#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 0.85 -0.34 6.43 0.15 -1.26 -4.30 113.70 115.23 1du3 s SER 22 Ca 0.00 -0.12 -0.28 0.00 0.70 0.00 0.00 55.95 56.25 1du3 s SER 22 Cb 0.00 -0.40 -0.03 0.00 -1.71 0.00 0.00 66.02 63.88 1du3 s SER 22 CO 0.00 -0.05 1.96 -2.84 1.20 0.00 0.00 173.24 173.51 1du3 s PRO 23 N 0.82 3.13 -0.82 5.44 0.02 -1.26 -4.87 135.00 137.46 1du3 s PRO 23 Ca -0.11 1.51 -0.21 0.00 0.02 0.00 0.00 61.00 62.21 1du3 s PRO 23 Cb -0.14 -4.29 0.09 0.00 0.02 0.00 0.00 34.50 30.19 1du3 s PRO 23 CO 0.00 -2.10 1.11 -1.12 -0.33 0.00 0.00 177.00 174.56 1du3 s SER 24 N 7.28 6.40 -0.14 2.53 0.01 0.42 -3.94 113.70 126.25 1du3 s SER 24 Ca 0.85 -1.47 -0.01 0.00 1.31 0.00 0.00 55.95 56.64 1du3 s SER 24 Cb -0.24 -2.44 0.00 0.00 0.21 0.00 0.00 66.02 63.56 1du3 s SER 24 CO 0.32 -1.31 0.07 -0.62 0.41 0.00 0.00 173.24 172.11 1du3 n GLU 25 N 7.45 -0.53 -3.27 12.44 1.02 -1.26 -3.04 120.64 133.44 1du3 n GLU 25 Ca 0.13 0.08 -0.23 0.00 -0.02 0.00 0.00 57.16 57.12 1du3 n GLU 25 Cb 0.48 -3.15 0.06 0.00 -0.02 0.00 0.00 31.44 28.81 1du3 n GLU 25 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1du3 n GLY 26 N -0.78 -0.53 3.04 0.62 0.00 -1.25 -4.98 105.19 101.32 1du3 n GLY 26 Ca -0.01 0.18 -0.11 0.00 0.00 0.00 0.00 46.02 46.08 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 -6.93 1.63 0.14 0.99 1.43 -1.17 -4.77 118.68 110.00 1du3 s LEU 27 Ca 0.43 -0.05 0.09 0.00 -1.03 0.00 0.00 54.13 53.58 1du3 s LEU 27 Cb -0.19 0.49 -0.04 0.00 0.03 0.00 0.00 46.19 46.48 1du3 s LEU 27 CO 0.53 -0.22 -0.18 0.00 0.23 0.00 0.00 176.35 176.72 1du3 s PRO 29 N -2.35 3.71 0.70 0.00 0.04 -1.26 -1.10 135.00 134.74 1du3 s PRO 29 Ca 0.19 1.19 -0.15 0.00 0.04 0.00 0.00 61.00 62.28 1du3 s PRO 29 Cb -0.10 -2.09 -0.13 0.00 0.04 0.00 0.00 34.50 32.22 1du3 s PRO 29 CO 0.11 -0.49 -0.49 -2.30 0.04 0.00 0.00 177.00 173.88 1du3 n PRO 30 N -1.45 0.00 -0.00 0.56 -0.02 -1.19 -2.11 135.00 130.79 1du3 n PRO 30 Ca 0.08 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.56 1du3 n PRO 30 Cb 0.53 -0.85 0.00 0.00 -0.02 0.00 0.00 33.50 33.17 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 2.67 2.31 3.53 -1.23 0.00 0.10 -4.95 105.19 107.63 1du3 n GLY 31 Ca 0.01 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.54 1.99 0.13 1.61 3.76 -0.90 -0.88 115.29 118.45 1du3 s HIS 32 Ca 0.00 -1.00 -0.04 0.00 -0.15 0.00 0.00 55.06 53.87 1du3 s HIS 32 Cb 0.00 -1.37 -0.03 0.00 1.11 0.00 0.00 32.58 32.30 1du3 s HIS 32 CO 0.00 0.02 0.14 -3.38 -0.85 0.00 0.00 174.74 170.67 1du3 s HIS 33 N -3.14 0.61 0.41 1.40 -3.43 0.79 -4.79 115.29 107.13 1du3 s HIS 33 Ca 0.29 -1.00 -0.01 0.00 -0.80 0.00 0.00 55.06 53.54 1du3 s HIS 33 Cb 0.06 -0.29 -0.02 0.00 -1.43 0.00 0.00 32.58 30.90 1du3 s HIS 33 CO 0.14 -0.58 0.63 -1.50 -2.00 0.00 0.00 174.74 171.44 1du3 s ILE 34 N -3.99 4.69 0.46 -5.38 2.07 -0.46 0.93 121.20 119.52 1du3 s ILE 34 Ca 0.19 -0.36 -0.03 0.00 -1.41 0.00 0.00 60.65 59.04 1du3 s ILE 34 Cb 0.06 -3.73 -0.02 0.00 0.13 0.00 0.00 42.46 38.89 1du3 s ILE 34 CO -0.01 -0.53 0.73 -0.44 -1.91 0.00 0.00 174.94 172.78 1du3 s SER 35 N -4.11 6.09 0.54 4.50 0.01 0.02 -4.30 113.70 116.44 1du3 s SER 35 Ca 0.44 0.67 0.26 0.00 1.31 0.00 0.00 55.95 58.63 1du3 s SER 35 Cb -0.10 -1.98 1.53 0.00 0.21 0.00 0.00 66.02 65.68 1du3 s SER 35 CO 0.38 -0.61 2.14 1.05 0.41 0.00 0.00 173.24 176.61 1du3 h GLU 36 N 0.31 0.00 -0.01 12.44 4.11 -1.91 0.38 114.58 129.90 1du3 h GLU 36 Ca -0.47 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.96 1du3 h GLU 36 Cb 1.