REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 07-JUL-06 2DSY COMPND HYPOTHETICAL PROTEIN TTHA0281; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 274; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: ROSETTA834(DE3); SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR N.OKAZAKI,M.KUMEI,A.SHINKAI,S.YOKOYAMA,RIKEN STRUCTURAL AUTHOR 2 GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 4 8 HET MSE A 15 8 HET MSE B 4 8 HET MSE B 15 8 HET MSE C 4 8 HET MSE C 15 8 HET MSE D 4 8 HET MSE D 15 8 HET MG B2001 1 HET NHE C1001 13 HET NHE C1002 12 SITE 1 AC1 5 ASP B 25 GLU B 26 HOH B2029 HOH B2037 SITE 1 AC2 8 GLY C 38 TRP C 40 ALA C 41 THR C 42 SITE 1 AC3 8 LYS A 44 GLU C 13 ALA C 16 ARG C 17 >GLY.A 3 12.95 14.83 43.39 13.35 15.27 44.00 13.15 15.05 43.69 1 0 15.39 -999 ? C5' NHE C1002 >MET?A 4 15.63 13.40 45.70 14.72 15.95 49.15 15.17 14.68 47.42 2 0 13.60 -999 ? C5' NHE C1002 >GLY~A 5 15.29 9.67 45.00 14.86 10.12 44.41 15.07 9.89 44.70 1 0 18.01 -999 ? C5' NHE C1002 >THR~A 6 14.23 7.26 42.28 15.04 5.43 41.43 14.64 6.35 41.86 2 0 22.35 -999 ? C5' NHE C1002 >LEU~A 7 9.81 6.94 44.31 9.23 4.85 44.65 9.52 5.89 44.48 3 0 24.30 -999 ? C5' NHE C1002 >THR~A 8 10.27 11.24 43.62 10.84 11.73 45.65 10.55 11.48 44.64 2 0 18.91 -999 ? C5' NHE C1002 >ARG~A 9 16.31 12.23 40.69 17.78 9.90 42.12 17.04 11.07 41.41 2 0 17.14 -999 ? C5' NHE C1002 >TYR~A 10 8.78 8.01 37.45 7.14 7.02 35.37 7.96 7.51 36.41 3 0 25.72 -999 ? C5' NHE C1002 >LEU~A 11 6.43 11.57 41.53 5.38 9.92 42.44 5.90 10.75 41.98 3 0 23.48 -999 ? C5' NHE C1002 >GLU~A 12 10.25 17.05 39.73 12.15 17.61 40.56 11.20 17.33 40.15 2 0 14.82 -999 ? C6' NHE C1002 >GLU~A 13 10.02 13.55 33.72 10.85 15.35 32.92 10.44 14.45 33.32 2 0 20.48 -999 ? C6' NHE C1002 >ALA~A 14 5.47 13.16 35.40 4.86 11.97 36.10 5.17 12.57 35.75 2 0 24.98 -999 ? C6' NHE C1002 >MET?A 15 3.96 16.27 37.07 1.38 15.39 39.06 2.67 15.83 38.07 2 0 25.14 -999 ? C6' NHE C1002 >ALA~A 16 6.20 18.57 34.99 7.71 18.51 34.97 6.96 18.54 34.98 2 0 20.01 -999 ? C6' NHE C1002 >ARG~A 17 6.97 14.00 30.93 9.18 13.26 28.94 8.08 13.63 29.94 2 0 25.00 -999 ? C6' NHE C1002 >ALA.A 18 1.00 17.44 33.17 0.51 17.58 34.60 0.75 17.51 33.89 2 0 26.41 -999 ? C6' NHE C1002 >ARG^A 19 0.72 20.10 28.60 -0.29 22.96 28.12 0.22 21.53 28.36 2 0 28.76 -999 ? C2 NHE C1002 >TYR^A 20 -3.37 21.44 34.63 -1.79 20.11 36.52 -2.58 20.78 35.58 3 0 27.94 -999 ? C6' NHE C1002 >GLU^A 21 -7.33 20.69 28.79 -6.43 22.02 27.38 -6.88 21.35 28.08 2 0 34.51 -999 ? C2 NHE C1002 >LEU^A 22 -10.83 26.04 31.36 -10.36 27.58 32.81 -10.60 26.81 32.09 3 0 35.65 -999 ? C2 NHE C1002 >ILE.A 23 -13.68 20.86 31.32 -13.02 19.75 31.92 -13.35 20.31 31.62 3 0 39.30 -999 ? C6' NHE C1002 >ALA.A 24 -17.64 22.96 31.35 -18.55 23.16 30.10 -18.09 23.06 30.73 2 0 44.28 -999 ? C2 NHE C1002 >ASP.A 25 -17.31 19.93 34.53 -17.93 18.18 35.57 -17.62 19.06 35.05 2 0 42.92 -999 ? C6' NHE C1002 >GLU.A 26 -20.93 19.05 38.29 -21.35 17.15 39.19 -21.14 18.10 38.74 2 0 44.22 -999 ? O3 NHE C1001 >GLU.A 27 -15.44 19.09 40.54 -14.18 17.91 41.75 -14.81 18.50 41.15 2 0 37.16 -999 ? O3 NHE C1001 >PRO.A 28 -14.85 24.88 37.71 -14.38 22.92 36.65 -14.62 23.90 37.18 3 0 38.61 -999 ? C6' NHE C1002 >TYR^A 29 -9.69 24.20 37.17 -9.92 26.98 37.35 -9.80 25.59 37.26 3 0 33.77 -999 ? N NHE C1002 >TYR^A 30 -9.31 17.26 32.43 -8.45 14.89 31.24 -8.88 16.07 31.83 3 0 36.12 -999 ? C6' NHE C1002 >GLY^A 31 -5.56 17.71 34.43 -6.13 17.06 34.35 -5.84 17.38 34.39 1 0 31.78 -999 ? C6' NHE C1002 >GLU^A 32 -4.41 15.14 30.34 -5.22 14.25 28.60 -4.82 14.69 29.47 2 0 34.92 -999 ? C6' NHE C1002 >ILE.A 33 0.56 12.76 33.07 1.39 12.67 34.07 0.97 12.72 33.57 3 0 28.47 -999 ? C6' NHE C1002 >PRO.A 34 -0.09 15.09 28.06 -0.17 13.04 28.92 -0.13 14.07 28.49 3 0 31.07 -999 ? C6' NHE C1002 >ASP.A 