REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 12-JAN-10 3LD7 COMPND LIN0431 PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 36-127; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LISTERIA INNOCUA; SOURCE 3 ORGANISM_TAXID: 1642; SOURCE 4 STRAIN: CLIP 11262/SEROVAR 6A; SOURCE 5 GENE: LIN0431; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) +MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET 21-23C AUTHOR S.VOROBIEV,Y.CHEN,D.LEE,D.J.PATEL,C.CICCOSANTI,S.SAHDEV, AUTHOR 2 T.B.ACTON,R.XIAO,J.K.EVERETT,G.T.MONTELIONE,J.F.HUNT, AUTHOR 3 L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 79 8 HET MSE A 101 8 HET MSE B 79 8 HET MSE B 101 8 HET MSE C 79 8 HET MSE C 101 8 >GLY.A 39 37.02 -3.58 21.86 37.29 -3.29 21.14 37.15 -3.43 21.50 1 0 1000.00 -999 ? >ASP.A 40 34.69 0.53 22.66 33.42 2.06 21.92 34.05 1.30 22.29 2 0 1000.00 -999 ? >GLU.A 41 38.79 1.75 18.24 39.26 1.88 16.18 39.03 1.82 17.21 2 0 1000.00 -999 ? >VAL^A 42 36.92 6.18 21.95 36.50 5.29 23.90 36.71 5.73 22.92 3 0 1000.00 -999 ? >VAL^A 43 37.77 9.88 21.79 38.10 10.81 19.83 37.94 10.34 20.81 3 0 1000.00 -999 ? >ALA^A 44 37.60 12.39 24.61 38.55 12.37 25.79 38.08 12.38 25.20 2 0 1000.00 -999 ? >ILE^A 45 34.82 15.88 22.83 35.17 16.03 21.46 34.99 15.96 22.15 3 0 1000.00 -999 ? >ILE^A 46 38.63 18.45 26.60 39.31 17.82 26.88 38.97 18.13 26.74 3 0 1000.00 -999 ? >SER^A 47 35.40 21.86 25.85 33.06 21.17 26.10 34.23 21.52 25.97 2 0 1000.00 -999 ? >GLN^A 48 36.57 27.05 28.82 38.37 28.23 28.70 37.47 27.64 28.76 2 0 1000.00 -999 ? >ASN.A 49 32.27 28.63 27.34 30.49 29.83 27.22 31.38 29.23 27.28 2 0 1000.00 -999 ? >GLY.A 50 31.01 24.67 24.62 31.74 24.99 24.65 31.37 24.83 24.63 1 0 1000.00 -999 ? >LYS^A 51 34.05 25.46 22.53 34.44 31.10 23.70 34.24 28.28 23.12 2 0 1000.00 -999 ? >VAL^A 52 36.27 22.44 21.88 35.80 20.58 20.84 36.04 21.51 21.36 3 0 1000.00 -999 ? >ILE^A 53 40.15 22.86 24.68 40.46 23.54 25.85 40.31 23.20 25.27 3 0 1000.00 -999 ? >ARG^A 54 44.34 19.45 22.72 46.14 17.29 23.98 45.24 18.37 23.35 2 0 1000.00 -999 ? >GLU^A 55 37.92 17.12 19.41 36.37 16.89 17.94 37.15 17.01 18.67 2 0 1000.00 -999 ? >ILE^A 56 42.46 13.45 23.58 43.52 13.83 24.51 42.99 13.64 24.04 3 0 1000.00 -999 ? >PRO^A 57 42.28 10.59 18.75 41.83 10.37 20.91 42.06 10.48 19.83 3 0 1000.00 -999 ? >LEU.A 58 41.23 7.46 25.10 40.79 9.09 26.45 41.01 8.28 25.77 3 0 1000.00 -999 ? >THR.A 59 42.44 4.12 22.47 40.79 2.85 21.96 41.62 3.48 22.22 2 0 1000.00 -999 ? >GLY.A 60 46.11 3.19 22.08 45.87 3.78 22.58 45.99 3.48 22.33 1 0 1000.00 -999 ? >HIS.A 61 47.29 8.44 25.18 48.57 9.85 26.05 47.93 9.15 25.62 3 0 1000.00 -999 ? >LYS.A 62 50.22 5.53 26.31 49.30 0.60 24.32 49.76 3.06 25.31 2 0 1000.00 -999 ? >GLY.A 63 52.09 7.82 28.64 51.25 7.74 28.71 51.67 7.78 