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1du3 h GLU 36 CO 0.61 0.08 -0.12 -0.40 0.07 0.00 0.00 179.01 179.25 1du3 n ASP 37 N -3.84 0.70 -0.51 3.06 5.68 -1.26 -4.89 116.55 115.50 1du3 n ASP 37 Ca -0.02 -0.80 -0.07 0.00 -0.50 0.00 0.00 54.79 53.40 1du3 n ASP 37 Cb 0.17 -0.01 -0.03 0.00 -1.14 0.00 0.00 41.12 40.11 1du3 n ASP 37 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1du3 n GLY 38 N 1.26 0.68 0.10 6.12 0.00 0.13 -4.84 105.19 108.64 1du3 n GLY 38 Ca 0.15 -0.04 -0.20 0.00 0.00 0.00 0.00 46.02 45.93 1du3 n GLY 38 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1du3 h ARG 39 N 0.07 0.04 -6.37 1.61 -0.00 -1.90 -3.46 114.38 104.37 1du3 h ARG 39 Ca -0.14 -0.07 -0.69 0.00 -0.00 0.00 0.00 59.98 59.09 1du3 h ARG 39 Cb 1.00 0.02 -0.26 0.00 -0.00 0.00 0.00 29.97 30.73 1du3 h ARG 39 CO 0.20 1.03 -0.82 -0.51 -0.00 0.00 0.00 179.97 179.87 1du3 s ASP 40 N -6.71 3.61 0.27 0.08 1.01 -1.26 -4.41 116.67 109.26 1du3 s ASP 40 Ca -0.25 -0.32 -0.15 0.00 0.71 0.00 0.00 52.55 52.54 1du3 s ASP 40 Cb 0.03 -0.69 -0.08 0.00 1.01 0.00 0.00 42.92 43.19 1du3 s ASP 40 CO 0.65 0.32 0.69 0.00 0.21 0.00 0.00 175.17 177.04 1du3 s ILE 42 N -1.79 0.53 0.29 0.00 1.01 0.26 -4.67 121.20 116.83 1du3 s ILE 42 Ca 0.49 -0.25 -0.29 0.00 0.00 0.00 0.00 60.65 60.59 1du3 s ILE 42 Cb -0.13 -0.47 -0.10 0.00 0.01 0.00 0.00 42.46 41.78 1du3 s ILE 42 CO 0.19 0.17 1.27 -0.55 0.00 0.00 0.00 174.94 176.01 1du3 s SER 43 N 0.06 6.90 0.72 3.58 0.15 -1.26 -0.15 113.70 123.70 1du3 s SER 43 Ca -0.00 2.54 -0.11 0.00 0.70 0.00 0.00 55.95 59.07 1du3 s SER 43 Cb -0.05 -2.64 0.03 0.00 -1.71 0.00 0.00 66.02 61.65 1du3 s SER 43 CO -0.00 -0.45 1.08 0.00 1.20 0.00 0.00 173.24 175.06 1du3 s LYS 45 N -4.86 4.14 0.76 0.00 1.02 -1.25 -4.95 119.74 114.60 1du3 s LYS 45 Ca 0.60 0.44 -0.15 0.00 0.02 0.00 0.00 55.97 56.88 1du3 s LYS 45 Cb -0.16 -3.61 -0.00 0.00 -0.52 0.00 0.00 37.83 33.54 1du3 s LYS 45 CO 0.53 -0.27 0.71 0.98 -0.92 0.00 0.00 175.35 176.39 1du3 n TYR 46 N 5.20 -0.23 -0.56 3.18 4.19 -1.26 -0.88 117.16 126.79 1du3 n TYR 46 Ca -0.03 0.36 0.00 0.00 3.31 0.00 0.00 57.90 61.53 1du3 n TYR 46 Cb 0.50 -1.97 0.00 0.00 0.49 0.00 0.00 39.34 38.36 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 1.35 0.00 1.05 2.98 0.00 -1.25 -4.56 105.19 104.75 1du3 n GLY 47 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 1du3 n GLY 47 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1du3 n GLN 48 N 0.34 0.00 -4.02 1.61 7.27 -0.55 -4.94 117.38 117.10 1du3 n GLN 48 Ca 0.00 0.00 -0.10 0.00 0.07 0.00 0.00 57.00 56.97 1du3 n GLN 48 Cb 0.25 -0.28 -0.07 0.00 2.41 0.00 0.00 30.24 32.55 1du3 n GLN 48 CO 0.00 0.00 0.00 0.16 0.07 0.00 0.00 177.06 177.29 1du3 s ASP 49 N -5.55 0.00 0.00 1.69 1.47 -0.06 -1.13 116.67 113.09 1du3 s ASP 49 Ca 0.00 -0.99 0.00 0.00 1.18 0.00 0.00 52.55 52.74 1du3 s ASP 49 Cb 0.00 0.49 0.00 0.00 -0.34 0.00 0.00 42.92 43.07 1du3 s ASP 49 CO 0.00 -0.98 0.00 0.00 0.68 0.00 0.00 175.17 174.87 1du3 n TYR 50 N -0.29 -0.62 -3.26 2.11 4.11 0.38 -3.85 117.16 115.73 1du3 n TYR 50 Ca -0.03 0.00 0.03 0.00 -0.00 0.00 0.00 57.90 57.90 1du3 n TYR 50 Cb 0.63 0.00 -0.03 0.00 -0.00 0.00 0.00 39.34 39.94 1du3 n TYR 50 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1du3 s SER 51 N -0.76 -0.45 -0.61 9.48 1.04 -1.15 0.54 113.70 121.79 1du3 s SER 51 Ca 0.00 0.48 -0.01 0.00 0.48 0.00 0.00 55.95 56.90 1du3 s SER 51 Cb 0.00 1.45 0.46 0.00 0.10 0.00 0.00 66.02 68.03 1du3 s SER 51 CO 0.00 -0.08 1.92 0.35 0.98 0.00 0.00 173.24 176.41 1du3 n THR 52 N 5.08 3.48 -3.86 2.02 -2.24 -1.25 0.03 114.28 117.53 1du3 n THR 52 Ca -0.08 -3.08 -0.01 0.00 -2.27 0.00 0.00 64.05 58.61 1du3 n THR 52 Cb 0.54 -1.14 0.01 0.00 -2.10 0.00 0.00 70.33 67.64 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 -3.79 0.02 0.77 4.78 3.76 -1.26 -4.97 115.29 114.61 1du3 s HIS 53 Ca 0.63 -0.31 -0.12 0.00 -0.15 0.00 0.00 55.06 55.11 1du3 s HIS 53 Cb 0.50 0.64 0.05 0.00 1.11 0.00 0.00 32.58 34.88 1du3 s HIS 53 CO -0.00 -0.68 1.12 -1.58 -0.85 0.00 0.00 174.74 172.75 1du3 s TRP 54 N -2.31 3.05 0.00 1.40 0.52 -1.26 -3.15 118.94 117.19 1du3 s TRP 54 Ca 0.21 0.98 0.00 0.00 0.02 0.00 0.00 56.10 57.31 1du3 s TRP 54 Cb -0.01 -3.22 0.00 0.00 -1.15 0.00 0.00 33.47 29.09 1du3 s TRP 54 CO 0.02 -1.57 0.00 0.27 0.02 0.00 0.00 176.95 175.69 1du3 n ASN 55 N -3.25 0.00 -0.17 2.95 0.23 -0.26 -4.89 115.26 109.88 1du3 n ASN 55 Ca 0.07 -0.88 0.00 0.00 -0.53 0.00 0.00 54.58 53.24 1du3 n ASN 55 Cb 0.58 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.28 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 -0.19 0.09 -4.66 0.53 5.75 -1.26 -1.44 116.55 115.37 1du3 n ASP 56 Ca 0.00 -1.40 -0.46 0.00 -0.01 0.00 0.00 54.79 52.92 1du3 n ASP 56 Cb 0.00 -0.07 -0.04 0.00 -1.03 0.00 0.00 41.12 39.97 1du3 n ASP 56 CO 0.00 0.00 0.00 0.18 -0.11 0.00 0.00 177.20 177.27 1du3 n LEU 57 N -0.04 2.97 0.21 -2.12 4.77 -1.26 -4.54 117.00 116.99 1du3 n LEU 57 Ca 0.00 1.09 0.14 0.00 -0.03 0.00 0.00 56.01 57.21 1du3 n LEU 57 Cb 0.56 -1.41 0.43 0.00 -2.33 0.00 0.00 43.42 40.68 1du3 n LEU 57 CO 0.00 -0.35 0.89 -0.07 -1.33 0.00 0.00 177.39 176.53 1du3 h LEU 58 N 5.83 0.00 -8.00 2.23 3.38 -1.95 -1.20 115.31 115.60 1du3 h LEU 58 Ca -0.45 0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.29 1du3 h LEU 58 Cb 1.26 0.00 -0.23 0.00 0.09 0.00 0.00 40.66 41.78 1du3 h LEU 58 CO 0.88 0.00 -0.72 -0.36 0.09 0.00 0.00 178.44 178.33 1du3 s PHE 59 N -3.37 0.39 0.59 1.13 0.40 -1.26 -4.78 117.98 111.08 1du3 s PHE 59 Ca 0.05 -0.40 -0.13 0.00 -0.60 0.00 0.00 56.93 55.85 1du3 s PHE 59 Cb 0.08 -0.25 -0.05 0.00 0.51 0.00 0.00 43.02 43.32 1du3 s PHE 59 CO 0.58 -0.11 1.02 0.00 0.70 0.00 0.00 175.22 177.41 1du3 s LEU 61 N -4.77 4.36 0.64 0.00 1.43 0.19 -4.67 118.68 115.85 1du3 s LEU 61 Ca 0.58 1.61 -0.18 0.00 -1.03 0.00 0.00 54.13 55.10 1du3 s LEU 61 Cb -0.12 -3.53 -0.02 0.00 0.03 0.00 0.00 