#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jhb n GLN 3 N 0.00 0.23 0.07 0.00 3.00 -1.26 -4.22 117.38 115.19 1jhb n GLN 3 Ca 0.00 0.09 0.13 0.00 -0.01 0.00 0.00 57.00 57.21 1jhb n GLN 3 Cb 0.00 -0.95 0.61 0.00 0.00 0.00 0.00 30.24 29.89 1jhb n GLN 3 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.06 178.55 1jhb h GLU 4 N -0.28 0.14 0.90 -1.09 4.57 -2.03 -2.13 114.58 114.65 1jhb h GLU 4 Ca -0.26 -0.01 -0.04 0.00 -1.18 0.00 0.00 59.36 57.87 1jhb h GLU 4 Cb 1.26 -0.03 0.01 0.00 -0.16 0.00 0.00 28.75 29.82 1jhb h GLU 4 CO -0.13 0.09 -0.46 0.35 -1.18 0.00 0.00 179.01 177.68 1jhb h PHE 5 N 0.14 -1.21 -0.33 0.92 3.04 -1.99 0.31 116.94 117.82 1jhb h PHE 5 Ca 0.16 -0.02 -0.02 0.00 3.98 0.00 0.00 57.97 62.07 1jhb h PHE 5 Cb 0.47 0.41 -0.01 0.00 2.56 0.00 0.00 35.95 39.38 1jhb h PHE 5 CO -0.00 -0.73 0.12 0.28 -2.02 0.00 0.00 178.31 175.96 1jhb h VAL 6 N -1.25 1.19 -0.20 1.41 2.07 -1.86 -1.35 116.25 116.28 1jhb h VAL 6 Ca -0.12 -0.61 0.04 0.00 0.82 0.00 0.00 66.70 66.82 1jhb h VAL 6 Cb 0.97 0.98 -0.04 0.00 -1.52 0.00 0.00 31.29 31.68 1jhb h VAL 6 CO 0.18 0.21 -0.06 -1.13 0.02 0.00 0.00 177.57 176.79 1jhb h ASN 7 N 0.38 -0.22 1.34 0.57 -0.73 -1.20 -1.88 115.58 113.85 1jhb h ASN 7 Ca 0.11 0.06 -0.13 0.00 1.87 0.00 0.00 56.30 58.22 1jhb h ASN 7 Cb 0.22 0.14 -0.02 0.00 0.27 0.00 0.00 38.32 38.92 1jhb h ASN 7 CO -0.01 -0.08 -0.67 0.00 -0.37 0.00 0.00 177.43 176.30 1jhb h LYS 9 N 0.00 0.94 -7.20 0.00 1.79 -0.59 -3.42 116.57 108.08 1jhb h LYS 9 Ca -0.02 -0.27 -0.49 0.00 -2.18 0.00 0.00 60.65 57.69 1jhb h LYS 9 Cb 1.46 -0.10 0.05 0.00 -1.58 0.00 0.00 32.23 32.06 1jhb h LYS 9 CO 0.07 0.92 0.38 0.42 -1.08 0.00 0.00 179.45 180.16 1jhb s ILE 10 N -5.02 4.02 0.18 1.86 1.01 -0.77 -4.97 121.20 117.52 1jhb s ILE 10 Ca -0.11 0.95 -0.08 0.00 0.00 0.00 0.00 60.65 61.41 1jhb s ILE 10 Cb 0.14 -3.48 -0.01 0.00 0.01 0.00 0.00 42.46 39.12 1jhb s ILE 10 CO 0.83 -0.57 0.29 0.00 0.00 0.00 0.00 174.94 175.49 1jhb s GLN 11 N -4.12 1.23 0.80 2.79 -2.07 -1.26 -4.96 119.66 112.08 1jhb s GLN 11 Ca 0.62 -1.27 -0.11 0.00 -1.82 0.00 0.00 55.36 52.77 1jhb s GLN 11 Cb -0.14 0.37 0.08 0.00 -1.09 0.00 0.00 33.01 32.23 1jhb s GLN 11 CO 0.36 -0.45 1.13 -1.25 -1.32 0.00 0.00 175.29 173.76 1jhb s PRO 12 N -4.01 1.88 -1.47 9.60 0.04 -1.26 -2.03 135.00 137.74 1jhb s PRO 12 Ca 0.22 1.41 -0.02 0.00 0.04 0.00 0.00 61.00 62.64 1jhb s PRO 12 Cb 0.03 -1.84 0.00 0.00 0.04 0.00 0.00 34.50 32.74 1jhb s PRO 12 CO 0.04 -1.96 0.29 0.41 0.04 0.00 0.00 177.00 175.81 1jhb n GLY 13 N -0.42 -0.38 3.14 0.56 0.00 -1.26 -4.87 105.19 101.96 1jhb n GLY 13 Ca 0.11 -0.04 -0.11 0.00 0.00 0.00 0.00 46.02 45.98 1jhb n GLY 13 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jhb s LYS 14 N -5.26 0.56 -1.04 1.61 2.20 -1.25 -4.95 119.74 111.61 1jhb s LYS 14 Ca 0.14 -0.47 -0.06 0.00 -0.36 0.00 0.00 55.97 55.23 1jhb s LYS 14 Cb -0.06 0.23 0.26 0.00 -1.51 0.00 0.00 37.83 36.75 1jhb s LYS 14 CO 0.18 -0.15 1.03 0.28 -0.36 0.00 0.00 175.35 176.34 1jhb n VAL 15 N 1.18 4.11 -3.04 4.02 0.31 0.10 -0.60 118.33 124.41 1jhb n VAL 15 Ca -0.21 -5.34 -0.39 0.00 -0.01 0.00 0.00 64.34 58.39 1jhb n VAL 15 Cb 0.57 -2.48 -0.06 0.00 -0.91 0.00 0.00 33.84 30.96 1jhb n VAL 15 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 1jhb s VAL 16 N -1.45 4.45 -0.11 2.52 1.01 -0.52 -1.08 120.40 125.22 1jhb s VAL 16 