28.68 1 0 1000.00 -999 ? >ASN^A 64 51.47 10.81 32.08 50.25 11.93 33.41 50.86 11.37 32.75 2 0 1000.00 -999 ? >GLU^A 65 49.38 15.62 27.33 47.79 16.14 26.05 48.59 15.88 26.69 2 0 1000.00 -999 ? >GLN^A 66 49.21 16.04 33.55 50.21 16.03 35.42 49.71 16.04 34.49 2 0 1000.00 -999 ? >PHE^A 67 45.58 19.76 28.30 43.07 18.62 27.75 44.33 19.19 28.02 3 0 1000.00 -999 ? >THR^A 68 45.67 23.34 31.83 46.48 24.32 33.57 46.07 23.83 32.70 2 0 1000.00 -999 ? >ILE^A 69 41.08 24.30 30.64 40.00 23.75 29.92 40.54 24.02 30.28 3 0 1000.00 -999 ? >LYS^A 70 42.59 28.57 31.92 47.12 28.95 34.29 44.85 28.76 33.11 2 0 1000.00 -999 ? >GLY.A 71 39.48 30.47 32.54 40.19 30.82 32.76 39.83 30.65 32.65 1 0 1000.00 -999 ? >LYS.A 72 38.49 33.88 33.46 36.99 35.71 28.65 37.74 34.79 31.05 2 0 1000.00 -999 ? >GLY.A 73 40.18 35.30 36.47 40.48 34.69 35.95 40.33 35.00 36.21 1 0 1000.00 -999 ? >ALA.A 74 42.19 32.66 38.26 42.60 32.91 39.71 42.39 32.78 38.99 2 0 1000.00 -999 ? >GLN.A 75 37.61 30.70 37.32 36.12 31.40 35.97 36.87 31.05 36.65 2 0 1000.00 -999 ? >TYR^A 76 43.77 26.05 37.64 44.45 24.83 40.04 44.11 25.44 38.84 3 0 1000.00 -999 ? >ASN^A 77 40.19 22.43 34.75 38.38 23.25 35.54 39.29 22.84 35.14 2 0 1000.00 -999 ? >LEU^A 78 45.48 20.55 36.35 47.56 20.10 36.04 46.52 20.32 36.19 3 0 1000.00 -999 ? >MET?A 79 43.54 17.92 32.82 40.49 19.18 32.48 42.02 18.55 32.65 2 0 1000.00 -999 ? >GLU^A 80 46.83 13.10 34.24 47.30 12.41 36.20 47.07 12.76 35.22 2 0 1000.00 -999 ? >VAL^A 81 45.38 11.82 30.28 44.69 11.93 28.23 45.04 11.88 29.26 3 0 1000.00 -999 ? >ASP^A 82 47.21 8.56 33.04 48.80 7.32 33.64 48.01 7.94 33.34 2 0 1000.00 -999 ? >GLY.A 83 47.05 5.74 29.19 46.62 6.49 29.22 46.83 6.11 29.20 1 0 1000.00 -999 ? >GLU.A 84 44.06 3.39 26.61 43.41 1.79 25.38 43.73 2.59 26.00 2 0 1000.00 -999 ? >ARG^A 85 42.21 4.94 33.90 44.15 5.35 36.26 43.18 5.15 35.08 2 0 1000.00 -999 ? >ILE^A 86 40.62 11.78 30.24 39.82 12.74 29.54 40.22 12.26 29.89 3 0 1000.00 -999 ? >ARG^A 87 42.66 12.15 37.62 44.97 11.44 39.48 43.82 11.80 38.55 2 0 1000.00 -999 ? >ILE^A 88 39.38 17.52 36.40 38.57 18.68 36.32 38.98 18.10 36.36 3 0 1000.00 -999 ? >LYS^A 89 43.54 16.10 38.20 49.76 15.12 38.97 46.65 15.61 38.58 2 0 1000.00 -999 ? >GLU^A 90 44.70 20.78 41.52 46.73 21.39 41.54 45.71 21.08 41.53 2 0 1000.00 -999 ? >ASP^A 91 40.03 22.44 38.88 38.23 21.70 39.67 39.13 22.07 39.27 2 0 1000.00 -999 ? >ASN.A 92 41.02 26.81 42.12 41.04 28.06 40.42 41.03 27.43 41.27 2 0 1000.00 -999 ? >SER.A 93 36.43 25.18 41.38 35.78 22.81 41.15 36.10 23.99 41.26 2 0 1000.00 -999 ? >PRO.A 94 32.88 27.15 42.90 34.56 25.91 43.73 33.72 26.53 43.31 3 0 1000.00 -999 ? >ASP.A 95 31.08 22.56 43.31 31.42 22.59 41.20 31.25 22.57 42.25 2 0 1000.00 -999 ? >GLN~A 96 36.69 20.78 44.90 38.42 20.97 43.69 37.55 20.88 44.29 2 