#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1du3 s SER 22 N 0.00 -0.11 0.35 6.43 0.01 -1.26 -3.11 113.70 116.00 1du3 s SER 22 Ca 0.00 -0.56 -0.13 0.00 1.31 0.00 0.00 55.95 56.57 1du3 s SER 22 Cb 0.00 0.47 -0.08 0.00 0.21 0.00 0.00 66.02 66.63 1du3 s SER 22 CO 0.00 -0.90 0.73 -2.16 0.41 0.00 0.00 173.24 171.32 1du3 s PRO 23 N -3.88 3.89 -0.35 12.44 0.05 -1.26 -4.80 135.00 141.09 1du3 s PRO 23 Ca 0.09 0.54 -0.12 0.00 0.05 0.00 0.00 61.00 61.56 1du3 s PRO 23 Cb 0.02 -2.43 0.00 0.00 0.05 0.00 0.00 34.50 32.14 1du3 s PRO 23 CO -0.06 0.09 0.22 -1.54 0.05 0.00 0.00 177.00 175.76 1du3 s SER 24 N -2.66 5.86 -1.01 6.66 1.04 -0.12 -4.58 113.70 118.90 1du3 s SER 24 Ca 0.52 -0.66 -0.13 0.00 0.48 0.00 0.00 55.95 56.16 1du3 s SER 24 Cb -0.10 -2.08 -0.01 0.00 0.10 0.00 0.00 66.02 63.92 1du3 s SER 24 CO 0.24 -0.30 0.76 -0.62 0.98 0.00 0.00 173.24 174.30 1du3 n GLU 25 N 5.06 -1.37 -0.93 4.02 -0.58 -1.26 -2.80 120.64 122.77 1du3 n GLU 25 Ca -0.12 0.73 0.00 0.00 -0.42 0.00 0.00 57.16 57.35 1du3 n GLU 25 Cb 0.48 -4.31 0.00 0.00 -0.57 0.00 0.00 31.44 27.04 1du3 n GLU 25 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1du3 n GLY 26 N -1.65 0.32 3.11 0.62 0.00 -1.26 -5.01 105.19 101.32 1du3 n GLY 26 Ca -0.11 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.75 1du3 n GLY 26 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1du3 s LEU 27 N 0.00 2.22 0.06 0.99 1.43 -1.12 -4.65 118.68 117.61 1du3 s LEU 27 Ca 0.00 -0.51 0.05 0.00 -1.03 0.00 0.00 54.13 52.63 1du3 s LEU 27 Cb 0.00 -0.38 -0.04 0.00 0.03 0.00 0.00 46.19 45.80 1du3 s LEU 27 CO 0.00 -0.09 -0.04 0.00 0.23 0.00 0.00 176.35 176.45 1du3 s PRO 29 N -1.97 1.66 0.62 0.00 0.04 -1.26 -0.89 135.00 133.21 1du3 s PRO 29 Ca 0.22 0.65 -0.18 0.00 0.04 0.00 0.00 61.00 61.72 1du3 s PRO 29 Cb -0.11 -1.87 -0.05 0.00 0.04 0.00 0.00 34.50 32.51 1du3 s PRO 29 CO 0.13 -1.92 0.88 -2.30 0.04 0.00 0.00 177.00 173.84 1du3 n PRO 30 N -3.64 0.75 -0.71 0.56 -0.02 -1.26 -2.00 135.00 128.69 1du3 n PRO 30 Ca 0.07 0.30 0.00 0.00 -2.02 0.00 0.00 63.50 61.85 1du3 n PRO 30 Cb 0.56 -2.09 0.00 0.00 -0.02 0.00 0.00 33.50 31.95 1du3 n PRO 30 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1du3 n GLY 31 N 1.37 0.75 3.32 -1.23 0.00 -0.69 -4.97 105.19 103.74 1du3 n GLY 31 Ca 0.13 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.98 1du3 n GLY 31 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1du3 s HIS 32 N -2.73 1.49 -0.05 1.61 3.76 -0.85 -0.30 115.29 118.23 1du3 s HIS 32 Ca 0.00 -1.52 -0.14 0.00 -0.15 0.00 0.00 55.06 53.25 1du3 s HIS 32 Cb 0.00 -0.54 0.03 0.00 1.11 0.00 0.00 32.58 33.17 1du3 s