.52 41.23 50.39 48.96 38.93 50.48 48.78 38.64 51.98 2 0 12.83-999 ?-999 ?-999 ? C MLZ A 9 mALA^A 131 51.20 39.80 50.00 51.40 38.82 50.03 51.97 41.38 48.33 52.15 42.56 48.10 52.22 40.81 49.69 53.64 40.22 49.75 2 0 13.74-999 ?-999 ?-999 ? C4 PGE A 229 mPHE^A 132 51.57 40.52 47.40 51.57 39.56 47.68 49.94 41.87 46.23 49.91 42.94 45.71 51.19 41.00 46.08 51.01 39.84 45.11 3 0 11.05-999 ?-999 ?-999 ? O MLZ A 9 mGLU^A 133 48.93 41.41 46.98 49.14 40.55 47.44 47.84 43.53 47.65 47.08 44.40 47.36 47.65 42.13 47.08 46.65 41.40 47.99 2 0 9.73-999 ?-999 ?-999 ? C4 PGE A 229 mGLN^A 134 48.83 43.70 48.53 49.36 42.88 48.72 49.87 45.92 48.24 49.55 47.11 48.19 49.10 44.99 49.14 49.88 44.78 50.40 2 0 8.59-999 ?-999 ?-999 ? C4 PGE A 229 mALA^A 135 50.90 45.40 47.58 51.10 44.45 47.78 50.68 46.83 45.62 50.71 48.04 45.42 51.64 46.20 46.63 52.69 45.40 45.94 2 0 9.44-999 ?-999 ?-999 ? C4 PGE A 229 mVAL^A 136 49.78 46.03 45.05 49.82 45.08 45.36 47.85 47.51 44.69 47.46 48.49 44.03 48.83 46.51 44.07 48.02 45.38 43.47 3 0 7.34-999 ?-999 ?-999 ? C4 PGE A 229 mALA^A 137 47.43 47.26 45.92 47.79 46.41 46.32 47.20 49.47 46.97 46.54 50.52 46.99 46.51 48.14 46.63 45.99 47.46 47.88 2 0 -4.11-999 ?-999 ?-999 ? C4 PGE A 229s mGLN^A 138 48.51 49.42 47.21 48.88 48.49 47.21 49.88 51.25 46.12 50.65 52.22 46.17 49.33 50.64 47.44 50.51 50.35 48.41 2 0 5.70-999 ?-999 ?-999 ? O3 PGE A 229 mLEU^A 139 49.50 50.72 44.97 48.82 49.99 45.07 49.29 52.44 43.17 48.07 52.43 43.07 50.04 51.19 43.69 49.96 50.08 42.63 3 0 -5.64-999 ?-999 ?-999 ? O1 PGE A 229s mPRO^A 140 50.03 53.52 42.83 51.00 53.44 43.05 48.92 54.45 40.76 49.48 53.65 40.04 49.45 54.70 42.18 50.65 55.64 42.10 3 0 4.39-999 ?-999 ?-999 ? O1 PGE A 229 mALA^A 141 47.86 55.15 40.37 47.35 55.58 41.11 48.70 55.75 38.15 49.57 56.42 38.68 47.51 55.23 38.95 46.31 56.17 38.74 2 0 4.64-999 ?-999 ?-999 ? O1 PGE A 229 mPRO^A 142 48.74 55.45 36.86 48.02 54.85 36.52 49.60 57.51 35.85 48.47 58.00 35.97 49.81 56.00 36.05 49.65 55.27 34.72 3 0 8.40-999 ?-999 ?-999 ? O1 PGE A 229 mPRO^A 143 50.68 58.26 35.57 51.55 57.76 35.63 49.74 59.83 33.95 50.23 59.64 32.83 50.56 59.69 35.22 52.02 60.15 35.01 3 0 10.92-999 ?-999 ?-999 ? O1 PGE A 229 mCYH^A 144 48.47 60.09 34.10 48.13 60.15 35.04 46.79 61.47 33.18 46.05 61.46 34.17 47.67 60.26 32.93 46.84 59.01 32.69 2 0 11.96-999 ?-999 ?-999 ? O1 PGE A 229 mGLY^A 145 46.89 62.49 32.33 47.56 62.36 31.60 44.87 63.68 31.58 44.56 62.67 30.97 46.08 63.68 32.45-999.99-999.99-999.99 1 0 14.23-999 ?-999 ?-999 ? O1 PGE A 229 mPRO^A 146 44.18 64.83 31.47 44.54 65.61 31.98 43.42 65.15 29.20 44.48 65.73 28.94 42.99 64.89 30.64 42.23 66.08 31.22 3 0 13.96-999 ?-999 ?-999 ? CH3 ACT B 227 mARG^A 147 42.63 64.63 28.29 41.83 64.12 28.63 42.44 66.21 26.47 41.74 66.87 27.21 42.91 64.78 26.91 42.23 63.68 26.17 2 0 10.24-999 ?-999 ?-999 ? CH3 ACT B 227 mILE^A 148 42.87 66.64 25.29 43.45 65.95 24.86 41.04 68.07 24.46 40.42 67.16 23.92 42.55 67.96 24.67 43.22 68.03 23.27 3 0 8.55-999 ?-999 ?-999 ? CH3 ACT B 227 mGLU^A 149 40.49 69.21 24.85 41.14 69.82 25.31 38.64 69.35 23.24 39.30 69.77 22.31 39.08 69.55 24.66 38.88 71.03 25.07 2 0 9.62-999 ?-999 ?-999 ? CH3 ACT B 227 mGLN^A 150 37.49 68.71 23.06 36.99 68.51 23.90 35.52 68.37 21.72 34.86 68.12 22.74 37.03 68.33 21.75 37.55 66.94 21.42 2 0 -7.79-999 ?-999 ?-999 ? CH3 ACT B 227s mSER^A 151 34.95 68.72 20.57 35.59 69.00 19.86 33.17 68.07 19.07 33.99 68.04 18.14 33.50 68.68 20.42 32.93 70.11 20.54 2 0 9.91-999 ?-999 ?-999 ? CH3 ACT B 227 mLEU^A 152 31.96 67.58 18.97 31.44 67.55 19.82 30.51 68.16 17.19 29.56 68.59 17.90 31.46 67.12 17.72 30.67 65.82 17.92 3 0 10.70-999 ?-999 ?-999 ? CH3 ACT B 227 mILE^A 153 30.76 68.54 15.94 31.50 68.04 15.50 29.28 69.06 14.09 29.88 68.49 13.19 30.01 69.60 15.28 30.98 70.76 14.88 3 0 12.48-999 ?-999 ?-999 ? O ACT B 227 mSER^A 154 27.96 69.25 14.15 27.70 69.71 15.00 27.18 67.43 12.64 27.23 67.18 11.42 26.97 68.84 13.14 26.95 69.81 11.96 2 0 15.34-999 ?-999 ?-999 ? O ACT B 227 mGLY^A 155 27.33 66.52 13.59 27.41 66.88 14.52 28.68 64.63 12.65 28.95 63.45 12.75 27.39 65.13 13.26-999.99-999.99-999.99 1 0 14.69-999 ?-999 ?-999 ? O ACT B 227 mASN^A 156 29.51 65.48 12.01 29.26 66.44 12.09 32.03 65.68 11.33 32.93 65.39 10.56 30.68 64.95 11.28 30.31 64.68 9.82 2 0 11.86-999 ?-999 ?-999 ? O ACT B 227 mLEU^A 157 32.14 66.65 12.23 31.31 66.85 12.75 33.83 67.22 13.81 33.04 67.54 14.71 33.41 67.34 12.40 33.21 68.80 12.07 3 0 8.96-999 ?-999 ?-999 ? O ACT B 227 mLEU^A 158 35.07 66.76 14.03 35.55 66.39 13.24 36.53 68.03 15.43 37.58 68.06 14.73 35.62 66.81 15.36 36.51 65.59 15.71 3 0 6.43-999 ?-999 ?-999 ? O ACT B 227 mARG^A 159 36.19 68.93 16.35 35.37 68.70 16.86 37.71 70.00 17.89 37.11 69.73 18.90 36.99 70.12 16.57 36.11 71.40 16.56 2 0 6.68-999 ?-999 ?-999 ? O ACT B 227 mSER^A 160 39.01 70.19 17.84 39.38 70.40 16.93 40.43 71.49 19.30 40.90 72.21 18.44 39.85 70.10 18.96 41.01 69.09 18.67 2 0 -6.03-999 ?-999 ?-999 ? CH3 ACT B 227s mGLU^A 161 40.57 71.77 20.57 40.30 71.03 21.19 42.57 72.96 21.09 43.14 72.96 22.18 41.10 73.09 20.99 40.45 73.52 22.31 2 0 9.29-999 ?-999 ?-999 ? CH3 ACT B 227 mALA^A 162 43.19 72.71 19.95 42.58 72.67 19.16 45.25 73.63 19.05 44.87 73.78 17.88 44.66 72.50 19.90 44.97 71.18 19.30 2 0 8.67-999 ?-999 ?-999 ? O ACT B 227 mVAL^A 163 46.13 74.45 19.65 46.42 74.16 20.56 48.10 75.73 18.80 48.63 76.63 18.12 46.59 75.68 18.97 45.97 76.99 19.62 3 0 11.46-999 ?-999 ?-999 ? O ACT B 227 mTHR^A 164 48.82 74.77 19.34 48.28 74.13 19.89 50.55 73.30 18.50 49.72 72.40 18.60 50.27 74.67 19.13 51.06 74.67 20.46 2 0 12.73-999 ?-999 ?-999 ? O ACT B 227 mPRO^A 165 51.74 73.13 17.90 52.29 73.96 17.79 52.07 70.68 18.45 51.56 69.64 18.07 52.18 71.83 17.43 53.64 72.08 17.01 3 0 12.02-999 ?-999 ?-999 ? O ACT B 227 mALA^A 166 52.53 70.85 19.70 52.97 71.73 19.86 50.96 69.43 21.04 50.62 68.26 21.17 52.40 69.82 20.74 53.10 70.27 22.05 2 0 12.30-999 ?-999 ?-999 ? CH3 ACT B 227 mGLN^A 167 50.08 70.41 21.06 50.46 71.32 20.85 48.00 69.35 20.22 47.16 68.44 20.45 48.67 70.14 21.36 47.96 71.44 21.65 2 0 9.77-999 ?-999 ?