REMARK SOURCE hebe.pdb 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 >MET?A 1 54.41 30.30 42.35 57.75 29.22 41.26 56.08 29.76 41.80 2 0 35.82 -999 ? C5 MPD H4392 >MET?A 2 52.56 33.58 42.74 48.98 34.69 40.79 50.77 34.14 41.76 2 0 27.00 -999 ? C5 MPD H4392 >THR~A 3 53.02 35.33 46.04 53.96 37.23 45.68 53.49 36.28 45.86 2 0 30.97 -999 ? C1 MPD G4392 >LYS~A 4 50.22 35.15 48.58 46.49 32.09 50.75 48.35 33.62 49.67 2 0 26.21 -999 ? C1 MPD G4392 >LYS~A 5 49.55 38.89 48.07 50.04 44.20 46.56 49.80 41.54 47.32 2 0 25.85 -999 ? C1 MPD G4392 >GLU~A 6 51.24 38.81 43.02 52.80 37.76 42.03 52.02 38.29 42.53 2 0 30.22 -999 ? C1 MPD G4392 >ARG~A 7 46.94 32.39 43.64 47.70 29.35 43.71 47.32 30.87 43.68 2 0 26.95 -999 ? C5 MPD H4392 >ILE~A 8 45.17 37.99 48.64 45.06 38.20 50.08 45.11 38.10 49.36 3 0 22.23 -999 ? C1 MPD G4392 >ALA~A 9 44.32 40.23 44.69 45.39 40.99 43.99 44.86 40.61 44.34 2 0 22.02 -999 ? C1 MPD G4392 >ILE~A 10 43.97 36.49 41.55 44.68 35.78 40.64 44.32 36.13 41.10 3 0 22.79 -999 ? C5 MPD H4392 >GLN~A 11 41.69 34.17 45.86 42.18 33.29 47.74 41.93 33.73 46.80 2 0 21.81 -999 ? C1 MPD G4392 >ARG~A 12 41.62 41.68 48.05 40.04 43.99 49.39 40.83 42.84 48.72 2 0 15.91 -999 ? C1 MPD G4392 >SER~A 13 38.84 40.41 41.73 40.31 39.14 40.17 39.57 39.77 40.95 2 0 19.05 -999 ? C1 MPD G4392 >MET?A 14 36.92 37.11 41.45 39.62 33.84 41.09 38.27 35.48 41.27 2 0 18.22 -999 ? C5 MPD H4392 >ALA~A 15 34.90 37.98 44.59 35.43 38.24 46.06 35.16 38.11 45.32 2 0 13.60 -999 ? C1 MPD G4392 >GLU~A 16 35.35 43.14 43.23 34.23 44.50 44.39 34.79 43.82 43.81 2 0 10.68 -999 ? C1 MPD G4392 >GLU~A 17 34.30 39.05 38.25 35.18 38.29 36.43 34.74 38.67 37.34 2 0 13.51 -999 ? C5 MPD H4392 >ALA~A 18 30.64 36.58 42.47 31.29 35.83 43.65 30.97 36.20 43.06 2 0 12.94 -999 ? C1 MPD G4392 >LEU~A 19 29.77 40.69 44.85 30.22 40.88 46.99 29.99 40.79 45.92 3 0 7.88 -999 ? C1 MPD G4392 >GLY~A 20 28.01 40.89 40.62 27.83 40.19 41.03 27.92 40.54 40.82 1 0 9.19 -999 ? O2 MPD G4392 >LYS~A 21 26.20 37.60 39.88 25.92 35.05 35.36 26.06 36.33 37.62 2 0 3.84 -999 ? C5 MPD H4392 >LEU~A 22 24.91 37.66 44.58 25.46 35.83 45.60 25.18 36.75 45.09 3 0 9.05 -999 ? CM MPD G4392 >LYS~A 23 23.31 41.33 42.53 27.68 45.15 45.13 25.50 43.24 43.83 2 0 4.54 -999 ? C1 MPD G4392 >ALA~A 24 22.18 40.25 39.04 23.11 39.53 37.97 22.64 39.89 38.51 2 0 7.60 -999 ? C5 MPD H4392 >ILE~A 25 20.37 36.63 41.70 20.40 35.18 42.16 20.38 35.90 41.93 3 0 8.95 -999 ? O4 MPD H4392 >ARG~A 26 19.29 43.08 45.46 18.52 46.01 44.88 18.91 44.54 45.17 2 0 -4.27 -999 ? C4 MPD G4392s >GLN~A 27 19.53 44.02 39.34 18.83 45.91 40.03 19.18 44.96 39.68 2 0 7.64 -999 ? O2 MPD G4392 >LEU~A 28 15.75 38.40 38.08 16.64 38.20 36.09 16.19 38.30 37.08 3 0 8.70 -999 ? C1 MPD H4392 >CYH.A 29 12.82 39.79 41.47 14.30 39.33 43.81 13.56 39.56 42.64 2 0 10.21 -999 ? CM MPD G4392 >GLY.A 30 9.23 40.49 40.37 9.85 40.38 39.88 9.53 40.44 40.13 1 0 15.23 -999 ? CM MPD G4392 >ALA.A 31 10.35 40.87 36.73 11.51 40.16 36.03 10.93 40.52 36.38 2 0 12.20 -999 ? O2 MPD H4392 >GLU.A 32 6.78 36.91 37.42 8.28 37.18 38.94 7.53 37.05 38.18 2 0 14.31 -999 ? O2 MPD H4392 >ASP.A 33 5.15 41.54 39.48 5.16 40.00 40.90 5.16 40.77 40.19 2 0 18.74 -999 ? CM MPD G4392 >SER~A 38 6.42 39.54 49.24 8.30 38.14 50.08 7.36 38.84 49.66 2 0 15.72 -999 ? C5 MPD G4392 >ASP~A 39 6.42 42.58 45.19 5.30 44.15 46.08 5.86 43.37 45.64 2 0 15.60 -999 ? C5 MPD G4392 >MET?A 40 9.61 44.40 47.72 10.44 46.60 45.25 10.02 45.50 46.49 2 0 10.37 -999 ? C5 MPD G4392 >GLN~A 41 8.85 42.74 52.77 7.91 41.98 54.57 8.38 42.36 53.67 2 0 15.05 -999 ? C5 MPD G4392 >GLU~A 42 11.91 38.05 46.40 10.92 37.14 44.78 11.41 37.60 45.59 2 0 13.89 -999 ? CM MPD G4392 >VAL~A 43 14.24 42.15 47.03 14.03 43.73 45.50 14.13 42.94 46.27 3 0 8.30 -999 ? CM MPD G4392 >GLU~A 44 14.61 44.45 52.80 13.10 45.19 54.12 13.85 44.82 53.46 2 0 9.52 -999 ? C5 MPD G4392 >ILE~A 45 15.02 38.54 51.47 14.19 37.52 51.98 14.61 38.03 51.73 3 0 11.26 -999 ? CM MPD G4392 >TRP~A 46 16.42 38.03 46.40 19.13 35.19 45.99 17.77 36.61 46.20 3 0 9.52 -999 ? CM MPD G4392 >THR~A 47 19.91 43.08 49.66 19.17 45.11 49.51 19.54 44.10 49.59 2 0 -3.56 -999 ? C5 MPD G4392s >ASN~A 48 19.18 41.74 54.16 17.89 43.50 54.63 18.53 42.62 54.40 2 0 8.13 -999 ? C5 MPD G4392 >ARG~A 49 22.02 35.72 53.50 24.87 34.59 53.53 23.45 35.16 53.51 2 0 12.44 -999 ? C1 MPD G4392 >ILE~A 50 23.94 40.85 48.36 23.80 40.90 46.98 23.87 40.88 47.67 3 0 4.54 -999 ? CM MPD G4392 >LYS~A 51 25.42 42.97 52.10 27.11 46.93 55.13 26.27 44.95 53.62 2 0 7.67 -999 ? C1 MPD G4392 >GLU~A 52 25.76 38.46 56.40 24.29 37.10 57.00 25.03 37.78 56.70 2 0 12.42 -999 ? C1 MPD G4392 >LEU~A 53 27.97 37.75 51.15 29.14 36.26 50.06 28.55 37.01 50.60 3 0 10.06 -999 ? C1 MPD G4392 >GLU~A 54 30.15 43.72 49.42 28.82 44.85 48.23 29.49 44.29 48.82 2 0 4.62 -999 ? C1 MPD G4392 >ASP~A 55 29.63 42.98 55.76 28.51 44.82 55.69 29.07 43.90 55.73 2 0 8.75 -999 ? C1 MPD G4392 >TRP~A 56 32.86 36.64 57.02 34.44 34.62 54.03 33.65 35.63 55.52 3 0 15.67 -999 ? C1 MPD G4392 >LEU~A 57 33.95 39.65 50.81 33.29 37.97 49.48 33.62 38.81 50.14 3 0 11.82 -999 ? C1 MPD G4392 >TRP~A 58 33.64 44.39 50.25 35.91 42.26 47.83 34.77 43.33 49.04 3 0 10.81 -999 ? C1 MPD G4392 >GLY~A 59 35.96 42.96 56.58 36.10 42.26 56.30 36.03 42.61 56.44 1 0 14.70 -999 ? C1 MPD G4392 >GLU.A 60 34.74 39.07 59.99 34.63 41.15 60.18 34.69 40.11 60.09 2 0 16.57 -999 ? C1 MPD G4392 >SER.A 61 37.39 36.96 55.32 37.51 37.84 53.04 37.45 37.40 54.18 2 0 16.19 -999 ? C1 MPD G4392 >PRO.A 62 39.94 33.49 54.48 40.13 35.73 54.51 40.04 34.61 54.50 3 0 20.33 -999 ? C1 MPD G4392 >ILE.A 63 40.38 37.89 50.11 39.59 37.09 49.16 39.98 37.49 49.63 3 0 17.80 -999 ? C1 MPD G4392 >ALA.A 64 39.90 41.29 53.75 39.15 41.21 55.13 39.52 41.25 54.44 2 0 17.06 -999 ? C1 MPD G4392 >MET?B 1 28.93 72.38 63.12 26.43 71.02 66.17 27.68 