#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a03 n ALA 2 N 0.00 3.72 -0.86 -5.12 0.00 -1.26 -4.76 120.51 112.24 1a03 n ALA 2 Ca 0.00 -3.10 -0.30 0.00 0.00 0.00 0.00 53.44 50.04 1a03 n ALA 2 Cb 0.00 -3.51 0.17 0.00 0.00 0.00 0.00 19.45 16.11 1a03 n ALA 2 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1a03 s SER 3 N 4.58 2.68 0.28 0.00 1.04 -1.26 -4.70 113.70 116.33 1a03 s SER 3 Ca 0.53 1.77 0.01 0.00 0.48 0.00 0.00 55.95 58.74 1a03 s SER 3 Cb 0.14 -2.37 0.64 0.00 0.10 0.00 0.00 66.02 64.52 1a03 s SER 3 CO 0.08 -3.18 1.72 -0.65 0.98 0.00 0.00 173.24 172.19 1a03 h PRO 4 N -1.92 0.46 0.17 4.02 0.11 -1.99 0.11 132.00 132.96 1a03 h PRO 4 Ca -0.50 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.57 1a03 h PRO 4 Cb 1.29 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1a03 h PRO 4 CO 0.49 0.30 -0.08 1.25 -0.21 0.00 0.00 178.00 179.75 1a03 h LEU 5 N 0.47 -0.19 -0.41 2.35 6.46 -1.96 0.10 115.31 122.13 1a03 h LEU 5 Ca 0.51 -0.03 0.02 0.00 -0.12 0.00 0.00 57.88 58.27 1a03 h LEU 5 Cb 0.89 0.05 -0.03 0.00 -0.73 0.00 0.00 40.66 40.84 1a03 h LEU 5 CO -0.47 -0.09 0.23 0.44 -0.62 0.00 0.00 178.44 177.93 1a03 h ASP 6 N -0.27 0.36 -0.47 1.25 3.32 -1.62 0.42 116.42 119.40 1a03 h ASP 6 Ca -0.02 0.01 0.09 0.00 0.02 0.00 0.00 57.03 57.13 1a03 h ASP 6 Cb 0.21 -0.06 -0.07 0.00 0.22 0.00 0.00 39.33 39.63 1a03 h ASP 6 CO 0.04 0.26 0.03 -0.61 -1.72 0.00 0.00 179.24 177.24 1a03 h GLN 7 N 0.46 0.15 0.17 3.56 4.15 -0.72 0.49 115.11 123.36 1a03 h GLN 7 Ca 0.17 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.57 1a03 h GLN 7 Cb 0.04 -0.03 0.00 0.00 0.21 0.00 0.00 27.48 27.70 1a03 h GLN 7 CO -0.10 0.10 -0.08 0.00 -1.93 0.00 0.00 178.83 176.82 1a03 h ALA 8 N 1.40 -0.23 -0.87 3.38 0.00 0.67 0.57 119.26 124.18 1a03 h ALA 8 Ca 0.24 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 1a03 h ALA 8 Cb 0.34 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.18 1a03 h ALA 8 CO -0.37 -0.55 0.47 -0.84 0.00 0.00 0.00 179.25 177.96 1a03 h ILE 9 N -0.38 1.25 -0.10 0.00 3.07 -0.91 -0.06 117.51 120.39 1a03 h ILE 9 Ca -0.02 -0.64 0.04 0.00 1.55 0.00 0.00 64.86 65.79 1a03 h ILE 9 Cb 0.30 0.08 -0.06 0.00 -0.27 0.00 0.00 36.82 36.87 1a03 h ILE 9 CO 0.04 0.29 -0.31 1.23 -1.05 0.00 0.00 178.15 178.35 1a03 h GLY 10 N 1.23 -0.44 0.63 0.16 0.00 -0.46 0.10 103.07 104.29 1a03 h GLY 10 Ca 0.31 0.38 0.03 0.00 0.00 0.00 0.00 47.33 48.05 1a03 h GLY 10 CO -0.05 -0.22 -0.12 1.41 0.00 0.00 0.00 176.54 177.56 1a03 h LEU 11 N -0.41 -0.35 -0.04 3.11 4.07 -0.55 -1.46 115.31 119.68 1a03 h LEU 11 Ca 0.09 0.06 0.04 0.00 0.08 0.00 0.00 57.88 58.15 1a03 h LEU 11 Cb 0.54 0.16 -0.05 0.00 1.08 0.00 0.00 40.66 42.39 1a03 h LEU 11 CO -0.32 -0.16 -0.32 0.25 -1.08 0.00 0.00 178.44 176.81 1a03 h LEU 12 N -0.17 -0.96 -0.87 1.67 5.85 -0.38 0.17 115.31 120.62 1a03 h LEU 12 Ca 0.06 0.13 0.00 0.00 0.84 0.00 0.00 57.88 58.92 1a03 h LEU 12 Cb 0.26 0.39 -0.04 0.00 0.37 0.00 0.00 40.66 41.64 1a03 h LEU 12 CO -0.16 -0.37 0.56 0.16 -0.34 0.00 0.00 178.44 178.28 