HIS 32 CO 0.00 -0.89 0.32 -3.38 -0.85 0.00 0.00 174.74 169.93 1du3 s HIS 33 N -3.49 -0.24 0.57 1.40 -3.43 0.04 -4.77 115.29 105.37 1du3 s HIS 33 Ca 0.38 0.45 -0.15 0.00 -0.80 0.00 0.00 55.06 54.94 1du3 s HIS 33 Cb 0.02 0.10 -0.05 0.00 -1.43 0.00 0.00 32.58 31.23 1du3 s HIS 33 CO 0.23 -0.32 1.02 -1.50 -2.00 0.00 0.00 174.74 172.17 1du3 s ILE 34 N -0.87 4.24 0.98 -5.38 2.07 -0.43 -1.70 121.20 120.10 1du3 s ILE 34 Ca -0.09 1.00 -0.14 0.00 -1.41 0.00 0.00 60.65 60.00 1du3 s ILE 34 Cb -0.04 -3.58 0.18 0.00 0.13 0.00 0.00 42.46 39.14 1du3 s ILE 34 CO 0.03 -0.68 1.16 -0.94 -1.91 0.00 0.00 174.94 172.60 1du3 s SER 35 N -3.14 2.91 0.19 4.50 1.04 -0.49 -4.44 113.70 114.27 1du3 s SER 35 Ca 0.60 0.79 0.02 0.00 0.48 0.00 0.00 55.95 57.84 1du3 s SER 35 Cb -0.13 -1.21 0.08 0.00 0.10 0.00 0.00 66.02 64.86 1du3 s SER 35 CO 0.38 -2.91 1.44 -0.08 0.98 0.00 0.00 173.24 173.05 1du3 h GLU 36 N -1.75 0.27 -0.06 4.02 4.81 -1.93 -2.91 114.58 117.04 1du3 h GLU 36 Ca -0.49 -0.24 0.00 0.00 -0.13 0.00 0.00 59.36 58.50 1du3 h GLU 36 Cb 1.31 0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.74 1du3 h GLU 36 CO 0.52 0.91 0.00 -0.40 -0.73 0.00 0.00 179.01 179.31 1du3 n ASP 37 N -3.77 1.01 0.00 1.04 5.75 -1.26 -4.90 116.55 114.42 1du3 n ASP 37 Ca -0.04 -1.48 0.00 0.00 -0.01 0.00 0.00 54.79 53.27 1du3 n ASP 37 Cb 0.73 -0.04 0.00 0.00 -1.03 0.00 0.00 41.12 40.78 1du3 n ASP 37 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1du3 n GLY 38 N 1.05 0.31 0.11 6.12 0.00 -1.10 -4.87 105.19 106.82 1du3 n GLY 38 Ca 0.18 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.04 1du3 n GLY 38 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1du3 h ARG 39 N 0.79 0.22 -5.56 1.61 3.08 -1.91 -3.46 114.38 109.15 1du3 h ARG 39 Ca 0.00 -0.37 -0.63 0.00 0.07 0.00 0.00 59.98 59.05 1du3 h ARG 39 Cb 0.35 0.14 -0.10 0.00 0.08 0.00 0.00 29.97 30.44 1du3 h ARG 39 CO 0.00 1.06 -0.46 -0.51 -1.07 0.00 0.00 179.97 178.99 1du3 s ASP 40 N -6.89 4.30 -0.22 7.04 1.01 -1.26 -4.44 116.67 116.21 1du3 s ASP 40 Ca -0.09 -1.42 -0.03 0.00 0.71 0.00 0.00 52.55 51.72 1du3 s ASP 40 Cb 0.07 0.25 0.07 0.00 1.01 0.00 0.00 42.92 44.32 1du3 s ASP 40 CO 0.84 -0.84 0.06 0.00 0.21 0.00 0.00 175.17 175.44 1du3 s ILE 42 N 1.87 4.94 0.60 0.00 1.09 -0.69 -3.98 121.20 125.03 1du3 s ILE 42 Ca 0.02 0.61 -0.14 0.00 -1.10 0.00 0.00 60.65 60.03 1du3 s ILE 42 Cb -0.17 -3.67 -0.04 0.00 -1.06 0.00 0.00 42.46 37.52 1du3 s ILE 42 CO -0.13 0.13 1.03 -0.55 -0.10 0.00 0.00 174.94 175.32 1du3 s SER 43 N -1.98 6.00 0.13 3.58 0.15 -1.26 -0.78 113.70 119.55 1du3 s SER 43 Ca 0.40 1.62 -0.30 0.00 0.70 0.00 0.00 55.95 58.38 