-999 ? CH3 ACT B 227 mARG^A 168 48.33 69.71 18.99 48.95 70.49 18.95 48.32 67.58 17.78 47.54 66.70 17.52 47.81 69.04 17.82 48.19 69.80 16.53 2 0 7.24-999 ?-999 ?-999 ? O ACT B 227 mLEU^A 169 49.60 67.34 18.06 50.16 68.15 18.23 49.40 65.18 19.16 48.95 64.08 18.89 50.13 66.00 18.10 51.61 66.01 18.39 3 0 8.32-999 ?-999 ?-999 ? OXT ACT B 227 mALA^A 170 49.26 65.74 20.34 49.69 66.64 20.42 47.11 64.79 21.02 46.58 63.71 21.31 48.56 65.12 21.41 48.61 66.02 22.64 2 0 8.17-999 ?-999 ?-999 ? CH3 ACT B 227 mALA^A 171 46.45 65.68 20.34 46.97 66.50 20.09 44.93 64.34 18.98 43.97 63.58 19.05 45.07 65.44 20.00 44.42 66.71 19.48 2 0 -4.62-999 ?-999 ?-999 ? CH3 ACT B 227s mLEU^A 172 45.84 64.28 18.00 46.51 65.02 18.02 46.04 61.82 17.69 45.25 60.87 17.48 45.80 63.19 17.01 46.79 63.37 15.90 3 0 -3.89-999 ?-999 ?-999 ? OXT ACT B 227s mALA^A 173 47.08 61.75 18.50 47.60 62.60 18.57 46.23 60.04 20.13 45.98 58.86 20.26 47.39 60.50 19.22 48.63 60.64 20.03 2 0 7.36-999 ?-999 ?-999 ? OXT ACT B 227 mGLN^A 174 45.60 60.98 20.80 45.97 61.90 20.68 43.36 60.12 20.78 42.71 59.18 21.21 44.45 60.69 21.62 43.99 61.92 22.40 2 0 6.94-999 ?-999 ?-999 ? CH3 ACT B 227 mHIS^A 175 43.12 60.71 19.61 43.70 61.50 19.40 42.37 58.78 18.22 41.43 57.99 18.02 42.10 60.23 18.72 41.83 61.19 17.56 3 0 5.06-999 ?-999 ?-999 ? CH3 ACT B 227 mALA^A 176 43.62 58.47 18.00 44.28 59.20 18.18 43.61 56.10 18.58 43.33 54.99 18.20 43.96 57.18 17.52 45.40 57.15 17.12 2 0 5.35-999 ?-999 ?-999 ? OXT ACT A 227 mCYH^A 177 43.55 56.43 19.87 43.79 57.38 20.07 41.69 55.23 21.02 41.30 54.17 21.57 43.18 55.49 20.90 43.74 55.90 22.24 2 0 6.48-999 ?-999 ?-999 ? OXT ACT A 227 mASP^A 178 40.86 56.12 20.49 41.31 56.87 20.00 38.81 54.75 19.97 39.06 54.47 18.83 39.41 55.98 20.66 38.70 57.19 20.07 2 0 9.48-999 ?-999 ?-999 ? OXT ACT A 227 mGLY^A 179 37.94 54.05 20.65 37.73 54.41 21.55 38.34 51.63 19.82 37.99 50.69 19.10 37.38 52.82 20.03-999.99-999.99-999.99 1 0 10.77-999 ?-999 ?-999 ? OXT ACT A 227 mALA^A 180 39.52 51.70 20.41 39.59 52.44 21.08 41.21 50.23 21.36 41.10 50.79 22.44 40.61 50.80 20.12 41.75 51.56 19.38 2 0 8.20-999 ?-999 ?-999 ? OXT ACT A 227 mSER^A 181 41.95 49.13 21.17 41.80 48.69 20.28 44.33 48.65 21.64 44.59 48.33 20.50 42.88 48.63 22.18 42.48 47.20 22.65 2 0 8.46-999 ?-999 ?-999 ? O ACT A 227 mHIS^A 182 45.25 49.06 22.48 44.90 49.30 23.39 47.43 48.19 22.97 47.15 48.12 24.14 46.65 49.12 22.08 47.19 50.57 22.19 3 0 -6.05-999 ?-999 ?-999 ? O ACT A 227s mTRP^A 183 48.37 47.45 22.39 48.50 47.68 21.42 50.58 46.56 22.71 50.84 46.71 21.55 49.13 46.40 23.10 48.63 45.01 22.67 3 0 7.99-999 ?-999 ?-999 ? O ACT A 227 mTRP^A 184 51.49 46.60 23.69 51.10 46.49 24.60 53.72 46.16 24.55 53.19 45.74 25.61 52.93 46.77 23.41 53.31 48.27 23.16 3 0 8.95-999 ?-999 ?-999 ? O ACT A 227 mGLY^A 185 55.01 45.98 24.30 55.28 46.02 23.33 57.20 45.14 24.93 57.50 45.26 23.75 55.92 45.74 25.43-999.99-999.99-999.99 1 0 12.41-999 ?-999 ?-999 ? O ACT A 227 mARG^A 186 57.89 44.42 25.82 57.38 44.18 26.64 59.37 42.83 24.60 60.41 42.54 24.07 59.29 44.01 25.56 59.98 43.68 26.88 2 0 15.43-999 ?-999 ?-999 ? O ACT A 227 mGLY^A 187 58.25 42.15 24.39 57.44 42.52 24.84 58.92 39.81 24.28 58.84 39.68 25.51 58.22 40.97 23.56-999.99-999.99-999.99 1 0 14.79-999 ?-999 ?-999 ? O ACT A 228 mSER^A 188 59.59 38.98 23.51 59.58 39.23 22.54 61.29 37.39 23.01 61.67 38.20 22.13 60.29 37.82 24.06 59.30 36.69 24.42 2 0 13.06-999 ?-999 ?-999 ? O ACT A 228 mALA^A 189 61.78 36.16 23.13 61.48 35.66 23.94 61.96 35.03 20.90 62.60 34.54 19.98 62.70 35.63 22.13 63.61 34.63 22.75 2 0 14.70-999 ?-999 ?-999 ? O ACT A 228 mARG^A 190 60.62 35.08 20.90 60.24 35.45 21.74 59.00 35.79 19.17 58.60 35.74 18.00 59.81 34.62 19.77 58.85 33.53 20.26 2 0 15.28-999 ?-999 ?-999 ? O ACT A 228 mILE^A 191 58.76 36.82 19.97 59.14 36.70 20.89 58.85 39.26 19.73 59.35 39.50 20.82 58.00 38.01 19.54 56.65 38.16 20.33 3 0 16.26-999 ?-999 ?-999 ? O ACT A 228 mSER^A 192 59.01 40.06 18.68 58.60 39.70 17.84 58.93 42.44 19.50 57.75 42.52 19.36 59.72 41.34 18.76 60.08 41.79 17.36 2 0 15.00-999 ?-999 ?-999 ? O ACT A 227 mALA^A 193 59.61 43.28 20.29 60.58 43.05 20.41 58.29 45.27 19.85 58.81 45.39 18.75 58.95 44.43 20.93 59.99 45.28 21.70 2 0 12.94-999 ?-999 ?-999 ? O ACT A 227 mGLY^A 194 57.15 45.87 20.14 56.84 45.78 21.09 55.05 46.87 19.60 54.75 46.54 20.73 56.44 46.58 19.09-999.99-999.99-999.99 1 0 9.28-999 ?-999 ?-999 ? O ACT A 227 mLEU^A 195 54.24 47.50 18.78 54.64 47.63 17.87 51.84 47.36 18.28 51.98 47.40 17.07 52.90 47.95 19.18 52.80 49.48 19.02 3 0 -5.82-999 ?-999 ?-999 ? O ACT A 227s mMETA 196 50.73 46.92 18.85 50.72 47.00 19.85 48.37 47.18 18.41 48.19 47.59 19.55 49.63 46.35 18.08 49.43 44.90 18.54 2 0 5.40-999 ?-999 ?-999 ? O ACT A 227 mARG^A 197 47.54 47.47 17.42 47.89 47.22 16.52 45.16 47.24 17.01 45.28 46.78 15.87 46.26 48.11 17.63 46.24 49.50 16.94 2 0 -4.43-999 ?-999 ?-999 ? O ACT A 227s mTYR^A 198 44.08 47.10 17.75 44.15 47.46 18.68 41.76 47.47 17.39 41.69 48.21 18.38 42.90 46.46 17.25 42.57 45.19 18.07 3 0 7.92-999 ?-999 ?-999 ? O ACT A 227 mGLN^A 199 40.87 47.51 16.42 41.11 46.97 15.61 38.79 47.46 17.44 38.38 46.41 17.02 39.67 48.30 16.57 39.02 48.50 15.20 2 0 9.40-999 ?-999 ?-999 ? OXT ACT A 227 mGLY^A 200 38.55 47.84 18.66 38.96 48.73 18.89 38.76 46.17 20.34 40.00 46.42 20.35 37.76 47.05 19.58-999.99-999.99-999.99 1 0 12.04-999 ?-999 ?-999 ? OXT ACT A 227 mLEU^A 201 38.24 45.16 21.01 37.24 45.18 21.05 39.51 43.12 20.56 38.77 42.90 19.61 39.09 44.12 21.61 38.34 43.38 22.69 3 0 13.17-999 ?-999 ?-999 ? O ACT A 227 mPRO^A 202 40.72 42.54 20.68 41.28 42.79 21.47 40.08 40.43 19.54 39.55 39.97 20.54 41.11 41.58 19.67 42.45 41.04 20.20 3 0 12.97-999 ?-999 ?-999 ? O ACT A 227 mPRO^A 203 39.78 39.98 18.32 40.19 40.48 17.56 39.53 37.57 18.78 40.73 37.47 18.80 38.89 38.82 18.16 38.74 38.67 16.64 3 0 16.29-999 ?-999 ?-999 ? O ACT A 227 mALA^A 204 38.74 36.61 19.26 37.77 36.81 19.16 40.38 34.71 19.03 41.41 34.37 19.56 39.30 35.39 19.87 38.22 34.44 20.25 2 0 18.16-999 ?-999 ?-999 ? CM MLZ A 9 mPRO^A 205 40.18 34.56 17.72 39.31 34.91 17.37 42.54 34.70 16.73 43.48 34.19 16.16 41.25 33.90 16.92 40.61 33.70 15.55 3 0 19.29-999 ?