HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 01-NOV-06 2NR5 COMPND HYPOTHETICAL PROTEIN SO2669; COMPND 3 CHAIN: A, B, C, D, F, G, H, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; SOURCE 3 ORGANISM_TAXID: 211586; SOURCE 4 STRAIN: MR-1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR B.NOCEK,R.MULLIGAN,T.PEPPLER,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 2 8 HET MSE A 14 8 HET MSE A 40 8 HET MSE B 1 8 HET MSE B 2 8 HET MSE B 14 8 HET MSE B 40 8 HET MSE C 1 8 HET MSE C 2 8 HET MSE C 14 8 HET MSE C 40 8 HET MSE D 2 8 HET MSE D 14 8 HET MSE D 40 8 HET MSE F 14 8 HET MSE F 40 8 HET MSE G 14 8 HET MSE G 40 8 HET MSE H 1 8 HET MSE H 2 8 HET MSE H 14 8 HET MSE H 40 8 HET MSE E 1 8 HET MSE E 2 8 HET MSE E 14 8 HET MSE E 40 8 HET ACT G1102 4 HET MPD D4391 8 HET MPD D4392 8 HET MPD F4392 8 HET MPD F4393 8 HET MPD G4392 8 HET MPD H4392 8 SITE 1 AC1 2 ARG G 7 ILE G 10 SITE 1 AC2 3 ILE D 10 MSE D 14 HOH D4399 SITE 1 AC3 7 ARG C 26 GLN C 27 ARG D 12 TRP D 58 SITE 1 AC4 6 GLU F 6 ARG F 7 ILE F 10 ALA F 31 SITE 1 AC5 3 MSE C 40 ARG F 26 HOH H4415 SITE 1 AC6 3 ARG A 26 THR A 47 MSE G 40 SITE 1 AC7 3 SER H 13 MSE H 14 GLU H 17 mMETA 1 53.16 29.51 42.51 52.32 28.98 42.63 54.16 31.77 42.60 55.07 32.50 43.01 54.41 30.30 42.35 54.98 30.10 40.95 2 0 32.74-999 ?-999 ?-999 ? C5 MPD H4392 mMETA 2 52.94 32.23 42.33 52.34 31.59 41.85 52.76 33.75 44.24 52.63 32.79 45.01 52.56 33.58 42.74 51.09 33.86 42.42 2 0 30.94-999 ?-999 ?-999 ? C5 MPD H4392 mTHR~A 3 53.05 34.98 44.64 53.28 35.62 43.91 51.60 35.27 46.58 50.63 35.34 45.80 53.02 35.33 46.04 53.61 36.73 46.27 2 0 30.64-999 ?-999 ?-999 ? C1 MPD G4392 mLYS~A 4 51.49 35.09 47.90 52.35 34.92 48.37 49.52 36.46 48.23 48.35 36.44 47.89 50.22 35.15 48.58 50.39 35.04 50.10 2 0 28.02-999 ?-999 ?-999 ? C1 MPD G4392 mLYS~A 5 50.22 37.59 48.30 51.19 37.48 48.50 48.94 38.95 46.67 47.84 39.47 46.49 49.55 38.89 48.07 50.51 40.05 48.32 2 0 26.18-999 ?-999 ?-999 ? C1 MPD G4392 mGLU~A 6 49.63 38.41 45.69 50.52 38.05 45.97 47.86 37.48 44.22 46.87 37.85 43.59 49.09 38.37 44.31 50.12 37.83 43.35 2 0 26.15-999 ?-999 ?-999 ? C1 MPD G4392 mARG~A 7 47.94 36.30 44.84 48.83 36.13 45.27 45.58 36.00 45.54 44.43 35.87 45.06 46.83 35.33 44.87 47.29 34.06 45.62 2 0 25.04-999 ?-999 ?-999 ? C1 MPD G4392 mILE~A 8 45.80 36.77 46.60 46.76 36.87 46.86 44.06 38.48 46.38 42.85 38.65 46.39 44.70 37.39 47.29 45.17 37.99 48.64 3 0 22.08-999 ?-999 ?-999 ? C1 MPD G4392 mALA~A 9 44.88 39.20 45.59 45.85 38.98 45.66 43.42 39.56 43.68 42.35 40.06 43.37 44.32 40.23 44.69 45.39 40.99 43.99 2 0 21.06-999 ?-999 ?-999 ? C1 MPD G4392 mILE~A 10 43.89 38.45 43.12 44.82 38.20 43.42 41.81 37.19 42.78 40.74 37.27 42.17 43.11 37.66 42.16 43.97 36.49 41.55 3 0 21.34-999 ?-999 ?-999 ? C1 MPD G4392 mGLN~A 11 41.88 36.65 43.99 42.81 36.58 44.37 39.72 37.35 44.92 38.51 37.19 44.77 40.72 36.20 44.69 41.08 35.52 46.01 2 0 19.31-999 ?-999 ?-999 ? C1 MPD G4392 mARG~A 12 40.24 38.52 45.29 41.23 38.51 45.41 38.69 40.12 44.17 37.51 40.50 44.20 39.38 39.69 45.48 40.17 40.85 46.09 2 0 16.48-999 ?-999 ?-999 ? C1 MPD G4392 mSER~A 13 39.42 40.08 43.04 40.37 39.80 43.17 37.71 39.43 41.42 36.62 39.85 41.04 38.84 40.41 41.73 39.90 40.44 40.59 2 0 16.76-999 ?-999 ?-999 ? C1 MPD G4392 mMETA 14 37.94 38.13 41.64 38.87 37.93 41.95 35.71 37.29 42.40 34.55 37.04 42.01 36.92 37.11 41.45 37.54 35.71 41.60 2 0 16.42-999 ?-999 ?-999 ? C5 MPD H4392 mALA~A 15 35.97 37.74 43.63 36.94 37.89 43.83 33.95 39.10 44.08 32.75 39.01 44.26 34.90 37.98 44.59 35.43 38.24 46.06 2 0 13.62-999 ?-999 ?-999 ? C1 MPD G4392 mGLU~A 16 34.50 40.12 43.42 35.50 40.09 43.37 32.69 40.58 41.79 31.53 41.01 41.68 33.67 41.18 42.84 34.54 42.29 42.23 2 0 11.69-999 ?-999 ?-999 ? C1 MPD G4392 mGLU~A 17 33.18 39.61 41.01 34.14 39.40 41.18 31.29 38.03 40.62 30.13 37.99 40.16 32.38 38.92 39.98 33.29 38.15 38.98 2 0 12.66-999 ?-999 ?-999 ? C5 MPD H4392 mALA~A 18 31.61 37.35 41.71 32.58 37.41 41.95 29.52 37.49 43.01 28.36 37.20 42.88 30.64 36.58 42.47 31.29 35.83 43.65 2 0 12.10-999 ?-999 ?-999 ? C5 MPD H4392 mLEU~A 19 29.92 38.60 43.61 30.91 38.68 43.70 28.13 40.16 42.95 26.91 40.28 43.11 29.00 39.60 44.10 29.77 40.69 44.85 3 0 8.73-999 ?-999 ?-999 ? C1 MPD G4392 mGLY~A 20 28.74 40.47 41.81 29.74 40.39 41.85 26.91 39.92 40.24 25.81 40.35 39.88 28.01 40.89 40.62-999.99-999.99-999.99 1 0 9.19-999 ?-999 ?-999 ? O2 MPD G4392 mLYS~A 21 27.17 38.60 40.33 28.06 38.37 40.71 25.06 37.55 40.90 23.88 37.43 40.54 26.20 37.60 39.88 26.86 36.22 39.74 2 0 8.21-999 ?-999 ?-999 ? C5 MPD H4392 mLEU~A 22 25.38 37.73 42.17 26.35 37.85 42.35 23.38 38.96 43.05 22.13 38.88 43.22 24.31 37.73 43.18 24.91 37.66 44.58 3 0 8.56-999 ?-999 ?-999 ? CM MPD G4392 mLYS~A 23 24.00 40.09 42.78 25.00 40.02 42.78 22.46 41.26 41.25 21.30 41.72 41.24 23.31 41.33 42.53 24.30 42.47 42.50 2 0 6.00-999 ?-999 ?-999 ? CM MPD G4392 mALA~A 24 22.97 40.58 40.23 23.93 40.32 40.36 20.91 39.44 39.33 19.81 39.76 38.81 22.18 40.25 39.04 23.11 39.53 37.97 2 0 8.84-999 ?-999 ?-999 ? C5 MPD H4392 mILE~A 25 21.06 38.42 40.16 22.00 38.21 40.41 18.86 38.58 41.24 17.71 38.50 40.83 19.94 37.67 40.64 20.37 36.63 41.70 3 0 8.73-999 ?-999 ?-999 ? C5 MPD H4392 mARG~A 26 19.25 39.43 42.19 20.23 39.36 42.40 17.53 41.21 41.88 16.35 41.48 42.13 18.36 40.36 42.86 19.19 41.24 43.80 2 0 -7.34-999 ?-999 ?-999 ? CM MPD G4392s mGLN~A 27 18.14 41.63 40.78 19.06 41.28 40.65 16.29 41.88 39.13 15.41 42.58 38.61 17.47 42.54 39.84 18.45 43.11 38.82 2 0 8.97-999 ?-999 ?-999 ? CM MPD G4392 mLEU~A 28 16.24 40.55 39.15 16.99 40.13 39.66 13.90 39.58 39.30 12.85 39.23 38.74 15.19 39.77 38.49 15.75 38.40 38.08 3 0 10.94-999 ?-999 ?-999 ? C1 MPD H4392 mCYH.A 29 13.97 39.85 40.60 14.89 40.10 40.91 11.60 40.57 40.93 11.70 41.75 40.64 12.82 39.79 41.47 13.16 40.35 42.82 2 0 12.07-999 ?-999 ?-999 ? CM MPD G4392 mGLY.A 30 10.47 39.88 40.85 10.55 38.93 41.15 9.22 40.88 38.91 8.26 41.54 38.44 9.23 40.49 40.37-999.99-999.99-999.99 1 0 15.23-999 ?-999 ?-999 ? CM MPD G4392 mALA.A 31 10.25 40.47 38.15 10.92 39.90 38.63 9.02 40.55 35.99 8.64 41.22 35.03 10.35 40.87 36.73 11.51 40.16 36.03 2 0 13.68-999 ?-999 ?-999 ? O2 MPD H4392 mGLU.A 32 8.39 39.48 36.44 8.82 39.08 37.25 5.90 39.54 36.42 4.81 39.21 35.97 7.18 38.94 35.83 7.16 37.41 36.01 2 0 14.76-999 ?-999 ?-999 ? O2 MPD H4392 mASP.A 33 6.02 40.37 37.46 6.96 40.48 37.78 4.58 42.27 37.20 5.34 43.21 37.27 4.86 41.05 38.05 5.15 41.54 39.48 2 0 18.35-999 ?-999 ?-999 ? O2 MPD H4392 mSER~A 38 4.99 39.39 48.92 4.02 39.29 48.71 7.20 40.44 48.26 8.39 40.59 48.45 6.42 39.54 49.24 7.09 38.15 49.30 2 0 16.32-999 ?-999 ?-999 ? C5 MPD G4392 mASP~A 39 6.55 41.07 47.26 5.55 41.02 47.33 8.57 42.51 46.64 9.69 42.06 46.36 7.30 41.76 46.17 6.42 42.58 45.19 2 0 14.62-999 ?-999 ?-999 ? C5 MPD G4392 mMETA 40 8.42 43.63 47.36 7.49 43.87 47.61 10.37 43.76 48.90 11.58 43.95 48.99 9.61 44.40 47.72 9.29 45.89 47.95 2 0 11.27-999 ?-999 ?-999 ? C5 MPD G4392 mGLN~A 41 9.71 42.96 49.75 8.73 42.90 49.61 11.37 41.16 50.20 12.46 40.92 50.70 10.46 42.24 50.80 9.55 41.65 51.87 2 0 11.67-999 ?-999 ?-999 ? C5 MPD G4392 mGLU~A 42 10.94 40.54 49.11 10.01 40.81 48.84 13.14 40.22 48.06 14.20 39.70 48.35 11.78 39.56 48.40 11.11 39.12 47.11 2 0 11.76-999 ?-999 ?-999 ? CM MPD G4392 mVAL~A 43 13.06 41.38 47.44 12.12 41.69 47.29 15.09 42.49 48.26 16.32 42.33 48.27 14.24 42.15 47.03 13.80 43.43 46.27 3 0 8.39-999 ?-999 ?-999 ? CM MPD G4392 mGLU~A 44 14.42 42.97 49.32 13.43 43.05 49.18 15.87 42.15 51.20 16.93 42.34 51.78 15.09 43.33 50.56 14.04 43.87 51.55 2 0 7.41-999 ?-999 ?-999 ? C5 MPD G4392 mILE~A 45 15.30 40.97 51.12 14.39 41.00 50.70 17.31 39.53 50.88 18.34 39.32 51.52 15.95 39.74 51.61 15.02 38.54 51.47 3 0 9.29-999 ?-999 ?-999 ? CM MPD G4392 mTRP~A 46 17.30 39.66 49.56 16.40 39.80 49.17 19.53 40.72 49.18 20.74 40.46 49.38 18.53 39.60 48.78 18.22 39.63 47.29 3 0 6.73-999 ?-999 ?-999 ? CM MPD G4392 mTHR~A 47 19.06 41.97 49.26 18.09 42.06 49.01 20.67 42.75 50.95 21.89 42.92 51.07 19.91 43.08 49.66 19.08 44.37 49.90 2 0 -3.91-999 ?-999 ?-999 ? CM MPD G4392s mASN~A 48 19.90 42.30 51.92 18.96 42.16 51.64 21.44 40.86 53.22 22.51 40.96 53.77 20.39 42.04 53.27 19.18 41.74 54.16 2 0 7.07-999 ?-999 ?-999 ? CM MPD G4392 mARG~A 49 21.15 39.80 52.50 20.26 39.84 52.06 23.41 39.02 51.60 24.50 38.58 51.95 22.10 38.69 52.39 21.40 37.47 51.79 2 0 8.26-999 ?-999 ?-999 ? CM MPD G4392 mILE~A 50 23.28 39.79 50.53 22.33 40.05 50.33 25.31 41.13 50.53 26.53 40.96 50.60 24.42 40.20 49.72 23.94 40.85 48.36 3 0 5.80-999 ?-999 ?-999 ? C1 MPD G4392 mLYS~A 51 24.69 42.08 51.22 23.70 42.12 51.09 26.19 42.21 53.20 27.32 42.55 53.48 25.42 42.97 52.10 24.44 43.96 52.75 2 0 5.02-999 ?-999 ?-999 ? C1 MPD G4392 mGLU~A 52 25.56 41.20 53.80 24.63 41.03 53.47 27.45 39.72 54.25 28.54 39.76 54.83 26.21 40.41 54.84 25.22 39.37 55.33 2 0 8.82-999 ?-999 ?-999 ? C1 MPD G4392 mLEU~A 53 27.30 39.18 53.04 26.38 39.24 52.66 29.54 39.54 51.99 30.74 39.29 52.22 28.45 38.55 52.36 27.97 37.75 51.15 3 0 9.35-999 ?-999 ?-999 ? C1 MPD G4392 mGLU~A 54 29.15 40.68 51.41 28.17 40.75 51.25 30.86 42.22 52.30 32.10 42.36 52.30 30.11 41.71 51.05 29.36 42.83 50.31 2 0 7.68-999 ?-999 ?-999 ? C1 MPD G4392 mASP~A 55 30.12 42.41 53.40 29.14 42.23 53.27 31.75 41.83 55.17 32.82 42.21 55.65 30.70 42.85 54.67 29.63 42.98 55.76 2 0 9.64-999 ?-999 ?-999 ? C1 MPD G4392 mTRP~A 56 31.41 40.55 55.10 30.46 40.42 54.81 33.56 39.44 54.53 34.71 39.44 55.02 32.33 39.46 55.43 31.60 38.10 55.37 3 0 12.58-999 ?-999 ?-999 ? C1 MPD G4392 mLEU~A 57 33.34 39.45 53.21 32.37 39.43 52.94 35.50 40.52 52.57 36.70 40.20 52.58 34.44 39.48 52.27 33.95 39.65 50.81 3 0 12.64-999 ?-999 ?-999 ? C1 MPD G4392 mTRP~A 58 35.07 41.77 52.72 34.07 41.87 52.79 36.38 43.24 54.19 37.31 44.01 54.37 35.99 42.89 52.77 35.44 44.15 52.08 3 0 12.92-999 ?-999 ?-999 ? C1 MPD G4392 mGLY~A 59 35.67 42.69 55.16 34.94 42.09 54.84 36.52 41.83 57.43 37.30 42.11 58.33 35.96 42.96 56.58-999.99-999.99-999.99 1 0 14.70-999 ?-999 ?