#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 0.00 0.11 0.00 0.00 -1.26 -4.35 117.38 111.89 1jhb n GLN 3 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 57.00 56.97 1jhb n GLN 3 Cb 0.00 -0.02 0.15 0.00 0.00 0.00 0.00 30.24 30.37 1jhb n GLN 3 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.06 177.99 1jhb h GLU 4 N 0.00 0.11 -0.12 2.61 5.08 -1.97 0.89 114.58 121.17 1jhb h GLU 4 Ca 0.00 -0.07 0.03 0.00 -1.00 0.00 0.00 59.36 58.32 1jhb h GLU 4 Cb 0.00 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.26 1jhb h GLU 4 CO 0.00 0.68 0.11 0.35 -1.00 0.00 0.00 179.01 179.15 1jhb h PHE 5 N 0.08 0.00 0.00 4.33 3.57 -1.96 -2.56 116.94 120.40 1jhb h PHE 5 Ca -0.01 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1jhb h PHE 5 Cb 1.09 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.83 1jhb h PHE 5 CO 0.01 0.00 -0.00 0.28 -2.23 0.00 0.00 178.31 176.37 1jhb n VAL 6 N -4.04 0.01 -0.14 1.41 0.31 -0.92 -4.61 118.33 110.35 1jhb n VAL 6 Ca -0.00 0.26 -0.10 0.00 -0.01 0.00 0.00 64.34 64.48 1jhb n VAL 6 Cb 0.23 -1.26 -0.01 0.00 -0.91 0.00 0.00 33.84 31.88 1jhb n VAL 6 CO 0.00 0.00 0.00 0.78 -1.32 0.00 0.00 176.83 176.29 1jhb h ASN 7 N -0.00 0.69 1.17 4.52 2.35 -0.95 -1.44 115.58 121.91 1jhb h ASN 7 Ca 0.00 -0.29 0.00 0.00 -0.55 0.00 0.00 56.30 55.46 1jhb h ASN 7 Cb 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 38.32 38.19 1jhb h ASN 7 CO 0.00 0.81 0.00 0.00 -1.65 0.00 0.00 177.43 176.59 1jhb h LYS 9 N 0.00 0.28 -6.57 0.00 6.56 -0.86 -3.46 116.57 112.52 1jhb h LYS 9 Ca 0.00 -0.18 -0.52 0.00 -1.06 0.00 0.00 60.65 58.90 1jhb h LYS 9 Cb 0.58 0.02 -0.03 0.00 -0.57 0.00 0.00 32.23 32.23 1jhb h LYS 9 CO 0.00 0.76 0.12 0.42 -2.06 0.00 0.00 179.45 178.69 1jhb s ILE 10 N -4.02 4.55 0.18 1.86 1.01 -0.91 -5.03 121.20 118.84 1jhb s ILE 10 Ca -0.15 1.32 -0.03 0.00 0.00 0.00 0.00 60.65 61.80 1jhb s ILE 10 Cb 0.04 -3.88 -0.03 0.00 0.01 0.00 0.00 42.46 38.60 1jhb s ILE 10 CO 0.74 0.23 0.15 0.00 0.00 0.00 0.00 174.94 176.06 1jhb s GLN 11 N -1.92 1.14 0.85 2.79 -2.07 -1.26 -4.94 119.66 114.26 1jhb s GLN 11 Ca 0.43 -1.50 -0.12 0.00 -1.82 0.00 0.00 55.36 52.35 1jhb s GLN 11 Cb -0.17 0.29 0.10 0.00 -1.09 0.00 0.00 33.01 32.14 1jhb s GLN 11 CO 0.21 -0.38 1.12 -0.35 -1.32 0.00 0.00 175.29 174.58 1jhb n PRO 12 N -0.22 -0.08 -1.01 9.60 -0.04 -1.26 -2.55 135.00 139.44 1jhb n PRO 12 Ca -0.01 0.05 -0.00 0.00 -0.04 0.00 0.00 63.50 63.49 1jhb n PRO 12 Cb 0.65 -2.37 -0.00 0.00 -0.04 0.00 0.00 33.50 31.74 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 0.53 0.37 3.22 0.55 0.00 -1.26 -4.86 105.19 103.74 1jhb n GLY 13 Ca 0.13 -0.05 -0.14 0.00 0.00 0.00 0.00 46.02 45.96 1jhb n GLY 13 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jhb s LYS 14 N -0.77 0.98 -0.22 1.61 1.02 -1.24 -4.95 119.74 116.16 1jhb s LYS 14 Ca 0.00 -1.35 -0.06 0.00 0.02 0.00 0.00 55.97 54.58 1jhb s LYS 14 Cb 0.00 -0.56 -0.03 0.00 -0.52 0.00 0.00 37.83 36.72 1jhb s LYS 14 CO 0.00 0.07 0.04 0.08 -0.92 0.00 0.00 175.35 174.61 1jhb s VAL 15 N -3.09 4.19 -0.03 3.17 1.01 -0.00 -0.57 120.40 125.07 1jhb s VAL 15 Ca 0.13 -0.23 0.05 0.00 0.00 0.00 0.00 61.98 61.93 1jhb s VAL 15 Cb 0.01 -2.92 -0.01 0.00 0.00 0.00 0.00 36.38 33.47 1jhb s VAL 15 CO -0.00 0.40 -0.17 -0.69 0.00 0.00 0.00 175.10 174.63 1jhb