REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 17-MAY-05 1ZPV COMPND ACT DOMAIN PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; SOURCE 3 ORGANISM_TAXID: 170187; SOURCE 4 STRAIN: TIGR4; SOURCE 5 GENE: SP0238; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR J.OSIPIUK,C.HATZOS,J.ABDULLAH,F.COLLART,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 44 8 HET MSE A 45 8 HET MSE B 1 8 HET MSE B 44 8 HET MSE B 45 8 HET MSE C 1 8 HET MSE C 44 8 HET MSE C 45 8 HET MSE C 85 8 HET K A 201 1 >ASN.A -2 32.53 24.40 -14.88 34.27 23.48 -14.10 33.40 23.94 -14.49 2 0 29.05 -999 ? K K A 201 >ALA.A -1 28.26 25.24 -15.52 26.91 24.59 -15.31 27.58 24.91 -15.42 2 0 30.07 -999 ? K K A 201 >MET?A 1 29.36 27.13 -12.41 30.01 26.92 -8.70 29.69 27.02 -10.56 2 0 22.72 -999 ? K K A 201 >LYS.A 2 32.72 28.27 -10.98 38.37 27.11 -13.45 35.54 27.69 -12.21 2 0 27.61 -999 ? K K A 201 >ALA.A 3 33.52 30.46 -8.00 32.24 30.35 -7.07 32.88 30.41 -7.54 2 0 19.82 -999 ? K K A 201 >ILE.A 4 37.22 32.78 -6.04 37.61 33.05 -6.82 37.41 32.92 -6.43 3 0 19.26 -999 ? K K A 201 >ILE.A 5 35.21 29.96 -1.38 34.24 29.05 -0.71 34.73 29.50 -1.05 3 0 14.83 -999 ? K K A 201 >THR.A 6 37.57 33.40 0.60 38.51 35.17 -0.09 38.04 34.29 0.25 2 0 13.48 -999 ? K K A 201 >VAL.A 7 37.75 32.60 4.31 37.15 30.61 5.08 37.45 31.61 4.69 3 0 10.09 -999 ? K K A 201 >VAL.A 8 39.22 34.97 6.90 39.90 36.93 6.10 39.56 35.95 6.50 3 0 9.05 -999 ? K K A 201 >GLY.A 9 39.37 34.39 10.61 40.15 34.53 10.34 39.76 34.46 10.47 1 0 7.55 -999 ? K K A 201 >LYS.A 10 41.61 34.45 13.64 42.39 38.30 17.90 42.00 36.38 15.77 2 0 12.01 -999 ? K K A 201 >ASP.A 11 40.93 30.21 15.76 41.89 28.62 16.78 41.41 29.42 16.27 2 0 13.47 -999 ? K K A 201 >LYS.A 12 42.77 28.08 12.07 45.14 27.38 15.81 43.96 27.73 13.94 2 0 16.35 -999 ? K K A 201 >SER.A 13 41.42 25.28 14.24 41.20 23.93 16.21 41.31 24.61 15.22 2 0 16.11 -999 ? K K A 201 >GLY~A 14 38.97 22.99 12.40 39.26 23.66 12.11 39.12 23.32 12.25 1 0 15.17 -999 ? K K A 201 >ILE~A 15 39.06 27.01 9.54 37.99 27.83 9.87 38.53 27.42 9.71 3 0 11.29 -999 ? K K A 201 >VAL~A 16 39.80 23.50 6.69 41.77 23.08 5.79 40.78 23.29 6.24 3 0 16.72 -999 ? K K A 201 >ALA~A 17 37.58 20.51 7.74 37.72 19.73 9.03 37.65 20.12 8.39 2 0 17.91 -999 ? K K A 201 >GLY~A 18 34.53 22.74 8.30 35.01 22.69 7.63 34.77 22.71 7.97 1 0 14.43 -999 ? K K A 201 >VAL~A 19 34.78 24.64 5.04 35.48 26.73 4.64 35.13 25.68 4.84 3 0 13.21 -999 ? K K A 201 >SER~A 20 35.81 21.64 2.86 37.36 20.12 4.05 36.59 20.88 3.45 2 0 18.86 -999 ? K K A 201 >GLY~A 21 32.96 19.61 4.43 32.92 20.37 4.07 32.94 19.99 4.25 1 0 18.48 -999 ? K K A 201 >LYS~A 22 30.49 22.39 3.68 25.52 24.28 4.79 28.01 23.34 4.23 2 0 15.62 -999 ? K K A 201 >ILE~A 23 33.18 22.92 -0.40 34.21 23.62 -1.06 33.69 23.27 -0.73 3 0 18.29 -999 ? K K A 201 >ALA~A 24 31.19 18.86 -0.23 32.00 17.83 0.53 31.60 18.34 0.15 2 0 21.84 -999 ? K K A 201 >GLU~A 25 26.06 19.73 3.28 25.51 21.28 4.60 25.78 20.50 3.94 2 0 18.16 -999 ? K K A 201 >LEU~A 26 27.09 23.02 -1.20 26.37 24.55 0.21 26.73 23.79 -0.49 3 0 18.53 -999 ? K K A 201 >GLY.A 27 27.94 19.03 -3.90 28.25 19.75 -3.77 28.09 19.39 -3.83 1 0 23.89 -999 ? K K A 201 >LEU.A 28 30.81 22.84 -4.73 29.23 24.36 -4.97 30.02 23.60 -4.85 3 0 21.18 -999 ? K K A 201 >ASN^A 29 34.28 19.92 -8.06 32.77 18.60 -8.79 33.53 19.26 -8.42 2 0 27.29 -999 ? K K A 201 >ILE^A 30 37.85 21.38 -3.73 38.24 21.75 -2.31 38.04 21.56 -3.02 3 0 21.84 -999 ? K K A 201 >ASP^A 31 38.96 23.60 -9.19 37.21 22.92 -10.13 38.08 23.26 -9.66 2 0 26.26 -999 ? K K A 201 >ASP^A 32 43.00 25.22 -6.81 45.11 25.07 -6.42 44.06 25.14 -6.61 2 0 25.07 -999 ? K K A 201 >ILE^A 33 42.06 24.20 -1.43 41.71 23.54 -0.44 41.88 23.87 -0.93 3 0 20.38 -999 ? K K A 201 >SER^A 34 45.24 27.24 -0.33 44.84 29.43 -1.20 45.04 28.33 -0.77 2 0 19.44 -999 ? K K A 201 >GLN^A 35 46.39 26.39 4.88 46.00 24.45 5.68 46.20 25.42 5.28 2 0 19.32 -999 ? K K A 201 >THR^A 36 47.89 30.89 4.82 48.72 32.12 3.18 48.30 31.50 4.00 2 0 19.11 -999 ? K K A 201 >VAL^A 37 48.59 32.22 8.34 49.18 31.61 10.41 48.89 31.92 9.38 3 0 17.46 -999 ? K K A 201 >LEU^A 38 47.95 36.47 6.67 48.38 37.60 4.88 48.17 37.03 5.78 3 0 17.04 -999 ? K K A 201 >ASP.A 39 49.14 39.56 10.51 49.39 40.92 12.08 49.26 40.24 11.29 2 0 17.71 -999 ? K K A 201 >GLU.A 40 48.16 38.63 15.44 49.22 37.09 16.49 48.69 37.86 15.96 2 0 17.65 -999 ? K K A 201 >TYR^A 41 43.99 37.92 10.97 43.62 40.19 12.54 43.81 39.06 11.75 3 0 11.85 -999 ? K K A 201 >PHE^A 42 43.79 29.67 9.20 43.76 27.35 7.57 43.77 28.51 8.38 3 0 14.47 -999 ? K K A 201 >THR^A 43 43.21 32.59 5.81 44.66 34.08 5.47 43.94 33.33 5.64 2 0 14.16 -999 ? K K A 201 >MET?A 44 41.90 30.17 3.21 39.63 26.80 4.26 40.76 28.48 3.74 2 0 14.36 -999 ? K K A 201 >MET?A 45 40.89 30.34 -0.45 42.52 34.16 -1.62 41.71 32.25 -1.04 2 0 17.05 -999 ? K K A 201 >ALA^A 46 39.26 27.68 -2.66 38.38 26.72 -1.87 38.82 27.20 -2.27 2 0 17.90 -999 ? K K A 201 >VAL^A 47 38.17 27.65 -6.30 39.09 28.34 -8.19 38.63 27.99 -7.24 3 0 21.80 -999 ? K K A 201 >VAL^A 48 35.04 25.51 -6.58 34.10 26.13 -4.70 34.57 25.82 -5.64 3 0 20.58 -999 ? K K A 201 >SER^A 49 32.83 24.37 -9.44 34.47 22.90 -10.51 33.65 23.64 -9.97 2 0 26.22 -999 ? K K A 201 >SER^A 50 29.79 22.34 -10.44 27.48 21.77 -9.86 28.64 22.05 -10.15 2 0 26.62 -999 ? K K A 201 >ASP.A 51 28.69 19.30 -14.01 30.63 18.74 -14.69 29.66 19.02 -14.35 2 0 31.92 -999 ? K K A 201 >GLU.A 52 23.93 20.11 -12.70 22.71 18.85 -11.53 23.32 19.48 -12.12 2 0 30.76 -999 ? K K A 201 >LYS.A 53 24.00 25.89 -12.55 23.88 28.41 -17.32 23.94 27.15 -14.94 2 0 31.33 -999 ? K K A 201 >GLN.A 54 25.88 25.59 -8.26 24.80 23.90 -7.55 25.34 24.74 -7.90 2 0 24.25 -999 ? K K A 201 >ASP~A 55 20.68 29.46 -6.39 19.72 31.18 -5.57 20.20 30.32 -5.98 2 0 22.03 -999 ? K K A 201 >PHE~A 56 26.65 32.51 -7.36 28.83 31.17 -8.54 27.74 31.84 -7.95 3 0 20.76 -999 ? K K A 201 >THR~A 57 22.02 34.06 -3.79 20.36 35.32 -4.28 21.19 34.69 -4.03 2 0 19.98 -999 ? K K A 201 >TYR~A 58 21.00 28.44 -1.42 21.16 26.35 0.40 21.08 27.39 -0.51 3 0 