71.70 64.64 2 0 11.39 -999 ? C3 MPD D4391 >MET?B 2 27.26 71.09 59.92 23.14 72.36 60.00 25.20 71.72 59.96 2 0 9.61 -999 ? C4 MPD D4391 >THR~B 3 28.64 70.39 56.47 29.18 68.30 56.32 28.91 69.35 56.39 2 0 14.83 -999 ? C5 MPD D4391 >LYS~B 4 26.52 71.57 53.51 26.11 75.15 48.46 26.31 73.36 50.98 2 0 12.37 -999 ? O4 MPD F4393 >LYS~B 5 25.53 67.95 52.74 26.86 61.72 51.89 26.19 64.83 52.32 2 0 14.38 -999 ? O4 MPD G4392 >GLU~B 6 25.99 66.52 57.90 27.27 66.84 59.55 26.63 66.68 58.73 2 0 11.72 -999 ? C5 MPD D4391 >ARG~B 7 21.56 73.69 54.59 22.41 75.14 52.02 21.98 74.42 53.31 2 0 13.13 -999 ? O4 MPD F4393 >ILE~B 8 21.52 69.50 51.49 21.77 69.71 50.09 21.65 69.60 50.79 3 0 13.85 -999 ? C5 MPD D4391 >ALA~B 9 19.73 66.35 54.39 20.59 65.33 55.01 20.16 65.84 54.70 2 0 9.32 -999 ? C5 MPD D4391 >ILE~B 10 18.74 69.25 58.28 18.37 68.71 59.53 18.56 68.98 58.91 3 0 5.45 -999 ? C5 MPD D4391 >GLN~B 11 17.63 72.62 54.26 18.37 73.98 52.77 18.00 73.30 53.51 2 0 12.70 -999 ? O4 MPD D4391 >ARG~B 12 17.89 65.89 50.39 16.69 64.17 48.14 17.29 65.03 49.27 2 0 15.14 -999 ? C5 MPD D4391 >SER~B 13 13.72 65.93 56.05 14.70 66.83 58.10 14.21 66.38 57.07 2 0 5.07 -999 ? O4 MPD D4391 >MET?B 14 11.81 69.18 56.53 14.41 72.08 58.25 13.11 70.63 57.39 2 0 6.41 -999 ? O4 MPD D4391 >ALA~B 15 10.49 69.12 52.93 11.30 69.10 51.61 10.89 69.11 52.27 2 0 11.84 -999 ? O4 MPD D4391 >GLU~B 16 10.62 63.78 53.17 9.81 62.78 51.52 10.22 63.28 52.35 2 0 13.30 -999 ? O4 MPD D4391 >GLU~B 17 8.64 67.06 58.70 9.79 67.99 60.25 9.21 67.52 59.47 2 0 5.16 -999 ? O4 MPD D4391 >ALA~B 18 5.83 70.18 54.39 6.71 71.20 53.64 6.27 70.69 54.02 2 0 12.44 -999 ? O4 MPD D4391 >LEU~B 19 5.47 66.64 51.03 6.53 66.95 49.09 6.00 66.80 50.06 3 0 15.35 -999 ? O4 MPD D4391 >GLY~B 20 2.91 65.70 54.57 2.81 66.49 54.30 2.86 66.10 54.44 1 0 14.22 -999 ? O4 MPD D4391 >LYS~B 21 1.00 68.82 55.57 -0.49 70.55 60.21 0.25 69.68 57.89 2 0 14.82 -999 ? CH3 ACT G1102 >LEU~B 22 0.73 69.89 50.75 1.61 71.86 50.34 1.17 70.88 50.54 3 0 18.26 -999 ? O4 MPD D4391 >LYS~B 23 -1.21 65.87 51.61 3.71 62.67 49.25 1.25 64.27 50.43 2 0 18.04 -999 ? O4 MPD D4391 >ALA~B 24 -3.09 66.29 54.91 -2.37 66.80 56.24 -2.73 66.54 55.57 2 0 14.46 -999 ? OXT ACT G1102 >ILE~B 25 -4.42 70.44 52.63 -4.23 71.87 52.50 -4.33 71.15 52.57 3 0 16.37 -999 ? OXT ACT G1102 >ARG~B 26 -4.35 64.79 47.59 -5.27 61.85 47.38 -4.81 63.32 47.48 2 0 19.55 -999 ? OXT ACT G1102 >GLN~B 27 -5.60 62.77 53.29 -6.20 60.99 52.27 -5.90 61.88 52.78 2 0 15.23 -999 ? OXT ACT G1102 >LEU~B 28 -9.70 68.17 54.74 -9.18 68.01 56.90 -9.44 68.09 55.82 3 0 10.08 -999 ? OXT ACT G1102 >CYH.B 29 -11.61 67.44 50.49 -9.70 68.41 48.73 -10.66 67.92 49.61 2 0 16.46 -999 ? OXT ACT G1102 >GLY.B 30 -15.32 66.60 50.56 -14.84 66.63 51.20 -15.08 66.61 50.88 1 0 13.79 -999 ? OXT ACT G1102 >ALA.B 31 -15.18 65.81 54.33 -14.08 66.18 55.32 -14.63 65.99 54.83 2 0 8.99 -999 ? OXT ACT G1102 >GLU.B 32 -18.41 69.86 53.01 -16.65 69.56 51.89 -17.53 69.71 52.45 2 0 13.22 -999 ? OXT ACT G1102 >ASP.B 33 -20.33 66.70 50.75 -18.64 65.98 49.71 -19.49 66.34 50.23 2 0 15.20 -999 ? OXT ACT G1102 >MET?B 40 -13.18 65.02 43.19 -13.10 61.80 44.45 -13.14 63.41 43.82 2 0 20.24 -999 ? OXT ACT G1102 >GLN.B 41 -11.85 69.05 38.57 -12.70 70.89 37.84 -12.27 69.97 38.21 2 0 27.01 -999 ? OXT ACT G1102 >GLU.B 42 -11.28 70.53 45.85 -12.68 71.10 47.35 -11.98 70.81 46.60 2 0 17.88 -999 ? OXT ACT G1102 >VAL.B 43 -8.92 66.29 44.87 -9.40 64.40 45.84 -9.16 65.34 45.36 3 0 19.62 -999 ? OXT ACT G1102 >GLU.B 44 -8.47 64.25 40.22 -6.91 62.89 40.80 -7.69 63.57 40.51 2 0 24.78 -999 ? OXT ACT G1102 >ILE.B 45 -7.14 70.94 41.80 -7.72 72.27 41.37 -7.43 71.61 41.58 3 0 24.47 -999 ? OXT ACT G1102 >TRP.B 46 -7.01 70.18 47.08 -4.43 72.74 48.61 -5.72 71.46 47.84 3 0 19.46 -999 ? OXT ACT G1102 >THR.B 47 -2.83 65.85 43.69 -3.51 63.84 43.23 -3.17 64.85 43.46 2 0 23.74 -999 ? OXT ACT G1102 >ASN.B 48 -2.34 68.04 39.46 -3.39 66.49 38.43 -2.86 67.26 38.95 2 0 28.09 -999 ? OXT ACT G1102 >ARG.B 49 0.17 73.98 42.57 2.12 76.39 42.25 1.14 75.19 42.41 2 0 21.88 -999 ? O4 MPD F4393 >ILE.B 50 0.77 67.49 46.16 0.33 67.15 47.46 0.55 67.32 46.81 3 0 21.17 -999 ? O4 MPD D4391 >LYS.B 51 3.13 66.24 42.51 4.82 62.94 38.83 3.97 64.59 40.67 2 0 23.12 -999 ? O4 MPD G4392 >GLU.B 52 4.42 71.73 39.78 3.20 73.36 39.05 3.81 72.55 39.42 2 0 23.07 -999 ? O4 MPD F4393 >LEU.B 53 5.27 70.98 45.23 6.09 72.22 46.82 5.68 71.60 46.03 3 0 19.37 -999 ? O4 MPD D4391 >GLU.B 54 7.28 64.67 45.65 6.47 63.48 47.20 6.87 64.07 46.43 2 0 18.12 -999 ? O4 MPD D4391 >ASP.B 55 8.21 66.62 40.03 6.98 64.87 39.78 7.59 65.75 39.91 2 0 22.55 -999 ? O4 MPD G4392 >TRP.B 56 11.38 73.29 41.17 12.07 74.27 44.91 11.73 73.78 43.04 3 0 15.85 -999 ? O4 MPD F4393 >LEU.B 57 11.08 68.86 46.47 10.27 70.05 48.10 10.67 69.45 47.29 3 0 16.21 -999 ? O4 MPD D4391 >TRP.B 58 10.70 64.25 45.85 12.25 65.51 49.21 11.48 64.88 47.53 3 0 16.01 -999 ? O4 MPD D4391 >GLY.B 59 14.38 66.84 40.71 14.50 67.44 41.21 14.44 67.14 40.96 1 0 19.99 -999 ? O4 MPD G4392 >GLU.B 60 13.54 70.44 38.41 11.72 71.30 37.84 12.63 70.87 38.12 2 0 19.07 -999 ? O4 MPD F4393 >SER.B 61 15.50 72.35 43.64 15.12 70.93 45.55 15.31 71.64 44.59 2 0 16.48 -999 ? O4 MPD F4393 >PRO.B 62 17.68 75.40 45.87 18.00 73.26 45.23 17.84 74.33 45.55 3 0 12.34 -999 ? O4 MPD F4393 >ILE.B 63 17.20 70.13 48.96 16.19 70.61 49.89 16.70 70.37 49.42 3 0 14.09 -999 ? O4 MPD D4391 >ALA.B 64 17.59 67.65 44.77 17.04 68.04 43.40 17.32 67.85 44.08 2 0 18.64 -999 ? O4 MPD F4393 >MET?C 1 -22.01 68.30 60.59 -23.59 68.39 63.39 -22.80 68.34 61.99 2 0 9.70 -999 ? OXT ACT G1102 >MET?C 2 -18.99 70.28 59.23 -14.78 69.75 58.15 -16.89 70.02 58.69 2 0 7.41 -999 ? OXT ACT G1102 >THR~C 3 -19.83 72.85 56.51 -20.40 74.70 57.46 -20.11 73.77 56.99 2 0 12.88 -999 ? OXT ACT G1102 >LYS~C 4 -17.77 73.31 53.34 -16.07 74.05 47.43 -16.92 