#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 0.33 0.15 0.00 7.27 -1.26 -2.08 117.38 121.80 1jhb n GLN 3 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1jhb n GLN 3 Cb 0.00 -1.33 0.00 0.00 2.41 0.00 0.00 30.24 31.32 1jhb n GLN 3 CO 0.00 0.00 0.00 -1.91 0.07 0.00 0.00 177.06 175.22 1jhb n GLU 4 N 1.29 0.00 0.02 3.69 2.13 -1.26 -4.73 120.64 121.78 1jhb n GLU 4 Ca 0.00 0.00 -0.10 0.00 0.66 0.00 0.00 57.16 57.72 1jhb n GLU 4 Cb 0.17 0.00 -0.04 0.00 0.27 0.00 0.00 31.44 31.84 1jhb n GLU 4 CO 0.00 0.00 0.00 0.35 -0.41 0.00 0.00 177.13 177.07 1jhb h PHE 5 N 0.00 -0.33 -0.05 4.31 3.57 -1.93 0.24 116.94 122.76 1jhb h PHE 5 Ca 0.00 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.51 1jhb h PHE 5 Cb 0.00 0.16 -0.00 0.00 2.79 0.00 0.00 35.95 38.90 1jhb h PHE 5 CO 0.00 -0.19 0.01 0.28 -2.23 0.00 0.00 178.31 176.18 1jhb h VAL 6 N -0.18 1.18 0.26 1.41 2.07 -1.78 -2.92 116.25 116.28 1jhb h VAL 6 Ca 0.07 -0.55 -0.01 0.00 0.82 0.00 0.00 66.70 67.03 1jhb h VAL 6 Cb 0.28 1.46 0.00 0.00 -1.52 0.00 0.00 31.29 31.51 1jhb h VAL 6 CO -0.18 0.15 -0.12 0.78 0.02 0.00 0.00 177.57 178.22 1jhb h ASN 7 N -0.13 -0.29 0.24 0.57 2.35 -1.52 -1.45 115.58 115.35 1jhb h ASN 7 Ca 0.02 -0.12 0.00 0.00 -0.55 0.00 0.00 56.30 55.64 1jhb h ASN 7 Cb 0.23 0.08 0.00 0.00 0.05 0.00 0.00 38.32 38.68 1jhb h ASN 7 CO -0.00 -0.05 0.00 0.00 -1.65 0.00 0.00 177.43 175.73 1jhb h LYS 9 N 0.00 0.00 -6.25 0.00 6.56 -1.06 -3.46 116.57 112.36 1jhb h LYS 9 Ca 0.00 0.00 -0.47 0.00 -1.06 0.00 0.00 60.65 59.12 1jhb h LYS 9 Cb 0.12 0.00 -0.02 0.00 -0.57 0.00 0.00 32.23 31.76 1jhb h LYS 9 CO 0.00 0.60 -0.38 0.42 -2.06 0.00 0.00 179.45 178.03 1jhb s ILE 10 N -3.02 3.27 0.20 1.86 1.09 -0.67 -4.94 121.20 118.98 1jhb s ILE 10 Ca 0.03 -1.23 -0.17 0.00 -1.10 0.00 0.00 60.65 58.17 1jhb s ILE 10 Cb 0.09 -3.13 0.02 0.00 -1.06 0.00 0.00 42.46 38.38 1jhb s ILE 10 CO 0.75 -0.09 0.51 0.00 -0.10 0.00 0.00 174.94 176.01 1jhb s GLN 11 N -4.13 1.38 -1.41 2.79 -2.07 -1.26 -4.95 119.66 110.01 1jhb s GLN 11 Ca 0.46 -0.91 -0.10 0.00 -1.82 0.00 0.00 55.36 53.00 1jhb s GLN 11 Cb -0.06 0.51 -0.07 0.00 -1.09 0.00 0.00 33.01 32.30 1jhb s GLN 11 CO 0.29 -0.58 2.65 -0.35 -1.32 0.00 0.00 175.29 175.97 1jhb n PRO 12 N -0.34 3.15 0.00 9.60 -0.04 -1.26 -2.48 135.00 143.63 1jhb n PRO 12 Ca -0.09 -2.06 0.00 0.00 -0.04 0.00 0.00 63.50 61.31 1jhb n PRO 12 Cb 0.62 -2.78 0.00 0.00 -0.04 0.00 0.00 33.50 31.31 1jhb n PRO 12 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1jhb n GLY 13 N 3.72 0.00 3.50 0.55 0.00 -1.26 -4.94 105.19 106.75 1jhb n GLY 13 Ca 0.67 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.45 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 0.00 1.77 -0.48 1.61 2.20 -1.20 -4.93 119.74 118.70 1jhb s LYS 14 Ca 0.00 -1.73 -0.07 0.00 -0.36 0.00 0.00 55.97 53.82 1jhb s LYS 14 Cb 0.00 -1.82 0.12 0.00 -1.51 0.00 0.00 37.83 34.62 1jhb s LYS 14 CO 0.00 0.33 0.33 0.08 -0.36 0.00 0.00 175.35 175.73 1jhb s VAL 15 N -2.49 3.94 0.10 4.02 1.01 0.50 -0.93 120.40 126.55 1jhb s VAL 15 Ca 0.30 -2.00 0.03 0.00 0.00 0.00 0.00 61.98 60.31 1jhb s VAL 15 Cb -0.05 -3.62 -0.04 0.00 0.00 0.00 0.00 36.38 32.67 1jhb s VAL 15 CO 0.16 -0.77 0.15 -0.69 0.00 0.00 0.00 175.10 173.94 1jhb s VAL 16 N 1.12 4.82 -0.12 2.92 1.01 0.06 -0.69 120.40 129.51 1jhb