1du3 s SER 43 Cb -0.13 -2.50 -0.06 0.00 -1.71 0.00 0.00 66.02 61.61 1du3 s SER 43 CO 0.20 -1.02 1.01 0.00 1.20 0.00 0.00 173.24 174.63 1du3 s LYS 45 N -0.08 3.56 0.35 0.00 2.20 -1.26 -4.83 119.74 119.68 1du3 s LYS 45 Ca 0.48 1.16 -0.26 0.00 -0.36 0.00 0.00 55.97 56.99 1du3 s LYS 45 Cb -0.25 -4.06 -0.13 0.00 -1.51 0.00 0.00 37.83 31.88 1du3 s LYS 45 CO 0.31 -1.58 0.89 0.98 -0.36 0.00 0.00 175.35 175.59 1du3 n TYR 46 N 9.08 0.80 -0.59 4.03 4.19 -1.26 -0.44 117.16 132.97 1du3 n TYR 46 Ca 0.18 0.66 0.00 0.00 3.31 0.00 0.00 57.90 62.05 1du3 n TYR 46 Cb 0.47 -2.18 0.00 0.00 0.49 0.00 0.00 39.34 38.13 1du3 n TYR 46 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1du3 n GLY 47 N 1.36 0.30 0.00 2.98 0.00 -1.26 -4.68 105.19 103.90 1du3 n GLY 47 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 1du3 n GLY 47 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1du3 n GLN 48 N -2.00 0.00 -4.10 1.61 1.13 0.41 -4.92 117.38 109.51 1du3 n GLN 48 Ca 0.00 0.00 -0.28 0.00 -1.94 0.00 0.00 57.00 54.78 1du3 n GLN 48 Cb 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 30.24 30.33 1du3 n GLN 48 CO 0.00 0.00 0.00 0.16 -1.44 0.00 0.00 177.06 175.78 1du3 s ASP 49 N 0.59 4.51 0.00 1.08 1.47 -0.10 -0.61 116.67 123.61 1du3 s ASP 49 Ca 0.00 -1.35 0.00 0.00 1.18 0.00 0.00 52.55 52.38 1du3 s ASP 49 Cb 0.00 0.44 0.00 0.00 -0.34 0.00 0.00 42.92 43.02 1du3 s ASP 49 CO 0.00 -1.04 0.00 0.00 0.68 0.00 0.00 175.17 174.81 1du3 n TYR 50 N -1.64 -0.59 0.00 2.11 4.11 -0.15 -3.99 117.16 117.01 1du3 n TYR 50 Ca -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 57.84 1du3 n TYR 50 Cb 0.65 0.00 0.00 0.00 -0.00 0.00 0.00 39.34 39.99 1du3 n TYR 50 CO 0.00 0.00 0.00 -1.13 -0.00 0.00 0.00 176.86 175.73 1du3 n SER 51 N -0.59 0.00 -0.76 9.48 3.41 -1.14 -0.98 113.62 123.04 1du3 n SER 51 Ca 0.00 0.00 0.11 0.00 -0.26 0.00 0.00 58.87 58.72 1du3 n SER 51 Cb 0.00 0.00 0.31 0.00 -0.26 0.00 0.00 64.21 64.26 1du3 n SER 51 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1du3 n THR 52 N 0.00 0.30 -4.11 6.66 -2.24 -1.24 -1.70 114.28 111.94 1du3 n THR 52 Ca 0.00 -0.48 -0.10 0.00 -2.27 0.00 0.00 64.05 61.20 1du3 n THR 52 Cb 0.00 0.60 -0.09 0.00 -2.10 0.00 0.00 70.33 68.74 1du3 n THR 52 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 1du3 s HIS 53 N -1.70 0.82 0.58 4.78 3.76 -1.26 -4.82 115.29 117.44 1du3 s HIS 53 Ca 0.34 -1.14 -0.20 0.00 -0.15 0.00 0.00 55.06 53.91 1du3 s HIS 53 Cb 0.19 -0.37 -0.05 0.00 1.11 0.00 0.00 32.58 33.47 1du3 s HIS 53 CO 0.28 -0.63 1.16 0.91 -0.85 0.00 0.00 174.74 175.61 1du3 n TRP 54 N -0.19 1.55 -3.31 1.40 7.02 -1.26 -4.01 117.44 