s VAL 16 N 1.18 1.43 -0.17 2.92 1.01 -0.14 -0.46 120.40 126.17 1jhb s VAL 16 Ca 0.04 -0.73 -0.01 0.00 0.00 0.00 0.00 61.98 61.28 1jhb s VAL 16 Cb -0.14 -1.21 0.04 0.00 0.00 0.00 0.00 36.38 35.07 1jhb s VAL 16 CO 0.02 0.41 -0.04 -0.69 0.00 0.00 0.00 175.10 174.81 1jhb s VAL 17 N -0.11 1.00 -0.14 2.92 1.01 0.22 -0.27 120.40 125.03 1jhb s VAL 17 Ca -0.00 -0.60 -0.29 0.00 0.00 0.00 0.00 61.98 61.09 1jhb s VAL 17 Cb -0.10 -1.22 -0.01 0.00 0.00 0.00 0.00 36.38 35.05 1jhb s VAL 17 CO 0.01 0.08 1.13 -0.36 0.00 0.00 0.00 175.10 175.96 1jhb s PHE 18 N 1.68 3.22 0.22 5.22 0.08 -0.93 -0.59 117.98 126.88 1jhb s PHE 18 Ca 0.00 1.32 0.02 0.00 0.12 0.00 0.00 56.93 58.40 1jhb s PHE 18 Cb -0.15 -3.35 -0.05 0.00 -0.57 0.00 0.00 43.02 38.90 1jhb s PHE 18 CO -0.07 -0.93 0.04 0.96 -0.10 0.00 0.00 175.22 175.11 1jhb s ILE 19 N 2.73 0.72 -0.07 0.64 -4.36 -0.14 -1.22 121.20 119.50 1jhb s ILE 19 Ca 0.51 -2.00 0.00 0.00 -0.26 0.00 0.00 60.65 58.90 1jhb s ILE 19 Cb -0.20 -2.38 0.02 0.00 1.25 0.00 0.00 42.46 41.15 1jhb s ILE 19 CO 0.15 -0.25 -0.06 -1.59 0.24 0.00 0.00 174.94 173.43 1jhb s LYS 20 N -3.95 1.12 0.34 0.37 -2.85 -1.26 -0.57 119.74 112.94 1jhb s LYS 20 Ca 0.30 -0.15 0.24 0.00 -1.00 0.00 0.00 55.97 55.36 1jhb s LYS 20 Cb 0.07 -1.16 1.21 0.00 -2.06 0.00 0.00 37.83 35.88 1jhb s LYS 20 CO 0.09 -0.16 1.74 -1.00 0.10 0.00 0.00 175.35 176.12 1jhb h PRO 21 N 7.64 0.00 -0.00 1.78 0.13 -1.98 -2.14 132.00 137.42 1jhb h PRO 21 Ca -0.31 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 1jhb h PRO 21 Cb 1.15 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.28 1jhb h PRO 21 CO 0.41 0.00 -0.00 0.25 -0.23 0.00 0.00 178.00 178.43 1jhb n THR 22 N -2.34 0.00 -3.85 1.56 -2.24 -1.26 -4.64 114.28 101.51 1jhb n THR 22 Ca -0.00 -0.07 -0.35 0.00 -2.27 0.00 0.00 64.05 61.35 1jhb n THR 22 Cb 0.11 -0.20 -0.08 0.00 -2.10 0.00 0.00 70.33 68.05 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 6.26 0.00 -0.10 0.00 0.13 -1.87 -2.68 132.00 133.74 1jhb h PRO 24 Ca -0.43 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.48 1jhb h PRO 24 Cb 1.17 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.31 1jhb h PRO 24 CO 0.70 0.00 -0.82 1.88 -0.23 0.00 0.00 178.00 179.53 1jhb h TYR 25 N 0.00 0.89 -0.49 1.56 0.05 -1.94 -2.73 116.97 114.31 1jhb h TYR 25 Ca 0.00 -0.41 -0.01 0.00 0.05 0.00 0.00 58.73 58.35 1jhb h TYR 25 Cb 0.26 -0.13 -0.02 0.00 1.01 0.00 0.00 36.73 37.85 1jhb h TYR 25 CO 0.00 1.23 0.25 0.00 -1.05 0.00 0.00 178.16 178.59 1jhb h ARG 27 N 0.64 -0.03 0.40 0.00 3.08 -1.57 0.67 114.38 117.57 1jhb h ARG 27 Ca 0.17 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.22 1jhb h ARG 27 Cb 0.08 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.11 1jhb h ARG 27 CO -0.02 -0.02 -0.48 -0.09 -1.07 0.00 0.00 179.97 178.28 1jhb h ARG 28 N -0.03 -0.88 -0.87 0.04 2.43 -1.18 0.42 114.38 114.30 1jhb h ARG 28 Ca 0.15 0.06 0.17 0.00 -0.81 0.00 0.00 59.98 59.55 1jhb h ARG 28 Cb 0.26 0.20 -0.07 0.00 -0.42 0.00 0.00 29.97 29.94 1jhb h ARG 28 CO -0.33 -0.59 0.57 0.00 -1.51 0.00 0.00 179.97 178.11 1jhb h ALA 29 N -0.68 1.99 -0.18 2.80 0.00 -1.01 0.15 119.26 122.33 1jhb h ALA 29 Ca -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1jhb h ALA 29 Cb 0.82 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1jhb