-999 ? C1 MPD G4392 mGLU.A 60 36.06 40.55 57.22 35.44 40.46 56.44 37.28 38.34 57.32 38.21 37.76 57.90 36.45 39.38 58.05 35.22 38.64 58.59 2 0 16.96-999 ?-999 ?-999 ? C1 MPD G4392 mSER.A 61 36.93 38.13 56.07 36.34 38.84 55.69 38.92 36.88 55.15 39.63 37.82 55.41 37.39 36.96 55.32 36.77 36.98 53.90 2 0 17.36-999 ?-999 ?-999 ? C1 MPD G4392 mPRO.A 62 39.42 35.74 54.65 38.78 34.98 54.49 41.37 36.72 53.35 42.59 37.01 53.31 40.85 35.72 54.38 41.11 34.30 53.94 3 0 20.36-999 ?-999 ?-999 ? C1 MPD G4392 mILE.A 63 40.48 37.29 52.53 39.53 36.99 52.65 40.63 39.73 51.95 40.88 40.63 51.15 40.92 38.26 51.55 40.38 37.89 50.11 3 0 18.57-999 ?-999 ?-999 ? C1 MPD G4392 mALA.A 64 40.14 39.95 53.19 39.97 39.11 53.70 41.19 42.10 53.86 41.14 43.33 53.80 39.90 41.29 53.75 39.15 41.21 55.13 2 0 17.19-999 ?-999 ?-999 ? C1 MPD G4392 mMETB 1 29.32 73.77 62.72 29.58 74.70 62.45 28.59 71.45 61.95 29.07 70.30 61.93 28.93 72.38 63.12 27.72 72.40 64.05 2 0 14.12-999 ?-999 ?-999 ? C5 MPD D4391 mMETB 2 27.76 71.92 61.02 27.52 72.88 61.15 28.10 71.30 58.67 28.58 72.41 58.43 27.26 71.09 59.92 25.82 71.46 59.53 2 0 12.48-999 ?-999 ?-999 ? C5 MPD D4391 mTHR~B 3 28.21 70.26 57.86 27.98 69.38 58.29 27.41 70.85 55.66 26.30 70.85 56.20 28.64 70.39 56.47 29.16 69.06 55.91 2 0 14.71-999 ?-999 ?-999 ? C5 MPD D4391 mLYS~B 4 27.62 71.25 54.40 28.58 71.31 54.14 25.63 70.34 53.22 24.40 70.45 53.13 26.52 71.57 53.51 27.02 72.15 52.18 2 0 15.04-999 ?-999 ?-999 ? C5 MPD D4391 mLYS~B 5 26.26 69.18 53.04 27.25 69.23 53.14 24.59 67.59 53.91 23.46 67.16 53.68 25.53 67.95 52.74 26.50 66.79 52.45 2 0 14.07-999 ?-999 ?-999 ? C5 MPD D4391 mGLU~B 6 25.06 67.78 55.14 26.01 68.09 55.16 23.11 68.54 56.40 22.00 68.22 56.78 24.25 67.54 56.34 25.06 67.69 57.60 2 0 10.63-999 ?-999 ?-999 ? C5 MPD D4391 mARG~B 7 23.41 69.79 56.09 24.36 69.94 55.84 21.31 70.52 55.08 20.12 70.69 55.33 22.37 70.83 56.12 23.00 72.20 55.91 2 0 10.33-999 ?-999 ?-999 ? C5 MPD D4391 mILE~B 8 21.73 70.04 53.92 22.72 69.91 53.87 19.94 68.49 53.25 18.75 68.47 52.99 20.80 69.72 52.84 21.52 69.50 51.49 3 0 11.73-999 ?-999 ?-999 ? C5 MPD D4391 mALA~B 9 20.52 67.50 53.92 21.50 67.62 54.05 18.64 66.80 55.39 17.53 66.31 55.31 19.73 66.35 54.39 20.59 65.33 55.01 2 0 9.42-999 ?-999 ?-999 ? C5 MPD D4391 mILE~B 10 18.99 67.72 56.28 19.96 67.97 56.25 16.91 69.03 56.46 15.74 68.85 56.78 18.04 68.32 57.21 18.74 69.25 58.28 3 0 6.46-999 ?-999 ?-999 ? C5 MPD D4391 mGLN~B 11 17.25 69.81 55.42 18.23 69.90 55.27 15.33 69.48 53.84 14.12 69.70 53.77 16.25 70.47 54.59 16.93 71.42 53.59 2 0 9.11-999 ?-999 ?-999 ? O4 MPD D4391 mARG~B 12 15.89 68.38 53.35 16.89 68.33 53.44 14.14 66.70 53.77 13.01 66.44 53.43 15.10 67.35 52.73 15.99 66.29 52.05 2 0 10.37-999 ?-999 ?-999 ? O4 MPD D4391 mSER~B 13 14.61 66.45 54.98 15.58 66.65 55.09 12.52 66.85 56.27 11.37 66.41 56.30 13.72 65.93 56.05 14.47 65.63 57.38 2 0 7.26-999 ?-999 ?-999 ? O4 MPD D4391 mMETB 14 12.81 68.13 56.41 13.79 68.32 56.42 10.86 69.27 55.33 9.66 69.48 55.50 11.81 69.18 56.53 12.48 70.52 56.78 2 0 7.04-999 ?-999 ?-999 ? O4 MPD D4391 mALA~B 15 11.37 69.12 54.12 12.36 69.01 54.09 9.45 67.96 52.94 8.31 68.16 52.55 10.49 69.12 52.93 11.30 69.10 51.61 2 0 10.82-999 ?-999 ?-999 ? O4 MPD D4391 mGLU~B 16 9.82 66.80 53.46 10.79 66.77 53.72 7.74 66.08 54.58 6.56 65.72 54.37 8.87 65.68 53.61 9.59 64.42 54.13 2 0 11.01-999 ?-999 ?-999 ? O4 MPD D4391 mGLU~B 17 8.08 66.80 55.67 9.06 66.92 55.75 6.11 68.33 55.96 4.88 68.33 56.21 7.08 67.33 56.63 7.78 68.02 57.83 2 0 9.54-999 ?-999 ?-999 ? O4 MPD D4391 mALA~B 18 6.64 69.19 55.11 7.64 69.10 55.02 4.91 69.46 53.41 3.72 69.77 53.31 5.83 70.18 54.39 6.71 71.20 53.64 2 0 12.21-999 ?-999 ?-999 ? O4 MPD D4391 mLEU~B 19 5.45 68.46 52.73 6.42 68.31 52.91 3.52 66.93 52.54 2.37 66.82 52.07 4.63 67.66 51.78 5.47 66.64 51.03 3 0 14.73-999 ?-999 ?-999 ? O4 MPD D4391 mGLY~B 20 3.88 66.39 53.68 4.86 66.49 53.86 1.74 66.60 54.92 0.57 66.18 54.88 2.91 65.70 54.57-999.99-999.99-999.99 1 0 14.22-999 ?-999 ?-999 ? O4 MPD D4391 mLYS~B 21 2.04 67.85 55.25 3.02 68.05 55.25 0.10 69.13 54.38 -1.11 69.20 54.52 1.00 68.82 55.57 1.62 70.12 56.12 2 0 15.13-999 ?-999 ?-999 ? O4 MPD D4391 mLEU~B 22 0.68 69.31 53.18 1.68 69.32 53.19 -1.00 68.30 51.64 -2.14 68.46 51.18 -0.14 69.50 51.98 0.73 69.89 50.75 3 0 18.13-999 ?-999 ?-999 ? O4 MPD D4391 mLYS~B 23 -0.45 67.09 51.83 0.50 67.11 52.14 -2.35 65.74 52.65 -3.43 65.29 52.33 -1.21 65.87 51.61 -0.28 64.65 51.58 2 0 18.25-999 ?-999 ?-999 ? OXT ACT G1102 mALA~B 24 -2.10 66.23 53.86 -1.16 66.55 53.98 -4.28 67.17 54.49 -5.45 66.79 54.62 -3.09 66.29 54.91 -2.37 66.80 56.24 2 0 14.66-999 ?-999 ?-999 ? OXT ACT G1102 mILE~B 25 -3.99 68.30 53.86 -3.01 68.48 53.78 -5.90 68.47 52.34 -7.11 68.51 52.44 -5.03 69.20 53.33 -4.42 70.44 52.63 3 0 14.81-999 ?-999 ?-999 ? OXT ACT G1102 mARG~B 26 -5.25 67.78 51.41 -4.26 67.82 51.51 -6.96 66.04 50.92 -8.08 65.93 50.40 -5.93 67.03 50.35 -4.90 66.37 49.42 2 0 16.33-999 ?-999 ?-999 ? OXT ACT G1102 mGLN~B 27 -6.62 65.38 52.03 -5.72 65.61 52.40 -8.78 64.96 53.21 -9.73 64.18 53.43 -7.48 64.41 52.65 -6.74 63.64 53.75 2 0 13.55-999 ?-999 ?-999 ? OXT ACT G1102 mLEU~B 28 -8.83 66.27 53.45 -7.98 66.75 53.26 -11.08 67.26 52.85 -12.16 67.74 53.16 -10.06 66.90 53.95 -9.70 68.17 54.74 3 0 11.25-999 ?-999 ?-999 ? OXT ACT G1102 mCYH.B 29 -10.69 67.13 51.59 -9.75 66.82 51.47 -12.86 66.57 50.60 -12.77 65.37 50.85 -11.61 67.44 50.49 -10.98 67.24 49.13 2 0 14.17-999 ?-999 ?-999 ? OXT ACT G1102 mGLY.B 30 -14.01 67.23 50.46 -13.89 68.21 50.28 -15.67 66.02 51.93 -16.63 65.27 52.02 -15.32 66.60 50.56-999.99-999.99-999.99 1 0 13.79-999 ?-999 ?-999 ? OXT ACT G1102 mALA.B 31 -14.93 66.37 52.99 -14.21 67.03 52.78 -16.52 66.27 54.88 -17.10 65.63 55.77 -15.18 65.81 54.33 -14.08 66.18 55.32 2 0 9.99-999 ?-999 ?-999 ? OXT ACT G1102 mGLU.B 32 -17.00 67.40 54.37 -16.40 67.81 53.69 -19.50 67.32 54.13 -20.61 67.45 54.65 -18.28 67.97 54.78 -18.31 69.47 54.48 2 0 10.56-999 ?-999 ?-999 ? OXT ACT G1102 mASP.B 33 -19.30 66.64 52.99 -18.34 66.51 52.76 -20.40 64.62 52.14 -20.75 63.97 53.13 -20.41 66.14 52.18 -20.33 66.70 50.75 2 0 13.56-999 ?-999 ?-999 ? OXT ACT G1102 mMETB 40 -14.00 66.07 43.87 -14.55 66.77 44.32 -12.28 65.57 42.08 -11.13 65.16 41.96 -13.18 65.02 43.19 -14.05 63.89 42.65 2 0 21.13-999 ?-999 ?-999 ? OXT ACT G1102 mGLN.B 41 -12.80 66.50 41.28 -13.79 66.55 41.25 -11.05 68.19 41.49 -9.92 68.54 41.19 -11.92 67.38 40.51 -12.71 68.36 39.64 2 0 23.96-999 ?-999 ?-999 ? OXT ACT G1102 mGLU.B 42 -11.63 68.52 42.64 -12.57 68.20 42.72 -9.74 68.49 44.18 -8.67 69.03 44.40 -10.92 69.29 43.67 -11.87 69.59 44.84 2 0 21.21-999 ?-999 ?-999 ? OXT ACT G1102 mVAL.B 43 -9.95 67.18 44.34 -10.87 66.88 44.07 -7.82 66.23 43.85 -6.63 66.22 44.19 -8.92 66.29 44.87 -9.47 64.88 45.13 3 0 20.16-999 ?-999 ?-999 ? OXT ACT G1102 mGLU.B 44 -8.23 66.20 42.58 -9.22 66.25 42.45 -6.38 67.32 41.34 -5.21 67.19 41.01 -7.26 66.09 41.49 -7.97 65.73 40.17 2 0 23.87-999 ?-999 ?-999 ? OXT ACT G1102 mILE.B 45 -6.95 68.48 41.60 -7.93 68.42 41.79 -5.05 69.67 42.67 -3.90 70.03 42.37 -6.19 69.73 41.62 -7.14 70.94 41.80 3 0 24.43-999 ?-999 ?-999 ? OXT ACT G1102 mTRP.B 46 -5.38 69.24 43.88 -6.35 69.02 43.97 -3.31 68.07 44.55 -2.12 68.31 44.64 -4.37 69.11 44.95 -5.05 68.72 46.27 3 0 22.03-999 ?-999 ?-999 ? OXT ACT G1102 mTHR.B 47 -3.74 66.90 44.10 -4.74 66.81 44.09 -1.83 66.37 42.67 -0.63 66.18 42.81 -2.83 65.85 43.69 -3.57 64.68 43.02 2 0 23.59-999 ?-999 ?-999 ? OXT ACT G1102 mASN.B 48 -2.34 67.05 41.67 -3.33 67.19 41.71 -0.46 68.59 41.07 0.72 68.51 40.74 -1.47 67.53 40.61 -2.34 68.04 39.46 2 0 27.01-999 ?-999 ?-999 ? OXT ACT G1102 mARG.B 49 -0.92 69.51 41.90 -1.88 69.39 42.14 0.96 70.07 43.43 2.10 70.55 43.46 -0.08 70.60 42.43 -0.95 71.69 43.03 2 0 25.19-999 ?-999 ?-999 ? O4 MPD D4391 mILE.B 50 0.59 69.07 44.23 -0.37 68.81 44.13 2.60 67.68 44.39 3.77 67.75 44.73 1.53 68.43 45.15 0.77 67.49 46.16 3 0 21.88-999 ?-999 ?-999 ? O4 MPD D4391 mLYS.B 51 2.19 66.99 43.31 1.21 67.03 43.11 4.11 67.19 41.85 5.27 66.89 41.78 3.13 66.24 42.51 2.40 65.41 41.42 2 0 23.35-999 ?-999 ?-999 ? O4 MPD D4391 mGLU.B 52 3.61 68.31 41.36 2.62 68.39 41.46 5.51 69.81 41.74 6.70 69.89 41.42 4.45 69.34 40.73 3.60 70.50 40.26 2 0 24.28-999 ?-999 ?-999 ? O4 MPD F4393 mLEU.B 53 5.08 70.07 42.97 4.10 69.94 43.13 7.01 69.42 44.38 8.21 69.65 44.52 6.02 70.51 44.00 5.27 70.98 45.23 3 0 20.87-999 ?-999 ?-999 ? O4 MPD D4391 mGLU.B 54 6.51 68.19 44.54 5.52 68.12 44.42 8.40 66.79 43.76 9.57 66.62 44.05 7.36 67.08 44.87 6.48 65.87 45.25 2 0 19.40-999 ?-999 ?-999 ? O4 MPD D4391 mASP.B 55 8.00 66.81 42.49 7.02 66.96 42.38 10.03 67.75 41.37 11.21 67.49 41.14 8.95 66.64 41.37 8.21 66.62 40.03 2 0 22.20-999 ?-999 ?-999 ? O4 MPD G4392 mTRP.B 56 9.62 68.99 41.63 8.63 69.08 41.72 11.57 69.84 42.92 12.78 69.94 42.76 10.57 70.09 41.76 9.81 71.41 41.94 3 0 19.64-999 ?-999 ?-999 ? O4 MPD F4393 mLEU.B 57 11.06 69.49 44.09 10.06 69.38 44.08 12.99 68.26 45.01 14.15 68.48 45.29 11.91 69.30 45.26 11.08 68.86 46.47 3 0 17.97-999 ?-999 ?-999 ? O4 MPD D4391 mTRP.B 58 12.59 67.12 44.47 11.64 67.08 44.17 14.27 66.01 43.00 15.25 65.29 42.85 13.53 66.02 44.35 12.85 64.69 44.60 3 0 18.77-999 ?-999 ?-999 ? O4 MPD G4392 mGLY.B 59 13.80 66.81 42.05 13.03 67.37 42.34 15.20 68.07 40.37 16.22 67.94 39.72 14.38 66.84 40.71-999.99-999.99-999.99 1 0 19.99-999 ?-999 ?-999 ? O4 MPD G4392 mGLU.B 60 14.74 69.24 40.80 14.03 69.17 41.49 15.77 71.48 41.34 16.64 72.30 41.06 15.25 70.52 40.27 14.14 71.23 39.52 2 0 17.39-999 ?-999 ?-999 ? O4 MPD F4393 mSER.B 61 15.21 71.40 42.56 14.58 70.63 42.65 16.94 72.32 44.14 17.68 71.37 43.90 15.50 72.35 43.64 14.58 72.03 44.82 2 0 15.04-999 ?-999 ?-999 ? O4 MPD F4393 mPRO.B 62 17.32 73.30 44.95 16.65 74.02 45.12 18.97 72.00 46.38 20.14 71.71 46.70 18.67 73.23 45.51 18.75 74.47 46.39 3 0 13.18-999 ?-999 ?-999 ? O4 MPD F4393 mILE.B 63 17.91 71.31 46.83 17.03 71.70 46.56 17.92 68.79 46.91 18.02 67.73 47.53 18.08 70.10 47.65 17.20 70.13 48.96 3 0 15.99-999 ?