73.68 50.39 2 0 18.92 -999 ? OXT ACT G1102 >LYS~C 5 -16.82 76.83 54.51 -17.94 82.57 56.90 -17.38 79.70 55.71 2 0 18.84 -999 ? OXT ACT G1102 >GLU~C 6 -17.08 75.68 59.61 -18.42 74.73 60.89 -17.75 75.20 60.25 2 0 10.55 -999 ? OXT ACT G1102 >ARG~C 7 -12.75 70.90 53.15 -13.57 71.07 50.17 -13.16 70.99 51.66 2 0 15.15 -999 ? OXT ACT G1102 >ILE~C 8 -12.78 76.07 52.47 -12.99 76.50 51.17 -12.89 76.28 51.82 3 0 16.47 -999 ? OXT ACT G1102 >ALA~C 9 -11.04 77.41 56.59 -11.96 78.11 57.67 -11.50 77.76 57.13 2 0 14.34 -999 ? OXT ACT G1102 >ILE~C 10 -10.01 73.00 58.59 -10.39 72.01 59.54 -10.20 72.51 59.07 3 0 9.58 -999 ? OXT ACT G1102 >GLN~C 11 -8.77 71.96 53.48 -9.54 71.41 51.59 -9.16 71.68 52.53 2 0 14.75 -999 ? OXT ACT G1102 >ARG~C 12 -9.09 79.73 53.34 -7.87 82.31 52.24 -8.48 81.02 52.79 2 0 21.57 -999 ? OXT ACT G1102 >SER~C 13 -5.07 77.17 58.35 -5.99 75.40 59.78 -5.53 76.28 59.07 2 0 13.63 -999 ? OXT ACT G1102 >MET?C 14 -3.09 74.02 57.41 -5.59 70.59 57.46 -4.34 72.30 57.43 2 0 12.16 -999 ? OXT ACT G1102 >ALA~C 15 -1.76 75.75 54.29 -2.59 76.43 53.18 -2.17 76.09 53.74 2 0 19.45 -999 ? OXT ACT G1102 >GLU~C 16 -1.97 80.35 56.95 -1.16 82.04 56.04 -1.56 81.19 56.50 2 0 22.01 -999 ? O4 MPD D4391 >GLU~C 17 0.00 75.37 60.44 -0.35 74.29 62.26 -0.17 74.83 61.35 2 0 15.87 -999 ? O4 MPD D4391 >ALA~C 18 2.87 74.12 55.24 1.95 73.61 54.10 2.41 73.86 54.67 2 0 16.17 -999 ? O4 MPD D4391 >LEU~C 19 3.34 78.72 53.75 2.38 79.23 51.86 2.86 78.97 52.81 3 0 18.86 -999 ? O4 MPD D4391 >GLY~C 20 5.78 78.06 57.50 5.91 77.44 56.92 5.84 77.75 57.21 1 0 14.32 -999 ? O4 MPD D4391 >LYS~C 21 7.63 74.77 57.07 8.96 71.38 60.58 8.29 73.08 58.83 2 0 6.74 -999 ? O4 MPD D4391 >LEU~C 22 8.09 75.81 52.29 7.28 74.27 50.99 7.68 75.04 51.64 3 0 14.95 -999 ? O4 MPD D4391 >LYS~C 23 9.93 79.15 54.89 5.22 83.31 54.20 7.58 81.23 54.55 2 0 18.65 -999 ? C5 MPD F4393 >ALA~C 24 11.80 77.42 57.76 11.17 76.37 58.79 11.48 76.89 58.28 2 0 9.98 -999 ? O4 MPD D4391 >ILE~C 25 13.14 74.60 54.00 12.94 73.38 53.26 13.04 73.99 53.63 3 0 11.30 -999 ? O4 MPD D4391 >ARG~C 26 13.12 81.93 51.77 13.99 84.66 52.88 13.56 83.29 52.33 2 0 -10.90 -999 ? C5 MPD F4393s >GLN~C 27 14.32 81.31 57.80 14.86 83.36 57.44 14.59 82.33 57.62 2 0 -14.52 -999 ? C5 MPD F4393s >LEU~C 28 18.43 75.76 57.02 17.74 75.15 58.98 18.09 75.45 58.00 3 0 9.81 -999 ? C4 MPD D4391 >CYH.C 29 20.49 78.07 53.43 18.45 78.03 51.48 19.47 78.05 52.45 2 0 10.91 -999 ? O4 MPD F4393 >GLY.C 30 24.13 78.89 54.15 23.60 78.60 54.68 23.87 78.74 54.41 1 0 12.06 -999 ? O4 MPD F4393 >ALA.C 31 23.72 78.09 57.81 22.70 77.16 58.43 23.21 77.62 58.12 2 0 12.90 -999 ? C4 MPD D4391 >GLU.C 32 27.19 74.82 55.25 25.39 75.43 54.29 26.29 75.13 54.77 2 0 14.75 -999 ? O4 MPD F4393 >ASP.C 33 31.73 76.94 56.46 33.24 78.16 55.59 32.49 77.55 56.03 2 0 17.74 -999 ? O4 MPD F4393 >SER.C 34 29.25 79.26 53.20 27.25 79.93 54.35 28.25 79.59 53.77 2 0 12.69 -999 ? O4 MPD F4393 >SER~C 35 30.00 81.89 50.55 29.70 81.24 48.17 29.85 81.57 49.36 2 0 9.72 -999 ? C1 MPD F4393 >ASP~C 36 27.92 86.21 50.74 28.20 86.77 52.79 28.06 86.49 51.77 2 0 10.33 -999 ? C4 MPD F4393 >SER~C 37 26.78 84.15 46.81 28.66 83.44 45.42 27.72 83.80 46.12 2 0 6.34 -999 ? C1 MPD F4393 >SER~C 38 26.05 80.42 47.16 28.14 79.18 47.03 27.09 79.80 47.09 2 0 9.76 -999 ? O4 MPD F4393 >ASP~C 39 24.06 82.08 51.22 25.35 81.06 52.45 24.71 81.57 51.84 2 0 9.90 -999 ? O4 MPD F4393 >MET?C 40 22.01 83.97 48.12 21.25 86.22 50.35 21.63 85.10 49.23 2 0 -5.57 -999 ? O4 MPD F4393s >GLN~C 41 22.08 80.22 43.14 23.59 79.31 41.96 22.84 79.77 42.55 2 0 7.59 -999 ? O4 MPD F4393 >GLU~C 42 21.40 77.36 47.78 21.78 76.19 49.44 21.59 76.77 48.61 2 0 10.92 -999 ? O4 MPD F4393 >VAL~C 43 17.72 81.71 49.01 17.99 83.02 50.74 17.85 82.37 49.88 3 0 7.31 -999 ? O4 MPD F4393 >GLU~C 44 16.60 84.23 43.42 17.79 85.20 42.00 17.20 84.72 42.71 2 0 4.79 -999 ? O4 MPD F4393 >ILE~C 45 16.24 78.77 44.06 16.88 77.82 43.31 16.56 78.29 43.69 3 0 9.32 -999 ? O4 MPD F4393 >TRP~C 46 15.98 77.17 49.08 13.41 74.20 49.35 14.69 75.69 49.22 3 0 13.22 -999 ? O4 MPD F4393 >THR~C 47 11.89 82.59 47.79 12.64 84.58 48.34 12.27 83.59 48.07 2 0 9.46 -999 ? C5 MPD F4393 >ASN~C 48 11.43 82.50 43.00 12.54 84.29 42.83 11.98 83.40 42.91 2 0 9.39 -999 ? C5 MPD F4393 >ARG~C 49 8.85 76.27 42.90 6.04 75.09 43.18 7.45 75.68 43.04 2 0 19.09 -999 ? O4 MPD F4393 >ILE~C 50 8.15 80.01 49.18 8.49 79.79 50.51 8.32 79.90 49.84 3 0 15.48 -999 ? O4 MPD F4393 >LYS~C 51 6.05 82.83 46.42 4.70 87.09 43.96 5.38 84.96 45.19 2 0 16.11 -999 ? C5 MPD F4393 >GLU~C 52 4.74 79.09 41.56 5.98 77.94 40.23 5.36 78.51 40.89 2 0 18.18 -999 ? O4 MPD F4393 >LEU~C 53 3.72 77.47 46.72 2.81 75.71 47.63 3.27 76.59 47.17 3 0 20.76 -999 ? O4 MPD F4393 >GLU~C 54 2.99 81.91 49.79 4.02 83.43 50.82 3.51 82.67 50.31 2 0 18.31 -999 ? C5 MPD F4393 >ASP~C 55 0.95 83.35 43.65 2.12 85.08 43.97 1.54 84.21 43.81 2 0 18.91 -999 ? C5 MPD F4393 >TRP~C 56 -2.35 77.18 41.82 -3.15 74.51 44.58 -2.75 75.84 43.20 3 0 26.14 -999 ? OXT ACT G1102 >LEU~C 57 -2.05 78.81 48.57 -1.22 76.96 49.47 -1.63 77.88 49.02 3 0 23.34 -999 ? OXT ACT G1102 >TRP~C 58 -1.61 83.08 50.26 -3.52 80.55 52.61 -2.57 81.82 51.43 3 0 23.79 -999 ? OXT ACT G1102 >GLY~C 59 -5.36 83.21 44.29 -5.40 82.44 44.43 -5.38 82.83 44.36 1 0 26.42 -999 ? O2 MPD F4392 >GLU~C 60 -4.98 78.62 40.32 -3.51 78.55 38.76 -4.24 78.58 39.54 2 0 26.33 -999 ? O2 MPD F4392 >SER.C 61 -6.46 77.04 44.35 -6.11 77.25 46.72 -6.29 77.15 45.54 2 0 22.61 -999 ? OXT ACT G1102 >PRO.C 62 -8.73 73.43 44.83 -8.97 75.55 45.39 -8.85 74.49 45.11 3 0 21.83 -999 ? OXT ACT G1102 >ILE.C 63 -8.28 76.62 50.14 -7.26 75.73 50.72 -7.77 76.17 50.43 3 0 18.61 -999 ? OXT ACT G1102 >ALA.C 64 -8.58 80.76 47.53 -7.98 81.05 46.19 -8.28 80.90 46.86 2 0 24.62 -999 ? OXT ACT G1102 >MET?D 2 27.80 64.57 62.69 23.70 63.87 61.46 25.75 64.22 