-999 ?-999 ? O ACT A 227 mALA^A 206 42.56 35.96 17.17 41.68 36.27 17.53 44.54 36.62 18.43 45.72 37.04 18.53 43.77 36.79 17.10 43.42 38.23 16.88 2 0 15.68-999 ?-999 ?-999 ? O ACT A 227 mPHE^A 207 43.91 35.99 19.43 43.00 35.64 19.22 46.02 35.14 20.67 46.97 35.52 21.40 44.59 35.85 20.73 43.65 35.19 21.76 3 0 16.35-999 ?-999 ?-999 ? CH3 ACT A 228 mGLY^A 208 46.19 34.20 19.76 45.39 34.05 19.17 48.66 34.33 19.23 49.83 33.99 19.47 47.47 33.47 19.65-999.99-999.99-999.99 1 0 15.42-999 ?-999 ?-999 ? CH3 ACT A 228 mARG^A 209 48.35 35.46 18.61 47.38 35.58 18.43 50.06 37.05 19.43 51.19 37.51 19.30 49.37 36.43 18.23 48.79 37.47 17.28 2 0 15.23-999 ?-999 ?-999 ? O ACT A 227 mPHE^A 210 49.43 37.03 20.58 48.49 36.70 20.52 51.08 36.37 22.25 52.01 36.67 22.99 50.06 37.43 21.82 49.04 37.59 22.94 3 0 14.09-999 ?-999 ?-999 ? CH3 ACT A 228 mLEU^A 211 50.91 35.13 21.76 50.18 35.04 21.08 52.82 33.58 21.24 53.87 33.11 21.63 51.76 34.00 22.22 50.88 32.79 22.56 3 0 12.12-999 ?-999 ?-999 ? CH3 ACT A 228 mTHR^A 212 52.54 33.68 19.95 51.64 34.06 19.73 53.75 34.32 17.99 52.85 35.06 17.66 53.51 33.23 18.96 53.04 31.96 18.17 2 0 15.08-999 ?-999 ?-999 ? CH3 ACT A 228 mGLY^A 213 54.97 34.41 17.50 55.61 33.71 17.83 55.40 34.90 15.18 54.97 33.76 14.94 55.31 35.47 16.57-999.99-999.99-999.99 1 0 17.36-999 ?-999 ?-999 ? O ACT A 227 mGLU^A 214 55.96 35.70 14.27 55.96 36.67 14.51 58.07 35.21 13.17 58.81 34.62 12.37 56.53 35.18 13.03 56.05 36.01 11.85 2 0 18.54-999 ?-999 ?-999 ? O ACT A 227 mSER^B 3 58.60 71.07 -6.58 59.01 71.60 -7.32 56.70 70.92 -4.82 55.84 70.18 -4.33 57.97 70.29 -5.48 58.99 69.99 -4.38 2 0 18.82-999 ?-999 ?-999 ? N MLZ B 9 mVAL^B 4 56.65 72.25 -4.72 57.49 72.71 -4.98 54.79 73.61 -5.47 55.48 74.01 -6.40 55.44 72.94 -4.26 55.75 73.97 -3.18 3 0 15.51-999 ?-999 ?-999 ? N MLZ B 9 mGLY^B 5 53.47 73.69 -5.51 52.99 73.19 -4.79 51.63 75.20 -6.04 51.46 75.32 -4.84 52.83 74.46 -6.57-999.99-999.99-999.99 1 0 12.13-999 ?-999 ?-999 ? N MLZ B 9 mPHE^B 6 50.78 75.66 -6.94 51.00 75.45 -7.89 48.51 76.24 -7.52 48.78 75.83 -8.63 49.62 76.40 -6.48 50.01 77.88 -6.20 3 0 8.43-999 ?-999 ?-999 ? N MLZ B 9 mTYR^B 7 47.27 76.47 -7.10 47.20 76.66 -6.12 45.07 77.36 -7.43 44.91 77.48 -6.23 46.13 76.44 -8.00 45.53 75.03 -8.16 3 0 5.78-999 ?-999 ?-999 ? N MLZ B 9 mGLY^B 8 44.37 78.04 -8.32 44.70 77.97 -9.27 43.17 80.11 -8.69 43.43 80.13 -9.88 43.23 78.81 -7.93-999.99-999.99-999.99 1 0 2.40-999 ?-999 ?-999 ? N MLZ B 9 mLEU^B 10 44.12 84.40 -8.38 43.78 83.58 -8.84 44.30 86.88 -8.48 44.13 86.85 -9.70 44.61 85.60 -7.71 46.09 85.42 -7.39 3 0 2.39-999 ?-999 ?-999 ? C MLZ B 9 mALA^B 11 44.23 87.99 -7.73 44.46 87.81 -6.77 44.61 89.78 -9.47 44.02 90.45 -10.30 43.88 89.33 -8.22 44.14 90.35 -7.12 2 0 5.87-999 ?-999 ?-999 ? C MLZ B 9 mGLY^B 12 45.87 89.36 -9.65 46.22 88.77 -8.92 46.52 88.99 -12.11 47.27 89.22 -13.05 46.67 89.75 -10.81-999.99-999.99-999.99 1 0 7.68-999 ?-999 ?-999 ? C MLZ B 9 mARG^B 13 45.57 88.05 -12.16 45.03 87.98 -11.32 43.87 87.01 -13.51 43.14 86.82 -12.54 45.35 87.20 -13.34 45.97 85.79 -13.22 2 0 7.02-999 ?-999 ?-999 ? C MLZ B 9 mGLY^B 14 43.44 87.02 -14.76 44.16 87.09 -15.45 41.40 85.56 -15.05 40.20 85.43 -14.84 42.02 86.94 -15.07-999.99-999.99-999.99 1 0 6.64-999 ?-999 ?-999 ? NZ MLZ B 9 mASP^B 15 42.21 84.51 -15.26 43.18 84.75 -15.35 42.22 82.29 -14.18 42.88 82.79 -13.25 41.72 83.15 -15.36 42.04 82.52 -16.76 2 0 4.82-999 ?-999 ?-999 ? NZ MLZ B 9 mPHE^B 16 41.86 81.03 -14.18 41.18 80.80 -14.87 43.92 79.99 -13.45 44.35 80.04 -14.57 42.43 80.09 -13.21 41.81 78.70 -13.35 3 0 4.65-999 ?-999 ?-999 ? CG MLZ B 9 mVAL^B 17 44.70 79.88 -12.40 44.22 79.91 -11.52 46.62 78.50 -11.78 46.14 78.25 -10.66 46.16 79.73 -12.58 46.91 81.00 -12.11 3 0 5.89-999 ?-999 ?-999 ? N MLZ B 9 mSER^B 18 47.54 77.74 -12.38 47.90 78.14 -13.22 49.45 76.29 -12.27 49.74 76.40 -13.44 47.98 76.45 -11.86 47.13 75.34 -12.53 2 0 8.02-999 ?-999 ?-999 ? N MLZ B 9 mARG^B 19 50.36 76.09 -11.32 50.03 76.27 -10.39 52.18 74.57 -10.68 51.78 74.59 -9.52 51.72 75.65 -11.64 52.77 76.77 -11.55 2 0 11.11-999 ?-999 ?-999 ? N MLZ B 9 mGLY^B 20 53.03 73.66 -11.18 53.10 73.67 -12.18 52.97 71.61 -9.72 53.49 70.85 -8.90 53.78 72.72 -10.34-999.99-999.99-999.99 1 0 14.05-999 ?-999 ?-999 ? N MLZ B 9 mLEU^B 21 51.68 71.54 -10.08 51.43 72.22 -10.77 50.19 69.69 -10.69 49.85 70.18 -11.75 50.73 70.57 -9.56 49.57 71.31 -8.89 3 0 13.32-999 ?-999 ?-999 ? N MLZ B 9 mPRO^B 22 50.10 68.37 -10.47 50.44 68.05 -9.58 47.99 67.52 -11.53 47.38 67.92 -10.55 49.54 67.52 -11.54 50.10 66.15 -11.20 3 0 15.64-999 ?-999 ?-999 ? N MLZ B 9 mASN^B 23 47.36 67.11 -12.63 47.96 66.83 -13.37 45.26 66.07 -11.76 44.09 66.20 -11.37 45.90 67.10 -12.68 45.46 66.87 -14.10 2 0 15.17-999 ?-999 ?-999 ? N MLZ B 9 mTHR^B 24 46.04 65.06 -11.39 46.94 65.06 -11.82 45.16 64.74 -9.20 44.20 64.35 -8.54 45.60 64.04 -10.44 46.76 63.03 -10.03 2 0 17.54-999 ?-999 ?-999 ? N MLZ B 9 mPHE^B 25 45.89 65.79 -8.86 46.70 65.96 -9.42 44.41 67.66 -8.08 43.43 67.83 -7.36 45.47 66.61 -7.73 46.66 67.28 -7.11 3 0 14.81-999 ?-999 ?-999 ? N MLZ B 9 mVAL^B 26 44.68 68.43 -9.14 45.47 68.13 -9.68 42.43 69.26 -9.81 41.51 69.84 -9.23 43.89 69.60 -9.47 44.56 70.42 -10.61 3 0 11.73-999 ?-999 ?-999 ? N MLZ B 9 mGLU^B 27 42.20 68.30 -10.72 43.03 67.91 -11.13 39.96 67.68 -9.82 38.92 68.37 -9.68 40.84 67.89 -11.07 40.81 66.62 -11.97 2 0 13.79-999 ?-999 ?-999 ? N MLZ B 9 mPRO^B 28 40.32 66.73 -8.93 41.13 66.18 -9.15 39.53 67.76 -6.73 38.56 68.02 -6.01 39.51 66.57 -7.71 40.13 65.31 -7.03 3 0 14.98-999 ?-999 ?-999 ? N MLZ B 9 mTRP^B 29 40.65 68.43 -6.63 41.39 68.13 -7.23 39.78 70.64 -6.12 38.97 71.09 -5.32 40.75 69.53 -5.67 42.17 70.05 -5.59 3 0 12.04-999 ?-999 ?-999 ? N MLZ B 9 mASP^B 30 39.84 71.00 -7.39 40.60 70.58 -7.88 37.41 71.55 -7.84 36.62 72.38 -7.46 38.89 71.93 -8.02 39.17 72.05 -9.52 2 0 10.04-999 ?-999 ?-999 ? N MLZ B 9 mALA^B 31 37.07 70.27 -8.09 37.84 69.68 -8.33 35.23 69.88 -6.58 34.09 70.24 -6.28 35.69 69.81 -8.01 35.60 68.42 -8.54 2 0 12.64-999 ?-999 ?