0 1000.00 -999 ? >VAL~A 97 32.38 17.95 41.39 30.24 18.15 40.99 31.31 18.05 41.19 3 0 1000.00 -999 ? >GLY~A 98 34.42 17.23 38.28 34.68 17.17 39.07 34.55 17.20 38.67 1 0 1000.00 -999 ? >VAL~A 99 37.54 16.35 40.26 39.15 17.42 41.31 38.35 16.89 40.79 3 0 1000.00 -999 ? >LYS~A 100 35.47 14.00 42.44 33.61 17.26 47.56 34.54 15.63 45.00 2 0 1000.00 -999 ? >MET?A 101 34.15 12.22 39.36 31.35 14.29 36.91 32.75 13.25 38.13 2 0 1000.00 -999 ? >GLY~A 102 37.74 10.97 38.84 37.25 11.17 38.23 37.50 11.07 38.53 1 0 1000.00 -999 ? >TRP.A 103 41.72 7.66 37.86 44.23 9.57 35.49 42.98 8.62 36.67 3 0 1000.00 -999 ? >LYS.A 104 36.80 8.24 32.86 32.32 8.73 35.93 34.56 8.48 34.40 2 0 1000.00 -999 ? >SER.A 105 37.46 5.99 29.89 37.72 3.86 31.03 37.59 4.92 30.46 2 0 1000.00 -999 ? >LYS.A 106 34.24 4.56 28.46 34.88 -0.42 30.11 34.56 2.07 29.28 2 0 1000.00 -999 ? >ALA.A 107 31.84 5.66 25.72 31.38 4.79 24.55 31.61 5.23 25.14 2 0 1000.00 -999 ? >GLY.A 108 29.15 7.77 27.34 29.92 7.85 27.60 29.54 7.81 27.47 1 0 1000.00 -999 ? >ASP.A 109 32.74 8.34 30.62 32.71 6.43 31.53 32.73 7.39 31.07 2 0 1000.00 -999 ? >THR^A 110 31.40 12.56 31.09 29.28 12.97 30.85 30.34 12.76 30.97 2 0 1000.00 -999 ? >ILE^A 111 34.70 14.97 33.52 35.96 14.59 34.06 35.33 14.78 33.79 3 0 1000.00 -999 ? >VAL^A 112 31.74 18.33 34.23 29.74 18.85 34.73 30.74 18.59 34.48 3 0 1000.00 -999 ? >CYH^A 113 33.11 21.37 36.01 34.95 23.07 37.22 34.03 22.22 36.62 2 0 1000.00 -999 ? >LEU.A 114 28.73 23.38 36.49 26.90 23.83 35.46 27.82 23.60 35.98 3 0 1000.00 -999 ? >PRO.A 115 31.42 25.63 39.54 31.34 26.11 37.35 31.38 25.87 38.45 3 0 1000.00 -999 ? >HIS.A 116 36.37 26.47 36.53 37.40 26.90 38.32 36.88 26.68 37.43 3 0 1000.00 -999 ? >LYS.A 117 32.18 25.65 32.06 29.70 31.43 31.16 30.94 28.54 31.61 2 0 1000.00 -999 ? >VAL^A 118 34.46 22.71 31.35 36.61 22.51 31.76 35.53 22.61 31.56 3 0 1000.00 -999 ? >PHE^A 119 30.85 18.64 28.88 29.09 16.51 28.44 29.97 17.58 28.66 3 0 1000.00 -999 ? >VAL^A 120 34.56 16.24 28.90 36.47 15.46 29.65 35.51 15.85 29.28 3 0 1000.00 -999 ? >GLU^A 121 30.70 13.31 25.21 29.19 14.13 23.99 29.95 13.72 24.60 2 0 1000.00 -999 ? >ILE^A 122 34.47 9.31 26.71 35.66 8.58 27.24 35.07 8.94 26.98 3 0 1000.00 -999 ? >LYS^A 123 32.47 9.19 22.44 29.88 14.50 20.04 31.17 11.85 21.24 2 0 1000.00 -999 ? >SER^A 124 32.78 5.95 20.52 32.20 3.75 19.67 32.49 4.85 20.10 2 0 1000.00 -999 ? >THR.A 125 34.10 6.39 16.98 36.22 6.67 17.12 35.16 6.53 17.05 2 0 1000.00 -999 ? >ASP.B 40 22.52 39.12 -9.94 23.07 39.49 -7.92 22.79 39.30 -8.93 2 0 1000.00 -999 ? >VAL^B 42 27.66 37.09 -6.32 25.74 36.11 -5.86 26.70 36.60 -6.09 3 0 1000.00 -999 ? >VAL^B 43 30.61 36.47 -4.04 31.63 38.35 -4.47 31.12 37.41 -4.25 3 0 1000.00 -999 ? >ALA^B 44 30.87 34.78 -0.65 30.92 33.28 -0.47 30.90 34.03 -0.56 