Ca 0.30 1.57 -0.03 0.00 0.00 0.00 0.00 61.98 63.82 1jhb s VAL 16 Cb -0.08 -4.06 0.04 0.00 0.00 0.00 0.00 36.38 32.29 1jhb s VAL 16 CO -0.08 0.48 0.05 -0.69 0.00 0.00 0.00 175.10 174.86 1jhb s VAL 17 N -1.20 0.12 0.03 2.92 1.01 0.14 -0.18 120.40 123.23 1jhb s VAL 17 Ca 0.36 0.04 -0.28 0.00 0.00 0.00 0.00 61.98 62.10 1jhb s VAL 17 Cb -0.22 -0.49 -0.04 0.00 0.00 0.00 0.00 36.38 35.63 1jhb s VAL 17 CO 0.24 0.02 0.91 -0.36 0.00 0.00 0.00 175.10 175.91 1jhb s PHE 18 N 2.06 3.70 0.22 5.22 0.08 -0.36 -0.16 117.98 128.75 1jhb s PHE 18 Ca 0.03 1.64 -0.00 0.00 0.12 0.00 0.00 56.93 58.72 1jhb s PHE 18 Cb -0.14 -3.02 -0.04 0.00 -0.57 0.00 0.00 43.02 39.26 1jhb s PHE 18 CO -0.06 0.10 0.17 0.96 -0.10 0.00 0.00 175.22 176.29 1jhb s ILE 19 N 0.55 0.00 0.01 0.64 -4.36 0.55 -1.29 121.20 117.29 1jhb s ILE 19 Ca 0.47 -1.97 -0.00 0.00 -0.26 0.00 0.00 60.65 58.89 1jhb s ILE 19 Cb -0.21 -2.49 -0.01 0.00 1.25 0.00 0.00 42.46 41.00 1jhb s ILE 19 CO 0.26 0.00 -0.01 -1.59 0.24 0.00 0.00 174.94 173.85 1jhb s LYS 20 N -4.05 0.13 0.05 0.37 -2.85 -1.26 -0.20 119.74 111.93 1jhb s LYS 20 Ca 0.38 -0.23 0.20 0.00 -1.00 0.00 0.00 55.97 55.32 1jhb s LYS 20 Cb 0.06 0.05 0.84 0.00 -2.06 0.00 0.00 37.83 36.72 1jhb s LYS 20 CO 0.14 -0.02 1.64 -0.35 0.10 0.00 0.00 175.35 176.86 1jhb n PRO 21 N 2.49 0.05 0.00 1.78 -0.04 -1.26 -2.42 135.00 135.60 1jhb n PRO 21 Ca -0.17 0.21 0.12 0.00 -0.04 0.00 0.00 63.50 63.63 1jhb n PRO 21 Cb 0.58 -1.57 0.29 0.00 -0.04 0.00 0.00 33.50 32.76 1jhb n PRO 21 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1jhb n THR 22 N -1.66 0.00 -2.60 0.52 -2.24 -1.26 -4.71 114.28 102.34 1jhb n THR 22 Ca 0.04 -0.02 -0.43 0.00 -2.27 0.00 0.00 64.05 61.38 1jhb n THR 22 Cb 0.24 0.23 -0.02 0.00 -2.10 0.00 0.00 70.33 68.67 1jhb n THR 22 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jhb h PRO 24 N 7.38 0.00 0.00 0.00 0.13 -1.87 -2.84 132.00 134.80 1jhb h PRO 24 Ca -0.29 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.72 1jhb h PRO 24 Cb 1.13 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.24 1jhb h PRO 24 CO 0.90 0.12 -0.60 1.88 -0.23 0.00 0.00 178.00 180.08 1jhb h TYR 25 N 0.00 0.00 -0.10 1.56 0.05 -1.91 -2.76 116.97 113.81 1jhb h TYR 25 Ca -0.00 0.00 -0.09 0.00 0.05 0.00 0.00 58.73 58.68 1jhb h TYR 25 Cb 0.43 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.16 1jhb h TYR 25 CO 0.00 0.60 -0.36 0.00 -1.05 0.00 0.00 178.16 177.35 1jhb h ARG 27 N 0.18 0.91 0.73 0.00 2.43 -1.59 -1.22 114.38 115.82 1jhb h ARG 27 Ca 0.02 -0.28 -0.03 0.00 -0.81 0.00 0.00 59.98 58.89 1jhb h ARG 27 Cb 0.72 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 30.18 1jhb h ARG 27 CO 0.05 0.92 -0.48 -0.09 -1.51 0.00 0.00 179.97 178.86 1jhb h ARG 28 N 0.84 -1.10 -0.88 0.20 9.65 -1.42 -2.76 114.38 118.91 1jhb h ARG 28 Ca 0.15 0.08 0.18 0.00 -1.10 0.00 0.00 59.98 59.28 1jhb h ARG 28 Cb 0.53 0.25 -0.07 0.00 -1.39 0.00 0.00 29.97 29.29 1jhb h ARG 28 CO 0.03 -0.74 0.58 0.00 2.80 0.00 0.00 179.97 182.64 1jhb h ALA 29 N -1.03 2.04 -0.37 2.80 0.00 -1.21 -0.08 119.26 121.40 1jhb h ALA 29 Ca -0.10 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1jhb h ALA 29 Cb 0.93 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.64 1jhb h ALA 29 CO 0.07 -0.31 0.21 1.96 0.00 0.00 0.00 179.25 181.19 1jhb h GLN 30 N 0.52 0.52 0.04 0.00 4.20 -0.99 0.96 115.11 120.35 1jhb