118.64 1du3 n TRP 54 Ca -0.03 0.44 -0.03 0.00 -1.02 0.00 0.00 57.50 56.85 1du3 n TRP 54 Cb 0.64 -2.25 0.01 0.00 -2.42 0.00 0.00 31.31 27.30 1du3 n TRP 54 CO 0.00 0.00 0.00 0.27 -2.02 0.00 0.00 177.69 175.94 1du3 n ASN 55 N -0.93 -0.88 -0.83 -0.99 0.23 -0.07 -4.88 115.26 106.91 1du3 n ASN 55 Ca 0.13 -1.61 -0.01 0.00 -0.53 0.00 0.00 54.58 52.55 1du3 n ASN 55 Cb 0.46 1.47 -0.01 0.00 -2.08 0.00 0.00 39.78 39.61 1du3 n ASN 55 CO 0.00 0.00 0.00 -0.90 -0.93 0.00 0.00 177.26 175.43 1du3 n ASP 56 N -1.21 -0.05 -4.72 0.53 5.75 -1.26 -0.05 116.55 115.54 1du3 n ASP 56 Ca -0.03 -1.70 -0.35 0.00 -0.01 0.00 0.00 54.79 52.69 1du3 n ASP 56 Cb 0.23 -0.03 0.09 0.00 -1.03 0.00 0.00 41.12 40.37 1du3 n ASP 56 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 1du3 s LEU 57 N 0.00 3.42 0.14 -2.12 1.43 -1.26 -4.59 118.68 115.69 1du3 s LEU 57 Ca 0.07 2.49 0.23 0.00 -1.03 0.00 0.00 54.13 55.89 1du3 s LEU 57 Cb 0.08 -4.60 0.16 0.00 0.03 0.00 0.00 46.19 41.85 1du3 s LEU 57 CO -0.03 -2.19 1.16 0.18 0.23 0.00 0.00 176.35 175.69 1du3 n LEU 58 N -2.40 0.74 -3.73 1.79 4.32 -1.26 -1.32 117.00 115.14 1du3 n LEU 58 Ca 0.15 0.22 -0.14 0.00 -0.02 0.00 0.00 56.01 56.22 1du3 n LEU 58 Cb 0.49 -0.12 -0.15 0.00 -1.62 0.00 0.00 43.42 42.03 1du3 n LEU 58 CO 0.47 -0.09 -0.23 -0.36 -1.22 0.00 0.00 177.39 175.96 1du3 s PHE 59 N -3.25 -0.16 0.16 -1.77 0.08 -1.26 -4.79 117.98 107.00 1du3 s PHE 59 Ca 0.03 0.49 -0.34 0.00 0.12 0.00 0.00 56.93 57.23 1du3 s PHE 59 Cb 0.12 -0.12 -0.14 0.00 -0.57 0.00 0.00 43.02 42.31 1du3 s PHE 59 CO 0.76 -0.18 1.59 0.00 -0.10 0.00 0.00 175.22 177.29 1du3 n LEU 61 N 3.46 3.81 -4.74 0.00 4.77 -0.15 -4.46 117.00 119.68 1du3 n LEU 61 Ca 0.17 1.11 -0.41 0.00 -0.03 0.00 0.00 56.01 56.84 1du3 n LEU 61 Cb 0.29 -1.48 -0.04 0.00 -2.33 0.00 0.00 43.42 39.86 1du3 n LEU 61 CO 0.63 -0.75 0.79 -0.13 -1.33 0.00 0.00 177.39 176.61 1du3 s ARG 62 N -2.16 4.59 0.68 3.23 1.81 -1.26 -0.97 118.95 124.87 1du3 s ARG 62 Ca 0.61 1.71 -0.17 0.00 -1.72 0.00 0.00 55.73 56.16 1du3 s ARG 62 Cb -0.52 -3.28 0.01 0.00 -0.45 0.00 0.00 34.95 30.70 1du3 s ARG 62 CO 0.58 0.07 1.25 0.00 -0.68 0.00 0.00 175.30 176.52 1du3 s THR 64 N -1.55 4.10 -0.24 0.00 2.01 -1.26 -5.01 115.64 113.68 1du3 s THR 64 Ca 0.80 2.05 -0.09 0.00 0.31 0.00 0.00 61.69 64.77 1du3 s THR 64 Cb -0.36 -4.29 -0.04 0.00 0.01 0.00 0.00 72.50 67.81 1du3 s THR 64 CO 0.43 0.48 0.11 -0.60 -0.69 0.00 0.00 174.62 174.34 1du3 s ARG 65 N -1.24 3.84 1.00 4.92 3.00 -1.26 -4.66 118.95 124.54 1du3 s ARG 65 Ca 0.41 -0.39 -0.11 0.00 -1.00 0.00 0.00 55.73 54.64 1du3 s ARG 65 Cb -0.25 -3.40 0.17 0.00 0.00 0.00 0.00 34.95 31.46 