-999 ? CE MLZ B 9 mTRP^B 32 36.13 69.57 -5.66 37.03 69.30 -6.00 35.56 71.10 -3.85 34.63 71.38 -3.13 35.76 69.63 -4.27 36.78 68.89 -3.33 3 0 14.03-999 ?-999 ?-999 ? N MLZ B 9 mLEU^B 33 36.44 72.02 -4.23 37.21 71.67 -4.76 34.98 74.00 -4.48 34.19 74.62 -3.81 36.22 73.46 -3.86 37.37 74.36 -4.32 3 0 10.95-999 ?-999 ?-999 ? N MLZ B 9 mALA^B 34 34.78 73.73 -5.76 35.51 73.20 -6.20 32.27 73.73 -5.83 31.31 74.52 -5.78 33.60 74.19 -6.45 33.67 73.76 -7.90 2 0 9.96-999 ?-999 ?-999 ? CE MLZ B 9 mSER^B 35 32.20 72.47 -5.39 33.04 71.95 -5.54 30.73 72.61 -3.44 29.57 72.89 -3.08 30.99 71.91 -4.74 31.19 70.38 -4.42 2 0 13.72-999 ?-999 ?-999 ? CE MLZ B 9 mGLY^B 36 31.81 72.85 -2.71 32.65 72.50 -3.13 31.34 74.98 -1.59 30.62 75.50 -0.73 31.79 73.53 -1.43-999.99-999.99-999.99 1 0 14.04-999 ?-999 ?-999 ? CE MLZ B 9 mMETB 37 31.83 75.64 -2.64 32.39 75.08 -3.25 30.09 77.19 -3.13 29.41 77.94 -2.47 31.58 77.05 -2.87 32.39 77.56 -4.08 2 0 11.37-999 ?-999 ?-999 ? CE MLZ B 9 mARG^B 38 29.60 76.40 -4.08 30.30 75.85 -4.52 27.30 76.00 -3.25 26.32 76.69 -3.00 28.18 76.35 -4.45 28.04 75.38 -5.60 2 0 13.11-999 ?-999 ?-999 ? CE MLZ B 9 mALA^B 39 27.63 74.98 -2.46 28.46 74.48 -2.72 26.80 75.79 -0.25 25.76 76.18 0.25 26.77 74.68 -1.30 27.15 73.34 -0.65 2 0 16.51-999 ?-999 ?-999 ? CE MLZ B 9 mSER^B 40 27.99 76.32 0.08 28.76 75.87 -0.38 27.29 78.65 0.54 26.52 79.24 1.29 28.10 77.46 1.05 29.56 77.83 1.28 2 0 16.15-999 ?-999 ?-999 ? CE MLZ B 9 mGLN^B 41 27.41 78.96 -0.75 28.10 78.42 -1.24 25.09 79.76 -1.23 24.37 80.67 -0.87 26.60 79.99 -1.37 26.99 80.20 -2.85 2 0 15.07-999 ?-999 ?-999 ? CE MLZ B 9 mASP^B 42 24.60 78.56 -1.51 25.29 77.90 -1.81 22.70 78.42 0.10 21.59 78.88 0.37 23.17 78.28 -1.37 22.83 76.86 -1.79 2 0 18.14-999 ?-999 ?-999 ? CE MLZ B 9 mGLU^B 43 23.53 77.95 1.02 24.40 77.60 0.65 23.16 79.35 3.05 22.27 79.69 3.83 23.19 77.95 2.44 24.17 77.09 3.23 2 0 20.39-999 ?-999 ?-999 ? CE MLZ B 9 mLEU^B 44 24.17 80.14 2.69 24.75 79.75 1.97 23.73 82.59 2.56 23.53 83.60 3.18 24.41 81.44 3.26 25.93 81.72 3.30 3 0 19.60-999 ?-999 ?-999 ? CD MLZ B 9 mGLY^B 45 23.42 82.46 1.27 23.75 81.61 0.85 23.41 84.81 0.60 24.64 84.86 0.45 22.68 83.48 0.54-999.99-999.99-999.99 1 0 19.30-999 ?-999 ?-999 ? CE MLZ B 9 mALA^B 46 22.66 85.89 0.87 21.70 85.69 1.03 24.42 87.39 1.88 25.27 88.26 1.69 23.25 87.26 0.92 22.19 88.28 1.31 2 0 19.56-999 ?-999 ?-999 ? CD MLZ B 9 mALA^B 47 24.43 86.55 2.91 23.64 85.94 2.93 26.81 85.89 3.44 27.80 85.95 4.17 25.50 86.53 3.91 25.00 85.81 5.16 2 0 19.56-999 ?-999 ?-999 ? CD MLZ B 9 mTRP^B 48 26.81 85.29 2.26 25.99 85.43 1.72 29.25 85.29 1.70 30.34 84.88 2.19 27.97 84.47 1.83 27.67 83.80 0.47 3 0 16.07-999 ?-999 ?-999 ? CD MLZ B 9 mLEU^B 49 29.16 86.44 1.00 28.22 86.74 0.81 31.14 87.77 1.73 32.36 87.68 1.78 30.34 87.17 0.57 29.98 88.21 -0.46 3 0 14.15-999 ?-999 ?-999 ? CD MLZ B 9 mASP^B 50 30.41 88.25 2.71 29.43 88.25 2.52 31.70 87.68 4.75 32.81 87.91 5.28 30.98 88.74 3.96 29.85 89.30 4.83 2 0 16.93-999 ?-999 ?-999 ? CD MLZ B 9 mALA^B 51 31.07 86.52 4.84 30.16 86.53 4.44 33.01 84.90 4.82 34.05 84.70 5.48 31.72 85.34 5.50 30.71 84.17 5.54 2 0 16.90-999 ?-999 ?-999 ? O MLZ B 9 mTYR^B 52 32.92 84.72 3.51 32.00 84.92 3.16 35.24 85.22 2.75 36.39 84.77 2.95 34.01 84.29 2.64 33.54 84.23 1.20 3 0 13.18-999 ?-999 ?-999 ? O MLZ B 9 mLEU^B 53 34.98 86.50 2.57 34.00 86.68 2.46 36.80 87.66 3.82 37.99 87.98 3.79 36.04 87.55 2.55 35.39 88.87 2.30 3 0 12.39-999 ?-999 ?-999 ? O MLZ B 9 mTHR^B 54 36.16 87.38 4.95 35.21 87.09 4.86 37.19 86.18 6.88 37.48 86.18 8.09 36.86 87.50 6.21 36.01 88.28 7.20 2 0 14.87-999 ?-999 ?-999 ? O MLZ B 9 mSER^B 55 37.04 85.07 6.15 36.78 85.22 5.20 38.75 83.47 6.77 39.56 84.11 6.08 37.23 83.75 6.67 36.55 82.72 5.78 2 0 14.56-999 ?-999 ?-999 ? O MLZ B 9 mPRO^B 56 39.13 82.50 7.63 38.39 82.06 8.12 41.27 81.55 6.63 40.71 81.07 5.62 40.54 82.14 7.81 40.50 81.07 8.89 3 0 14.63-999 ?-999 ?-999 ? O MLZ B 9 mLEU^B 57 42.59 81.61 6.79 42.92 82.24 7.50 43.53 79.47 6.74 43.73 79.48 7.99 43.46 80.80 5.98 44.84 81.45 5.85 3 0 12.72-999 ?-999 ?-999 ? O MLZ B 9 mTRP^B 58 43.26 78.36 6.00 43.03 78.53 5.04 44.52 76.27 6.03 44.72 76.06 4.87 43.31 77.04 6.55 42.02 76.31 6.24 3 0 13.72-999 ?-999 ?-999 ? O ACT B 227 mARG^B 59 45.34 75.88 6.97 45.14 76.30 7.85 45.75 73.52 6.73 44.79 73.32 7.43 46.41 74.93 6.74 47.36 75.00 7.90 2 0 12.70-999 ?-999 ?-999 ? O ACT B 227 mPHE^B 60 46.24 72.62 5.91 47.01 72.91 5.34 46.70 70.20 5.57 47.75 70.42 4.98 45.68 71.31 5.84 44.59 71.27 4.76 3 0 10.94-999 ?-999 ?-999 ? O ACT B 227 mALA^B 61 46.31 69.00 6.00 45.53 69.04 6.63 45.87 66.72 5.29 44.98 66.43 6.11 46.94 67.76 5.60 47.81 67.30 6.68 2 0 10.51-999 ?-999 ?-999 ? O ACT B 227 mILE^B 62 45.95 66.23 4.07 46.76 66.56 3.58 45.63 63.97 3.15 46.64 63.88 2.49 44.99 65.32 3.48 44.41 65.95 2.26 3 0 11.49-999 ?-999 ?-999 ? OXT ACT B 227 mALA^B 63 44.99 62.91 3.63 44.18 63.16 4.17 45.52 61.15 1.89 44.78 61.71 1.05 45.46 61.52 3.37 44.57 60.51 4.11 2 0 11.89-999 ?-999 ?-999 ? OXT ACT B 227 mPRO^B 64 46.38 60.19 1.55 46.98 59.87 2.29 45.11 59.06 -0.22 44.42 58.48 0.60 46.43 59.65 0.19 47.49 58.53 0.26 3 0 15.56-999 ?-999 ?-999 ? OXT ACT B 227 mGLY^B 65 44.76 59.24 -1.48 45.39 59.82 -1.98 42.25 59.39 -1.84 41.19 58.97 -2.31 43.55 58.64 -2.06-999.99-999.99-999.99 1 0 17.60-999 ?-999 ?-999 ? OXT ACT B 227 mLEU^B 66 42.30 60.49 -1.11 43.19 60.67 -0.69 40.97 62.31 -2.13 39.88 62.80 -2.44 41.08 61.32 -0.96 41.10 62.06 0.35 3 0 15.97-999 ?-999 ?-999 ? OXT ACT B 227 mLEU^B 67 42.09 62.60 -2.74 42.91 62.23 -2.31 42.68 62.50 -5.03 41.94 61.66 -5.58 42.12 63.40 -3.94 42.94 64.68 -3.67 3 0 18.24-999 ?-999 ?-999 ? N MLZ B 9 mGLY^B 68 43.97 62.65 -5.34 44.36 63.53 -5.05 45.43 60.74 -5.02 45.12 60.78 -3.84 44.72 61.61 -6.03-999.99-999.99-999.99 1 0 19.76-999 ?-999 ?-999 ? N MLZ B 9 mGLY^B 69 46.42 59.99 -5.47 46.70 60.20 -6.40 48.18 59.40 -3.79 48.72 58.62 -2.98 47.02 58.94 -4.65-999.99-999.99-999.99 1 0 20.43-999 ?-999 ?-999 ? OXT ACT B 227 mGLU^B 70 48.60 60.63 -3.98 48.23 61.10 -4.78 48.82 61.87 -1.88 47.62 62.27 -1.97 49.56 61.22 -3.05 50.44 62.25 -3.74 2 0 19.18-999 ?-999 ?