h GLN 30 Ca 0.46 -0.06 -0.00 0.00 0.06 0.00 0.00 58.65 59.11 1jhb h GLN 30 Cb 0.97 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.64 1jhb h GLN 30 CO -0.19 0.41 -0.02 1.05 -0.67 0.00 0.00 178.83 179.41 1jhb h GLU 31 N 0.48 -0.05 -0.69 1.46 4.11 -1.05 -0.84 114.58 118.01 1jhb h GLU 31 Ca 0.13 0.00 0.14 0.00 0.07 0.00 0.00 59.36 59.70 1jhb h GLU 31 Cb 0.04 0.01 -0.13 0.00 0.50 0.00 0.00 28.75 29.17 1jhb h GLU 31 CO -0.02 0.51 -0.19 0.82 0.07 0.00 0.00 179.01 180.20 1jhb h ILE 32 N -0.65 0.29 0.04 -1.06 2.04 -0.95 0.26 117.51 117.48 1jhb h ILE 32 Ca -0.01 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 65.80 1jhb h ILE 32 Cb 0.58 0.29 0.01 0.00 -0.74 0.00 0.00 36.82 36.96 1jhb h ILE 32 CO 0.01 0.00 -0.23 -0.07 0.00 0.00 0.00 178.15 177.86 1jhb h LEU 33 N -0.02 0.14 0.00 1.44 3.38 -0.90 -3.33 115.31 116.03 1jhb h LEU 33 Ca 0.32 -0.97 0.00 0.00 0.09 0.00 0.00 57.88 57.33 1jhb h LEU 33 Cb 0.51 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.22 1jhb h LEU 33 CO -0.71 1.10 0.00 -0.24 0.09 0.00 0.00 178.44 178.67 1jhb n SER 34 N -4.48 0.00 0.24 -0.43 2.88 -0.32 -1.95 113.62 109.56 1jhb n SER 34 Ca -0.11 0.11 0.13 0.00 -1.33 0.00 0.00 58.87 57.67 1jhb n SER 34 Cb 0.57 -0.31 0.45 0.00 -0.75 0.00 0.00 64.21 64.17 1jhb n SER 34 CO 0.00 0.00 0.00 1.56 -1.23 0.00 0.00 175.04 175.37 1jhb h GLN 35 N 0.00 0.00 -6.04 -1.46 4.20 -0.63 -3.46 115.11 107.72 1jhb h GLN 35 Ca 0.00 0.00 -0.60 0.00 0.06 0.00 0.00 58.65 58.11 1jhb h GLN 35 Cb 0.16 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 27.89 1jhb h GLN 35 CO 0.00 0.09 -0.23 -0.51 -0.67 0.00 0.00 178.83 177.51 1jhb s LEU 36 N -6.35 4.42 -0.38 1.46 1.43 -0.82 -5.03 118.68 113.41 1jhb s LEU 36 Ca 0.03 0.88 -0.29 0.00 -1.03 0.00 0.00 54.13 53.72 1jhb s LEU 36 Cb 0.08 -2.73 -0.00 0.00 0.03 0.00 0.00 46.19 43.57 1jhb s LEU 36 CO 0.61 0.27 1.57 -2.16 0.23 0.00 0.00 176.35 176.87 1jhb s PRO 37 N -1.42 3.46 0.05 1.29 0.04 -1.26 -4.98 135.00 132.19 1jhb s PRO 37 Ca 0.27 1.12 0.03 0.00 0.04 0.00 0.00 61.00 62.47 1jhb s PRO 37 Cb -0.15 -4.10 -0.03 0.00 0.04 0.00 0.00 34.50 30.26 1jhb s PRO 37 CO 0.15 -1.70 -0.11 0.42 0.04 0.00 0.00 177.00 175.80 1jhb s ILE 38 N 6.07 0.79 0.07 0.56 1.01 -1.25 -3.67 121.20 124.78 1jhb s ILE 38 Ca 0.69 -1.17 -0.35 0.00 0.00 0.00 0.00 60.65 59.82 1jhb s ILE 38 Cb -0.17 -0.81 -0.14 0.00 0.01 0.00 0.00 42.46 41.35 1jhb s ILE 38 CO 0.33 -0.31 1.58 0.29 0.00 0.00 0.00 174.94 176.83 1jhb n LYS 39 N 1.41 1.83 -1.73 2.79 4.76 0.29 -4.72 118.16 122.79 1jhb n LYS 39 Ca -0.22 0.66 -0.42 0.00 -2.87 0.00 0.00 58.31 55.47 1jhb n LYS 39 Cb 0.54 -2.41 -0.03 0.00 -1.84 0.00 0.00 35.03 31.30 1jhb n LYS 39 CO 0.00 0.00 0.00 -1.14 -1.37 0.00 0.00 177.40 174.89 1jhb s GLN 40 N 1.50 4.12 0.00 1.97 0.74 -1.26 -1.59 119.66 125.15 1jhb s GLN 40 Ca 0.84 2.61 0.00 0.00 0.05 0.00 0.00 55.36 58.86 1jhb s GLN 40 Cb -0.78 -3.06 0.00 0.00 1.10 0.00 0.00 33.01 30.27 1jhb s GLN 40 CO 0.44 -0.73 0.00 0.41 -0.55 0.00 0.00 175.29 174.86 1jhb n GLY 41 N 3.60 3.37 0.16 2.59 0.00 -1.26 -4.92 105.19 108.73 1jhb n GLY 41 Ca 0.14 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.07 1jhb n GLY 41 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jhb h LEU 42 N 0.00 0.42 -8.73 0.99 3.38 -1.66 -3.41 115.31 106.31 1jhb h LEU 42 Ca 0.00 -0.29 -0.59 0.00 0.09 0.00 0.00 57.88 57.09 1jhb