s VAL 16 Ca 0.08 -0.74 -0.03 0.00 0.00 0.00 0.00 61.98 61.30 1jhb s VAL 16 Cb -0.24 -3.38 0.04 0.00 0.00 0.00 0.00 36.38 32.80 1jhb s VAL 16 CO -0.02 0.05 0.03 -0.69 0.00 0.00 0.00 175.10 174.47 1jhb s VAL 17 N -1.54 0.28 -0.15 2.92 1.01 0.02 -0.38 120.40 122.56 1jhb s VAL 17 Ca 0.32 -0.10 -0.29 0.00 0.00 0.00 0.00 61.98 61.91 1jhb s VAL 17 Cb -0.12 -0.65 -0.02 0.00 0.00 0.00 0.00 36.38 35.60 1jhb s VAL 17 CO 0.24 0.01 1.28 -0.36 0.00 0.00 0.00 175.10 176.28 1jhb s PHE 18 N 1.99 2.83 0.30 5.22 0.08 -0.72 -0.17 117.98 127.50 1jhb s PHE 18 Ca 0.03 0.98 0.04 0.00 0.12 0.00 0.00 56.93 58.10 1jhb s PHE 18 Cb -0.14 -3.52 -0.03 0.00 -0.57 0.00 0.00 43.02 38.75 1jhb s PHE 18 CO -0.06 -1.79 0.21 0.96 -0.10 0.00 0.00 175.22 174.43 1jhb s ILE 19 N 3.43 0.13 0.23 0.64 -5.25 0.08 -1.43 121.20 119.04 1jhb s ILE 19 Ca 0.56 -2.00 0.10 0.00 -0.99 0.00 0.00 60.65 58.32 1jhb s ILE 19 Cb -0.23 -2.49 -0.05 0.00 2.95 0.00 0.00 42.46 42.65 1jhb s ILE 19 CO 0.16 0.00 -0.18 -1.59 -1.79 0.00 0.00 174.94 171.54 1jhb s LYS 20 N -3.71 1.49 0.00 0.37 -2.85 -1.26 -0.41 119.74 113.37 1jhb s LYS 20 Ca 0.38 -1.63 0.01 0.00 -1.00 0.00 0.00 55.97 53.72 1jhb s LYS 20 Cb 0.04 -1.50 0.04 0.00 -2.06 0.00 0.00 37.83 34.35 1jhb s LYS 20 CO 0.21 0.28 0.82 -0.35 0.10 0.00 0.00 175.35 176.41 1jhb n PRO 21 N -0.32 0.80 0.00 1.78 -0.04 -1.26 -4.41 135.00 131.55 1jhb n PRO 21 Ca -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 1jhb n PRO 21 Cb 0.59 -1.01 0.00 0.00 -0.04 0.00 0.00 33.50 33.04 1jhb n PRO 21 CO 0.00 0.00 0.00 -2.37 -0.04 0.00 0.00 175.50 173.09 1jhb n THR 22 N -0.51 0.00 -1.21 0.52 5.66 -1.26 -5.07 114.28 112.41 1jhb n THR 22 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1jhb n THR 22 Cb 0.00 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 68.78 1jhb n THR 22 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb h PRO 24 N 3.03 0.00 0.18 0.00 0.13 -1.99 0.99 132.00 134.33 1jhb h PRO 24 Ca 0.00 0.00 -0.27 0.00 -0.87 0.00 0.00 66.00 64.86 1jhb h PRO 24 Cb 0.00 0.00 0.02 0.00 0.13 0.00 0.00 31.00 31.15 1jhb h PRO 24 CO 0.00 0.00 -1.23 1.88 -0.23 0.00 0.00 178.00 178.42 1jhb h TYR 25 N 0.00 0.67 -0.62 1.56 0.05 -1.90 -2.69 116.97 114.05 1jhb h TYR 25 Ca -0.00 -0.49 -0.01 0.00 0.05 0.00 0.00 58.73 58.27 1jhb h TYR 25 Cb 0.09 -0.03 -0.03 0.00 1.01 0.00 0.00 36.73 37.77 1jhb h TYR 25 CO 0.00 1.47 0.33 0.00 -1.05 0.00 0.00 178.16 178.91 1jhb h ARG 27 N 0.84 -0.32 0.25 0.00 2.43 -0.95 -1.07 114.38 115.56 1jhb h ARG 27 Ca 0.22 0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.41 1jhb h ARG 27 Cb 0.06 0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 29.65 1jhb h ARG 27 CO -0.03 -0.22 -0.32 -0.09 -1.51 0.00 0.00 179.97 177.80 1jhb h ARG 28 N -0.34 -0.60 -0.89 0.20 9.65 -1.12 -2.12 114.38 119.16 1jhb h ARG 28 Ca 0.07 0.04 0.10 0.00 -1.10 0.00 0.00 59.98 59.09 1jhb h ARG 28 Cb 0.43 0.14 -0.06 0.00 -1.39 0.00 0.00 29.97 29.08 1jhb h ARG 28 CO -0.23 -0.40 0.58 0.00 2.80 0.00 0.00 179.97 182.72 1jhb h ALA 29 N -0.05 1.64 -0.12 2.80 0.00 -1.02 0.18 119.26 122.68 1jhb h ALA 29 Ca -0.00 -0.00 0.04 0.00 0.00 0.00 0.00 54.91 54.95 1jhb h ALA 29 Cb 0.60 -0.20 -0.05 0.00 0.00 0.00 0.00 17.79 18.14 1jhb h ALA 29 CO -0.11 0.18 -0.16 1.96 0.00 0.00 0.00 179.25 181.13 1jhb h GLN 30 N 0.88 -0.19 -0.05 0.00 4.20 -0.81 -0.17 115.11 118.97 1jhb h GLN 30 Ca 0.41 0.01 -0.05 0.00 0.06 0.00 0.00 58.65 59.09 1jhb h GLN 30 Cb 0.41 0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.24 1jhb h GLN 30 CO -0.18 -0.13 -0.17 1.49 -0.67 0.00 0.00 178.83 179.17 1jhb h GLU 31 N -0.20 0.20 -0.17 1.46 4.81 -0.51 0.20 114.58 120.37 1jhb h GLU 31 Ca 0.09 -0.15 0.05 0.00 -0.13 0.00 0.00 59.36 59.22 1jhb h GLU 31 Cb 0.33 0.03 -0.07 0.00 0.63 0.00 0.00 28.75 29.67 1jhb h GLU 31 CO -0.24 0.78 -0.38 0.82 -0.73 0.00 0.00 179.01 179.27 1jhb h ILE 32 N -0.35 0.20 -0.13 2.32 2.04 -0.76 -2.40 117.51 118.43 1jhb h ILE 32 Ca -0.01 0.00 -0.14 0.00 1.00 0.00 0.00 64.86 65.71 1jhb h ILE 32 Cb 0.81 0.20 0.01 0.00 -0.74 0.00 0.00 36.82 37.09 1jhb h ILE 32 CO 0.04 0.00 -0.48 -0.07 0.00 0.00 0.00 178.15 177.63 1jhb h LEU 33 N -0.43 0.65 0.00 1.44 3.38 -0.96 -3.17 115.31 116.22 1jhb h LEU 33 Ca 0.09 -0.61 0.00 0.00 0.09 0.00 0.00 57.88 57.45 1jhb h LEU 33 Cb 0.59 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.15 1jhb h LEU 33 CO -0.40 1.16 0.00 -1.20 0.09 0.00 0.00 178.44 178.08 1jhb n SER 34 N -4.22 0.00 0.17 -0.43 7.64 0.70 -1.99 113.62 115.47 1jhb n SER 34 Ca -0.07 -0.07 0.03 0.00 1.01 0.00 0.00 58.87 59.77 1jhb n SER 34 Cb 0.59 -0.22 0.24 0.00 -1.01 0.00 0.00 64.21 63.81 1jhb n SER 34 CO 0.00 0.00 0.00 1.56 -3.01 0.00 0.00 175.04 173.59 1jhb h GLN 35 N 0.00 0.00 -6.97 1.43 4.20 -1.40 -3.47 115.11 108.91 1jhb h GLN 35 Ca 0.00 0.00 -0.46 0.00 0.06 0.00 0.00 58.65 58.25 1jhb h GLN 35 Cb 0.12 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.88 1jhb h GLN 35 CO 0.00 0.47 0.27 -0.51 -0.67 0.00 0.00 178.83 178.38 1jhb s LEU 36 N -7.04 3.95 -1.17 1.46 2.01 -0.84 -4.95 118.68 112.10 1jhb s LEU 36 Ca 0.00 1.55 -0.19 0.00 0.01 0.00 0.00 54.13 55.51 1jhb s LEU 36 Cb 0.11 -4.39 -0.04 0.00 0.01 0.00 0.00 46.19 41.88 1jhb s LEU 36 CO 0.71 -0.34 2.01 -0.81 1.01 0.00 0.00 176.35 178.94 1jhb n PRO 37 N -0.66 2.29 -3.39 1.29 -0.04 -1.26 -4.93 135.00 128.30 1jhb n PRO 37 Ca 0.06 -2.44 -0.34 0.00 -0.04 0.00 0.00 63.50 60.74 1jhb n PRO 37 Cb 0.54 -3.26 -0.06 0.00 -0.04 0.00 0.00 33.50 30.69 1jhb n PRO 37 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1jhb s ILE 38 N 5.01 4.90 -0.08 0.52 1.01 -1.26 -3.73 121.20 127.56 1jhb s ILE 38 Ca 0.54 0.64 -0.37 0.00 0.00 0.00 0.00 60.65 61.46 1jhb s ILE 38 Cb 0.11 -3.67 -0.15 0.00 0.01 0.00 0.00 42.46 38.76 1jhb s ILE 38 CO 0.04 0.08 1.63 0.29 0.00 0.00 0.00 174.94 176.98 1jhb n LYS 39 N 0.31 1.46 -2.03 2.79 4.76 0.54 -4.87 118.16 121.12 1jhb n LYS 39 Ca -0.02 0.53 -0.40 0.00 -2.87 0.00 0.00 58.31 55.54 1jhb n LYS 39 Cb 0.52 -2.24 -0.01 0.00 -1.84 0.00 0.00 35.03 31.46 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 2.43 4.17 0.00 1.97 -0.44 -1.26 -1.80 119.66 124.74 1jhb s GLN 40 Ca 0.91 2.27 0.00 0.00 -2.50 0.00 0.00 55.36 56.04 1jhb s GLN 40 Cb -0.92 -2.95 0.00 0.00 -1.64 0.00 0.00 33.01 27.50 1jhb s GLN 40 CO 0.54 -0.36 0.00 0.41 0.50 0.00 0.00 175.29 176.38 1jhb n GLY 41 N 0.69 1.14 0.09 2.59 0.00 -1.26 -4.91 105.19 103.52 1jhb n GLY 41 Ca 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.97 1jhb n GLY 41 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1jhb n LEU 42 N 0.00 0.69 -4.56 0.99 4.77 -0.74 -4.88 117.00 113.26 1jhb n LEU 42 Ca 0.00 