2 0 1000.00 -999 ? >ILE^B 45 32.45 38.44 2.08 33.47 39.13 1.33 32.96 38.78 1.70 3 0 1000.00 -999 ? >ILE^B 46 34.65 33.52 4.51 34.53 32.05 4.54 34.59 32.78 4.53 3 0 1000.00 -999 ? >SER^B 47 35.11 36.56 8.02 34.25 38.73 7.34 34.68 37.64 7.68 2 0 1000.00 -999 ? >GLN^B 48 38.08 33.35 12.25 39.79 32.12 11.96 38.93 32.74 12.11 2 0 1000.00 -999 ? >ASN.B 49 37.92 37.05 15.11 38.15 38.07 16.97 38.04 37.56 16.04 2 0 1000.00 -999 ? >GLY.B 50 35.54 40.30 12.21 36.12 39.83 11.97 35.83 40.06 12.09 1 0 1000.00 -999 ? >LYS^B 51 38.43 39.97 9.73 43.60 40.11 8.02 41.02 40.04 8.88 2 0 1000.00 -999 ? >VAL^B 52 37.77 39.00 6.10 36.85 39.88 4.35 37.31 39.44 5.23 3 0 1000.00 -999 ? >ILE^B 53 39.79 34.68 6.49 39.37 33.95 7.65 39.58 34.31 7.07 3 0 1000.00 -999 ? >ARG^B 54 39.97 31.92 1.69 39.20 29.74 -0.36 39.59 30.83 0.67 2 0 1000.00 -999 ? >ILE^B 56 34.65 32.05 -2.38 35.07 30.68 -1.98 34.86 31.36 -2.18 3 0 1000.00 -999 ? >PRO^B 57 35.33 34.79 -7.20 33.71 34.03 -5.87 34.52 34.41 -6.53 3 0 1000.00 -999 ? >LEU.B 58 28.99 31.94 -5.60 29.05 31.29 -3.56 29.02 31.62 -4.58 3 0 1000.00 -999 ? >THR.B 59 28.69 32.76 -9.90 27.36 34.36 -10.46 28.03 33.56 -10.18 2 0 1000.00 -999 ? >GLY.B 60 30.18 30.58 -12.62 30.21 30.33 -11.87 30.19 30.45 -12.25 1 0 1000.00 -999 ? >HIS.B 61 33.07 27.46 -8.06 34.04 25.94 -7.00 33.56 26.70 -7.53 3 0 1000.00 -999 ? >LYS.B 62 31.61 24.66 -11.36 30.04 26.14 -16.84 30.82 25.40 -14.10 2 0 1000.00 -999 ? >GLY.B 63 33.90 22.75 -9.00 33.31 23.16 -8.67 33.60 22.95 -8.84 1 0 1000.00 -999 ? >ASN^B 64 33.41 20.12 -5.16 32.83 19.83 -3.15 33.12 19.98 -4.16 2 0 1000.00 -999 ? >GLU^B 65 37.68 25.23 -2.28 38.14 27.30 -2.41 37.91 26.27 -2.35 2 0 1000.00 -999 ? >GLN^B 66 34.79 20.33 0.51 34.38 18.27 0.78 34.59 19.30 0.64 2 0 1000.00 -999 ? >PHE^B 67 38.01 26.47 2.54 36.10 28.50 2.46 37.06 27.49 2.50 3 0 1000.00 -999 ? >THR^B 68 38.93 24.27 6.91 39.29 22.59 8.22 39.11 23.43 7.56 2 0 1000.00 -999 ? >ILE^B 69 37.49 28.45 8.96 36.76 29.62 8.67 37.13 29.04 8.82 3 0 1000.00 -999 ? >LYS^B 70 40.75 26.91 12.03 42.64 22.23 10.59 41.69 24.57 11.31 2 0 1000.00 -999 ? >GLY.B 71 39.91 28.66 15.23 40.45 28.01 15.27 40.18 28.34 15.25 1 0 1000.00 -999 ? >LYS.B 72 41.25 28.63 18.73 42.69 33.28 19.61 41.97 30.95 19.17 2 0 1000.00 -999 ? >GLY.B 73 41.81 25.32 20.45 41.83 25.48 19.63 41.82 25.40 20.04 1 0 1000.00 -999 ? >ALA.B 74 40.35 22.49 18.38 40.02 21.14 19.01 40.19 21.81 18.70 2 0 1000.00 -999 ? >GLN.B 75 36.83 26.30 18.76 37.07 28.32 19.36 36.95 27.31 19.06 2 0 1000.00 -999 ? >TYR^B 76 37.06 21.80 12.58 35.43 19.54 12.57 36.25 20.67 12.58 3 0 1000.00 -999 ? >ASN^B 77 33.83 26.07 10.23 33.11 26.85 12.08 33.47 26.46 11.16 2 0 1000.00 -999 ? >LEU^B 78 34.77 21.11 7.23 35.60 19.90 5.63 35.19 20.51 6.43 3 0 1000.00 -999 ? >MET?B 79 33.50 24.84 4.44 32.77 27.31 6.53 33.14 26.08 5.49 2 0 1000.00 -999 ? >GLU^B 80 31.24 21.56 -0.15 30.12 19.77 0.06 30.68 20.67 -0.05 2 0 1000.00 -999 ? >VAL^B 81 31.68 25.47 -2.07 32.45 27.46 -2.54 32.07 26.47 -2.30 3 0 1000.00 -999 ? >ASP^B 82 29.04 22.10 -4.02 28.60 20.67 -5.50 28.82 21.38 -4.76 2 0 1000.00 -999 ? >GLY.B 83 29.13 24.95 -7.81 29.34 25.24 -7.04 29.23 25.09 -7.43 1 0 1000.00 -999 ? >GLU.B 84 27.01 28.78 -9.50 26.03 30.04 -10.89 26.52 29.41 -10.20 2 0 1000.00 -999 ? >ARG^B 85 23.69 24.78 -4.18 24.04 21.78 -3.68 23.86 23.28 -3.93 2 0 1000.00 -999 ? >ILE^B 86 29.18 28.76 0.07 29.77 29.81 0.84 29.48 29.28 0.46 3 0 1000.00 -999 ? >ARG^B 87 26.70 22.08 2.92 26.46 19.11 2.18 26.58 20.59 2.55 2 0 1000.00 -999 ? >ILE^B 88 29.25 25.26 7.87 29.68 25.93 9.06 29.47 25.60 8.47 3 0 1000.00 -999 ? >LYS^B 89 29.61 21.05 5.66 30.06 16.53 3.04 29.83 18.79 4.35 2 0 1000.00 -999 ? >GLU^B 90 32.16 18.10 10.15 33.67 16.73 9.53 32.91 17.41 9.84 2 0 1000.00 -999 ? >ASP^B 91 31.83 23.16 12.25 29.97 23.85 12.96 30.90 23.51 12.61 2 0 1000.00 -999 ? >ASN.B 92 33.77 20.36 16.57 35.49 21.61 16.60 34.63 20.98 16.59 2 0 1000.00 -999 ? >SER.B 93 30.52 24.00 17.18 28.69 24.50 15.68 29.61 24.25 16.43 2 0 1000.00 -999 ? >PRO.B 94 29.11 25.31 21.07 28.81 23.54 19.72 28.96 24.43 20.39 3 0 1000.00 -999 ? >ASP.B 95 24.90 26.16 18.77 26.15 27.47 17.62 25.53 26.82 18.20 2 0 1000.00 -999 ? >GLN~B 96 25.87 21.11 15.53 27.59 20.82 14.29 26.73 20.97 14.91 2 0 1000.00 -999 ? >VAL~B 97 23.45 26.64 13.92 22.66 28.40 14.89 23.06 27.52 14.41 3 0 1000.00 -999 ? >GLY~B 98 25.56 27.44 10.87 25.27 26.70 11.10 25.42 27.07 10.98 1 0 1000.00 -999 ? >VAL~B 99 25.60 23.83 9.69 26.68 21.98 10.20 26.14 22.90 9.95 3 0 1000.00 -999 ? >LYS~B 100 21.82 23.66 10.06 18.13 20.47 11.32 19.97 22.06 10.69 2 0 1000.00 -999 ? >MET?B 101 21.42 26.73 7.86 22.65 30.52 9.45 22.03 28.62 8.65 2 0 1000.00 -999 ? >GLY~B 102 22.72 24.60 4.97 22.89 25.38 5.06 22.81 24.99 5.01 1 0 1000.00 -999 ? >TRP.B 103 23.01 22.50 0.09 26.85 22.39 -0.76 24.93 22.45 -0.33 3 0 1000.00 -999 ? >LYS.B 104 23.39 29.55 0.60 19.88 30.56 4.65 21.63 30.05 2.63 2 0 1000.00 -999 ? >SER.B 105 23.66 31.13 -2.84 21.75 30.02 -3.87 22.70 30.58 -3.36 2 0 1000.00 -999 ? >LYS.B 106 21.73 34.41 -3.10 19.00 32.14 -7.29 20.36 33.28 -5.19 2 0 1000.00 -999 ? >ALA.B 107 22.72 38.02 -2.46 22.53 39.15 -3.45 22.63 38.59 -2.95 2 0 1000.00 -999 ? >GLY.B 108 21.90 38.89 1.15 22.23 38.16 0.98 22.07 38.53 1.06 1 0 1000.00 -999 ? >ASP.B 109 22.44 34.05 1.50 20.69 33.34 0.56 21.57 33.69 1.03 2 0 1000.00 -999 ? >THR^B 110 24.34 34.74 5.44 23.65 36.43 6.65 23.99 35.59 6.04 2 0 1000.00 -999 ? >ILE^B 111 26.55 30.74 6.82 26.69 29.43 6.23 26.62 30.08 6.53 3 0 1000.00 -999 ? >VAL^B 112 26.90 