h LEU 42 Cb 0.00 -0.13 -0.09 0.00 0.09 0.00 0.00 40.66 40.53 1jhb h LEU 42 CO 0.00 1.03 0.69 -0.22 0.09 0.00 0.00 178.44 180.03 1jhb s LEU 43 N -7.84 3.91 -0.23 1.67 1.98 -1.26 0.02 118.68 116.92 1jhb s LEU 43 Ca -0.05 0.35 -0.01 0.00 -2.89 0.00 0.00 54.13 51.54 1jhb s LEU 43 Cb 0.10 -3.31 0.06 0.00 0.66 0.00 0.00 46.19 43.70 1jhb s LEU 43 CO 0.84 -1.05 -0.01 -0.70 -1.89 0.00 0.00 176.35 173.54 1jhb s GLU 44 N 3.86 1.21 -0.64 1.98 2.12 -0.24 -4.99 118.70 121.99 1jhb s GLU 44 Ca 0.40 -0.83 -0.25 0.00 0.36 0.00 0.00 54.97 54.65 1jhb s GLU 44 Cb -0.10 -2.39 0.04 0.00 0.26 0.00 0.00 34.13 31.94 1jhb s GLU 44 CO 0.25 -0.66 1.09 -0.06 -0.54 0.00 0.00 175.26 175.34 1jhb s PHE 45 N 1.56 2.58 0.04 5.30 0.08 -1.26 -0.69 117.98 125.58 1jhb s PHE 45 Ca -0.02 -0.11 -0.20 0.00 0.12 0.00 0.00 56.93 56.72 1jhb s PHE 45 Cb -0.18 -4.37 -0.06 0.00 -0.57 0.00 0.00 43.02 37.84 1jhb s PHE 45 CO -0.09 -1.69 0.59 0.08 -0.10 0.00 0.00 175.22 174.02 1jhb s VAL 46 N 4.68 4.81 0.18 -0.44 1.01 0.78 -4.93 120.40 126.48 1jhb s VAL 46 Ca 0.31 1.26 -0.08 0.00 0.00 0.00 0.00 61.98 63.48 1jhb s VAL 46 Cb -0.12 -3.93 -0.06 0.00 0.00 0.00 0.00 36.38 32.27 1jhb s VAL 46 CO 0.16 0.48 0.46 -0.62 0.00 0.00 0.00 175.10 175.59 1jhb s ASP 47 N -0.64 6.57 -0.00 3.32 -1.08 -1.26 -0.33 116.67 123.25 1jhb s ASP 47 Ca 0.30 0.77 0.09 0.00 -0.52 0.00 0.00 52.55 53.19 1jhb s ASP 47 Cb -0.19 -2.16 0.25 0.00 -1.46 0.00 0.00 42.92 39.35 1jhb s ASP 47 CO 0.18 0.00 1.21 2.30 0.52 0.00 0.00 175.17 179.38 1jhb n ILE 48 N 0.06 1.02 0.00 4.11 -5.35 0.71 -4.61 119.36 115.31 1jhb n ILE 48 Ca -0.02 -1.02 0.00 0.00 -0.27 0.00 0.00 62.75 61.45 1jhb n ILE 48 Cb 0.52 0.49 0.00 0.00 -1.74 0.00 0.00 39.64 38.91 1jhb n ILE 48 CO 0.00 0.00 0.00 1.07 -1.76 0.00 0.00 176.55 175.86 1jhb n THR 49 N 0.29 0.00 -0.13 7.28 5.66 -1.26 -1.64 114.28 124.47 1jhb n THR 49 Ca 0.09 0.00 0.03 0.00 -3.05 0.00 0.00 64.05 61.13 1jhb n THR 49 Cb 0.40 0.13 0.33 0.00 -1.55 0.00 0.00 70.33 69.65 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb h ALA 50 N 0.00 1.61 0.00 1.79 0.00 -1.94 -3.37 119.26 117.36 1jhb h ALA 50 Ca 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1jhb h ALA 50 Cb 0.01 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1jhb h ALA 50 CO 0.00 0.34 -0.30 0.25 0.00 0.00 0.00 179.25 179.54 1jhb n THR 51 N -4.45 0.00 -1.01 0.00 -2.24 -1.26 -5.12 114.28 100.20 1jhb n THR 51 Ca 0.07 -0.04 0.00 0.00 -2.27 0.00 0.00 64.05 61.81 1jhb n THR 51 Cb 0.09 0.30 0.00 0.00 -2.10 0.00 0.00 70.33 68.63 1jhb n THR 51 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 1jhb n ASN 52 N 0.02 0.57 -3.62 3.42 6.94 -1.26 -5.13 115.26 116.20 1jhb n ASN 52 Ca -0.01 0.00 -0.29 0.00 -0.02 0.00 0.00 54.58 54.26 1jhb n ASN 52 Cb 0.63 0.00 -0.15 0.00 -2.36 0.00 0.00 39.78 37.90 1jhb n ASN 52 CO 0.00 0.00 0.00 -1.00 -1.03 0.00 0.00 177.26 175.23 1jhb s HIS 53 N -0.52 0.81 0.10 -2.53 3.76 -1.26 -4.92 115.29 110.73 1jhb s HIS 53 Ca 0.00 -1.15 -0.21 0.00 -0.15 0.00 0.00 55.06 53.55 1jhb s HIS 53 Cb 0.00 -1.17 -0.06 0.00 1.11 0.00 0.00 32.58 32.46 1jhb s HIS 53 CO 0.00 -0.83 1.36 0.00 -0.85 0.00 0.00 174.74 174.43 1jhb h THR 54 N 6.44 0.00 -1.43 1.30 1.03 -1.67 -2.12 112.91 116.47 1jhb h THR 54 Ca -0.17 0.00 0.43 0.00 -0.01 0.00 0.00 66.41 66.65 1jhb h THR 54 Cb 1.02 0.00 -0.09 0.00 -1.07 0.00 0.00 68.15 68.01 1jhb