REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-AUG-06 2I7R COMPND CONSERVED DOMAIN PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; SOURCE 3 ORGANISM_TAXID: 1313; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21 MAGIC; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR N.E.C.DUKE,M.ZHOU,J.ABDULLAH,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 46 8 HET MSE A 114 8 HET MSE B 1 8 HET MSE B 46 8 HET MSE B 114 8 >MET?A 1 21.18 80.52 -16.17 18.20 79.00 -18.93 19.69 79.76 -17.55 2 0 1000.00 -999 ? >ASN^A 2 22.35 79.83 -11.83 23.21 78.82 -10.14 22.78 79.33 -10.99 2 0 1000.00 -999 ? >LEU^A 3 18.41 75.30 -11.52 16.68 74.14 -10.92 17.54 74.72 -11.22 3 0 1000.00 -999 ? >ASN^A 4 18.92 79.73 -7.69 20.74 80.73 -7.69 19.83 80.23 -7.69 2 0 1000.00 -999 ? >GLN^A 5 14.30 79.10 -4.22 13.62 81.08 -3.73 13.96 80.09 -3.97 2 0 1000.00 -999 ? >LEU^A 6 13.54 73.60 -5.51 12.38 71.85 -6.04 12.96 72.72 -5.78 3 0 1000.00 -999 ? >ASP^A 7 8.89 76.94 -3.98 9.90 78.77 -4.15 9.39 77.86 -4.07 2 0 1000.00 -999 ? >ILE^A 8 7.97 71.80 -1.55 8.28 70.82 -2.48 8.13 71.31 -2.01 3 0 1000.00 -999 ? >ILE^A 9 2.94 74.52 -3.00 3.12 75.80 -2.93 3.03 75.16 -2.96 3 0 1000.00 -999 ? >VAL.A 10 2.44 72.43 1.26 4.44 71.81 2.04 3.44 72.12 1.65 3 0 1000.00 -999 ? >SER.A 11 -0.48 73.19 3.66 -1.59 71.17 4.26 -1.04 72.18 3.96 2 0 1000.00 -999 ? >ASN~A 12 0.95 71.44 7.68 1.20 71.59 9.79 1.08 71.51 8.74 2 0 1000.00 -999 ? >VAL~A 13 4.77 74.39 6.66 5.46 76.15 5.62 5.12 75.27 6.14 3 0 1000.00 -999 ? >PRO~A 14 4.11 75.87 10.88 5.33 74.30 9.78 4.72 75.09 10.33 3 0 1000.00 -999 ? >GLN~A 15 4.22 68.05 10.91 5.04 67.99 12.91 4.63 68.02 11.91 2 0 1000.00 -999 ? >VAL~A 16 6.91 69.74 7.01 6.07 69.67 4.95 6.49 69.71 5.98 3 0 1000.00 -999 ? >CYH~A 17 9.71 72.14 8.10 11.16 74.36 8.94 10.43 73.25 8.52 2 0 1000.00 -999 ? >ALA~A 18 10.30 70.36 11.42 9.26 70.23 12.50 9.78 70.30 11.96 2 0 1000.00 -999 ? >ASP~A 19 9.27 66.35 8.84 7.63 65.79 10.05 8.45 66.07 9.44 2 0 1000.00 -999 ? >LEU~A 20 12.46 69.34 5.94 12.37 68.90 3.75 12.42 69.12 4.84 3 0 1000.00 -999 ? >GLU~A 21 14.25 71.89 10.26 13.84 73.34 11.75 14.04 72.61 11.00 2 0 1000.00 -999 ? >HIS~A 22 13.94 65.90 13.22 13.04 66.80 14.88 13.49 66.35 14.05 3 0 1000.00 -999 ? >ILE~A 23 15.07 64.40 6.74 14.24 63.80 5.91 14.66 64.10 6.32 3 0 1000.00 -999 ? >LEU~A 24 18.20 68.42 6.12 17.53 68.83 4.10 17.86 68.63 5.11 3 0 1000.00 -999 ? >ASP~A 25 21.28 66.46 10.20 22.33 66.46 11.99 21.81 66.46 