-999 ? OXT ACT B 227 mALA^B 71 49.54 61.99 -0.77 50.39 61.46 -0.73 49.34 64.31 -0.14 50.17 64.63 -1.04 49.10 62.84 0.29 49.82 62.52 1.56 2 0 15.76-999 ?-999 ?-999 ? OXT ACT B 227 mVAL^B 72 48.63 65.21 0.54 48.02 64.84 1.24 48.68 67.44 1.50 47.88 67.18 2.45 48.75 66.60 0.23 47.83 67.00 -0.99 3 0 15.84-999 ?-999 ?-999 ? OXT ACT B 227 mTHR^B 73 49.58 68.42 1.53 50.22 68.41 0.77 49.74 70.81 2.00 50.21 70.98 0.88 49.60 69.40 2.60 50.72 69.14 3.58 2 0 14.70-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 74 49.26 71.81 2.74 48.90 71.56 3.65 48.46 74.14 3.00 48.17 73.94 4.18 49.27 73.16 2.21-999.99-999.99-999.99 1 0 14.47-999 ?-999 ?-999 ? N MLZ B 9 mVAL^B 75 48.15 75.25 2.33 48.55 75.29 1.42 46.37 76.79 1.82 46.75 76.90 0.69 47.31 76.29 2.90 48.11 77.46 3.50 3 0 12.40-999 ?-999 ?-999 ? O MLZ B 9 mVAL^B 76 45.12 77.06 2.19 44.91 76.85 3.14 43.59 78.89 1.81 43.38 79.00 3.02 44.16 77.60 1.23 42.98 76.65 0.89 3 0 9.69-999 ?-999 ?-999 ? O MLZ B 9 mMETB 77 43.42 79.89 0.94 43.65 79.64 0.00 41.83 81.73 0.38 41.97 81.59 -0.80 42.92 81.24 1.30 44.10 82.23 1.18 2 0 8.10-999 ?-999 ?-999 ? O MLZ B 9 mPRO^B 78 40.77 82.37 0.90 40.71 82.38 1.90 40.47 84.01 -0.95 41.36 84.76 -0.52 39.79 83.01 0.00 38.82 83.73 0.94 3 0 7.46-999 ?-999 ?-999 ? O MLZ B 9 mSER^B 79 40.09 84.00 -2.21 39.31 83.40 -2.39 39.79 85.22 -4.33 38.56 84.98 -4.26 40.76 84.81 -3.23 41.96 84.04 -3.79 2 0 4.45-999 ?-999 ?-999 ? O MLZ B 9 mILE^B 80 40.36 85.82 -5.35 41.36 85.77 -5.34 40.47 86.70 -7.61 41.69 86.78 -7.48 39.59 86.49 -6.39 39.09 87.87 -5.87 3 0 4.33-999 ?-999 ?-999 ? CB MLZ B 9 mASP^B 81 39.87 86.72 -8.79 38.88 86.60 -8.75 40.59 88.37 -10.41 39.94 89.17 -9.74 40.64 86.90 -10.02 40.17 85.98 -11.17 2 0 4.12-999 ?-999 ?-999 ? CB MLZ B 9 mARG^B 82 41.31 88.71 -11.47 41.72 87.92 -11.92 40.13 90.78 -12.32 39.97 91.98 -12.19 41.47 90.11 -11.92 42.53 90.16 -13.05 2 0 7.79-999 ?-999 ?-999 ? CB MLZ B 9 mVAL^B 83 39.16 90.01 -12.77 39.41 89.05 -12.84 36.74 90.29 -12.10 35.56 90.31 -12.47 37.85 90.56 -13.12 37.41 90.12 -14.54 3 0 8.32-999 ?-999 ?-999 ? CM MLZ B 9 mGLY^B 84 37.10 90.06 -10.84 38.08 89.84 -10.73 35.39 88.84 -9.36 34.48 88.86 -8.53 36.15 90.11 -9.73-999.99-999.99-999.99 1 0 7.88-999 ?-999 ?-999 ? CD MLZ B 9 mARG^B 85 35.76 87.71 -9.96 36.50 87.83 -10.63 35.85 85.75 -8.49 37.07 85.87 -8.37 35.12 86.44 -9.65 35.07 85.59 -10.91 2 0 5.38-999 ?-999 ?-999 ? CD MLZ B 9 mTYR^B 86 35.09 85.09 -7.61 34.13 85.06 -7.87 36.04 83.00 -6.50 35.26 82.16 -6.93 35.62 84.48 -6.37 34.59 84.65 -5.25 3 0 5.06-999 ?-999 ?-999 ? CD MLZ B 9 mPHE^B 87 37.29 82.68 -6.12 37.89 83.47 -5.97 38.96 81.28 -5.06 39.80 82.16 -5.16 37.74 81.32 -5.94 38.11 80.69 -7.28 3 0 4.22-999 ?-999 ?-999 ? CD MLZ B 9 mPRO^B 88 39.06 80.28 -4.14 38.31 79.62 -4.10 41.56 80.11 -4.03 41.60 79.71 -5.16 40.24 80.25 -3.28 40.00 79.01 -2.42 3 0 5.41-999 ?-999 ?-999 ? N MLZ B 9 mLEU^B 89 42.62 80.45 -3.34 42.40 80.87 -2.46 44.65 79.26 -2.90 44.64 79.43 -1.68 43.99 80.23 -3.86 44.78 81.54 -3.85 3 0 4.18-999 ?-999 ?-999 ? O MLZ B 9 mTHR^B 90 45.24 78.24 -3.46 45.24 78.24 -4.46 47.28 77.08 -3.06 47.56 77.07 -4.22 45.84 77.20 -2.66 45.12 75.82 -2.95 2 0 7.27-999 ?-999 ?-999 ? N MLZ B 9 mVAL^B 91 48.15 76.99 -2.07 47.79 77.30 -1.19 49.56 75.05 -1.63 49.17 74.85 -0.46 49.51 76.47 -2.26 50.52 77.39 -1.60 3 0 9.97-999 ?-999 ?-999 ? N MLZ B 9 mALA^B 92 50.03 74.08 -2.42 50.40 74.43 -3.28 51.30 71.94 -2.37 51.89 72.15 -3.42 49.99 72.65 -2.05 48.88 71.96 -2.77 2 0 12.61-999 ?-999 ?-999 ? N MLZ B 9 mCYH^B 93 51.75 71.13 -1.42 51.27 71.21 -0.54 52.32 68.75 -1.64 51.76 68.27 -0.66 52.84 70.20 -1.65 53.88 70.40 -0.58 2 0 16.14-999 ?-999 ?-999 ? N MLZ B 9 mLEU^B 94 52.54 68.05 -2.74 52.97 68.57 -3.47 53.24 65.74 -2.22 54.36 65.87 -2.53 52.18 66.65 -2.85 52.02 66.31 -4.31 3 0 18.02-999 ?-999 ?-999 ? N MLZ B 9 mLEU^B 95 52.88 64.86 -1.32 51.89 64.83 -1.16 53.67 62.54 -1.04 52.58 62.15 -1.53 53.86 64.03 -0.64 53.70 64.15 0.87 3 0 18.90-999 ?-999 ?-999 ? OXT ACT B 227 mPRO^B 96 54.70 61.72 -0.82 55.55 62.16 -0.53 53.36 59.72 -0.22 53.10 60.17 0.91 54.53 60.27 -1.02 55.84 59.70 -0.48 3 0 18.42-999 ?-999 ?-999 ? CH3 ACT A 227 mALA^B 97 52.66 58.75 -0.80 52.96 58.49 -1.71 51.96 57.54 1.26 51.10 57.29 2.11 51.54 58.15 -0.10 50.88 57.09 -0.98 2 0 16.17-999 ?-999 ?-999 ? CH3 ACT A 227 mASN^B 98 53.25 57.34 1.49 53.87 57.52 0.72 54.26 57.94 3.70 54.97 57.59 4.63 53.68 56.88 2.80 54.74 55.79 2.65 2 0 13.59-999 ?-999 ?-999 ? CH3 ACT A 227 mALA^B 99 54.01 59.23 3.44 53.40 59.40 2.66 53.91 60.38 5.60 52.76 59.99 5.69 54.62 60.28 4.26 54.60 61.61 3.53 2 0 14.10-999 ?-999 ?-999 ? CH3 ACT A 227 mASP^B 100 54.62 60.88 6.61 55.54 61.16 6.34 53.40 62.36 8.22 53.97 63.36 8.66 54.12 61.01 7.98 55.26 60.79 8.97 2 0 11.77-999 ?-999 ?-999 ? CH3 ACT A 227 mLEU^B 101 52.10 62.34 7.94 51.77 61.47 7.57 51.10 63.88 9.60 50.74 65.05 9.91 51.25 63.47 8.15 49.92 63.19 7.52 3 0 10.69-999 ?-999 ?-999 ? OXT ACT B 227 mGLY^B 102 51.35 62.91 10.50 51.68 62.05 10.10 52.16 64.15 12.39 51.80 65.05 13.13 51.18 63.09 11.92-999.99-999.99-999.99 1 0 8.87-999 ?-999 ?-999 ? OXT ACT B 227 mGLY^B 103 53.41 64.00 12.00 53.54 63.25 11.35 54.42 66.20 11.85 55.05 67.13 12.30 54.49 64.84 12.48-999.99-999.99-999.99 1 0 11.92-999 ?-999 ?-999 ? OXT ACT B 227 mLEU^B 104 53.68 66.31 10.77 53.26 65.44 10.47 52.34 68.39 10.69 52.50 69.59 11.02 53.49 67.56 10.07 53.16 67.16 8.64 3 0 12.16-999 ?-999 ?-999 ? OXT ACT B 227 mVAL^B 105 51.19 67.75 10.87 51.15 66.82 10.49 50.60 68.70 12.95 50.48 69.84 13.39 50.08 68.34 11.58 48.84 67.41 11.67 3 0 8.98-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 106 51.30 67.78 13.59 51.42 66.92 13.08 53.27 68.52 15.00 53.94 68.30 16.02 51.85 68.03 14.91-999.99-999.99-999.99 1 0 9.89-999 ?-999 ?-999 ? OXT ACT B 227 mGLY^B 107 53.73 69.19 13.95 53.06 69.34 13.22 55.22 71.17 13.71 54.23 71.93 13.79 55.09 69.65 13.89-999.99-999.99-999.99 1 0 13.54-999 ?-999 ?-999 ? OXT ACT B 227 mASP^B 108 56.45 71.59 13.44 57.11 70.86 13.25 55.89 73.79 12.43 55.57 73.37 11.29 56.78 72.99 13.41 58.26 73.18 13.12 2 0 16.38-999 ?-999 ?