1a03 h ILE 13 N -0.45 1.23 -0.05 4.05 3.07 -0.74 0.35 117.51 124.98 1a03 h ILE 13 Ca 0.07 -0.45 0.04 0.00 1.55 0.00 0.00 64.86 66.07 1a03 h ILE 13 Cb 0.55 -0.03 -0.05 0.00 -0.27 0.00 0.00 36.82 37.02 1a03 h ILE 13 CO -0.29 0.23 -0.29 1.23 -1.05 0.00 0.00 178.15 177.99 1a03 h GLY 14 N 1.19 -0.41 0.33 0.16 0.00 -0.59 0.13 103.07 103.88 1a03 h GLY 14 Ca 0.32 0.35 0.06 0.00 0.00 0.00 0.00 47.33 48.06 1a03 h GLY 14 CO -0.07 -0.22 -0.10 -2.22 0.00 0.00 0.00 176.54 173.93 1a03 h ILE 15 N -0.40 0.63 -0.10 2.60 5.03 0.17 -0.83 117.51 124.62 1a03 h ILE 15 Ca 0.08 0.00 0.02 0.00 -0.12 0.00 0.00 64.86 64.84 1a03 h ILE 15 Cb 0.51 0.63 -0.03 0.00 -3.03 0.00 0.00 36.82 34.91 1a03 h ILE 15 CO -0.28 0.00 -0.06 0.15 -0.68 0.00 0.00 178.15 177.28 1a03 h PHE 16 N -0.04 -0.13 -0.47 1.37 3.57 -0.69 -2.66 116.94 117.89 1a03 h PHE 16 Ca 0.15 0.01 0.11 0.00 3.53 0.00 0.00 57.97 61.77 1a03 h PHE 16 Cb 0.27 0.07 -0.02 0.00 2.79 0.00 0.00 35.95 39.06 1a03 h PHE 16 CO -0.31 -0.09 0.33 1.25 -2.23 0.00 0.00 178.31 177.25 1a03 h HIS 17 N -0.06 0.17 -0.59 0.41 2.76 0.12 0.00 115.15 117.96 1a03 h HIS 17 Ca 0.06 0.00 0.12 0.00 -2.20 0.00 0.00 60.37 58.36 1a03 h HIS 17 Cb 0.14 -0.05 -0.11 0.00 1.55 0.00 0.00 27.41 28.94 1a03 h HIS 17 CO -0.17 0.08 -0.07 0.87 -1.30 0.00 0.00 177.93 177.33 1a03 h LYS 18 N 0.16 0.05 0.11 5.26 1.57 -0.81 0.23 116.57 123.15 1a03 h LYS 18 Ca 0.22 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.99 1a03 h LYS 18 Cb 0.66 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.96 1a03 h LYS 18 CO -0.03 0.04 -0.05 1.88 -0.57 0.00 0.00 179.45 180.71 1a03 h TYR 19 N 0.06 -0.14 -0.97 -1.35 0.05 -1.15 -3.37 116.97 110.10 1a03 h TYR 19 Ca 0.30 -0.00 0.11 0.00 0.05 0.00 0.00 58.73 59.18 1a03 h TYR 19 Cb 0.47 0.04 -0.08 0.00 1.01 0.00 0.00 36.73 38.18 1a03 h TYR 19 CO -0.42 -0.08 0.62 0.77 -1.05 0.00 0.00 178.16 178.00 1a03 h SER 20 N -0.69 0.90 -0.84 3.88 0.02 -1.24 -1.57 113.55 114.01 1a03 h SER 20 Ca -0.01 0.04 0.20 0.00 -0.84 0.00 0.00 61.79 61.17 1a03 h SER 20 Cb 0.11 -0.15 -0.12 0.00 0.14 0.00 0.00 62.40 62.38 1a03 h SER 20 CO 0.02 0.51 0.28 1.23 -1.14 0.00 0.00 176.83 177.73 1a03 h GLY 21 N 0.99 1.32 2.00 -3.77 0.00 -0.70 0.10 103.07 103.00 1a03 h GLY 21 Ca 0.47 -0.09 -0.01 0.00 0.00 0.00 0.00 47.33 47.70 1a03 h GLY 21 CO -0.23 -0.27 -0.05 0.50 0.00 0.00 0.00 176.54 176.50 1a03 h LYS 22 N 0.31 0.00 -0.47 4.80 1.57 -1.43 0.34 116.57 121.69 1a03 h LYS 22 Ca 0.51 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.29 1a03 h LYS 22 Cb 0.95 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.26 1a03 h LYS 22 CO -0.56 0.05 0.00 0.39 -0.57 0.00 0.00 179.45 178.76 1a03 n GLU 23 N -3.52 2.51 -1.09 3.15 1.02 0.26 -5.04 120.64 117.93 1a03 n GLU 23 Ca -0.02 -2.28 0.00 0.00 -0.02 0.00 0.00 57.16 54.84 1a03 n GLU 23 Cb 0.16 -1.46 0.00 0.00 -0.02 0.00 0.00 31.44 30.13 1a03 n GLU 23 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1a03 n GLY 24 N 1.26 -3.90 2.47 0.62 0.00 0.11 -4.77 105.19 100.98 1a03 n GLY 24 Ca 0.18 -0.54 -0.35 0.00 0.00 0.00 0.00 46.02 45.31 1a03 n GLY 24 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1a03 n ASP 25 N 0.49 6.95 -2.20 1.61 2.03 -1.16 -4.67 116.55 119.60 1a03 n ASP 25 Ca 0.00 -2.53 -0.15 0.00 0.52 0.00 0.00 54.79 52.63 1a03 n ASP 25 Cb 0.00 -1.42 -0.14 0.00 -0.72 0.00 0.00 41.12 38.83 1a03 n ASP 25 CO 0.00 0.00 0.00 2.29 -1.92 0.00 0.00 177.20 177.57 1a03 n LYS 26 N 4.16 2.12 -4.11 -0.67 2.85 -1.26 -4.70 118.16 116.54 1a03 n LYS 26 Ca 0.65 -1.11 -0.30 0.00 -1.05 0.00 0.00 58.31 56.51 1a03 n LYS 26 Cb 0.23 -2.08 -0.04 0.00 -0.65 0.00 0.00 35.03 32.49 1a03 n LYS 26 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1a03 n HIS 27 N 2.68 -1.59 -3.96 5.58 8.25 -1.26 -4.94 115.22 119.98 1a03 n HIS 27 Ca 0.45 0.74 -0.09 0.00 -0.26 0.00 0.00 57.72 58.56 1a03 n HIS 27 Cb 0.78 -3.29 -0.07 0.00 1.12 0.00 0.00 29.99 28.53 1a03 n HIS 27 CO 0.00 0.00 0.00 -0.08 0.64 0.00 0.00 176.34 176.90 1a03 s THR 28 N -3.83 0.08 -0.09 1.59 -1.32 -1.26 -0.81 115.64 110.00 1a03 s THR 28 Ca 0.24 -1.39 -0.03 0.00 -1.21 0.00 0.00 61.69 59.30 1a03 s THR 28 Cb -0.13 -1.79 0.05 0.00 -1.51 0.00 0.00 72.50 69.12 1a03 s THR 28 CO 0.92 -0.35 0.14 -0.22 -2.21 0.00 0.00 174.62 172.90 1a03 s LEU 29 N -2.96 -0.00 0.40 9.08 0.20 0.16 -4.47 118.68 121.10 1a03 s LEU 29 Ca 0.16 0.18 0.08 0.00 0.69 0.00 0.00 54.13 55.23 1a03 s LEU 29 Cb 0.04 0.15 -0.06 0.00 -0.43 0.00 0.00 46.19 45.88 1a03 s LEU 29 CO -0.01 -0.26 0.08 -0.55 -0.29 0.00 0.00 176.35 175.32 1a03 s SER 30 N 2.26 4.15 0.01 3.68 0.15 -1.26 -0.63 113.70 122.05 1a03 s SER 30 Ca 0.04 -1.18 -0.02 0.00 0.70 0.00 0.00 55.95 55.48 1a03 s SER 30 Cb -0.12 -0.45 -0.00 0.00 -1.71 0.00 0.00 66.02 63.73 1a03 s SER 30 CO -0.06 -0.44 0.12 1.17 1.20 0.00 0.00 173.24 175.22 1a03 n LYS 31 N -1.07 -0.03 0.17 5.44 4.81 -0.12 -0.21 118.16 127.14 1a03 n LYS 31 Ca -0.03 0.11 -0.16 0.00 -0.87 0.00 0.00 58.31 57.36 1a03 n LYS 31 Cb 0.65 -0.17 -0.09 0.00 0.02 0.00 0.00 35.03 35.44 1a03 n LYS 31 CO 0.00 0.00 0.00 -0.22 1.17 0.00 0.00 177.40 178.35 1a03 h LYS 32 N 0.00 -0.75 0.00 1.64 3.64 -1.89 0.78 116.57 119.99 1a03 h LYS 32 Ca 0.01 0.05 -0.06 0.00 -1.27 0.00 0.00 60.65 59.38 1a03 h LYS 32 Cb 0.03 0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 1a03 h LYS 32 CO -0.07 -0.50 -0.28 0.93 -2.27 0.00 0.00 179.45 177.26 1a03 h GLU 33 N -0.78 0.00 0.37 1.90 4.39 -0.97 -1.20 114.58 118.30 1a03 h GLU 33 Ca -0.03 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.66 1a03 h GLU 33 Cb 0.74 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.39 1a03 h GLU 33 CO -0.19 0.28 -0.18 1.25 -1.16 0.00 0.00 179.01 179.01 1a03 h LEU 34 N 0.00 -0.42 -0.01 1.33 7.12 -0.07 0.26 115.31 123.51 1a03 h LEU 34 Ca -0.00 -0.00 0.03 0.00 0.13 0.00 0.00 57.88 58.03 1a03 h LEU 34 Cb 0.56 0.11 -0.04 0.00 -0.53 0.00 0.00 40.66 40.77 1a03 h LEU 34 CO 0.04 -0.28 -0.19 0.50 -0.13 0.00 0.00 178.44 178.38 1a03 h LYS 35 N -0.53 -0.29 -0.33 1.25 1.63 -0.51 -0.42 116.57 117.37 1a03 h LYS 35 Ca -0.05 0.02 0.06 0.00 -0.85 