h ALA 29 CO -0.11 -0.25 0.07 1.96 0.00 0.00 0.00 179.25 180.92 1jhb h GLN 30 N 0.55 0.28 -0.25 0.00 4.20 -0.09 0.76 115.11 120.56 1jhb h GLN 30 Ca 0.45 -0.05 -0.16 0.00 0.06 0.00 0.00 58.65 58.94 1jhb h GLN 30 Cb 0.89 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.63 1jhb h GLN 30 CO -0.19 0.37 -0.49 0.93 -0.67 0.00 0.00 178.83 178.78 1jhb h GLU 31 N 0.13 0.77 -0.09 1.46 4.39 0.70 0.37 114.58 122.30 1jhb h GLU 31 Ca 0.06 -0.49 0.04 0.00 0.34 0.00 0.00 59.36 59.31 1jhb h GLU 31 Cb 0.20 0.06 -0.06 0.00 -0.10 0.00 0.00 28.75 28.85 1jhb h GLU 31 CO -0.00 1.12 -0.31 0.82 -1.16 0.00 0.00 179.01 179.48 1jhb h ILE 32 N 0.51 0.32 0.02 3.13 2.04 -0.80 -1.39 117.51 121.34 1jhb h ILE 32 Ca 0.01 0.00 -0.20 0.00 1.00 0.00 0.00 64.86 65.67 1jhb h ILE 32 Cb 1.09 0.32 0.02 0.00 -0.74 0.00 0.00 36.82 37.51 1jhb h ILE 32 CO 0.11 0.00 -0.79 -0.07 0.00 0.00 0.00 178.15 177.40 1jhb h LEU 33 N -0.40 0.65 -1.75 1.44 3.38 -0.62 -3.22 115.31 114.78 1jhb h LEU 33 Ca 0.09 -0.78 -0.03 0.00 0.09 0.00 0.00 57.88 57.25 1jhb h LEU 33 Cb 0.53 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.08 1jhb h LEU 33 CO -0.32 1.35 -0.15 -1.28 0.09 0.00 0.00 178.44 178.13 1jhb h SER 34 N 0.03 0.00 1.18 -0.43 0.87 -0.27 -2.57 113.55 112.37 1jhb h SER 34 Ca -0.11 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.42 1jhb h SER 34 Cb 1.49 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.45 1jhb h SER 34 CO 0.15 0.15 -0.19 1.56 -0.53 0.00 0.00 176.83 177.98 1jhb h GLN 35 N 0.00 0.00 -7.19 2.24 4.20 -1.26 -3.46 115.11 109.65 1jhb h GLN 35 Ca -0.00 0.00 -0.50 0.00 0.06 0.00 0.00 58.65 58.21 1jhb h GLN 35 Cb 0.41 0.00 0.08 0.00 0.30 0.00 0.00 27.48 28.27 1jhb h GLN 35 CO 0.02 0.19 0.38 -0.51 -0.67 0.00 0.00 178.83 178.24 1jhb s LEU 36 N -6.53 3.47 -1.33 1.46 1.43 -0.97 -4.94 118.68 111.27 1jhb s LEU 36 Ca 0.02 1.92 -0.17 0.00 -1.03 0.00 0.00 54.13 54.87 1jhb s LEU 36 Cb 0.09 -4.54 0.07 0.00 0.03 0.00 0.00 46.19 41.83 1jhb s LEU 36 CO 0.64 -1.37 1.82 -0.81 0.23 0.00 0.00 176.35 176.86 1jhb n PRO 37 N -2.14 3.15 -4.00 1.29 -0.04 -1.26 -4.97 135.00 127.03 1jhb n PRO 37 Ca 0.10 -3.18 -0.28 0.00 -0.04 0.00 0.00 63.50 60.10 1jhb n PRO 37 Cb 0.52 -3.43 -0.04 0.00 -0.04 0.00 0.00 33.50 30.51 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 3.86 4.98 -0.05 0.52 1.01 -1.26 -3.36 121.20 126.90 1jhb s ILE 38 Ca 0.52 -0.77 -0.36 0.00 0.00 0.00 0.00 60.65 60.04 1jhb s ILE 38 Cb 0.06 -3.51 -0.14 0.00 0.01 0.00 0.00 42.46 38.87 1jhb s ILE 38 CO 0.04 -0.03 1.67 0.29 0.00 0.00 0.00 174.94 176.92 1jhb n LYS 39 N -0.22 1.71 -1.99 2.79 4.76 0.30 -4.84 118.16 120.67 1jhb n LYS 39 Ca -0.07 0.62 -0.41 0.00 -2.87 0.00 0.00 58.31 55.58 1jhb n LYS 39 Cb 0.53 -2.37 -0.02 0.00 -1.84 0.00 0.00 35.03 31.34 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 2.53 4.26 0.00 1.97 2.00 -1.26 -1.73 119.66 127.42 1jhb s GLN 40 Ca 0.89 2.34 0.00 0.00 -2.00 0.00 0.00 55.36 56.60 1jhb s GLN 40 Cb -0.84 -3.06 0.00 0.00 0.80 0.00 0.00 33.01 29.91 1jhb s GLN 40 CO 0.51 -0.37 0.00 0.41 -0.50 0.00 0.00 175.29 175.34 1jhb n GLY 41 N 1.34 2.15 0.19 2.59 0.00 -1.26 -4.92 105.19 105.28 1jhb n GLY 41 Ca 0.03 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.92 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 