62.07 2 0 8.20 -999 ? C5 MPD D4391 >THR~D 3 28.51 61.06 63.82 28.74 60.08 65.69 28.62 60.57 64.75 2 0 14.41 -999 ? C5 MPD D4391 >LYS~D 4 26.41 58.02 62.82 25.81 52.45 60.01 26.11 55.24 61.42 2 0 13.35 -999 ? C3 MPD G4392 >LYS~D 5 25.53 57.69 66.51 27.25 58.87 72.50 26.39 58.28 69.51 2 0 12.99 -999 ? O4 MPD D4392 >GLU~D 6 25.90 62.98 67.37 27.27 64.48 66.73 26.58 63.73 67.05 2 0 11.85 -999 ? C1 MPD D4391 >ARG~D 7 21.46 59.05 60.56 22.21 56.39 59.24 21.83 57.72 59.90 2 0 12.41 -999 ? C5 MPD D4391 >ILE~D 8 21.47 56.27 65.02 21.69 54.88 64.91 21.58 55.58 64.96 3 0 10.32 -999 ? O4 MPD D4392 >ALA~D 9 19.76 59.43 67.90 20.71 60.19 68.84 20.24 59.81 68.37 2 0 8.13 -999 ? C1 MPD D4391 >ILE~D 10 18.81 63.04 64.85 19.28 64.20 64.34 19.05 63.62 64.59 3 0 -4.37 -999 ? C5 MPD D4391s >GLN~D 11 17.47 58.97 61.65 18.19 57.45 60.37 17.83 58.21 61.01 2 0 9.67 -999 ? C5 MPD D4391 >ARG~D 12 17.84 55.36 68.62 16.53 53.27 70.51 17.19 54.32 69.56 2 0 -3.06 -999 ? O4 MPD D4392s >SER~D 13 13.84 61.04 68.46 14.18 63.37 69.17 14.01 62.20 68.81 2 0 3.93 -999 ? C1 MPD D4391 >MET?D 14 11.88 61.62 65.22 14.42 63.16 62.25 13.15 62.39 63.73 2 0 -3.82 -999 ? C5 MPD D4391s >ALA~D 15 10.47 58.06 65.37 11.33 56.76 65.46 10.90 57.41 65.42 2 0 8.67 -999 ? O2 MPD D4392 >GLU~D 16 10.70 58.37 70.69 9.82 56.72 71.70 10.26 57.54 71.19 2 0 4.85 -999 ? O2 MPD D4392 >GLU~D 17 8.69 63.83 67.79 9.18 65.90 67.44 8.94 64.87 67.61 2 0 5.01 -999 ? CM MPD D4391 >ALA~D 18 5.92 59.71 64.37 6.81 58.87 63.42 6.37 59.29 63.90 2 0 10.27 -999 ? O2 MPD D4391 >LEU~D 19 5.54 56.35 67.86 6.47 54.43 67.49 6.00 55.39 67.67 3 0 8.72 -999 ? O2 MPD D4392 >GLY~D 20 3.02 59.91 68.93 2.90 59.67 68.13 2.96 59.79 68.53 1 0 12.42 -999 ? O2 MPD D4392 >LYS~D 21 1.08 61.07 65.84 -0.39 65.74 64.31 0.34 63.40 65.07 2 0 12.72 -999 ? CH3 ACT G1102 >LEU~D 22 0.82 56.31 64.73 1.50 55.80 62.75 1.16 56.05 63.74 3 0 14.92 -999 ? O2 MPD D4392 >LYS~D 23 -1.17 56.97 68.63 3.70 54.50 71.87 1.26 55.74 70.25 2 0 8.85 -999 ? O2 MPD D4392 >ALA~D 24 -3.02 60.35 68.50 -2.44 61.72 67.94 -2.73 61.04 68.22 2 0 11.23 -999 ? CH3 ACT G1102 >ILE~D 25 -4.49 58.35 64.26 -4.29 58.23 62.81 -4.39 58.29 63.54 3 0 11.37 -999 ? CH3 ACT G1102 >ARG~D 26 -5.25 53.58 70.21 -2.64 54.98 71.26 -3.95 54.28 70.74 2 0 15.21 -999 ? O2 MPD D4392 >GLN~D 27 -5.60 58.79 71.94 -6.12 57.45 73.52 -5.86 58.12 72.73 2 0 12.68 -999 ? CH3 ACT G1102 >LEU.D 28 -9.89 60.53 66.71 -8.97 62.45 66.94 -9.43 61.49 66.82 3 0 5.19 -999 ? CH3 ACT G1102 >CYH.D 29 -11.83 56.20 67.19 -9.88 54.58 66.16 -10.85 55.39 66.68 2 0 10.33 -999 ? O ACT G1102 >GLY.D 30 -15.35 56.01 68.60 -14.89 56.66 68.56 -15.12 56.34 68.58 1 0 8.46 -999 ? O ACT G1102 >ALA.D 31 -15.42 59.71 69.61 -14.60 60.84 68.96 -15.01 60.28 69.28 2 0 4.70 -999 ? O ACT G1102 >GLU.D 32 -18.86 58.09 66.51 -16.94 58.48 65.54 -17.90 58.29 66.03 2 0 5.79 -999 ? O ACT G1102 >ASP.D 33 -22.65 59.84 71.81 -21.79 60.76 73.54 -22.22 60.30 72.67 2 0 11.39 -999 ? O ACT G1102 >SER.D 34 -23.00 55.98 68.89 -22.78 57.07 66.73 -22.89 56.52 67.81 2 0 10.70 -999 ? O ACT G1102 >SER.D 35 -19.71 54.11 69.46 -18.70 54.78 71.52 -19.21 54.45 70.49 2 0 11.69 -999 ? O ACT G1102 >ASP~D 36 -21.02 49.85 69.50 -20.76 49.59 67.42 -20.89 49.72 68.46 2 0 15.61 -999 ? O ACT G1102 >SER~D 37 -17.71 47.14 70.04 -19.28 45.48 69.19 -18.50 46.31 69.62 2 0 19.28 -999 ? O ACT G1102 >SER~D 38 -16.92 48.00 66.40 -18.52 49.62 65.52 -17.72 48.81 65.96 2 0 14.68 -999 ? O ACT G1102 >ASP~D 39 -15.85 52.38 68.14 -17.32 53.15 66.81 -16.59 52.77 67.47 2 0 11.06 -999 ? O ACT G1102 >MET?D 40 -13.18 49.31 70.18 -11.65 49.63 73.00 -12.42 49.47 71.59 2 0 16.36 -999 ? O ACT G1102 >GLN~D 41 -12.33 44.95 65.93 -13.41 43.88 64.46 -12.87 44.41 65.19 2 0 19.92 -999 ? O ACT G1102 >GLU~D 42 -12.48 50.83 64.03 -13.19 52.64 63.26 -12.83 51.74 63.65 2 0 11.37 -999 ? O ACT G1102 >VAL~D 43 -8.80 50.95 68.46 -9.22 52.02 70.34 -9.01 51.48 69.40 3 0 14.08 -999 ? O ACT G1102 >GLU~D 44 -8.59 46.20 70.63 -10.33 45.05 70.94 -9.46 45.63 70.79 2 0 19.99 -999 ? O ACT G1102 >ILE~D 45 -7.52 47.39 63.99 -8.16 46.99 62.75 -7.84 47.19 63.37 3 0 17.97 -999 ? O ACT G1102 >TRP~D 46 -7.16 52.75 64.51 -4.72 54.50 61.97 -5.94 53.62 63.24 3 0 13.45 -999 ? O ACT G1102 >THR~D 47 -2.90 49.40 68.68 -3.53 49.24 70.74 -3.21 49.32 69.71 2 0 16.39 -999 ? O2 MPD D4392 >ASN~D 48 -2.64 45.10 66.46 -1.60 43.46 65.57 -2.12 44.28 66.02 2 0 18.36 -999 ? O2 MPD D4392 >ARG~D 49 -0.06 47.93 60.52 1.74 47.53 57.97 0.84 47.73 59.24 2 0 19.20 -999 ? O2 MPD D4392 >ILE~D 50 0.73 51.63 66.84 0.42 52.94 67.28 0.58 52.29 67.06 3 0 13.20 -999 ? O2 MPD D4392 >LYS~D 51 2.87 47.89 68.29 4.35 43.61 71.35 3.61 45.75 69.82 2 0 12.27 -999 ? O2 MPD D4392 >GLU~D 52 4.19 44.92 62.87 2.89 44.19 61.32 3.54 44.55 62.09 2 0 17.37 -999 ? O2 MPD D4392 >LEU~D 53 5.15 50.44 63.56 6.06 52.03 62.35 5.61 51.23 62.96 3 0 12.26 -999 ? O2 MPD D4392 >GLU~D 54 7.14 51.25 69.71 6.09 52.51 71.05 6.61 51.88 70.38 2 0 6.55 -999 ? O2 MPD D4392 >ASP~D 55 7.86 45.32 68.16 6.62 45.25 69.91 7.24 45.29 69.04 2 0 9.97 -999 ? O2 MPD D4392 >TRP~D 56 11.39 46.09 61.59 12.05 49.75 60.39 11.72 47.92 60.99 3 0 12.85 -999 ? C3 MPD D4392 >LEU~D 57 10.95 51.49 65.75 10.23 53.04 64.49 10.59 52.26 65.12 3 0 8.19 -999 ? O2 MPD D4392 >TRP~D 58 10.57 51.09 70.48 12.23 54.32 68.96 11.40 52.70 69.72 3 0 -3.51 -999 ? O2 MPD D4392s >GLY~D 59 14.05 45.68 68.01 14.17 46.17 67.39 14.11 45.92 67.70 1 0 7.59 -999 ? C3 MPD D4392 >GLU~D 60 13.63 43.11 64.38 12.62 41.92 63.01 13.13 42.52 63.70 2 0 13.88 -999 ? C3 MPD D4392 >SER.D 61 15.34 48.50 62.44 14.98 50.47 63.76 15.16 49.48 63.10 2 0 9.42 -999 ? O4 MPD D4392 >PRO.D 62 17.42 50.42 59.19 17.81 50.03 61.35 17.61 50.23 60.27 3 0 12.13 -999 ? C5 MPD G4392 >ILE.D 63 17.11 53.82 64.38 16.14 54.74 63.75 16.63 54.28 64.07 3 0 9.36 -999 ? O4 MPD