18.94 -999 ? K K A 201 >LEU~A 59 26.16 29.60 -2.98 26.24 27.65 -3.99 26.20 28.62 -3.48 3 0 18.21 -999 ? K K A 201 >ARG~A 60 26.81 37.15 -1.48 26.94 36.86 -4.57 26.88 37.01 -3.03 2 0 17.17 -999 ? K K A 201 >ASN~A 61 22.37 33.40 2.20 21.61 35.41 2.31 21.99 34.41 2.25 2 0 14.26 -999 ? K K A 201 >GLU~A 62 24.40 27.16 2.70 22.88 26.71 4.10 23.64 26.93 3.40 2 0 15.58 -999 ? K K A 201 >PHE~A 63 29.82 29.26 1.40 30.52 26.91 0.02 30.17 28.09 0.71 3 0 14.07 -999 ? K K A 201 >GLU~A 64 27.50 36.04 5.26 27.50 36.29 7.36 27.50 36.16 6.31 2 0 6.46 -999 ? K K A 201 >ALA~A 65 25.77 31.73 7.84 24.30 31.21 7.62 25.04 31.47 7.73 2 0 10.41 -999 ? K K A 201 >PHE~A 66 29.48 26.66 7.31 31.23 24.67 8.20 30.36 25.67 7.76 3 0 11.75 -999 ? K K A 201 >GLY~A 67 31.21 31.05 8.52 30.49 30.93 8.97 30.85 30.99 8.74 1 0 6.47 -999 ? K K A 201 >GLN~A 68 27.91 34.48 10.66 25.94 35.25 10.97 26.92 34.87 10.81 2 0 6.46 -999 ? K K A 201 >THR~A 69 29.10 29.21 13.19 28.18 27.72 11.88 28.64 28.47 12.54 2 0 9.72 -999 ? K K A 201 >LEU~A 70 33.58 28.22 11.87 33.28 26.09 11.48 33.43 27.16 11.67 3 0 9.48 -999 ? K K A 201 >ASN.A 71 34.46 32.56 15.23 33.11 32.21 16.83 33.78 32.39 16.03 2 0 6.74 -999 ? K K A 201 >VAL.A 72 35.07 33.32 10.36 35.81 31.27 9.88 35.44 32.30 10.12 3 0 5.58 -999 ? K K A 201 >LYS^A 73 34.02 35.57 7.50 32.24 39.38 4.93 33.13 37.47 6.22 2 0 7.39 -999 ? K K A 201 >ILE^A 74 32.73 32.23 4.28 32.92 30.77 4.25 32.82 31.50 4.26 3 0 9.06 -999 ? K K A 201 >ASN^A 75 33.62 36.56 0.50 33.08 37.55 -1.31 33.35 37.06 -0.41 2 0 13.14 -999 ? K K A 201 >ILE^A 76 30.97 32.47 -2.40 29.99 31.61 -2.84 30.48 32.04 -2.62 3 0 15.17 -999 ? K K A 201 >GLN^A 77 34.11 36.94 -7.05 32.87 38.66 -7.08 33.49 37.80 -7.07 2 0 18.97 -999 ? K K A 201 >SER^A 78 31.25 33.94 -9.16 29.94 33.56 -11.11 30.59 33.75 -10.14 2 0 23.18 -999 ? K K A 201 >ALA.A 79 34.04 33.38 -11.69 34.66 32.02 -12.00 34.35 32.70 -11.84 2 0 24.31 -999 ? K K A 201 >ALA~A 80 31.75 34.92 -14.32 30.25 34.83 -14.26 31.00 34.87 -14.29 2 0 26.15 -999 ? K K A 201 >ILE~A 81 33.43 38.66 -11.68 32.79 38.92 -11.15 33.11 38.79 -11.41 3 0 23.29 -999 ? K K A 201 >PHE~A 82 37.71 37.15 -12.76 37.87 38.00 -10.10 37.79 37.57 -11.43 3 0 23.87 -999 ? K K A 201 >GLU.A 83 37.01 33.92 -17.37 37.53 31.90 -17.10 37.27 32.91 -17.24 2 0 29.71 -999 ? K K A 201 >ALA.B -1 38.78 7.38 15.66 37.34 7.01 15.30 38.06 7.20 15.48 2 0 30.19 -999 ? K K A 201 >MET?B 1 40.78 7.31 12.44 41.13 7.99 8.86 40.95 7.65 10.65 2 0 30.06 -999 ? K K A 201 >LYS.B 2 43.51 9.65 11.25 46.65 14.45 13.82 45.08 12.05 12.54 2 0 26.47 -999 ? K K A 201 >ALA.B 3 45.71 9.31 8.18 44.99 8.33 7.22 45.35 8.82 7.70 2 0 31.31 -999 ? K K A 201 >ILE.B 4 49.62 11.25 6.11 50.54 12.50 6.42 50.08 11.87 6.27 3 0 30.95 -999 ? K K A 201 >ILE.B 5 45.99 11.09 1.51 44.75 10.70 0.87 45.37 10.90 1.19 3 0 30.71 -999 ? K K A 201 >THR.B 6 50.34 11.59 -0.31 52.39 11.46 0.41 51.37 11.53 0.05 2 0 34.13 -999 ? K K A 201 >VAL.B 7 49.86 12.22 -4.00 47.81 12.66 -4.69 48.83 12.44 -4.35 3 0 