32.35 11.05 25.92 33.31 12.72 26.41 32.83 11.89 3 0 1000.00 -999 ? >CYH^B 113 28.84 30.20 13.47 30.35 28.06 14.40 29.60 29.13 13.94 2 0 1000.00 -999 ? >LEU.B 114 27.57 32.84 17.29 27.45 34.81 18.20 27.51 33.82 17.75 3 0 1000.00 -999 ? >PRO.B 115 29.04 28.75 19.01 30.41 30.43 18.40 29.73 29.59 18.71 3 0 1000.00 -999 ? >HIS.B 116 33.77 27.63 15.86 33.73 25.63 16.52 33.75 26.63 16.19 3 0 1000.00 -999 ? >LYS.B 117 33.25 33.79 15.28 36.34 35.97 20.36 34.79 34.88 17.82 2 0 1000.00 -999 ? >VAL^B 118 32.74 32.84 11.62 33.54 31.06 10.61 33.14 31.95 11.11 3 0 1000.00 -999 ? >PHE^B 119 29.15 37.06 9.34 26.97 38.49 8.36 28.06 37.77 8.85 3 0 1000.00 -999 ? >VAL^B 120 29.64 34.31 5.73 29.89 32.41 4.71 29.77 33.36 5.22 3 0 1000.00 -999 ? >GLU^B 121 29.40 38.99 4.24 29.52 40.89 5.17 29.46 39.94 4.70 2 0 1000.00 -999 ? >ILE^B 122 25.98 35.51 -0.51 25.75 34.29 -1.28 25.87 34.90 -0.89 3 0 1000.00 -999 ? >LYS^B 123 27.14 39.90 -1.79 30.39 43.47 2.31 28.76 41.69 0.26 2 0 1000.00 -999 ? >THR.B 125 29.03 42.69 -7.09 30.00 41.18 -8.28 29.51 41.94 -7.68 2 0 1000.00 -999 ? >GLN.B 126 24.50 45.15 -6.82 22.44 44.75 -6.46 23.47 44.95 -6.64 2 0 1000.00 -999 ? >ASP.C 40 45.85 4.95 7.13 47.11 3.47 8.02 46.48 4.21 7.58 2 0 1000.00 -999 ? >GLU.C 41 42.11 4.38 11.65 40.83 3.01 12.60 41.47 3.70 12.13 2 0 1000.00 -999 ? >VAL^C 42 47.94 5.79 12.78 48.61 6.99 11.09 48.28 6.39 11.93 3 0 1000.00 -999 ? >VAL^C 43 49.84 6.18 16.06 50.34 4.57 17.50 50.09 5.38 16.78 3 0 1000.00 -999 ? >ALA^C 44 53.00 8.22 16.73 53.05 9.74 16.74 53.03 8.98 16.73 2 0 1000.00 -999 ? >ILE^C 45 55.94 4.98 18.78 55.50 4.22 18.59 55.72 4.60 18.68 3 0 1000.00 -999 ? >ILE^C 46 57.42 10.27 20.97 56.79 10.98 20.72 57.10 10.62 20.85 3 0 1000.00 -999 ? >SER^C 47 61.05 7.54 22.25 62.00 6.22 20.53 61.53 6.88 21.39 2 0 1000.00 -999 ? >GLN^C 48 65.40 10.34 25.51 65.11 11.44 27.33 65.26 10.89 26.42 2 0 1000.00 -999 ? >ASN.C 49 67.99 6.37 25.06 69.64 5.02 25.19 68.81 5.70 25.12 2 0 1000.00 -999 ? >GLY.C 50 64.60 3.67 22.64 64.46 4.14 23.25 64.53 3.90 22.95 1 0 1000.00 -999 ? >LYS^C 51 62.47 4.08 25.74 66.33 5.81 29.63 64.40 4.94 27.68 2 0 1000.00 -999 ? >VAL^C 52 58.94 5.11 24.84 57.44 4.05 23.67 58.19 4.58 24.26 3 0 1000.00 -999 ? >ILE^C 53 58.49 9.79 25.76 59.34 10.93 25.98 58.92 10.36 25.87 3 0 1000.00 -999 ? >ARG^C 54 52.83 11.03 26.22 51.05 13.22 25.00 51.94 12.12 25.61 2 0 1000.00 -999 ? >GLU^C 55 53.38 4.38 22.68 53.32 2.25 22.47 53.35 3.32 22.57 2 0 1000.00 -999 ? >ILE^C 56 50.49 10.56 20.36 50.60 11.98 20.85 50.54 11.27 20.60 3 0 1000.00 -999 ? >PRO^C 57 46.21 6.86 20.26 47.44 8.17 18.92 46.83 7.51 19.59 3 0 1000.00 -999 ? >LEU.C 58 47.99 11.02 14.69 49.99 11.78 15.09 48.99 11.40 14.89 3 0 1000.00 -999 ? >THR.C 59 43.79 9.95 13.78 43.63 8.50 12.22 43.71 