h THR 54 CO 0.44 0.00 0.98 -1.13 -0.01 0.00 0.00 175.52 175.80 1jhb h ASN 55 N -0.10 0.15 0.00 0.00 -0.73 -1.96 0.31 115.58 113.26 1jhb h ASN 55 Ca 0.09 0.06 0.00 0.00 1.87 0.00 0.00 56.30 58.32 1jhb h ASN 55 Cb 0.32 0.05 0.00 0.00 0.27 0.00 0.00 38.32 38.96 1jhb h ASN 55 CO -0.55 -0.06 -0.30 -0.33 -0.37 0.00 0.00 177.43 175.83 1jhb h GLU 56 N 0.08 0.00 -0.71 6.67 5.08 -1.88 -3.34 114.58 120.48 1jhb h GLU 56 Ca 0.76 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 59.26 1jhb h GLU 56 Cb 2.68 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 31.89 1jhb h GLU 56 CO -0.20 0.00 0.48 0.82 -1.00 0.00 0.00 179.01 179.10 1jhb h ILE 57 N -0.93 0.81 -0.13 3.13 2.04 -0.57 -0.09 117.51 121.77 1jhb h ILE 57 Ca 0.00 -0.13 -0.21 0.00 1.00 0.00 0.00 64.86 65.51 1jhb h ILE 57 Cb 0.30 0.39 0.01 0.00 -0.74 0.00 0.00 36.82 36.78 1jhb h ILE 57 CO 0.00 0.07 -0.75 1.56 0.00 0.00 0.00 178.15 179.03 1jhb h GLN 58 N 0.39 0.74 -0.36 2.37 4.20 -0.63 0.17 115.11 121.99 1jhb h GLN 58 Ca 0.34 -0.62 -0.04 0.00 0.06 0.00 0.00 58.65 58.39 1jhb h GLN 58 Cb 0.80 0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.70 1jhb h GLN 58 CO -0.10 1.23 0.05 0.22 -0.67 0.00 0.00 178.83 179.56 1jhb h ASP 59 N 0.46 0.58 -0.25 1.46 3.58 -1.36 0.29 116.42 121.17 1jhb h ASP 59 Ca -0.06 -0.27 0.02 0.00 0.42 0.00 0.00 57.03 57.15 1jhb h ASP 59 Cb 1.38 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 42.26 1jhb h ASP 59 CO 0.15 0.70 0.11 0.22 -2.88 0.00 0.00 179.24 177.54 1jhb h TYR 60 N 0.44 0.20 -0.76 0.28 3.20 -0.93 -2.18 116.97 117.21 1jhb h TYR 60 Ca 0.11 0.01 0.08 0.00 3.14 0.00 0.00 58.73 62.07 1jhb h TYR 60 Cb 0.37 -0.05 -0.05 0.00 1.54 0.00 0.00 36.73 38.54 1jhb h TYR 60 CO 0.03 0.10 0.50 -0.07 -1.64 0.00 0.00 178.16 177.08 1jhb h LEU 61 N 0.23 0.66 -0.22 2.82 3.38 -0.40 0.90 115.31 122.69 1jhb h LEU 61 Ca 0.10 0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.13 1jhb h LEU 61 Cb 0.05 -0.13 -0.05 0.00 0.09 0.00 0.00 40.66 40.62 1jhb h LEU 61 CO -0.09 0.41 -0.08 -0.61 0.09 0.00 0.00 178.44 178.16 1jhb h GLN 62 N 0.74 -0.05 -0.22 1.13 4.15 -0.33 0.51 115.11 121.05 1jhb h GLN 62 Ca 0.34 0.00 -0.07 0.00 0.77 0.00 0.00 58.65 59.70 1jhb h GLN 62 Cb 0.37 0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.06 1jhb h GLN 62 CO -0.12 -0.03 -0.13 0.37 -1.93 0.00 0.00 178.83 176.99 1jhb h GLN 63 N -0.05 0.47 -0.00 1.69 4.15 -0.79 0.29 115.11 120.87 1jhb h GLN 63 Ca 0.11 -0.22 -0.17 0.00 0.77 0.00 0.00 58.65 59.14 1jhb h GLN 63 Cb 0.22 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 27.88 1jhb h GLN 63 CO -0.25 0.76 -0.81 1.25 -1.93 0.00 0.00 178.83 177.85 1jhb h LEU 64 N 0.17 0.07 0.00 -2.39 5.85 -0.63 -3.37 115.31 115.01 1jhb h LEU 64 Ca 0.04 -0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.71 1jhb h LEU 64 Cb 0.64 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.64 1jhb h LEU 64 CO 0.04 0.85 -0.23 0.35 -0.34 0.00 0.00 178.44 179.11 1jhb n THR 65 N -3.62 0.00 -0.09 1.05 -2.24 0.15 -5.04 114.28 104.50 1jhb n THR 65 Ca -0.01 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.47 1jhb n THR 65 Cb 0.77 0.84 0.00 0.00 -2.10 0.00 0.00 70.33 69.84 1jhb n THR 65 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jhb n GLY 66 N 1.15 0.51 3.51 3.38 0.00 0.08 -5.01 105.19 108.82 1jhb n GLY 66 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.84 