11.10 2 0 1000.00 -999 ? >LYS.A 26 20.07 71.23 9.88 22.97 73.94 5.65 21.52 72.58 7.76 2 0 1000.00 -999 ? >LYS.A 27 17.66 73.92 10.92 15.86 72.77 16.07 16.76 73.35 13.49 2 0 1000.00 -999 ? >ALA.A 28 15.76 76.14 8.52 14.27 76.42 8.64 15.01 76.28 8.58 2 0 1000.00 -999 ? >ASP.A 29 18.03 80.08 6.63 19.53 79.03 5.64 18.78 79.55 6.13 2 0 1000.00 -999 ? >TYR^A 30 13.03 83.23 8.05 10.70 84.67 8.43 11.86 83.95 8.24 3 0 1000.00 -999 ? >ALA^A 31 10.63 79.88 9.09 10.69 78.51 9.78 10.66 79.20 9.43 2 0 1000.00 -999 ? >ASN^A 32 6.65 82.16 8.22 7.17 84.13 8.47 6.91 83.15 8.34 2 0 1000.00 -999 ? >ASP.A 33 2.34 80.46 10.36 2.23 80.47 12.47 2.29 80.47 11.42 2 0 1000.00 -999 ? >GLY.A 34 3.60 79.76 6.02 4.32 79.88 6.24 3.96 79.82 6.13 1 0 1000.00 -999 ? >PHE^A 35 8.68 81.40 3.44 10.92 81.89 1.76 9.80 81.65 2.60 3 0 1000.00 -999 ? >ALA^A 36 10.56 78.09 5.56 10.45 76.71 6.24 10.50 77.40 5.90 2 0 1000.00 -999 ? >GLN^A 37 15.85 80.00 3.08 16.69 81.98 3.23 16.27 80.99 3.15 2 0 1000.00 -999 ? >PHE^A 38 15.50 73.88 4.77 13.81 72.81 6.73 14.65 73.34 5.75 3 0 1000.00 -999 ? >THR^A 39 20.14 76.43 2.36 21.32 78.25 2.24 20.73 77.34 2.30 2 0 1000.00 -999 ? >ILE^A 40 20.73 72.00 0.73 19.86 70.90 0.91 20.30 71.45 0.82 3 0 1000.00 -999 ? >GLY.A 41 25.15 73.94 -0.13 24.43 74.43 -0.14 24.79 74.18 -0.13 1 0 1000.00 -999 ? >SER.A 42 24.69 76.04 -3.28 24.89 74.43 -5.09 24.79 75.24 -4.18 2 0 1000.00 -999 ? >HIS^A 43 19.54 74.12 -5.16 17.87 74.00 -6.43 18.70 74.06 -5.79 3 0 1000.00 -999 ? >CYH^A 44 17.92 76.83 -1.52 18.70 79.29 -0.66 18.31 78.06 -1.09 2 0 1000.00 -999 ? >LEU^A 45 15.01 73.40 -0.39 13.81 71.55 -0.61 14.41 72.47 -0.50 3 0 1000.00 -999 ? >MET?A 46 11.65 76.77 0.29 13.99 79.05 -0.35 12.82 77.91 -0.03 2 0 1000.00 -999 ? >LEU^A 47 8.28 74.69 3.07 9.27 72.82 3.48 8.77 73.75 3.28 3 0 1000.00 -999 ? >SER^A 48 5.45 77.72 1.05 4.67 79.55 -0.32 5.06 78.64 0.36 2 0 1000.00 -999 ? >GLN.A 49 -0.21 77.33 3.56 -1.22 78.25 5.20 -0.72 77.79 4.38 2 0 1000.00 -999 ? >ASN.A 50 1.53 81.92 -0.21 0.91 83.28 -1.75 1.22 82.60 -0.98 2 0 1000.00 -999 ? >HIS.A 51 -1.44 78.06 -3.88 -2.05 76.23 -3.07 -1.74 77.15 -3.48 3 0 1000.00 -999 ? >LEU.A 52 3.94 82.29 -5.99 5.40 83.91 -5.93 4.67 83.10 -5.96 3 0 1000.00 -999 ? >VAL.A 53 0.61 81.37 -8.96 2.25 81.03 -10.37 1.43 81.20 -9.67 3 0 1000.00 -999 ? >PRO.A 54 -3.22 80.90 -10.93 -1.92 79.64 -9.56 -2.57 80.27 -10.24 3 0 1000.00 -999 ? >LEU.A 55 0.19 75.49 -8.67 1.53 76.07 -7.01 0.86 75.78 -7.84 3 0 1000.00 -999 ? >GLU.A 56 -3.69 71.54 -7.83 -4.46 69.69 -8.58 -4.08 70.62 -8.21 2 0 1000.00 -999 ? >ASN.A 57 -0.76 71.16 -1.73 -1.57 72.87 -0.72 -1.16 72.02 -1.22 2 0 1000.00 -999 ? >PHE.A 58 4.91 68.11 -3.74 6.58 66.04 -4.70 5.74 67.07 -4.22 3 0 1000.00 -999 ? >GLN.A 59 -0.94 65.80 -4.66 -2.58 65.61 -6.02 -1.76 65.70 -5.34 2 0 1000.00 -999 ? >SER.A 60 4.34 63.28 -5.50 4.85 60.88 -5.14 4.59 62.08 -5.32 2 0 1000.00 -999 ? >GLY.A 61 6.70 62.82 -8.42 7.06 63.15 -7.81 6.88 62.98 -8.11 1 0 1000.00 -999 ? >ILE^A 62 10.17 65.82 -7.30 9.68 67.11 -6.78 9.93 66.46 -7.04 3 0 1000.00 -999 ? >ILE^A 63 14.12 61.90 -6.69 14.47 60.50 -6.61 14.30 61.20 -6.65 3 0 1000.00 -999 ? >ILE^A 64 15.12 66.62 -3.30 14.67 67.66 -2.52 14.90 67.14 -2.91 3 0 1000.00 -999 ? >HIS^A 65 19.10 63.16 -6.87 18.06 61.68 -7.93 18.58 62.42 -7.40 3 0 1000.00 -999 ? >ILE^A 66 21.25 66.12 -0.78 20.71 66.89 0.26 20.98 66.50 -0.26 3 0 1000.00 -999 ? >GLU^A 67 27.48 64.84 -4.22 28.54 65.39 -5.96 28.01 65.12 -5.09 2 0 1000.00 -999 ? >VAL.A 68 27.15 64.30 0.52 25.46 63.19 1.40 26.30 63.75 0.96 3 0 1000.00 -999 ? >GLU.A 69 32.13 65.29 1.94 34.18 65.16 1.21 33.16 65.22 1.57 2 0 1000.00 -999 ? >ASP~A 70 30.05 60.07 5.05 30.42 58.10 5.82 30.23 59.09 5.44 2 0 1000.00 -999 ? >VAL~A 71 26.28 58.24 2.55 25.51 57.70 0.55 25.90 57.97 1.55 3 0 1000.00 -999 ? >ASP~A 72 27.73 54.47 5.14 27.81 53.52 3.26 27.77 53.99 4.20 2 0 1000.00 -999 ? >GLN~A 73 27.98 59.49 9.81 27.78 57.96 11.39 27.88 58.73 10.60 2 0 1000.00 -999 ? >ASN~A 74 23.40 60.34 5.53 24.19 62.31 5.49 23.79 61.33 5.51 2 0 1000.00 -999 ? >TYR~A 75 21.91 53.76 5.98 20.32 51.48 5.91 21.12 52.62 5.94 3 0 1000.00 -999 ? >LYS~A 76 22.98 55.38 10.31 27.75 54.38 14.08 25.36 54.88 12.19 2 0 1000.00 -999 ? >ARG~A 77 22.21 62.64 10.89 20.33 63.18 8.47 21.27 62.91 9.68 2 0 1000.00 -999 ? >LEU~A 78 18.23 58.43 8.08 18.36 60.28 6.86 18.30 59.36 7.47 3 0 1000.00 -999 ? >ASN~A 79 18.85 53.54 10.66 18.66 52.45 8.85 18.76 53.00 9.76 2 0 1000.00 -999 ? >GLU~A 80 20.85 55.78 15.04 22.44 57.01 15.79 21.64 56.40 15.42 2 0 1000.00 -999 ? >LEU~A 81 15.87 59.75 12.78 16.53 61.73 13.31 16.20 60.74 13.05 3 0 1000.00 -999 ? >GLY~A 82 13.13 56.10 12.40 13.46 56.67 11.93 13.29 56.38 12.17 1 0 1000.00 -999 ? >ILE.A 83 13.91 58.68 8.37 13.09 59.82 8.33 13.50 59.25 8.35 3 0 1000.00 -999 ? >LYS.A 84 11.51 55.49 6.13 10.37 50.64 4.58 10.94 53.07 5.35 2 0 1000.00 -999 ? >VAL^A 85 14.41 54.28 4.02 16.51 53.90 4.52 15.46 54.09 4.27 3 0 