-999 ?-999 ? C5 MPD D4391 mALA.B 64 17.77 68.84 45.58 17.78 69.76 45.20 18.87 66.81 44.65 19.96 67.28 44.95 17.59 67.65 44.77 17.04 68.04 43.40 2 0 18.42-999 ?-999 ?-999 ? C5 MPD D4391 mMETC 1 -22.33 67.43 59.41 -22.54 66.85 58.63 -21.10 69.49 60.22 -21.49 70.64 60.41 -22.01 68.30 60.59 -21.40 67.47 61.72 2 0 8.93-999 ?-999 ?-999 ? OXT ACT G1102 mMETC 2 -19.92 69.22 59.68 -19.72 68.24 59.61 -19.47 70.86 57.90 -19.82 70.10 56.99 -18.99 70.28 59.23 -17.57 69.71 59.07 2 0 8.31-999 ?-999 ?-999 ? OXT ACT G1102 mTHR~C 3 -19.47 72.19 57.77 -19.21 72.68 58.61 -18.61 72.95 55.58 -17.47 72.84 56.04 -19.83 72.85 56.51 -20.34 74.28 56.73 2 0 11.95-999 ?-999 ?-999 ? OXT ACT G1102 mLYS~C 4 -18.86 73.18 54.30 -19.83 73.26 54.07 -16.91 74.54 53.67 -15.69 74.50 53.49 -17.77 73.31 53.34 -18.26 73.39 51.91 2 0 13.81-999 ?-999 ?-999 ? OXT ACT G1102 mLYS~C 5 -17.55 75.61 54.17 -18.53 75.50 54.29 -15.83 76.56 55.65 -14.71 77.07 55.64 -16.82 76.83 54.51 -17.79 77.93 54.94 2 0 15.08-999 ?-999 ?-999 ? OXT ACT G1102 mGLU~C 6 -16.28 75.79 56.63 -17.24 75.53 56.53 -14.33 74.47 57.28 -13.22 74.60 57.73 -15.44 75.39 57.75 -16.23 74.69 58.83 2 0 11.81-999 ?-999 ?-999 ? OXT ACT G1102 mARG~C 7 -14.64 73.58 56.35 -15.60 73.59 56.05 -12.54 73.46 55.09 -11.34 73.21 55.24 -13.60 72.68 55.84 -14.21 71.59 54.99 2 0 11.03-999 ?-999 ?-999 ? OXT ACT G1102 mILE~C 8 -12.97 74.41 54.28 -13.96 74.51 54.21 -11.20 76.10 54.53 -9.99 76.24 54.31 -12.06 75.23 53.56 -12.78 76.07 52.47 3 0 14.58-999 ?-999 ?-999 ? OXT ACT G1102 mALA~C 9 -11.81 76.63 55.60 -12.79 76.46 55.67 -9.94 76.52 57.26 -8.81 76.96 57.42 -11.04 77.41 56.59 -11.96 78.11 57.67 2 0 14.46-999 ?-999 ?-999 ? OXT ACT G1102 mILE~C 10 -10.27 75.28 57.58 -11.24 75.07 57.41 -8.15 74.09 57.15 -7.00 74.15 57.56 -9.32 74.32 58.14 -10.01 73.00 58.59 3 0 11.78-999 ?-999 ?-999 ? OXT ACT G1102 mGLN~C 11 -8.47 73.86 55.88 -9.46 73.83 55.72 -6.55 74.90 54.68 -5.33 74.77 54.62 -7.46 73.67 54.82 -8.13 73.35 53.48 2 0 14.20-999 ?-999 ?-999 ? OXT ACT G1102 mARG~C 12 -7.14 76.09 54.70 -8.14 76.04 54.71 -5.43 77.49 55.96 -4.27 77.91 55.83 -6.37 77.35 54.72 -7.32 78.55 54.67 2 0 17.10-999 ?-999 ?-999 ? OXT ACT G1102 mSER~C 13 -5.94 77.19 57.15 -6.92 76.99 57.14 -3.88 76.22 58.18 -2.72 76.59 58.48 -5.07 77.17 58.35 -5.84 76.81 59.65 2 0 15.95-999 ?-999 ?-999 ? OXT ACT G1102 mMETC 14 -4.13 75.03 57.66 -5.10 74.90 57.45 -2.10 74.48 56.33 -0.89 74.27 56.45 -3.09 74.02 57.41 -3.73 72.67 57.00 2 0 15.63-999 ?-999 ?-999 ? OXT ACT G1102 mALA~C 15 -2.62 75.15 55.30 -3.62 75.20 55.29 -0.75 76.74 54.93 0.37 76.78 54.48 -1.76 75.75 54.29 -2.59 76.43 53.18 2 0 18.99-999 ?-999 ?-999 ? OXT ACT G1102 mGLU~C 16 -1.17 77.56 55.89 -2.13 77.48 56.12 0.90 77.73 57.17 2.06 78.16 57.07 -0.26 78.49 56.53 -0.97 79.39 57.57 2 0 19.05-999 ?-999 ?-999 ? O4 MPD D4391 mGLU~C 17 0.60 76.57 57.77 -0.37 76.34 57.70 2.58 75.11 57.46 3.78 75.05 57.68 1.62 75.74 58.47 0.94 74.69 59.37 2 0 15.49-999 ?-999 ?-999 ? O4 MPD D4391 mALA~C 18 2.04 74.69 56.32 1.05 74.79 56.29 3.84 75.18 54.72 5.00 74.89 54.51 2.87 74.12 55.24 1.95 73.61 54.10 2 0 15.07-999 ?-999 ?-999 ? O4 MPD D4391 mLEU~C 19 3.33 76.40 54.50 2.34 76.47 54.66 5.27 77.88 55.12 6.43 78.23 54.79 4.19 77.52 54.06 3.34 78.72 53.75 3 0 16.53-999 ?-999 ?-999 ? O4 MPD D4391 mGLY~C 20 4.87 77.81 56.39 3.91 77.57 56.51 6.95 77.08 57.45 8.10 77.44 57.67 5.78 78.06 57.50-999.99-999.99-999.99 1 0 14.32-999 ?-999 ?-999 ? O4 MPD D4391 mLYS~C 21 6.63 75.82 57.18 5.64 75.66 57.05 8.62 75.02 55.88 9.84 74.94 56.07 7.63 74.77 57.07 6.98 73.39 57.00 2 0 11.23-999 ?-999 ?-999 ? O4 MPD D4391 mLEU~C 22 8.10 75.33 54.71 7.11 75.31 54.70 9.77 76.95 53.83 10.94 77.03 53.48 8.94 75.68 53.56 8.09 75.81 52.29 3 0 13.35-999 ?-999 ?-999 ? O4 MPD D4391 mLYS~C 23 9.17 77.95 54.48 8.19 77.80 54.65 11.04 78.81 55.90 12.14 79.35 55.84 9.93 79.15 54.89 9.00 80.27 55.39 2 0 14.56-999 ?-999 ?-999 ? O4 MPD D4391 mALA~C 24 10.78 77.87 56.82 9.84 77.51 56.79 12.98 76.78 57.02 14.12 76.96 57.40 11.80 77.42 57.76 11.17 76.37 58.79 2 0 11.19-999 ?-999 ?-999 ? O4 MPD D4391 mILE~C 25 12.69 76.02 55.96 11.71 75.91 55.79 14.65 76.52 54.53 15.88 76.41 54.55 13.75 75.42 55.13 13.14 74.60 54.00 3 0 10.96-999 ?-999 ?-999 ? O4 MPD D4391 mARG~C 26 14.00 77.55 53.99 13.00 77.46 54.06 15.73 79.32 54.30 16.84 79.69 53.89 14.70 78.70 53.35 13.68 79.72 52.83 2 0 -13.23-999 ?-999 ?-999 ? O4 MPD F4393s mGLN~C 27 15.36 79.45 55.57 14.44 79.12 55.77 17.52 79.30 56.82 18.49 79.90 57.35 16.23 80.04 56.57 15.50 80.29 57.91 2 0 -13.98-999 ?-999 ?-999 ? O4 MPD D4391s mLEU~C 28 17.60 78.02 56.45 16.79 77.68 55.97 19.88 77.29 55.63 20.99 76.78 55.80 18.81 77.23 56.76 18.43 75.76 57.02 3 0 12.09-999 ?-999 ?-999 ? C4 MPD D4391 mCYH.C 29 19.54 77.93 54.52 18.61 78.28 54.50 21.75 78.82 53.93 21.66 79.89 54.52 20.49 78.07 53.43 19.87 78.86 52.28 2 0 11.82-999 ?-999 ?-999 ? O4 MPD F4393 mGLY.C 30 22.90 78.25 53.73 22.85 77.36 53.27 24.30 78.94 55.63 25.14 79.72 56.13 24.13 78.89 54.15-999.99-999.99-999.99 1 0 12.06-999 ?-999 ?-999 ? O4 MPD F4393 mALA.C 31 23.56 78.12 56.37 22.91 77.56 55.86 25.17 77.63 58.11 25.82 78.16 59.01 23.72 78.09 57.81 22.70 77.16 58.43 2 0 14.39-999 ?-999 ?-999 ? C4 MPD D4391 mGLU.C 32 25.65 76.66 57.34 24.99 76.31 56.67 28.08 77.14 56.97 27.75 78.21 56.49 27.02 76.15 57.48 27.16 74.79 56.77 2 0 15.50-999 ?-999 ?-999 ? C4 MPD D4391 mASP.C 33 29.35 76.79 57.07 29.54 75.97 57.61 29.93 77.77 54.98 29.76 76.77 54.26 30.37 77.61 56.43 31.73 76.94 56.46 2 0 16.85-999 ?-999 ?-999 ? O4 MPD F4393 mSER.C 34 29.79 79.01 54.53 30.07 79.73 55.16 29.64 80.61 52.61 29.83 81.58 53.34 29.25 79.26 53.20 27.73 79.16 53.27 2 0 13.26-999 ?-999 ?-999 ? O4 MPD F4393 mSER~C 35 29.75 80.65 51.28 29.64 79.76 50.84 28.68 82.58 50.39 27.67 81.94 50.07 30.00 81.89 50.55 30.65 81.64 49.17 2 0 10.93-999 ?-999 ?-999 ? C1 MPD F4393 mASP~C 36 28.70 83.89 50.60 29.62 84.26 50.80 26.77 84.54 49.22 25.55 84.65 49.20 27.53 84.73 50.54 27.92 86.21 50.74 2 0 8.38-999 ?-999 ?-999 ? O4 MPD F4393 mSER~C 37 27.47 84.27 48.11 28.46 84.15 48.24 26.08 82.79 46.64 25.01 82.70 46.01 26.78 84.15 46.81 27.70 84.46 45.63 2 0 5.66-999 ?-999 ?-999 ? C1 MPD F4393 mSER~C 38 26.68 81.74 47.18 27.57 81.94 47.59 24.74 80.47 47.94 23.69 80.04 47.44 26.05 80.42 47.16 26.95 79.35 47.79 2 0 7.58-999 ?-999 ?-999 ? O4 MPD F4393 mASP~C 39 24.83 81.01 49.14 25.77 81.24 49.40 22.61 81.97 49.28 21.47 81.53 49.21 23.67 81.24 50.01 24.06 82.08 51.22 2 0 7.41-999 ?-999 ?-999 ? O4 MPD F4393 mMETC 40 23.00 83.11 48.71 23.98 83.30 48.72 21.34 83.36 46.88 20.17 83.59 46.66 22.01 83.97 48.12 22.59 85.35 47.88 2 0 -3.96-999 ?-999 ?-999 ? O4 MPD F4393s mGLN~C 41 22.08 82.56 46.11 23.04 82.49 46.37 20.40 80.89 45.48 19.30 80.85 44.93 21.52 81.85 44.98 22.59 81.03 44.29 2 0 4.22-999 ?-999 ?-999 ? O4 MPD F4393 mGLU~C 42 20.74 80.09 46.49 21.69 80.19 46.78 18.54 79.86 47.66 17.37 79.47 47.43 19.75 79.14 47.08 20.44 78.38 48.19 2 0 7.51-999 ?-999 ?-999 ? O4 MPD F4393 mVAL~C 43 18.81 80.92 48.41 19.78 81.12 48.51 16.74 82.27 47.96 15.53 82.21 48.12 17.72 81.71 49.01 18.22 82.87 49.93 3 0 7.20-999 ?-999 ?-999 ? O4 MPD F4393 mGLU~C 44 17.27 82.82 46.87 18.27 82.86 46.85 15.52 82.27 45.20 14.36 82.50 44.94 16.44 83.33 45.79 17.34 83.90 44.67 2 0 5.91-999 ?-999 ?-999 ? O4 MPD F4393 mILE~C 45 16.06 81.09 44.96 17.03 81.05 45.21 14.15 79.51 45.31 12.99 79.36 44.88 15.30 79.97 44.38 16.24 78.77 44.06 3 0 8.76-999 ?-999 ?-999 ? O4 MPD F4393 mTRP~C 46 14.46 79.37 46.59 15.44 79.47 46.77 12.36 80.18 47.71 11.20 79.85 47.71 13.42 79.08 47.62 14.06 78.88 48.97 3 0 11.10-999 ?-999 ?-999 ? O4 MPD F4393 mTHR~C 47 12.78 81.46 47.73 13.78 81.57 47.70 10.91 82.57 46.65 9.68 82.64 46.84 11.89 82.59 47.79 12.66 83.95 47.77 2 0 10.72-999 ?-999 ?-999 ? O4 MPD F4393 mASN~C 48 11.43 82.41 45.44 12.42 82.27 45.42 9.60 81.27 44.17 8.43 81.43 43.81 10.57 82.44 44.25 11.43 82.50 43.00 2 0 11.61-999 ?-999 ?-999 ? O4 MPD F4393 mARG~C 49 10.08 80.07 44.51 11.04 80.06 44.77 8.13 78.95 45.60 6.98 78.60 45.35 9.23 78.89 44.49 10.06 77.64 44.64 2 0 14.29-999 ?-999 ?-999 ? O4 MPD F4393 mILE~C 50 8.48 79.46 46.78 9.45 79.68 46.86 6.49 80.71 47.45 5.28 80.54 47.66 7.49 79.65 47.84 8.15 80.01 49.18 3 0 15.78-999 ?-999 ?-999 ? O4 MPD F4393 mLYS~C 51 6.96 81.80 46.85 7.96 81.84 46.72 5.06 82.30 45.39 3.89 82.59 45.51 6.05 82.83 46.42 6.82 84.04 45.87 2 0 15.71-999 ?-999 ?-999 ? C5 MPD F4393 mGLU~C 52 5.53 81.53 44.41 6.52 81.44 44.42 3.61 79.99 44.04 2.45 79.96 43.61 4.68 80.87 43.41 5.52 80.02 42.48 2 0 17.74-999 ?-999 ?-999 ? O4 MPD F4393 mLEU~C 53 4.02 79.22 45.02 5.00 79.24 45.19 2.02 79.28 46.50 0.83 78.97 46.49 3.02 78.42 45.75 3.72 77.47 46.72 3 0 20.09-999 ?-999 ?-999 ? O4 MPD F4393 mGLU~C 54 2.47 80.30 47.22 3.47 80.38 47.23 0.53 81.86 47.04 -0.67 81.88 47.37 1.57 81.22 47.94 2.35 82.34 48.60 2 0 20.61-999 ?-999 ?-999 ? C5 MPD F4393 mASP~C 55 1.00 82.37 45.90 2.00 82.32 45.84 -0.95 81.95 44.43 -2.13 82.33 44.35 0.14 82.93 44.86 0.95 83.35 43.65 2 0 21.27-999 ?-999 ?-999 ? C5 MPD F4393 mTRP~C 56 -0.56 80.71 44.16 0.42 80.55 44.24 -2.52 79.43 44.90 -3.74 79.42 44.68 -1.52 79.67 43.77 -0.80 78.36 43.40 3 0 23.89-999 ?-999 ?-999 ? C5 MPD F4393 mLEU~C 57 -2.00 79.25 46.11 -1.00 79.37 46.14 -3.92 79.97 47.45 -5.09 79.64 47.57 -2.85 78.90 47.27 -2.05 78.81 48.57 3 0 24.45-999 ?-999 ?-999 ? OXT ACT G1102 mTRP~C 58 -3.50 81.23 47.48 -2.55 81.36 47.20 -5.13 82.95 46.73 -6.08 83.68 46.95 -4.40 82.30 47.91 -3.69 83.35 48.77 3 0 25.40-999 ?-999 ?-999 ? OXT ACT G1102 mGLY~C 59 -4.72 82.65 45.51 -3.95 82.01 45.50 -6.09 82.24 43.35 -7.09 82.61 42.73 -5.36 83.21 44.29-999.99-999.99-999.99 1 0 26.42-999 ?-999 ?-999 ? O2 MPD F4392 mGLU~C 60 -5.60 81.01 43.20 -4.89 80.77 43.86 -6.61 78.74 42.65 -7.39 78.07 41.96 -6.08 80.10 42.15 -4.96 79.92 41.11 2 0 27.71-999 ?-999 ?-999 ? OXT ACT G1102 mSER.C 61 -6.20 78.35 43.85 -5.69 79.03 44.38 -7.90 76.87 44.82 -8.68 77.81 44.94 -6.46 77.04 44.35 -5.51 76.75 45.56 2 0 24.29-999 ?