9.22 13.00 2 0 1000.00 -999 ? >GLY.C 60 40.93 11.97 15.18 41.71 12.22 15.26 41.32 12.09 15.22 1 0 1000.00 -999 ? >HIS.C 61 45.28 15.07 18.45 45.88 16.57 19.80 45.58 15.82 19.13 3 0 1000.00 -999 ? >LYS.C 62 42.28 17.86 17.18 38.66 15.68 13.83 40.47 16.77 15.51 2 0 1000.00 -999 ? >GLY.C 63 43.86 20.87 18.84 44.35 20.33 18.39 44.10 20.60 18.61 1 0 1000.00 -999 ? >ASN^C 64 47.86 22.92 19.78 49.95 23.15 19.50 48.90 23.04 19.64 2 0 1000.00 -999 ? >GLU^C 65 49.80 17.81 24.07 50.49 15.84 24.13 50.14 16.82 24.10 2 0 1000.00 -999 ? >GLN^C 66 53.42 22.42 21.85 53.58 24.55 21.71 53.50 23.48 21.78 2 0 1000.00 -999 ? >PHE^C 67 55.20 16.01 24.84 55.51 14.08 22.85 55.35 15.04 23.85 3 0 1000.00 -999 ? >THR^C 68 59.29 18.62 26.28 60.32 20.42 26.81 59.80 19.52 26.55 2 0 1000.00 -999 ? >ILE^C 69 61.91 14.75 25.13 61.74 13.54 24.43 61.82 14.14 24.78 3 0 1000.00 -999 ? >LYS^C 70 64.76 16.49 28.43 62.53 21.15 32.10 63.64 18.82 30.26 2 0 1000.00 -999 ? >GLY.C 71 68.17 14.83 28.34 67.86 15.35 28.94 68.01 15.09 28.64 1 0 1000.00 -999 ? >GLY.C 73 72.34 17.75 30.44 71.54 17.70 30.25 71.94 17.72 30.35 1 0 1000.00 -999 ? >ALA.C 74 71.02 20.83 28.63 71.87 22.04 28.30 71.44 21.43 28.47 2 0 1000.00 -999 ? >GLN.C 75 71.39 17.12 25.06 71.85 15.09 24.58 71.62 16.10 24.82 2 0 1000.00 -999 ? >TYR^C 76 65.26 21.72 24.95 65.33 24.07 23.48 65.29 22.90 24.22 3 0 1000.00 -999 ? >ASN^C 77 63.33 17.29 21.59 65.25 16.69 20.94 64.29 16.99 21.27 2 0 1000.00 -999 ? >LEU^C 78 59.88 22.00 22.24 58.15 23.10 22.97 59.02 22.55 22.61 3 0 1000.00 -999 ? >MET?C 79 57.49 18.14 20.66 59.90 15.88 20.13 58.70 17.01 20.39 2 0 1000.00 -999 ? >GLU^C 80 53.10 21.44 18.16 53.44 23.36 17.36 53.27 22.40 17.76 2 0 1000.00 -999 ? >VAL^C 81 51.15 17.61 17.92 50.53 15.59 18.43 50.84 16.60 18.17 3 0 1000.00 -999 ? >ASP^C 82 49.32 21.07 15.41 47.83 22.56 15.16 48.57 21.82 15.29 2 0 1000.00 -999 ? >GLY.C 83 45.71 18.09 14.56 46.42 17.80 14.94 46.07 17.94 14.75 1 0 1000.00 -999 ? >GLU.C 84 44.45 14.20 12.38 43.20 12.77 11.42 43.82 13.48 11.90 2 0 1000.00 -999 ? >ARG^C 85 50.03 17.49 9.23 51.64 19.68 7.95 50.83 18.59 8.59 2 0 1000.00 -999 ? >ILE^C 86 53.79 14.44 15.52 54.50 13.41 16.14 54.15 13.92 15.83 3 0 1000.00 -999 ? >ARG^C 87 56.65 21.44 13.96 56.09 24.45 14.11 56.37 22.94 14.04 2 0 1000.00 -999 ? >ILE^C 88 61.35 18.23 16.63 62.57 17.64 17.13 61.96 17.93 16.88 3 0 1000.00 -999 ? >LYS^C 89 58.84 22.25 17.11 55.41 26.61 20.17 57.13 24.43 18.64 2 0 1000.00 -999 ? >GLU^C 90 61.84 24.72 20.38 62.21 26.62 21.25 62.02 25.67 20.81 2 0 1000.00 -999 ? >ASP^C 91 65.46 20.30 19.70 66.36 19.75 17.86 65.91 20.03 18.78 2 0 1000.00 -999 ? >ASN.C 92 69.40 23.21 22.11 69.29 21.83 23.74 69.35 22.52 22.93 2 0 1000.00 -999 ? >SER.C 93 70.56 19.83 18.71 69.24 19.35 16.74 69.90 