1000.00 -999 ? >LEU^A 86 12.61 54.58 -0.42 10.66 55.55 -0.18 11.64 55.07 -0.30 3 0 1000.00 -999 ? >HIS^A 87 16.95 51.30 -3.27 17.58 49.81 -4.62 17.26 50.55 -3.94 3 0 1000.00 -999 ? >GLY^A 88 19.42 51.36 1.57 19.45 51.50 0.68 19.43 51.43 1.12 1 0 1000.00 -999 ? >PRO^A 89 23.48 52.85 2.75 22.33 52.18 0.92 22.90 52.51 1.83 3 0 1000.00 -999 ? >THR^A 90 23.67 50.91 -2.94 21.65 50.36 -3.53 22.66 50.64 -3.24 2 0 1000.00 -999 ? >VAL^A 91 26.32 51.66 -5.54 28.46 51.16 -5.39 27.39 51.41 -5.46 3 0 1000.00 -999 ? >THR.A 92 26.45 51.69 -9.31 25.89 53.64 -10.09 26.17 52.67 -9.70 2 0 1000.00 -999 ? >ASP.A 93 29.19 49.13 -12.45 31.12 48.35 -12.97 30.15 48.74 -12.71 2 0 1000.00 -999 ? >TRP.A 94 30.88 53.79 -15.09 27.52 51.79 -15.46 29.20 52.79 -15.27 3 0 1000.00 -999 ? >GLY.A 95 30.86 54.26 -7.95 30.20 54.49 -8.34 30.53 54.37 -8.14 1 0 1000.00 -999 ? >THR.A 96 27.69 56.26 -7.42 26.61 57.63 -8.67 27.15 56.94 -8.05 2 0 1000.00 -999 ? >GLU^A 97 26.88 54.37 -1.65 27.90 54.64 0.19 27.39 54.50 -0.73 2 0 1000.00 -999 ? >SER^A 98 22.99 56.44 -3.00 21.47 55.62 -4.69 22.23 56.03 -3.84 2 0 1000.00 -999 ? >LEU^A 99 21.03 56.67 1.09 20.34 56.26 3.10 20.69 56.47 2.09 3 0 1000.00 -999 ? >LEU^A 100 16.07 56.29 -2.11 16.40 57.12 -4.09 16.23 56.70 -3.10 3 0 1000.00 -999 ? >VAL^A 101 14.56 58.21 1.91 16.04 59.38 3.07 15.30 58.80 2.49 3 0 1000.00 -999 ? >GLN^A 102 8.36 58.71 2.62 7.95 59.08 0.54 8.16 58.89 1.58 2 0 1000.00 -999 ? >GLY.A 103 10.64 62.80 3.11 9.95 62.32 2.90 10.29 62.56 3.00 1 0 1000.00 -999 ? >PRO~A 104 8.90 66.41 5.05 8.20 64.40 4.30 8.55 65.41 4.68 3 0 1000.00 -999 ? >ALA~A 105 4.55 65.54 2.21 4.71 67.07 2.17 4.63 66.31 2.19 2 0 1000.00 -999 ? >GLY~A 106 5.29 63.05 -0.56 5.90 63.45 -0.17 5.59 63.25 -0.36 1 0 1000.00 -999 ? >LEU.A 107 9.66 65.42 -0.29 9.27 67.49 -0.55 9.47 66.45 -0.42 3 0 1000.00 -999 ? >VAL^A 108 11.66 61.72 -1.70 11.29 59.81 -2.86 11.47 60.76 -2.28 3 0 1000.00 -999 ? >LEU^A 109 15.60 63.23 0.37 14.48 64.90 1.31 15.04 64.07 0.84 3 0 1000.00 -999 ? >ASP^A 110 18.64 60.66 -3.76 20.36 59.52 -4.23 19.50 60.09 -3.99 2 0 1000.00 -999 ? >PHE^A 111 20.85 62.00 2.02 19.01 63.55 3.50 19.93 62.78 2.76 3 0 1000.00 -999 ? >TYR^A 112 23.99 61.50 -5.08 24.35 63.81 -6.60 24.17 62.65 -5.84 3 0 1000.00 -999 ? >ARG^A 113 30.30 58.92 -0.75 31.86 56.87 -2.43 31.08 57.90 -1.59 2 0 1000.00 -999 ? >MET?A 114 30.11 59.79 -6.83 27.82 62.11 -9.67 28.97 60.95 -8.25 2 0 1000.00 -999 ? >LYS.A 115 33.52 58.26 -7.92 35.05 