#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jhb h GLN 3 N 0.00 -0.02 0.00 0.00 4.20 -1.97 -3.44 115.11 113.88 1jhb h GLN 3 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1jhb h GLN 3 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1jhb h GLN 3 CO 0.00 -0.01 0.00 -1.91 -0.67 0.00 0.00 178.83 176.24 1jhb n GLU 4 N -4.83 0.00 -0.20 1.46 4.07 -1.26 -4.93 120.64 114.95 1jhb n GLU 4 Ca 0.01 0.00 0.12 0.00 -0.06 0.00 0.00 57.16 57.23 1jhb n GLU 4 Cb 0.21 0.00 0.43 0.00 -0.06 0.00 0.00 31.44 32.02 1jhb n GLU 4 CO 0.00 0.00 0.00 0.35 -0.06 0.00 0.00 177.13 177.42 1jhb h PHE 5 N 0.00 0.66 0.80 4.31 3.57 -1.99 0.36 116.94 124.65 1jhb h PHE 5 Ca 0.00 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.48 1jhb h PHE 5 Cb 0.00 -0.21 0.01 0.00 2.79 0.00 0.00 35.95 38.54 1jhb h PHE 5 CO 0.00 0.27 -0.38 0.28 -2.23 0.00 0.00 178.31 176.25 1jhb h VAL 6 N 0.59 0.03 -0.28 1.41 2.07 -1.94 -3.27 116.25 114.86 1jhb h VAL 6 Ca 0.38 -0.21 -0.05 0.00 0.82 0.00 0.00 66.70 67.64 1jhb h VAL 6 Cb 0.66 0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 1jhb h VAL 6 CO -0.14 0.00 -0.04 0.78 0.02 0.00 0.00 177.57 178.18 1jhb h ASN 7 N -1.27 0.41 -0.20 0.57 4.21 -0.95 -1.69 115.58 116.66 1jhb h ASN 7 Ca -0.11 -0.08 0.05 0.00 1.21 0.00 0.00 56.30 57.37 1jhb h ASN 7 Cb 0.83 -0.11 -0.05 0.00 -1.12 0.00 0.00 38.32 37.87 1jhb h ASN 7 CO 0.18 0.51 -0.12 0.00 -1.29 0.00 0.00 177.43 176.70 1jhb h LYS 9 N -0.11 0.00 -6.48 0.00 1.79 -1.35 -3.43 116.57 106.99 1jhb h LYS 9 Ca 0.12 0.00 -0.53 0.00 -2.18 0.00 0.00 60.65 58.05 1jhb h LYS 9 Cb 0.29 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.94 1jhb h LYS 9 CO -0.27 0.00 0.57 0.42 -1.08 0.00 0.00 179.45 179.09 1jhb s ILE 10 N -3.50 4.00 0.15 1.86 -1.09 -1.13 -4.85 121.20 116.63 1jhb s ILE 10 Ca 0.03 1.43 0.05 0.00 -2.23 0.00 0.00 60.65 59.92 1jhb s ILE 10 Cb 0.09 -3.92 -0.04 0.00 -1.58 0.00 0.00 42.46 37.01 1jhb s ILE 10 CO 0.46 0.11 -0.11 -1.10 -1.23 0.00 0.00 174.94 173.07 1jhb s GLN 11 N 1.08 1.06 -1.17 2.79 1.11 -1.26 -4.97 119.66 118.30 1jhb s GLN 11 Ca 0.59 -1.42 -0.17 0.00 0.01 0.00 0.00 55.36 54.36 1jhb s GLN 11 Cb -0.30 -0.68 -0.04 0.00 -1.01 0.00 0.00 33.01 30.98 1jhb s GLN 11 CO 0.29 0.09 2.10 -0.35 0.01 0.00 0.00 175.29 177.44 1jhb n PRO 12 N -0.10 2.29 0.00 2.91 -0.04 -1.26 -2.31 135.00 136.49 1jhb n PRO 12 Ca -0.11 -2.29 0.00 0.00 -0.04 0.00 0.00 63.50 61.06 1jhb n PRO 12 Cb 0.60 -3.14 0.00 0.00 -0.04 0.00 0.00 33.50 30.92 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 4.28 0.08 3.27 0.55 