0.00 0.00 60.65 59.83 1a03 h LYS 35 Cb 0.40 0.06 -0.06 0.00 -0.60 0.00 0.00 32.23 32.04 1a03 h LYS 35 CO 0.08 -0.19 -0.05 0.93 -3.45 0.00 0.00 179.45 176.77 1a03 h GLU 36 N -0.30 0.03 0.40 1.90 5.08 -1.14 -0.43 114.58 120.13 1a03 h GLU 36 Ca 0.06 -0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1a03 h GLU 36 Cb 0.38 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.59 1a03 h GLU 36 CO -0.18 0.02 -0.51 1.25 -1.00 0.00 0.00 179.01 178.58 1a03 h LEU 37 N 0.03 -1.45 -0.68 1.33 5.85 0.05 0.45 115.31 120.90 1a03 h LEU 37 Ca 0.16 0.13 0.04 0.00 0.84 0.00 0.00 57.88 59.05 1a03 h LEU 37 Cb 0.24 0.49 -0.05 0.00 0.37 0.00 0.00 40.66 41.72 1a03 h LEU 37 CO -0.32 -0.64 0.41 0.16 -0.34 0.00 0.00 178.44 177.71 1a03 h ILE 38 N -0.94 1.05 -0.17 4.05 3.07 -0.86 0.26 117.51 123.97 1a03 h ILE 38 Ca -0.05 -0.27 0.01 0.00 1.55 0.00 0.00 64.86 66.11 1a03 h ILE 38 Cb 0.85 0.20 -0.02 0.00 -0.27 0.00 0.00 36.82 37.58 1a03 h ILE 38 CO -0.13 0.14 0.06 -0.61 -1.05 0.00 0.00 178.15 176.57 1a03 h GLN 39 N 0.79 0.14 0.01 0.16 5.75 -0.74 -0.75 115.11 120.47 1a03 h GLN 39 Ca 0.28 -0.01 -0.22 0.00 -0.15 0.00 0.00 58.65 58.55 1a03 h GLN 39 Cb 0.07 -0.03 -0.00 0.00 1.07 0.00 0.00 27.48 28.59 1a03 h GLN 39 CO -0.13 0.09 -0.95 0.87 -2.65 0.00 0.00 178.83 176.06 1a03 h LYS 40 N 0.15 0.35 -0.34 1.69 1.57 -0.58 -2.94 116.57 116.47 1a03 h LYS 40 Ca 0.07 -0.40 0.06 0.00 -1.87 0.00 0.00 60.65 58.51 1a03 h LYS 40 Cb 0.04 0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.44 1a03 h LYS 40 CO -0.07 1.08 0.23 1.49 -0.57 0.00 0.00 179.45 181.62 1a03 h GLU 41 N 0.19 0.20 -3.71 3.15 4.81 -0.33 -3.14 114.58 115.75 1a03 h GLU 41 Ca -0.08 -0.01 -0.37 0.00 -0.13 0.00 0.00 59.36 58.77 1a03 h GLU 41 Cb 1.59 -0.04 0.02 0.00 0.63 0.00 0.00 28.75 30.95 1a03 h GLU 41 CO 0.16 0.13 2.30 -0.11 -0.73 0.00 0.00 179.01 180.76 1a03 n LEU 42 N -4.48 3.98 -4.83 1.64 0.00 -0.30 -4.88 117.00 108.14 1a03 n LEU 42 Ca 0.04 -2.58 -0.32 0.00 0.00 0.00 0.00 56.01 53.15 1a03 n LEU 42 Cb 0.27 -1.00 0.00 0.00 0.00 0.00 0.00 43.42 42.70 1a03 n LEU 42 CO 0.35 0.13 0.70 0.28 0.00 0.00 0.00 177.39 178.86 1a03 s THR 43 N 3.97 4.26 0.37 1.96 -1.32 -1.19 -4.95 115.64 118.73 1a03 s THR 43 Ca 0.37 0.94 0.26 0.00 -1.21 0.00 0.00 61.69 62.05 1a03 s THR 43 Cb 0.09 -3.59 0.27 0.00 -1.51 0.00 0.00 72.50 67.77 1a03 s THR 43 CO 0.00 -0.76 2.02 0.16 -2.21 0.00 0.00 174.62 173.83 1a03 h ILE 44 N 0.21 0.60 -0.41 5.08 3.07 -1.92 -3.36 117.51 120.77 1a03 h ILE 44 Ca -0.46 -0.66 0.05 0.00 1.55 0.00 0.00 64.86 65.34 1a03 h ILE 44 Cb 1.20 1.43 -0.06 0.00 -0.27 0.00 0.00 36.82 39.12 1a03 h ILE 44 CO 0.59 0.14 -0.21 0.61 -1.05 0.00 0.00 178.15 178.24 1a03 n GLY 45 N -0.54 -0.98 2.34 0.16 0.00 -1.26 -0.77 105.19 104.14 1a03 n GLY 45 Ca -0.01 0.48 -0.18 0.00 0.00 0.00 0.00 46.02 46.30 1a03 n GLY 45 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1a03 n SER 46 N -4.55 1.43 0.00 1.61 3.41 -1.26 -5.07 113.62 109.18 1a03 n SER 46 Ca 0.02 -3.08 0.00 0.00 -0.26 0.00 0.00 58.87 55.55 1a03 n SER 46 