55.97 -13.72 34.28 57.11 -10.82 2 0 1000.00 -999 ? >MET?B 1 25.68 68.70 1.66 22.39 67.72 4.27 24.03 68.21 2.97 2 0 1000.00 -999 ? >ASN^B 2 26.08 70.16 -2.69 25.88 71.65 -4.28 25.98 70.90 -3.49 2 0 1000.00 -999 ? >LEU^B 3 20.15 70.68 -2.86 18.09 70.38 -3.45 19.12 70.53 -3.15 3 0 1000.00 -999 ? >ASN^B 4 23.94 69.55 -7.33 24.76 67.60 -7.00 24.35 68.57 -7.16 2 0 1000.00 -999 ? >GLN^B 5 19.81 65.21 -10.46 20.61 63.28 -10.85 20.21 64.25 -10.65 2 0 1000.00 -999 ? >LEU^B 6 15.49 68.77 -9.26 13.51 69.28 -8.65 14.50 69.03 -8.95 3 0 1000.00 -999 ? >ASP^B 7 14.36 63.15 -10.57 16.33 62.47 -10.61 15.35 62.81 -10.59 2 0 1000.00 -999 ? >ILE^B 8 10.19 66.35 -13.06 9.69 67.30 -12.06 9.94 66.82 -12.56 3 0 1000.00 -999 ? >ILE^B 9 8.44 60.85 -11.63 9.26 60.50 -11.27 8.85 60.67 -11.45 3 0 1000.00 -999 ? >VAL.B 10 6.65 62.23 -15.89 7.70 63.98 -16.82 7.18 63.10 -16.35 3 0 1000.00 -999 ? >SER.B 11 4.89 59.97 -18.40 3.04 58.56 -18.13 3.97 59.27 -18.26 2 0 1000.00 -999 ? >ASN~B 12 4.87 61.98 -22.69 5.06 61.90 -24.88 4.97 61.94 -23.79 2 0 1000.00 -999 ? >VAL~B 13 9.65 62.20 -21.46 11.35 61.34 -20.32 10.50 61.77 -20.89 3 0 1000.00 -999 ? >PRO~B 14 10.16 60.74 -25.66 10.13 62.70 -24.53 10.15 61.72 -25.09 3 0 1000.00 -999 ? >GLN~B 15 5.17 66.51 -25.87 5.76 67.46 -27.74 5.47 66.98 -26.81 2 0 1000.00 -999 ? >VAL~B 16 8.11 67.06 -21.77 7.46 66.62 -19.67 7.78 66.84 -20.72 3 0 1000.00 -999 ? >CYH~B 17 11.79 67.30 -22.75 14.30 66.61 -23.65 13.05 66.96 -23.20 2 0 1000.00 -999 ? >ALA~B 18 11.01 69.08 -26.03 10.22 68.46 -27.25 10.61 68.77 -26.64 2 0 1000.00 -999 ? >ASP~B 19 7.41 71.09 -23.47 5.86 70.22 -24.68 6.64 70.66 -24.08 2 0 1000.00 -999 ? >LEU~B 20 11.95 71.26 -20.60 11.43 71.40 -18.54 11.69 71.33 -19.57 3 0 1000.00 -999 ? >GLU~B 21 15.13 70.54 -24.94 15.53 69.13 -26.44 15.33 69.84 -25.69 2 0 1000.00 -999 ? >HIS~B 22 10.78 74.71 -27.90 10.95 73.62 -29.69 10.86 74.17 -28.79 3 0 1000.00 -999 ? >ILE~B 23 10.38 76.57 -21.31 9.29 76.52 -20.41 9.83 76.55 -20.86 3 0 1000.00 -999 ? >LEU~B 24 15.50 75.77 -20.80 15.18 74.96 -18.82 15.34 75.37 -19.81 3 0 1000.00 -999 ? >ASP~B 25 16.30 79.35 -24.94 17.37 79.94 -26.68 16.83 79.65 -25.81 2 0 1000.00 -999 ? >LYS.B 26 18.59 75.02 -24.40 22.82 74.25 -20.50 20.71 74.64 -22.44 2 0 1000.00 -999 ? >LYS.B 27 18.84 71.41 -25.42 16.78 71.04 -30.67 17.81 71.23 -28.05 2 0 1000.00 -999 ? >ALA.B 28 18.92 68.43 -23.12 18.02 67.22 -23.22 18.47 67.82 -23.17 2 0 1000.00 -999 ? >ASP.B 29 23.19 67.02 -21.19 