-999 ? O ACT B 227 mASP^B 109 55.44 74.95 12.91 55.76 75.15 13.84 55.25 76.59 10.99 54.58 77.15 10.12 54.57 75.85 12.13 53.98 76.90 13.05 2 0 16.14-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 110 56.58 76.57 10.96 56.97 75.91 11.59 57.04 77.41 8.61 56.87 78.49 7.98 57.37 77.44 10.08-999.99-999.99-999.99 1 0 19.68-999 ?-999 ?-999 ? O ACT B 227 mTRP^B 111 56.98 76.20 8.03 57.18 75.44 8.65 55.28 76.68 6.28 55.10 77.43 5.33 56.66 76.04 6.60 56.64 74.55 6.23 3 0 19.50-999 ?-999 ?-999 ? O ACT B 227 mPHE^B 112 54.31 76.36 7.12 54.61 75.73 7.84 52.83 78.45 7.08 52.08 79.12 6.34 52.94 76.87 6.98 52.08 76.16 8.02 3 0 17.21-999 ?-999 ?-999 ? O ACT B 227 mGLU^B 113 53.56 78.99 8.03 54.02 78.32 8.62 54.30 81.08 6.94 53.77 82.08 6.42 53.66 80.45 8.19 54.46 80.74 9.45 2 0 18.08-999 ?-999 ?-999 ? O MLZ B 9 mGLN^B 114 55.35 80.46 6.41 55.68 79.68 6.94 54.94 80.82 4.03 54.89 81.69 3.20 55.94 80.92 5.16 57.17 80.11 4.72 2 0 17.21-999 ?-999 ?-999 ? O MLZ B 9 mVAL^B 115 54.19 79.73 3.93 54.33 79.03 4.63 52.16 80.68 3.04 51.75 81.28 2.05 53.23 79.61 2.87 52.55 78.21 2.79 3 0 14.02-999 ?-999 ?-999 ? O MLZ B 9 mGLU^B 116 51.66 80.86 4.25 52.03 80.23 4.94 51.14 83.30 4.11 50.41 84.10 3.52 50.63 81.92 4.51 50.24 81.96 5.98 2 0 13.18-999 ?-999 ?-999 ? O MLZ B 9 mSER^B 117 52.40 83.60 4.41 52.90 82.88 4.90 52.93 85.06 2.48 52.66 86.13 1.91 52.94 84.92 3.99 54.32 85.14 4.61 2 0 14.17-999 ?-999 ?-999 ? O MLZ B 9 mLEU^B 118 53.15 83.96 1.76 53.29 83.11 2.27 51.76 84.34 -0.25 51.58 85.15 -1.10 53.16 84.08 0.30 53.76 82.85 -0.38 3 0 11.81-999 ?-999 ?-999 ? O MLZ B 9 mLEU^B 119 50.78 83.57 0.21 51.09 82.84 0.83 48.96 85.26 0.16 48.21 85.89 -0.61 49.39 83.80 -0.18 48.50 82.85 0.58 3 0 8.62-999 ?-999 ?-999 ? O MLZ B 9 mLEU^B 120 49.34 85.73 1.34 49.90 85.09 1.86 49.54 88.14 0.84 48.84 89.05 0.41 48.94 87.09 1.79 49.34 87.32 3.26 3 0 10.53-999 ?-999 ?-999 ? O MLZ B 9 mSER^B 121 50.77 87.93 0.40 51.20 87.10 0.76 50.62 89.11 -1.77 50.77 90.19 -2.38 51.44 88.82 -0.53 52.84 88.27 -0.91 2 0 11.26-999 ?-999 ?-999 ? O MLZ B 9 mTHR^B 122 49.74 88.19 -2.17 49.66 87.39 -1.57 47.79 89.32 -3.23 47.11 89.65 -4.19 48.97 88.38 -3.42 48.40 87.01 -4.05 2 0 7.96-999 ?-999 ?-999 ? O MLZ B 9 mLEU^B 123 47.50 89.70 -2.01 48.08 89.30 -1.30 46.87 92.09 -1.89 46.05 93.00 -1.97 46.39 90.64 -1.77 45.82 90.46 -0.38 3 0 9.05-999 ?-999 ?-999 ? O MLZ B 9 mGLU^B 124 48.18 92.29 -1.86 48.70 91.44 -1.80 48.60 94.20 -3.33 48.96 93.57 -4.32 48.81 93.62 -1.92 50.31 93.52 -1.52 2 0 12.33-999 ?-999 ?-999 ? O MLZ B 9 mPRO^B 125 47.89 95.36 -3.43 47.26 95.62 -2.70 49.51 96.81 -4.47 49.73 97.62 -3.53 48.13 96.15 -4.64 46.97 97.16 -4.67 3 0 13.63-999 ?-999 ?-999 ? O MLZ B 9 mGLU^B 126 50.44 96.44 -5.34 51.33 96.88 -5.21 51.42 94.62 -6.47 52.53 95.09 -6.76 50.18 95.48 -6.39 49.80 96.14 -7.71 2 0 13.76-999 ?-999 ?-999 ? O MLZ B 9 mALA^B 127 51.20 93.35 -6.13 50.25 93.13 -5.92 52.45 91.86 -7.48 51.47 91.76 -8.22 52.28 92.39 -6.08 51.92 91.31 -5.14 2 0 12.53-999 ?-999 ?-999 ? O MLZ B 9 mGLU^B 128 53.69 91.58 -7.87 54.41 91.86 -7.24 53.64 89.41 -9.04 54.25 88.69 -8.23 53.92 90.91 -9.16 55.31 91.23 -9.73 2 0 12.89-999 ?-999 ?-999 ? C MLZ B 9 mVAL^B 129 52.69 88.96 -9.85 52.20 89.68 -10.33 53.66 86.69 -10.28 53.82 85.64 -9.67 52.40 87.54 -10.02 51.34 87.33 -11.14 3 0 10.07-999 ?-999 ?-999 ? C MLZ B 9 mGLU^B 130 54.56 87.17 -11.14 54.27 88.03 -11.56 56.62 86.18 -10.15 57.22 85.12 -10.04 55.84 86.49 -11.44 56.78 87.30 -12.37 2 0 13.27-999 ?-999 ?-999 ? C MLZ B 9 mALA^B 131 56.62 87.11 -9.19 56.08 87.92 -9.43 56.72 85.88 -6.98 57.43 85.03 -6.34 57.35 86.94 -7.92 57.43 88.30 -7.20 2 0 14.30-999 ?-999 ?-999 ? C MLZ B 9 mPHE^B 132 55.40 85.90 -6.90 54.98 86.70 -7.33 55.01 83.44 -6.79 55.39 82.56 -6.03 54.67 84.83 -6.22 53.18 85.07 -6.33 3 0 11.26-999 ?-999 ?-999 ? O MLZ B 9 mGLU^B 133 54.91 83.28 -8.11 54.66 84.11 -8.60 56.58 81.51 -8.47 56.78 80.37 -8.09 55.17 81.98 -8.76 54.96 82.07 -10.26 2 0 11.84-999 ?-999 ?-999 ? C MLZ B 9 mGLN^B 134 57.53 82.42 -8.64 57.17 83.28 -9.01 59.14 81.79 -6.90 59.80 80.82 -6.63 58.95 82.20 -8.32 59.78 83.46 -8.62 2 0 15.55-999 ?-999 ?-999 ? C MLZ B 9 mALA^B 135 58.55 82.53 -5.97 58.05 83.32 -6.33 58.08 80.76 -4.26 58.71 80.00 -3.55 58.64 82.16 -4.56 57.96 83.22 -3.67 2 0 15.31-999 ?-999 ?-999 ? O MLZ B 9 mVAL^B 136 56.89 80.44 -4.77 56.43 81.17 -5.28 57.26 78.03 -5.16 57.46 77.00 -4.51 56.31 79.12 -4.59 54.90 79.00 -5.25 3 0 13.66-999 ?-999 ?-999 ? O MLZ B 9 mALA^B 137 57.82 78.28 -6.34 57.62 79.18 -6.71 59.99 77.08 -6.29 60.58 76.03 -6.42 58.67 77.29 -7.02 58.95 77.73 -8.45 2 0 16.35-999 ?-999 ?-999 ? N MLZ B 9 mGLN^B 138 60.43 78.07 -5.51 59.83 78.87 -5.50 61.44 77.45 -3.36 62.37 77.30 -2.56 61.67 78.01 -4.75 62.28 79.41 -4.62 2 0 19.05-999 ?-999 ?-999 ? O MLZ B 9 mLEU^B 139 60.19 77.12 -3.05 59.54 77.15 -3.80 60.20 75.29 -1.46 59.91 74.42 -2.31 59.84 76.76 -1.70 58.35 77.03 -1.51 3 0 18.29-999 ?-999 ?-999 ? O MLZ B 9 mPRO^B 140 60.79 74.98 -0.27 60.94 75.75 0.35 59.95 72.79 0.40 58.90 73.37 0.70 61.17 73.60 0.05 62.04 73.77 1.30 3 0 21.25-999 ?-999 ?-999 ? O MLZ B 9 mALA^B 141 60.07 71.47 0.36 60.89 71.13 -0.09 58.99 70.89 2.45 59.98 71.41 3.02 59.03 70.61 0.94 59.33 69.10 0.68 2 0 21.30-999 ?-999 ?-999 ? N MLZ B 9 mPRO^B 142 57.85 70.58 3.10 57.06 70.34 2.53 58.69 69.54 5.19 58.92 68.49 4.59 57.81 70.61 4.55 56.34 70.35 4.89 3 0 19.27-999 ?-999 ?-999 ? OXT ACT B 227 mPRO^B 143 59.21 69.82 6.39 59.18 70.78 6.67 58.66 67.92 7.82 57.85 68.42 8.62 59.77 68.76 7.20 60.62 69.52 8.25 3 0 19.14-999 ?-999 ?-999 ? OXT ACT B 227 mCYH^B 144 58.63 66.63 7.45 59.46 66.36 6.96 57.99 64.41 8.37 59.15 63.99 8.15 57.49 65.71 7.72 56.75 65.39 6.41 2 0 16.35-999 ?-999 ?-999 ? OXT ACT B 227 mPRO^B 146 57.70 60.20 6.28 57.31 61.11 6.15 57.73 58.10 7.69 58.31 58.15 8.79 58.28 58.83 6.46 59.78 59.11 6.64 3 0 13.77-999 ?-999 ?-999 ? CH3 ACT A 227 mARG^B 147 56.59 57.44 7.52 56.31 57.32 6.57 56.51 55.69 9.35 57.15 54.89 8.65 55.85 56.95 8.71 54.35 56.71 8.45 2 0 9.97-999 ?-999 ?-999 ? CH3 ACT A 227 mILE^B 148 56.37 55.58 10.67 55.93 56.36 11.12 56.32 53.28 10.60 55.19 53.28 10.16 56.81 54.43 11.41 56.22 54.35 12.82 3 0 8.51-999 ?