0.65 -8.97 0.99 3.38 -1.70 -3.43 115.31 106.23 1jhb h LEU 42 Ca 0.00 -0.44 -0.59 0.00 0.09 0.00 0.00 57.88 56.94 1jhb h LEU 42 Cb 0.00 -0.19 -0.09 0.00 0.09 0.00 0.00 40.66 40.47 1jhb h LEU 42 CO 0.00 1.21 0.56 -0.22 0.09 0.00 0.00 178.44 180.07 1jhb s LEU 43 N -8.08 4.05 -0.14 1.67 1.98 -1.25 -0.82 118.68 116.09 1jhb s LEU 43 Ca -0.07 0.92 0.02 0.00 -2.89 0.00 0.00 54.13 52.10 1jhb s LEU 43 Cb 0.10 -3.26 0.01 0.00 0.66 0.00 0.00 46.19 43.70 1jhb s LEU 43 CO 0.87 -0.65 -0.19 -0.70 -1.89 0.00 0.00 176.35 173.78 1jhb s GLU 44 N 3.11 2.70 -0.22 1.98 2.12 0.39 -4.98 118.70 123.80 1jhb s GLU 44 Ca 0.37 -0.73 -0.11 0.00 0.36 0.00 0.00 54.97 54.86 1jhb s GLU 44 Cb -0.14 -2.26 -0.05 0.00 0.26 0.00 0.00 34.13 31.94 1jhb s GLU 44 CO 0.11 -0.09 0.17 -0.06 -0.54 0.00 0.00 175.26 174.85 1jhb s PHE 45 N 1.03 3.36 -0.28 5.30 0.08 -1.26 -0.61 117.98 125.60 1jhb s PHE 45 Ca -0.03 0.30 0.02 0.00 0.12 0.00 0.00 56.93 57.34 1jhb s PHE 45 Cb -0.15 -2.24 0.08 0.00 -0.57 0.00 0.00 43.02 40.14 1jhb s PHE 45 CO -0.05 0.16 0.00 0.08 -0.10 0.00 0.00 175.22 175.31 1jhb s VAL 46 N 0.76 1.65 -0.64 -0.44 1.01 0.24 -4.96 120.40 118.03 1jhb s VAL 46 Ca 0.09 -1.61 -0.27 0.00 0.00 0.00 0.00 61.98 60.19 1jhb s VAL 46 Cb -0.13 -2.06 -0.00 0.00 0.00 0.00 0.00 36.38 34.19 1jhb s VAL 46 CO 0.02 -0.36 1.65 -0.62 0.00 0.00 0.00 175.10 175.79 1jhb s ASP 47 N 1.28 5.63 0.28 3.32 2.15 -1.26 -0.97 116.67 127.10 1jhb s ASP 47 Ca 0.02 0.13 0.21 0.00 0.43 0.00 0.00 52.55 53.34 1jhb s ASP 47 Cb -0.19 -2.54 1.04 0.00 -0.30 0.00 0.00 42.92 40.94 1jhb s ASP 47 CO -0.11 -2.14 1.65 2.30 -0.17 0.00 0.00 175.17 176.70 1jhb n ILE 48 N 6.94 1.00 -0.15 4.11 -5.35 0.26 -2.19 119.36 123.99 1jhb n ILE 48 Ca 0.15 0.53 0.03 0.00 -0.27 0.00 0.00 62.75 63.19 1jhb n ILE 48 Cb 0.51 -1.50 0.09 0.00 -1.74 0.00 0.00 39.64 37.00 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 -2.21 1.06 0.03 7.28 5.66 -1.26 -2.61 114.28 122.23 1jhb n THR 49 Ca 0.00 -1.05 -0.11 0.00 -3.05 0.00 0.00 64.05 59.84 1jhb n THR 49 Cb 0.11 0.46 -0.04 0.00 -1.55 0.00 0.00 70.33 69.31 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 1.16 -0.09 0.00 1.79 0.00 -1.81 -3.45 119.26 116.85 1jhb h ALA 50 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1jhb h ALA 50 Cb 0.66 0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.67 1jhb h ALA 50 CO 0.01 -0.59 0.00 -2.37 0.00 0.00 0.00 179.25 176.29 1jhb n THR 51 N -5.25 0.00 -0.22 0.00 5.66 -1.26 -5.06 114.28 108.15 1jhb n THR 51 Ca -0.05 0.00 -0.08 0.00 -3.05 0.00 0.00 64.05 60.87 1jhb n THR 51 Cb 0.17 -0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 68.88 1jhb n THR 51 CO 0.00 0.00 0.00 -1.13 -3.05 0.00 0.00 175.07 170.89 1jhb h ASN 52 N 0.00 -1.37 0.00 1.09 -1.24 -1.87 -3.45 115.58 108.74 1jhb h ASN 52 Ca 0.00 0.20 0.00 0.00 0.71 0.00 0.00 56.30 57.21 1jhb h ASN 52 Cb 0.00 0.59 0.00 0.00 0.73 0.00 0.00 38.32 39.64 1jhb h ASN 52 CO 0.00 -0.19 0.00 1.41 -1.29 0.00 0.00 177.43 177.36 1jhb n HIS 53 N -4.47 0.00 0.18 0.67 8.25 -1.25 -5.04 115.22 113.55 1jhb n HIS 53 Ca 0.00 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.34 1jhb n HIS 53 Cb 0.19 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.23 1jhb n HIS 53 CO 0.00 0.00 0.00 1.79 0.64 0.00 0.00 176.34 178.77 1jhb h THR 54 N 0.00 