-999 ?-999 ? OXT ACT G1102 mPRO.C 62 -8.28 75.65 45.12 -7.60 74.95 44.94 -9.97 76.15 47.00 -11.14 76.27 47.40 -9.65 75.44 45.67 -9.70 73.92 45.82 3 0 21.56-999 ?-999 ?-999 ? OXT ACT G1102 mILE.C 63 -8.93 76.63 47.70 -8.03 76.49 47.28 -8.93 78.81 48.93 -8.96 79.50 49.95 -9.14 77.28 49.00 -8.28 76.62 50.14 3 0 19.92-999 ?-999 ?-999 ? OXT ACT G1102 mALA.C 64 -8.74 79.33 47.72 -8.72 78.67 46.97 -9.93 81.48 47.71 -10.99 80.92 47.41 -8.58 80.76 47.53 -7.98 81.05 46.19 2 0 23.30-999 ?-999 ?-999 ? OXT ACT G1102 mMETD 2 28.41 65.32 61.57 28.82 65.84 60.81 28.31 63.14 62.65 28.80 62.66 61.64 27.80 64.57 62.69 26.26 64.59 62.60 2 0 11.86-999 ?-999 ?-999 ? C5 MPD D4391 mTHR~D 3 28.20 62.47 63.77 27.91 63.01 64.56 27.27 60.21 63.46 26.14 60.70 63.51 28.51 61.06 63.82 29.04 60.68 65.18 2 0 13.56-999 ?-999 ?-999 ? C5 MPD D4391 mLYS~D 4 27.50 58.96 63.08 28.47 58.72 62.99 25.58 57.82 64.08 24.37 57.71 64.00 26.41 58.02 62.82 26.95 56.68 62.35 2 0 13.34-999 ?-999 ?-999 ? C5 MPD D4391 mLYS~D 5 26.23 57.80 65.23 27.22 57.87 65.14 24.58 58.90 66.71 23.45 58.75 67.19 25.53 57.69 66.51 26.55 57.61 67.65 2 0 12.68-999 ?-999 ?-999 ? O4 MPD D4392 mGLU~D 6 25.05 60.09 66.37 25.98 60.09 66.01 23.08 61.22 65.54 21.95 61.53 65.90 24.24 61.28 66.52 25.04 62.53 66.24 2 0 9.94-999 ?-999 ?-999 ? C1 MPD D4391 mARG~D 7 23.37 60.82 64.31 24.33 60.57 64.18 21.27 59.74 63.65 20.09 59.95 63.43 22.34 60.77 63.27 22.95 60.48 61.91 2 0 8.46-999 ?-999 ?-999 ? C5 MPD D4391 mILE~D 8 21.69 58.63 64.24 22.68 58.57 64.35 19.90 58.10 65.84 18.71 57.83 65.86 20.77 57.60 64.68 21.47 56.27 65.02 3 0 10.13-999 ?-999 ?-999 ? C1 MPD D4391 mALA~D 9 20.50 58.84 66.78 21.49 58.94 66.65 18.66 60.34 67.41 17.51 60.30 67.91 19.76 59.43 67.90 20.71 60.19 68.84 2 0 7.96-999 ?-999 ?-999 ? C1 MPD D4391 mILE~D 10 19.01 61.16 66.42 19.96 61.06 66.12 16.94 61.35 65.16 15.82 61.70 65.36 18.09 62.10 65.83 18.81 63.04 64.85 3 0 -4.77-999 ?-999 ?-999 ? C1 MPD D4391s mGLN~D 11 17.24 60.28 64.41 18.22 60.13 64.28 15.31 58.75 64.86 14.12 58.64 64.62 16.21 59.42 63.83 16.81 58.37 62.90 2 0 7.10-999 ?-999 ?-999 ? C5 MPD D4391 mARG~D 12 15.86 58.32 66.00 16.85 58.47 66.06 14.13 58.73 67.69 12.98 58.44 67.96 15.07 57.69 67.05 15.97 57.03 68.13 2 0 -7.81-999 ?-999 ?-999 ? C1 MPD D4392s mSER~D 13 14.62 59.93 67.91 15.59 59.99 67.68 12.64 61.37 67.52 11.51 61.50 67.94 13.84 61.04 68.46 14.78 62.24 68.61 2 0 5.59-999 ?-999 ?-999 ? C1 MPD D4391 mMETD 14 12.91 61.41 66.24 13.89 61.28 66.03 10.86 60.48 65.17 9.66 60.71 64.98 11.88 61.62 65.22 12.52 61.81 63.87 2 0 -5.05-999 ?-999 ?-999 ? O2 MPD D4391s mALA~D 15 11.34 59.25 65.33 12.34 59.22 65.41 9.45 58.17 66.52 8.28 57.90 66.32 10.47 58.06 65.37 11.33 56.76 65.46 2 0 8.88-999 ?-999 ?-999 ? O2 MPD D4391 mGLU~D 16 9.89 58.67 67.67 10.87 58.89 67.66 7.87 59.86 68.45 6.70 59.68 68.83 8.98 58.87 68.83 9.73 59.38 70.05 2 0 8.14-999 ?-999 ?-999 ? O2 MPD D4392 mGLU~D 17 8.23 60.90 67.68 9.20 60.97 67.45 6.24 61.23 66.27 5.01 61.48 66.35 7.21 61.84 67.26 7.80 63.16 66.71 2 0 8.20-999 ?-999 ?-999 ? O2 MPD D4391 mALA~D 18 6.75 60.46 65.33 7.75 60.45 65.35 4.94 58.77 65.11 3.76 58.70 64.81 5.92 59.71 64.37 6.81 58.87 63.42 2 0 10.24-999 ?-999 ?-999 ? O2 MPD D4391 mLEU~D 19 5.48 58.03 66.08 6.47 58.15 66.18 3.59 57.89 67.68 2.44 57.45 67.78 4.66 57.14 66.90 5.54 56.35 67.86 3 0 10.76-999 ?-999 ?-999 ? O2 MPD D4392 mGLY~D 20 3.97 59.03 68.22 4.95 59.21 68.11 1.83 60.31 68.04 0.66 60.30 68.50 3.02 59.91 68.93-999.99-999.99-999.99 1 0 12.42-999 ?-999 ?-999 ? O2 MPD D4392 mLYS~D 21 2.12 60.64 66.79 3.09 60.57 66.57 0.17 59.89 65.50 -1.02 60.05 65.40 1.08 61.07 65.84 1.71 61.63 64.55 2 0 13.69-999 ?-999 ?-999 ? O2 MPD D4391 mLEU~D 22 0.74 58.70 65.28 1.74 58.71 65.28 -0.96 57.17 66.25 -2.12 56.81 66.11 -0.08 57.51 65.06 0.82 56.31 64.73 3 0 15.08-999 ?-999 ?-999 ? CH3 ACT G1102 mLYS~D 23 -0.41 57.27 67.44 0.55 57.56 67.45 -2.28 58.02 68.85 -3.37 57.69 69.34 -1.17 56.97 68.63 -0.22 56.86 69.82 2 0 14.60-999 ?-999 ?-999 ? CH3 ACT G1102 mALA~D 24 -2.03 59.26 68.42 -1.11 59.38 68.04 -4.24 59.97 67.65 -5.39 60.22 68.06 -3.02 60.35 68.50 -2.44 61.72 67.94 2 0 11.31-999 ?-999 ?-999 ? CH3 ACT G1102 mILE~D 25 -3.98 59.45 66.46 -3.01 59.37 66.23 -5.95 58.07 66.24 -7.14 58.21 66.20 -5.04 59.03 65.56 -4.49 58.35 64.26 3 0 10.10-999 ?-999 ?-999 ? CH3 ACT G1102 mARG~D 26 -5.35 57.07 66.88 -4.35 57.10 66.82 -7.05 56.57 68.64 -8.14 56.01 68.83 -6.07 56.04 67.60 -5.06 55.14 68.29 2 0 11.59-999 ?-999 ?-999 ? CH3 ACT G1102 mGLN~D 27 -6.68 57.63 69.33 -5.76 57.97 69.11 -8.87 58.79 69.79 -9.78 59.01 70.57 -7.55 58.23 70.34 -6.79 59.32 71.15 2 0 9.76-999 ?-999 ?-999 ? CH3 ACT G1102 mLEU.D 28 -8.99 59.05 68.48 -8.18 58.82 67.93 -11.24 58.56 67.49 -12.37 58.91 67.15 -10.20 59.62 67.91 -9.89 60.53 66.71 3 0 6.49-999 ?-999 ?-999 ? CH3 ACT G1102 mCYH.D 29 -10.87 57.28 67.52 -9.92 57.14 67.79 -12.97 56.24 68.19 -12.74 56.43 69.37 -11.83 56.20 67.19 -11.18 54.85 67.30 2 0 8.25-999 ?-999 ?-999 ? O ACT G1102 mGLY.D 30 -14.19 56.07 67.71 -14.22 55.99 66.72 -15.59 57.26 69.41 -16.12 57.16 70.53 -15.35 56.01 68.60-999.99-999.99-999.99 1 0 8.46-999 ?-999 ?-999 ? O ACT G1102 mALA.D 31 -15.23 58.43 68.88 -14.82 58.35 67.97 -16.91 60.08 69.64 -17.38 60.83 70.50 -15.42 59.71 69.61 -14.60 60.84 68.96 2 0 5.99-999 ?-999 ?-999 ? O ACT G1102 mGLU.D 32 -17.63 59.55 68.66 -17.08 59.03 68.00 -19.82 58.88 69.64 -19.38 57.79 70.04 -19.08 59.69 68.56 -19.56 59.31 67.15 2 0 6.92-999 ?-999 ?-999 ? O ACT G1102 mASP.D 33 -20.94 59.40 70.08 -21.22 60.24 69.60 -22.47 57.53 70.74 -23.00 56.81 71.59 -21.71 58.79 71.17 -22.65 59.84 71.81 2 0 10.52-999 ?-999 ?-999 ? O ACT G1102 mSER.D 34 -22.49 57.26 69.43 -22.12 58.00 68.87 -21.90 54.90 68.76 -22.02 53.96 67.96 -23.00 55.98 68.89 -23.62 56.23 67.51 2 0 12.04-999 ?-999 ?-999 ? O ACT G1102 mSER.D 35 -20.83 55.03 69.54 -20.87 55.81 70.18 -20.05 52.79 70.15 -20.80 52.76 71.14 -19.71 54.11 69.46 -18.48 54.70 70.13 2 0 11.71-999 ?-999 ?-999 ? O ACT G1102 mASP~D 36 -19.48 51.70 69.64 -18.86 51.86 68.88 -18.54 49.44 70.11 -17.39 49.90 70.04 -19.77 50.39 70.20 -21.02 49.85 69.50 2 0 15.17-999 ?-999 ?-999 ? O ACT G1102 mSER~D 37 -18.78 48.14 70.13 -19.76 47.92 70.22 -16.93 47.28 68.73 -15.74 46.92 68.65 -17.71 47.14 70.04 -18.30 45.73 70.17 2 0 17.57-999 ?-999 ?-999 ? O ACT G1102 mSER~D 38 -17.59 47.79 67.70 -18.54 48.01 67.89 -15.83 49.08 66.54 -14.75 48.94 66.02 -16.92 48.00 66.40 -17.91 48.35 65.29 2 0 15.97-999 ?-999 ?-999 ? O ACT G1102 mASP~D 39 -16.11 50.12 67.31 -17.03 50.11 67.72 -13.98 50.73 68.40 -12.84 51.11 68.17 -15.15 51.18 67.54 -15.85 52.38 68.14 2 0 12.79-999 ?-999 ?-999 ? O ACT G1102 mMETD 40 -14.25 49.88 69.38 -15.22 49.69 69.51 -12.29 48.37 69.37 -11.07 48.27 69.62 -13.18 49.31 70.18 -13.78 48.55 71.38 2 0 15.32-999 ?-999 ?-999 ? O ACT G1102 mGLN~D 41 -12.89 47.65 68.45 -13.88 47.73 68.43 -11.16 47.66 66.68 -10.07 47.20 66.43 -12.13 46.82 67.54 -13.05 46.06 66.61 2 0 17.25-999 ?-999 ?-999 ? O ACT G1102 mGLU~D 42 -11.62 48.81 66.19 -12.60 48.94 66.37 -9.59 50.23 66.27 -8.47 50.22 65.79 -10.78 49.79 65.46 -11.58 51.01 65.13 2 0 14.46-999 ?-999 ?-999 ? O ACT G1102 mVAL~D 43 -9.85 50.62 67.53 -10.82 50.66 67.76 -7.77 49.82 68.56 -6.57 50.07 68.43 -8.80 50.95 68.46 -9.35 51.33 69.86 3 0 14.39-999 ?-999 ?-999 ? O ACT G1102 mGLU~D 44 -8.24 48.58 68.74 -9.23 48.52 68.79 -6.51 47.20 67.56 -5.33 46.87 67.61 -7.31 47.42 68.85 -8.05 46.14 69.21 2 0 18.21-999 ?-999 ?-999 ? O ACT G1102 mILE~D 45 -7.16 47.35 66.43 -8.13 47.54 66.56 -5.36 48.28 65.02 -4.26 47.98 64.58 -6.50 47.23 65.12 -7.52 47.39 63.99 3 0 18.38-999 ?-999 ?-999 ? O ACT G1102 mTRP~D 46 -5.64 49.52 65.41 -6.61 49.65 65.65 -3.48 50.22 66.44 -2.31 50.28 66.11 -4.59 50.57 65.47 -5.19 51.92 65.82 3 0 16.52-999 ?-999 ?-999 ? O ACT G1102 mTHR~D 47 -3.85 49.78 67.64 -4.84 49.72 67.76 -1.93 48.33 68.22 -0.72 48.46 68.44 -2.90 49.40 68.68 -3.64 48.92 69.96 2 0 16.18-999 ?-999 ?-999 ? O2 MPD D4392 mASN~D 48 -2.48 47.30 67.57 -3.47 47.38 67.49 -0.73 46.61 65.94 0.44 46.22 65.94 -1.70 46.18 67.04 -2.64 45.10 66.46 2 0 16.63-999 ?-999 ?-999 ? O2 MPD D4392 mARG~D 49 -1.22 47.39 64.99 -2.19 47.60 65.10 0.73 48.81 64.43 1.89 48.73 64.01 -0.36 47.87 63.89 -1.20 48.53 62.80 2 0 16.42-999 ?-999 ?-999 ? O2 MPD D4392 mILE~D 50 0.38 49.68 65.38 -0.59 49.66 65.62 2.42 49.76 66.82 3.62 50.03 66.77 1.38 50.56 65.99 0.73 51.63 66.84 3 0 13.22-999 ?-999 ?-999 ? O2 MPD D4392 mLYS~D 51 1.95 48.76 67.57 0.96 48.68 67.59 3.84 47.15 67.35 5.02 47.01 67.66 2.87 47.89 68.29 2.12 46.87 69.19 2 0 11.67-999 ?-999 ?-999 ? O2 MPD D4392 mGLU~D 52 3.35 46.67 66.20 2.37 46.81 66.09 5.36 46.95 64.75 6.55 46.60 64.69 4.22 46.00 65.22 3.40 45.54 64.04 2 0 13.18-999 ?-999 ?-999 ? O2 MPD D4392 mLEU~D 53 4.96 48.16 64.45 3.98 48.31 64.55 6.88 49.54 65.11 8.08 49.61 64.89 5.91 49.18 64.01 5.15 50.44 63.56 3 0 11.69-999 ?-999 ?-999 ? O2 MPD D4392 mGLU~D 54 6.36 49.76 66.31 5.36 49.65 66.37 8.17 49.02 67.81 9.35 49.27 68.06 7.19 50.13 67.44 6.34 50.59 68.64 2 0 8.08-999 ?-999 ?-999 ? O2 MPD D4392 mASP~D 55 7.72 47.77 67.75 6.76 47.68 67.49 9.71 46.54 66.99 10.86 46.29 67.35 8.62 46.64 68.04 7.86 45.32 68.16 2 0 8.78-999 ?-999 ?-999 ? O2 MPD D4392 mTRP~D 56 9.35 46.70 65.72 8.36 46.78 65.58 11.36 47.89 64.88 12.55 47.67 64.82 10.34 46.76 64.64 9.66 46.93 63.26 3 0 10.37-999 ?-999 ?-999 ? C3 MPD D4392 mLEU~D 57 10.87 49.10 65.17 9.88 49.14 65.26 12.79 49.98 66.34 13.97 50.22 66.09 11.74 50.25 65.31 10.95 51.49 65.75 3 0 8.23-999 ?-999 ?-999 ? O2 MPD D4392 mTRP~D 58 12.36 49.51 67.51 11.39 49.26 67.55 13.98 48.03 68.71 14.95 47.90 69.45 13.29 49.39 68.63 12.63 49.69 69.97 3 0 -4.98-999 ?-999 ?-999 ? C3 MPD D4392s mGLY~D 59 13.48 47.04 67.99 12.68 47.31 67.44 14.87 45.29 66.80 15.88 44.60 66.94 14.05 45.68 68.01-999.99-999.99-999.99 1 0 7.59-999 ?-999 ?-999 ? C3 MPD D4392 mGLU~D 60 14.44 45.69 65.61 13.68 46.35 65.64 15.50 46.24 63.35 16.19 45.89 62.38 15.03 45.20 64.38 14.03 44.36 63.67 2 0 10.70-999 ?