35 4.03 10.59 29.21 4.72 12.50 28.58 4.37 11.55 28.90 2 0 28.31 -999 ? C6' NHE C1002 >LEU.A 36 0.98 8.48 32.60 3.02 8.28 33.43 2.00 8.38 33.02 3 0 30.31 -999 ? C6' NHE C1002 >PRO.A 37 -1.65 6.47 27.84 -2.18 7.42 29.83 -1.92 6.94 28.84 3 0 35.64 -999 ? C6' NHE C1002 >GLY.A 38 -5.48 6.91 32.47 -4.98 7.56 32.52 -5.23 7.24 32.49 1 0 36.87 -999 ? C6' NHE C1002 >VAL.A 39 -3.84 9.33 34.91 -1.92 9.16 35.98 -2.88 9.24 35.44 3 0 32.65 -999 ? C6' NHE C1002 >TRP^A 40 -8.53 9.68 34.37 -11.83 11.37 35.77 -10.18 10.52 35.07 3 0 38.26 -999 ? C6' NHE C1002 >ALA^A 41 -8.24 14.34 37.72 -7.36 14.63 38.93 -7.80 14.49 38.33 2 0 33.28 -999 ? C6' NHE C1002 >THR^A 42 -10.60 17.27 38.10 -12.50 16.46 37.52 -11.55 16.87 37.81 2 0 37.76 -999 ? C6' NHE C1002 >GLY^A 43 -10.89 20.01 40.72 -11.27 20.27 40.01 -11.08 20.14 40.36 1 0 34.89 -999 ? C6' NHE C1002 >LYS.A 44 -12.90 23.07 41.71 -15.20 21.33 46.75 -14.05 22.20 44.23 2 0 -34.05 -999 ? O3 NHE C1001s >SER~A 45 -9.70 25.07 41.36 -8.52 24.92 43.48 -9.11 25.00 42.42 2 0 30.53 -999 ? O3 NHE C1001 >LEU~A 46 -5.61 25.87 38.71 -4.18 25.37 37.08 -4.89 25.62 37.89 3 0 28.86 -999 ? N NHE C1002 >LYS~A 47 -4.63 24.10 42.82 -1.86 26.96 46.37 -3.24 25.53 44.59 2 0 23.87 -999 ? O3 NHE C1001 >GLU~A 48 -9.18 20.13 44.54 -11.26 20.09 44.99 -10.22 20.11 44.77 2 0 32.38 -999 ? O3 NHE C1001 >CYH~A 49 -6.88 19.80 40.31 -6.96 19.50 37.54 -6.92 19.65 38.92 2 0 31.77 -999 ? C6' NHE C1002 >GLU~A 50 -0.70 20.48 40.83 0.62 22.10 41.20 -0.04 21.29 41.01 2 0 23.24 -999 ? C6' NHE C1002 >ALA~A 51 -3.37 18.07 44.02 -4.00 18.78 45.26 -3.68 18.42 44.64 2 0 27.84 -999 ? O3 NHE C1001 >ASN~A 52 -7.41 15.90 42.35 -8.64 16.55 43.98 -8.03 16.23 43.17 2 0 32.40 -999 ? O3 NHE C1001 >LEU~A 53 -3.34 15.70 38.67 -2.68 15.06 36.61 -3.01 15.38 37.64 3 0 29.34 -999 ? C6' NHE C1002 >GLN~A 54 1.13 14.26 43.60 2.73 15.44 44.22 1.93 14.85 43.91 2 0 23.27 -999 ? C6' NHE C1002 >ALA~A 55 -2.81 11.77 44.15 -4.04 12.22 44.94 -3.43 11.99 44.55 2 0 30.75 -999 ? C6' NHE C1002 >ALA~A 56 -4.10 9.83 41.08 -4.89 10.49 39.98 -4.49 10.16 40.53 2 0 32.69 -999 ? C6' NHE C1002 >LEU~A 57 0.38 10.82 39.42 2.33 10.87 38.41 1.35 10.84 38.92 3 0 27.53 -999 ? C6' NHE C1002 >GLU~A 58 2.05 10.06 44.17 2.56 10.94 46.02 2.30 10.50 45.10 2 0 25.73 -999 ? C5' NHE C1002 >ASP~A 59 -3.32 5.92 43.77 -3.62 6.43 45.77 -3.47 6.17 44.77 2 0 33.38 -999 ? C5' NHE C1002 >TRP~A 60 -1.64 4.06 36.40 2.06 5.24 35.71 0.21 4.65 36.05 3 0 32.93 -999 ? C5' NHE C1002 >LEU~A 61 3.27 5.37 40.68 5.45 5.29 40.19 4.36 5.33 40.44 3 0 28.51 -999 ? C5' NHE C1002 >LEU~A 62 1.02 2.79 44.82 0.78 1.64 46.64 0.90 2.22 45.73 3 0 32.65 -999 ? C5' NHE C1002 >PHE~A 63 -2.98 -0.60 41.07 -4.89 -2.57 40.46 -3.93 -1.58 40.77 3 0 39.08 -999 ? C5' NHE C1002 >LEU~A 64 1.77 0.35 37.78 3.24 0.44 36.13 2.50 0.39 36.96 3 0 34.08 -999 ? C5' NHE C1002 >LEU~A 65 5.46 -0.33 41.90 6.97 1.18 41.34 6.22 0.43 41.62 3 0 30.91 -999 ? C5' NHE C1002 >SER~A 66 2.76 -3.69 43.25 0.34 -3.45 43.33 1.55 -3.57 43.29 2 0 36.95 -999 ? MG MG B2001 >ARG.A 67 -0.85 -4.40 37.60 1.02 -4.07 35.14 0.08 -4.24 36.37 2 0 38.81 -999 ? C5' NHE C1002 >GLY.A 68 5.59 -6.24 39.51 5.15 -5.69 39.10 5.37 -5.97 39.30 1 0 34.79 -999 ? MG MG B2001 >GLU.A 69 4.09 -4.66 34.51 5.90 -5.29 33.50 4.99 -4.97 34.00 2 0 37.64 -999 ? MG MG B2001 >THR.A 70 7.86 -1.04 35.42 9.41 -2.00 34.14 8.64 -1.52 34.78 2 0 33.16 -999 ? C5' NHE C1002 >PRO.A 71 7.47 3.26 36.48 6.70 1.84 34.93 7.09 2.55 35.71 3 0 30.12 -999 ? C5' NHE C1002 >PRO.A 72 4.47 4.16 31.03 6.53 3.74 31.77 5.50 3.95 31.40 3 0 31.70 -999 ? C6' NHE C1002 >PRO.A 73 10.54 4.65 28.83 9.56 5.47 30.72 10.05 5.06 29.77 3 0 29.37 -999 ? C6' NHE C1002 >LEU.A 74 8.94 10.47 31.97 6.91 10.03 32.70 7.93 10.25 32.33 3 0 25.59 -999 ? C6' NHE C1002 >GLY.A 75 12.59 10.83 28.66 