1du3 s ARG 65 CO 0.31 -0.06 0.95 0.00 0.00 0.00 0.00 175.30 176.50 1du3 s ASP 67 N -2.45 2.03 0.18 0.00 1.47 -1.26 -5.02 116.67 111.62 1du3 s ASP 67 Ca 0.65 -1.08 0.02 0.00 1.18 0.00 0.00 52.55 53.32 1du3 s ASP 67 Cb -0.23 -0.04 0.09 0.00 -0.34 0.00 0.00 42.92 42.40 1du3 s ASP 67 CO 0.62 -0.35 0.74 -1.54 0.68 0.00 0.00 175.17 175.32 1du3 n SER 68 N -0.32 0.04 -0.45 2.11 3.41 -1.26 0.17 113.62 117.31 1du3 n SER 68 Ca -0.08 0.21 0.05 0.00 -0.26 0.00 0.00 58.87 58.79 1du3 n SER 68 Cb 0.62 -0.09 0.07 0.00 -0.26 0.00 0.00 64.21 64.54 1du3 n SER 68 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1du3 n GLY 69 N -1.17 0.39 3.59 5.00 0.00 -1.26 -5.01 105.19 106.74 1du3 n GLY 69 Ca -0.00 -0.31 -0.26 0.00 0.00 0.00 0.00 46.02 45.46 1du3 n GLY 69 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1du3 s GLU 70 N -0.89 1.95 0.07 1.61 2.02 0.44 -2.62 118.70 121.28 1du3 s GLU 70 Ca 0.14 -1.88 0.06 0.00 0.02 0.00 0.00 54.97 53.31 1du3 s GLU 70 Cb 0.09 -1.79 -0.03 0.00 0.10 0.00 0.00 34.13 32.50 1du3 s GLU 70 CO 0.13 0.11 -0.17 0.14 0.02 0.00 0.00 175.26 175.49 1du3 s VAL 71 N -2.59 1.35 -0.46 2.63 -7.23 -0.52 -4.60 120.40 108.98 1du3 s VAL 71 Ca 0.34 -1.27 -0.22 0.00 -1.81 0.00 0.00 61.98 59.02 1du3 s VAL 71 Cb 0.02 -1.23 0.03 0.00 0.56 0.00 0.00 36.38 35.76 1du3 s VAL 71 CO 0.18 -0.06 0.75 -1.61 -0.31 0.00 0.00 175.10 174.05 1du3 s GLU 72 N -1.54 3.35 -0.05 4.82 2.02 -1.26 -1.21 118.70 124.83 1du3 s GLU 72 Ca 0.02 -0.22 -0.24 0.00 0.02 0.00 0.00 54.97 54.55 1du3 s GLU 72 Cb -0.09 -3.96 -0.24 0.00 0.10 0.00 0.00 34.13 29.94 1du3 s GLU 72 CO 0.02 -1.13 1.02 -0.07 0.02 0.00 0.00 175.26 175.13 1du3 h LEU 73 N 10.07 0.26 -8.22 1.80 -0.00 -1.39 -3.46 115.31 114.37 1du3 h LEU 73 Ca -0.25 -0.79 -0.33 0.00 -0.00 0.00 0.00 57.88 56.51 1du3 h LEU 73 Cb 1.09 -0.08 -0.22 0.00 -0.00 0.00 0.00 40.66 41.44 1du3 h LEU 73 CO 0.95 1.01 -0.75 -0.94 -0.00 0.00 0.00 178.44 178.71 1du3 s SER 74 N -6.38 1.13 1.01 -0.43 1.04 -1.25 -5.01 113.70 103.80 1du3 s SER 74 Ca -0.16 -0.51 -0.05 0.00 0.48 0.00 0.00 55.95 55.71 1du3 s SER 74 Cb 0.01 -0.01 0.07 0.00 0.10 0.00 0.00 66.02 66.19 1du3 s SER 74 CO 0.75 -0.12 0.43 -0.81 0.98 0.00 0.00 173.24 174.47 1du3 n PRO 75 N 1.62 -0.52 -3.54 4.02 -0.04 -1.26 -2.33 135.00 132.95 1du3 n PRO 75 Ca -0.21 -0.66 -0.36 0.00 -0.04 0.00 0.00 63.50 62.23 1du3 n PRO 75 Cb 0.55 -0.45 -0.06 0.00 -0.04 0.00 0.00 33.50 33.50 1du3 n PRO 75 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1du3 s THR 77 N -1.28 0.89 -1.38 0.00 -4.23 -0.83 -3.98 115.64 104.83 1du3 s THR 77 Ca 0.29 -2.00 0.17 0.00 -1.18 0.00 0.00 61.69 58.97 1du3 s THR 