46.19 42.56 1du3 s LEU 61 CO 0.44 -0.26 1.26 0.54 0.23 0.00 0.00 176.35 178.56 1du3 n ARG 62 N 3.97 1.12 -2.11 1.70 5.12 -1.26 -0.47 116.66 124.74 1du3 n ARG 62 Ca 0.06 0.44 -0.32 0.00 -1.93 0.00 0.00 57.85 56.10 1du3 n ARG 62 Cb 0.51 -2.49 -0.01 0.00 -1.16 0.00 0.00 32.46 29.31 1du3 n ARG 62 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1du3 s THR 64 N -2.88 5.24 -0.24 0.00 2.01 -1.26 -5.02 115.64 113.49 1du3 s THR 64 Ca 0.57 0.65 -0.10 0.00 0.31 0.00 0.00 61.69 63.12 1du3 s THR 64 Cb -0.11 -3.66 -0.05 0.00 0.01 0.00 0.00 72.50 68.70 1du3 s THR 64 CO 0.43 0.45 0.14 -0.13 -0.69 0.00 0.00 174.62 174.81 1du3 s ARG 65 N -0.04 3.97 0.30 4.92 1.81 -1.26 -4.60 118.95 124.05 1du3 s ARG 65 Ca 0.20 -0.32 -0.29 0.00 -1.72 0.00 0.00 55.73 53.59 1du3 s ARG 65 Cb -0.14 -3.47 -0.10 0.00 -0.45 0.00 0.00 34.95 30.79 1du3 s ARG 65 CO 0.07 0.02 1.31 0.00 -0.68 0.00 0.00 175.30 176.02 1du3 n ASP 67 N 1.25 1.05 0.00 0.00 3.85 -1.26 -4.91 116.55 116.53 1du3 n ASP 67 Ca 0.02 -1.99 0.05 0.00 -0.71 0.00 0.00 54.79 52.16 1du3 n ASP 67 Cb 0.42 -0.76 0.32 0.00 -1.35 0.00 0.00 41.12 39.75 1du3 n ASP 67 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.20 174.65 1du3 n SER 68 N -3.16 0.00 -0.43 -1.12 3.41 -1.26 -0.72 113.62 110.34 1du3 n SER 68 Ca 0.17 -0.52 0.04 0.00 -0.26 0.00 0.00 58.87 58.30 1du3 n SER 68 Cb 0.60 0.00 0.10 0.00 -0.26 0.00 0.00 64.21 64.65 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 -0.13 2.47 3.52 5.00 0.00 -1.26 -5.02 105.19 109.77 1du3 n GLY 69 Ca 0.08 -0.26 -0.25 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.96 1.77 -0.03 1.61 2.02 0.10 -1.07 118.70 122.13 1du3 s GLU 70 Ca 0.15 -1.92 0.03 0.00 0.02 0.00 0.00 54.97 53.25 1du3 s GLU 70 Cb 0.08 -1.53 0.00 0.00 0.10 0.00 0.00 34.13 32.78 1du3 s GLU 70 CO 0.11 0.08 -0.12 0.14 0.02 0.00 0.00 175.26 175.49 1du3 s VAL 71 N -2.74 0.99 -1.14 2.63 -7.23 0.61 -4.79 120.40 108.73 1du3 s VAL 71 Ca 0.32 -0.47 -0.21 0.00 -1.81 0.00 0.00 61.98 59.81 1du3 s VAL 71 Cb 0.04 -0.87 0.05 0.00 0.56 0.00 0.00 36.38 36.17 1du3 s VAL 71 CO 0.16 0.30 1.59 -0.70 -0.31 0.00 0.00 175.10 176.13 1du3 s GLU 72 N 0.15 3.72 0.38 4.82 2.12 -1.26 -0.86 118.70 127.77 1du3 s GLU 72 Ca -0.03 -1.47 0.05 0.00 0.36 0.00 0.00 54.97 53.88 1du3 s GLU 72 Cb -0.10 -5.43 0.74 0.00 0.26 0.00 0.00 34.13 29.61 1du3 s GLU 72 CO 0.01 -2.28 1.99 1.37 -0.54 0.00 0.00 175.26 175.81 1du3 h LEU 73 N 12.87 0.52 -7.44 2.70 8.10 -1.70 -3.42 115.31 126.95 1du3 h LEU 73 Ca 0.30 -0.04 -0.16 0.00 0.11 0.00 0.00 57.88 58.09 1du3 h LEU 73 Cb 0.95 -0.13 -0.26 0.00 -0.44 0.00 0.00 40.66 40.78 1du3 h LEU 73 CO 1.44 0.44 -0.41 -0.44 -4.11 0.00 0.00 178.44 175.36 1du3 s SER 74 N -6.67 -0.28 0.67 0.17 0.01 -1.17 -5.00 113.70 101.42 1du3 s SER 74 Ca -0.08 0.55 -0.11 0.00 1.31 0.00 0.00 55.95 57.61 1du3 s SER 74 Cb 0.17 0.53 -0.01 0.00 0.21 0.00 0.00 66.02 66.92 1du3 s SER 74 CO 0.75 -0.11 1.05 -2.16 0.41 0.00 0.00 173.24 173.18 1du3 s PRO 75 N 0.34 3.13 0.45 12.44 0.04 -1.26 -1.75 135.00 148.39 1du3 s PRO 75 Ca -0.02 0.91 -0.24 0.00 0.04 0.00 0.00 61.00 61.70 1du3 s PRO 75 Cb -0.03 -2.02 -0.07 0.00 0.04 0.00 