Cb 0.13 -0.60 0.00 0.00 -0.26 0.00 0.00 64.21 63.48 1a03 n SER 46 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1a03 n LYS 47 N 0.16 0.00 -0.18 4.33 5.02 0.05 -0.02 118.16 127.52 1a03 n LYS 47 Ca 0.24 0.00 -0.06 0.00 -2.02 0.00 0.00 58.31 56.47 1a03 n LYS 47 Cb 0.64 0.00 0.03 0.00 -0.02 0.00 0.00 35.03 35.68 1a03 n LYS 47 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1a03 h LEU 48 N 0.00 0.60 -0.59 -0.35 5.85 -1.91 0.13 115.31 119.03 1a03 h LEU 48 Ca 0.00 -0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.66 1a03 h LEU 48 Cb 0.00 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 40.86 1a03 h LEU 48 CO 0.00 0.43 0.20 -0.61 -0.34 0.00 0.00 178.44 178.12 1a03 h GLN 49 N 0.71 0.91 -0.43 1.25 5.75 -0.85 0.75 115.11 123.19 1a03 h GLN 49 Ca 0.20 -0.19 -0.06 0.00 -0.15 0.00 0.00 58.65 58.45 1a03 h GLN 49 Cb -0.07 -0.14 -0.02 0.00 1.07 0.00 0.00 27.48 28.33 1a03 h GLN 49 CO -0.05 0.81 0.03 -0.44 -2.65 0.00 0.00 178.83 176.53 1a03 h ASP 50 N 0.83 0.73 -0.87 -0.69 3.32 -0.65 0.71 116.42 119.80 1a03 h ASP 50 Ca 0.19 -0.29 0.14 0.00 0.02 0.00 0.00 57.03 57.09 1a03 h ASP 50 Cb 0.27 -0.19 -0.09 0.00 0.22 0.00 0.00 39.33 39.53 1a03 h ASP 50 CO -0.01 0.83 0.48 0.00 -1.72 0.00 0.00 179.24 178.82 1a03 h ALA 51 N 0.92 1.31 -0.68 3.45 0.00 -0.40 0.22 119.26 124.08 1a03 h ALA 51 Ca 0.13 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 1a03 h ALA 51 Cb 0.44 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 1a03 h ALA 51 CO 0.02 -0.01 0.30 1.49 0.00 0.00 0.00 179.25 181.04 1a03 h GLU 52 N 0.71 1.00 -0.45 0.00 4.81 -0.34 0.12 114.58 120.44 1a03 h GLU 52 Ca 0.46 -0.17 -0.02 0.00 -0.13 0.00 0.00 59.36 59.51 1a03 h GLU 52 Cb 0.59 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.78 1a03 h GLU 52 CO -0.33 0.82 0.21 0.82 -0.73 0.00 0.00 179.01 179.80 1a03 h ILE 53 N 0.96 1.19 -0.44 2.32 5.03 0.16 0.76 117.51 127.48 1a03 h ILE 53 Ca 0.23 -0.54 0.03 0.00 -0.12 0.00 0.00 64.86 64.46 1a03 h ILE 53 Cb 0.17 0.71 -0.03 0.00 -3.03 0.00 0.00 36.82 34.63 1a03 h ILE 53 CO -0.02 0.21 0.25 0.58 -0.68 0.00 0.00 178.15 178.48 1a03 h VAL 54 N 0.58 1.02 -0.55 1.67 2.07 -0.49 0.54 116.25 121.09 1a03 h VAL 54 Ca 0.15 -0.17 0.05 0.00 0.82 0.00 0.00 66.70 67.56 1a03 h VAL 54 Cb 0.13 0.48 -0.05 0.00 -1.52 0.00 0.00 31.29 30.33 1a03 h VAL 54 CO -0.02 0.09 0.27 0.50 0.02 0.00 0.00 177.57 178.43 1a03 h LYS 55 N 0.50 0.50 -0.01 1.57 3.64 -0.32 0.13 116.57 122.58 1a03 h LYS 55 Ca 0.18 -0.03 0.01 0.00 -1.27 0.00 0.00 60.65 59.54 1a03 h LYS 55 Cb 0.04 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 31.74 1a03 h LYS 55 CO -0.10 0.33 -0.05 1.25 -2.27 0.00 0.00 179.45 178.61 1a03 h LEU 56 N 0.51 -0.14 -0.24 5.20 5.85 -0.12 0.19 115.31 126.57 1a03 h LEU 56 Ca 0.25 0.02 0.06 0.00 0.84 0.00 0.00 57.88 59.05 1a03 h LEU 56 Cb 0.18 0.06 -0.08 0.00 0.37 0.00 0.00 40.66 41.20 1a03 h LEU 56 CO -0.18 -0.07 -0.40 0.24 -0.34 0.00 0.00 178.44 177.69 1a03 h MET 57 N -0.08 -0.39 -0.70 1.25 2.86 -0.43 -0.45 114.93 116.99 1a03 h MET 57 