77 Cb -0.15 -2.51 0.28 0.00 1.34 0.00 0.00 72.50 71.46 1du3 s THR 77 CO 0.16 0.00 1.50 0.35 -0.54 0.00 0.00 174.62 176.10 1du3 n THR 78 N -0.85 0.54 0.00 3.99 -2.24 -1.26 -3.57 114.28 110.89 1du3 n THR 78 Ca -0.06 0.13 0.00 0.00 -2.27 0.00 0.00 64.05 61.86 1du3 n THR 78 Cb 0.66 -0.85 0.00 0.00 -2.10 0.00 0.00 70.33 68.03 1du3 n THR 78 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1du3 n THR 79 N -1.31 0.00 -4.43 4.28 -2.24 -1.26 -2.87 114.28 106.45 1du3 n THR 79 Ca 0.08 -0.10 -0.31 0.00 -2.27 0.00 0.00 64.05 61.45 1du3 n THR 79 Cb 0.14 0.59 -0.11 0.00 -2.10 0.00 0.00 70.33 68.86 1du3 n THR 79 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1du3 s ARG 80 N -0.62 2.31 0.01 -0.78 0.52 -1.23 -3.70 118.95 115.46 1du3 s ARG 80 Ca 0.00 -0.87 -0.02 0.00 -0.52 0.00 0.00 55.73 54.32 1du3 s ARG 80 Cb 0.00 -2.37 -0.04 0.00 0.52 0.00 0.00 34.95 33.06 1du3 s ARG 80 CO 0.00 0.56 0.18 1.21 0.02 0.00 0.00 175.30 177.27 1du3 s ASN 81 N -1.67 6.34 0.78 0.23 2.47 -1.26 -1.97 114.94 119.86 1du3 s ASN 81 Ca 0.18 0.32 -0.17 0.00 0.42 0.00 0.00 52.86 53.61 1du3 s ASN 81 Cb -0.11 -1.98 -0.15 0.00 -1.45 0.00 0.00 41.25 37.57 1du3 s ASN 81 CO 0.09 0.24 -0.52 0.41 -3.72 0.00 0.00 177.10 173.60 1du3 n THR 82 N 0.81 0.00 -3.85 -5.21 -1.04 -1.26 -4.86 114.28 98.87 1du3 n THR 82 Ca -0.10 -0.49 -0.28 0.00 -2.04 0.00 0.00 64.05 61.14 1du3 n THR 82 Cb 0.52 0.00 -0.16 0.00 -1.82 0.00 0.00 70.33 68.87 1du3 n THR 82 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1du3 s VAL 83 N -1.96 0.97 -0.15 12.58 1.01 -0.98 -4.90 120.40 126.96 1du3 s VAL 83 Ca 0.46 -0.62 -0.05 0.00 0.00 0.00 0.00 61.98 61.77 1du3 s VAL 83 Cb -0.30 -1.23 -0.03 0.00 0.00 0.00 0.00 36.38 34.81 1du3 s VAL 83 CO 0.75 0.04 0.02 0.00 0.00 0.00 0.00 175.10 175.91 1du3 s GLN 85 N 0.05 0.99 0.23 0.00 0.74 -0.35 -4.90 119.66 116.42 1du3 s GLN 85 Ca 0.03 -0.76 -0.30 0.00 0.05 0.00 0.00 55.36 54.38 1du3 s GLN 85 Cb -0.13 -1.00 -0.10 0.00 1.10 0.00 0.00 33.01 32.88 1du3 s GLN 85 CO 0.02 0.25 1.47 0.00 -0.55 0.00 0.00 175.29 176.48 1du3 n GLU 87 N 2.76 -1.23 -1.68 0.00 2.13 -1.08 -4.62 120.64 116.92 1du3 n GLU 87 Ca 0.09 -0.32 -0.46 0.00 0.66 0.00 0.00 57.16 57.12 1du3 n GLU 87 Cb 0.40 -1.99 -0.04 0.00 0.27 0.00 0.00 31.44 30.08 1du3 n GLU 87 CO 0.00 0.00 0.00 -1.91 -0.41 0.00 0.00 177.13 174.81 1du3 n GLU 88 N -3.10 2.28 0.00 5.31 2.13 -1.26 -0.85 120.64 125.15 1du3 n GLU 88 Ca 0.05 0.83 0.00 0.00 0.66 0.00 0.00 57.16 58.70 1du3 n GLU 88 Cb 0.56 -2.65 0.00 0.00 0.27 0.00 0.00 31.44 29.62 1du3 n GLU 88 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1du3 n GLY 89 N 3.93 3.26 3.81 