0.00 34.50 32.42 1du3 s PRO 75 CO -0.01 -0.95 1.25 0.00 0.04 0.00 0.00 177.00 177.33 1du3 s THR 77 N -1.39 0.43 -1.97 0.00 -4.23 -0.42 -3.96 115.64 104.10 1du3 s THR 77 Ca 0.62 -2.00 0.19 0.00 -1.18 0.00 0.00 61.69 59.32 1du3 s THR 77 Cb -0.34 -2.58 0.52 0.00 1.34 0.00 0.00 72.50 71.44 1du3 s THR 77 CO 0.42 0.00 1.51 0.35 -0.54 0.00 0.00 174.62 176.37 1du3 n THR 78 N -0.50 0.03 -1.84 3.99 -2.24 -1.26 -2.71 114.28 109.73 1du3 n THR 78 Ca 0.00 0.01 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 1du3 n THR 78 Cb 0.66 -0.71 0.00 0.00 -2.10 0.00 0.00 70.33 68.17 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 -1.02 0.00 -3.63 4.28 -2.24 -1.26 -2.76 114.28 107.65 1du3 n THR 79 Ca 0.14 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 61.87 1du3 n THR 79 Cb 0.07 0.45 -0.06 0.00 -2.10 0.00 0.00 70.33 68.69 1du3 n THR 79 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 1du3 s ARG 80 N 0.00 0.62 1.08 -0.78 3.52 -1.10 -3.96 118.95 118.32 1du3 s ARG 80 Ca 0.00 1.19 -0.13 0.00 -0.13 0.00 0.00 55.73 56.66 1du3 s ARG 80 Cb 0.00 0.33 0.23 0.00 -1.56 0.00 0.00 34.95 33.95 1du3 s ARG 80 CO 0.00 -0.15 1.06 1.21 -0.81 0.00 0.00 175.30 176.61 1du3 s ASN 81 N 1.95 1.86 0.27 -2.12 3.04 -1.26 -1.31 114.94 117.37 1du3 s ASN 81 Ca -0.09 1.30 -0.23 0.00 0.04 0.00 0.00 52.86 53.89 1du3 s ASN 81 Cb -0.07 -2.02 -0.09 0.00 -1.54 0.00 0.00 41.25 37.54 1du3 s ASN 81 CO -0.19 -3.62 0.83 0.28 -3.04 0.00 0.00 177.10 171.36 1du3 s THR 82 N -2.76 4.40 -0.42 -5.21 -1.32 -1.26 -4.59 115.64 104.47 1du3 s THR 82 Ca 0.67 1.55 -0.16 0.00 -1.21 0.00 0.00 61.69 62.53 1du3 s THR 82 Cb -0.21 -3.93 0.03 0.00 -1.51 0.00 0.00 72.50 66.87 1du3 s THR 82 CO 0.61 0.18 0.37 -0.69 -2.21 0.00 0.00 174.62 172.88 1du3 s VAL 83 N -1.56 5.18 -0.05 5.08 1.01 -0.71 -4.80 120.40 124.54 1du3 s VAL 83 Ca 0.46 -0.57 -0.05 0.00 0.00 0.00 0.00 61.98 61.82 1du3 s VAL 83 Cb -0.18 -4.01 -0.04 0.00 0.00 0.00 0.00 36.38 32.16 1du3 s VAL 83 CO 0.22 -0.40 0.19 0.00 0.00 0.00 0.00 175.10 175.11 1du3 s GLN 85 N -1.57 0.69 0.60 0.00 0.74 -0.03 -4.89 119.66 115.19 1du3 s GLN 85 Ca 0.23 -0.87 -0.20 0.00 0.05 0.00 0.00 55.36 54.57 1du3 s GLN 85 Cb -0.13 -0.58 -0.03 0.00 1.10 0.00 0.00 33.01 33.37 1du3 s GLN 85 CO 0.13 0.12 1.33 0.00 -0.55 0.00 0.00 175.29 176.33 1du3 s GLU 87 N -3.13 -0.16 0.09 0.00 2.02 -0.23 -4.68 118.70 112.60 1du3 s GLU 87 Ca 0.77 0.82 -0.31 0.00 0.02 0.00 0.00 54.97 56.27 1du3 s GLU 87 Cb -0.39 -1.64 -0.08 0.00 0.10 0.00 0.00 34.13 32.11 1du3 s GLU 87 CO 0.44 -3.21 1.61 -2.00 0.02 0.00 0.00 175.26 172.13 1du3 s GLU 88 N -4.66 4.21 0.00 1.61 2.12 -1.26 -1.76 118.70 118.96 1du3 s GLU 88 Ca 0.67 2.31 0.00 0.00 0.36 0.00 0.00 54.97 58.31 1du3 s GLU 88 Cb -0.22 -3.49 0.00 0.00 0.26 0.00 0.00 34.13 30.67 1du3 s GLU 88 CO 0.61 -0.69 0.00 0.41 -0.54 0.00 0.00 175.26 175.05 1du3 n GLY 89 N 3.91 0.38 3.20 -1.50 0.00 -1.26 -5.08 105.19 104.84 1du3 n GLY 89 Ca 0.15 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.96 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 -2.00 1.32 0.13 2.61 -4.23 -0.72 -2.05 115.64 110.70 1du3 s THR 90 Ca 0.00 -1.32 