0.00 -1.26 -4.94 105.19 107.18 1jhb n GLY 13 Ca 0.51 -0.40 -0.10 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 0.96 -0.62 1.61 -0.14 -1.18 -4.93 119.74 115.44 1jhb s LYS 14 Ca 0.00 -0.74 0.02 0.00 -1.36 0.00 0.00 55.97 53.89 1jhb s LYS 14 Cb 0.00 0.41 0.16 0.00 -1.68 0.00 0.00 37.83 36.72 1jhb s LYS 14 CO 0.00 -0.35 0.41 0.08 -0.76 0.00 0.00 175.35 174.73 1jhb s VAL 15 N -3.59 3.13 0.36 3.17 1.01 0.50 -0.50 120.40 124.48 1jhb s VAL 15 Ca 0.02 -3.48 -0.14 0.00 0.00 0.00 0.00 61.98 58.39 1jhb s VAL 15 Cb 0.02 -3.08 -0.08 0.00 0.00 0.00 0.00 36.38 33.24 1jhb s VAL 15 CO -0.10 -0.89 0.76 -0.69 0.00 0.00 0.00 175.10 174.18 1jhb s VAL 16 N -0.57 4.70 -0.14 2.92 1.01 0.12 -0.64 120.40 127.79 1jhb s VAL 16 Ca 0.20 0.88 -0.01 0.00 0.00 0.00 0.00 61.98 63.04 1jhb s VAL 16 Cb -0.18 -3.65 0.04 0.00 0.00 0.00 0.00 36.38 32.58 1jhb s VAL 16 CO -0.05 -0.31 -0.03 -0.69 0.00 0.00 0.00 175.10 174.01 1jhb s VAL 17 N -2.14 0.85 -0.07 2.92 1.01 -0.21 -0.25 120.40 122.52 1jhb s VAL 17 Ca 0.54 -0.41 -0.30 0.00 0.00 0.00 0.00 61.98 61.81 1jhb s VAL 17 Cb -0.10 -1.06 -0.03 0.00 0.00 0.00 0.00 36.38 35.20 1jhb s VAL 17 CO 0.22 0.14 1.12 -0.36 0.00 0.00 0.00 175.10 176.21 1jhb s PHE 18 N 1.75 3.34 0.32 5.22 0.08 -0.93 -0.52 117.98 127.23 1jhb s PHE 18 Ca 0.02 1.38 -0.02 0.00 0.12 0.00 0.00 56.93 58.43 1jhb s PHE 18 Cb -0.15 -3.32 -0.01 0.00 -0.57 0.00 0.00 43.02 38.97 1jhb s PHE 18 CO -0.07 -0.85 0.40 0.96 -0.10 0.00 0.00 175.22 175.56 1jhb s ILE 19 N 2.07 0.00 0.28 0.64 -5.25 -0.18 -2.05 121.20 116.72 1jhb s ILE 19 Ca 0.53 -1.69 0.12 0.00 -0.99 0.00 0.00 60.65 58.61 1jhb s ILE 19 Cb -0.22 -2.56 -0.05 0.00 2.95 0.00 0.00 42.46 42.58 1jhb s ILE 19 CO 0.21 0.00 -0.19 -1.59 -1.79 0.00 0.00 174.94 171.58 1jhb s LYS 20 N -3.34 1.67 -0.04 0.37 0.00 -1.26 -0.57 119.74 116.57 1jhb s LYS 20 Ca 0.32 -1.78 0.01 0.00 0.00 0.00 0.00 55.97 54.53 1jhb s LYS 20 Cb 0.01 -1.73 0.08 0.00 0.00 0.00 0.00 37.83 36.19 1jhb s LYS 20 CO 0.20 0.30 0.94 -0.35 0.00 0.00 0.00 175.35 176.44 1jhb n PRO 21 N -0.62 1.24 0.00 1.78 -0.04 -1.26 -4.51 135.00 131.59 1jhb n PRO 21 Ca -0.05 -0.34 0.00 0.00 -0.04 0.00 0.00 63.50 63.07 1jhb n PRO 21 Cb 0.60 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.77 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 0.23 0.00 -1.66 0.52 5.66 -1.26 -5.13 114.28 112.64 1jhb n THR 22 Ca 0.05 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.05 1jhb n THR 22 Cb 0.53 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.31 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 