0.00 -0.49 1.59 1.35 -1.82 -2.65 112.91 110.90 1jhb h THR 54 Ca 0.00 0.00 0.13 0.00 -0.55 0.00 0.00 66.41 65.99 1jhb h THR 54 Cb 0.00 0.00 -0.02 0.00 -1.73 0.00 0.00 68.15 66.40 1jhb h THR 54 CO 0.00 0.00 0.35 -1.13 -0.25 0.00 0.00 175.52 174.49 1jhb h ASN 55 N -0.64 0.06 0.19 5.36 -1.24 -1.98 0.18 115.58 117.51 1jhb h ASN 55 Ca -0.04 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.97 1jhb h ASN 55 Cb 0.57 -0.01 0.00 0.00 0.73 0.00 0.00 38.32 39.61 1jhb h ASN 55 CO -0.06 0.03 -0.09 -0.33 -1.29 0.00 0.00 177.43 175.69 1jhb h GLU 56 N 0.07 -0.25 -0.70 6.67 4.39 -1.94 -2.19 114.58 120.63 1jhb h GLU 56 Ca 0.23 0.02 -0.06 0.00 0.34 0.00 0.00 59.36 59.89 1jhb h GLU 56 Cb 0.83 0.06 -0.03 0.00 -0.10 0.00 0.00 28.75 29.51 1jhb h GLU 56 CO -0.02 -0.03 0.20 0.82 -1.16 0.00 0.00 179.01 178.83 1jhb h ILE 57 N -0.44 1.26 -0.13 3.13 2.04 -0.80 -1.80 117.51 120.76 1jhb h ILE 57 Ca -0.03 -0.90 0.03 0.00 1.00 0.00 0.00 64.86 64.96 1jhb h ILE 57 Cb 0.34 0.50 -0.03 0.00 -0.74 0.00 0.00 36.82 36.89 1jhb h ILE 57 CO 0.04 0.35 -0.04 1.56 0.00 0.00 0.00 178.15 180.07 1jhb h GLN 58 N 1.04 -0.01 -0.52 2.37 1.08 -0.69 0.94 115.11 119.32 1jhb h GLN 58 Ca 0.22 0.00 -0.06 0.00 -1.45 0.00 0.00 58.65 57.36 1jhb h GLN 58 Cb 0.31 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.73 1jhb h GLN 58 CO -0.00 -0.01 0.08 0.22 -0.95 0.00 0.00 178.83 178.17 1jhb h ASP 59 N -0.01 0.83 -0.32 1.46 3.58 -1.13 -0.86 116.42 119.98 1jhb h ASP 59 Ca 0.07 -0.26 0.02 0.00 0.42 0.00 0.00 57.03 57.27 1jhb h ASP 59 Cb 0.11 -0.22 -0.03 0.00 1.72 0.00 0.00 39.33 40.91 1jhb h ASP 59 CO -0.14 0.88 0.16 0.22 -2.88 0.00 0.00 179.24 177.48 1jhb h TYR 60 N 0.74 0.29 -0.55 0.28 5.03 -0.91 -1.12 116.97 120.73 1jhb h TYR 60 Ca 0.16 0.01 -0.04 0.00 2.58 0.00 0.00 58.73 61.44 1jhb h TYR 60 Cb 0.41 -0.08 -0.03 0.00 1.55 0.00 0.00 36.73 38.58 1jhb h TYR 60 CO 0.03 0.15 0.17 -0.07 -1.32 0.00 0.00 178.16 177.12 1jhb h LEU 61 N 0.32 0.75 -0.07 2.82 3.38 -0.51 0.96 115.31 122.97 1jhb h LEU 61 Ca 0.13 -0.12 0.03 0.00 0.09 0.00 0.00 57.88 58.01 1jhb h LEU 61 Cb 0.05 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 1jhb h LEU 61 CO -0.10 0.72 -0.09 -0.61 0.09 0.00 0.00 178.44 178.45 1jhb h GLN 62 N 0.80 -0.12 -0.01 1.13 -0.00 -0.71 0.56 115.11 116.77 1jhb h GLN 62 Ca 0.18 0.01 -0.00 0.00 -0.00 0.00 0.00 58.65 58.84 1jhb h GLN 62 Cb 0.24 0.03 -0.00 0.00 0.00 0.00 0.00 27.48 27.74 1jhb h GLN 62 CO -0.01 -0.08 0.00 0.37 0.00 0.00 0.00 178.83 179.12 1jhb h GLN 63 N -0.12 0.01 -0.20 1.69 5.75 -0.71 -0.48 115.11 121.04 1jhb h GLN 63 Ca 0.06 -0.00 -0.20 0.00 -0.15 0.00 0.00 58.65 58.36 1jhb h GLN 63 Cb 0.20 -0.00 0.01 0.00 1.07 0.00 0.00 27.48 28.76 1jhb h GLN 63 CO -0.14 0.15 -0.64 1.25 -2.65 0.00 0.00 178.83 176.80 1jhb h LEU 64 N -0.14 0.92 0.00 -2.39 5.85 -0.68 -3.34 115.31 115.53 1jhb h LEU 64 Ca 0.00 -0.59 0.00 0.00 0.84 0.00 0.00 57.88 58.13 1jhb h LEU 64 Cb 0.15 -0.27 0.00 0.00 0.37 0.00 0.00 40.66 40.91 1jhb h LEU 64 CO -0.00 1.34 -1.12 0.35 -0.34 0.00 0.00 178.44 178.68 1jhb n THR 65 N -4.02 0.00 -0.39 1.05 -2.24 0.18 -5.01 114.28 103.85 1jhb n THR 65 Ca -0.06 -0.25 0.00 0.00 -2.27 0.00 0.00 64.05 61.46 1jhb n THR 65 Cb 0.67 0.58 0.00 0.00 -2.10 0.00 0.00 70.33 69.48 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 