0.04 0.00 -1.18 0.00 0.00 61.69 59.24 1du3 s THR 90 Cb 0.00 -1.22 -0.04 0.00 1.34 0.00 0.00 72.50 72.58 1du3 s THR 90 CO 0.00 -0.11 -0.11 0.72 -0.54 0.00 0.00 174.62 174.58 1du3 s PHE 91 N -1.14 1.22 -0.05 3.99 -0.71 -0.35 -4.24 117.98 116.69 1du3 s PHE 91 Ca 0.02 -0.69 -0.01 0.00 -1.04 0.00 0.00 56.93 55.21 1du3 s PHE 91 Cb -0.10 -0.64 0.03 0.00 -1.21 0.00 0.00 43.02 41.11 1du3 s PHE 91 CO 0.03 0.06 0.02 0.50 -1.34 0.00 0.00 175.22 174.49 1du3 s ARG 92 N -3.24 0.31 0.00 1.99 3.52 -0.53 -1.19 118.95 119.81 1du3 s ARG 92 Ca 0.12 0.18 0.00 0.00 -0.13 0.00 0.00 55.73 55.90 1du3 s ARG 92 Cb -0.01 -0.70 0.00 0.00 -1.56 0.00 0.00 34.95 32.69 1du3 s ARG 92 CO 0.01 -0.27 0.00 -0.85 -0.81 0.00 0.00 175.30 173.38 1du3 n GLU 93 N 4.92 1.93 -0.26 5.12 0.28 -1.24 -4.16 120.64 127.24 1du3 n GLU 93 Ca -0.11 0.00 0.04 0.00 -0.16 0.00 0.00 57.16 56.93 1du3 n GLU 93 Cb 0.50 0.00 0.17 0.00 1.43 0.00 0.00 31.44 33.54 1du3 n GLU 93 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 1du3 h GLU 94 N 0.00 0.55 -1.17 3.44 4.81 -2.02 -2.81 114.58 117.38 1du3 h GLU 94 Ca 0.00 -0.03 -0.66 0.00 -0.13 0.00 0.00 59.36 58.53 1du3 h GLU 94 Cb 0.00 -0.12 -0.32 0.00 0.63 0.00 0.00 28.75 28.93 1du3 h GLU 94 CO 0.00 0.36 0.45 -0.25 -0.73 0.00 0.00 179.01 178.84 1du3 n ASP 95 N -4.90 6.90 -2.65 1.04 8.00 -1.26 -4.51 116.55 119.16 1du3 n ASP 95 Ca 0.13 -3.79 -0.03 0.00 0.71 0.00 0.00 54.79 51.82 1du3 n ASP 95 Cb 0.35 -0.83 0.05 0.00 -0.02 0.00 0.00 41.12 40.68 1du3 n ASP 95 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1du3 n SER 96 N -0.77 -1.05 -0.61 -2.24 3.41 -1.07 -5.01 113.62 106.27 1du3 n SER 96 Ca 0.56 -1.57 0.08 0.00 -0.26 0.00 0.00 58.87 57.68 1du3 n SER 96 Cb 0.64 1.02 0.27 0.00 -0.26 0.00 0.00 64.21 65.89 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 0.06 1.78 -0.06 4.33 -0.04 -1.18 -3.60 135.00 136.29 1du3 n PRO 97 Ca -0.18 -1.20 -0.17 0.00 -0.04 0.00 0.00 63.50 61.92 1du3 n PRO 97 Cb 0.70 -1.34 -0.14 0.00 -0.04 0.00 0.00 33.50 32.69 1du3 n PRO 97 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1du3 n GLU 98 N 0.44 0.69 -3.78 0.54 4.07 -1.26 -4.95 120.64 116.39 1du3 n GLU 98 Ca 0.14 0.19 -0.14 0.00 -0.06 0.00 0.00 57.16 57.29 1du3 n GLU 98 Cb 0.32 -1.63 -0.15 0.00 -0.06 0.00 0.00 31.44 29.92 1du3 n GLU 98 CO 0.00 0.00 0.00 1.41 -0.06 0.00 0.00 177.13 178.48 1du3 s MET 99 N -2.54 0.00 0.17 5.31 1.75 -1.26 -5.11 119.30 117.62 1du3 s MET 99 Ca -0.23 0.21 -0.31 0.00 -1.25 0.00 0.00 55.69 54.11 1du3 s MET 99 Cb 0.08 -0.19 -0.10 0.00 2.84 0.00 0.00 34.83 37.46 1du3 s MET 99 CO 0.73 -0.14 1.55 0.00 -0.65 0.00 0.00 175.02 176.50 1du3 s ARG 101 N 0.99 2.74 0.10 0.00 0.52 -0.33 -4.85 118.95 118.12 1du3 s ARG 101 Ca 0.69 -1.29 -0.11 0.00 -0.52 0.00 0.00 55.73 54.50 1du3 s ARG 101 Cb -0.43 -2.49 -0.06 0.00 0.52 0.00 0.00 34.95 32.49 1du3 s ARG 101 CO 0.32 0.09 0.44 0.15 0.02 0.00 0.00 175.30 176.33 1du3 s LYS 102 N -4.00 3.81 0.24 3.54 1.02 -1.26 -1.22 119.74 121.87 1du3 s LYS 102 Ca 0.41 0.25 -0.30 0.00 0.02 0.00 0.00 55.97 56.35 1du3 s LYS 102 Cb -0.06 -2.96 -0.09 0.00 -0.52 0.00 0.00 37.83 34.20 1du3 s LYS 102 CO 