33.42 -999 ? K K A 201 >VAL.B 8 52.54 12.42 -6.69 54.60 12.02 -6.00 53.57 12.22 -6.34 3 0 37.09 -999 ? K K A 201 >GLY.B 9 52.19 12.78 -10.40 52.61 13.46 -10.09 52.40 13.12 -10.25 1 0 38.15 -999 ? K K A 201 >LYS.B 10 53.47 14.73 -13.38 57.13 11.17 -17.03 55.30 12.95 -15.21 2 0 45.76 -999 ? K K A 201 >ASP.B 11 49.92 16.65 -15.30 48.14 17.65 -15.77 49.03 17.15 -15.53 2 0 36.99 -999 ? K K A 201 >LYS.B 12 48.12 18.66 -11.43 48.79 23.96 -11.70 48.45 21.31 -11.56 2 0 31.36 -999 ? K K A 201 >SER.B 13 45.29 19.33 -13.90 44.14 19.43 -16.02 44.72 19.38 -14.96 2 0 34.74 -999 ? K K A 201 >GLY~B 14 42.16 17.99 -12.15 42.86 17.99 -11.75 42.51 17.99 -11.95 1 0 31.85 -999 ? K K A 201 >ILE~B 15 45.60 16.18 -9.26 45.71 14.85 -9.55 45.66 15.52 -9.40 3 0 32.72 -999 ? K K A 201 >VAL~B 16 42.85 18.41 -6.43 43.42 20.27 -5.45 43.13 19.34 -5.94 3 0 26.99 -999 ? K K A 201 >ALA~B 17 39.18 17.93 -7.47 38.49 18.49 -8.76 38.84 18.21 -8.11 2 0 28.05 -999 ? K K A 201 >GLY~B 18 39.67 14.21 -8.08 39.83 14.66 -7.40 39.75 14.43 -7.74 1 0 30.80 -999 ? K K A 201 >VAL~B 19 41.41 13.44 -4.82 43.55 13.02 -4.37 42.48 13.23 -4.59 3 0 30.27 -999 ? K K A 201 >SER~B 20 39.38 15.80 -2.54 38.75 17.85 -3.69 39.06 16.82 -3.12 2 0 25.13 -999 ? K K A 201 >GLY~B 21 36.26 14.41 -4.22 36.86 13.99 -3.84 36.56 14.20 -4.03 1 0 27.61 -999 ? K K A 201 >LYS~B 22 37.34 10.81 -3.54 36.67 5.63 -4.86 37.00 8.22 -4.20 2 0 35.38 -999 ? K K A 201 >ILE~B 23 39.03 12.86 0.57 40.14 13.38 1.33 39.59 13.12 0.95 3 0 26.84 -999 ? K K A 201 >ALA~B 24 34.54 13.12 0.50 34.02 14.38 -0.14 34.28 13.75 0.18 2 0 25.23 -999 ? K K A 201 >GLU~B 25 32.78 8.23 -3.10 33.94 7.05 -4.44 33.36 7.64 -3.77 2 0 33.70 -999 ? K K A 201 >LEU~B 26 36.09 7.59 1.31 37.08 6.12 -0.01 36.58 6.86 0.65 3 0 32.01 -999 ? K K A 201 >GLY.B 27 33.14 10.08 4.19 33.92 10.04 4.02 33.53 10.06 4.11 1 0 27.55 -999 ? K K A 201 >LEU.B 28 37.86 10.75 4.81 38.42 8.64 5.01 38.14 9.70 4.91 3 0 28.34 -999 ? K K A 201 >ASN^B 29 36.96 15.28 8.18 35.12 14.59 8.91 36.04 14.93 8.54 2 0 22.34 -999 ? K K A 201 >ILE^B 30 40.08 17.63 3.99 40.58 17.83 2.59 40.33 17.73 3.29 3 0 22.18 -999 ? K K A 201 >ASP^B 31 42.42 17.48 9.51 40.98 16.24 10.38 41.70 16.86 9.95 2 0 22.16 -999 ? K K A 201 >ASP^B 32 45.84 19.95 7.49 47.03 21.71 7.38 46.44 20.83 7.43 2 0 21.42 -999 ? K K A 201 >ILE^B 33 44.71 20.04 2.02 43.85 20.22 0.98 44.28 20.13 1.50 3 0 22.81 -999 ? K K A 201 >SER^B 34 49.04 21.25 1.03 51.33 21.92 1.40 50.18 21.59 1.21 2 0 26.20 -999 ? K K A 201 >GLN^B 35 47.91 20.89 -3.39 46.59 22.34 -2.56 47.25 21.61 -2.98 2 0 24.77 -999 ? K K A 201 >THR^B 36 53.65 21.84 -4.35 55.32 22.13 -3.00 54.49 21.98 -3.68 2 0 30.98 -999 ? K K A 201 >VAL^B 37 55.08 21.73 -7.88 54.77 22.83 -9.75 54.93 22.28 -8.81 3 0 33.80 -999 ? K K A 201 >LEU^B 38 58.37 18.83 -6.51 59.88 18.54 -5.00 59.12 18.68 -5.75 3 0 36.74 -999 ? K K A 201 >ASP.B 39 61.44 18.02 -10.47 62.70 17.43 -12.07 62.07 17.72 -11.27 2 0 43.16 -999 ? K K A 201 >GLU.B 40 58.95 15.53 -14.09 59.60 14.26 -15.68 59.28 14.90 -14.88 2 0 44.71 -999 ? K K A 201 >TYR^B 41 57.43 14.81 -10.38 58.97 12.88 -11.68 58.20 13.84 -11.03 3 0 41.35 -999 ? K K A 201 >PHE^B 42 50.70 17.17 -9.04 49.02 15.06 -8.47 49.86 16.11 -8.75 3 0 33.91 -999 ? K K A 201 >THR^B 43 52.59 16.78 -5.14 54.63 16.95 -4.52 53.61 16.87 -4.83 2 0 33.93 -999 ? K K A 201 >MET?B 44 49.87 17.10 -2.60 45.78 16.69 -4.07 47.82 16.89 -3.34 2 0 28.80 -999 ? K K A 201 >MET?B 45 49.31 15.95 0.88 53.32 14.98 1.94 51.32 15.47 1.41 2 0 31.74 -999 ? K K A 201 >ALA^B 46 46.22 15.79 3.07 44.94 15.56 2.24 45.58 15.67 2.65 2 0 26.33 -999 ? K K A 201 >VAL^B 47 45.60 14.80 6.67 46.73 15.20 8.47 46.17 15.00 7.57 3 0 26.01 -999 ? K K A 201 >VAL^B 48 42.22 13.13 6.93 42.27 12.04 4.99 42.25 12.58 5.96 3 0 26.62 -999 ? K K A 201 >SER^B 49 40.09 11.68 9.67 39.47 13.76 10.78 39.78 12.72 10.22 2 0 23.94 -999 ? K K A 201 >SER^B 50 36.78 10.08 10.58 35.23 8.28 10.07 36.00 9.18 10.32 2 0 28.48 -999 ? K K A 201 >ASP.B 51 33.63 10.26 14.27 34.15 12.25 14.76 33.89 11.26 14.51 2 0 24.57 -999 ? K K A 201 >GLU.B 52 32.23 6.68 11.59 30.31 5.90 11.40 31.27 6.29 11.49 2 0 30.71 -999 ? K K A 201 >LYS.B 53 36.90 3.05 12.46 35.27 1.22 16.63 36.08 2.13 14.55 2 0 35.80 -999 ? K K A 201 >GLN.B 54 37.98 5.07 8.32 36.03 4.96 7.48 37.00 5.02 7.90 2 0 32.10 -999 ? K K A 201 >ASP~B 55 38.71 -1.43 6.39 39.82 -3.04 5.59 39.26 -2.24 5.99 2 0 40.78 -999 ? K K A 201 >PHE~B 56 44.20 2.32 7.34 44.04 4.81 8.57 44.12 3.57 7.95 3 0 35.27 -999 ? K K A 201 >THR~B 57 43.34 -2.50 3.72 43.61 -4.59 4.25 43.48 -3.55 3.99 2 0 43.35 -999 ? K K A 201 >TYR~B 58 37.96 -0.60 1.34 36.23 0.76 -0.41 37.09 0.08 0.47 3 0 38.49 -999 ? K K A 201 >LEU~B 59 41.46 3.26 2.89 39.74 4.34 3.82 40.60 3.80 3.36 3 0 34.84 -999 ? K K A 201 >ARG~B 60 47.62 0.17 2.82 46.99 -2.75 3.75 47.30 -1.29 3.29 2 0 42.74 -999 ? K K A 201 >ASN~B 61 42.82 -1.77 -2.32 44.25 -3.36 -2.08 43.53 -2.56 -2.20 2 0 43.92 -999 ? K K A 201 >GLU~B 62 38.46 3.19 -2.81 37.36 2.10 -4.27 37.91 2.64 -3.54 2 0 38.35 -999 ? K K A 201 >PHE~B 63 42.90 6.77 -1.47 41.17 8.56 -0.17 42.04 7.67 -0.82 3 0 33.00 -999 ? K K A 201 >GLU~B 64 47.28 1.26 -6.09 49.12 2.34 -6.33 48.20 1.80 -6.21 2 0 42.23 -999 ? K K A 201 >ALA~B 65 43.07 2.14 -7.97 41.89 1.17 -7.75 42.48 1.65 -7.86 2 0 41.55 -999 ? K K A 201 >PHE~B 66 40.49 7.82 -7.23 39.64 10.34 -8.09 40.07 9.08 -7.66 3 0 34.54 -999 ? K K A 201 >GLY~B 67 45.14 7.15 -8.55 44.70 6.65 -9.02 44.92 6.90 -8.78 1 0 37.99 -999 ? K K A 201 >GLN~B 68 46.62 2.78 -10.78 46.26 0.70 -10.41 46.44 1.74 -10.59 2 0 44.43 -999 ? K K A 201 >THR~B 69 42.53 6.52 -13.22 40.83 6.28 -11.85 41.68 6.40 -12.54 2 0 39.35 -999 ? K K A 201 >LEU~B 70 43.90 10.86 -11.61 42.05 11.76 -10.95 42.98 11.31 -11.28 3 0 35.83 -999 ? K K A 201 >ASN.B 71 48.07 9.55 -15.02 47.30 8.33 -16.61 47.68 8.94 -15.81 2 0 42.76 -999 ? K K A 201 >VAL.B 72 48.99 9.70 -10.07 47.65 11.39 -9.52 48.32 10.54 -9.79 3 0 37.42 -999 ? K K A 201 >LYS^B 73 50.38 7.60 -7.20 51.59 3.25 -6.81 50.98 