3.82 0.00 -0.02 0.00 0.13 -1.97 0.13 132.00 134.08 1jhb h PRO 24 Ca 0.00 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.08 1jhb h PRO 24 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 1jhb h PRO 24 CO 0.00 0.00 -0.18 1.88 -0.23 0.00 0.00 178.00 179.47 1jhb h TYR 25 N 0.00 0.23 -0.43 1.56 0.05 -1.94 -1.06 116.97 115.37 1jhb h TYR 25 Ca 0.00 -0.11 -0.03 0.00 0.05 0.00 0.00 58.73 58.64 1jhb h TYR 25 Cb 0.06 -0.03 -0.02 0.00 1.01 0.00 0.00 36.73 37.75 1jhb h TYR 25 CO 0.00 0.85 0.14 0.00 -1.05 0.00 0.00 178.16 178.10 1jhb h ARG 27 N 0.55 0.41 0.68 0.00 2.43 -0.88 0.23 114.38 117.80 1jhb h ARG 27 Ca 0.14 -0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.26 1jhb h ARG 27 Cb 0.25 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 1jhb h ARG 27 CO -0.01 0.27 -0.50 -0.09 -1.51 0.00 0.00 179.97 178.14 1jhb h ARG 28 N 0.43 -1.09 -0.87 0.20 9.65 -0.90 -2.45 114.38 119.34 1jhb h ARG 28 Ca 0.34 0.07 0.14 0.00 -1.10 0.00 0.00 59.98 59.43 1jhb h ARG 28 Cb 0.44 0.25 -0.07 0.00 -1.39 0.00 0.00 29.97 29.20 1jhb h ARG 28 CO -0.33 -0.73 0.57 0.00 2.80 0.00 0.00 179.97 182.28 1jhb h ALA 29 N -1.07 1.83 0.22 2.80 0.00 -0.54 0.47 119.26 122.97 1jhb h ALA 29 Ca -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1jhb h ALA 29 Cb 0.93 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 1jhb h ALA 29 CO 0.03 -0.06 -0.13 1.96 0.00 0.00 0.00 179.25 181.05 1jhb h GLN 30 N 0.69 -0.33 -0.22 0.00 4.20 -0.79 0.86 115.11 119.52 1jhb h GLN 30 Ca 0.43 0.02 -0.19 0.00 0.06 0.00 0.00 58.65 58.97 1jhb h GLN 30 Cb 0.68 0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.54 1jhb h GLN 30 CO -0.19 -0.22 -0.61 1.05 -0.67 0.00 0.00 178.83 178.18 1jhb h GLU 31 N -0.34 0.81 -0.08 1.46 4.11 -0.88 0.31 114.58 119.96 1jhb h GLU 31 Ca -0.02 -0.57 0.04 0.00 0.07 0.00 0.00 59.36 58.88 1jhb h GLU 31 Cb 0.29 0.09 -0.05 0.00 0.50 0.00 0.00 28.75 29.58 1jhb h GLU 31 CO 0.02 1.20 -0.22 0.82 0.07 0.00 0.00 179.01 180.90 1jhb h ILE 32 N 0.56 0.48 -0.08 -1.06 2.04 -0.90 0.64 117.51 119.20 1jhb h ILE 32 Ca -0.01 0.00 -0.13 0.00 1.00 0.00 0.00 64.86 65.72 1jhb h ILE 32 Cb 1.23 0.48 0.01 0.00 -0.74 0.00 0.00 36.82 37.80 1jhb h ILE 32 CO 0.13 0.00 -0.44 -0.07 0.00 0.00 0.00 178.15 177.77 1jhb h LEU 33 N -0.30 0.53 -2.08 1.44 3.38 -0.80 -2.99 115.31 114.50 1jhb h LEU 33 Ca 0.09 -0.66 0.10 0.00 0.09 0.00 0.00 57.88 57.50 1jhb h LEU 33 Cb 0.42 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1jhb h LEU 33 CO -0.26 1.10 0.28 0.28 0.09 0.00 0.00 178.44 179.94 