Ca 0.02 0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.74 1a03 h MET 57 Cb 0.11 0.09 -0.05 0.00 0.06 0.00 0.00 31.60 31.81 1a03 h MET 57 CO -0.06 -0.26 0.42 -0.44 1.06 0.00 0.00 176.91 177.63 1a03 h ASP 58 N -0.40 0.65 0.01 1.22 3.32 -0.43 0.12 116.42 120.92 1a03 h ASP 58 Ca 0.11 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 1a03 h ASP 58 Cb 0.59 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.02 1a03 h ASP 58 CO -0.46 0.44 -0.01 -0.78 -1.72 0.00 0.00 179.24 176.71 1a03 h ASP 59 N 0.79 -0.01 -0.24 6.45 3.58 -0.06 0.37 116.42 127.30 1a03 h ASP 59 Ca 0.30 -0.05 -0.05 0.00 0.42 0.00 0.00 57.03 57.65 1a03 h ASP 59 Cb 0.11 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.15 1a03 h ASP 59 CO -0.15 0.04 -0.04 -0.07 -2.88 0.00 0.00 179.24 176.15 1a03 h LEU 60 N -0.06 0.45 0.47 2.28 -0.00 -0.78 -3.30 115.31 114.37 1a03 h LEU 60 Ca -0.00 -0.35 -0.02 0.00 -0.00 0.00 0.00 57.88 57.51 1a03 h LEU 60 Cb 0.06 -0.12 0.00 0.00 -0.00 0.00 0.00 40.66 40.60 1a03 h LEU 60 CO 0.00 0.69 -0.23 -0.78 -0.00 0.00 0.00 178.44 178.13 1a03 h ASP 61 N 0.20 -0.53 0.00 -0.43 3.58 -0.75 -3.46 116.42 115.04 1a03 h ASP 61 Ca 0.06 -0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.43 1a03 h ASP 61 Cb 0.48 0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.67 1a03 h ASP 61 CO 0.02 -0.17 0.00 -2.11 -2.88 0.00 0.00 179.24 174.10 1a03 n ARG 62 N -5.24 0.00 0.42 0.28 1.85 0.13 -4.01 116.66 110.09 1a03 n ARG 62 Ca -0.10 0.00 -0.18 0.00 -1.00 0.00 0.00 57.85 56.56 1a03 n ARG 62 Cb 0.30 0.00 -0.09 0.00 -1.05 0.00 0.00 32.46 31.62 1a03 n ARG 62 CO 0.00 0.00 0.00 -0.97 -0.01 0.00 0.00 177.63 176.65 1a03 h ASN 63 N 0.00 -0.90 0.00 2.89 -1.24 -1.89 -3.46 115.58 110.99 1a03 h ASN 63 Ca 0.00 0.02 0.00 0.00 0.71 0.00 0.00 56.30 57.03 1a03 h ASN 63 Cb 0.00 0.23 0.00 0.00 0.73 0.00 0.00 38.32 39.28 1a03 h ASN 63 CO 0.00 -0.61 0.00 1.17 -1.29 0.00 0.00 177.43 176.70 1a03 n LYS 64 N -5.53 0.00 -1.47 6.67 4.81 -1.26 -4.80 118.16 116.58 1a03 n LYS 64 Ca -0.14 0.00 -0.35 0.00 -0.87 0.00 0.00 58.31 56.94 1a03 n LYS 64 Cb 0.43 -0.09 -0.07 0.00 0.02 0.00 0.00 35.03 35.32 1a03 n LYS 64 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1a03 n ASP 65 N 1.62 2.47 -3.42 3.14 2.03 -1.26 -3.88 116.55 117.25 1a03 n ASP 65 Ca 0.00 -2.65 -0.02 0.00 0.52 0.00 0.00 54.79 52.64 1a03 n ASP 65 Cb 0.00 -1.34 0.02 0.00 -0.72 0.00 0.00 41.12 39.08 1a03 n ASP 65 CO 0.00 0.00 0.00 -1.58 -1.92 0.00 0.00 177.20 173.70 1a03 s GLN 66 N 6.11 1.16 -0.14 -0.67 0.74 -1.26 -5.03 119.66 120.57 1a03 s GLN 66 Ca 0.65 -0.76 -0.01 0.00 0.05 0.00 0.00 55.36 55.29 1a03 s GLN 66 Cb 0.07 0.32 -0.02 0.00 1.10 0.00 0.00 33.01 34.48 1a03 s GLN 66 CO 0.16 -0.55 -0.10 -1.21 -0.55 0.00 0.00 175.29 173.04 1a03 s GLU 67 N -2.05 3.46 -0.12 1.67 8.01 -1.26 -0.95 118.70 127.45 1a03 s GLU 67 Ca 0.24 -0.64 -0.04 0.00 0.01 0.00 0.00 54.97 54.55 1a03 s GLU 67 Cb -0.03 -2.73 -0.03 0.00 -4.31 0.00 0.00 34.13 27.04 1a03 s GLU 67 CO 0.05 0.19 0.00 0.08 0.01 0.00 0.00 175.26 175.59 