0.32 -0.43 0.00 -0.03 0.00 0.00 56.01 55.87 1jhb n LEU 42 Cb 0.00 0.21 -0.04 0.00 -2.33 0.00 0.00 43.42 41.26 1jhb n LEU 42 CO 0.00 0.35 0.78 -0.22 -1.33 0.00 0.00 177.39 176.97 1jhb s LEU 43 N -5.88 3.97 -0.23 2.23 1.98 -1.25 -0.37 118.68 119.13 1jhb s LEU 43 Ca -0.05 0.11 0.02 0.00 -2.89 0.00 0.00 54.13 51.32 1jhb s LEU 43 Cb 0.08 -3.20 0.05 0.00 0.66 0.00 0.00 46.19 43.78 1jhb s LEU 43 CO 0.83 -1.09 -0.12 -0.70 -1.89 0.00 0.00 176.35 173.38 1jhb s GLU 44 N 3.86 2.26 -0.82 1.98 2.12 0.13 -5.00 118.70 123.23 1jhb s GLU 44 Ca 0.38 -1.13 -0.16 0.00 0.36 0.00 0.00 54.97 54.42 1jhb s GLU 44 Cb -0.10 -2.71 0.17 0.00 0.26 0.00 0.00 34.13 31.75 1jhb s GLU 44 CO 0.26 -0.48 0.86 -0.06 -0.54 0.00 0.00 175.26 175.30 1jhb s PHE 45 N 1.22 3.44 -0.58 5.30 0.08 -1.26 -0.80 117.98 125.39 1jhb s PHE 45 Ca -0.05 -1.64 -0.25 0.00 0.12 0.00 0.00 56.93 55.11 1jhb s PHE 45 Cb -0.18 -3.99 0.04 0.00 -0.57 0.00 0.00 43.02 38.32 1jhb s PHE 45 CO -0.07 -1.19 1.02 0.08 -0.10 0.00 0.00 175.22 174.96 1jhb s VAL 46 N 1.34 4.25 -0.48 -0.44 1.01 0.76 -4.88 120.40 121.96 1jhb s VAL 46 Ca 0.21 0.37 -0.27 0.00 0.00 0.00 0.00 61.98 62.28 1jhb s VAL 46 Cb -0.11 -4.62 -0.02 0.00 0.00 0.00 0.00 36.38 31.63 1jhb s VAL 46 CO -0.07 -1.25 1.79 -0.62 0.00 0.00 0.00 175.10 174.95 1jhb s ASP 47 N 3.01 5.62 0.00 3.32 -1.08 -1.26 -0.74 116.67 125.54 1jhb s ASP 47 Ca 0.33 0.75 0.14 0.00 -0.52 0.00 0.00 52.55 53.24 1jhb s ASP 47 Cb -0.11 -2.53 0.60 0.00 -1.46 0.00 0.00 42.92 39.42 1jhb s ASP 47 CO 0.19 -2.02 1.42 2.30 0.52 0.00 0.00 175.17 177.58 1jhb n ILE 48 N 7.27 0.97 -0.99 4.11 -5.35 0.45 -3.24 119.36 122.58 1jhb n ILE 48 Ca 0.21 0.24 0.03 0.00 -0.27 0.00 0.00 62.75 62.96 1jhb n ILE 48 Cb 0.50 -1.01 0.05 0.00 -1.74 0.00 0.00 39.64 37.43 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 -1.45 0.88 0.28 7.28 5.66 -1.26 -1.69 114.28 123.97 1jhb n THR 49 Ca 0.04 -1.00 0.18 0.00 -3.05 0.00 0.00 64.05 60.22 1jhb n THR 49 Cb 0.15 0.35 0.94 0.00 -1.55 0.00 0.00 70.33 70.22 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 1.06 0.00 1.79 0.00 -1.93 -3.37 119.26 116.81 1jhb h ALA 50 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1jhb h ALA 50 Cb 0.96 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.75 1jhb h ALA 50 CO 0.00 -0.06 0.00 -2.37 0.00 0.00 0.00 179.25 176.82 1jhb n THR 51 N -2.77 0.00 -2.56 0.00 5.66 -1.26 -5.17 114.28 108.18 1jhb n THR 51 Ca -0.02 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.98 1jhb n THR 51 Cb 0.13 -0.08 0.00 0.00 -1.55 0.00 0.00 70.33 68.82 1jhb n THR 51 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 175.07 168.82 1jhb n ASN 52 N -1.87 0.00 0.00 1.09 2.85 -1.26 -5.02 115.26 111.05 1jhb n ASN 52 Ca 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 54.58 54.44 1jhb n ASN 52 Cb 0.00 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.02 1jhb n ASN 52 CO 0.00 0.00 0.00 1.41 -2.11 0.00 0.00 177.26 176.56 1jhb n HIS 53 N 0.00 0.00 -0.09 1.20 8.25 -1.26 -4.42 115.22 118.90 1jhb n HIS 53 Ca 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.37 1jhb n HIS 53 Cb 0.00 -1.11 -0.07 0.00 1.12 0.00 0.00 29.99 29.93 1jhb n HIS 53 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1jhb h THR 54 N 0.00 0.00 -0.66 1.59 1.03 -1.72 0.83 112.91 113.98 1jhb h THR 54 Ca 