0.27 0.53 1.14 0.00 -0.92 0.00 0.00 175.35 176.36 1du3 n ARG 104 N 1.71 1.92 0.36 0.00 1.74 -1.26 -4.93 116.66 116.21 1du3 n ARG 104 Ca 0.01 0.69 -0.15 0.00 -0.77 0.00 0.00 57.85 57.64 1du3 n ARG 104 Cb 0.45 -2.59 -0.07 0.00 -1.02 0.00 0.00 32.46 29.23 1du3 n ARG 104 CO 0.00 0.00 0.00 1.79 -1.52 0.00 0.00 177.63 177.90 1du3 h THR 105 N 1.78 0.00 -1.97 0.55 1.35 -2.02 -3.46 112.91 109.15 1du3 h THR 105 Ca -0.51 -0.24 0.00 0.00 -0.55 0.00 0.00 66.41 65.12 1du3 h THR 105 Cb 1.29 0.00 0.00 0.00 -1.73 0.00 0.00 68.15 67.71 1du3 h THR 105 CO 0.59 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.47 1du3 n GLY 106 N -0.76 6.48 3.72 5.82 0.00 -1.26 -5.13 105.19 114.06 1du3 n GLY 106 Ca -0.12 -1.88 -0.23 0.00 0.00 0.00 0.00 46.02 43.79 1du3 n GLY 106 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1du3 s PRO 108 N -3.83 2.05 0.25 0.00 0.02 -1.26 -4.88 135.00 127.36 1du3 s PRO 108 Ca 0.37 1.40 -0.31 0.00 0.02 0.00 0.00 61.00 62.48 1du3 s PRO 108 Cb -0.02 -1.86 -0.12 0.00 0.02 0.00 0.00 34.50 32.52 1du3 s PRO 108 CO 0.22 -1.83 1.62 -2.13 -0.33 0.00 0.00 177.00 174.56 1du3 n ARG 109 N -3.34 2.62 -0.58 5.54 0.63 -1.26 -2.93 116.66 117.35 1du3 n ARG 109 Ca 0.11 0.94 0.00 0.00 -0.92 0.00 0.00 57.85 57.98 1du3 n ARG 109 Cb 0.52 -2.73 0.00 0.00 0.45 0.00 0.00 32.46 30.70 1du3 n ARG 109 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1du3 n GLY 110 N 2.89 0.79 1.45 5.14 0.00 -1.26 -5.06 105.19 109.14 1du3 n GLY 110 Ca 0.12 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.07 1du3 n GLY 110 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1du3 n MET 111 N -2.01 0.86 -3.76 1.61 2.81 -1.15 -3.24 117.12 112.24 1du3 n MET 111 Ca 0.00 -1.16 -0.14 0.00 -1.81 0.00 0.00 57.70 54.59 1du3 n MET 111 Cb 0.00 -0.09 -0.15 0.00 -0.71 0.00 0.00 33.22 32.28 1du3 n MET 111 CO 0.00 0.00 0.00 0.14 1.51 0.00 0.00 175.97 177.62 1du3 s VAL 112 N -0.35 -0.05 -1.00 2.03 -7.23 0.50 -4.81 120.40 109.49 1du3 s VAL 112 Ca 0.22 0.18 -0.25 0.00 -1.81 0.00 0.00 61.98 60.32 1du3 s VAL 112 Cb -0.02 -0.18 -0.19 0.00 0.56 0.00 0.00 36.38 36.55 1du3 s VAL 112 CO 0.14 0.07 1.99 1.17 -0.31 0.00 0.00 175.10 178.17 1du3 n LYS 113 N 4.13 0.74 0.07 4.82 4.81 -1.25 -1.96 118.16 129.52 1du3 n LYS 113 Ca -0.26 -1.94 0.07 0.00 -0.87 0.00 0.00 58.31 55.31 1du3 n LYS 113 Cb 0.52 -3.67 0.32 0.00 0.02 0.00 0.00 35.03 32.22 1du3 n LYS 113 CO 0.00 0.00 0.00 1.55 1.17 0.00 0.00 177.40 180.12 1du3 n VAL 114 N 8.23 1.31 -3.77 3.15 3.14 1.24 -4.72 118.33 126.91 1du3 n VAL 114 Ca 0.44 0.47 -0.09 0.00 -2.96 0.00 0.00 64.34 62.19 1du3 n VAL 114 Cb 0.46 -1.41 -0.06 0.00 -1.06 0.00 0.00 33.84 31.77 1du3 n VAL 114 CO 0.00 0.00 0.00 -0.83 -6.46 0.00 0.00 176.83 169.54 1du3 s GLY 115 N -3.26 -0.04 0.32 7.55 0.00 -0.02 -4.88 107.32 106.99 1du3 s GLY 115 Ca 0.01 -0.40 0.09 0.00 0.00 0.00 0.00 44.72 44.43 1du3 s GLY 115 CO 0.18 -0.59 0.04 0.99 0.00 0.00 0.00 173.10 173.72 1du3 s ASP 116 N -2.84 4.41 0.19 1.64 1.11 -1.26 -1.75 116.67 118.16 1du3 s ASP 116 Ca 0.05 -0.84 -0.31 0.00 0.18 0.00 0.00 52.55 51.64 1du3 s ASP 116 Cb 0.03 -0.67 -0.10 0.00 1.07 0.00 0.00 42.92 43.26 