-999 ?-999 ? C3 MPD D4392 mSER.D 61 15.09 47.48 63.50 14.61 47.65 64.36 16.79 48.97 62.41 17.58 48.66 63.32 15.34 48.50 62.44 14.45 49.70 62.69 2 0 11.04-999 ?-999 ?-999 ? O4 MPD D4392 mPRO.D 62 17.15 49.74 61.36 16.48 49.88 60.63 18.77 51.24 62.53 19.96 51.54 62.78 18.47 50.32 61.34 18.49 51.08 60.01 3 0 11.87-999 ?-999 ?-999 ? O4 MPD D4392 mILE.D 63 17.73 51.67 63.26 16.84 51.36 62.94 17.75 51.84 65.81 17.85 52.50 66.84 17.95 52.52 64.44 17.11 53.82 64.38 3 0 8.73-999 ?-999 ?-999 ? O4 MPD D4392 mALA.D 64 17.57 50.52 65.79 17.56 50.12 64.87 18.74 49.62 67.71 19.82 49.67 67.08 17.41 49.73 66.97 16.88 48.37 66.62 2 0 6.33-999 ?-999 ?-999 ? O4 MPD D4392 mTHR~F 3 55.42 95.05 39.78 55.96 94.54 40.45 53.54 94.92 38.18 52.46 95.42 37.81 54.63 95.81 38.78 55.53 96.40 37.67 2 0 31.16-999 ?-999 ?-999 ? C1 MPD F4393 mLYS~F 4 53.84 93.61 38.07 54.81 93.38 38.18 51.71 92.71 38.87 50.54 92.64 38.54 52.80 92.64 37.81 53.33 91.20 37.73 2 0 28.88-999 ?-999 ?-999 ? C1 MPD F4393 mLYS~F 5 52.09 92.87 40.14 53.08 92.96 40.29 50.16 94.12 40.97 48.94 94.00 41.12 51.09 92.91 41.20 51.70 92.97 42.61 2 0 26.83-999 ?-999 ?-999 ? C1 MPD F4393 mGLU~F 6 50.75 95.26 40.63 51.74 95.22 40.58 49.03 96.26 39.19 47.87 96.62 39.25 49.96 96.48 40.36 50.85 97.67 40.08 2 0 -26.72-999 ?-999 ?-999 ? C1 MPD F4393s mARG~F 7 49.55 95.72 38.09 50.52 95.52 38.14 47.53 94.56 37.27 46.41 94.84 36.83 48.72 95.46 36.92 49.55 94.91 35.79 2 0 -25.82-999 ?-999 ?-999 ? C1 MPD F4393s mILE~F 8 47.77 93.51 38.06 48.73 93.41 38.34 45.68 93.32 39.36 44.50 93.12 39.19 46.71 92.59 38.50 47.25 91.36 39.23 3 0 22.86-999 ?-999 ?-999 ? C1 MPD F4393 mALA~F 9 46.13 94.21 40.25 47.13 94.29 40.28 44.25 95.83 40.23 43.09 95.91 40.53 45.19 94.99 41.08 45.93 95.89 42.01 2 0 21.69-999 ?-999 ?-999 ? C1 MPD F4393 mILE~F 10 44.79 96.46 39.19 45.78 96.32 39.11 43.00 96.37 37.50 41.84 96.76 37.31 43.99 97.26 38.25 44.90 97.98 37.26 3 0 -21.89-999 ?-999 ?-999 ? C1 MPD F4393s mGLN~F 11 43.44 95.19 37.05 44.43 95.05 37.15 41.38 93.76 37.40 40.21 93.64 36.96 42.53 94.21 36.47 43.31 93.00 35.96 2 0 19.94-999 ?-999 ?-999 ? C1 MPD F4393 mARG~F 12 41.69 93.54 38.68 42.66 93.64 38.90 39.67 94.34 39.90 38.45 94.12 40.03 40.66 93.18 39.66 41.31 92.77 40.99 2 0 17.06-999 ?-999 ?-999 ? C1 MPD F4393 mSER~F 13 40.19 95.55 39.95 41.19 95.56 39.91 38.35 96.80 38.88 37.13 96.98 39.06 39.32 96.74 40.06 40.11 98.06 40.20 2 0 17.27-999 ?-999 ?-999 ? C1 MPD F4393 mMETF 14 38.85 96.65 37.66 39.85 96.58 37.64 37.02 95.44 36.47 35.88 95.56 35.99 38.01 96.61 36.46 38.89 96.53 35.20 2 0 17.14-999 ?-999 ?-999 ? C1 MPD F4393 mALA~F 15 37.44 94.27 36.97 38.39 94.28 37.28 35.29 93.42 37.87 34.18 92.93 37.60 36.54 93.10 37.03 37.26 91.87 37.60 2 0 14.18-999 ?-999 ?-999 ? C1 MPD F4393 mGLU~F 16 35.49 94.17 38.93 36.45 94.42 39.07 33.36 95.39 38.98 32.15 95.25 39.20 34.35 94.57 39.81 34.81 95.39 41.04 2 0 12.10-999 ?-999 ?-999 ? C1 MPD F4393 mGLU~F 17 33.86 96.29 38.11 34.86 96.36 38.12 32.27 96.20 36.20 31.10 96.43 35.93 32.99 97.08 37.23 33.74 98.25 36.57 2 0 13.23-999 ?-999 ?-999 ? CM MPD F4393 mALA~F 18 32.97 95.21 35.62 33.94 95.19 35.87 31.23 93.48 35.37 30.14 93.34 34.78 32.36 94.27 34.69 33.39 93.32 34.08 2 0 12.37-999 ?-999 ?-999 ? CM MPD F4393 mLEU~F 19 31.48 92.99 36.58 32.42 93.16 36.88 29.28 93.22 37.69 28.13 92.81 37.66 30.46 92.27 37.37 31.08 91.74 38.68 3 0 8.76-999 ?-999 ?-999 ? CM MPD F4393 mGLY~F 20 29.57 94.47 38.02 30.55 94.68 38.07 27.57 95.61 37.09 26.36 95.82 37.26 28.49 95.42 38.28-999.99-999.99-999.99 1 0 8.78-999 ?-999 ?-999 ? CM MPD F4393 mLYS~F 21 28.14 95.61 35.87 29.13 95.48 35.89 26.50 94.57 34.34 25.36 94.66 33.92 27.37 95.80 34.63 28.33 96.08 33.42 2 0 10.39-999 ?-999 ?-999 ? CM MPD F4393 mLEU~F 22 27.03 93.41 34.63 27.98 93.45 34.93 25.10 92.15 35.52 23.96 91.81 35.23 26.24 92.19 34.48 27.13 90.98 34.57 3 0 8.12-999 ?-999 ?-999 ? CM MPD F4393 mLYS~F 23 25.44 92.51 36.73 26.42 92.68 36.85 23.35 93.66 37.41 22.15 93.45 37.67 24.41 92.62 37.76 25.07 92.89 39.13 2 0 5.23-999 ?-999 ?-999 ? CM MPD F4393 mALA~F 24 23.80 94.79 36.84 24.79 94.86 36.81 21.86 95.24 35.30 20.67 95.50 35.36 22.88 95.82 36.33 23.70 96.97 35.69 2 0 8.52-999 ?-999 ?-999 ? CM MPD F4393 mILE~F 25 22.32 94.37 34.44 23.30 94.19 34.54 20.40 92.87 34.14 19.23 92.96 33.78 21.49 93.74 33.46 22.32 92.83 32.51 3 0 9.40-999 ?-999 ?-999 ? C1 MPD F4392 mARG~F 26 20.82 92.07 35.11 21.80 92.15 35.27 18.76 91.94 36.51 17.60 91.46 36.58 19.93 91.18 35.86 20.78 90.42 36.89 2 0 -6.87-999 ?-999 ?-999 ? CM MPD F4393s mGLN~F 27 19.04 93.14 37.01 20.00 93.40 36.90 16.86 94.42 36.73 15.80 94.78 37.24 18.03 93.97 37.65 18.66 95.19 38.34 2 0 8.22-999 ?-999 ?-999 ? CM MPD F4393 mLEU.F 28 17.03 94.35 35.41 17.93 94.01 35.13 15.00 93.60 34.11 13.97 93.82 33.42 15.98 94.74 34.47 16.59 95.30 33.19 3 0 5.41-999 ?-999 ?-999 ? O2 MPD F4392 mCYH.F 29 15.28 92.42 34.62 16.10 92.40 35.20 13.08 91.49 34.93 13.00 91.89 36.08 14.43 91.27 34.33 15.02 90.02 34.94 2 0 7.56-999 ?-999 ?-999 ? O2 MPD F4392 mGLY.F 30 12.05 91.24 34.12 12.34 90.95 33.21 10.19 92.79 34.70 9.09 92.99 35.22 10.65 91.37 34.49-999.99-999.99-999.99 1 0 7.55-999 ?-999 ?-999 ? O2 MPD F4392 mALA.F 31 10.98 93.80 34.30 11.77 93.53 33.74 9.35 95.62 34.05 8.55 96.36 34.66 10.67 95.20 34.68 11.77 96.17 34.25 2 0 -4.45-999 ?-999 ?-999 ? O2 MPD F4392s mGLU.F 32 9.16 95.15 32.82 9.92 94.57 32.51 6.72 94.72 32.40 5.68 94.90 31.74 8.01 95.42 31.99 8.31 95.04 30.53 2 0 5.14-999 ?-999 ?-999 ? CM MPD F4392 mASP.F 33 6.79 93.88 33.43 7.71 93.76 33.82 4.86 94.09 34.89 5.44 94.45 35.91 5.59 93.20 33.92 5.97 91.89 34.61 2 0 8.86-999 ?-999 ?-999 ? O2 MPD F4392 mASP~F 39 8.60 86.11 35.07 8.06 86.95 35.15 10.61 84.91 35.88 11.64 85.54 35.60 9.39 84.88 34.94 9.79 84.66 33.49 2 0 14.06-999 ?-999 ?-999 ? O2 MPD F4392 mMETF 40 10.49 84.19 37.00 9.65 83.66 37.10 12.72 83.30 37.57 13.83 83.47 38.05 11.56 84.23 37.99 11.01 83.89 39.39 2 0 12.26-999 ?-999 ?-999 ? O4 MPD F4393 mGLN~F 41 12.48 82.33 36.68 11.52 82.24 36.41 14.62 82.31 35.39 15.79 82.00 35.44 13.56 81.49 36.16 13.00 80.36 35.28 2 0 12.64-999 ?-999 ?-999 ? O4 MPD F4393 mGLU~F 42 14.15 83.34 34.68 13.16 83.43 34.73 16.00 84.90 34.84 17.19 84.92 34.58 15.02 84.24 33.91 14.16 85.33 33.24 2 0 12.17-999 ?-999 ?-999 ? CM MPD F4393 mVAL~F 43 15.49 85.43 35.95 14.50 85.35 36.03 17.36 85.07 37.52 18.56 85.36 37.67 16.37 86.07 36.94 15.58 86.79 38.07 3 0 8.71-999 ?-999 ?-999 ? C3 MPD F4393 mGLU~F 44 16.89 83.85 37.84 15.93 83.69 37.64 18.91 82.39 37.50 20.00 82.10 37.95 17.77 82.85 38.45 16.95 81.62 38.88 2 0 8.07-999 ?-999 ?-999 ? O4 MPD F4393 mILE~F 45 18.60 82.31 36.23 17.62 82.41 36.06 20.74 83.12 35.27 21.93 82.78 35.30 19.63 82.07 35.17 18.98 82.08 33.77 3 0 10.01-999 ?-999 ?-999 ? CM MPD F4393 mTRP~F 46 20.37 84.40 35.31 19.38 84.54 35.21 22.16 85.35 36.79 23.39 85.39 36.80 21.38 85.47 35.50 20.74 86.87 35.40 3 0 7.13-999 ?-999 ?-999 ? CM MPD F4393 mTHR~F 47 21.45 85.20 37.92 20.45 85.28 37.84 23.18 83.85 38.99 24.33 84.01 39.43 22.13 84.93 39.15 21.13 84.51 40.25 2 0 4.78-999 ?-999 ?-999 ? CM MPD F4393 mASN~F 48 22.80 82.74 38.38 21.88 82.77 38.00 24.90 81.90 37.42 26.03 81.62 37.80 23.69 81.58 38.30 22.97 80.39 37.70 2 0 7.94-999 ?-999 ?-999 ? C3 MPD F4393 mARG~F 49 24.66 82.51 36.27 23.71 82.75 36.10 26.72 83.86 35.92 27.95 83.79 35.75 25.79 82.78 35.37 25.26 83.13 34.01 2 0 8.95-999 ?-999 ?-999 ? CM MPD F4393 mILE~F 50 26.16 84.88 36.58 25.16 84.89 36.58 27.82 85.25 38.39 29.01 85.49 38.54 27.01 85.87 37.26 26.19 87.04 37.78 3 0 6.30-999 ?-999 ?-999 ? CM MPD F4393 mLYS~F 51 27.19 84.40 39.17 26.22 84.27 38.97 29.09 82.89 39.67 30.16 82.90 40.25 27.94 83.72 40.23 27.01 82.85 41.10 2 0 5.91-999 ?-999 ?-999 ? C1 MPD F4393 mGLU~F 52 28.83 82.15 38.59 27.89 82.23 38.28 31.06 82.15 37.58 32.20 81.81 37.91 29.83 81.31 37.93 29.21 80.68 36.67 2 0 9.72-999 ?-999 ?-999 ? C1 MPD F4393 mLEU~F 53 30.81 83.27 36.91 29.85 83.43 36.70 32.62 84.75 37.75 33.87 84.84 37.78 31.90 84.17 36.54 31.39 85.26 35.61 3 0 10.31-999 ?-999 ?-999 ? C1 MPD F4393 mGLU~F 54 31.87 85.17 38.78 30.89 85.00 38.69 33.38 84.83 40.66 34.48 85.16 41.01 32.47 85.82 39.92 31.37 86.38 40.84 2 0 8.53-999 ?-999 ?-999 ? C1 MPD F4393 mASP~F 55 32.88 83.61 40.86 31.92 83.52 40.57 34.91 82.20 40.62 35.96 81.98 41.21 33.64 82.52 41.44 32.77 81.30 41.54 2 0 10.45-999 ?-999 ?-999 ? C1 MPD F4393 mTRP~F 56 34.81 82.24 39.30 33.90 82.43 38.95 37.00 83.17 38.69 38.17 82.94 38.98 36.00 82.03 38.45 35.59 81.91 36.97 3 0 13.43-999 ?-999 ?-999 ? C1 MPD F4393 mLEU~F 57 36.52 84.41 38.64 35.53 84.47 38.51 38.21 85.54 40.07 39.44 85.70 40.05 37.39 85.58 38.78 36.55 86.88 38.73 3 0 13.48-999 ?-999 ?-999 ? C1 MPD F4393 mTRP~F 58 37.52 85.33 41.20 36.55 85.11 41.08 38.74 84.11 42.98 39.53 84.11 43.93 38.17 85.43 42.49 37.23 85.99 43.58 3 0 13.60-999 ?-999 ?-999 ? C1 MPD F4393 mGLY~F 59 38.40 83.03 42.30 37.82 83.23 41.51 39.83 80.94 41.76 40.65 80.19 42.28 38.84 81.68 42.66-999.99-999.99-999.99 1 0 15.35-999 ?-999 ?-999 ? C1 MPD F4393 mGLU~F 60 39.73 81.10 40.44 39.06 81.78 40.16 41.31 81.12 38.49 42.24 80.62 37.85 40.57 80.29 39.51 39.79 79.25 38.69 2 0 17.85-999 ?-999 ?-999 ? C1 MPD F4393 mSER.F 61 40.86 82.36 38.26 40.18 82.68 38.91 42.78 83.61 37.37 43.29 83.56 38.50 41.35 83.15 37.11 40.45 84.38 36.88 2 0 18.20-999 ?-999 ?-999 ? C1 MPD F4393 mPRO.F 62 43.44 84.16 36.33 42.96 84.12 35.45 44.86 85.93 37.53 45.98 86.30 37.99 44.74 84.77 36.51 45.08 85.26 35.09 3 0 21.21-999 ?-999 ?-999 ? C1 MPD F4393 mILE.F 63 43.72 86.50 37.91 42.89 86.12 37.51 43.24 87.23 40.24 43.06 88.10 41.09 43.75 87.61 38.86 42.97 88.87 38.34 3 0 19.40-999 ?-999 ?-999 ? C1 MPD F4393 mALA.F 64 43.01 85.93 40.45 43.17 85.35 39.65 43.70 85.52 42.78 43.45 85.75 43.97 42.56 85.43 41.74 41.97 84.00 41.60 2 0 17.97-999 ?-999 ?-999 ? C1 MPD F4393 mTHR~G 3 -19.66 63.52 62.52 -19.50 64.36 63.04 -18.65 61.40 61.68 -17.53 61.92 61.73 -19.92 62.26 61.75 -20.42 62.55 60.30 2 0 6.59-999 ?