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 66.41 66.53 1jhb h THR 54 Cb 0.17 0.00 -0.12 0.00 -1.07 0.00 0.00 68.15 67.12 1jhb h THR 54 CO 0.00 0.00 -0.14 0.78 -0.01 0.00 0.00 175.52 176.15 1jhb h ASN 55 N -0.27 -0.57 -0.51 0.00 2.35 -1.90 0.34 115.58 115.02 1jhb h ASN 55 Ca 0.05 0.19 -0.00 0.00 -0.55 0.00 0.00 56.30 55.99 1jhb h ASN 55 Cb 0.39 0.39 -0.02 0.00 0.05 0.00 0.00 38.32 39.13 1jhb h ASN 55 CO -0.39 -0.21 0.31 -0.33 -1.65 0.00 0.00 177.43 175.16 1jhb h GLU 56 N 0.01 0.70 -0.37 0.81 3.07 -1.83 -0.93 114.58 116.05 1jhb h GLU 56 Ca 0.32 -0.06 -0.10 0.00 -0.50 0.00 0.00 59.36 59.02 1jhb h GLU 56 Cb 0.50 -0.15 -0.01 0.00 -0.84 0.00 0.00 28.75 28.26 1jhb h GLU 56 CO -0.66 0.51 -0.17 0.82 -1.40 0.00 0.00 179.01 178.10 1jhb h ILE 57 N 0.69 1.28 -0.07 3.13 2.04 0.16 -1.95 117.51 122.78 1jhb h ILE 57 Ca 0.18 -1.29 -0.01 0.00 1.00 0.00 0.00 64.86 64.74 1jhb h ILE 57 Cb -0.01 1.34 -0.00 0.00 -0.74 0.00 0.00 36.82 37.41 1jhb h ILE 57 CO -0.03 0.43 0.01 1.56 0.00 0.00 0.00 178.15 180.11 1jhb h GLN 58 N 0.55 0.12 0.24 2.37 1.08 -0.17 0.12 115.11 119.43 1jhb h GLN 58 Ca 0.08 -0.03 0.01 0.00 -1.45 0.00 0.00 58.65 57.25 1jhb h GLN 58 Cb 0.72 -0.01 -0.04 0.00 -0.05 0.00 0.00 27.48 28.09 1jhb h GLN 58 CO 0.05 0.36 -0.48 0.22 -0.95 0.00 0.00 178.83 178.04 1jhb h ASP 59 N -0.14 -1.40 -0.89 1.46 1.82 -1.16 -1.85 116.42 114.26 1jhb h ASP 59 Ca 0.02 0.14 0.03 0.00 -0.39 0.00 0.00 57.03 56.83 1jhb h ASP 59 Cb 0.31 0.50 -0.05 0.00 0.68 0.00 0.00 39.33 40.77 1jhb h ASP 59 CO 0.00 -0.57 0.59 0.22 -1.61 0.00 0.00 179.24 177.87 1jhb h TYR 60 N -0.80 1.09 -0.18 0.28 3.20 -1.18 -0.52 116.97 118.86 1jhb h TYR 60 Ca -0.01 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.86 1jhb h TYR 60 Cb 0.77 -0.36 -0.01 0.00 1.54 0.00 0.00 36.73 38.66 1jhb h TYR 60 CO -0.36 0.64 -0.01 -0.07 -1.64 0.00 0.00 178.16 176.72 1jhb h LEU 61 N 1.13 0.24 -1.02 2.82 3.38 -0.40 0.18 115.31 121.63 1jhb h LEU 61 Ca 0.35 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.27 1jhb h LEU 61 Cb -0.01 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 40.65 1jhb h LEU 61 CO -0.10 0.29 0.41 -0.61 0.09 0.00 0.00 178.44 178.52 1jhb h GLN 62 N 0.26 1.10 0.03 1.13 4.15 -0.25 -0.51 115.11 121.01 1jhb h GLN 62 Ca 0.06 -0.13 -0.00 0.00 0.77 0.00 0.00 58.65 59.35 1jhb h GLN 62 Cb 0.19 -0.21 0.00 0.00 0.21 0.00 0.00 27.48 27.67 1jhb h GLN 62 CO 0.00 0.82 -0.02 0.37 -1.93 0.00 0.00 178.83 178.08 1jhb h GLN 63 N 1.10 -0.04 0.00 1.69 5.75 -1.07 -1.86 115.11 120.67 1jhb h GLN 63 Ca 0.27 0.00 -0.03 0.00 -0.15 0.00 0.00 58.65 58.75 1jhb h GLN 63 Cb 0.06 0.01 -0.00 0.00 1.07 0.00 0.00 27.48 28.61 1jhb h GLN 63 CO -0.04 0.64 -0.13 1.25 -2.65 0.00 0.00 178.83 177.89 1jhb h LEU 64 N -0.83 0.00 0.00 -2.39 5.85 -0.65 -3.37 115.31 113.91 1jhb h LEU 64 Ca -0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1jhb h LEU 64 Cb 0.70 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.73 1jhb h LEU 64 CO 0.01 0.13 0.00 0.35 -0.34 0.00 0.00 178.44 178.59 1jhb n THR 65 N -3.33 0.00 0.00 1.05 -2.24 -0.21 -4.99 114.28 104.57 1jhb n THR 65 Ca -0.00 0.08 0.00 0.00 -2.27 0.00 0.00 64.05 61.86 1jhb n THR 65 Cb 0.35 -1.01 0.00 0.00 -2.10 0.00 0.00 70.33 67.56 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 3.21 0.17 3.03 3.38 0.00 -0.70 -5.03 105.19 109.26 1jhb n GLY 66 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 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 0.00 0.62 -0.24 4.61 0.00 -1.24 -4.80 121.76 120.71 1jhb s ALA 67 Ca 0.00 -0.55 0.22 0.00 0.00 0.00 0.00 51.96 51.64 1jhb s ALA 67 Cb 0.00 -0.06 0.46 0.00 0.00 0.00 0.00 23.12 23.52 1jhb s ALA 67 CO 0.00 0.08 1.64 0.07 0.00 0.00 0.00 175.76 177.55 1jhb h ARG 68 N 5.22 0.00 -6.72 0.00 -0.00 -1.80 -3.28 114.38 107.81 1jhb h ARG 68 Ca -0.33 0.00 -0.53 0.00 -0.00 0.00 0.00 59.98 59.13 1jhb h ARG 68 Cb 1.19 0.00 0.06 0.00 -0.00 0.00 0.00 29.97 31.23 1jhb h ARG 68 CO 0.45 0.15 0.85 0.95 -0.00 0.00 0.00 179.97 182.38 1jhb s THR 69 N -3.25 2.40 0.45 0.08 -4.23 -1.26 -4.79 115.64 105.03 1jhb s THR 69 Ca 0.05 0.32 -0.11 0.00 -1.18 0.00 0.00 61.69 60.76 1jhb s THR 69 Cb 0.07 -3.20 -0.06 0.00 1.34 0.00 0.00 72.50 70.64 1jhb s THR 69 CO 0.67 0.04 0.83 0.68 -0.54 0.00 0.00 174.62 176.30 1jhb s VAL 70 N 0.39 4.75 0.97 2.29 -7.23 -1.26 -4.40 120.40 115.90 1jhb s VAL 70 Ca 0.65 0.70 -0.12 0.00 -1.81 0.00 0.00 61.98 61.40 1jhb s VAL 70 Cb -0.45 -3.75 0.17 0.00 0.56 0.00 0.00 36.38 32.91 1jhb s VAL 70 CO 0.41 -0.63 1.09 -2.16 -0.31 0.00 0.00 175.10 173.50 1jhb s PRO 71 N -4.06 0.66 -0.34 4.82 0.04 -1.26 -4.72 135.00 130.13 1jhb s PRO 71 Ca 0.52 0.83 -0.00 0.00 0.04 0.00 0.00 61.00 62.39 1jhb s PRO 71 Cb -0.10 -1.74 0.11 0.00 0.04 0.00 0.00 34.50 32.81 1jhb s PRO 71 CO 0.34 -2.65 0.15 1.03 0.04 0.00 0.00 177.00 175.91 1jhb s ARG 72 N -4.83 0.74 -0.02 4.56 1.81 -0.51 -4.22 118.95 116.48 1jhb s ARG 72 Ca 0.65 -1.25 -0.30 0.00 -1.72 0.00 0.00 55.73 53.11 1jhb s ARG 72 Cb -0.20 -1.84 -0.04 0.00 -0.45 0.00 0.00 34.95 32.42 1jhb s ARG 72 CO 0.59 -1.07 1.23 0.08 -0.68 0.00 0.00 175.30 175.45 1jhb s VAL 73 N 1.31 4.12 -0.38 3.52 1.01 -1.07 -1.76 120.40 127.15 1jhb s VAL 73 Ca 0.13 1.48 -0.02 0.00 0.00 0.00 0.00 61.98 63.56 1jhb s VAL 73 Cb -0.20 -3.95 0.10 0.00 0.00 0.00 0.00 36.38 32.33 1jhb s VAL 73 CO -0.17 0.02 0.15 -0.36 0.00 0.00 0.00 175.10 174.75 1jhb s PHE 74 N 1.98 3.55 -0.35 5.22 0.40 0.49 -1.34 117.98 127.92 1jhb s PHE 74 Ca 0.58 -2.37 -0.26 0.00 -0.60 0.00 0.00 56.93 54.28 1jhb s PHE 74 Cb -0.27 -3.00 0.01 0.00 0.51 0.00 0.00 43.02 40.28 1jhb s PHE 74 CO 0.24 -0.94 0.92 0.42 0.70 0.00 0.00 175.22 176.56 1jhb s ILE 75 N 1.14 4.62 -0.71 0.64 1.09 -0.66 -0.76 121.20 126.57 1jhb s ILE 75 Ca 0.06 1.27 -0.07 0.00 -1.10 0.00 0.00 60.65 60.81 1jhb s ILE 75 Cb -0.22 -4.30 0.01 0.00 -1.06 0.00 0.00 42.46 36.89 1jhb s ILE 75 CO -0.04 -0.46 0.64 0.61 -0.10 0.00 0.00 174.94 175.59 1jhb n GLY 76 N 4.26 -1.10 1.73 6.18 0.00 -0.11 -2.37 105.19 113.78 1jhb n GLY 76 Ca 0.07 0.70 -0.07 0.00 0.00 0.00 0.00 46.02 46.73 1jhb n GLY 76 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1jhb n LYS 77 N -1.76 -1.45 -4.24 1.61 4.81 -1.04 -4.69 118.16 111.41 1jhb n LYS 77 Ca -0.13 0.40 -0.20 0.00 -0.87 0.00 0.00 58.31 57.50 1jhb n LYS 77 Cb 0.60 -4.62 -0.16 0.00 0.02 0.00 0.00 35.03 30.87 1jhb n LYS 77 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1jhb s ASP 78 N -1.68 1.04 -0.22 3.14 2.15 -1.00 -5.03 116.67 115.07 1jhb s ASP 78 Ca 0.00 -0.15 -0.29 0.00 0.43 0.00 0.00 52.55 52.54 1jhb s ASP 78 Cb 0.00 -0.48 -0.02 0.00 -0.30 0.00 0.00 42.92 42.12 1jhb s