D4392 >ALA.D 64 17.41 49.73 66.97 16.88 48.37 66.62 17.14 49.05 66.80 2 0 7.11 -999 ? O4 MPD D4392 >THR~F 3 54.63 95.81 38.78 55.47 96.30 36.83 55.05 96.06 37.81 2 0 32.40 -999 ? C1 MPD F4393 >LYS~F 4 52.80 92.64 37.81 52.10 86.77 35.56 52.45 89.70 36.69 2 0 28.32 -999 ? C1 MPD F4393 >LYS~F 5 51.09 92.91 41.20 53.16 92.94 46.83 52.13 92.93 44.01 2 0 29.06 -999 ? C1 MPD F4393 >GLU~F 6 50.12 98.93 39.67 51.41 100.61 39.56 50.77 99.77 39.61 2 0 -29.70 -999 ? C1 MPD F4393s >ARG~F 7 48.28 93.27 34.39 49.21 90.36 33.95 48.74 91.82 34.17 2 0 -26.16 -999 ? C1 MPD F4393s >ILE~F 8 47.25 91.36 39.23 47.32 89.93 39.43 47.28 90.64 39.33 3 0 22.95 -999 ? C1 MPD F4393 >ALA~F 9 45.19 94.99 41.08 45.93 95.89 42.01 45.56 95.44 41.55 2 0 22.62 -999 ? C1 MPD F4393 >ILE~F 10 44.90 97.98 37.26 45.44 99.10 36.63 45.17 98.54 36.94 3 0 -23.79 -999 ? C1 MPD F4393s >GLN~F 11 44.16 93.30 34.76 45.17 91.60 34.03 44.67 92.45 34.39 2 0 22.58 -999 ? C1 MPD F4393 >ARG~F 12 42.96 91.34 42.17 41.30 89.59 44.09 42.13 90.47 43.13 2 0 16.62 -999 ? C1 MPD F4393 >SER~F 13 39.32 96.74 40.06 40.55 98.55 38.94 39.94 97.65 39.50 2 0 19.46 -999 ? C1 MPD F4393 >MET?F 14 38.01 96.61 36.46 41.23 97.44 33.75 39.62 97.02 35.10 2 0 21.16 -999 ? C1 MPD F4393 >ALA~F 15 36.54 93.10 37.03 37.26 91.87 37.60 36.90 92.49 37.31 2 0 14.17 -999 ? C1 MPD F4393 >GLU~F 16 35.65 94.67 42.05 34.60 93.26 43.27 35.12 93.96 42.66 2 0 11.18 -999 ? C1 MPD F4393 >GLU~F 17 34.42 99.15 37.64 35.13 101.11 37.00 34.77 100.13 37.32 2 0 17.44 -999 ? CM MPD F4393 >ALA~F 18 32.36 94.27 34.69 33.39 93.32 34.08 32.88 93.79 34.39 2 0 13.12 -999 ? CM MPD F4393 >LEU~F 19 31.08 91.74 38.68 31.98 89.78 39.02 31.53 90.76 38.85 3 0 8.42 -999 ? C1 MPD F4393 >GLY~F 20 28.49 95.42 38.28 28.57 95.04 37.55 28.53 95.23 37.92 1 0 8.78 -999 ? CM MPD F4393 >LYS~F 21 27.37 95.80 34.63 26.52 100.01 31.66 26.95 97.91 33.15 2 0 12.46 -999 ? C1 MPD F4392 >LEU~F 22 27.13 90.98 34.57 28.19 90.09 32.85 27.66 90.54 33.71 3 0 8.91 -999 ? CM MPD F4393 >LYS~F 23 24.41 92.62 37.76 28.20 90.93 42.57 26.31 91.78 40.17 2 0 4.60 -999 ? C1 MPD F4393 >ALA~F 24 22.88 95.82 36.33 23.70 96.97 35.69 23.29 96.40 36.01 2 0 9.81 -999 ? CM MPD F4393 >ILE~F 25 22.32 92.83 32.51 22.79 92.43 31.20 22.56 92.63 31.86 3 0 10.23 -999 ? CM MPD F4393 >ARG~F 26 20.79 88.91 38.87 19.04 89.50 41.31 19.92 89.21 40.09 2 0 -4.11 -999 ? C3 MPD F4393s >GLN~F 27 19.59 94.89 39.49 18.62 94.14 41.25 19.11 94.52 40.37 2 0 6.92 -999 ? O2 MPD F4393 >LEU.F 28 16.59 95.30 33.19 17.31 97.33 33.06 16.95 96.31 33.12 3 0 4.60 -999 ? C1 MPD F4392 >CYH.F 29 14.43 91.27 34.33 16.48 89.34 34.10 15.46 90.31 34.22 2 0 9.93 -999 ? O2 MPD F4392 >GLY.F 30 10.65 91.37 34.49 11.12 92.02 34.41 10.89 91.70 34.45 1 0 7.55 -999 ? O2 MPD F4392 >ALA.F 31 10.67 95.20 34.68 11.77 96.17 34.25 11.22 95.68 34.46 2 0 -3.11 -999 ? O2 MPD F4392s >GLU.F 32 8.30 93.51 30.22 10.03 92.47 30.87 9.16 92.99 30.55 2 0 5.95 -999 ? CM MPD F4392 >ASP.F 33 5.97 91.89 34.61 6.92 90.56 33.29 6.44 91.22 33.95 2 0 9.61 -999 ? CM MPD F4392 >ASP~F 39 9.79 84.66 33.49 10.87 82.86 33.18 10.33 83.76 33.34 2 0 15.55 -999 ? O2 MPD F4392 >MET?F 40 11.56 84.23 37.99 10.35 86.78 39.55 10.95 85.50 38.77 2 0 11.87 -999 ? C5 MPD F4393 >GLN~F 41 13.84 79.94 34.10 12.81 78.74 32.65 13.32 79.34 33.37 2 0 16.68 -999 ? O4 MPD F4393 >GLU~F 42 14.95 86.31 32.41 13.80 87.65 31.22 14.38 86.98 31.82 2 0 10.65 -999 ? CM MPD F4392 >VAL~F 43 16.37 86.07 36.94 15.56 87.64 38.25 15.97 86.86 37.60 3 0 8.43 -999 ? C3 MPD F4393 >GLU~F 44 15.96 81.97 40.04 14.39 80.58 40.27 15.17 81.27 40.15 2 0 10.11 -999 ? O4 MPD F4393 >ILE~F 45 18.98 82.08 33.77 18.58 81.47 32.53 18.78 81.77 33.15 3 0 11.86 -999 ? CM MPD F4393 >TRP~F 46 19.22 87.30 33.35 22.34 88.29 31.15 20.78 87.79 32.25 3 0 9.56 -999 ? CM MPD F4393 >THR~F 47 22.13 84.93 39.15 21.04 84.86 40.99 21.58 84.90 40.07 2 0 3.77 -999 ? C3 MPD F4393 >ASN~F 48 22.97 80.39 37.70 24.25 78.69 37.53 23.61 79.54 37.62 2 0 10.69 -999 ? O4 MPD F4393 >ARG~F 49 26.71 81.79 32.59 29.71 82.36 32.27 28.21 82.08 32.43 2 0 12.90 -999 ? CM MPD F4393 >ILE~F 50 26.19 87.04 37.78 25.73 88.31 37.88 25.96 87.68 37.83 3 0 4.56 -999 ? CM MPD F4393 >LYS~F 51 27.94 83.72 40.23 28.80 80.74 44.63 28.37 82.23 42.43 2 0 8.34 -999 ? C1 MPD F4393 >GLU~F 52 30.11 79.74 35.84 29.30 79.30 33.85 29.71 79.52 34.84 2 0 13.35 -999 ? C1 MPD F4393 >LEU~F 53 31.39 85.26 35.61 32.61 86.59 34.39 32.00 85.93 35.00 3 0 10.96 -999 ? C1 MPD F4393 >GLU~F 54 31.81 87.33 41.91 30.08 88.28 42.81 30.94 87.80 42.36 2 0 5.30 -999 ? C1 MPD F4393 >ASP~F 55 32.77 81.30 41.54 31.29 81.49 43.04 32.03 81.40 42.29 2 0 9.10 -999 ? C1 MPD F4393 >TRP~F 56 37.54 80.66 35.87 38.69 83.96 34.05 38.11 82.31 34.96 3 0 16.53 -999 ? C1 MPD F4393 >LEU~F 57 36.55 86.88 38.73 36.12 88.10 36.98 36.33 87.49 37.86 3 0 12.64 -999 ? C1 MPD F4393 >TRP~F 58 35.21 87.53 43.34 37.40 90.32 41.62 36.31 88.92 42.48 3 0 11.57 -999 ? C1 MPD F4393 >GLY~F 59 38.84 81.68 42.66 39.11 81.99 42.03 38.98 81.83 42.35 1 0 15.35 -999 ? C1 MPD F4393 >GLU~F 60 38.51 78.64 39.23 37.63 77.26 37.81 38.07 77.95 38.52 2 0 17.45 -999 ? C1 MPD F4393 >SER.F 61 41.35 83.15 37.11 40.82 85.40 37.78 41.09 84.27 37.45 2 0 17.03 -999 ? C1 MPD F4393 >PRO.F 62 44.32 84.37 34.18 44.09 84.47 36.42 44.20 84.42 35.30 3 0 21.17 -999 ? C1 MPD F4393 >ILE.F 63 42.97 88.87 38.34 42.19 89.66 37.36 42.58 89.26 37.85 3 0 18.57 -999 ? C1 MPD F4393 >ALA.F 64 42.56 85.43 41.74 41.97 84.00 41.60 42.26 84.72 41.67 2 0 17.66 -999 ? C1 MPD F4393 >THR~G 3 -19.92 62.26 61.75 -20.06 62.29 59.56 -19.99 62.28 60.65 2 0 8.07 -999 ? O ACT G1102 >LYS~G 4 -17.75 59.16 61.50 -17.24 52.91 62.33 -17.49 56.03 61.91 2 0 11.55 -999 ? O ACT G1102 >LYS~G 5 -16.90 60.19 57.94 -17.20 62.02 52.88 -17.05 61.10 55.41 2 0 12.30 -999 ? OXT ACT G1102 >GLU~G 6 -16.41 65.33 60.80 -17.95 66.86 61.08 -17.18 66.10 60.94 2 0 4.99 -999 ? OXT ACT G1102 >ARG~G 7 -14.00 59.12 64.18 -13.61 56.16 63.72 -13.81 57.64 63.95 2 0 -7.80 -999 ? O ACT G1102s >ILE~G 8 -12.98 58.36 58.63 -13.04 56.88 58.24 -13.01 57.62 58.44 3 0 9.31 -999 ? O ACT G1102 >ALA~G 9 -11.10 62.36 57.05 -11.98 63.44 56.34 -11.54 62.90 56.70 2 0 8.56 -999 ? OXT ACT G1102 >ILE~G 10 -10.06 64.57 61.27 -10.50 65.45 62.16 -10.28 65.01 61.72 3 0 -4.84 -999 ? OXT ACT G1102s >GLN~G 11 -8.97 59.39 62.64 -9.76 57.50 63.24 -9.37 58.45 62.94 2 0 8.13 -999 ? O ACT G1102 >ARG~G 12 -9.28 58.95 54.87 -8.18 57.48 52.32 -8.73 58.21 53.60 2 0 15.72 -999 ? OXT ACT G1102 >SER~G 13 -5.14 63.95 57.30 -6.11 65.47 58.95 -5.63 64.71 58.12 2 0 9.80 -999 ? OXT ACT G1102 >MET?G 14 -3.20 63.04 60.48 -5.80 63.21 63.91 -4.50 63.13 62.19 2 0 7.81 -999 ? CH3 ACT G1102 >ALA~G 15 -1.90 59.84 58.89 -2.73 58.70 58.30 -2.31 59.27 58.60 2 0 14.52 -999 ? CH3 ACT G1102 >GLU~G 16 -2.05 62.36 54.14 -1.24 61.27 52.54 -1.65 61.82 53.34 2 0 18.11 -999 ? OXT ACT G1102 >GLU~G 17 0.00 65.88 59.05 -0.63 67.60 60.23 -0.32 66.74 59.64 2 0 13.92 -999 ? CH3 ACT G1102 >ALA~G 18 2.77 60.70 60.47 1.85 59.59 61.02 2.31 60.14 60.75 2 0 14.20 -999 ? O2 MPD D4391 >LEU~G 19 3.02 59.22 55.90 2.06 57.38 55.32 2.54 58.30 55.61 3 0 16.66 -999 ? O2 MPD D4391 >GLY~G 20 5.71 62.74 56.46 5.78 62.17 57.07 5.75 62.45 56.76 1 0 11.84 -999 ? O4 MPD D4391 >LYS~G 21 7.62 62.32 59.75 9.36 65.74 63.17 8.49 64.03 61.46 2 0 4.76 -999 ? O2 MPD D4391 >LEU~G 22 7.71 57.56 58.63 6.96 56.22 60.23 7.34 56.89 59.43 3 0 12.68 -999 ? O2 MPD D4391 >LYS~G 23 9.81 59.97 55.33 4.89 59.29 51.37 7.35 59.63 53.35 2 0 17.16 -999 ? O4 MPD D4391 >ALA~G 24 11.72 62.76 57.11 11.09 63.77 58.15 11.40 63.26 57.63 2 0 7.05 -999 ? O4 MPD D4391 >ILE~G 25 12.99 58.92 59.94 12.76 58.14 61.10 12.88 58.53 60.52 3 0 8.96 -999 ? C5 MPD D4391 >ARG~G 26 12.77 56.88 52.59 13.64 57.89 49.80 13.20 57.39 51.19 2 0 11.56 -999 ? C5 MPD G4392 >GLN~G 27 14.22 62.83 53.20 14.77 62.56 51.18 14.49 62.70 52.19 2 0 12.61 -999 ? C5 MPD D4391 >LEU.G 28 18.33 61.78 58.66 17.81 63.82 59.26 18.07 62.80 58.96 3 0 5.87 -999 ? C5 MPD D4391 >CYH.G 29 20.15 58.07 56.23 18.10 56.16 56.23 19.13 57.11 56.23 2 0 11.11 -999 ? C5 MPD G4392 >GLY.G 30 23.81 58.49 55.39 23.38 59.05 55.78 23.59 58.77 55.58 1 0 12.69 -999 ? O4 MPD G4392 >ALA.G 31 23.83 62.16 56.50 22.92 62.87 57.53 23.38 62.51 57.01 2 0 9.51 -999 ? C5 MPD D4391 >GLU.G 32 27.17 59.24 59.47 25.25 58.44 59.15 26.21 58.84 59.31 2 0 12.81 -999 ? C5 MPD D4391 >SER~G 37 25.80 50.63 50.47 27.31 48.84 51.22 26.56 49.74 50.84 2 0 5.33 -999 ? C1 MPD G4392 >SER~G 38 24.78 50.49 54.11 26.47 51.81 55.20 25.63 51.15 54.65 2 0 9.29 -999 ? C3 MPD G4392 >ASP~G 39 24.07 55.13 52.77 25.27 56.01 54.29 24.67 55.57 53.53 2 0 10.61 -999 ? O4 MPD G4392 >MET?G 40 21.50 52.25 50.36 21.28 54.90 48.39 21.39 53.57 49.37 2 0 -5.81 -999 ? O4 MPD G4392s >GLN~G 41 20.59 47.30 54.19 21.77 45.90 55.29 21.18 46.60 54.74 2 0 7.29 -999 ? C3 MPD G4392 >GLU~G 42 20.67 52.28 56.98 21.25 54.01 58.07 20.96 53.15 57.53 2 0 11.12 -999 ? C5 MPD G4392 >VAL~G 43 17.30 53.65 52.58 17.76 55.36 51.32 17.53 54.50 51.95 3 0 7.45 -999 ? C5 MPD G4392 >GLU~G 44 15.51 48.37 49.86 16.63 46.86 48.88 16.07 47.62 49.37 2 0 3.82 -999 ? C5 MPD G4392 >ILE~G 45 15.44 48.95 55.63 16.06 48.18 56.67 15.75 48.56 56.15 3 0 8.77 -999 ? C5 MPD G4392 >TRP~G 46 15.53 53.97 57.21 13.12 54.28 60.31 14.32 54.13 58.76 3 0 13.06 -999 ? C5 MPD G4392 >THR~G 47 11.29 52.93 51.87 12.01 53.31 49.85 11.65 53.12 50.86 2 0 9.56 -999 ? C5 MPD G4392 >ASN~G 48 10.52 48.16 52.23 11.43 47.71 50.33 10.97 47.94 51.28 2 0 8.89 -999 ? C5 MPD G4392 >ARG~G 49 9.75 47.82 57.77 10.91 46.01 55.62 10.33 46.91 56.69 2 0 11.85 -999 ? C5 MPD G4392 >ILE~G 50 7.71 54.58 54.48 8.20 55.87 54.62 7.95 55.22 54.55 3 0 15.18 -999 ? C5 MPD G4392 >LYS~G 51 5.28 51.88 51.70 2.08 51.91 47.37 3.68 51.90 49.54 2 0 18.40 -999 ? C5 MPD G4392 >GLU~G 52 5.61 47.03 53.72 7.23 46.15 54.66 6.42 46.59 54.19 2 0 14.43 -999 ? C5 MPD G4392 >LEU~G 53 3.13 52.31 57.20 2.29 53.08 59.08 2.71 52.69 58.14 3 0 17.78 -999 ? O2 MPD D4392 >GLU~G 54 2.15 55.51 52.56 2.25 56.72 50.86 2.20 56.11 51.71 2 0 19.84 -999 ? C5 MPD G4392 >ASP~G 55 0.25 49.18 51.24 1.20 49.51 49.40 0.73 49.35 50.32 2 0 18.96 -999 ? C5 MPD G4392 >TRP~G 56 -2.64 47.42 57.87 -3.43 50.32 60.40 -3.04 48.87 59.13 3 0 19.79 -999 ? O ACT G1102 >LEU~G 57 -2.61 54.20 56.03 -1.60 55.11 57.74 -2.11 54.66 56.88 3 0 17.54 -999 ? O ACT G1102 >TRP~G 58 -2.24 55.45 51.39 -3.69 57.93 54.12 -2.96 56.69 52.75 3 0 18.46 -999 ? O ACT G1102 >GLY~G 59 -5.96 49.69 51.87 -6.03 49.87 52.64 -5.99 49.78 52.26 1 0 21.24 -999 ? O ACT G1102 >GLU~G 60 -5.53 45.69 56.42 -7.18 44.36 56.01 -6.35 45.03 56.22 2 0 22.71 -999 ? O ACT G1102 >SER.G 61 -6.83 49.99 58.12 -6.53 52.36 57.69 -6.68 51.18 57.91 2 0 15.85 -999 ? O ACT G1102 >PRO.G 62 -9.19 50.48 61.69 -9.33 51.09 59.55 -9.26 50.78 60.62 3 0 14.76 -999 ? O ACT G1102 >ILE.G 63 -8.65 55.80 58.18 -7.59 56.40 59.03 -8.12 56.10 58.60 3 0 12.01 -999 ? O ACT G1102 >ALA.G 64 -9.09 52.91 54.21 -8.67 51.44 53.99 -8.88 52.18 54.10 2 0 17.70 -999 ? O ACT G1102 >MET?H 1 7.47 35.76 28.89 11.47 36.08 27.48 9.47 35.92 28.19 2 0 -10.10 -999 ? O2 MPD H4392s >MET?H 2 8.20 34.26 32.34 12.24 35.45 33.28 10.22 34.86 32.81 2 0 -8.25 -999 ? O2 MPD H4392s >THR~H 3 5.97 32.88 35.01 5.53 30.81 34.65 5.75 31.85 34.83 2 0 14.41 -999 ? O2 MPD H4392 >LYS~H 4 7.18 33.43 38.57 6.43 35.13 44.52 6.81 34.28 41.54 2 0 18.53 -999 ? O2 MPD H4392 >LYS~H 5 8.19 29.73 38.53 7.14 23.44 37.81 7.67 26.58 38.17 2 0 16.28 -999 ? O2 MPD H4392 >GLU~H 6 9.18 29.47 33.39 8.16 29.93 31.62 8.67 29.70 32.51 2 0 11.65 -999 ? O2 MPD H4392 >ARG~H 7 12.21 35.82 39.21 10.72 36.46 41.83 11.46 36.14 