23.70 68.82 -20.27 23.44 67.92 -20.73 2 0 1000.00 -999 ? >TYR^B 30 21.74 61.40 -22.74 20.93 58.76 -23.09 21.34 60.08 -22.91 3 0 1000.00 -999 ? >ALA^B 31 17.69 62.21 -23.68 16.83 63.28 -24.33 17.26 62.75 -24.00 2 0 1000.00 -999 ? >ASN^B 32 17.03 57.58 -24.14 16.95 57.03 -22.06 16.99 57.30 -23.10 2 0 1000.00 -999 ? >ASP.B 33 12.19 56.30 -25.18 12.01 56.56 -27.28 12.10 56.43 -26.23 2 0 1000.00 -999 ? >GLY.B 34 12.50 57.41 -20.64 13.13 57.86 -20.87 12.81 57.64 -20.75 1 0 1000.00 -999 ? >PHE^B 35 17.31 59.71 -18.16 19.25 60.96 -16.54 18.28 60.33 -17.35 3 0 1000.00 -999 ? >ALA^B 36 16.41 63.37 -20.13 15.41 64.30 -20.87 15.91 63.83 -20.50 2 0 1000.00 -999 ? >GLN^B 37 21.56 65.75 -17.68 23.53 64.93 -17.81 22.55 65.35 -17.74 2 0 1000.00 -999 ? >PHE^B 38 17.16 70.00 -19.34 15.26 69.66 -21.38 16.21 69.83 -20.36 3 0 1000.00 -999 ? >THR^B 39 22.30 71.17 -16.95 24.42 70.61 -16.85 23.36 70.89 -16.90 2 0 1000.00 -999 ? >ILE.B 40 19.62 74.72 -15.31 18.26 74.95 -15.47 18.94 74.83 -15.39 3 0 1000.00 -999 ? >GLY.B 41 24.31 76.24 -14.55 24.14 75.39 -14.55 24.23 75.81 -14.55 1 0 1000.00 -999 ? >SER.B 42 25.64 74.27 -11.59 25.31 75.81 -9.72 25.47 75.04 -10.65 2 0 1000.00 -999 ? >HIS.B 43 22.31 73.68 -9.05 23.34 74.96 -7.72 22.83 74.32 -8.38 3 0 1000.00 -999 ? >CYH^B 44 20.89 69.38 -13.06 23.20 68.05 -14.06 22.04 68.71 -13.56 2 0 1000.00 -999 ? >LEU^B 45 16.44 69.93 -14.37 14.31 70.30 -14.18 15.38 70.11 -14.27 3 0 1000.00 -999 ? >MET?B 46 16.23 65.24 -14.95 19.54 65.06 -14.41 17.89 65.15 -14.68 2 0 1000.00 -999 ? >LEU^B 47 12.44 64.46 -17.76 11.77 66.48 -18.10 12.10 65.47 -17.93 3 0 1000.00 -999 ? >SER^B 48 12.37 60.35 -15.71 13.23 58.50 -14.51 12.80 59.42 -15.11 2 0 1000.00 -999 ? >GLN.B 49 8.31 56.69 -18.51 8.08 56.80 -20.64 8.19 56.74 -19.58 2 0 1000.00 -999 ? >ASN.B 50 12.39 54.52 -14.51 12.71 52.89 -13.15 12.55 53.70 -13.83 2 0 1000.00 -999 ? >HIS.B 51 7.64 55.36 -10.78 5.92 56.37 -11.45 6.78 55.87 -11.11 3 0 1000.00 -999 ? >LEU.B 52 14.54 55.76 -8.72 16.72 55.76 -8.78 15.63 55.76 -8.75 3 0 1000.00 -999 ? >VAL.B 53 11.41 54.10 -5.83 12.34 55.50 -4.36 11.88 54.80 -5.09 3 0 1000.00 -999 ? >PRO.B 54 7.87 52.83 -3.34 8.31 53.93 -5.30 8.09 53.38 -4.32 3 0 1000.00 -999 ? >LEU.B 55 6.88 58.41 -6.09 8.45 58.72 -7.58 7.67 58.57 -6.83 3 0 1000.00 -999 ? >GLU.B 56 1.23 60.97 -8.76 0.75 62.76 -7.56 0.99 61.86 -8.16 2 0 1000.00 -999 ? >ASN.B 57 3.41 60.84 -13.02 4.06 59.12 -14.15 3.74 59.98 -13.58 2 0 1000.00 -999 ? >PHE.B 58 5.55 66.90 -10.96 5.16 69.54 -10.03 5.36 68.22 -10.50 3 0 1000.00 -999 ? >GLN.B 59 -1.19 66.71 -10.06 -2.81 65.52 -9.34 -2.00 66.12 -9.70 2 0 1000.00 -999 ? >SER.B 60 1.71 70.09 -9.23 0.32 72.11 -9.36 1.01 71.10 -9.30 2 0 1000.00 -999 ? >GLY.B 61 3.09 72.05 -6.32 3.61 71.99 -6.87 3.35 72.02 -6.60 1 0 1000.00 -999 ? >ILE^B 62 7.77 72.09 -7.43 8.31 70.86 -7.99 8.04 71.47 -7.71 3 0 1000.00 -999 ? >ILE^B 63 7.98 77.68 -8.00 7.29 78.99 -8.07 7.64 78.34 -8.03 3 0 1000.00 -999 ? >ILE^B 64 11.99 74.97 -11.40 12.62 73.83 -10.93 12.31 74.40 -11.17 3 0 1000.00 -999 ? >HIS^B 65 12.52 80.17 -7.90 10.71 80.63 -6.94 11.61 80.40 -7.42 3 0 1000.00 -999 ? >ILE^B 66 15.99 79.41 -13.98 16.03 78.52 -14.97 16.01 78.97 -14.47 3 0 1000.00 -999 ? >GLU^B 67 19.60 84.65 -10.33 20.87 84.96 -8.63 20.24 84.80 -9.48 2 0 1000.00 -999 ? >VAL.B 68 19.17 84.90 -15.06 17.20 84.47 -15.94 18.19 84.69 -15.50 3 0 1000.00 -999 ? >GLU.B 69 23.17 86.90 -16.91 25.14 87.55 -17.13 24.15 87.22 -17.02 2 0 1000.00 -999 ? >ASP~B 70 18.52 89.84 -19.62 17.43 91.56 -20.32 17.98 90.70 -19.97 2 0 1000.00 -999 ? >VAL~B 71 14.50 88.58 -17.22 13.55 88.52 -15.21 14.02 88.55 -16.21 3 0 1000.00 -999 ? >ASP~B 72 12.87 92.47 -19.69 12.30 93.16 -17.79 12.59 92.81 -18.74 2 0 1000.00 -999 ? >GLN~B 73 16.73 88.30 -23.80 18.73 87.72 -23.24 17.73 88.01 -23.52 2 0 1000.00 -999 ? >ASN~B 74 13.77 85.17 -20.20 15.71 84.29 -20.15 14.74 84.73 -20.17 2 0 1000.00 -999 ? >TYR~B 75 8.27 89.20 -20.69 5.66 90.23 -20.78 6.96 89.71 -20.74 3 0 1000.00 -999 ? >LYS~B 76 9.97 88.59 -25.00 13.99 90.25 -29.41 11.98 89.42 -27.20 2 0 1000.00 -999 ? >ARG~B 77 14.41 82.72 -25.54 13.35 81.04 -23.16 13.88 81.88 -24.35 2 0 1000.00 -999 ? >LEU~B 78 8.59 83.15 -22.60 9.82 81.85 -21.36 9.20 82.50 -21.98 3 0 1000.00 -999 ? >ASN~B 79 5.76 87.19 -25.19 4.72 87.81 -23.44 5.24 87.50 -24.32 2 0 1000.00 -999 ? >GLU~B 80 8.66 85.37 -30.88 10.43 86.39 -31.44 9.54 85.88 -31.16 2 0 1000.00 -999 ? >LEU~B 81 7.92 80.46 -27.39 9.64 79.24 -27.73 8.78 79.85 -27.56 3 0 1000.00 -999 ? >GLY~B 82 3.47 81.60 -27.08 4.08 81.33 -26.59 3.78 81.46 -26.83 1 0 1000.00 -999 ? >ILE.B 83 5.75 79.72 -23.23 6.70 78.91 -23.14 6.22 79.31 -23.19 3 0 1000.00 -999 ? >LYS.B 84 1.78 80.88 -20.92 -2.64 81.83 -18.82 -0.43 81.36 -19.87 2 0 1000.00 -999 ? >VAL^B 85 3.15 83.61 -18.61 4.46 85.30 -19.16 3.81 84.45 -18.88 3 0 1000.00 -999 ? >LEU^B 86 1.88 82.29 -14.15 1.35 80.18 -14.66 1.61 81.23 -14.41 3 0 1000.00 -999 ? >HIS^B 87 2.53 86.25 -11.49 1.01 85.50 -10.24 1.77 85.87 -10.86 3 0 1000.00 -999 ? >GLY^B 88 4.74 89.21 -16.39 4.84 89.09 -15.51 4.79 89.15 -15.95 1 0 1000.00 -999 ? >PRO^B 89 8.64 91.01 -17.50 7.45 90.54 -15.66 8.04 90.78 -16.58 3 0 1000.00 -999 ? >THR^B 90 7.53 92.25 -11.73 5.94 90.99 -10.98 6.73 91.62 -11.36 2 0 1000.00 -999 ? >VAL^B 91 10.04 93.47 -9.14 11.19 95.35 -9.33 10.61 94.41 -9.24 3 0 1000.00 -999 ? >THR.B 92 10.11 93.55 -5.35 11.01 91.73 -4.60 10.56 92.64 -4.97 2 0 1000.00 -999 ? >ASP.B 93 10.48 97.33 -2.26 11.47 99.14 -1.79 10.97 98.23 -2.02 2 0 1000.00 -999 ? >TRP.B 94 14.60 95.08 0.57 10.79 94.12 0.86 12.69 94.60 0.72 3 0 1000.00 -999 ? >GLY.B 95 15.20 94.65 -6.58 14.86 94.04 -6.22 15.03 94.35 -6.40 1 0 1000.00 -999 ? >THR.B 96 14.23 90.98 -7.18 14.31 89.27 -5.90 14.27 90.12 -6.54 2 0 1000.00 -999 ? >GLU^B 97 12.37 91.86 -12.99 13.22 92.41 -14.84 12.79 92.14 -13.91 2 0 1000.00 -999 ? >SER^B 98 10.83 87.75 -11.56 9.15 87.42 -9.88 9.99 87.58 -10.72 2 0 1000.00 -999 ? >LEU^B 99 9.52 86.27 -15.73 8.87 86.06 -17.77 9.19 86.17 -16.75 3 0 1000.00 -999 ? >LEU^B 100 5.59 83.16 -12.50 6.19 82.98 -10.40 5.89 83.07 -11.45 3 0 1000.00 -999 ? >VAL^B 101 5.71 80.78 -16.49 7.61 81.00 -17.56 6.66 80.89 -17.02 3 0 1000.00 -999 ? >GLN^B 102 1.49 76.26 -17.46 1.53 75.57 -15.42 1.51 75.91 -16.44 2 0 1000.00 -999 ? >GLY.B 103 5.92 74.78 -17.88 5.11 74.66 -17.66 5.52 74.72 -17.77 1 0 1000.00 -999 ? >PRO~B 104 7.27 70.96 -19.60 5.31 71.91 -18.98 6.29 71.44 -19.29 3 0 1000.00 -999 ? >ALA~B 105 3.46 68.56 -16.96 4.68 67.60 -16.94 4.07 68.08 -16.95 2 0 1000.00 -999 ? >GLY~B 106 2.19 70.95 -14.24 2.95 71.03 -14.56 2.57 70.99 -14.40 1 0 1000.00 -999 ? >LEU.B 107 6.93 72.14 -14.54 8.35 70.58 -14.07 7.64 71.36 -14.31 3 0 1000.00 -999 ? >VAL^B 108 6.01 76.19 -12.91 4.43 77.34 -11.83 5.22 76.77 -12.37 3 0 1000.00 -999 ? >LEU^B 109 10.03 77.71 -14.92 10.18 75.79 -15.97 10.10 76.75 -15.45 3 0 1000.00 -999 ? >ASP^B 110 10.38 81.66 -10.91 10.95 83.67 -10.33 10.66 82.66 -10.62 2 0 1000.00 -999 ? >PHE^B 111 13.07 82.22 -16.66 12.65 79.92 -18.24 12.86 81.07 -17.45 3 0 1000.00 -999 ? >TYR^B 112 14.91 84.66 -9.58 16.77 83.24 -8.04 15.84 83.95 -8.81 3 0 1000.00 -999 ? >ARG^B 113 19.09 91.08 -13.51 17.57 93.37 -12.04 18.33 92.22 -12.77 2 0 1000.00 -999 ? >MET?B 114 18.14 89.93 -7.79 18.32 86.70 -4.97 18.23 88.32 -6.38 2 0 1000.00 -999 ? >LYS.B 115 19.40 93.45 -6.94 19.25 96.08 -1.08 19.33 94.76 -4.01 2 0 1000.00 -999 ?