12.46 10.23 29.22 12.53 10.53 28.94 1 0 24.93 -999 ? C6' NHE C1002 >GLU.A 76 18.01 10.68 29.75 19.78 11.81 30.15 18.90 11.24 29.95 2 0 21.11 -999 ? C6' NHE C1002 >VAL.A 77 13.71 9.62 33.90 12.99 11.25 35.20 13.35 10.43 34.55 3 0 21.49 -999 ? C5' NHE C1002 >ARG.A 78 15.88 4.92 32.37 15.66 5.32 29.31 15.77 5.12 30.84 2 0 27.29 -999 ? C5' NHE C1002 >ILE.A 79 10.93 3.51 38.24 10.17 3.79 39.39 10.55 3.65 38.81 3 0 26.49 -999 ? C5' NHE C1002 >GLU.A 80 16.41 1.50 36.02 16.16 1.30 33.92 16.29 1.40 34.97 2 0 28.03 -999 ? C5' NHE C1002 >LEU.A 81 12.02 -3.64 38.70 9.86 -3.33 38.88 10.94 -3.49 38.79 3 0 30.17 -999 ? MG MG B2001 >PRO.A 82 14.13 -3.44 43.18 14.98 -4.03 41.16 14.55 -3.74 42.17 3 0 25.54 -999 ? MG MG B2001 >MET?B 4 1.00 14.84 47.87 3.53 15.64 51.16 2.26 15.24 49.52 2 0 21.36 -999 ? O3 NHE C1001 >GLY~B 5 -0.40 11.32 47.62 0.24 11.38 48.24 -0.08 11.35 47.93 1 0 28.05 -999 ? O3 NHE C1001 >THR~B 6 0.04 7.89 49.15 -1.23 6.16 48.99 -0.59 7.03 49.07 2 0 31.10 -999 ? O3 NHE C1001 >LEU~B 7 4.27 7.26 46.88 4.18 5.41 45.71 4.23 6.34 46.30 3 0 27.39 -999 ? C5' NHE C1002 >THR~B 8 4.92 11.07 49.14 4.54 12.41 47.47 4.73 11.74 48.31 2 0 23.32 -999 ? C5' NHE C1002 >ARG~B 9 -0.83 12.31 52.94 -2.56 10.28 51.36 -1.70 11.30 52.15 2 0 27.61 -999 ? O3 NHE C1001 >TYR~B 10 5.21 5.46 53.64 6.35 3.38 55.15 5.78 4.42 54.39 3 0 27.58 -999 ? O3 NHE C1001 >LEU~B 11 8.60 9.67 50.99 9.23 8.27 49.44 8.91 8.97 50.22 3 0 22.69 -999 ? C5' NHE C1002 >GLU~B 12 6.42 14.79 54.85 4.79 16.19 54.84 5.60 15.49 54.84 2 0 18.14 -999 ? O3 NHE C1001 >GLU~B 13 5.08 9.47 59.14 4.87 11.01 60.59 4.98 10.24 59.86 2 0 19.87 -999 ? O3 NHE C1001 >ALA~B 14 9.57 8.47 57.17 9.93 7.58 55.95 9.75 8.02 56.56 2 0 23.42 -999 ? O3 NHE C1001 >MET?B 15 11.89 11.47 56.78 14.22 10.69 54.47 13.05 11.08 55.63 2 0 19.54 -999 ? C4' NHE C1002 >ALA~B 16 10.15 13.32 59.64 8.65 13.62 59.79 9.40 13.47 59.71 2 0 16.63 -999 ? O3 NHE C1001 >ARG~B 17 7.91 7.84 61.77 5.54 6.86 63.54 6.72 7.35 62.65 2 0 23.01 -999 ? O3 NHE C1001 >ALA.B 18 14.68 10.23 60.82 15.24 10.80 59.57 14.96 10.52 60.19 2 0 18.80 -999 ? O2 NHE C1001 >ARG^B 19 17.56 7.65 66.12 17.40 4.95 67.58 17.48 6.30 66.85 2 0 19.70 -999 ? MG MG B2001 >TYR^B 20 20.05 13.12 61.03 18.32 13.15 58.83 19.19 13.13 59.93 3 0 17.22 -999 ? O2 NHE C1001 >GLU^B 21 25.18 9.85 66.71 24.75 10.87 68.50 24.97 10.36 67.60 2 0 16.18 -999 ? MG MG B2001 >LEU^B 22 28.56 13.53 65.25 28.89 15.47 64.27 28.73 14.50 64.76 3 0 13.83 -999 ? MG MG B2001 >ILE.B 23 29.15 7.96 63.53 28.30 7.27 62.73 28.72 7.62 63.13 3 0 8.77 -999 ? MG MG B2001 >ALA.B 24 33.57 8.34 63.66 34.45 7.60 64.71 34.01 7.97 64.19 2 0 8.57 -999 ? MG MG B2001 >ASP.B 25 31.90 7.65 59.38 31.97 6.59 57.54 31.93 7.12 58.46 2 0 -2.95 -999 ? MG MG B2001s >GLU.B 26 34.95 8.01 55.18 35.65 6.16 56.03 35.30 7.09 55.60 2 0 -2.59 -999 ? MG MG B2001s >GLU.B 27 30.99 10.59 53.90 29.66 9.94 52.33 30.32 10.27 53.12 2 0 8.20 -999 ? MG MG B2001 >PRO.B 28 31.51 14.03 59.60 30.73 11.93 59.33 31.12 12.98 59.46 3 0 9.36 -999 ? MG MG B2001 >TYR^B 29 26.69 15.14 59.66 27.69 17.54 60.67 27.19 16.34 60.17 3 0 14.05 -999 ? MG MG B2001 >TYR^B 30 24.41 7.13 61.22 22.87 4.77 61.14 23.64 5.95 61.18 3 0 11.23 -999 ? MG MG B2001 >GLY^B 31 21.06 9.24 59.60 21.46 8.51 59.43 21.26 8.88 59.52 1 0 13.95 -999 ? MG MG B2001 >GLU^B 32 18.93 5.71 62.38 19.39 4.04 63.66 19.16 4.88 63.02 2 0 16.03 -999 ? MG MG B2001 >ILE.B 33 13.92 5.89 58.97 13.15 6.45 58.06 13.53 6.17 58.52 3 0 20.47 -999 ? MG MG B2001 >PRO.B 34 14.57 5.82 64.48 14.42 4.27 62.87 14.49 5.05 63.67 3 0 20.56 -999 ? MG MG B2001 >ASP.B 35 9.79 3.39 61.77 9.55 5.02 63.14 9.67 4.21 62.46 2 0 23.85 -999 ? O2 NHE C1001 >LEU.B 36 12.37 1.89 57.78 10.48 2.82 57.08 11.42 2.36 57.43 3 0 22.53 -999 ? MG MG B2001 >PRO.B 37 13.82 -2.71 