40.52 2 0 14.06 -999 ? O2 MPD H4392 >ILE~H 8 11.77 31.09 41.19 11.35 31.07 42.61 11.56 31.08 41.90 3 0 12.90 -999 ? O2 MPD H4392 >ALA~H 9 14.25 28.74 38.09 13.51 27.99 37.03 13.88 28.37 37.56 2 0 8.96 -999 ? O2 MPD H4392 >ILE~H 10 15.88 32.39 35.32 15.76 33.11 34.12 15.82 32.75 34.72 3 0 4.80 -999 ? O2 MPD H4392 >GLN~H 11 16.05 34.86 40.17 14.89 35.76 41.71 15.47 35.31 40.94 2 0 11.26 -999 ? O4 MPD H4392 >ARG~H 12 15.23 27.32 42.16 16.10 25.08 44.11 15.66 26.20 43.13 2 0 12.74 -999 ? O4 MPD H4392 >SER~H 13 20.45 28.65 37.72 20.01 30.02 35.70 20.23 29.34 36.71 2 0 -2.69 -999 ? O4 MPD H4392s >MET?H 14 22.33 31.93 38.27 20.07 35.22 36.80 21.20 33.58 37.53 2 0 -4.64 -999 ? C5 MPD H4392s >ALA~H 15 22.84 31.03 41.95 21.74 30.67 43.00 22.29 30.85 42.47 2 0 8.33 -999 ? O4 MPD H4392 >GLU~H 16 22.97 25.88 40.58 23.53 24.52 42.08 23.25 25.20 41.33 2 0 9.91 -999 ? O4 MPD H4392 >GLU~H 17 26.05 29.98 36.44 25.85 30.80 34.49 25.95 30.39 35.46 2 0 -3.57 -999 ? O4 MPD H4392s >ALA~H 18 27.59 32.43 41.72 26.53 33.18 42.50 27.06 32.81 42.11 2 0 9.15 -999 ? O4 MPD H4392 >LEU~H 19 27.40 28.34 44.32 26.06 28.25 46.02 26.73 28.29 45.17 3 0 11.69 -999 ? O4 MPD H4392 >GLY~H 20 30.78 28.13 41.22 30.78 28.85 41.66 30.78 28.49 41.44 1 0 11.09 -999 ? O4 MPD H4392 >LYS~H 21 32.66 31.43 41.29 34.94 33.94 37.26 33.80 32.69 39.28 2 0 12.52 -999 ? C5 MPD H4392 >LEU~H 22 31.85 31.45 46.13 30.87 33.26 46.86 31.36 32.35 46.49 3 0 14.94 -999 ? O4 MPD H4392 >LYS~H 23 34.12 27.72 44.96 29.10 23.99 45.57 31.61 25.85 45.27 2 0 14.62 -999 ? O4 MPD H4392 >ALA~H 24 36.65 28.73 42.26 36.32 29.47 40.99 36.48 29.10 41.62 2 0 15.45 -999 ? O4 MPD H4392 >ILE~H 25 37.27 32.42 45.46 37.00 33.82 45.83 37.13 33.12 45.64 3 0 18.19 -999 ? C1 MPD G4392 >ARG~H 26 37.42 25.36 48.73 35.35 24.46 46.57 36.39 24.91 47.65 2 0 18.83 -999 ? O4 MPD H4392 >GLN~H 27 39.13 25.08 43.64 39.50 23.18 44.57 39.32 24.13 44.11 2 0 21.32 -999 ? O4 MPD H4392 >LEU.H 28 43.07 30.66 44.00 42.89 30.54 41.83 42.98 30.60 42.92 3 0 22.18 -999 ? C5 MPD H4392 >CYH.H 29 44.25 29.54 48.60 41.77 29.68 49.85 43.01 29.61 49.22 2 0 23.82 -999 ? C1 MPD G4392 >GLY.H 30 47.72 27.99 48.08 47.46 28.70 47.80 47.59 28.34 47.94 1 0 28.89 -999 ? O4 MPD H4392 >ALA.H 31 50.75 30.23 47.72 50.49 31.65 48.16 50.62 30.94 47.94 2 0 29.76 -999 ? C1 MPD G4392 >GLU.H 32 56.81 31.14 46.77 57.74 29.31 46.24 57.28 30.22 46.50 2 0 37.16 -999 ? C5 MPD H4392 >ASP.H 33 55.77 33.64 50.26 54.13 34.86 49.64 54.95 34.25 49.95 2 0 31.81 -999 ? C1 MPD G4392 >SER.H 34 52.49 31.28 53.00 50.66 30.75 51.51 51.58 31.02 52.25 2 0 30.54 -999 ? C1 MPD G4392 >SER~H 35 52.39 28.19 55.24 51.12 28.49 57.34 51.75 28.34 56.29 2 0 33.22 -999 ? C1 MPD G4392 >ASP~H 36 50.87 23.76 53.87 52.18 23.52 52.22 51.53 23.64 53.05 2 0 35.44 -999 ? O4 MPD H4392 >SER~H 37 48.48 25.23 57.42 49.71 26.13 59.37 49.09 25.68 58.39 2 0 34.04 -999 ? C1 MPD G4392 >SER~H 38 47.47 28.89 57.13 49.07 30.40 56.01 48.27 29.65 56.57 2 0 30.21 -999 ? C1 MPD G4392 >ASP~H 39 47.17 27.84 52.31 48.62 29.23 51.71 47.89 28.53 52.01 2 0 29.64 -999 ? C1 MPD G4392 >MET?H 40 44.45 25.19 54.64 44.87 21.15 55.92 44.66 23.17 55.28 2 0 32.52 -999 ? O4 MPD H4392 >GLN~H 41 42.26 28.50 59.40 43.09 29.85 60.81 42.68 29.18 60.11 2 0 27.72 -999 ? C1 MPD G4392 >GLU~H 42 43.37 31.40 54.16 44.37 32.58 52.80 43.87 31.99 53.48 2 0 24.47 -999 ? C1 MPD G4392 >VAL~H 43 40.12 26.75 52.57 40.88 25.19 51.22 40.50 25.97 51.90 3 0 25.54 -999 ? O4 MPD H4392 >GLU~H 44 39.59 23.83 56.91 41.18 23.60 58.33 40.39 23.71 57.62 2 0 29.69 -999 ? C1 MPD G4392 >ILE~H 45 37.85 30.41 56.57 38.33 31.54 57.35 38.09 30.98 56.96 3 0 22.08 -999 ? C1 MPD G4392 >TRP~H 46 38.71 30.91 51.25 36.60 33.92 49.82 37.65 32.42 50.54 3 0 19.04 -999 ? C1 MPD G4392 >THR~H 47 34.17 26.10 52.74 34.81 23.99 52.74 34.49 25.04 52.74 2 0 23.05 -999 ? O4 MPD H4392 >ASN~H 48 32.89 27.49 57.24 33.89 25.98 58.42 33.39 26.74 57.83 2 0 24.29 -999 ? C1 MPD G4392 >ARG~H 49 30.71 33.34 55.42 28.00 34.33 54.28 29.35 33.84 54.85 2 0 13.52 -999 ? C1 MPD G4392 >ILE~H 50 31.03 28.18 50.03 31.71 28.11 48.79 31.37 28.14 49.41 3 0 17.52 -999 ? O4 MPD H4392 >LYS~H 51 28.16 26.01 52.79 26.08 21.73 55.01 27.12 23.87 53.90 2 0 22.65 -999 ? O4 MPD H4392 >GLU~H 52 26.15 30.74 56.32 27.11 32.16 57.57 26.63 31.45 56.94 2 0 16.82 -999 ? C1 MPD G4392 >LEU~H 53 26.29 31.19 50.77 25.67 32.77 49.42 25.98 31.98 50.09 3 0 13.93 -999 ? CM MPD G4392 >GLU~H 54 25.80 26.21 48.22 26.16 24.40 47.17 25.98 25.31 47.69 2 0 14.63 -999 ? O4 MPD H4392 >ASP~H 55 22.83 25.86 54.20 23.95 24.00 54.24 23.39 24.93 54.22 2 0 20.83 -999 ? O4 MPD H4392 >TRP~H 56 19.35 32.38 53.98 19.32 34.40 50.61 19.34 33.39 52.30 3 0 13.05 -999 ? CM MPD G4392 >LEU~H 57 21.00 29.40 47.96 22.08 31.05 46.94 21.54 30.22 47.45 3 0 12.81 -999 ? O4 MPD H4392 >TRP~H 58 21.55 24.70 47.56 20.55 26.73 44.35 21.05 25.72 45.96 3 0 12.51 -999 ? O4 MPD H4392 >GLY~H 59 16.89 26.06 52.38 16.79 26.74 51.96 16.84 26.40 52.17 1 0 19.14 -999 ? O4 MPD H4392 >GLU~H 60 16.76 28.96 55.59 17.78 29.75 57.25 17.27 29.35 56.42 2 0 18.86 -999 ? CM MPD G4392 >SER.H 61 15.93 32.05 50.57 16.73 31.28 48.40 16.33 31.67 49.49 2 0 14.80 -999 ? O4 MPD H4392 >PRO.H 62 14.01 35.54 48.90 13.79 33.33 48.72 13.90 34.44 48.81 3 0 13.52 -999 ? CM MPD G4392 >ILE.H 63 15.45 31.19 44.68 16.61 31.82 44.13 16.03 31.51 44.41 3 0 11.57 -999 ? O4 MPD H4392 >ALA.H 64 14.31 27.74 47.99 14.48 27.70 49.54 14.39 27.72 48.76 2 0 17.10 -999 ? O4 MPD H4392 >SER.E -2 3.43 43.78 20.57 5.72 43.10 21.02 4.57 43.44 20.80 2 0 20.81 -999 ? O2 MPD H4392 >ASN.E -1 3.31 39.70 17.99 1.60 40.56 17.02 2.45 40.13 17.51 2 0 24.86 -999 ? O2 MPD H4392 >ALA.E 0 6.75 39.62 21.42 7.77 40.72 21.72 7.26 40.17 21.57 2 0 17.85 -999 ? O2 MPD H4392 >MET?E 1 6.60 37.15 24.37 7.91 33.16 25.52 7.26 35.16 24.94 2 0 