ASP 78 CO 0.00 -0.03 1.50 0.00 -0.17 0.00 0.00 175.17 176.47 1jhb n ILE 80 N 6.16 0.00 0.00 0.00 -6.64 -0.45 -4.97 119.36 113.46 1jhb n ILE 80 Ca 0.17 -0.04 0.00 0.00 -1.77 0.00 0.00 62.75 61.12 1jhb n ILE 80 Cb 0.45 -0.15 0.00 0.00 -1.44 0.00 0.00 39.64 38.50 1jhb n ILE 80 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 1jhb n GLY 81 N 1.36 0.86 0.00 3.28 0.00 -1.26 -4.60 105.19 104.84 1jhb n GLY 81 Ca 0.12 -2.08 0.00 0.00 0.00 0.00 0.00 46.02 44.06 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 -0.96 0.87 1.63 -0.02 0.00 -1.26 -2.58 105.19 102.86 1jhb n GLY 82 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.41 0.55 0.00 0.02 -1.97 0.76 113.55 113.31 1jhb h SER 84 Ca 0.00 -0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 60.89 1jhb h SER 84 Cb 0.16 -0.10 0.01 0.00 0.14 0.00 0.00 62.40 62.61 1jhb h SER 84 CO 0.00 0.36 -0.26 0.44 -1.14 0.00 0.00 176.83 176.22 1jhb h ASP 85 N 0.46 -0.63 -1.02 3.07 3.32 -1.94 -3.32 116.42 116.37 1jhb h ASP 85 Ca 0.12 0.02 0.25 0.00 0.02 0.00 0.00 57.03 57.44 1jhb h ASP 85 Cb 0.06 0.16 -0.10 0.00 0.22 0.00 0.00 39.33 39.67 1jhb h ASP 85 CO -0.02 -0.38 0.65 0.25 -1.72 0.00 0.00 179.24 178.02 1jhb h LEU 86 N -0.88 0.52 -1.40 1.55 6.46 -1.65 0.30 115.31 120.20 1jhb h LEU 86 Ca -0.08 0.09 0.02 0.00 -0.12 0.00 0.00 57.88 57.80 1jhb h LEU 86 Cb 0.57 0.01 -0.03 0.00 -0.73 0.00 0.00 40.66 40.47 1jhb h LEU 86 CO 0.12 0.11 0.42 0.58 -0.62 0.00 0.00 178.44 179.06 1jhb h VAL 87 N 0.46 1.12 -0.04 1.05 2.07 -0.96 0.18 116.25 120.14 1jhb h VAL 87 Ca 0.59 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.83 1jhb h VAL 87 Cb 1.38 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 31.40 1jhb h VAL 87 CO -0.33 0.15 -0.00 0.28 0.02 0.00 0.00 177.57 177.69 1jhb h SER 88 N 0.80 0.06 -0.79 0.57 0.02 -1.06 0.75 113.55 113.90 1jhb h SER 88 Ca 0.25 -0.32 0.04 0.00 -0.84 0.00 0.00 61.79 60.92 1jhb h SER 88 Cb 0.00 -0.02 -0.05 0.00 0.14 0.00 0.00 62.40 62.48 1jhb h SER 88 CO -0.06 0.37 0.52 -0.07 -1.14 0.00 0.00 176.83 176.45 1jhb h LEU 89 N -0.24 0.82 0.57 5.07 4.07 -1.39 0.96 115.31 125.17 1jhb h LEU 89 Ca 0.01 -0.01 -0.03 0.00 0.08 0.00 0.00 57.88 57.94 1jhb h LEU 89 Cb 0.34 -0.19 0.01 0.00 1.08 0.00 0.00 40.66 41.90 1jhb h LEU 89 CO 0.00 0.56 -0.27 -0.61 -1.08 0.00 0.00 178.44 177.04 1jhb h GLN 90 N 0.95 -0.73 -0.27 1.13 4.15 -0.74 0.10 115.11 119.71 1jhb h GLN 90 Ca 0.32 0.05 0.06 0.00 0.77 0.00 0.00 58.65 59.85 1jhb h GLN 90 Cb 0.08 0.17 -0.07 0.00 0.21 0.00 0.00 27.48 27.87 1jhb h GLN 90 CO -0.10 -0.49 -0.16 0.37 -1.93 0.00 0.00 178.83 176.52 1jhb h GLN 91 N -0.84 -0.14 -0.04 1.69 -0.00 0.06 -1.76 115.11 114.08 1jhb h GLN 91 Ca -0.08 0.01 -0.22 0.00 -0.00 0.00 0.00 58.65 58.36 1jhb h GLN 91 Cb 0.58 0.03 0.00 0.00 0.00 0.00 0.00 27.48 28.10 1jhb h GLN 91 CO 0.13 -0.09 -0.89 1.03 0.00 0.00 0.00 178.83 179.01 1jhb h SER 92 N -0.14 0.63 0.00 -0.69 0.87 -1.00 -3.48 113.55 109.73 1jhb h SER 92 Ca 0.14 -0.47 0.00 0.00 -1.23 0.00 0.00 61.79 60.23 1jhb h SER 92 Cb 0.36 -0.19 0.00 0.00 -0.44 0.00 0.00 62.40 62.13 1jhb h SER 92 CO -0.35 1.26 0.00 0.61 -0.53 0.00 0.00 176.83 177.81 1jhb n GLY 93 N 0.84 1.02 0.26 5.77 0.00 -0.35 -4.99 105.19 107.74 1jhb n GLY 93 Ca -0.07 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.06 1jhb n GLY 93 