61.01 14.71 -1.23 59.58 14.26 -1.97 60.30 3 0 20.91 -999 ? MG MG B2001 >GLY.B 38 18.29 -1.23 57.23 17.85 -0.58 57.40 18.07 -0.90 57.32 1 0 16.57 -999 ? MG MG B2001 >VAL.B 39 17.43 2.31 56.04 15.53 3.08 55.15 16.48 2.70 55.60 3 0 17.50 -999 ? MG MG B2001 >TRP^B 40 21.81 1.44 56.91 25.38 2.58 55.71 23.59 2.01 56.31 3 0 10.55 -999 ? MG MG B2001 >ALA^B 41 23.02 6.83 55.15 22.28 7.68 54.12 22.65 7.25 54.64 2 0 12.29 -999 ? MG MG B2001 >THR^B 42 26.00 9.04 55.89 27.59 7.55 56.11 26.80 8.30 56.00 2 0 7.01 -999 ? MG MG B2001 >GLY^B 43 27.10 12.43 54.57 27.44 12.29 55.32 27.27 12.36 54.94 1 0 10.68 -999 ? MG MG B2001 >LYS.B 44 29.93 14.98 54.88 33.83 12.91 52.09 31.88 13.94 53.49 2 0 9.66 -999 ? MG MG B2001 >SER~B 45 27.31 17.47 56.10 26.24 18.45 54.13 26.77 17.96 55.11 2 0 10.59 -999 ? C4' NHE C1002 >LEU~B 46 23.46 17.84 58.97 22.10 17.09 60.45 22.78 17.46 59.71 3 0 15.23 -999 ? C4' NHE C1002 >LYS~B 47 22.17 18.30 54.53 22.05 23.45 51.64 22.11 20.88 53.08 2 0 5.45 -999 ? C4' NHE C1002 >GLU~B 48 26.01 14.55 51.25 28.02 14.56 50.69 27.02 14.55 50.97 2 0 12.75 -999 ? C4' NHE C1002 >CYH~B 49 23.25 13.01 54.95 22.97 11.62 57.32 23.11 12.31 56.13 2 0 13.04 -999 ? MG MG B2001 >GLU~B 50 17.39 15.22 55.16 16.35 15.80 53.39 16.87 15.51 54.27 2 0 14.13 -999 ? C4' NHE C1002 >ALA~B 51 19.71 13.80 50.84 20.63 14.68 49.95 20.17 14.24 50.39 2 0 12.07 -999 ? C5' NHE C1002 >ASN~B 52 22.93 10.20 51.49 24.48 11.03 50.21 23.71 10.62 50.85 2 0 13.19 -999 ? MG MG B2001 >LEU~B 53 18.74 9.61 54.80 17.94 8.48 56.46 18.34 9.05 55.63 3 0 16.22 -999 ? MG MG B2001 >GLN~B 54 14.27 11.20 49.94 13.03 12.87 49.69 13.65 12.04 49.81 2 0 17.07 -999 ? C5' NHE C1002 >ALA~B 55 17.70 8.33 48.23 19.06 8.71 47.59 18.38 8.52 47.91 2 0 17.59 -999 ? C5' NHE C1002 >ALA~B 56 18.23 5.16 50.31 19.17 5.11 51.55 18.70 5.14 50.93 2 0 15.58 -999 ? MG MG B2001 >LEU~B 57 14.08 6.55 52.43 12.05 6.70 53.26 13.07 6.62 52.85 3 0 21.26 -999 ? MG MG B2001 >GLU~B 58 12.71 8.00 47.86 12.29 9.53 46.47 12.50 8.77 47.16 2 0 19.70 -999 ? C5' NHE C1002 >ASP~B 59 16.91 2.52 46.90 17.81 3.66 45.36 17.36 3.09 46.13 2 0 19.69 -999 ? MG MG B2001 >TRP~B 60 14.38 -1.16 52.95 10.87 0.16 54.09 12.63 -0.50 53.52 3 0 22.03 -999 ? MG MG B2001 >LEU~B 61 9.99 2.79 49.46 7.85 3.09 49.85 8.92 2.94 49.65 3 0 25.96 -999 ? MG MG B2001 >LEU~B 62 11.81 1.20 44.59 11.64 1.03 42.44 11.73 1.11 43.52 3 0 26.00 -999 ? MG MG B2001 >PHE~B 63 13.87 -4.57 47.43 14.53 -7.28 47.56 14.20 -5.93 47.50 3 0 24.07 -999 ? MG MG B2001 >LEU~B 64 9.03 -3.07 50.12 10.15 -3.13 51.96 9.59 -3.10 51.04 3 0 26.04 -999 ? MG MG B2001 >LEU~B 65 6.54 -0.79 46.14 5.53 0.62 47.42 6.03 -0.08 46.78 3 0 29.90 -999 ? MG MG B2001 >SER~B 66 7.88 -4.08 43.41 10.29 -4.25 43.38 9.09 -4.17 43.40 2 0 28.45 -999 ? MG MG B2001 >ARG~B 67 10.86 -8.68 47.30 9.88 -11.10 48.96 10.37 -9.89 48.13 2 0 29.62 -999 ? MG MG B2001 >GLY.B 68 4.18 -6.93 46.34 4.76 -6.73 46.85 4.47 -6.83 46.60 1 0 33.44 -999 ? MG MG B2001 >GLU.B 69 6.74 -7.86 50.36 8.26 -8.38 51.67 7.50 -8.12 51.01 2 0 29.07 -999 ? MG MG B2001 >THR.B 70 3.61 -3.35 52.19 1.62 -3.84 52.82 2.61 -3.59 52.50 2 0 33.51 -999 ? MG MG B2001 >PRO.B 71 5.36 0.53 52.77 5.52 -1.48 53.74 5.44 -0.48 53.25 3 0 29.04 -999 ? MG MG B2001 >PRO.B 72 7.96 -1.38 58.13 5.90 -0.99 57.34 6.93 -1.19 57.74 3 0 27.52 -999 ? MG MG B2001 >PRO.B 73 1.64 -0.35 59.66 3.32 0.97 58.96 2.48 0.31 59.31 3 0 30.74 -999 ? O3 NHE C1001 >LEU.B 74 5.18 5.72 59.53 7.12 5.19 58.68 6.15 5.45 59.10 3 0 24.97 -999 ? O3 NHE C1001 >GLY.B 75 1.62 5.76 62.92 1.61 5.45 62.14 1.61 5.61 62.53 1 0 25.47 -999 ? O3 NHE C1001 >GLU.B 76 -1.44 9.52 60.54 0.14 10.41 61.64 -0.65 9.97 61.09 2 0 22.32 -999 ? O3 NHE C1001 >VAL.B 77 0.63 6.83 57.71 1.75 8.59 56.98 1.19 7.71 57.35 3 0 25.16 -999 ? O3 NHE C1001 >ARG.B 