-999 ?-999 ? O ACT G1102 mLYS~G 4 -18.85 60.09 61.55 -19.80 59.81 61.49 -16.90 59.47 60.28 -15.68 59.37 60.33 -17.75 59.16 61.50 -18.24 57.73 61.43 2 0 6.75-999 ?-999 ?-999 ? O ACT G1102 mLYS~G 5 -17.57 59.84 59.18 -18.56 59.86 59.29 -15.97 61.39 58.13 -14.86 61.43 57.62 -16.90 60.19 57.94 -17.95 60.51 56.88 2 0 8.49-999 ?-999 ?-999 ? O ACT G1102 mGLU~G 6 -16.42 62.40 58.87 -17.32 62.27 59.28 -14.40 63.27 59.99 -13.28 63.71 59.79 -15.58 63.58 59.01 -16.40 64.82 59.37 2 0 5.78-999 ?-999 ?-999 ? OXT ACT G1102 mARG~G 7 -14.69 62.47 61.01 -15.65 62.22 61.07 -12.62 61.15 61.17 -11.42 61.27 61.41 -13.65 62.02 61.94 -14.30 61.30 63.11 2 0 -3.86-999 ?-999 ?-999 ? O ACT G1102s mILE~G 8 -13.10 60.31 60.25 -14.10 60.29 60.20 -11.35 60.38 58.47 -10.15 60.08 58.31 -12.22 59.50 59.40 -12.98 58.36 58.63 3 0 7.61-999 ?-999 ?-999 ? O ACT G1102 mALA~G 9 -11.89 61.48 57.94 -12.85 61.64 58.19 -9.98 63.01 57.87 -8.81 63.13 57.41 -11.10 62.36 57.05 -11.98 63.44 56.34 2 0 8.57-999 ?-999 ?-999 ? OXT ACT G1102 mILE~G 10 -10.33 63.41 59.09 -11.29 63.27 59.32 -8.27 63.00 60.36 -7.11 63.37 60.41 -9.37 64.01 59.99 -10.06 64.57 61.27 3 0 -6.76-999 ?-999 ?-999 ? OXT ACT G1102s mGLN~G 11 -8.64 61.73 60.61 -9.62 61.56 60.60 -6.74 60.43 59.64 -5.52 60.26 59.78 -7.66 60.68 60.87 -8.34 59.37 61.28 2 0 8.73-999 ?-999 ?-999 ? O ACT G1102 mARG~G 12 -7.30 60.49 58.44 -8.30 60.62 58.47 -5.57 61.57 57.05 -4.43 61.36 56.65 -6.52 60.38 57.22 -7.41 60.25 55.99 2 0 11.77-999 ?-999 ?-999 ? OXT ACT G1102 mSER~G 13 -6.01 62.78 57.38 -6.96 62.80 57.68 -3.95 63.78 58.27 -2.79 64.03 57.90 -5.14 63.95 57.30 -5.90 65.30 57.54 2 0 11.67-999 ?-999 ?-999 ? OXT ACT G1102 mMETG 14 -4.23 63.34 59.50 -5.20 63.24 59.70 -2.23 61.95 60.01 -1.03 62.03 60.26 -3.20 63.04 60.48 -3.83 62.65 61.84 2 0 11.55-999 ?-999 ?-999 ? CH3 ACT G1102 mALA~G 15 -2.74 60.91 59.37 -3.73 60.93 59.24 -0.87 60.38 57.87 0.27 59.94 57.89 -1.90 59.84 58.89 -2.73 58.70 58.30 2 0 14.34-999 ?-999 ?-999 ? CH3 ACT G1102 mGLU~G 16 -1.28 61.32 57.03 -2.25 61.57 57.13 0.84 62.58 56.79 2.00 62.48 56.35 -0.35 61.92 56.05 -1.04 62.94 55.13 2 0 16.55-999 ?-999 ?-999 ? CH3 ACT G1102 mGLU~G 17 0.56 63.20 57.95 -0.40 63.13 58.21 2.53 62.90 59.42 3.72 63.10 59.48 1.58 63.90 58.75 0.92 64.86 59.76 2 0 13.83-999 ?-999 ?-999 ? O4 MPD D4391 mALA~G 18 1.98 61.77 59.87 0.98 61.72 59.77 3.71 60.11 59.40 4.89 59.87 59.63 2.77 60.70 60.47 1.85 59.59 61.02 2 0 13.11-999 ?-999 ?-999 ? O2 MPD D4391 mLEU~G 19 3.16 59.91 58.21 2.18 60.13 58.16 5.02 60.40 56.70 6.15 60.01 56.39 3.93 59.42 57.09 3.02 59.22 55.90 3 0 14.36-999 ?-999 ?-999 ? O2 MPD D4391 mGLY~G 20 4.67 61.68 56.68 3.70 61.84 56.83 6.88 62.66 57.46 8.05 62.86 57.10 5.71 62.74 56.46-999.99-999.99-999.99 1 0 11.84-999 ?-999 ?-999 ? O4 MPD D4391 mLYS~G 21 6.59 62.44 58.73 5.61 62.36 58.92 8.51 61.08 59.52 9.72 61.16 59.63 7.62 62.32 59.75 7.00 62.30 61.15 2 0 8.99-999 ?-999 ?-999 ? O2 MPD D4391 mLEU~G 22 7.89 59.95 59.17 6.89 60.00 59.17 9.56 58.97 57.56 10.73 58.59 57.56 8.65 58.75 58.81 7.71 57.56 58.63 3 0 11.03-999 ?-999 ?-999 ? O2 MPD D4391 mLYS~G 23 9.02 59.62 56.52 8.05 59.84 56.63 10.95 60.96 55.66 12.04 60.90 55.10 9.81 59.97 55.33 8.86 60.46 54.25 2 0 11.83-999 ?-999 ?-999 ? O4 MPD D4391 mALA~G 24 10.70 61.83 56.61 9.76 61.79 56.95 12.89 62.00 57.73 14.08 62.33 57.45 11.72 62.76 57.11 11.09 63.77 58.15 2 0 8.17-999 ?-999 ?-999 ? O4 MPD D4391 mILE~G 25 12.58 60.93 58.49 11.60 60.78 58.63 14.43 59.40 57.91 15.67 59.37 57.94 13.60 60.07 59.06 12.99 58.92 59.94 3 0 7.98-999 ?-999 ?-999 ? C5 MPD D4391 mARG~G 26 13.75 58.90 56.89 12.76 58.97 56.99 15.49 59.26 55.09 16.54 58.80 54.60 14.44 58.31 55.75 13.39 57.78 54.75 2 0 11.11-999 ?-999 ?-999 ? C5 MPD D4391 mGLN~G 27 15.20 60.56 55.08 14.35 60.81 55.54 17.39 61.71 55.18 18.36 62.29 54.64 16.09 61.51 54.42 15.38 62.85 54.21 2 0 10.00-999 ?-999 ?-999 ? C5 MPD D4391 mLEU.G 28 17.44 61.29 56.44 16.60 60.87 56.80 19.62 60.28 57.11 20.70 60.37 57.65 18.66 61.46 57.21 18.33 61.78 58.66 3 0 8.14-999 ?-999 ?-999 ? C5 MPD D4391 mCYH.G 29 19.25 59.22 56.40 18.33 59.29 56.01 21.41 58.50 55.49 21.32 59.17 54.47 20.15 58.07 56.23 19.50 56.96 55.42 2 0 11.59-999 ?-999 ?-999 ? C5 MPD D4391 mGLY.G 30 22.55 58.16 56.04 22.47 57.66 56.90 24.21 59.94 55.52 25.13 60.38 54.79 23.81 58.49 55.39-999.99-999.99-999.99 1 0 12.69-999 ?-999 ?-999 ? O4 MPD G4392 mALA.G 31 23.55 60.71 56.40 22.88 60.22 56.96 25.30 62.38 56.89 25.96 63.31 56.42 23.83 62.16 56.50 22.92 62.87 57.53 2 0 11.04-999 ?-999 ?-999 ? C5 MPD D4391 mGLU.G 32 25.79 61.48 57.74 25.15 60.75 57.97 28.23 61.14 57.30 27.93 60.67 56.19 27.14 61.57 58.30 27.22 60.76 59.61 2 0 13.00-999 ?-999 ?-999 ? C5 MPD D4391 mSER~G 37 25.79 52.10 50.33 25.78 53.10 50.24 25.04 50.20 51.71 24.03 49.51 51.62 25.80 50.63 50.47 27.24 50.09 50.53 2 0 5.29-999 ?-999 ?-999 ? C3 MPD G4392 mSER~G 38 25.57 50.57 52.87 26.52 50.88 52.82 23.80 51.65 54.03 22.64 51.50 54.39 24.78 50.49 54.11 25.68 50.64 55.33 2 0 7.15-999 ?-999 ?-999 ? C3 MPD G4392 mASP~G 39 24.25 52.78 53.50 25.22 52.81 53.28 22.21 53.42 52.35 21.03 53.65 52.65 23.33 53.88 53.27 24.07 55.13 52.77 2 0 7.92-999 ?-999 ?-999 ? C5 MPD G4392 mMETG 40 22.54 52.70 51.28 23.51 52.51 51.18 20.66 51.10 50.93 19.46 51.07 50.71 21.50 52.25 50.36 22.06 51.95 48.98 2 0 -4.48-999 ?-999 ?-999 ? C5 MPD G4392s mGLN~G 41 21.26 50.21 51.70 22.26 50.29 51.72 19.48 49.89 53.41 18.31 49.53 53.45 20.48 49.21 52.45 21.38 48.25 53.25 2 0 4.01-999 ?-999 ?-999 ? C5 MPD G4392 mGLU~G 42 19.96 50.85 54.20 20.94 51.02 54.07 17.97 52.24 54.43 16.82 52.13 54.84 19.10 51.58 55.16 19.85 52.68 55.88 2 0 7.41-999 ?-999 ?-999 ? C5 MPD G4392 mVAL~G 43 18.30 52.93 53.33 19.27 52.91 53.08 16.23 52.71 52.06 15.02 53.00 52.20 17.30 53.65 52.58 17.89 54.52 51.46 3 0 7.19-999 ?-999 ?-999 ? C5 MPD G4392 mGLU~G 44 16.64 51.55 51.53 17.63 51.40 51.49 14.74 50.08 52.14 13.54 49.88 51.89 15.70 50.61 51.05 16.42 49.44 50.36 2 0 5.54-999 ?-999 ?-999 ? C5 MPD G4392 mILE~G 45 15.29 49.80 53.29 16.28 49.98 53.31 13.46 50.31 54.84 12.27 49.98 54.96 14.52 49.28 54.42 15.44 48.95 55.63 3 0 8.16-999 ?-999 ?-999 ? C5 MPD G4392 mTRP~G 46 13.87 51.57 55.01 14.85 51.70 54.90 11.79 52.81 54.24 10.60 52.91 54.51 12.85 52.64 55.34 13.56 53.96 55.64 3 0 10.81-999 ?-999 ?-999 ? C5 MPD G4392 mTHR~G 47 12.22 52.85 52.99 13.22 52.83 52.89 10.21 51.86 51.99 8.99 52.15 51.90 11.29 52.93 51.87 12.03 52.78 50.49 2 0 10.46-999 ?-999 ?-999 ? C5 MPD G4392 mASN~G 48 10.66 50.64 52.20 11.65 50.57 52.31 8.81 49.53 53.46 7.60 49.30 53.32 9.74 49.50 52.25 10.52 48.16 52.23 2 0 11.07-999 ?-999 ?-999 ? C5 MPD G4392 mARG~G 49 9.35 49.80 54.64 10.35 49.89 54.62 7.44 51.03 55.68 6.26 50.86 56.07 8.50 49.94 55.85 9.33 50.22 57.09 2 0 13.80-999 ?-999 ?-999 ? C5 MPD G4392 mILE~G 50 7.86 52.18 55.16 8.84 52.21 54.97 5.87 52.90 53.84 4.71 53.14 54.05 6.93 53.28 54.89 7.71 54.58 54.48 3 0 15.42-999 ?-999 ?-999 ? C5 MPD G4392 mLYS~G 51 6.25 52.29 52.72 7.24 52.13 52.64 4.30 50.85 52.22 3.14 50.88 51.85 5.28 51.88 51.70 6.00 51.32 50.46 2 0 15.56-999 ?-999 ?-999 ? C5 MPD G4392 mGLU~G 52 4.80 49.91 53.02 5.80 49.94 53.09 2.94 49.62 54.63 1.78 49.27 54.60 3.97 48.92 53.72 4.82 48.00 54.56 2 0 16.96-999 ?-999 ?-999 ? C5 MPD G4392 mLEU~G 53 3.37 50.60 55.43 4.36 50.77 55.40 1.40 52.10 55.41 0.23 52.10 55.72 2.42 51.35 56.26 3.13 52.31 57.20 3 0 19.53-999 ?-999 ?-999 ? C5 MPD G4392 mGLU~G 54 1.86 52.74 54.33 2.84 52.68 54.19 -0.09 52.54 52.84 -1.28 52.84 52.86 0.95 53.47 53.43 1.70 54.14 52.26 2 0 20.41-999 ?-999 ?-999 ? C5 MPD G4392 mASP~G 55 0.37 51.40 52.31 1.37 51.31 52.32 -1.59 49.90 52.84 -2.77 49.69 52.55 -0.55 50.39 51.76 0.25 49.18 51.24 2 0 21.00-999 ?-999 ?-999 ? C5 MPD G4392 mTRP~G 56 -1.15 49.72 54.08 -0.16 49.86 54.19 -3.05 50.49 55.45 -4.27 50.25 55.51 -2.05 49.35 55.17 -1.25 49.05 56.45 3 0 21.58-999 ?-999 ?-999 ? O ACT G1102 mLEU~G 57 -2.53 51.69 55.64 -1.54 51.72 55.54 -4.51 53.01 54.92 -5.69 53.08 55.27 -3.40 52.87 55.95 -2.61 54.20 56.03 3 0 18.15-999 ?-999 ?-999 ? O ACT G1102 mTRP~G 58 -4.15 52.99 53.65 -3.20 52.72 53.49 -5.85 52.13 52.02 -6.82 52.33 51.27 -5.09 53.33 52.60 -4.40 54.06 51.46 3 0 18.94-999 ?-999 ?-999 ? O ACT G1102 mGLY~G 59 -5.43 50.94 52.40 -4.71 50.98 53.09 -6.64 48.80 52.89 -7.59 48.14 52.54 -5.96 49.69 51.87-999.99-999.99-999.99 1 0 21.24-999 ?-999 ?-999 ? O ACT G1102 mGLU~G 60 -6.14 48.74 54.12 -5.48 49.47 54.30 -7.10 48.24 56.41 -7.98 47.62 57.04 -6.55 47.70 55.10 -5.34 46.79 55.38 2 0 20.62-999 ?-999 ?-999 ? O ACT G1102 mSER.G 61 -6.57 49.40 56.83 -5.95 49.82 56.17 -8.27 50.46 58.24 -9.01 50.54 57.24 -6.83 49.99 58.12 -5.94 51.24 58.32 2 0 17.32-999 ?-999 ?-999 ? O ACT G1102 mPRO.G 62 -8.66 50.82 59.47 -8.01 50.71 60.21 -10.30 52.66 58.88 -11.46 53.02 58.73 -9.99 51.35 59.63 -10.11 51.49 61.14 3 0 14.36-999 ?-999 ?-999 ? O ACT G1102 mILE.G 63 -9.28 53.37 58.38 -8.38 52.98 58.57 -9.35 54.45 56.10 -9.48 55.45 55.37 -9.51 54.59 57.63 -8.65 55.80 58.18 3 0 12.95-999 ?-999 ?-999 ? O ACT G1102 mALA.G 64 -9.23 53.22 55.63 -9.23 52.51 56.34 -10.41 53.24 53.51 -10.45 53.65 52.33 -9.09 52.91 54.21 -8.67 51.44 53.99 2 0 16.42-999 ?-999 ?-999 ? O ACT G1102 mMETH 1 6.59 36.86 29.41 6.01 37.59 29.76 7.82 34.70 29.95 8.05 33.52 29.61 7.47 35.76 28.89 8.76 36.34 28.32 2 0 -13.05-999 ?-999 ?-999 ? O2 MPD H4392s mMETH 2 7.90 35.14 31.21 7.73 36.12 31.31 7.04 34.21 33.32 6.47 35.24 33.69 8.20 34.26 32.34 9.45 34.76 33.08 2 0 -11.64-999 ?-999 ?-999 ? O2 MPD H4392s mTHR~H 3 6.71 33.01 33.77 7.00 32.24 33.20 6.92 33.23 36.17 8.15 33.38 35.97 5.97 32.88 35.01 5.43 31.46 35.19 2 0 14.03-999 ?-999 ?-999 ? O2 MPD H4392 mLYS~H 4 6.37 33.35 37.36 5.37 33.37 37.35 8.03 32.15 38.73 9.17 32.24 39.19 7.18 33.43 38.57 6.32 33.58 39.81 2 0 14.19-999 ?-999 ?-999 ? O2 MPD H4392 mLYS~H 5 7.46 30.99 38.41 6.51 31.06 38.08 9.44 29.77 37.64 10.53 29.36 38.04 8.19 29.73 38.53 7.33 28.52 38.15 2 0 13.43-999 ?-999 ?