-999 ?-999 ? CH3 ACT A 227 mGLU^B 149 57.21 52.33 10.39 58.11 52.54 10.75 55.72 50.35 10.36 55.67 50.22 11.56 56.89 51.09 9.70 58.14 50.20 9.68 2 0 9.49-999 ?-999 ?-999 ? CH3 ACT A 227 mGLN^B 150 54.78 49.90 9.52 55.00 50.09 8.56 53.17 48.14 8.92 53.55 48.21 7.76 53.56 49.22 9.94 52.41 50.19 10.06 2 0 -7.63-999 ?-999 ?-999 ? CH3 ACT A 227s mSER^B 151 52.42 47.13 9.36 52.26 47.18 10.35 50.47 45.65 8.96 49.74 46.47 9.52 51.88 46.07 8.48 52.88 44.90 8.36 2 0 9.84-999 ?-999 ?-999 ? CH3 ACT A 227 mLEU^B 152 50.07 44.41 8.69 50.75 43.88 8.18 48.85 42.42 9.55 49.86 41.76 9.33 48.76 43.88 9.11 47.72 44.00 7.97 3 0 10.83-999 ?-999 ?-999 ? CH3 ACT A 227 mILE^B 153 47.79 41.94 10.20 47.23 42.66 10.63 45.97 40.29 10.06 45.27 41.13 9.45 47.48 40.51 10.28 47.92 39.83 11.61 3 0 13.07-999 ?-999 ?-999 ? O ACT A 227 mASN^B 156 42.40 43.51 10.47 42.60 43.32 9.51 43.31 44.35 12.71 43.25 45.41 13.31 42.11 43.80 11.89 41.49 42.56 12.56 2 0 11.56-999 ?-999 ?-999 ? O ACT A 227 mLEU^B 157 44.41 43.62 12.73 44.38 42.80 12.17 46.41 45.02 12.74 46.65 44.84 11.54 45.54 44.05 13.53 46.33 42.85 13.98 3 0 8.98-999 ?-999 ?-999 ? O ACT A 227 mLEU^B 158 46.86 46.07 13.40 46.43 46.20 14.30 49.10 46.81 13.78 49.04 47.23 14.93 47.89 46.94 12.86 47.37 48.38 12.86 3 0 6.34-999 ?-999 ?-999 ? O ACT A 227 mARG^B 159 50.19 46.19 13.30 50.07 45.74 12.41 52.32 47.38 13.63 52.58 47.52 12.47 51.44 46.20 14.06 52.21 44.89 13.91 2 0 6.67-999 ?-999 ?-999 ? O ACT A 227 mSER^B 160 52.77 48.21 14.55 52.38 48.06 15.46 55.08 48.87 14.86 55.15 48.35 15.97 53.75 49.25 14.25 53.35 50.60 14.84 2 0 -5.86-999 ?-999 ?-999 ? CH3 ACT A 227s mGLU^B 161 56.13 49.21 14.15 55.92 49.69 13.29 57.96 50.02 15.48 58.89 50.72 15.17 57.45 48.92 14.58 58.30 48.72 13.34 2 0 9.13-999 ?-999 ?-999 ? CH3 ACT A 227 mALA^B 162 57.35 50.14 16.64 56.73 49.38 16.85 57.94 50.68 18.85 57.14 49.95 19.47 57.58 51.27 17.52 56.28 52.16 17.62 2 0 8.69-999 ?-999 ?-999 ? O ACT A 227 mVAL^B 163 59.18 50.93 19.27 59.71 51.56 18.70 60.04 51.31 21.55 60.60 50.93 22.58 59.69 50.31 20.48 60.93 49.36 20.19 3 0 11.39-999 ?-999 ?-999 ? O ACT A 227 mTHR^B 164 59.84 52.60 21.29 59.52 52.80 20.36 58.81 54.40 22.45 58.02 54.34 21.56 60.09 53.63 22.30 61.20 54.62 21.90 2 0 12.52-999 ?-999 ?-999 ? O ACT A 227 mPRO^B 165 58.62 55.11 23.58 59.33 55.01 24.27 57.33 57.00 22.64 56.22 57.31 22.25 57.46 55.95 23.74 57.71 56.63 25.09 3 0 11.70-999 ?-999 ?-999 ? O ACT A 227 mALA^B 166 58.46 57.55 22.18 59.29 57.25 22.65 57.91 57.93 19.78 57.15 58.56 19.06 58.45 58.52 21.08 59.92 59.12 20.83 2 0 12.34-999 ?-999 ?-999 ? CH3 ACT A 227 mGLN^B 167 58.31 56.70 19.49 58.91 56.29 20.18 56.45 55.63 18.39 55.71 55.71 17.43 57.91 56.01 18.27 58.75 54.75 18.09 2 0 9.74-999 ?-999 ?-999 ? CH3 ACT A 227 mARG^B 168 56.04 55.24 19.58 56.76 55.19 20.27 53.72 56.16 19.63 52.60 56.11 19.08 54.59 54.91 19.78 54.32 54.20 21.11 2 0 7.13-999 ?-999 ?-999 ? O ACT A 227 mLEU^B 169 54.21 57.29 20.13 55.09 57.22 20.60 53.37 58.92 18.51 52.29 59.28 18.02 53.46 58.54 19.97 54.09 59.68 20.81 3 0 8.49-999 ?-999 ?-999 ? OXT ACT A 227 mALA^B 170 54.48 58.87 17.80 55.32 58.63 18.29 53.54 58.19 15.64 52.89 58.59 14.70 54.43 59.17 16.39 55.83 59.19 15.75 2 0 8.21-999 ?-999 ?-999 ? CH3 ACT A 227 mALA^B 171 53.53 56.90 16.02 54.16 56.69 16.77 51.19 56.25 15.50 50.38 56.18 14.57 52.66 55.92 15.34 52.97 54.51 15.86 2 0 -4.54-999 ?-999 ?-999 ? CH3 ACT A 227s mLEU^B 172 50.82 56.60 16.72 51.57 56.62 17.39 48.98 58.13 16.25 47.91 58.13 15.64 49.43 56.91 17.02 49.23 57.08 18.51 3 0 -4.02-999 ?-999 ?-999 ? OXT ACT A 227s mALA^B 173 49.78 59.20 16.27 50.59 59.09 16.85 49.31 60.18 13.96 48.38 60.68 13.37 49.46 60.41 15.50 50.51 61.51 15.79 2 0 7.39-999 ?-999 ?-999 ? OXT ACT A 227 mGLN^B 174 50.19 59.39 13.33 50.95 59.09 13.91 48.76 58.33 11.65 48.11 58.61 10.65 50.03 59.04 11.90 51.12 58.10 11.31 2 0 6.91-999 ?-999 ?-999 ? CH3 ACT A 227 mHIS^B 175 48.40 57.37 12.51 49.05 57.20 13.26 45.96 57.56 12.35 44.98 57.34 11.59 47.17 56.63 12.36 47.00 55.51 13.42 3 0 5.02-999 ?-999 ?-999 ? CH3 ACT A 227 mALA^B 176 45.94 58.61 13.19 46.74 58.72 13.79 44.60 60.21 11.87 43.47 60.71 11.55 44.79 59.48 13.19 44.81 60.46 14.39 2 0 5.18-999 ?-999 ?-999 ? OXT ACT B 227 mCYH^B 177 45.65 60.31 11.08 46.48 59.91 11.47 45.06 60.10 8.60 44.63 60.65 7.57 45.58 60.93 9.76 46.97 61.49 9.36 2 0 6.44-999 ?-999 ?-999 ? OXT ACT B 227 mASP^B 178 45.08 58.79 8.73 45.36 58.46 9.63 43.26 58.05 7.31 42.39 58.12 8.21 44.71 57.92 7.65 45.04 56.49 8.02 2 0 9.51-999 ?-999 ?-999 ? OXT ACT B 227 mGLY^B 179 42.97 58.07 6.02 43.76 57.96 5.40 40.97 59.62 5.93 39.77 59.78 5.89 41.59 58.25 5.59-999.99-999.99-999.99 1 0 10.84-999 ?-999 ?-999 ? OXT ACT B 227 mALA^B 180 41.77 60.60 6.29 42.73 60.41 6.11 41.77 63.10 6.32 42.85 63.07 5.68 41.22 61.83 6.92 41.51 61.85 8.43 2 0 8.22-999 ?-999 ?-999 ? OXT ACT B 227 mSER^B 181 41.06 64.22 6.57 40.15 64.08 6.95 41.61 66.34 7.61 40.60 66.29 8.39 41.62 65.53 6.30 40.85 66.18 5.17 2 0 8.44-999 ?-999 ?-999 ? O ACT B 227 mHIS^B 182 42.75 66.98 7.90 43.48 66.80 7.24 43.10 69.30 8.50 43.74 69.53 7.47 42.92 67.86 9.04 44.14 67.48 9.87 3 0 -6.02-999 ?-999 ?-999 ? O ACT B 227s mTRP^B 183 42.53 70.24 9.23 42.18 69.88 10.09 42.65 72.43 10.09 42.01 72.11 11.12 42.44 71.65 8.82 41.06 71.91 8.30 3 0 8.11-999 ?-999 ?-999 ? O ACT B 227 mTRP^B 184 43.63 73.35 10.09 44.11 73.46 9.22 44.48 75.48 10.95 44.81 75.74 9.80 43.92 74.11 11.30 44.87 73.38 12.22 3 0 8.92-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 185 44.59 76.35 11.95 44.20 76.05 12.82 44.88 78.65 12.80 44.38 78.30 13.87 45.22 77.62 11.75-999.99-999.99-999.99 1 0 12.34-999 ?-999 ?-999 ? O ACT B 227 mARG^B 186 45.19 79.92 12.47 45.50 80.02 11.53 43.62 81.51 13.62 43.29 82.16 14.60 45.06 81.04 13.44 45.89 82.25 13.02 2 0 15.32-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 187 42.74 81.12 12.72 43.10 80.53 12.00 41.13 82.99 12.31 41.88 83.47 11.47 41.35 81.58 12.84-999.99-999.99-999.99 1 0 15.61-999 ?-999 ?