1.55 0.77 3.46 3.38 0.00 -0.19 -5.04 105.19 109.12 1jhb n GLY 66 Ca -0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.25 -1.55 -1.19 4.61 0.00 -1.20 -5.01 121.76 115.17 1jhb s ALA 67 Ca 0.00 1.13 0.23 0.00 0.00 0.00 0.00 51.96 53.32 1jhb s ALA 67 Cb 0.00 -0.03 0.22 0.00 0.00 0.00 0.00 23.12 23.30 1jhb s ALA 67 CO 0.00 -0.34 1.21 2.89 0.00 0.00 0.00 175.76 179.52 1jhb n ARG 68 N 1.08 0.22 -1.94 0.00 1.85 -1.26 -3.29 116.66 113.32 1jhb n ARG 68 Ca -0.19 -0.16 -0.42 0.00 -1.00 0.00 0.00 57.85 56.08 1jhb n ARG 68 Cb 0.57 -1.50 -0.02 0.00 -1.05 0.00 0.00 32.46 30.46 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 -2.89 2.50 0.35 8.89 -4.23 -1.26 -4.81 115.64 114.20 1jhb s THR 69 Ca 0.12 0.41 0.01 0.00 -1.18 0.00 0.00 61.69 61.05 1jhb s THR 69 Cb 0.17 -3.26 -0.03 0.00 1.34 0.00 0.00 72.50 70.73 1jhb s THR 69 CO 0.73 0.06 0.55 0.68 -0.54 0.00 0.00 174.62 176.09 1jhb s VAL 70 N 0.28 4.86 0.41 2.29 -7.23 -1.26 -4.08 120.40 115.67 1jhb s VAL 70 Ca 0.63 -0.56 -0.26 0.00 -1.81 0.00 0.00 61.98 59.98 1jhb s VAL 70 Cb -0.44 -3.77 -0.09 0.00 0.56 0.00 0.00 36.38 32.64 1jhb s VAL 70 CO 0.41 -0.47 1.41 -2.16 -0.31 0.00 0.00 175.10 173.98 1jhb s PRO 71 N -4.32 3.92 -0.58 4.82 0.04 -1.26 -4.68 135.00 132.94 1jhb s PRO 71 Ca 0.41 2.39 -0.04 0.00 0.04 0.00 0.00 61.00 63.80 1jhb s PRO 71 Cb -0.10 -2.80 0.15 0.00 0.04 0.00 0.00 34.50 31.80 1jhb s PRO 71 CO 0.35 -0.62 0.39 0.50 0.04 0.00 0.00 177.00 177.67 1jhb s ARG 72 N -2.26 2.47 0.06 4.56 6.06 -0.35 -4.05 118.95 125.44 1jhb s ARG 72 Ca 0.57 -2.33 -0.30 0.00 -2.50 0.00 0.00 55.73 51.16 1jhb s ARG 72 Cb -0.43 -3.73 -0.05 0.00 0.06 0.00 0.00 34.95 30.80 1jhb s ARG 72 CO 0.56 -1.16 1.13 0.08 -2.50 0.00 0.00 175.30 173.42 1jhb s VAL 73 N 0.28 4.23 -0.32 7.11 1.01 -1.13 -2.20 120.40 129.38 1jhb s VAL 73 Ca 0.14 1.63 -0.03 0.00 0.00 0.00 0.00 61.98 63.73 1jhb s VAL 73 Cb -0.21 -4.05 0.05 0.00 0.00 0.00 0.00 36.38 32.18 1jhb s VAL 73 CO -0.04 0.15 0.05 -0.36 0.00 0.00 0.00 175.10 174.91 1jhb s PHE 74 N 0.87 3.29 -0.49 5.22 0.40 0.63 -1.64 117.98 126.27 1jhb s PHE 74 Ca 0.56 -1.78 -0.25 0.00 -0.60 0.00 0.00 56.93 54.86 1jhb s PHE 74 Cb -0.27 -2.27 0.03 0.00 0.51 0.00 0.00 43.02 41.02 1jhb s PHE 74 CO 0.30 -0.80 0.93 0.42 0.70 0.00 0.00 175.22 176.77 1jhb s ILE 75 N 1.29 4.44 -0.87 0.64 1.09 -0.24 -0.97 121.20 126.58 1jhb s ILE 75 Ca -0.03 0.59 -0.05 0.00 -1.10 0.00 0.00 60.65 60.07 1jhb s ILE 75 Cb -0.20 -4.47 -0.00 0.00 -1.06 0.00 0.00 42.46 36.73 1jhb s ILE 75 CO -0.00 -0.93 0.69 0.61 -0.10 0.00 0.00 174.94 175.22 1jhb n GLY 76 N 5.00 -1.21 1.53 6.18 0.00 0.26 -1.79 105.19 115.15 1jhb n GLY 76 Ca 0.05 0.52 -0.06 0.00 0.00 0.00 0.00 46.02 46.52 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 -2.66 -1.20 -3.84 1.61 5.02 -1.06 -4.33 118.16 111.71 1jhb n LYS 77 Ca -0.13 0.37 -0.36 0.00 -2.02 0.00 0.00 58.31 56.17 1jhb n LYS 77 Cb 0.59 -4.51 -0.13 0.00 -0.02 0.00 0.00 35.03 30.96 1jhb n LYS 77 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1jhb s ASP 78 N -1.56 5.01 -0.37 4.39 -1.08 -0.74 -4.97 116.67 117.36 1jhb s ASP 78 Ca 0.00 -1.13 -0.28 0.00 -0.52 0.00 0.00 52.55 50.62 1jhb s ASP 78 Cb 0.00 -1.78 -0.02 0.00 -1.46 0.00 0.00 42.92 39.66 1jhb s ASP 78 CO 0.00 -0.27 1.87 0.00 0.52 0.00 0.00 175.17 177.29 