-999 ? O2 MPD H4392 mGLU~H 6 9.26 30.24 36.44 8.32 30.55 36.26 11.41 31.30 35.91 12.60 31.04 35.80 10.34 30.30 35.47 9.79 30.70 34.11 2 0 10.10-999 ?-999 ?-999 ? O2 MPD H4392 mARG~H 7 10.97 32.41 36.43 9.97 32.49 36.48 12.75 32.94 38.06 13.97 33.23 38.12 11.90 33.42 36.89 11.14 34.69 37.23 2 0 9.30-999 ?-999 ?-999 ? O2 MPD H4392 mILE~H 8 12.10 32.25 39.01 11.11 32.18 38.87 13.76 30.58 39.66 14.86 30.52 40.15 12.77 31.65 40.13 11.77 31.09 41.19 3 0 10.74-999 ?-999 ?-999 ? O2 MPD H4392 mALA~H 9 13.37 29.79 38.66 12.44 29.99 38.35 15.52 29.36 37.50 16.63 28.89 37.74 14.25 28.74 38.09 13.51 27.99 37.03 2 0 8.86-999 ?-999 ?-999 ? O2 MPD H4392 mILE~H 10 15.33 30.43 36.74 14.37 30.62 36.53 17.29 31.86 37.37 18.51 31.83 37.27 16.40 31.27 36.25 15.88 32.39 35.32 3 0 5.49-999 ?-999 ?-999 ? O2 MPD H4392 mGLN~H 11 16.70 32.35 38.44 15.70 32.37 38.39 18.32 31.66 40.24 19.46 31.83 40.64 17.49 32.83 39.58 16.56 33.50 40.60 2 0 7.10-999 ?-999 ?-999 ? O4 MPD H4392 mARG~H 12 17.70 30.49 40.35 16.75 30.50 40.03 19.56 28.88 40.00 20.62 28.49 40.49 18.38 29.29 40.91 17.38 28.12 41.04 2 0 7.55-999 ?-999 ?-999 ? O4 MPD H4392 mSER~H 13 19.37 28.97 38.68 18.45 29.26 38.41 21.61 29.61 37.93 22.76 29.19 38.06 20.45 28.65 37.72 19.98 28.70 36.25 2 0 -4.25-999 ?-999 ?-999 ? O4 MPD H4392s mMETH 14 21.31 30.92 37.98 20.34 31.12 37.80 23.02 31.75 39.62 24.21 32.03 39.74 22.33 31.93 38.27 21.75 33.37 38.18 2 0 -3.69-999 ?-999 ?-999 ? O4 MPD H4392s mALA~H 15 22.28 31.29 40.63 21.32 31.13 40.40 23.90 29.93 41.90 24.90 30.02 42.61 22.84 31.03 41.95 21.74 30.67 43.00 2 0 7.28-999 ?-999 ?-999 ? O4 MPD H4392 mGLU~H 16 23.66 28.89 41.08 22.76 28.90 40.64 25.96 28.46 40.28 27.07 28.09 40.69 24.67 27.84 40.89 24.16 26.72 40.00 2 0 7.35-999 ?-999 ?-999 ? O4 MPD H4392 mGLU~H 17 25.82 29.42 39.34 24.88 29.67 39.09 27.72 30.89 39.80 28.93 30.88 39.88 26.98 30.04 38.74 26.58 30.88 37.50 2 0 -6.27-999 ?-999 ?-999 ? O4 MPD H4392s mALA~H 18 26.98 31.64 40.61 26.00 31.62 40.40 28.40 31.52 42.69 29.54 31.84 43.05 27.59 32.43 41.72 26.53 33.18 42.50 2 0 8.91-999 ?-999 ?-999 ? O4 MPD H4392 mLEU~H 19 27.77 30.43 43.12 26.83 30.34 42.79 29.67 28.88 43.27 30.71 28.69 43.92 28.39 29.44 43.97 27.40 28.34 44.32 3 0 11.20-999 ?-999 ?-999 ? O4 MPD H4392 mGLY~H 20 29.59 28.60 41.98 28.68 28.74 41.60 31.96 29.10 41.34 33.13 28.69 41.44 30.78 28.13 41.22-999.99-999.99-999.99 1 0 11.09-999 ?-999 ?-999 ? O4 MPD H4392 mLYS~H 21 31.65 30.38 41.24 30.67 30.55 41.13 33.27 31.48 42.69 34.49 31.64 42.83 32.66 31.43 41.29 32.08 32.77 40.88 2 0 12.29-999 ?-999 ?-999 ? O4 MPD H4392 mLEU~H 22 32.43 31.34 43.73 31.46 31.26 43.49 33.78 30.05 45.34 34.82 30.08 45.98 32.97 31.32 45.10 31.85 31.45 46.13 3 0 14.91-999 ?-999 ?-999 ? O4 MPD H4392 mLYS~H 23 33.32 28.91 44.80 32.45 28.95 44.31 35.44 27.81 44.17 36.48 27.31 44.64 34.12 27.72 44.96 33.30 26.48 44.65 2 0 15.99-999 ?-999 ?-999 ? O4 MPD H4392 mALA~H 24 35.41 28.48 43.02 34.50 28.79 42.75 37.66 29.50 43.09 38.85 29.20 43.09 36.65 28.73 42.26 36.32 29.47 40.99 2 0 16.38-999 ?-999 ?-999 ? O4 MPD H4392 mILE~H 25 37.18 30.48 43.85 36.19 30.59 43.76 38.73 30.41 45.74 39.89 30.53 45.97 38.04 31.29 44.72 37.27 32.42 45.46 3 0 18.67-999 ?-999 ?-999 ? O4 MPD H4392 mARG~H 26 37.97 29.51 46.32 37.03 29.54 45.97 39.62 27.69 46.85 40.50 27.30 47.65 38.44 28.56 47.35 37.23 27.73 47.80 2 0 20.65-999 ?-999 ?-999 ? O4 MPD H4392 mGLN~H 27 39.64 27.39 45.55 38.87 27.75 45.03 42.03 27.37 44.81 43.03 26.75 44.54 40.72 26.59 44.96 40.30 26.01 43.58 2 0 21.54-999 ?-999 ?-999 ? O4 MPD H4392 mLEU.H 28 42.05 28.69 45.05 41.18 29.08 45.33 43.98 29.88 46.20 44.72 30.89 46.26 43.31 29.45 44.89 43.07 30.66 44.00 3 0 23.40-999 ?-999 ?-999 ? O4 MPD H4392 mCYH.H 29 43.70 29.15 47.27 43.12 28.36 47.10 45.75 29.23 48.81 46.43 29.81 49.70 44.25 29.54 48.60 43.41 28.90 49.67 2 0 25.72-999 ?-999 ?-999 ? C1 MPD G4392 mGLY.H 30 46.28 28.31 48.03 45.62 27.86 47.43 48.64 29.09 47.57 48.35 29.75 46.55 47.72 27.99 48.08-999.99-999.99-999.99 1 0 28.89-999 ?-999 ?-999 ? O4 MPD H4392 mALA.H 31 49.75 29.31 48.25 49.83 28.82 49.12 52.16 29.78 48.10 52.35 28.92 48.97 50.75 30.23 47.72 50.49 31.65 48.16 2 0 30.69-999 ?-999 ?-999 ? C1 MPD G4392 mGLU.H 32 53.12 30.35 47.39 52.75 30.98 46.71 55.02 30.39 48.98 55.63 29.55 49.63 54.55 30.12 47.56 55.29 31.09 46.62 2 0 34.07-999 ?-999 ?-999 ? C1 MPD G4392 mASP.H 33 54.71 31.59 49.44 54.00 32.04 48.90 54.47 32.19 51.87 54.84 32.80 52.88 55.35 32.20 50.61 55.77 33.64 50.26 2 0 33.98-999 ?-999 ?-999 ? C1 MPD G4392 mSER.H 34 53.34 31.49 51.83 53.13 31.13 50.92 52.68 29.84 53.46 53.20 29.02 52.72 52.49 31.28 53.00 51.02 31.52 52.63 2 0 32.08-999 ?-999 ?-999 ? C1 MPD G4392 mSER~H 35 52.26 29.54 54.69 51.85 30.31 55.19 51.25 27.34 54.70 50.16 27.85 54.44 52.39 28.19 55.24 52.39 28.21 56.78 2 0 33.90-999 ?-999 ?-999 ? C1 MPD G4392 mASP~H 36 51.50 26.06 54.51 52.44 25.76 54.68 49.27 25.20 55.09 48.12 25.13 54.66 50.42 25.19 54.09 50.87 23.76 53.87 2 0 33.80-999 ?-999 ?-999 ? C1 MPD G4392 mSER~H 37 49.56 25.27 56.40 50.53 25.35 56.60 47.60 26.48 57.35 46.38 26.37 57.38 48.48 25.23 57.42 48.99 25.01 58.86 2 0 33.07-999 ?-999 ?-999 ? C1 MPD G4392 mSER~H 38 48.23 27.64 57.25 49.23 27.58 57.26 46.58 28.89 55.86 45.40 29.29 55.93 47.47 28.89 57.13 48.40 30.12 57.22 2 0 30.06-999 ?-999 ?-999 ? C1 MPD G4392 mASP~H 39 47.11 28.42 54.73 48.08 28.17 54.81 45.16 27.29 53.67 44.04 27.51 53.19 46.31 28.30 53.49 47.17 27.84 52.31 2 0 28.62-999 ?-999 ?-999 ? C1 MPD G4392 mMETH 40 45.45 26.17 54.35 46.40 26.07 54.63 43.32 25.73 55.51 42.15 25.38 55.32 44.45 25.19 54.64 45.08 23.94 55.32 2 0 29.54-999 ?-999 ?-999 ? C1 MPD G4392 mGLN~H 41 43.67 26.57 56.46 44.65 26.73 56.54 41.78 28.10 56.44 40.60 28.17 56.69 42.66 27.18 57.28 43.28 27.99 58.39 2 0 27.69-999 ?-999 ?-999 ? C1 MPD G4392 mGLU~H 42 42.37 28.79 55.47 43.37 28.69 55.46 40.58 28.79 53.78 39.41 29.18 53.67 41.59 29.63 54.52 42.48 30.34 53.52 2 0 24.51-999 ?-999 ?-999 ? C1 MPD G4392 mVAL~H 43 41.02 27.67 53.24 42.00 27.52 53.34 38.95 26.32 53.47 37.79 26.34 53.03 40.12 26.75 52.57 40.86 25.50 52.02 3 0 25.15-999 ?-999 ?-999 ? C1 MPD G4392 mGLU~H 44 39.25 25.93 54.70 40.23 25.89 54.90 37.23 26.75 55.90 36.03 26.56 55.88 38.21 25.58 55.67 38.84 25.15 57.02 2 0 25.66-999 ?-999 ?-999 ? C1 MPD G4392 mILE~H 45 37.77 27.95 56.13 38.77 27.93 56.18 36.04 29.43 55.05 34.82 29.65 55.21 36.96 29.18 56.29 37.85 30.41 56.57 3 0 22.42-999 ?-999 ?-999 ? C1 MPD G4392 mTRP~H 46 36.63 29.40 53.85 37.62 29.31 53.86 34.74 28.43 52.53 33.58 28.72 52.20 35.81 29.49 52.63 36.68 29.44 51.35 3 0 20.45-999 ?-999 ?-999 ? C1 MPD G4392 mTHR~H 47 35.12 27.19 52.75 36.10 27.08 52.92 32.99 26.32 53.68 31.87 26.12 53.27 34.17 26.10 52.74 34.85 24.74 53.15 2 0 22.15-999 ?-999 ?-999 ? O4 MPD H4392 mASN~H 48 33.26 26.71 54.93 34.24 26.78 55.12 31.28 28.07 55.41 30.07 27.93 55.49 32.24 26.99 55.93 32.89 27.49 57.24 2 0 21.84-999 ?-999 ?-999 ? C1 MPD G4392 mARG~H 49 31.86 29.15 54.91 32.86 29.09 54.88 30.26 30.01 53.20 29.11 30.47 53.04 31.06 30.32 54.46 31.99 31.51 54.24 2 0 18.03-999 ?-999 ?-999 ? C1 MPD G4392 mILE~H 50 30.82 29.22 52.29 31.76 28.95 52.50 28.95 27.86 51.45 27.83 27.96 50.96 30.08 28.82 51.08 31.03 28.18 50.03 3 0 18.16-999 ?-999 ?-999 ? C1 MPD G4392 mLYS~H 51 29.23 26.93 52.35 30.17 26.91 52.67 27.00 26.76 53.47 25.84 26.41 53.29 28.16 26.01 52.79 28.73 24.96 53.76 2 0 19.67-999 ?-999 ?-999 ? O4 MPD H4392 mGLU~H 52 27.33 27.78 54.25 28.32 27.90 54.36 25.46 29.31 53.86 24.23 29.29 53.98 26.34 28.64 54.89 27.04 29.67 55.77 2 0 18.54-999 ?-999 ?-999 ? C1 MPD G4392 mLEU~H 53 26.08 29.87 52.81 27.08 29.82 52.84 24.48 29.44 50.97 23.32 29.66 50.69 25.32 30.49 51.73 26.29 31.19 50.77 3 0 15.59-999 ?-999 ?-999 ? CM MPD G4392 mGLU~H 54 25.05 28.27 50.67 25.98 28.14 51.01 23.07 26.81 50.63 21.95 26.76 50.10 24.31 27.28 49.88 25.18 26.07 49.52 2 0 15.76-999 ?-999 ?-999 ? O4 MPD H4392 mASP~H 55 23.28 26.55 51.91 24.23 26.66 52.19 21.07 27.18 52.85 19.91 26.80 52.73 22.23 26.14 52.81 22.83 25.86 54.20 2 0 18.76-999 ?-999 ?-999 ? O4 MPD H4392 mTRP~H 56 21.42 28.45 52.91 22.41 28.59 53.01 19.74 29.54 51.50 18.51 29.49 51.45 20.48 29.55 52.85 21.20 30.88 53.10 3 0 16.59-999 ?-999 ?-999 ? CM MPD G4392 mLEU~H 57 20.50 29.54 50.41 21.49 29.54 50.58 18.88 28.46 48.88 17.78 28.74 48.42 19.91 29.54 49.07 21.00 29.40 47.96 3 0 14.65-999 ?-999 ?-999 ? O4 MPD H4392 mTRP~H 58 19.24 27.22 49.22 20.11 27.13 49.70 17.41 25.76 49.98 16.42 25.08 49.71 18.38 26.09 48.87 19.17 24.85 48.46 3 0 15.51-999 ?-999 ?-999 ? O4 MPD H4392 mGLY~H 59 17.66 26.32 51.16 18.44 26.95 51.12 15.91 27.16 52.76 14.74 26.86 53.10 16.89 26.06 52.38-999.99-999.99-999.99 1 0 19.14-999 ?-999 ?-999 ? O4 MPD H4392 mGLU~H 60 16.38 28.40 52.77 17.26 28.50 52.31 15.31 30.71 52.53 14.44 31.51 52.87 15.62 29.50 53.40 16.42 30.02 54.58 2 0 17.97-999 ?-999 ?-999 ? CM MPD G4392 mSER.H 61 16.01 30.85 51.41 16.60 30.06 51.20 14.61 32.13 49.81 13.84 31.13 49.72 15.93 32.05 50.57 17.10 32.06 49.54 2 0 14.80-999 ?-999 ?-999 ? CM MPD G4392 mPRO.H 62 14.38 33.28 49.16 15.03 34.02 49.32 13.16 32.42 47.10 12.11 32.21 46.46 13.21 33.39 48.28 13.27 34.85 47.82 3 0 14.71-999 ?-999 ?-999 ? CM MPD G4392 mILE.H 63 14.30 31.79 46.79 15.09 32.02 47.35 14.39 29.36 46.14 14.54 28.46 45.28 14.31 30.84 45.69 15.45 31.19 44.68 3 0 13.59-999 ?-999 ?-999 ? O4 MPD H4392 mALA.H 64 14.32 29.11 47.46 14.29 29.93 48.04 13.03 27.02 47.56 11.96 27.62 47.31 14.31 27.74 47.99 14.48 27.70 49.54 2 0 15.85-999 ?-999 ?-999 ? O4 MPD H4392 mSER.E -2 2.28 44.56 21.11 1.51 45.08 21.48 3.12 42.28 20.54 2.47 41.77 21.44 3.43 43.78 20.57 4.68 43.99 21.43 2 0 22.96-999 ?-999 ?-999 ? O2 MPD H4392 mASN.E -1 3.61 41.59 19.53 4.07 42.15 18.83 4.68 39.40 20.11 4.68 38.17 20.18 3.49 40.13 19.45 3.31 39.70 17.99 2 0 21.90-999 ?-999 ?-999 ? O2 MPD H4392 mALA.E 0 5.64 40.17 20.63 5.53 41.14 20.44 6.27 38.94 22.73 5.36 39.43 23.39 6.75 39.62 21.42 7.77 40.72 21.72 2 0 18.22-999 ?-999 ?