-999 ? O ACT B 227 mSER^B 188 40.07 83.63 12.79 39.57 83.09 13.47 38.92 85.57 13.57 38.67 84.88 14.59 39.66 84.96 12.38 38.70 84.89 11.19 2 0 19.16-999 ?-999 ?-999 ? O ACT B 227 mALA^B 189 38.57 86.85 13.49 38.97 87.37 12.73 36.43 86.46 14.75 35.95 86.42 15.87 37.65 87.40 14.45 37.14 88.74 13.95 2 0 -21.74-999 ?-999 ?-999 ? O ACT B 227s mARG^B 190 35.97 85.69 13.78 36.52 85.72 12.94 34.96 83.39 14.34 34.07 82.76 14.90 34.76 84.88 13.97 33.90 84.96 12.71 2 0 20.14-999 ?-999 ?-999 ? O ACT B 227 mILE^B 191 36.10 82.83 14.01 36.74 83.48 13.59 37.66 81.35 15.08 38.72 81.88 14.68 36.40 81.43 14.24 36.61 80.76 12.88 3 0 16.32-999 ?-999 ?-999 ? O ACT B 227 mSER^B 192 37.57 80.74 16.26 36.65 80.45 16.50 39.80 79.64 16.43 39.41 78.67 15.73 38.80 80.54 17.09 38.48 79.91 18.44 2 0 14.98-999 ?-999 ?-999 ? O ACT B 227 mALA^B 193 41.07 79.91 16.69 41.21 80.78 17.16 41.88 77.65 16.89 41.38 77.49 18.02 42.16 79.04 16.34 43.48 79.56 16.91 2 0 13.05-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 194 42.21 76.65 16.07 42.59 76.92 15.19 42.24 74.33 15.34 42.69 74.73 14.24 42.00 75.28 16.49-999.99-999.99-999.99 1 0 9.36-999 ?-999 ?-999 ? O ACT B 227 mLEU^B 195 41.88 73.09 15.59 41.43 72.98 16.47 40.75 71.29 14.36 39.98 71.01 15.27 42.11 72.00 14.65 43.07 71.03 15.32 3 0 -5.91-999 ?-999 ?-999 ? O ACT B 227s mMETB 196 40.52 71.00 13.09 41.25 71.32 12.49 39.72 69.02 11.88 40.70 69.00 11.14 39.33 70.30 12.60 38.62 71.21 11.59 2 0 5.40-999 ?-999 ?-999 ? O ACT B 227 mARG^B 197 38.94 67.93 12.10 38.22 68.08 12.78 37.88 66.17 10.74 36.85 66.12 11.42 39.15 66.65 11.39 39.55 65.57 12.39 2 0 -4.40-999 ?-999 ?-999 ? O ACT B 227s mTYR^B 198 37.93 65.87 9.46 38.73 66.23 8.99 37.45 63.71 8.40 38.62 63.53 8.02 36.91 65.10 8.79 36.37 65.82 7.55 3 0 7.86-999 ?-999 ?-999 ? O ACT B 227 mGLN^B 199 36.55 62.73 8.55 35.75 62.97 9.10 36.53 61.63 6.45 35.45 61.93 6.00 36.71 61.42 7.94 35.63 60.44 8.48 2 0 9.45-999 ?-999 ?-999 ? OXT ACT B 227 mGLY^B 200 37.57 61.52 5.67 38.40 61.16 6.10 37.57 63.42 4.09 38.03 64.13 4.99 37.47 61.91 4.29-999.99-999.99-999.99 1 0 11.87-999 ?-999 ?-999 ? OXT ACT B 227 mLEU^B 201 37.16 63.87 2.90 36.92 63.14 2.25 35.84 65.83 3.24 34.87 65.10 3.36 37.06 65.32 2.59 36.92 65.59 1.09 3 0 13.11-999 ?-999 ?-999 ? O ACT B 227 mPRO^B 202 35.87 67.13 3.63 36.75 67.60 3.57 33.50 67.57 3.07 33.69 67.77 1.88 34.63 67.74 4.11 35.01 69.19 4.34 3 0 13.01-999 ?-999 ?-999 ? O ACT B 227 mPRO^B 203 32.35 67.11 3.51 32.34 66.78 4.46 30.86 68.56 2.18 31.07 69.51 2.96 31.21 67.12 2.60 30.07 66.49 3.40 3 0 16.24-999 ?-999 ?-999 ? O ACT B 227 mALA^B 204 30.34 68.69 0.96 30.17 67.83 0.50 29.22 70.88 1.36 29.55 72.01 1.58 30.05 70.02 0.40 29.41 69.90 -0.93 2 0 18.19-999 ?-999 ?-999 ? CE MLZ B 9 mPRO^B 205 28.15 70.33 1.95 27.94 69.39 1.70 28.15 71.53 4.16 27.63 72.28 4.97 27.39 71.16 2.91 26.17 70.29 3.26 3 0 19.44-999 ?-999 ?-999 ? O ACT B 227 mALA^B 206 29.32 70.96 4.36 29.52 70.25 3.69 31.20 72.46 5.13 31.80 73.08 6.04 30.22 71.35 5.48 31.01 70.13 6.01 2 0 15.85-999 ?-999 ?-999 ? O ACT B 227 mPHE^B 207 31.38 72.71 3.83 30.89 72.08 3.23 32.05 75.19 4.14 33.04 75.81 4.63 32.23 73.84 3.39 32.09 74.09 1.91 3 0 16.83-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 208 30.79 75.61 4.23 30.14 75.10 3.69 31.05 76.93 6.41 31.25 78.09 6.82 30.40 76.73 5.05-999.99-999.99-999.99 1 0 18.13-999 ?-999 ?-999 ? CD MLZ B 9 mARG^B 209 31.35 75.85 7.14 31.15 74.99 6.67 33.32 76.51 8.42 33.73 77.16 9.36 31.91 75.92 8.47 31.92 74.52 9.19 2 0 15.39-999 ?-999 ?-999 ? O ACT B 227 mPHE^B 210 34.01 76.32 7.30 33.57 75.71 6.65 35.18 78.54 7.01 36.19 79.25 7.10 35.32 77.00 7.11 35.97 76.59 5.80 3 0 14.87-999 ?-999 ?-999 ? O ACT B 227 mLEU^B 211 33.96 79.02 6.73 33.26 78.31 6.66 33.05 81.06 7.76 33.31 82.19 8.07 33.70 80.48 6.54 32.91 80.82 5.27 3 0 16.55-999 ?-999 ?-999 ? O MLZ B 9 mTHR^B 212 32.24 80.30 8.49 32.18 79.33 8.24 31.85 80.28 10.91 31.51 80.89 11.93 31.53 80.87 9.57 30.01 80.71 9.36 2 0 18.81-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 213 32.49 79.12 10.95 32.85 78.82 10.06 31.31 77.94 12.86 31.29 77.50 13.99 32.63 78.37 12.20-999.99-999.99-999.99 1 0 15.64-999 ?-999 ?-999 ? O ACT B 227 mGLU^B 214 30.21 78.07 12.16 30.33 78.35 11.21 28.60 76.30 12.74 29.03 75.60 11.87 28.93 77.79 12.78 27.86 78.61 12.09 2 0 17.63-999 ?-999 ?-999 ? O ACT B 227 mGLY^B 215 27.89 75.83 13.74 27.65 76.51 14.43 26.74 74.08 15.03 26.64 74.89 15.98 27.51 74.42 13.78-999.99-999.99-999.99 1 0 16.71-999 ?-999 ?-999 ? O ACT B 227 mGLU^B 216 26.17 72.88 15.02 26.20 72.42 14.13 26.68 71.60 17.02 27.09 70.53 16.67 25.57 72.29 16.20 24.51 71.25 15.79 2 0 17.60-999 ?-999 ?-999 ? O ACT B 227 mVAL^B 217 27.09 72.18 18.13 26.55 72.99 18.38 27.69 70.81 20.05 26.80 71.22 20.82 28.22 71.70 18.93 29.01 72.91 19.53 3 0 15.42-999 ?-999 ?-999 ? CH3 ACT B 227 mILE^B 218 28.23 69.58 20.10 28.77 69.34 19.30 29.36 68.54 21.93 30.35 68.15 21.31 28.07 68.66 21.21 27.64 67.24 20.73 3 0 15.01-999 ?-999 ?-999 ? CH3 ACT B 227 mPRO^B 219 29.42 68.95 23.20 28.60 69.30 23.64 31.08 67.32 24.06 30.22 66.64 24.53 30.75 68.81 23.79 30.68 69.59 25.11 3 0 13.75-999 ?-999 ?-999 ? CH3 ACT B 227 mLEU^B 220 32.31 66.89 23.77 32.89 67.61 23.38 33.69 65.47 25.21 33.40 64.80 26.12 32.79 65.52 24.01 33.61 65.02 22.84 3 0 11.67-999 ?-999 ?-999 ? CH3 ACT B 227 mPHE^B 221 34.80 66.20 25.18 34.86 66.79 24.37 36.17 67.58 26.71 36.33 68.41 25.89 35.84 66.14 26.24 37.12 65.48 25.70 3 0 11.34-999 ?-999 ?-999 ? CH3 ACT B 227 mPRO^B 222 36.21 67.82 28.03 36.20 67.01 28.62 37.65 69.81 28.52 38.65 69.09 28.37 36.26 69.20 28.53 35.76 69.06 29.97 3 0 13.78-999 ?-999 ?-999 ? CH3 ACT B 227 mGLY^B 223 37.70 71.15 28.64 36.81 71.62 28.58 39.31 71.70 30.30 38.52 71.18 31.10 38.94 71.87 28.85-999.99-999.99-999.99 1 0 14.31-999 ?-999 ?-999 ? CH3 ACT B 227 mILE^B 224 40.52 72.13 30.65 41.04 72.52 29.89 41.15 73.49 32.51 41.64 74.35 31.75 41.01 72.03 32.02 42.43 71.36 32.10 3 0 16.91-999 ?-999 ?-999 ? CH3 ACT B 227 mPRO^B 225 40.74 73.76 33.77 40.37 72.97 34.25 42.02 75.99 33.93 43.13 75.88 34.48 40.83 75.10 34.38 40.93 74.76 35.86 3 0 20.44-999 ?-999 ?-999 ? CH3 ACT B 227