1a03 s VAL 68 N 0.43 4.31 0.25 2.63 1.01 0.19 -4.97 120.40 124.25 1a03 s VAL 68 Ca -0.08 -0.23 -0.07 0.00 0.00 0.00 0.00 61.98 61.60 1a03 s VAL 68 Cb -0.15 -2.86 -0.06 0.00 0.00 0.00 0.00 36.38 33.30 1a03 s VAL 68 CO 0.04 0.55 0.54 0.21 0.00 0.00 0.00 175.10 176.44 1a03 s ASN 69 N -0.30 6.54 0.32 3.32 3.84 -1.26 -0.66 114.94 126.73 1a03 s ASN 69 Ca 0.06 0.81 0.07 0.00 0.21 0.00 0.00 52.86 54.02 1a03 s ASN 69 Cb -0.12 -2.18 0.89 0.00 -0.55 0.00 0.00 41.25 39.29 1a03 s ASN 69 CO 0.02 -0.12 1.60 0.15 -2.79 0.00 0.00 177.10 175.96 1a03 h PHE 70 N 2.19 0.33 -0.20 0.43 3.57 -1.31 0.21 116.94 122.16 1a03 h PHE 70 Ca -0.47 0.06 -0.06 0.00 3.53 0.00 0.00 57.97 61.03 1a03 h PHE 70 Cb 1.18 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.92 1a03 h PHE 70 CO 0.60 -0.36 -0.12 0.37 -2.23 0.00 0.00 178.31 176.57 1a03 h GLN 71 N 0.09 0.32 -0.22 1.11 5.75 -1.94 0.13 115.11 120.35 1a03 h GLN 71 Ca 0.65 -0.08 -0.08 0.00 -0.15 0.00 0.00 58.65 58.99 1a03 h GLN 71 Cb 1.45 -0.04 -0.00 0.00 1.07 0.00 0.00 27.48 29.95 1a03 h GLN 71 CO -0.79 0.45 -0.16 0.93 -2.65 0.00 0.00 178.83 176.61 1a03 h GLU 72 N 0.31 0.50 -0.52 1.69 3.07 -1.00 0.40 114.58 119.03 1a03 h GLU 72 Ca 0.06 -0.24 0.10 0.00 -0.50 0.00 0.00 59.36 58.78 1a03 h GLU 72 Cb 0.40 -0.00 -0.09 0.00 -0.84 0.00 0.00 28.75 28.22 1a03 h GLU 72 CO 0.02 0.81 -0.04 -0.92 -1.40 0.00 0.00 179.01 177.48 1a03 h TYR 73 N 0.20 -0.11 0.36 4.33 3.20 -0.65 0.16 116.97 124.46 1a03 h TYR 73 Ca 0.04 0.04 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 1a03 h TYR 73 Cb 0.69 0.13 0.00 0.00 1.54 0.00 0.00 36.73 39.08 1a03 h TYR 73 CO 0.07 -0.16 -0.19 0.82 -1.64 0.00 0.00 178.16 177.06 1a03 h ILE 74 N 0.08 0.61 -0.68 1.81 1.08 -0.65 0.28 117.51 120.03 1a03 h ILE 74 Ca 0.26 0.00 0.11 0.00 -0.39 0.00 0.00 64.86 64.84 1a03 h ILE 74 Cb 0.41 0.61 -0.08 0.00 -3.07 0.00 0.00 36.82 34.68 1a03 h ILE 74 CO -0.47 0.00 0.29 0.74 -0.69 0.00 0.00 178.15 178.03 1a03 h THR 75 N -0.51 0.77 -0.59 -0.27 2.02 -0.44 -0.32 112.91 113.57 1a03 h THR 75 Ca -0.04 -0.17 -0.01 0.00 0.77 0.00 0.00 66.41 66.95 1a03 h THR 75 Cb 0.40 0.24 -0.03 0.00 -1.74 0.00 0.00 68.15 67.02 1a03 h THR 75 CO 0.06 0.09 0.32 0.15 0.37 0.00 0.00 175.52 176.51 1a03 h PHE 76 N 0.49 0.82 -0.60 3.16 3.57 -0.46 -0.68 116.94 123.25 1a03 h PHE 76 Ca 0.35 -0.02 0.10 0.00 3.53 0.00 0.00 57.97 61.93 1a03 h PHE 76 Cb 0.44 -0.26 -0.08 0.00 2.79 0.00 0.00 35.95 38.84 1a03 h PHE 76 CO -0.14 0.60 0.19 1.25 -2.23 0.00 0.00 178.31 177.97 1a03 h LEU 77 N 0.80 0.14 0.44 0.59 5.85 0.11 0.21 115.31 123.46 1a03 h LEU 77 Ca 0.21 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 59.01 1a03 h LEU 77 Cb 0.05 0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.15 1a03 h LEU 77 CO -0.03 0.09 -0.49 1.23 -0.34 0.00 0.00 178.44 178.89 1a03 h GLY 78 N 0.35 -1.19 0.32 3.75 0.00 -0.47 0.11 103.07 105.93 1a03 h GLY 78 Ca 0.30 0.57 0.07 0.00 0.00 0.00 0.00 47.33 48.28 1a03 h GLY 78 CO -0.34 -0.35 -0.05 0.00 0.00 0.00 0.00 176.54 175.80 1a03 h ALA 79 N -0.76 