13.37 -999 ? O2 MPD H4392 >MET?E 2 8.65 39.49 26.62 12.78 40.69 26.36 10.72 40.09 26.49 2 0 12.06 -999 ? C1 MPD H4392 >THR~E 3 7.41 42.68 28.36 6.37 42.10 30.20 6.89 42.39 29.28 2 0 16.71 -999 ? O2 MPD H4392 >LYS~E 4 9.26 45.97 28.65 9.20 52.26 28.15 9.23 49.11 28.40 2 0 22.26 -999 ? C1 MPD H4392 >LYS~E 5 9.44 45.47 32.44 7.34 44.40 38.38 8.39 44.94 35.41 2 0 16.80 -999 ? C5 MPD G4392 >GLU~E 6 9.55 40.08 32.00 8.43 38.64 30.93 8.99 39.36 31.46 2 0 13.02 -999 ? O2 MPD H4392 >ARG~E 7 14.79 45.83 27.21 14.02 48.78 26.65 14.40 47.30 26.93 2 0 17.30 -999 ? C1 MPD H4392 >ILE~E 8 13.80 47.51 32.00 13.60 48.93 32.07 13.70 48.22 32.04 3 0 16.24 -999 ? C1 MPD H4392 >ALA~E 9 14.99 43.81 34.54 13.96 42.89 35.06 14.47 43.35 34.80 2 0 12.13 -999 ? C1 MPD H4392 >ILE~E 10 16.81 40.92 31.06 16.57 39.84 30.25 16.69 40.38 30.66 3 0 8.01 -999 ? C1 MPD H4392 >GLN~E 11 18.53 45.71 29.13 17.92 47.45 28.09 18.23 46.58 28.61 2 0 14.44 -999 ? C1 MPD H4392 >ARG~E 12 16.41 47.66 36.38 17.15 49.30 38.93 16.78 48.48 37.65 2 0 9.18 -999 ? O4 MPD G4392 >SER~E 13 20.70 42.20 35.87 20.40 39.76 35.91 20.55 40.98 35.89 2 0 7.36 -999 ? C5 MPD H4392 >MET?E 14 23.40 42.41 33.12 21.63 41.53 29.36 22.51 41.97 31.24 2 0 8.01 -999 ? C1 MPD H4392 >ALA~E 15 24.47 45.85 34.36 23.51 47.10 34.51 23.99 46.48 34.44 2 0 11.55 -999 ? O2 MPD G4392 >GLU~E 16 23.21 44.32 39.34 23.69 45.76 40.82 23.45 45.04 40.08 2 0 5.33 -999 ? O2 MPD G4392 >GLU~E 17 26.17 39.72 35.77 25.71 37.84 34.83 25.94 38.78 35.30 2 0 5.50 -999 ? C5 MPD H4392 >ALA~E 18 29.20 44.68 34.00 28.45 45.73 33.12 28.83 45.20 33.56 2 0 13.70 -999 ? C5 MPD H4392 >LEU~E 19 28.73 47.14 38.11 27.83 49.12 38.10 28.28 48.13 38.10 3 0 9.41 -999 ? O2 MPD G4392 >GLY~E 20 31.23 43.44 38.88 31.47 43.88 38.18 31.35 43.66 38.53 1 0 11.09 -999 ? O2 MPD G4392 >LYS~E 21 33.75 43.15 36.05 35.73 38.76 33.83 34.74 40.96 34.94 2 0 13.94 -999 ? C5 MPD H4392 >LEU~E 22 34.01 48.04 36.15 33.53 48.97 34.22 33.77 48.50 35.19 3 0 15.09 -999 ? O2 MPD G4392 >LYS~E 23 35.20 46.42 40.18 29.65 47.90 42.75 32.42 47.16 41.47 2 0 7.12 -999 ? O2 MPD G4392 >ALA~E 24 37.20 43.20 39.56 36.76 42.01 38.61 36.98 42.61 39.09 2 0 15.96 -999 ? O2 MPD G4392 >ILE~E 25 39.26 46.27 36.34 39.29 46.76 35.03 39.27 46.51 35.69 3 0 18.92 -999 ? O2 MPD G4392 >ARG~E 26 37.94 50.01 42.58 38.30 49.57 45.60 38.12 49.79 44.09 2 0 14.73 -999 ? C1 MPD G4392 >GLN~E 27 38.98 43.99 43.72 39.13 44.72 45.68 39.05 44.36 44.70 2 0 15.07 -999 ? C1 MPD G4392 >LEU~E 28 44.24 43.58 39.22 43.52 41.54 38.88 43.88 42.56 39.05 3 0 21.81 -999 ? C1 MPD G4392 >CYH.E 29 45.75 47.71 41.01 43.94 49.62 40.19 44.84 48.67 40.60 2 0 21.50 -999 ? O2 MPD G4392 >GLY.E 30 49.22 47.28 42.48 48.78 46.65 42.22 49.00 46.97 42.35 1 0 25.60 -999 ? C1 MPD G4392 >ALA.E 31 49.07 43.49 42.47 48.06 42.58 41.74 48.56 43.03 42.11 2 0 24.80 -999 ? C1 MPD G4392 >GLU.E 32 53.08 45.84 39.59 51.23 46.90 39.63 52.15 46.37 39.61 2 0 28.26 -999 ? C1 MPD G4392 >ASP.E 33 53.37 46.85 44.21 54.64 48.22 43.25 54.00 47.53 43.73 2 0 30.83 -999 ? C1 MPD G4392 >SER.E 34 54.80 43.28 47.00 57.23 43.18 46.86 56.01 43.23 46.93 2 0 33.07 -999 ? C1 MPD G4392 >SER.E 35 54.88 46.50 49.12 54.99 48.67 48.08 54.93 47.59 48.60 2 0 30.83 -999 ? C1 MPD G4392 >ASP.E 36 51.80 48.53 52.14 51.94 46.52 52.87 51.87 47.52 52.51 2 0 28.07 -999 ? C1 MPD G4392 >SER.E 37 50.40 52.03 50.02 49.78 50.89 47.94 50.09 51.46 48.98 2 0 26.00 -999 ? C1 MPD G4392 >MET?E 40 45.84 54.72 46.43 44.05 52.37 48.38 44.94 53.55 47.40 2 0 20.84 -999 ? C1 MPD G4392 >GLN.E 41 46.24 59.26 42.11 44.50 60.31 42.83 45.37 59.79 42.47 2 0 25.25 -999 ? O2 MPD G4392 >GLU.E 42 45.96 52.86 39.22 47.30 51.29 38.74 46.63 52.07 38.98 2 0 25.35 -999 ? O2 MPD G4392 >VAL.E 43 42.52 52.83 42.87 42.56 51.46 44.58 42.54 52.14 43.72 3 0 19.82 -999 ? C1 MPD G4392 >GLU.E 44 40.50 58.38 44.60 41.53 60.18 44.97 41.02 59.28 44.79 2 0 22.56 -999 ? O2 MPD G4392 >ILE.E 45 41.75 56.90 38.79 42.64 57.47 37.79 42.19 57.18 38.29 3 0 22.82 -999 ? O2 MPD G4392 >TRP.E 46 41.62 51.69 38.41 39.79 50.73 35.06 40.71 51.21 36.74 3 0 20.12 -999 ? O2 MPD G4392 >THR.E 47 36.52 54.03 42.30 36.79 53.97 44.45 36.65 54.00 43.38 2 0 15.26 -999 ? O2 MPD G4392 >ASN.E 48 36.22 58.70 40.98 36.80 59.30 42.97 36.51 59.00 41.98 2 0 18.59 -999 ? O2 MPD G4392 >ARG.E 49 35.08 57.15 34.39 32.34 56.67 33.00 33.71 56.91 33.70 2 0 18.66 -999 ? O2 MPD G4392 >ILE.E 50 33.39 52.02 39.31 33.79 50.72 39.49 33.59 51.37 39.40 3 0 12.98 -999 ? O2 MPD G4392 >LYS.E 51 30.75 55.27 40.96 28.20 58.23 44.37 29.48 56.75 42.66 2 0 11.40 -999 ? O4 MPD G4392 >GLU.E 52 30.57 59.33 36.31 32.21 60.20 35.30 31.39 59.76 35.80 2 0 19.16 -999 ? O4 MPD G4392 >LEU.E 53 29.73 53.78 35.31 29.17 52.51 33.63 29.45 53.15 34.47 3 0 14.54 -999 ? O2 MPD G4392 >GLU.E 54 26.44 51.83 40.69 27.10 50.18 41.83 26.77 51.01 41.26 2 0 6.57 -999 ? O2 MPD G4392 >ASP.E 55 25.76 57.93 40.02 26.64 57.84 41.98 26.20 57.88 41.00 2 0 11.10 -999 ? O4 MPD G4392 >TRP.E 56 23.81 58.39 32.84 23.68 55.09 30.68 23.75 56.74 31.76 3 0 17.06 -999 ? O4 MPD G4392 >LEU.E 57 23.68 52.16 35.90 24.87 50.93 34.55 24.28 51.54 35.22 3 0 11.88 -999 ? O2 MPD G4392 >TRP.E 58 22.96 51.46 40.61 21.76 48.63 38.19 22.36 50.05 39.40 3 0 7.51 -999 ? O2 MPD G4392 >GLY.E 59 19.88 57.33 38.54 19.89 56.97 37.82 19.89 57.15 38.18 1 0 11.77 -999 ? O4 MPD G4392 >GLU.E 60 21.52 60.19 35.86 23.47 60.90 35.36 22.50 60.54 35.61 2 0 16.51 -999 ? O4 MPD G4392 >SER.E 61 19.96 55.76 32.38 20.03 53.50 33.24 20.00 54.63 32.81 2 0 14.44 -999 ? O4 MPD G4392 >PRO.E 62 18.53 54.47 28.49 17.77 54.47 30.56 18.15 54.47 29.53 3 0 18.51 -999 ? O4 MPD G4392 >ILE.E 63 17.99 50.09 32.86 19.16 49.34 32.32 18.58 49.71 32.59 3 0 14.63 -999 ? O2 MPD G4392 >ALA.E 64 16.95 53.58 36.09 17.47 55.03 36.23 17.21 54.30 36.16 2 0 12.84 -999 ? O4 MPD G4392