1jhb n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb s ALA 67 N -2.19 -1.72 -0.10 4.61 0.00 -1.16 -4.96 121.76 116.23 1jhb s ALA 67 Ca 0.00 1.31 0.17 0.00 0.00 0.00 0.00 51.96 53.44 1jhb s ALA 67 Cb 0.00 -0.06 -0.25 0.00 0.00 0.00 0.00 23.12 22.81 1jhb s ALA 67 CO 0.00 -0.36 0.22 2.89 0.00 0.00 0.00 175.76 178.51 1jhb n ARG 68 N 1.02 0.88 -2.34 0.00 1.85 -1.26 -2.88 116.66 113.94 1jhb n ARG 68 Ca -0.19 -0.09 -0.38 0.00 -1.00 0.00 0.00 57.85 56.20 1jhb n ARG 68 Cb 0.57 -1.44 -0.02 0.00 -1.05 0.00 0.00 32.46 30.51 1jhb n ARG 68 CO 0.00 0.00 0.00 0.95 -0.01 0.00 0.00 177.63 178.57 1jhb s THR 69 N -2.83 3.25 0.35 8.89 -4.23 -1.26 -4.82 115.64 114.99 1jhb s THR 69 Ca -0.08 1.03 0.08 0.00 -1.18 0.00 0.00 61.69 61.55 1jhb s THR 69 Cb 0.08 -3.57 -0.04 0.00 1.34 0.00 0.00 72.50 70.31 1jhb s THR 69 CO 0.74 0.08 0.15 0.68 -0.54 0.00 0.00 174.62 175.74 1jhb s VAL 70 N -1.45 2.88 0.93 2.29 -7.23 -1.26 -4.62 120.40 111.95 1jhb s VAL 70 Ca 0.57 -1.69 -0.11 0.00 -1.81 0.00 0.00 61.98 58.94 1jhb s VAL 70 Cb -0.29 -2.97 0.16 0.00 0.56 0.00 0.00 36.38 33.83 1jhb s VAL 70 CO 0.37 -0.15 1.11 -2.16 -0.31 0.00 0.00 175.10 173.96 1jhb s PRO 71 N -3.86 0.89 -0.32 4.82 0.04 -1.26 -4.77 135.00 130.54 1jhb s PRO 71 Ca 0.38 1.33 -0.02 0.00 0.04 0.00 0.00 61.00 62.73 1jhb s PRO 71 Cb -0.01 -1.73 0.11 0.00 0.04 0.00 0.00 34.50 32.91 1jhb s PRO 71 CO 0.23 -2.65 0.15 0.50 0.04 0.00 0.00 177.00 175.27 1jhb s ARG 72 N -4.68 0.44 -0.10 4.56 3.52 -0.41 -3.96 118.95 118.31 1jhb s ARG 72 Ca 0.66 -0.90 -0.25 0.00 -0.13 0.00 0.00 55.73 55.11 1jhb s ARG 72 Cb -0.22 -1.42 -0.03 0.00 -1.56 0.00 0.00 34.95 31.72 1jhb s ARG 72 CO 0.59 -1.07 0.78 0.08 -0.81 0.00 0.00 175.30 174.87 1jhb s VAL 73 N 1.67 4.97 -0.48 7.11 1.01 -0.92 -1.22 120.40 132.53 1jhb s VAL 73 Ca 0.12 1.57 -0.02 0.00 0.00 0.00 0.00 61.98 63.65 1jhb s VAL 73 Cb -0.18 -4.10 0.13 0.00 0.00 0.00 0.00 36.38 32.22 1jhb s VAL 73 CO -0.24 0.16 0.27 -0.36 0.00 0.00 0.00 175.10 174.93 1jhb s PHE 74 N 1.34 3.51 -0.52 5.22 0.08 0.75 -0.86 117.98 127.50 1jhb s PHE 74 Ca 0.39 -2.64 -0.26 0.00 0.12 0.00 0.00 56.93 54.54 1jhb s PHE 74 Cb -0.18 -3.15 0.03 0.00 -0.57 0.00 0.00 43.02 39.15 1jhb s PHE 74 CO 0.17 -0.91 1.02 0.42 -0.10 0.00 0.00 175.22 175.82 1jhb s ILE 75 N 0.60 4.30 -0.35 0.64 1.09 0.08 -1.44 121.20 126.12 1jhb s ILE 75 Ca 0.12 0.70 -0.31 0.00 -1.10 0.00 0.00 60.65 60.06 1jhb s ILE 75 Cb -0.22 -4.56 0.05 0.00 -1.06 0.00 0.00 42.46 36.67 1jhb s ILE 75 CO -0.04 -1.06 0.52 0.61 -0.10 0.00 0.00 174.94 174.87 1jhb n GLY 76 N 5.01 0.16 1.78 6.18 0.00 0.23 -1.21 105.19 117.34 1jhb n GLY 76 Ca 0.06 0.92 -0.05 0.00 0.00 0.00 0.00 46.02 46.95 1jhb n GLY 76 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1jhb n LYS 77 N 0.04 -1.43 -3.98 1.61 4.76 -0.86 -4.63 118.16 113.67 1jhb n LYS 77 Ca -0.07 0.32 -0.34 0.00 -2.87 0.00 0.00 58.31 55.35 1jhb n LYS 77 Cb 0.61 -4.12 -0.14 0.00 -1.84 0.00 0.00 35.03 29.53 1jhb n LYS 77 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 1jhb s ASP 78 N -1.26 4.61 -0.16 4.39 -1.08 -0.35 -5.01 116.67 117.80 1jhb s ASP 78 Ca 0.00 -1.26 -0.29 0.00 -0.52 0.00 0.00 52.55 50.48 1jhb s ASP 78 Cb 0.00 -1.64 -0.03 0.00 -1.46 0.00 0.00 42.92 39.79 1jhb s ASP 78 CO 0.00 -0.21 1.60 0.00 0.52 0.00 0.00 175.17 177.07 1jhb h ILE 80 N 5.89 0.26 0.00 0.00 -0.00 -1.36 -3.49 