78 -2.00 1.41 57.85 -2.55 -0.68 60.04 -2.27 0.36 58.94 2 0 33.41 -999 ? O3 NHE C1001 >ILE.B 79 2.13 2.18 51.37 2.95 2.64 50.25 2.54 2.41 50.81 3 0 31.75 -999 ? O3 NHE C1001 >GLU.B 80 -3.13 -0.06 53.89 -4.94 -0.02 54.98 -4.04 -0.04 54.44 2 0 35.15 -999 ? O3 NHE C1001 >MET?C 4 8.32 31.26 41.12 11.18 29.20 43.09 9.75 30.23 42.11 2 0 11.95 -999 ? N NHE C1002 >GLY~C 5 8.67 35.03 41.44 9.31 34.61 41.87 8.99 34.82 41.65 1 0 14.89 -999 ? O3 NHE C1002 >THR~C 6 10.95 37.65 42.98 11.27 39.73 42.49 11.11 38.69 42.73 2 0 13.71 -999 ? O3 NHE C1002 >LEU~C 7 8.93 37.00 47.38 8.25 38.98 47.98 8.59 37.99 47.68 3 0 16.62 -999 ? O3 NHE C1002 >THR~C 8 10.19 32.94 46.33 8.28 32.29 45.59 9.24 32.62 45.96 2 0 15.24 -999 ? N NHE C1002 >ARG~C 9 13.21 33.65 40.41 11.11 34.85 38.48 12.16 34.25 39.45 2 0 12.87 -999 ? O3 NHE C1002 >TYR~C 10 15.86 36.79 48.33 17.70 37.84 50.11 16.78 37.31 49.22 3 0 10.69 -999 ? O3 NHE C1002 >LEU~C 11 12.20 32.31 49.97 11.13 33.56 51.40 11.67 32.94 50.68 3 0 13.75 -999 ? N NHE C1002 >GLU~C 12 14.92 27.88 45.55 14.19 27.49 43.58 14.56 27.68 44.57 2 0 9.03 -999 ? N NHE C1002 >GLU~C 13 20.34 32.22 46.44 21.49 30.70 45.51 20.92 31.46 45.97 2 0 -2.73 -999 ? N NHE C1002s >ALA~C 14 18.50 31.52 51.00 17.58 32.53 51.78 18.04 32.03 51.39 2 0 9.41 -999 ? C2' NHE C1002 >MET?C 15 17.25 28.02 52.03 15.25 28.28 54.65 16.25 28.15 53.34 2 0 11.41 -999 ? O3 NHE C1001 >ALA~C 16 19.67 26.42 49.51 19.73 26.67 48.00 19.70 26.54 48.76 2 0 -4.21 -999 ? C4' NHE C1002s >ARG~C 17 23.23 31.59 49.59 25.25 32.86 47.65 24.24 32.22 48.62 2 0 -4.15 -999 ? O2 NHE C1002s >ALA.C 18 21.23 26.91 54.76 19.77 26.50 55.14 20.50 26.71 54.95 2 0 8.93 -999 ? C4' NHE C1002 >ARG^C 19 27.24 26.15 55.73 28.82 24.30 53.81 28.03 25.23 54.77 2 0 8.37 -999 ? C3' NHE C1002 >TYR^C 20 20.44 22.18 58.52 18.33 23.37 57.14 19.38 22.78 57.83 3 0 11.66 -999 ? O2 NHE C1001 >GLU^C 21 26.51 21.66 64.18 27.76 20.39 63.00 27.14 21.02 63.59 2 0 16.04 -999 ? O2 NHE C1001 >LEU^C 22 24.27 17.20 65.55 23.06 15.75 64.37 23.67 16.47 64.96 3 0 15.10 -999 ? O2 NHE C1001 >ILE.C 23 23.91 22.10 68.86 23.23 23.26 68.41 23.57 22.68 68.63 3 0 10.96 -999 ? O2 NHE C1001 >ALA.C 24 24.45 19.64 72.49 25.76 19.66 73.29 25.10 19.65 72.89 2 0 15.70 -999 ? O2 NHE C1001 >ASP.C 25 20.84 22.24 72.38 19.56 23.66 73.25 20.20 22.95 72.81 2 0 9.47 -999 ? O2 NHE C1001 >GLU.C 26 15.68 19.55 75.81 13.82 19.90 74.94 14.75 19.72 75.38 2 0 11.57 -999 ? O2 NHE C1001 >GLU.C 27 14.48 22.00 70.60 13.28 23.66 70.11 13.88 22.83 70.35 2 0 5.62 -999 ? O2 NHE C1001 >PRO.C 28 18.43 17.18 69.38 19.08 19.34 69.27 18.76 18.26 69.33 3 0 11.13 -999 ? O2 NHE C1001 >TYR^C 29 18.07 18.22 64.61 18.17 15.44 64.67 18.12 16.83 64.64 3 0 12.13 -999 ? O2 NHE C1001 >TYR^C 30 22.14 25.63 64.91 23.03 28.24 64.29 22.59 26.94 64.60 3 0 8.62 -999 ? N NHE C1001 >GLY^C 31 20.09 25.56 61.12 20.14 26.08 61.78 20.12 25.82 61.45 1 0 8.57 -999 ? O2 NHE C1001 >GLU^C 32 23.90 28.58 60.31 25.63 29.12 61.40 24.76 28.85 60.86 2 0 10.80 -999 ? C2' NHE C1001 >ILE.C 33 20.76 31.56 56.01 19.73 31.58 55.18 20.24 31.57 55.59 3 0 10.34 -999 ? C3' NHE C1002 >PRO.C 34 26.20 29.96 56.72 24.97 31.83 56.91 25.58 30.90 56.81 3 0 10.26 -999 ? C3' NHE C1002 >ASP.C 35 24.53 35.00 53.19 26.01 34.22 51.93 25.27 34.61 52.56 2 0 8.30 -999 ? C2' NHE C1002 >LEU.C 36 20.75 35.86 56.35 19.90 36.43 54.34 20.33 36.15 55.34 3 0 11.48 -999 ? C2' NHE C1001 >PRO.C 37 24.36 38.84 59.66 23.24 36.85 59.79 23.80 37.85 59.72 3 0 9.56 -999 ? C3' NHE C1001 >GLY.C 38 20.49 36.41 63.03 20.53 35.90 62.37 20.51 36.15 62.70 1 0 -4.77 -999 ? C3' NHE C1001s >VAL.C 39 18.49 34.06 60.77 17.48 34.56 58.86 17.98 34.31 59.82 3 0 6.46 -999 ? C2' NHE C1001 >TRP^C 40 21.20 32.54 64.63 19.74 31.07 67.98 20.47 31.81 66.30 3 0 -3.83 -999 ? C3' NHE C1001s >ALA^C 41 16.65 28.16 64.34 15.40 27.93 63.46 16.02 28.05 63.90 2 0 -3.56 -999 ? O2 NHE C1001s >THR^C 42 16.63 25.02 66.37 17.34 25.62 68.38 16.98 25.32 67.38 2 0 -4.29 -999 ? O2 NHE C1001s >GLY^C 43 14.34 21.99 66.24 15.07 21.78 66.58 14.70 21.88 66.41 1 0 6.15 -999 ? O2 NHE C1001 >LYS.C 44 13.77 18.61 67.92 10.63 16.70 72.74 12.20 17.66 70.33 2 0 13.35 -999 ? O2 NHE C1001 >SER~C 45 14.09 16.98 64.48 11.92 17.13 63.38 13.00 17.05 63.93 2 0 11.74 -999 ? O2 NHE C1001 >LEU~C 46 16.68 17.13 60.41 18.28 17.93 59.15 17.48 17.53 59.78 3 0 13.12 -999 ? O2 NHE C1001 >LYS~C 47 12.48 18.58 59.61 11.77 18.32 54.39 12.13 18.45 57.00 2 0 15.36 -999 ? O3 NHE C1001 >GLU~C 48 10.36 21.68 64.70 10.49 21.76 66.87 10.43 21.72 65.79 2 0 7.34 -999 ? O3 NHE C1001 >CYH~C 49 14.58 22.73 62.39 17.33 23.30 62.40 15.96 23.01 62.39 2 0 7.23 -999 ? O2 NHE C1001 >GLU~C 50 13.99 22.94 56.11 13.47 21.47 54.66 13.73 22.20 55.39 2 0 13.24 -999 ? O3 NHE C1001 >ALA~C 51 10.59 24.51 59.10 9.47 23.63 59.71 10.03 24.07 59.40 2 0 8.29 -999 ? O3 NHE C1001 >ASN~C 52 12.09 26.42 63.32 10.70 25.39 64.55 11.40 25.91 63.94 2 0 -3.85 -999 ? O3 NHE C1001s >LEU~C 53 15.61 27.36 59.36 17.51 28.33 58.74 16.56 27.85 59.05 3 0 7.78 -999 ? C2 NHE C1001 >GLN~C 54 10.65 28.81 55.00 10.48 27.91 53.11 10.56 28.36 54.05 2 0 12.64 -999 ? O3 NHE C1001 >ALA~C 55 9.69 30.75 59.34 8.98 30.11 60.50 9.33 30.43 59.92 2 0 6.16 -999 ? O3 NHE C1001 >ALA~C 56 12.49 32.93 60.79 13.69 32.42 61.62 13.09 32.68 61.20 2 0 4.63 -999 ? C2 NHE C1001 >LEU~C 57 14.26 32.70 56.27 15.14 33.04 54.28 14.70 32.87 55.28 3 0 10.84 -999 ? C2 NHE C1001 >GLU~C 58 9.44 32.92 54.72 7.75 31.91 54.03 8.59 32.41 54.37 2 0 12.77 -999 ? O3 NHE C1001 >ASP~C 59 9.63 36.47 60.63 7.77 35.65 61.06 8.70 36.06 60.84 2 0 9.31 -999 ? O3 NHE C1001 >TRP~C 60 16.60 39.45 58.85 17.13 38.83 55.00 16.87 39.14 56.92 3 0 10.60 -999 ? C2' NHE C1001 >LEU~C 61 12.35 38.38 54.05 12.78 38.79 51.98 12.57 38.59 53.01 3 0 14.77 -999 ? C2' NHE C1001 >LEU~C 62 7.89 39.96 56.57 5.85 40.48 56.60 6.87 40.22 56.58 3 0 15.16 -999 ? C2 NHE C1001 >PHE~C 63 11.48 43.55 60.84 12.20 45.47 62.78 11.84 44.51 61.81 3 0 12.42 -999 ? C4' NHE C1001 >LEU~C 64 14.52 43.39 55.85 16.05 43.65 54.40 15.29 43.52 55.12 3 0 14.72 -999 ? C2' NHE C1001 >LEU~C 65 10.18 43.88 52.63 10.93 42.78 50.82 10.55 43.33 51.73 3 0 18.50 -999 ? C2' NHE C1001 >SER~C 66 8.53 46.73 55.62 8.57 45.97 57.88 8.55 46.35 56.75 2 0 16.97 -999 ? C2' NHE C1001 >ARG~C 67 13.55 47.90 59.68 15.15 45.37 59.03 14.35 46.64 59.36 2 0 13.54 -999 ? C3' NHE C1001 >GLY.C 68 11.81 50.10 52.97 12.28 49.59 53.37 12.05 49.84 53.17 1 0 21.51 -999 ? C2' NHE C1001 >GLU.C 69 16.10 48.81 55.08 16.94 48.09 56.87 16.52 48.45 55.98 2 0 16.68 -999 ? C3' NHE C1001 >THR.C 70 16.51 45.92 50.09 17.59 47.17 48.64 17.05 46.55 49.36 2 0 16.36 -999 ? O3 NHE C1002 >PRO.C 71 16.01 41.47 49.92 17.32 42.99 50.92 16.67 42.23 50.42 3 0 14.01 -999 ? O3 NHE C1002 >PRO.C 72 21.32 40.76 53.13 20.69 41.58 51.12 21.00 41.17 52.13 3 0 12.70 -999 ? O2 NHE C1002 >PRO.C 73 23.56 41.64 47.02 21.98 40.30 47.98 22.77 40.97 47.50 3 0 9.40 -999 ? O3 NHE C1002 >LEU.C 74 21.39 35.20 48.06 20.80 35.17 50.15 21.09 35.19 49.10 3 0 7.23 -999 ? O2 NHE C1002 >GLY.C 75 24.94 35.71 44.68 24.35 36.31 44.88 24.65 36.01 44.78 1 0 -3.21 -999 ? O2 NHE C1002s >GLU.C 76 24.67 37.07 39.66 25.00 39.18 39.53 24.84 38.12 39.59 2 0 -6.29 -999 ? O3 NHE C1002s >VAL.C 77 19.72 36.41 43.34 18.75 34.48 43.83 19.23 35.45 43.59 3 0 4.99 -999 ? O3 NHE C1002 >ARG.C 78 21.08 42.18 42.99 21.96 41.04 40.28 21.52 41.61 41.64 2 0 7.82 -999 ? O3 NHE C1002 >ILE.C 79 14.32 41.30 46.69 13.18 40.75 47.42 13.75 41.02 47.05 3 0 13.36 -999 ? O3 NHE C1002 >GLY.D 3 3.55 27.56 52.76 3.52 26.77 53.14 3.53 27.16 52.95 1 0 15.51 -999 ? O3 NHE C1001 >MET?D 4 6.18 27.39 55.49 8.76 24.40 53.80 7.47 25.90 54.65 2 0 13.05 -999 ? O3 NHE C1001 >GLY~D 5 6.19 30.96 56.83 5.54 30.84 56.24 5.86 30.90 56.54 1 0 10.82 -999 ? O3 NHE C1001 >THR~D 6 4.08 34.11 56.90 3.96 35.71 58.34 4.02 34.91 57.62 2 0 12.95 -999 ? O3 NHE C1001 >LEU~D 7 6.44 35.59 52.89 7.32 37.65 52.97 6.88 36.62 52.93 3 0 15.80 -999 ? O3 NHE C1001 >THR~D 8 4.66 31.77 51.64 6.47 30.64 51.81 5.56 31.21 51.73 2 0 15.03 -999 ? O3 NHE C1001 >ARG~D 9 1.24 29.41 57.13 3.30 30.55 59.12 2.27 29.98 58.12 2 0 11.11 -999 ? O3 NHE C1001 >TYR~D 10 -0.61 36.63 51.94 -2.45 38.54 51.01 -1.53 37.58 51.47 3 0 21.54 -999 ? O3 NHE C1001 >LEU~D 11 2.72 33.28 48.15 4.03 34.98 47.67 3.37 34.13 47.91 3 0 20.46 -999 ? O3 NHE C1001 >GLU~D 12 -0.63 27.52 49.74 0.03 26.02 51.12 -0.30 26.77 50.43 2 0 19.09 -999 ? O3 NHE C1001 >GLU~D 13 -5.57 32.08 51.33 -6.86 30.39 51.21 -6.21 31.23 51.27 2 0 23.89 -999 ? O3 NHE C1001 >ALA~D 14 -3.63 33.81 47.08 -2.57 34.92 46.93 -3.10 34.37 47.01 2 0 24.55 -999 ? O3 NHE C1001 >MET?D 15 -2.81 31.23 44.40 -0.70 32.60 42.22 -1.76 31.92 43.31 2 0 23.95 -999 ? C2 NHE C1002 >ALA~D 16 -5.49 28.90 45.90 -5.63 28.48 47.35 -5.56 28.69 46.63 2 0 25.48 -999 ? O3 NHE C1001 >ARG~D 17 -8.32 33.68 48.53 -10.33 33.75 50.87 -9.33 33.72 49.70 2 0 27.32 -999 ? O3 NHE C1001 >ALA.D 18 -6.82 32.27 41.57 -5.42 31.88 40.96 -6.12 32.07 41.27 2 0 28.68 -999 ? C2 NHE C1002 >ARG^D 19 -12.20 30.50 39.39 -12.06 28.93 42.07 -12.13 29.72 40.73 2 0 -33.76 -999 ? O3 NHE C1001s >TYR^D 20 -6.73 30.12 35.85 -4.55 30.18 37.59 -5.64 30.15 36.72 3 0 29.45 -999 ? C2 NHE C1002 >GLU^D 21 -12.47 33.73 33.13 -14.33 32.99 32.42 -13.40 33.36 32.78 2 0 38.95 -999 ? C2 NHE C1002 >LEU^D 22 -11.43 29.85 27.83 -10.65 27.85 27.59 -11.04 28.85 27.71 3 0 37.42 -999 ? C2 NHE C1002 >ILE.D 23 -9.72 35.49 27.02 -8.87 36.19 27.86 -9.29 35.84 27.44 3 0 35.86 -999 ? O3 NHE C1002 >ALA.D 24 -10.18 34.56 22.59 -11.42 34.86 21.77 -10.80 34.71 22.18 2 0 40.26 -999 ? O3 NHE C1002 >ASP.D 25 -6.53 36.44 23.49 -5.05 37.89 23.38 -5.79 37.17 23.44 2 0 34.24 -999 ? O3 NHE C1002 >GLU.D 26 -2.21 37.10 22.13 -0.62 38.47 22.24 -1.42 37.78 22.18 2 0 31.44 -999 ? O3 NHE C1002 >GLU.D 27 -0.51 35.01 25.25 1.00 35.16 26.74 0.24 35.09 26.00 2 0 27.11 -999 ? O3 NHE C1002 >PRO.D 28 -5.26 30.24 24.50 -5.47 32.31 25.33 -5.37 31.28 24.91 3 0 33.50 -999 ? O3 NHE C1002 >TYR^D 29 -5.35 29.15 29.24 -6.07 26.69 28.12 -5.71 27.92 28.68 3 0 32.25 -999 ? C2 NHE C1002 >TYR^D 30 -7.76 36.63 32.24 -8.15 38.75 34.05 -7.95 37.69 33.14 3 0 32.87 -999 ? O3 NHE C1002 >GLY^D 31 -5.85 34.31 35.37 -5.78 35.11 35.08 -5.82 34.71 35.22 1 0 30.04 -999 ? O3 NHE C1002 >GLU^D 32 -9.00 37.05 37.90 -10.61 38.38 37.72 -9.81 37.72 37.81 2 0 34.67 -999 ? O3 NHE C1002 >ILE.D 33 -5.60 36.66 42.98 -4.63 36.07 43.77 -5.11 36.37 43.38 3 0 28.78 -999 ? O3 NHE C1002 >PRO.D 34 -11.16 36.24 42.28 -9.65 37.93 42.42 -10.41 37.09 42.35 3 0 33.44 -999 ? O3 NHE C1001 >ASP.D 35 -8.82 38.40 47.17 -10.04 36.67 47.25 -9.43 37.53 47.21 2 0 29.85 -999 ? O3 NHE C1001 >LEU.D 36 -4.92 40.56 44.98 -4.22 39.57 46.84 -4.57 40.07 45.91 3 0 28.19 -999 ? O3 NHE C1001 >PRO.D 37 -7.37 45.40 44.53 -7.12 43.73 43.03 -7.24 44.57 43.78 3 0 32.71 -999 ? O3 NHE C1002 >GLY.D 38 -4.74 44.36 39.66 -4.84 43.63 39.99 -4.79 43.99 39.82 1 0 30.31 -999 ? O3 NHE C1002 >VAL.D 39 -3.20 40.87 40.10 -2.11 40.00 41.76 -2.66 40.44 40.93 3 0 27.05 -999 ? O3 NHE C1002 >TRP^D 40 -4.99 42.29 36.01 -4.33 42.30 32.13 -4.66 42.29 34.07 3 0 30.48 -999 ? O3 NHE C1002 >ALA^D 41 -1.84 37.44 33.90 -0.80 36.54 34.57 -1.32 36.99 34.23 2 0 25.52 -999 ? O3 NHE C1002 >THR^D 42 -2.30 35.54 30.66 -2.63 37.18 29.28 -2.47 36.36 29.97 2 0 29.19 -999 ? O3 NHE C1002 >GLY^D 43 -0.58 32.54 29.04 -1.34 32.58 28.75 -0.96 32.56 