1jhb n ILE 80 N 7.44 0.46 0.00 0.00 -6.64 -0.65 -4.97 119.36 115.00 1jhb n ILE 80 Ca 0.24 -0.26 0.00 0.00 -1.77 0.00 0.00 62.75 60.96 1jhb n ILE 80 Cb 0.48 -0.38 0.00 0.00 -1.44 0.00 0.00 39.64 38.29 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 1.33 0.88 0.00 3.28 0.00 -1.26 -4.80 105.19 104.63 1jhb n GLY 81 Ca 0.05 -1.99 0.00 0.00 0.00 0.00 0.00 46.02 44.08 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 -0.25 1.48 0.33 -0.02 0.00 -1.26 -2.84 105.19 102.64 1jhb n GLY 82 Ca 0.00 -1.98 -0.02 0.00 0.00 0.00 0.00 46.02 44.02 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 0.97 0.18 0.17 0.00 0.02 -1.95 -0.21 113.55 112.72 1jhb h SER 84 Ca 0.24 -0.37 -0.01 0.00 -0.84 0.00 0.00 61.79 60.82 1jhb h SER 84 Cb 0.10 -0.05 -0.00 0.00 0.14 0.00 0.00 62.40 62.59 1jhb h SER 84 CO -0.03 0.50 -0.10 0.44 -1.14 0.00 0.00 176.83 176.50 1jhb h ASP 85 N -0.15 -0.24 -0.89 3.07 5.19 -1.88 -2.61 116.42 118.90 1jhb h ASP 85 Ca 0.02 0.01 0.14 0.00 -0.62 0.00 0.00 57.03 56.58 1jhb h ASP 85 Cb 0.42 0.07 -0.07 0.00 0.18 0.00 0.00 39.33 39.94 1jhb h ASP 85 CO 0.01 -0.16 0.57 0.25 -3.12 0.00 0.00 179.24 176.79 1jhb h LEU 86 N -0.26 0.67 0.33 1.55 5.85 -0.93 0.11 115.31 122.63 1jhb h LEU 86 Ca -0.02 0.04 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 1jhb h LEU 86 Cb 0.21 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.15 1jhb h LEU 86 CO 0.02 0.35 -0.16 0.58 -0.34 0.00 0.00 178.44 178.89 1jhb h VAL 87 N 0.72 0.68 -0.26 1.05 2.07 -0.79 -0.43 116.25 119.28 1jhb h VAL 87 Ca 0.44 -0.08 -0.00 0.00 0.82 0.00 0.00 66.70 67.88 1jhb h VAL 87 Cb 0.68 0.73 -0.01 0.00 -1.52 0.00 0.00 31.29 31.16 1jhb h VAL 87 CO -0.20 0.02 0.16 0.28 0.02 0.00 0.00 177.57 177.84 1jhb h SER 88 N -0.49 0.32 -0.14 0.57 0.02 -0.52 0.24 113.55 113.56 1jhb h SER 88 Ca -0.05 -0.06 -0.01 0.00 -0.84 0.00 0.00 61.79 60.84 1jhb h SER 88 Cb 0.37 -0.08 -0.01 0.00 0.14 0.00 0.00 62.40 62.82 1jhb h SER 88 CO 0.08 0.28 0.06 -0.07 -1.14 0.00 0.00 176.83 176.03 1jhb h LEU 89 N 0.33 0.23 0.23 5.07 4.07 -0.98 0.20 115.31 124.46 1jhb h LEU 89 Ca 0.09 -0.02 -0.01 0.00 0.08 0.00 0.00 57.88 58.03 1jhb h LEU 89 Cb 0.02 -0.06 0.00 0.00 1.08 0.00 0.00 40.66 41.71 1jhb h LEU 89 CO -0.02 0.23 -0.11 -0.61 -1.08 0.00 0.00 178.44 176.86 1jhb h GLN 90 N 0.26 -0.29 0.11 1.13 -0.00 0.10 0.96 115.11 117.38 1jhb h GLN 90 Ca 0.07 0.02 -0.01 0.00 -0.00 0.00 0.00 58.65 58.73 1jhb h GLN 90 Cb 0.09 0.07 0.00 0.00 0.00 0.00 0.00 27.48 27.64 1jhb h GLN 90 CO -0.00 0.08 -0.05 0.37 0.00 0.00 0.00 178.83 179.23 1jhb h GLN 91 N -0.87 -0.14 0.00 1.69 4.15 -0.19 -2.38 115.11 117.36 1jhb h GLN 91 Ca -0.03 0.01 -0.05 0.00 0.77 0.00 0.00 58.65 59.35 1jhb h GLN 91 Cb 0.51 0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.22 1jhb h GLN 91 CO 0.05 0.27 -0.24 1.03 -1.93 0.00 0.00 178.83 178.01 1jhb h SER 92 N -0.59 0.00 0.00 -0.69 0.87 -0.81 -3.48 113.55 108.85 1jhb h SER 92 Ca -0.01 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 1jhb h SER 92 Cb 0.47 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.43 1jhb h SER 92 CO 0.02 0.24 0.00 0.61 -0.53 0.00 0.00 176.83 177.17 1jhb n GLY 93 N 0.00 0.72 0.25 5.77 0.00 -0.68 -4.95 105.19 106.31 1jhb n GLY 93 Ca -0.00 -0.06 0.11 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 