5.42 -7.01 2 0 42.77 -999 ? K K A 201 >ILE^B 74 46.76 8.03 -4.16 45.58 8.88 -4.21 46.17 8.45 -4.18 3 0 35.19 -999 ? K K A 201 >ASN^B 75 50.95 6.49 -0.26 51.54 4.88 1.13 51.25 5.69 0.44 2 0 38.59 -999 ? K K A 201 >ILE^B 76 45.85 6.30 2.49 44.57 5.96 2.93 45.21 6.13 2.71 3 0 34.29 -999 ? K K A 201 >GLN^B 77 51.50 5.94 4.64 53.33 7.01 4.58 52.41 6.47 4.61 2 0 37.01 -999 ? K K A 201 >SER^B 78 47.55 5.60 9.21 46.94 4.62 11.33 47.24 5.11 10.27 2 0 35.16 -999 ? K K A 201 >ALA.B 79 48.61 8.22 11.79 47.69 9.20 12.52 48.15 8.71 12.15 2 0 31.43 -999 ? K K A 201 >ALA~B 80 49.69 5.21 13.92 48.97 3.87 14.01 49.33 4.54 13.96 2 0 36.79 -999 ? K K A 201 >ILE~B 81 52.77 4.13 10.25 52.41 3.97 8.94 52.59 4.05 9.60 3 0 38.42 -999 ? K K A 201 >PHE~B 82 53.40 9.23 10.22 52.86 8.75 7.52 53.13 8.99 8.87 3 0 34.72 -999 ? K K A 201 >GLU~B 83 54.56 5.18 17.44 54.41 3.11 16.91 54.48 4.15 17.18 2 0 40.46 -999 ? K K A 201 >ASN.C -2 48.00 50.35 14.63 47.67 48.24 14.52 47.83 49.29 14.58 2 0 19.56 -999 ? K K A 201 >ALA.C -1 44.05 52.26 15.46 43.89 53.78 15.44 43.97 53.02 15.45 2 0 21.13 -999 ? K K A 201 >MET?C 1 43.09 50.41 12.27 43.57 49.74 8.69 43.33 50.08 10.48 2 0 17.66 -999 ? K K A 201 >LYS.C 2 43.77 46.86 11.07 48.16 44.84 12.04 45.97 45.85 11.55 2 0 17.96 -999 ? K K A 201 >ALA.C 3 42.34 45.10 8.02 41.87 46.18 7.02 42.11 45.64 7.52 2 0 14.43 -999 ? K K A 201 >ILE.C 4 42.17 40.70 6.20 42.20 40.28 7.01 42.19 40.49 6.61 3 0 11.89 -999 ? K K A 201 >ILE.C 5 43.71 43.89 1.43 44.00 45.23 0.78 43.85 44.56 1.11 3 0 17.69 -999 ? K K A 201 >THR.C 6 42.13 40.05 -0.50 40.64 38.98 0.66 41.38 39.51 0.08 2 0 14.13 -999 ? K K A 201 >VAL.C 7 42.70 40.17 -4.22 44.17 41.70 -4.90 43.44 40.94 -4.56 3 0 20.28 -999 ? K K A 201 >VAL.C 8 41.54 37.88 -7.06 40.06 36.29 -6.66 40.80 37.08 -6.86 3 0 20.51 -999 ? K K A 201 >GLY.C 9 42.17 38.20 -10.76 42.47 37.47 -10.49 42.32 37.83 -10.62 1 0 24.67 -999 ? K K A 201 >LYS.C 10 43.11 36.21 -13.87 40.49 33.49 -16.85 41.80 34.85 -15.36 2 0 29.93 -999 ? K K A 201 >ASP.C 11 46.84 38.22 -15.67 45.93 37.27 -17.33 46.39 37.74 -16.50 2 0 32.17 -999 ? K K A 201 >LYS.C 12 49.45 38.27 -11.97 54.29 36.45 -9.85 51.87 37.36 -10.91 2 0 30.89 -999 ? K K A 201 >SER.C 13 51.19 40.78 -14.24 52.08 41.87 -16.14 51.64 41.32 -15.19 2 0 34.65 -999 ? K K A 201 >GLY~C 14 51.55 44.11 -12.40 51.25 43.49 -12.04 51.40 43.80 -12.22 1 0 31.85 -999 ? K K A 201 >ILE~C 15 48.30 41.89 -9.43 47.07 42.52 -9.73 47.69 42.21 -9.58 3 0 26.95 -999 ? K K A 201 >VAL~C 16 51.68 43.01 -6.61 53.03 41.58 -5.75 52.36 42.29 -6.18 3 0 27.57 -999 ? K K A 201 >ALA~C 17 53.13 46.39 -7.62 53.92 46.70 -8.88 53.52 46.54 -8.25 2 0 31.61 -999 ? K K A 201 >GLY~C 18 49.71 48.00 -8.17 49.98 47.56 -7.47 49.84 47.78 -7.82 1 0 28.88 -999 ? K K A 201 >VAL~C 19 48.17 46.79 -4.91 46.77 45.13 -4.46 47.47 45.96 -4.69 3 0 24.32 -999 ? K K A 201 >SER~C 20 51.26 47.38 -2.68 53.34 46.83 -3.94 52.30 47.11 -3.31 2 0 28.25 -999 ? K K A 201 >GLY~C 21 51.63 50.84 -4.31 50.96 50.52 -3.92 