19.59 17.73 2 0 1000.00 -999 ? >PRO.C 94 74.82 19.38 18.26 73.20 20.57 17.25 74.01 19.98 17.75 3 0 1000.00 -999 ? >ASP.C 95 72.85 18.24 13.05 71.77 16.79 14.20 72.31 17.51 13.63 2 0 1000.00 -999 ? >GLN~C 96 69.08 22.87 14.18 67.74 23.05 15.82 68.41 22.96 15.00 2 0 1000.00 -999 ? >VAL~C 97 68.13 17.42 11.31 69.44 15.85 10.56 68.79 16.64 10.93 3 0 1000.00 -999 ? >GLY~C 98 64.96 16.35 13.13 65.18 17.12 12.87 65.07 16.73 13.00 1 0 1000.00 -999 ? >VAL~C 99 63.62 19.88 13.17 63.89 21.71 14.28 63.75 20.80 13.73 3 0 1000.00 -999 ? >LYS~C 100 64.26 20.23 9.42 65.31 24.56 7.49 64.79 22.39 8.46 2 0 1000.00 -999 ? >MET?C 101 62.22 17.08 8.71 63.94 13.37 9.95 63.08 15.22 9.33 2 0 1000.00 -999 ? >GLY~C 102 59.18 19.09 9.79 59.27 18.32 9.98 59.23 18.71 9.88 1 0 1000.00 -999 ? >TRP.C 103 54.51 21.17 10.10 52.97 20.94 13.71 53.74 21.05 11.91 3 0 1000.00 -999 ? >LYS.C 104 54.81 14.06 9.80 59.23 13.69 6.69 57.02 13.88 8.24 2 0 1000.00 -999 ? >SER.C 105 51.51 12.26 9.67 50.64 13.42 7.72 51.07 12.84 8.69 2 0 1000.00 -999 ? >LYS.C 106 51.61 9.10 7.55 49.33 11.93 3.77 50.47 10.52 5.66 2 0 1000.00 -999 ? >ALA.C 107 52.39 5.46 8.33 51.50 4.25 7.99 51.95 4.86 8.16 2 0 1000.00 -999 ? >GLY.C 108 56.10 4.93 7.80 55.86 5.63 8.15 55.98 5.28 7.97 1 0 1000.00 -999 ? >ASP.C 109 56.10 9.70 8.70 55.28 10.47 6.92 55.69 10.09 7.81 2 0 1000.00 -999 ? >THR^C 110 59.88 9.04 10.98 61.15 7.42 10.32 60.51 8.23 10.65 2 0 1000.00 -999 ? >ILE^C 111 60.81 13.01 13.48 60.17 14.30 13.64 60.49 13.66 13.56 3 0 1000.00 -999 ? >VAL^C 112 65.06 11.52 14.19 66.78 10.50 13.37 65.92 11.01 13.78 3 0 1000.00 -999 ? >CYH^C 113 67.22 13.69 16.42 67.89 15.73 18.13 67.55 14.71 17.27 2 0 1000.00 -999 ? >LEU~C 114 71.25 11.24 15.49 71.39 9.25 14.68 71.32 10.24 15.08 3 0 1000.00 -999 ? >PRO~C 115 72.55 15.29 17.30 71.96 13.48 18.51 72.25 14.39 17.90 3 0 1000.00 -999 ? >HIS~C 116 68.98 16.04 21.77 69.58 18.05 21.87 69.28 17.05 21.82 3 0 1000.00 -999 ? >LYS.C 117 68.54 9.96 20.87 73.28 7.44 24.21 70.91 8.70 22.54 2 0 1000.00 -999 ? >VAL^C 118 64.98 11.05 20.11 63.90 12.78 20.90 64.44 11.91 20.51 3 0 1000.00 -999 ? >PHE^C 119 63.01 6.85 16.28 62.31 5.36 14.00 62.66 6.10 15.14 3 0 1000.00 -999 ? >VAL^C 120 59.38 9.40 16.30 58.15 11.21 16.41 58.77 10.31 16.35 3 0 1000.00 -999 ? >GLU^C 121 58.01 4.17 13.51 58.59 2.20 14.08 58.30 3.18 13.80 2 0 1000.00 -999 ? >ILE^C 122 53.81 7.90 11.88 52.99 9.13 11.74 53.40 8.52 11.81 3 0 1000.00 -999 ? >LYS^C 123 52.68 3.32 12.53 56.63 -0.04 16.23 54.65 1.64 14.38 2 0 1000.00 -999 ? >SER^C 124 49.37 2.06 11.17 47.77 0.98 9.73 48.57 1.52 10.45 2 0 1000.00 -999 ? >THR.C 125 47.10 0.39 13.69 46.43 2.02 14.92 46.77 1.21 14.30 2 0 1000.00 -999 ? >GLN.C 126 43.34 0.65 10.22 42.65 1.78 8.55 43.00 1.22 9.38 2 0 1000.00 -999 ?