0.30 0.18 3.60 0.00 -0.42 0.11 119.26 122.28 1a03 h ALA 79 Ca -0.05 0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1a03 h ALA 79 Cb 0.84 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.85 1a03 h ALA 79 CO -0.09 -0.43 -0.33 1.25 0.00 0.00 0.00 179.25 179.65 1a03 h LEU 80 N 0.05 -0.97 -1.73 0.00 5.85 -0.54 -2.99 115.31 114.97 1a03 h LEU 80 Ca 0.18 0.09 0.06 0.00 0.84 0.00 0.00 57.88 59.06 1a03 h LEU 80 Cb 0.27 0.34 -0.02 0.00 0.37 0.00 0.00 40.66 41.62 1a03 h LEU 80 CO -0.35 -0.39 0.29 0.00 -0.34 0.00 0.00 178.44 177.65 1a03 h ALA 81 N -1.03 1.98 0.00 1.25 0.00 -0.26 -0.03 119.26 121.16 1a03 h ALA 81 Ca -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1a03 h ALA 81 Cb 0.52 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1a03 h ALA 81 CO -0.12 -0.05 0.03 -0.12 0.00 0.00 0.00 179.25 178.98 1a03 n MET 82 N -4.47 0.11 -0.27 0.00 0.00 0.34 -1.34 117.12 111.49 1a03 n MET 82 Ca 0.05 0.61 0.29 0.00 -0.00 0.00 0.00 57.70 58.66 1a03 n MET 82 Cb 0.25 -1.91 0.68 0.00 0.00 0.00 0.00 33.22 32.24 1a03 n MET 82 CO 0.00 0.00 0.00 0.97 0.00 0.00 0.00 175.97 176.94 1a03 h ILE 83 N 0.00 0.49 0.00 1.12 2.10 -1.06 -2.45 117.51 117.72 1a03 h ILE 83 Ca 0.00 -0.04 -0.41 0.00 1.08 0.00 0.00 64.86 65.49 1a03 h ILE 83 Cb 0.07 0.38 0.00 0.00 -1.09 0.00 0.00 36.82 36.18 1a03 h ILE 83 CO 0.00 0.02 2.26 -1.22 -1.08 0.00 0.00 178.15 178.13 1a03 n TYR 84 N -4.32 1.34 0.82 2.19 4.01 -0.45 -4.71 117.16 116.04 1a03 n TYR 84 Ca 0.23 -2.12 0.00 0.00 -0.16 0.00 0.00 57.90 55.84 1a03 n TYR 84 Cb 1.04 -1.86 0.00 0.00 -0.31 0.00 0.00 39.34 38.22 1a03 n TYR 84 CO 0.00 0.00 0.00 0.27 -0.46 0.00 0.00 176.86 176.67 1a03 n ASN 85 N 3.54 1.52 0.00 7.72 6.94 -0.92 -1.14 115.26 132.91 1a03 n ASN 85 Ca 0.53 -1.64 0.00 0.00 -0.02 0.00 0.00 54.58 53.45 1a03 n ASN 85 Cb 0.33 -0.41 0.00 0.00 -2.36 0.00 0.00 39.78 37.34 1a03 n ASN 85 CO 0.00 0.00 0.00 -1.84 -1.03 0.00 0.00 177.26 174.39 1a03 n GLU 86 N 0.30 0.07 -0.11 -3.83 -0.00 -1.26 -0.80 120.64 115.02 1a03 n GLU 86 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.16 57.05 1a03 n GLU 86 Cb 0.29 -0.83 -0.03 0.00 -0.00 0.00 0.00 31.44 30.87 1a03 n GLU 86 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1a03 h ALA 87 N 0.00 0.42 -2.55 -1.84 0.00 -1.85 -3.17 119.26 110.27 1a03 h ALA 87 Ca 0.00 -0.27 -0.79 0.00 0.00 0.00 0.00 54.91 53.85 1a03 h ALA 87 Cb 0.66 -0.11 -0.29 0.00 0.00 0.00 0.00 17.79 18.04 1a03 h ALA 87 CO 0.00 0.23 0.39 1.28 0.00 0.00 0.00 179.25 181.15 1a03 n LEU 88 N -4.50 5.39 -4.67 0.00 4.32 -0.30 -5.04 117.00 112.21 1a03 n LEU 88 Ca -0.03 -5.07 -0.48 0.00 -0.02 0.00 0.00 56.01 50.41 1a03 n LEU 88 Cb 0.30 -1.40 -0.05 0.00 -1.62 0.00 0.00 43.42 40.65 1a03 n LEU 88 CO 0.40 1.41 1.53 1.17 -1.22 0.00 0.00 177.39 180.68 1a03 n LYS 89 N 2.51 2.14 0.00 3.23 4.81 -1.20 -4.19 118.16 125.46 1a03 n LYS 89 Ca 0.24 0.77 0.00 0.00 -0.87 0.00 0.00 58.31 58.45 1a03 n LYS 89 Cb 0.38 -2.68 0.00 0.00 0.02 0.00 0.00 35.03 32.76 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98