28.90 1 0 27.25 -999 ? O3 NHE C1002 >LYS.D 44 -0.60 30.11 26.11 4.77 31.16 23.33 2.09 30.64 24.72 2 0 26.40 -999 ? O3 NHE C1002 >SER~D 45 -1.34 27.29 28.55 0.77 26.57 29.56 -0.28 26.93 29.05 2 0 26.34 -999 ? C2 NHE C1002 >LEU~D 46 -4.04 25.98 32.35 -5.96 26.45 33.28 -5.00 26.21 32.81 3 0 30.24 -999 ? C2 NHE C1002 >LYS~D 47 0.36 26.15 33.52 4.16 21.34 35.14 2.26 23.74 34.33 2 0 21.94 -999 ? C6' NHE C1002 >GLU~D 48 3.13 30.59 30.01 3.19 30.96 27.89 3.16 30.77 28.95 2 0 24.73 -999 ? O3 NHE C1002 >CYH~D 49 -0.72 31.48 32.93 -3.25 32.54 33.13 -1.99 32.01 33.03 2 0 28.12 -999 ? O3 NHE C1002 >GLU~D 50 -0.70 28.73 38.53 -0.56 26.80 39.37 -0.63 27.77 38.95 2 0 24.21 -999 ? N NHE C1002 >ALA~D 51 3.38 30.78 36.44 4.40 30.07 35.46 3.89 30.43 35.95 2 0 20.14 -999 ? C2 NHE C1002 >ASN~D 52 2.34 34.71 33.72 3.58 34.03 32.12 2.96 34.37 32.92 2 0 22.14 -999 ? O3 NHE C1002 >LEU~D 53 -1.18 34.22 37.86 -3.01 34.96 38.73 -2.09 34.59 38.29 3 0 25.83 -999 ? O3 NHE C1002 >GLN~D 54 3.60 32.80 42.47 4.11 31.00 43.42 3.86 31.90 42.94 2 0 19.09 -999 ? C2 NHE C1002 >ALA~D 55 5.20 36.20 39.18 5.76 36.10 37.73 5.48 36.15 38.46 2 0 18.37 -999 ? O3 NHE C1002 >ALA~D 56 2.77 39.15 39.10 1.54 39.22 38.24 2.16 39.19 38.67 2 0 22.95 -999 ? O3 NHE C1002 >LEU~D 57 0.94 36.96 43.06 -0.06 36.48 44.96 0.44 36.72 44.01 3 0 23.36 -999 ? O3 NHE C1002 >GLU~D 58 5.58 35.94 44.18 7.19 34.56 44.36 6.39 35.25 44.27 2 0 16.48 -999 ? C2 NHE C1002 >ASP~D 59 6.10 41.93 40.90 7.99 41.21 40.18 7.04 41.57 40.54 2 0 17.37 -999 ? O3 NHE C1002 >TRP~D 60 -0.77 44.33 43.04 -1.88 42.92 46.54 -1.32 43.63 44.79 3 0 26.95 -999 ? O3 NHE C1002 >LEU~D 61 3.10 40.54 47.59 2.75 39.89 49.65 2.92 40.22 48.62 3 0 22.45 -999 ? O3 NHE C1001 >LEU~D 62 7.75 42.99 46.02 9.87 43.35 46.23 8.81 43.17 46.12 3 0 18.08 -999 ? O3 NHE C1002 >PHE~D 63 4.03 48.35 44.79 3.10 51.00 44.60 3.56 49.68 44.70 3 0 25.81 -999 ? O3 NHE C1002 >LEU~D 64 1.76 45.99 49.25 -0.09 45.94 48.17 0.83 45.96 48.71 3 0 26.54 -999 ? C2 NHE C1001 >LEU~D 65 5.95 44.09 51.66 4.90 42.27 52.32 5.42 43.18 51.99 3 0 20.60 -999 ? C2 NHE C1001 >SER~D 66 8.18 47.78 50.56 8.06 48.32 48.18 8.12 48.05 49.37 2 0 22.31 -999 ? O3 NHE C1002 >ARG~D 67 4.01 52.40 48.14 0.91 52.50 48.33 2.46 52.45 48.24 2 0 30.20 -999 ? O3 NHE C1002 >GLY.D 68 5.09 49.38 54.64 4.55 49.38 54.01 4.82 49.38 54.32 1 0 22.78 -999 ? C2' NHE C1001 >GLU.D 69 0.90 50.51 52.35 -0.41 51.58 53.68 0.25 51.05 53.02 2 0 27.91 -999 ? C2' NHE C1001 >THR.D 70 -0.31 45.20 54.58 -0.86 45.40 56.67 -0.59 45.30 55.62 2 0 22.90 -999 ? O3 NHE C1001 >PRO.D 71 -0.68 41.37 52.47 -1.64 43.42 52.41 -1.16 42.39 52.44 3 0 23.14 -999 ? O3 NHE C1001 >PRO.D 72 -5.93 43.14 49.78 -5.15 42.53 51.82 -5.54 42.84 50.80 3 0 27.00 -999 ? O3 NHE C1001 >PRO.D 73 -8.19 40.78 55.49 -6.58 40.08 54.09 -7.38 40.43 54.79 3 0 25.17 -999 ? O3 NHE C1001 >LEU.D 74 -6.33 35.57 51.61 -5.56 36.57 49.81 -5.94 36.07 50.71 3 0 24.54 -999 ? O3 NHE C1001 >GLY.D 75 -9.84 34.32 54.85 -9.21 34.90 55.00 -9.53 34.61 54.92 1 0 25.09 -999 ? O3 NHE C1001 >GLU.D 76 -8.23 31.27 58.62 -9.20 30.00 60.04 -8.71 30.64 59.33 2 0 22.09 -999 ? O3 NHE C1001 >VAL.D 77 -4.55 34.25 56.04 -3.70 32.68 54.76 -4.13 33.46 55.40 3 0 19.76 -999 ? O3 NHE C1001 >ARG.D 78 -5.54 38.61 59.44 -8.56 38.12 58.95 -7.05 38.37 59.20 2 0 23.65 -999 ? O3 NHE C1001 >ILE.D 79 1.18 39.72 55.42 2.32 39.43 54.52 1.75 39.57 54.97 3 0 18.37 -999 ? O3 NHE C1001 >GLU.D 80 -0.67 40.47 61.37 -2.24 41.89 61.24 -1.45 41.18 61.31 2 0 19.93 -999 ? O3 NHE C1001 >LEU.D 81 4.32 45.04 59.06 3.97 45.56 56.98 4.14 45.30 58.02 3 0 19.17 -999 ? C2' NHE C1001 >PRO.D 82 7.65 41.37 61.12 6.42 43.08 61.93 7.04 42.23 61.52 3 0 13.96 -999 ? C2' NHE C1001 >HIS.D 83 9.33 45.62 65.84 10.38 44.24 67.01 9.85 44.93 66.43 3 0 12.30 -999 ? C4' NHE C1001