51.30 50.68 -4.11 1 0 28.97 -999 ? K K A 201 >LYS~C 22 47.96 51.69 -3.58 43.83 54.86 -4.86 45.90 53.28 -4.22 2 0 27.32 -999 ? K K A 201 >ILE~C 23 48.75 49.15 0.54 48.66 47.89 1.21 48.70 48.52 0.88 3 0 23.09 -999 ? K K A 201 >ALA~C 24 51.36 52.89 0.49 52.73 52.69 -0.17 52.05 52.79 0.16 2 0 28.70 -999 ? K K A 201 >GLU~C 25 48.03 57.07 -3.03 46.32 56.61 -4.27 47.17 56.84 -3.65 2 0 29.29 -999 ? K K A 201 >LEU~C 26 45.76 54.25 1.27 43.95 54.13 -0.01 44.85 54.19 0.63 3 0 24.38 -999 ? K K A 201 >GLY.C 27 49.44 55.64 4.01 48.95 55.00 3.87 49.20 55.32 3.94 1 0 26.85 -999 ? K K A 201 >LEU.C 28 47.55 51.27 4.81 45.44 51.76 4.91 46.50 51.51 4.86 3 0 21.80 -999 ? K K A 201 >ASN^C 29 51.77 49.58 8.13 52.22 51.45 8.95 51.99 50.51 8.54 2 0 25.09 -999 ? K K A 201 >ILE^C 30 52.38 45.74 3.86 52.35 45.27 2.45 52.36 45.51 3.16 3 0 23.66 -999 ? K K A 201 >ASP^C 31 51.08 43.84 9.44 50.67 45.76 10.22 50.87 44.80 9.83 2 0 20.67 -999 ? K K A 201 >ASP^C 32 51.52 39.58 7.13 52.63 37.77 6.84 52.07 38.67 6.98 2 0 21.03 -999 ? K K A 201 >ILE^C 33 52.07 40.72 1.74 52.70 41.29 0.57 52.39 41.00 1.15 3 0 23.21 -999 ? K K A 201 >SER^C 34 51.13 36.45 0.64 50.93 34.04 1.07 51.03 35.25 0.86 2 0 21.69 -999 ? K K A 201 >GLN^C 35 51.41 37.76 -3.64 53.33 37.97 -2.71 52.37 37.86 -3.17 2 0 25.63 -999 ? K K A 201 >THR^C 36 49.37 32.35 -4.79 49.01 30.76 -3.37 49.19 31.56 -4.08 2 0 23.33 -999 ? K K A 201 >VAL^C 37 48.22 31.11 -8.14 49.09 30.85 -10.18 48.65 30.98 -9.16 3 0 27.18 -999 ? K K A 201 >LEU^C 38 44.12 29.99 -6.27 42.92 29.26 -4.61 43.52 29.63 -5.44 3 0 21.71 -999 ? K K A 201 >ASP.C 39 41.92 27.19 -10.10 40.93 26.28 -11.77 41.42 26.74 -10.94 2 0 27.11 -999 ? K K A 201 >GLU.C 40 41.02 30.07 -13.93 39.64 30.16 -15.55 40.33 30.11 -14.74 2 0 29.01 -999 ? K K A 201 >TYR^C 41 41.10 32.61 -10.71 38.84 31.76 -12.06 39.97 32.18 -11.39 3 0 24.80 -999 ? K K A 201 >PHE^C 42 48.13 36.69 -9.07 50.08 37.76 -7.34 49.11 37.23 -8.20 3 0 26.15 -999 ? K K A 201 >THR^C 43 45.47 35.76 -5.63 44.76 33.81 -5.06 45.12 34.78 -5.34 2 0 21.15 -999 ? K K A 201 >MET?C 44 47.09 37.78 -2.86 48.65 41.40 -4.58 47.87 39.59 -3.72 2 0 23.67 -999 ? K K A 201 >MET?C 45 46.24 38.64 0.68 43.56 35.50 1.79 44.90 37.07 1.23 2 0 15.13 -999 ? K K A 201 >ALA^C 46 47.62 41.38 2.90 48.06 42.60 2.11 47.84 41.99 2.51 2 0 19.51 -999 ? K K A 201 >VAL^C 47 47.13 42.47 6.47 46.91 41.34 8.38 47.02 41.90 7.43 3 0 16.33 -999 ? K K A 201 >VAL^C 48 47.42 46.22 6.70 46.37 46.59 4.76 46.90 46.41 5.73 3 0 18.67 -999 ? K K A 201 >SER^C 49 47.25 48.73 9.58 49.34 48.25 10.73 48.30 48.49 10.15 2 0 20.75 -999 ? K K A 201 >SER^C 50 47.38 52.40 10.46 46.70 54.65 9.79 47.04 53.53 10.12 2 0 23.26 -999 ? K K A 201 >ASP.C 51 49.28 55.04 14.08 50.84 53.71 14.56 50.06 54.38 14.32 2 0 25.47 -999 ? K K A 201 >GLU.C 52 46.56 57.84 11.16 47.30 59.77 11.54 46.93 58.81 11.35 2 0 27.68 -999 ? K K A 201 >LYS.C 53 41.35 55.45 12.49 40.48 52.26 16.64 40.92 53.85 14.56 2 0 18.40 -999 ? K K A 201 >GLN.C 54 42.49 53.96 8.18 43.33 