117.51 118.81 1jhb h ILE 80 Ca -0.35 -1.40 0.00 0.00 -0.00 0.00 0.00 64.86 63.11 1jhb h ILE 80 Cb 1.16 1.98 0.00 0.00 -0.00 0.00 0.00 36.82 39.96 1jhb h ILE 80 CO 0.98 0.15 0.00 0.61 -0.00 0.00 0.00 178.15 179.89 1jhb n GLY 81 N 1.18 0.66 0.00 0.16 0.00 -1.25 -4.85 105.19 101.09 1jhb n GLY 81 Ca 0.01 -1.97 0.00 0.00 0.00 0.00 0.00 46.02 44.07 1jhb n GLY 81 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jhb n GLY 82 N 0.00 1.72 0.23 -0.02 0.00 -1.26 -2.17 105.19 103.69 1jhb n GLY 82 Ca 0.00 -2.09 0.10 0.00 0.00 0.00 0.00 46.02 44.04 1jhb n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb h SER 84 N 0.00 0.09 -0.47 0.00 0.02 -1.95 -0.25 113.55 111.00 1jhb h SER 84 Ca -0.00 -0.03 -0.11 0.00 -0.84 0.00 0.00 61.79 60.81 1jhb h SER 84 Cb 0.59 -0.02 -0.01 0.00 0.14 0.00 0.00 62.40 63.10 1jhb h SER 84 CO 0.03 0.10 -0.12 0.44 -1.14 0.00 0.00 176.83 176.13 1jhb h ASP 85 N 0.07 0.91 -0.96 3.07 3.32 -1.85 -2.96 116.42 118.03 1jhb h ASP 85 Ca 0.03 -0.36 0.08 0.00 0.02 0.00 0.00 57.03 56.79 1jhb h ASP 85 Cb 0.02 -0.25 -0.07 0.00 0.22 0.00 0.00 39.33 39.25 1jhb h ASP 85 CO -0.01 1.07 0.62 0.25 -1.72 0.00 0.00 179.24 179.45 1jhb h LEU 86 N 0.75 0.94 -0.35 1.55 5.85 -0.82 -0.39 115.31 122.83 1jhb h LEU 86 Ca 0.12 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.85 1jhb h LEU 86 Cb 0.67 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 41.50 1jhb h LEU 86 CO 0.05 0.58 0.18 0.58 -0.34 0.00 0.00 178.44 179.48 1jhb h VAL 87 N 1.05 1.15 0.54 1.05 2.07 -0.89 -0.15 116.25 121.07 1jhb h VAL 87 Ca 0.43 -0.41 -0.02 0.00 0.82 0.00 0.00 66.70 67.52 1jhb h VAL 87 Cb 0.28 0.78 -0.00 0.00 -1.52 0.00 0.00 31.29 30.83 1jhb h VAL 87 CO -0.18 0.15 -0.33 0.28 0.02 0.00 0.00 177.57 177.51 1jhb h SER 88 N 0.43 -0.82 0.30 0.57 0.02 -1.03 -0.50 113.55 112.52 1jhb h SER 88 Ca 0.12 0.05 -0.04 0.00 -0.84 0.00 0.00 61.79 61.08 1jhb h SER 88 Cb 0.08 0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.86 1jhb h SER 88 CO -0.02 -0.52 -0.17 -0.07 -1.14 0.00 0.00 176.83 174.92 1jhb h LEU 89 N -0.82 0.00 0.25 5.07 4.07 -1.02 0.32 115.31 123.18 1jhb h LEU 89 Ca -0.06 0.00 -0.01 0.00 0.08 0.00 0.00 57.88 57.88 1jhb h LEU 89 Cb 0.67 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.41 1jhb h LEU 89 CO 0.07 0.17 -0.12 -0.61 -1.08 0.00 0.00 178.44 176.87 1jhb h GLN 90 N 0.00 -0.32 -0.38 1.13 4.15 -0.68 0.16 115.11 119.16 1jhb h GLN 90 Ca -0.00 0.02 -0.14 0.00 0.77 0.00 0.00 58.65 59.30 1jhb h GLN 90 Cb 0.37 0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.12 1jhb h GLN 90 CO 0.02 0.02 -0.31 0.37 -1.93 0.00 0.00 178.83 177.01 1jhb h GLN 91 N -0.74 0.89 0.00 1.69 -0.00 0.33 -1.57 115.11 115.71 1jhb h GLN 91 Ca -0.03 -0.44 -0.01 0.00 -0.00 0.00 0.00 58.65 58.17 1jhb h GLN 91 Cb 0.49 0.00 -0.00 0.00 0.00 0.00 0.00 27.48 27.98 1jhb h GLN 91 CO 0.06 1.09 -0.03 1.03 0.00 0.00 0.00 178.83 180.98 1jhb h SER 92 N 0.70 0.00 0.00 -0.69 0.87 -0.59 -3.47 113.55 110.37 1jhb h SER 92 Ca 0.07 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.63 1jhb h SER 92 Cb 0.89 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.85 1jhb h SER 92 CO 0.08 0.03 0.00 0.61 -0.53 0.00 0.00 176.83 177.02 1jhb n GLY 93 N 0.07 0.53 0.26 5.77 0.00 -0.59 -4.91 105.19 106.32 1jhb n GLY 93 Ca 0.01 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.06 1jhb n GLY 93 