1du3 s ASP 116 CO -0.11 -0.18 1.48 0.00 1.18 0.00 0.00 175.17 177.54 1du3 s THR 118 N 0.67 0.18 0.66 0.00 -4.23 -0.35 -4.97 115.64 107.60 1du3 s THR 118 Ca 0.64 -1.50 0.20 0.00 -1.18 0.00 0.00 61.69 59.86 1du3 s THR 118 Cb -0.41 -1.22 0.20 0.00 1.34 0.00 0.00 72.50 72.41 1du3 s THR 118 CO 0.36 -0.83 1.61 -0.65 -0.54 0.00 0.00 174.62 174.58 1du3 h PRO 119 N 3.40 0.00 0.00 3.99 0.11 -1.90 -1.10 132.00 136.50 1du3 h PRO 119 Ca -0.33 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.78 1du3 h PRO 119 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1du3 h PRO 119 CO 0.59 0.00 -0.06 0.91 -0.21 0.00 0.00 178.00 179.23 1du3 n TRP 120 N -2.77 0.00 -3.54 0.65 8.01 -1.26 -1.45 117.44 117.08 1du3 n TRP 120 Ca -0.01 -0.60 -0.17 0.00 -1.31 0.00 0.00 57.50 55.41 1du3 n TRP 120 Cb 0.59 -0.09 -0.06 0.00 -2.01 0.00 0.00 31.31 29.74 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 -1.69 -0.67 0.67 -0.99 0.15 -0.42 -4.56 113.70 106.20 1du3 s SER 121 Ca 0.13 0.83 -0.01 0.00 0.70 0.00 0.00 55.95 57.60 1du3 s SER 121 Cb 0.12 0.68 0.10 0.00 -1.71 0.00 0.00 66.02 65.21 1du3 s SER 121 CO 0.01 -0.55 0.94 -0.62 1.20 0.00 0.00 173.24 174.22 1du3 s ASP 122 N -0.94 4.63 0.99 5.45 2.15 -1.26 -1.22 116.67 126.48 1du3 s ASP 122 Ca -0.09 -0.19 -0.11 0.00 0.43 0.00 0.00 52.55 52.59 1du3 s ASP 122 Cb -0.01 -0.35 0.17 0.00 -0.30 0.00 0.00 42.92 42.43 1du3 s ASP 122 CO 0.08 -1.65 0.99 2.30 -0.17 0.00 0.00 175.17 176.73 1du3 n ILE 123 N -2.71 0.00 -3.94 4.11 -5.35 -1.26 -4.55 119.36 105.65 1du3 n ILE 123 Ca 0.12 -0.14 -0.29 0.00 -0.27 0.00 0.00 62.75 62.18 1du3 n ILE 123 Cb 0.60 -0.94 -0.17 0.00 -1.74 0.00 0.00 39.64 37.40 1du3 n ILE 123 CO 0.00 0.00 0.00 -1.61 -1.76 0.00 0.00 176.55 173.18 1du3 s GLU 124 N -4.43 1.76 0.27 6.28 8.01 -0.72 -4.90 118.70 124.97 1du3 s GLU 124 Ca 0.66 -0.49 0.08 0.00 0.01 0.00 0.00 54.97 55.23 1du3 s GLU 124 Cb -0.23 -1.96 -0.04 0.00 -4.31 0.00 0.00 34.13 27.59 1du3 s GLU 124 CO 0.61 -0.33 0.11 0.00 0.01 0.00 0.00 175.26 175.66 1du3 s VAL 126 N -2.25 0.00 0.63 0.00 -7.23 -0.83 -4.80 120.40 105.92 1du3 s VAL 126 Ca 0.33 -1.02 -0.02 0.00 -1.81 0.00 0.00 61.98 59.46 1du3 s VAL 126 Cb -0.07 -2.52 0.05 0.00 0.56 0.00 0.00 36.38 34.41 1du3 s VAL 126 CO 0.23 0.00 0.89 -1.00 -0.31 0.00 0.00 175.10 174.91 1du3 s HIS 127 N -2.99 2.81 -0.62 2.82 0.09 -1.26 0.19 115.29 116.34 1du3 s HIS 127 Ca 0.14 0.18 -0.27 0.00 -0.00 0.00 0.00 55.06 55.10 1du3 s HIS 127 Cb -0.05 -2.97 0.03 0.00 -0.00 0.00 0.00 32.58 29.59 1du3 s HIS 127 CO 0.10 -1.16 1.18 -1.59 -0.00 0.00 0.00 174.74 173.26 1du3 s LYS 128 N -5.00 3.41 0.44 1.40 -2.85 -1.20 -4.75 119.74 111.19 1du3 s LYS 128 Ca 0.59 0.05 0.07 0.00 -1.00 0.00 0.00 55.97 55.68 1du3 s LYS 128 Cb -0.10 -4.06 -0.01 0.00 -2.06 0.00 0.00 37.83 31.59 1du3 s LYS 128 CO 0.42 -1.78 0.38 -1.21 0.10 0.00 0.00 175.35 173.26 1du3 s GLU 129 N 5.01 2.46 0.00 1.78 0.41 -1.26 -5.18 118.70 121.92 1du3 s GLU 129 Ca 0.39 -1.63 0.00 0.00 -0.41 0.00 0.00 54.97 53.32 1du3 s GLU 129 Cb -0.08 -2.32 0.00 0.00 -1.78 0.00 0.00 34.13 29.95 1du3 s GLU 129 CO 0.22 -0.27 0.00 0.43 -0.49 0.00 0.00 175.26 175.15