8.31 0.00 -1.26 -5.05 105.19 118.19 1du3 n GLY 89 Ca 0.19 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.99 1du3 n GLY 89 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1du3 s THR 90 N -2.92 2.94 0.16 2.61 -4.23 -0.03 -4.51 115.64 109.66 1du3 s THR 90 Ca 0.00 -1.50 -0.20 0.00 -1.18 0.00 0.00 61.69 58.81 1du3 s THR 90 Cb 0.00 -3.04 0.05 0.00 1.34 0.00 0.00 72.50 70.85 1du3 s THR 90 CO 0.00 -0.10 0.52 0.72 -0.54 0.00 0.00 174.62 175.22 1du3 s PHE 91 N -2.43 -0.34 0.49 3.99 -0.71 -0.27 -3.97 117.98 114.73 1du3 s PHE 91 Ca 0.42 0.07 0.01 0.00 -1.04 0.00 0.00 56.93 56.39 1du3 s PHE 91 Cb -0.03 0.43 -0.00 0.00 -1.21 0.00 0.00 43.02 42.21 1du3 s PHE 91 CO 0.25 -0.82 0.02 -2.13 -1.34 0.00 0.00 175.22 171.21 1du3 n ARG 92 N -0.32 0.74 -3.55 1.99 3.00 -0.42 -1.19 116.66 116.91 1du3 n ARG 92 Ca -0.15 -3.65 -0.08 0.00 -0.00 0.00 0.00 57.85 53.97 1du3 n ARG 92 Cb 0.64 1.13 -0.03 0.00 0.00 0.00 0.00 32.46 34.20 1du3 n ARG 92 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.63 175.63 1du3 s GLU 93 N -3.78 0.60 0.20 -0.14 2.12 -1.21 -4.05 118.70 112.45 1du3 s GLU 93 Ca 0.03 -0.10 -0.20 0.00 0.36 0.00 0.00 54.97 55.06 1du3 s GLU 93 Cb 0.00 0.28 0.16 0.00 0.26 0.00 0.00 34.13 34.83 1du3 s GLU 93 CO 0.02 -0.24 1.58 1.05 -0.54 0.00 0.00 175.26 177.13 1du3 h GLU 94 N 2.19 -0.11 0.00 4.30 4.11 -2.00 0.94 114.58 124.00 1du3 h GLU 94 Ca -0.17 0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.26 1du3 h GLU 94 Cb 1.20 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1du3 h GLU 94 CO 0.29 -0.08 0.00 -0.44 0.07 0.00 0.00 179.01 178.85 1du3 h ASP 95 N -0.12 0.00 -2.13 3.06 3.32 -2.02 -3.31 116.42 115.22 1du3 h ASP 95 Ca 0.26 0.00 -0.54 0.00 0.02 0.00 0.00 57.03 56.78 1du3 h ASP 95 Cb 0.56 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 39.70 1du3 h ASP 95 CO -0.76 0.00 -0.93 -1.54 -1.72 0.00 0.00 179.24 174.29 1du3 n SER 96 N -3.02 2.51 -0.01 6.45 3.41 0.24 -4.90 113.62 118.30 1du3 n SER 96 Ca 0.01 -3.31 0.14 0.00 -0.26 0.00 0.00 58.87 55.45 1du3 n SER 96 Cb 0.33 -0.60 0.65 0.00 -0.26 0.00 0.00 64.21 64.33 1du3 n SER 96 CO 0.00 0.00 0.00 -0.81 -0.16 0.00 0.00 175.04 174.07 1du3 n PRO 97 N 0.11 0.21 0.05 4.33 -0.04 -0.69 -3.28 135.00 135.69 1du3 n PRO 97 Ca 0.28 -0.02 -0.07 0.00 -0.04 0.00 0.00 63.50 63.64 1du3 n PRO 97 Cb 0.53 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.36 1du3 n PRO 97 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1du3 h GLU 98 N 0.04 0.01 -3.29 0.54 4.39 -1.90 -3.47 114.58 110.89 1du3 h GLU 98 Ca 0.00 -0.01 -0.16 0.00 0.34 0.00 0.00 59.36 59.53 1du3 h GLU 98 Cb 0.41 0.00 -0.24 0.00 -0.10 0.00 0.00 28.75 28.82 1du3 h GLU 98 CO 0.00 0.91 -0.47 1.41 -1.16 0.00 0.00 179.01 179.70 1du3 s MET 99 N -2.69 0.33 0.16 2.33 1.75 -1.26 -5.12 119.30 114.80 1du3 s MET 99 Ca -0.00 0.08 -0.30 0.00 -1.25 0.00 0.00 55.69 54.22 1du3 s MET 99 Cb 0.10 0.15 -0.07 0.00 2.84 0.00 0.00 34.83 37.84 1du3 s MET 99 CO 0.82 -0.06 1.15 0.00 -0.65 0.00 0.00 175.02 176.29 1du3 s ARG 101 N -0.06 1.61 -0.18 0.00 0.52 -0.33 -4.81 118.95 115.70 1du3 s ARG 101 Ca 0.52 -1.37 -0.29 0.00 -0.52 0.00 0.00 55.73 54.07 1du3 s ARG 101 Cb -0.31 -1.96 -0.03 0.00 0.52 0.00 0.00 34.95 33.17 1du3 s ARG 101 CO 0.35 0.43 1.61 0.15 0.02 0.00 0.00 175.30 177.86 1du3 s LYS 102 N -2.42 3.89 1.00 3.54 1.02 -1.26 -1.12 119.74 124.39 1du3 s LYS 102 Ca 0.19 1.78 -0.19 0.00 0.02 0.00 0.00 55.97 57.77 1du3 s LYS 102 Cb -0.09 -4.01 -0.14 0.00 -0.52 0.00 0.00 37.83 33.06 1du3 s LYS 102 CO 0.10 -1.18 -0.85 -3.47 -0.92 0.00 0.00 175.35 169.03 1du3 n ASP 116 N 8.11 -5.19 -4.76 2.83 -0.08 -1.26 -4.86 116.55 111.34 1du3 n ASP 116 Ca 0.18 0.15 -0.40 0.00 -1.51 0.00 0.00 54.79 53.22 1du3 n ASP 116 Cb 0.45 -0.75 -0.05 0.00 2.34 0.00 0.00 41.12 43.10 1du3 n ASP 116 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1du3 s THR 118 N -1.26 0.00 -1.66 0.00 -4.23 -1.06 -4.98 115.64 102.46 1du3 s THR 118 Ca 0.44 -1.35 0.17 0.00 -1.18 0.00 0.00 61.69 59.78 1du3 s THR 118 Cb -0.27 -2.73 0.38 0.00 1.34 0.00 0.00 72.50 71.22 1du3 s THR 118 CO 0.34 0.00 1.47 -0.81 -0.54 0.00 0.00 174.62 175.08 1du3 n PRO 119 N -0.55 0.36 0.00 3.99 -0.04 -1.25 -3.65 135.00 133.86 1du3 n PRO 119 Ca -0.03 0.08 0.00 0.00 -0.04 0.00 0.00 63.50 63.51 1du3 n PRO 119 Cb 0.61 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.57 1du3 n PRO 119 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1du3 n TRP 120 N -1.17 0.00 -4.02 0.54 8.01 -1.26 -1.30 117.44 118.23 1du3 n TRP 120 Ca 0.10 0.00 -0.08 0.00 -1.31 0.00 0.00 57.50 56.21 1du3 n TRP 120 Cb 0.10 0.00 -0.10 0.00 -2.01 0.00 0.00 31.31 29.30 1du3 n TRP 120 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.69 177.13 1du3 s SER 121 N -0.73 0.35 0.42 -0.99 0.15 -1.24 -4.46 113.70 107.20 1du3 s SER 121 Ca 0.00 -0.77 0.02 0.00 0.70 0.00 0.00 55.95 55.90 1du3 s SER 121 Cb 0.00 0.19 -0.01 0.00 -1.71 0.00 0.00 66.02 64.49 1du3 s SER 121 CO 0.00 -0.52 0.61 -0.62 1.20 0.00 0.00 173.24 173.92 1du3 s ASP 122 N -2.41 5.88 0.00 5.45 2.15 -1.26 -2.55 116.67 123.93 1du3 s ASP 122 Ca -0.01 0.16 0.00 0.00 0.43 0.00 0.00 52.55 53.14 1du3 s ASP 122 Cb 0.02 -1.47 0.00 0.00 -0.30 0.00 0.00 42.92 41.17 1du3 s ASP 122 CO -0.07 -0.62 0.05 2.30 -0.17 0.00 0.00 175.17 176.66