2.13 0.00 -0.32 1.61 4.22 -1.14 -2.17 114.58 118.92 1jhb h GLU 94 Ca 0.00 0.00 0.04 0.00 0.08 0.00 0.00 59.36 59.48 1jhb h GLU 94 Cb 0.00 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1jhb h GLU 94 CO 0.00 0.13 0.22 1.25 -2.18 0.00 0.00 179.01 178.43 1jhb h LEU 95 N 0.00 0.25 -0.11 1.64 5.85 -1.26 -2.74 115.31 118.94 1jhb h LEU 95 Ca -0.00 -0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.65 1jhb h LEU 95 Cb 0.33 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.30 1jhb h LEU 95 CO 0.02 0.17 -0.18 -0.07 -0.34 0.00 0.00 178.44 178.03 1jhb h LEU 96 N 0.29 0.35 -0.69 2.25 -0.00 -1.60 0.23 115.31 116.13 1jhb h LEU 96 Ca 0.14 -0.54 -0.06 0.00 -0.00 0.00 0.00 57.88 57.41 1jhb h LEU 96 Cb 0.19 -0.10 -0.03 0.00 -0.00 0.00 0.00 40.66 40.72 1jhb h LEU 96 CO -0.03 0.82 0.18 0.74 -0.00 0.00 0.00 178.44 180.16 1jhb h THR 97 N -0.12 1.26 -0.48 0.22 2.02 -1.68 -1.57 112.91 112.55 1jhb h THR 97 Ca 0.01 -0.94 -0.11 0.00 0.77 0.00 0.00 66.41 66.13 1jhb h THR 97 Cb 0.76 0.55 -0.01 0.00 -1.74 0.00 0.00 68.15 67.70 1jhb h THR 97 CO 0.04 0.36 -0.12 -0.09 0.37 0.00 0.00 175.52 176.08 1jhb h ARG 98 N 1.03 0.94 -0.46 6.66 1.12 -1.17 0.13 114.38 122.63 1jhb h ARG 98 Ca 0.22 -0.36 0.04 0.00 -1.11 0.00 0.00 59.98 58.76 1jhb h ARG 98 Cb 0.35 -0.05 -0.04 0.00 -0.01 0.00 0.00 29.97 30.22 1jhb h ARG 98 CO 0.00 1.02 0.24 -0.07 -3.11 0.00 0.00 179.97 178.05 1jhb h LEU 99 N 0.79 0.35 -1.69 3.80 3.38 -0.53 -2.36 115.31 119.05 1jhb h LEU 99 Ca 0.12 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.09 1jhb h LEU 99 Cb 0.68 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.38 1jhb h LEU 99 CO 0.05 0.25 -0.05 0.11 0.09 0.00 0.00 178.44 178.89 1jhb h LYS 100 N 0.47 0.13 0.00 1.13 1.57 -0.54 -0.84 116.57 118.49 1jhb h LYS 100 Ca 0.20 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.96 1jhb h LYS 100 Cb 0.09 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1jhb h LYS 100 CO -0.13 0.19 0.00 0.94 -0.57 0.00 0.00 179.45 179.88 1jhb n GLN 101 N -4.40 0.03 -0.22 3.15 -0.06 -0.03 -0.84 117.38 115.01 1jhb n GLN 101 Ca -0.01 0.44 0.06 0.00 -2.00 0.00 0.00 57.00 55.49 1jhb n GLN 101 Cb 0.17 -1.59 0.17 0.00 -4.06 0.00 0.00 30.24 24.93 1jhb n GLN 101 CO 0.00 0.00 0.00 0.44 -0.20 0.00 0.00 177.06 177.30 1jhb n ILE 102 N -1.66 1.23 -1.68 1.69 -5.35 -0.35 -4.98 119.36 108.27 1jhb n ILE 102 Ca 0.01 -1.15 -0.03 0.00 -0.27 0.00 0.00 62.75 61.31 1jhb n ILE 102 Cb 0.07 0.37 -0.01 0.00 -1.74 0.00 0.00 39.64 38.33 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 0.32 0.39 0.04 3.28 0.00 -0.02 -4.44 105.19 104.75 1jhb n GLY 103 Ca 0.13 -0.83 -0.01 0.00 0.00 0.00 0.00 46.02 45.31 1jhb n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb h ALA 104 N 0.09 -0.17 -2.58 4.61 0.00 -1.66 -3.45 119.26 116.09 1jhb h ALA 104 Ca -0.07 -0.01 -0.52 0.00 0.00 0.00 0.00 54.91 54.31 1jhb h ALA 104 Cb 0.72 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1jhb h ALA 104 CO 0.09 -0.17 0.43 -0.51 0.00 0.00 0.00 179.25 179.09 1jhb s LEU 105 N -5.33 4.47 0.00 0.00 1.43 -1.26 -0.54 118.68 117.45 1jhb s LEU 105 Ca -0.01 1.93 0.00 0.00 -1.03 0.00 0.00 54.13 55.02 1jhb s LEU 105 Cb 0.00 -3.59 0.00 0.00 0.03 0.00 0.00 46.19 42.63 1jhb s LEU 105 CO 0.03 -0.19 0.07 0.00 0.23 0.00 0.00 176.35 176.50