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1jhb h GLU 94 N 1.33 0.24 -0.93 1.61 5.08 -1.04 -2.20 114.58 118.67 1jhb h GLU 94 Ca 0.00 -0.04 0.08 0.00 -1.00 0.00 0.00 59.36 58.40 1jhb h GLU 94 Cb 0.14 -0.04 -0.07 0.00 0.50 0.00 0.00 28.75 29.27 1jhb h GLU 94 CO 0.00 0.29 0.58 1.25 -1.00 0.00 0.00 179.01 180.14 1jhb h LEU 95 N 0.24 0.90 -0.19 1.33 5.85 -1.36 -1.05 115.31 121.04 1jhb h LEU 95 Ca 0.06 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.79 1jhb h LEU 95 Cb 0.21 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 1jhb h LEU 95 CO 0.01 0.55 0.08 -0.07 -0.34 0.00 0.00 178.44 178.66 1jhb h LEU 96 N 1.02 0.25 -0.05 2.25 -0.00 -1.62 0.88 115.31 118.05 1jhb h LEU 96 Ca 0.42 -0.16 -0.00 0.00 -0.00 0.00 0.00 57.88 58.14 1jhb h LEU 96 Cb 0.26 -0.07 -0.00 0.00 -0.00 0.00 0.00 40.66 40.85 1jhb h LEU 96 CO -0.20 0.34 0.03 0.74 -0.00 0.00 0.00 178.44 179.35 1jhb h THR 97 N 0.15 1.04 -0.51 0.22 2.02 -1.56 -0.43 112.91 113.84 1jhb h THR 97 Ca 0.06 -0.12 0.10 0.00 0.77 0.00 0.00 66.41 67.22 1jhb h THR 97 Cb 0.17 1.04 -0.09 0.00 -1.74 0.00 0.00 68.15 67.53 1jhb h THR 97 CO -0.01 0.04 -0.02 0.03 0.37 0.00 0.00 175.52 175.93 1jhb h ARG 98 N 0.02 0.09 -0.05 6.66 2.47 -0.83 -2.23 114.38 120.51 1jhb h ARG 98 Ca 0.02 -0.01 -0.01 0.00 -1.26 0.00 0.00 59.98 58.73 1jhb h ARG 98 Cb 0.04 -0.02 -0.00 0.00 -1.65 0.00 0.00 29.97 28.33 1jhb h ARG 98 CO -0.00 0.06 0.01 -0.07 0.56 0.00 0.00 179.97 180.53 1jhb h LEU 99 N 0.09 0.08 -1.56 3.04 4.07 -0.66 -3.32 115.31 117.05 1jhb h LEU 99 Ca 0.26 -0.25 -0.04 0.00 0.08 0.00 0.00 57.88 57.93 1jhb h LEU 99 Cb 0.39 -0.02 -0.01 0.00 1.08 0.00 0.00 40.66 42.11 1jhb h LEU 99 CO -0.44 0.30 -0.19 0.50 -1.08 0.00 0.00 178.44 177.53 1jhb h LYS 100 N -0.16 0.00 -0.75 1.13 3.64 -0.46 0.06 116.57 120.04 1jhb h LYS 100 Ca 0.01 0.00 0.17 0.00 -1.27 0.00 0.00 60.65 59.56 1jhb h LYS 100 Cb 0.26 0.00 -0.12 0.00 -0.41 0.00 0.00 32.23 31.96 1jhb h LYS 100 CO 0.00 0.19 0.13 0.37 -2.27 0.00 0.00 179.45 177.87 1jhb h GLN 101 N 0.00 0.21 0.00 1.90 4.15 -1.61 -0.03 115.11 119.73 1jhb h GLN 101 Ca -0.00 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.41 1jhb h GLN 101 Cb 0.52 -0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.16 1jhb h GLN 101 CO 0.02 0.14 0.00 0.44 -1.93 0.00 0.00 178.83 177.50 1jhb n ILE 102 N -5.22 0.00 -2.33 2.39 -6.64 0.00 -4.85 119.36 102.72 1jhb n ILE 102 Ca 0.14 0.00 -0.04 0.00 -1.77 0.00 0.00 62.75 61.09 1jhb n ILE 102 Cb 0.48 -0.11 0.00 0.00 -1.44 0.00 0.00 39.64 38.58 1jhb n ILE 102 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 1jhb n GLY 103 N 0.58 0.43 0.00 3.28 0.00 -0.02 -4.39 105.19 105.06 1jhb n GLY 103 Ca 0.05 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 45.42 1jhb n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb n ALA 104 N -1.91 0.00 -1.82 4.61 0.00 -1.21 -4.72 120.51 115.46 1jhb n ALA 104 Ca -0.02 -0.03 -0.42 0.00 0.00 0.00 0.00 53.44 52.97 1jhb n ALA 104 Cb 0.52 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.95 1jhb n ALA 104 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1jhb s LEU 105 N -2.96 4.36 0.00 0.00 1.43 -1.26 -0.55 118.68 119.71 1jhb s LEU 105 Ca 0.00 2.80 0.00 0.00 -1.03 0.00 0.00 54.13 55.90 1jhb s LEU 105 Cb 0.00 -3.62 0.00 0.00 0.03 0.00 0.00 46.19 42.60 1jhb s LEU 105 CO 0.00 -0.84 0.00 1.67 0.23 0.00 0.00 176.35 177.41