1jhb h SER 34 N -0.01 0.00 1.33 -0.43 0.02 -0.75 -1.65 113.55 112.06 1jhb h SER 34 Ca -0.03 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 1jhb h SER 34 Cb 1.10 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.64 1jhb h SER 34 CO 0.09 0.00 0.00 1.56 -1.14 0.00 0.00 176.83 177.34 1jhb h GLN 35 N 0.00 0.00 -6.11 3.45 1.08 -0.71 -3.42 115.11 109.40 1jhb h GLN 35 Ca 0.16 0.00 -0.56 0.00 -1.45 0.00 0.00 58.65 56.80 1jhb h GLN 35 Cb 0.72 0.00 -0.05 0.00 -0.05 0.00 0.00 27.48 28.10 1jhb h GLN 35 CO -0.00 0.00 0.04 -0.51 -0.95 0.00 0.00 178.83 177.41 1jhb s LEU 36 N -6.10 4.40 -0.30 1.46 1.43 -0.62 -5.03 118.68 113.92 1jhb s LEU 36 Ca 0.03 1.22 -0.29 0.00 -1.03 0.00 0.00 54.13 54.06 1jhb s LEU 36 Cb 0.08 -3.02 -0.00 0.00 0.03 0.00 0.00 46.19 43.28 1jhb s LEU 36 CO 0.58 0.04 1.36 -2.16 0.23 0.00 0.00 176.35 176.40 1jhb s PRO 37 N 0.07 3.86 0.09 1.29 0.04 -1.26 -4.98 135.00 134.10 1jhb s PRO 37 Ca 0.34 1.28 0.05 0.00 0.04 0.00 0.00 61.00 62.71 1jhb s PRO 37 Cb -0.19 -3.92 -0.03 0.00 0.04 0.00 0.00 34.50 30.41 1jhb s PRO 37 CO 0.18 -1.19 -0.13 0.42 0.04 0.00 0.00 177.00 176.33 1jhb s ILE 38 N 4.60 1.08 -0.02 0.56 1.01 -1.26 -4.16 121.20 123.02 1jhb s ILE 38 Ca 0.59 -1.45 -0.35 0.00 0.00 0.00 0.00 60.65 59.44 1jhb s ILE 38 Cb -0.18 -1.20 -0.13 0.00 0.01 0.00 0.00 42.46 40.96 1jhb s ILE 38 CO 0.25 -0.35 1.75 0.29 0.00 0.00 0.00 174.94 176.88 1jhb n LYS 39 N 0.98 2.02 -1.99 2.79 4.76 0.14 -4.87 118.16 121.99 1jhb n LYS 39 Ca -0.19 0.74 -0.36 0.00 -2.87 0.00 0.00 58.31 55.63 1jhb n LYS 39 Cb 0.55 -2.53 0.03 0.00 -1.84 0.00 0.00 35.03 31.24 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 2.89 2.95 0.00 1.97 0.74 -1.26 -1.73 119.66 125.22 1jhb s GLN 40 Ca 0.89 1.77 0.00 0.00 0.05 0.00 0.00 55.36 58.06 1jhb s GLN 40 Cb -0.74 -1.93 0.00 0.00 1.10 0.00 0.00 33.01 31.44 1jhb s GLN 40 CO 0.49 -1.21 0.00 0.41 -0.55 0.00 0.00 175.29 174.43 1jhb n GLY 41 N 0.39 2.76 0.10 2.59 0.00 -1.26 -4.85 105.19 104.92 1jhb n GLY 41 Ca 0.13 -0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.99 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 0.27 -8.59 0.99 3.38 -1.70 -3.45 115.31 106.22 1jhb h LEU 42 Ca 0.00 -0.81 -0.59 0.00 0.09 0.00 0.00 57.88 56.58 1jhb h LEU 42 Cb 0.00 -0.08 -0.10 0.00 0.09 0.00 0.00 40.66 40.57 1jhb h LEU 42 CO 0.00 1.04 0.72 -0.22 0.09 0.00 0.00 178.44 180.08 1jhb s LEU 43 N -8.41 3.85 -0.20 1.67 1.98 -1.25 -0.37 118.68 115.94 1jhb s LEU 43 Ca -0.16 -0.01 -0.01 0.00 -2.89 0.00 0.00 54.13 51.07 1jhb s LEU 43 Cb 0.01 -3.10 0.05 