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1jhb h GLU 94 N 2.93 0.00 -0.51 1.61 4.81 -1.13 -0.56 114.58 121.73 1jhb h GLU 94 Ca 0.00 0.00 -0.12 0.00 -0.13 0.00 0.00 59.36 59.11 1jhb h GLU 94 Cb 0.00 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 1jhb h GLU 94 CO 0.00 0.11 -0.15 1.25 -0.73 0.00 0.00 179.01 179.48 1jhb h LEU 95 N 0.00 1.01 -0.55 1.64 6.46 -1.37 -1.30 115.31 121.21 1jhb h LEU 95 Ca -0.00 -0.35 -0.12 0.00 -0.12 0.00 0.00 57.88 57.28 1jhb h LEU 95 Cb 0.24 -0.28 -0.02 0.00 -0.73 0.00 0.00 40.66 39.87 1jhb h LEU 95 CO 0.01 1.15 -0.15 -0.07 -0.62 0.00 0.00 178.44 178.76 1jhb h LEU 96 N 0.88 1.02 0.71 2.25 3.38 -1.31 0.30 115.31 122.54 1jhb h LEU 96 Ca 0.13 -0.36 -0.03 0.00 0.09 0.00 0.00 57.88 57.71 1jhb h LEU 96 Cb 0.72 -0.28 0.01 0.00 0.09 0.00 0.00 40.66 41.20 1jhb h LEU 96 CO 0.06 1.15 -0.36 0.74 0.09 0.00 0.00 178.44 180.12 1jhb h THR 97 N 0.88 0.27 -0.33 0.22 2.02 -1.33 -1.72 112.91 112.92 1jhb h THR 97 Ca 0.13 0.00 -0.05 0.00 0.77 0.00 0.00 66.41 67.25 1jhb h THR 97 Cb 0.72 0.27 -0.02 0.00 -1.74 0.00 0.00 68.15 67.39 1jhb h THR 97 CO 0.06 0.00 -0.03 -0.09 0.37 0.00 0.00 175.52 175.83 1jhb h ARG 98 N -0.98 0.52 0.18 6.66 1.12 -0.95 -0.29 114.38 120.65 1jhb h ARG 98 Ca -0.10 -0.12 0.01 0.00 -1.11 0.00 0.00 59.98 58.66 1jhb h ARG 98 Cb 0.76 -0.07 -0.02 0.00 -0.01 0.00 0.00 29.97 30.62 1jhb h ARG 98 CO 0.15 0.57 -0.21 -0.07 -3.11 0.00 0.00 179.97 177.30 1jhb h LEU 99 N 0.50 -0.58 -1.95 3.80 3.38 -0.44 -2.65 115.31 117.38 1jhb h LEU 99 Ca 0.10 0.06 -0.02 0.00 0.09 0.00 0.00 57.88 58.11 1jhb h LEU 99 Cb 0.36 0.21 -0.00 0.00 0.09 0.00 0.00 40.66 41.32 1jhb h LEU 99 CO 0.01 -0.31 -0.11 0.50 0.09 0.00 0.00 178.44 178.63 1jhb h LYS 100 N -0.44 0.00 -0.37 1.13 3.64 -0.22 -0.42 116.57 119.90 1jhb h LYS 100 Ca 0.01 0.00 0.10 0.00 -1.27 0.00 0.00 60.65 59.49 1jhb h LYS 100 Cb 0.42 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.23 1jhb h LYS 100 CO -0.07 0.11 0.26 0.37 -2.27 0.00 0.00 179.45 177.85 1jhb h GLN 101 N 0.00 0.03 -0.49 1.90 5.75 -0.73 -0.76 115.11 120.82 1jhb h GLN 101 Ca -0.00 -0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 1jhb h GLN 101 Cb 0.30 -0.01 0.00 0.00 1.07 0.00 0.00 27.48 28.84 1jhb h GLN 101 CO 0.01 0.02 0.00 0.44 -2.65 0.00 0.00 178.83 176.66 1jhb n ILE 102 N -4.44 0.65 -2.17 2.39 -5.35 -0.19 -4.93 119.36 105.32 1jhb n ILE 102 Ca 0.06 -0.69 -0.06 0.00 -0.27 0.00 0.00 62.75 61.79 1jhb n ILE 102 Cb 0.42 0.44 -0.00 0.00 -1.74 0.00 0.00 39.64 38.76 1jhb n ILE 102 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1jhb n GLY 103 N 1.36 0.17 0.00 3.28 0.00 -0.29 -4.73 105.19 104.99 1jhb n GLY 103 Ca 0.18 -0.63 0.00 0.00 0.00 0.00 0.00 46.02 45.57 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 -1.46 -0.10 -2.12 4.61 0.00 -1.10 -4.73 120.51 115.61 1jhb n ALA 104 Ca -0.06 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 52.97 1jhb n ALA 104 Cb 0.55 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.96 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 -3.86 4.43 0.00 0.00 1.43 -1.26 -0.34 118.68 119.08 1jhb s LEU 105 Ca 0.00 2.20 0.00 0.00 -1.03 0.00 0.00 54.13 55.30 1jhb s LEU 105 Cb 0.00 -3.60 0.00 0.00 0.03 0.00 0.00 46.19 42.62 1jhb s LEU 105 CO 0.00 -0.39 0.06 1.67 0.23 0.00 0.00 176.35 177.92