55.77 7.48 42.91 54.86 7.83 2 0 22.61 -999 ? K K A 201 >ASP~C 55 36.48 56.46 6.44 34.50 56.43 5.75 35.49 56.45 6.09 2 0 20.89 -999 ? K K A 201 >PHE~C 56 37.01 49.80 7.24 39.39 48.88 8.43 38.20 49.34 7.83 3 0 14.65 -999 ? K K A 201 >THR~C 57 33.20 53.04 3.73 31.32 53.90 4.20 32.26 53.47 3.96 2 0 18.95 -999 ? K K A 201 >TYR~C 58 37.51 56.78 1.27 39.45 57.62 -0.54 38.48 57.20 0.37 3 0 24.40 -999 ? K K A 201 >LEU~C 59 39.17 51.72 2.87 40.83 52.71 3.95 40.00 52.22 3.41 3 0 19.38 -999 ? K K A 201 >ARG~C 60 32.90 47.62 1.61 32.42 48.99 4.34 32.66 48.30 2.98 2 0 14.48 -999 ? K K A 201 >ASN~C 61 34.13 53.20 -2.29 32.01 52.91 -2.08 33.07 53.05 -2.19 2 0 21.42 -999 ? K K A 201 >GLU~C 62 40.62 54.34 -2.80 40.53 56.04 -4.07 40.58 55.19 -3.44 2 0 26.44 -999 ? K K A 201 >PHE~C 63 41.45 48.92 -1.35 43.88 49.44 0.01 42.66 49.18 -0.67 3 0 20.57 -999 ? K K A 201 >GLU~C 64 34.70 47.83 -6.27 32.72 47.49 -5.60 33.71 47.66 -5.94 2 0 20.53 -999 ? K K A 201 >ALA~C 65 37.54 51.23 -7.87 37.29 52.70 -7.54 37.42 51.97 -7.70 2 0 25.67 -999 ? K K A 201 >PHE~C 66 43.78 50.63 -7.28 46.38 50.01 -8.17 45.08 50.32 -7.72 3 0 27.10 -999 ? K K A 201 >GLY~C 67 40.87 46.99 -8.46 40.68 47.63 -8.91 40.77 47.31 -8.69 1 0 24.34 -999 ? K K A 201 >GLN~C 68 36.38 47.86 -10.89 34.58 49.01 -10.81 35.48 48.43 -10.85 2 0 25.88 -999 ? K K A 201 >THR~C 69 41.67 49.60 -13.17 42.40 51.21 -11.93 42.04 50.40 -12.55 2 0 29.66 -999 ? K K A 201 >LEU~C 70 44.60 46.21 -11.64 46.48 47.28 -11.21 45.54 46.74 -11.43 3 0 28.61 -999 ? K K A 201 >ASN.C 71 41.26 43.34 -15.15 41.10 44.80 -16.72 41.18 44.07 -15.93 2 0 30.95 -999 ? K K A 201 >VAL.C 72 40.96 42.41 -10.24 43.11 42.78 -9.65 42.03 42.60 -9.95 3 0 24.57 -999 ? K K A 201 >LYS^C 73 38.47 42.16 -7.41 33.67 41.64 -5.63 36.07 41.90 -6.52 2 0 18.17 -999 ? K K A 201 >ILE^C 74 40.64 44.92 -4.18 41.95 45.55 -4.17 41.29 45.24 -4.17 3 0 20.29 -999 ? K K A 201 >ASN^C 75 37.31 41.70 -0.62 35.72 41.26 -2.05 36.52 41.48 -1.33 2 0 15.00 -999 ? K K A 201 >ILE^C 76 39.46 46.22 2.43 39.72 47.56 2.85 39.59 46.89 2.64 3 0 15.63 -999 ? K K A 201 >GLN^C 77 36.84 41.55 7.20 34.81 42.18 7.37 35.82 41.86 7.29 2 0 7.58 -999 ? K K A 201 >SER^C 78 38.23 45.49 9.17 37.84 46.83 11.12 38.04 46.16 10.15 2 0 11.73 -999 ? K K A 201 >ALA.C 79 39.86 43.18 11.74 41.33 43.27 12.14 40.60 43.23 11.94 2 0 11.32 -999 ? K K A 201 >ALA~C 80 37.48 44.66 14.38 36.85 46.07 14.35 37.16 45.37 14.37 2 0 10.89 -999 ? K K A 201 >ILE~C 81 34.29 41.85 11.97 34.22 41.65 10.71 34.26 41.75 11.34 3 0 5.60 -999 ? K K A 201 >PHE~C 82 38.00 38.53 12.55 37.50 38.29 9.81 37.75 38.41 11.18 3 0 5.86 -999 ? K K A 201 >GLU~C 83 40.08 42.16 16.95 41.65 40.87 17.60 40.86 41.52 17.28 2 0 11.90 -999 ? K K A 201 >ALA.C 84 34.92 43.18 19.15 34.18 44.18 18.27 34.55 43.68 18.71 2 0 10.22 -999 ? K K A 201 >MET?C 85 32.51 42.18 21.90 34.06 42.57 25.91 33.28 42.38 23.91 2 0 15.49 -999 ? K K A 201 >TYR.C 86 28.74 43.18 19.23 29.81 45.30 17.75 29.28 44.24 18.49 3 0 10.63 -999 ? K K A 201