-999 ? O2 MPD H4392 mMETE 1 6.87 37.80 23.08 7.50 37.44 22.40 6.97 38.13 25.51 6.14 38.42 26.39 6.60 37.15 24.37 7.39 35.84 24.47 2 0 15.87-999 ?-999 ?-999 ? O2 MPD H4392 mMETE 2 8.17 38.70 25.48 8.69 38.54 24.64 8.06 40.91 26.77 7.79 41.61 25.76 8.65 39.49 26.62 10.19 39.53 26.62 2 0 14.26-999 ?-999 ?-999 ? O2 MPD H4392 mTHR~E 3 7.88 41.32 28.03 8.08 40.63 28.72 8.59 43.64 28.48 9.75 43.22 28.60 7.41 42.68 28.36 6.60 42.75 29.67 2 0 16.56-999 ?-999 ?-999 ? O2 MPD H4392 mLYS~E 4 8.28 44.93 28.43 7.32 45.11 28.22 9.83 45.85 30.08 11.05 45.99 30.27 9.26 45.97 28.65 8.68 47.37 28.42 2 0 17.29-999 ?-999 ?-999 ? C1 MPD H4392 mLYS~E 5 8.96 45.60 31.06 8.00 45.51 30.79 10.48 44.34 32.53 11.50 44.48 33.17 9.44 45.47 32.44 8.31 45.22 33.43 2 0 16.59-999 ?-999 ?-999 ? C1 MPD H4392 mGLU~E 6 10.19 43.24 31.88 9.30 43.27 31.42 12.41 42.46 31.16 13.48 42.15 31.66 11.09 42.10 31.84 10.44 40.93 31.12 2 0 13.08-999 ?-999 ?-999 ? C1 MPD H4392 mARG~E 7 12.32 43.16 30.03 11.40 43.44 29.77 14.41 44.39 30.10 15.64 44.24 30.12 13.52 43.48 29.26 13.15 44.10 27.91 2 0 12.56-999 ?-999 ?-999 ? C1 MPD H4392 mILE~E 8 13.80 45.34 30.80 12.80 45.36 30.72 15.18 45.53 32.81 16.32 45.81 33.14 14.58 46.26 31.60 13.80 47.51 32.00 3 0 14.09-999 ?-999 ?-999 ? C1 MPD H4392 mALA~E 9 14.45 44.60 33.40 13.54 44.48 33.01 16.23 43.03 34.11 17.25 43.04 34.79 14.99 43.81 34.54 13.96 42.89 35.06 2 0 12.14-999 ?-999 ?-999 ? C1 MPD H4392 mILE~E 10 16.11 42.34 32.97 15.19 42.36 32.58 18.44 42.57 32.12 19.60 42.25 32.45 17.24 41.63 32.35 16.81 40.92 31.06 3 0 8.79-999 ?-999 ?-999 ? C1 MPD H4392 mGLN~E 11 18.16 43.76 31.58 17.20 43.91 31.35 19.92 45.17 32.66 21.17 45.29 32.69 19.23 44.74 31.37 18.72 45.96 30.59 2 0 11.09-999 ?-999 ?-999 ? C1 MPD H4392 mARG~E 12 19.11 45.36 33.72 18.15 45.19 33.53 20.45 44.63 35.63 21.47 44.87 36.24 19.62 45.77 35.03 18.47 46.13 35.99 2 0 11.71-999 ?-999 ?-999 ? O2 MPD G4392 mSER~E 13 20.00 43.40 35.43 19.12 43.38 34.95 22.09 42.13 35.21 23.09 41.96 35.89 20.70 42.20 35.87 19.81 40.98 35.57 2 0 9.42-999 ?-999 ?-999 ? C1 MPD H4392 mMETE 14 22.16 42.39 33.92 21.26 42.57 33.53 24.32 43.56 33.52 25.57 43.39 33.58 23.40 42.41 33.12 23.08 42.50 31.62 2 0 8.98-999 ?-999 ?-999 ? C1 MPD H4392 mALA~E 15 23.71 44.69 33.87 22.71 44.67 33.76 25.23 45.54 35.68 26.37 45.98 35.86 24.47 45.85 34.36 23.51 47.10 34.51 2 0 11.77-999 ?-999 ?-999 ? O2 MPD G4392 mGLU~E 16 24.63 44.74 36.56 23.71 44.45 36.30 26.57 43.52 37.43 27.59 43.65 38.08 25.31 44.36 37.80 24.38 43.57 38.74 2 0 8.79-999 ?-999 ?-999 ? O2 MPD G4392 mGLU~E 17 26.47 42.66 36.40 25.58 42.65 35.96 28.68 42.73 35.39 29.90 42.56 35.63 27.60 41.82 35.98 27.13 40.65 35.03 2 0 10.05-999 ?-999 ?-999 ? C5 MPD H4392 mALA~E 18 28.26 43.74 34.61 27.27 43.80 34.49 30.02 45.42 35.09 31.27 45.56 35.00 29.20 44.68 34.00 28.45 45.73 33.12 2 0 13.08-999 ?-999 ?-999 ? C5 MPD H4392 mLEU~E 19 29.28 45.92 36.08 28.31 45.74 35.96 30.77 45.72 38.02 31.83 46.13 38.45 29.85 46.64 37.22 28.73 47.14 38.11 3 0 10.91-999 ?-999 ?-999 ? O2 MPD G4392 mGLY~E 20 30.37 44.46 38.19 29.47 44.28 37.81 32.57 43.29 38.17 33.66 43.28 38.81 31.23 43.44 38.88-999.99-999.99-999.99 1 0 11.09-999 ?-999 ?-999 ? O2 MPD G4392 mLYS~E 21 32.52 43.22 36.84 31.60 43.21 36.46 34.70 44.39 36.21 35.92 44.25 36.36 33.75 43.15 36.05 33.43 42.85 34.57 2 0 14.80-999 ?-999 ?-999 ? O2 MPD G4392 mLEU~E 22 34.13 45.58 36.14 33.16 45.55 35.91 35.49 46.88 37.81 36.65 47.31 37.99 34.89 46.82 36.38 34.01 48.04 36.15 3 0 14.98-999 ?-999 ?-999 ? O2 MPD G4392 mLYS~E 23 34.70 46.47 38.80 33.78 46.20 38.52 36.31 45.35 40.33 37.29 45.56 40.99 35.20 46.42 40.18 34.05 46.22 41.15 2 0 13.14-999 ?-999 ?-999 ? O2 MPD G4392 mALA~E 24 36.15 44.22 39.64 35.27 44.14 39.18 38.54 43.78 39.07 39.60 43.47 39.60 37.20 43.20 39.56 36.76 42.01 38.61 2 0 15.61-999 ?-999 ?-999 ? O2 MPD G4392 mILE~E 25 38.49 44.58 38.01 37.58 44.62 37.60 40.36 46.16 38.52 41.57 46.08 38.67 39.66 45.32 37.49 39.26 46.27 36.34 3 0 18.39-999 ?-999 ?-999 ? O2 MPD G4392 mARG~E 26 39.58 46.95 39.25 38.61 46.92 39.00 40.89 46.98 41.34 41.93 47.45 41.85 40.09 47.77 40.30 38.90 48.49 40.92 2 0 17.63-999 ?-999 ?-999 ? O2 MPD G4392 mGLN~E 27 40.44 45.76 41.64 39.64 45.47 41.11 42.53 44.52 42.30 43.32 44.16 43.18 41.12 44.94 42.67 40.29 43.70 43.02 2 0 17.70-999 ?-999 ?-999 ? C1 MPD G4392 mLEU~E 28 42.89 44.58 41.02 42.17 44.87 40.38 45.28 45.37 40.65 46.47 45.15 40.39 44.25 44.22 40.62 44.24 43.58 39.22 3 0 21.37-999 ?-999 ?-999 ? C1 MPD G4392 mCYH.E 29 44.83 46.58 40.95 43.85 46.64 41.13 46.84 47.36 42.02 46.53 46.97 43.15 45.75 47.71 41.01 45.05 48.99 41.44 2 0 22.69-999 ?-999 ?-999 ? C1 MPD G4392 mGLY.E 30 48.09 47.44 41.58 48.17 47.62 40.60 49.47 45.85 42.87 50.24 45.58 43.77 49.22 47.28 42.48-999.99-999.99-999.99 1 0 25.60-999 ?-999 ?-999 ? C1 MPD G4392 mALA.E 31 48.83 44.90 42.17 48.22 45.22 41.45 50.49 43.08 42.10 50.96 42.05 42.57 49.07 43.49 42.47 48.06 42.58 41.74 2 0 25.51-999 ?-999 ?-999 ? C1 MPD G4392 mGLU.E 32 51.17 43.86 41.26 50.62 44.62 40.90 53.58 44.10 41.98 54.80 43.88 41.89 52.58 43.62 40.88 52.91 44.31 39.55 2 0 29.27-999 ?-999 ?-999 ? C1 MPD G4392 mASP.E 33 53.04 44.77 42.99 52.04 44.80 42.97 53.69 44.63 45.31 52.60 44.57 45.90 53.83 45.40 44.02 53.37 46.85 44.21 2 0 29.82-999 ?-999 ?-999 ? C1 MPD G4392 mSER.E 34 54.78 44.02 45.74 55.58 44.11 45.14 54.67 44.20 48.23 54.33 43.74 49.31 54.80 43.28 47.00 56.06 42.42 47.10 2 0 30.63-999 ?-999 ?-999 ? C1 MPD G4392 mSER.E 35 54.92 45.50 48.03 55.13 45.72 47.08 53.46 47.01 49.41 52.48 46.48 48.87 54.88 46.50 49.12 55.76 47.69 48.74 2 0 30.62-999 ?-999 ?-999 ? C1 MPD G4392 mASP.E 36 53.36 48.03 50.27 54.24 48.34 50.64 51.94 50.12 50.21 52.90 50.74 49.73 52.06 48.65 50.63 51.80 48.53 52.14 2 0 28.04-999 ?-999 ?-999 ? C1 MPD G4392 mSER.E 37 50.73 50.65 50.39 50.07 50.02 50.80 49.14 52.51 50.77 48.40 53.41 50.31 50.40 52.03 50.02 50.24 52.12 48.50 2 0 26.92-999 ?-999 ?-999 ? C1 MPD G4392 mMETE 40 47.26 54.97 46.72 48.22 55.15 46.92 45.28 55.53 45.23 44.09 55.44 44.92 45.84 54.72 46.43 45.01 55.01 47.69 2 0 23.40-999 ?-999 ?-999 ? C1 MPD G4392 mGLN.E 41 46.13 56.28 44.55 47.09 56.15 44.78 45.04 56.49 42.35 44.07 56.95 41.78 45.64 57.22 43.54 46.74 58.13 43.04 2 0 24.65-999 ?-999 ?-999 ? C1 MPD G4392 mGLU.E 42 45.65 55.38 41.99 46.45 55.14 42.55 43.82 53.98 41.16 42.91 54.00 40.32 45.19 54.58 40.85 46.18 53.47 40.57 2 0 23.69-999 ?-999 ?-999 ? O2 MPD G4392 mVAL.E 43 43.72 53.43 42.36 44.57 53.46 42.90 41.39 53.84 42.90 40.27 53.54 42.48 42.52 52.83 42.87 42.75 52.24 44.28 3 0 20.24-999 ?-999 ?-999 ? C1 MPD G4392 mGLU.E 44 41.70 55.05 43.40 42.65 55.15 43.68 40.13 56.52 42.16 38.94 56.75 42.08 40.74 56.13 43.50 41.43 57.35 44.09 2 0 19.84-999 ?-999 ?-999 ? O2 MPD G4392 mILE.E 45 40.97 56.62 41.15 41.93 56.49 41.42 39.46 55.90 39.35 38.40 56.29 38.85 40.54 56.91 39.76 41.75 56.90 38.79 3 0 20.86-999 ?-999 ?-999 ? O2 MPD G4392 mTRP.E 46 39.72 54.61 39.58 40.62 54.45 39.98 37.50 53.67 40.11 36.40 53.63 39.60 38.75 53.54 39.26 39.36 52.14 39.50 3 0 18.07-999 ?-999 ?-999 ? O2 MPD G4392 mTHR.E 47 37.66 53.82 41.43 38.61 53.78 41.75 35.61 55.14 41.77 34.40 54.97 41.64 36.52 54.03 42.30 36.98 54.41 43.72 2 0 15.44-999 ?-999 ?-999 ? O2 MPD G4392 mASN.E 48 36.19 56.29 41.44 37.18 56.30 41.55 34.67 57.17 39.63 33.51 57.52 39.49 35.38 57.42 40.98 36.22 58.70 40.98 2 0 16.80-999 ?-999 ?-999 ? O2 MPD G4392 mARG.E 49 35.36 56.55 38.68 36.29 56.29 38.94 33.67 55.25 37.49 32.61 55.36 36.85 34.79 56.28 37.36 35.89 55.82 36.39 2 0 17.18-999 ?-999 ?-999 ? O2 MPD G4392 mILE.E 50 33.88 54.24 38.31 34.78 54.22 38.76 31.61 53.80 39.24 30.45 53.48 38.91 32.85 53.24 38.51 33.39 52.02 39.31 3 0 13.69-999 ?-999 ?-999 ? O2 MPD G4392 mLYS.E 51 31.85 54.62 40.24 32.81 54.75 40.46 29.91 56.13 40.01 28.70 56.18 40.12 30.75 55.27 40.96 31.29 56.19 42.05 2 0 12.34-999 ?-999 ?-999 ? O2 MPD G4392 mGLU.E 52 30.59 56.82 39.10 31.58 56.67 39.13 29.03 56.92 37.20 27.90 57.29 36.95 29.94 57.70 38.16 31.03 58.44 37.41 2 0 14.74-999 ?-999 ?-999 ? O4 MPD G4392 mLEU.E 53 29.58 55.83 36.65 30.55 55.72 36.86 27.66 54.31 36.63 26.53 54.23 36.13 28.82 54.91 35.84 29.73 53.78 35.31 3 0 14.14-999 ?-999 ?-999 ? O2 MPD G4392 mGLU.E 54 27.93 53.91 37.88 28.86 54.06 38.19 25.77 54.34 39.02 24.60 54.06 38.87 26.89 53.30 38.69 27.47 52.59 39.95 2 0 10.45-999 ?-999 ?-999 ? O2 MPD G4392 mASP.E 55 26.15 55.56 39.38 27.13 55.68 39.50 24.31 56.84 38.30 23.08 56.97 38.39 25.13 56.61 39.57 25.76 57.93 40.02 2 0 10.98-999 ?-999 ?-999 ? O4 MPD G4392 mTRP.E 56 24.95 56.84 37.12 25.94 56.73 37.19 23.25 55.84 35.63 22.04 56.04 35.34 24.23 56.99 35.85 25.18 57.15 34.65 3 0 13.76-999 ?-999 ?-999 ? O4 MPD G4392 mLEU.E 57 23.75 54.62 35.81 24.69 54.58 36.14 21.67 53.50 36.33 20.60 53.28 35.76 22.93 53.45 35.54 23.68 52.16 35.90 3 0 12.22-999 ?-999 ?-999 ? O4 MPD G4392 mTRP.E 58 21.78 53.72 37.64 22.69 54.00 37.95 19.89 54.88 38.72 18.79 54.85 39.26 20.64 53.57 38.51 21.02 53.00 39.88 3 0 9.51-999 ?-999 ?-999 ? O4 MPD G4392 mGLY.E 59 20.49 56.00 38.35 21.39 55.85 37.93 19.29 57.94 37.29 18.20 58.56 37.35 19.88 57.33 38.54-999.99-999.99-999.99 1 0 11.77-999 ?-999 ?-999 ? O4 MPD G4392 mGLU.E 60 19.99 57.80 36.17 20.72 57.12 36.24 19.46 57.78 33.66 18.89 58.29 32.68 19.70 58.58 34.95 20.88 59.50 34.66 2 0 15.30-999 ?-999 ?-999 ? O4 MPD G4392 mSER.E 61 19.94 56.54 33.62 20.29 56.20 34.49 18.56 55.31 31.99 17.64 55.37 32.81 19.96 55.76 32.38 20.82 54.49 32.58 2 0 16.03-999 ?-999 ?-999 ? O4 MPD G4392 mPRO.E 62 18.42 54.77 30.76 19.23 54.82 30.18 16.63 53.01 31.25 15.43 52.62 31.18 17.12 54.17 30.36 17.39 53.69 28.94 3 0 17.87-999 ?-999 ?-999 ? O4 MPD G4392 mILE.E 63 17.51 52.44 32.08 18.44 52.80 32.03 17.03 51.79 34.45 16.86 50.94 35.32 17.10 51.38 32.99 17.99 50.09 32.86 3 0 14.82-999 ?-999 ?-999 ? O4 MPD G4392 mALA.E 64 17.11 53.09 34.72 17.29 53.68 33.93 15.49 53.50 36.53 15.25 53.32 37.72 16.95 53.58 36.09 17.47 55.03 36.23 2 0 12.58-999 ?-999 ?-999 ? O4 MPD G4392