0.00 0.66 0.00 0.00 46.19 43.81 1jhb s LEU 43 CO 0.76 -1.25 -0.02 -0.70 -1.89 0.00 0.00 176.35 173.25 1jhb s GLU 44 N 4.23 1.19 -0.64 1.98 2.12 0.18 -4.99 118.70 122.77 1jhb s GLU 44 Ca 0.38 -0.64 -0.25 0.00 0.36 0.00 0.00 54.97 54.81 1jhb s GLU 44 Cb -0.10 -2.24 0.04 0.00 0.26 0.00 0.00 34.13 32.10 1jhb s GLU 44 CO 0.24 -0.57 1.09 -0.06 -0.54 0.00 0.00 175.26 175.42 1jhb s PHE 45 N 1.64 2.58 -0.27 5.30 0.08 -1.26 -1.04 117.98 125.01 1jhb s PHE 45 Ca -0.02 -0.11 -0.11 0.00 0.12 0.00 0.00 56.93 56.81 1jhb s PHE 45 Cb -0.17 -4.37 -0.05 0.00 -0.57 0.00 0.00 43.02 37.86 1jhb s PHE 45 CO -0.07 -1.68 0.21 0.08 -0.10 0.00 0.00 175.22 173.65 1jhb s VAL 46 N 4.66 5.30 -0.05 -0.44 1.01 0.32 -4.96 120.40 126.24 1jhb s VAL 46 Ca 0.31 0.23 -0.19 0.00 0.00 0.00 0.00 61.98 62.33 1jhb s VAL 46 Cb -0.12 -3.55 -0.05 0.00 0.00 0.00 0.00 36.38 32.67 1jhb s VAL 46 CO 0.16 0.26 0.52 -0.62 0.00 0.00 0.00 175.10 175.43 1jhb s ASP 47 N 1.57 6.83 0.05 3.32 -1.08 -1.26 -1.00 116.67 125.10 1jhb s ASP 47 Ca 0.08 0.99 0.25 0.00 -0.52 0.00 0.00 52.55 53.36 1jhb s ASP 47 Cb -0.15 -2.32 0.52 0.00 -1.46 0.00 0.00 42.92 39.51 1jhb s ASP 47 CO 0.09 0.09 1.43 2.30 0.52 0.00 0.00 175.17 179.61 1jhb n ILE 48 N 2.98 0.15 -1.07 4.11 -5.35 0.26 -4.42 119.36 116.02 1jhb n ILE 48 Ca -0.08 -0.11 0.00 0.00 -0.27 0.00 0.00 62.75 62.29 1jhb n ILE 48 Cb 0.51 0.01 0.00 0.00 -1.74 0.00 0.00 39.64 38.42 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 -1.76 0.00 0.30 7.28 5.66 -1.26 -2.43 114.28 122.07 1jhb n THR 49 Ca 0.05 0.00 0.18 0.00 -3.05 0.00 0.00 64.05 61.23 1jhb n THR 49 Cb 0.38 1.58 0.92 0.00 -1.55 0.00 0.00 70.33 71.66 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 1.37 -2.35 1.79 0.00 -1.92 -3.35 119.26 114.80 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 0.65 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.44 1jhb h ALA 50 CO 0.00 -0.26 0.00 0.25 0.00 0.00 0.00 179.25 179.24 1jhb n THR 51 N -3.12 0.00 -2.45 0.00 -2.24 -1.26 -5.18 114.28 100.03 1jhb n THR 51 Ca -0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.77 1jhb n THR 51 Cb 0.31 -0.53 0.00 0.00 -2.10 0.00 0.00 70.33 68.01 1jhb n THR 51 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1jhb n ASN 52 N -1.33 0.00 0.00 3.42 2.85 -1.26 -5.02 115.26 113.93 1jhb n ASN 52 Ca 0.00 -0.31 0.00 0.00 -0.11 0.00 0.00 54.58 54.16 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 0.05 1.20 8.25 -1.26 -4.35 115.22 119.11 1jhb n HIS 53 Ca 0.00 0.00 -0.11 0.00 -0.26 0.00 0.00 57.72 57.35 1jhb n HIS 53 Cb 0.00 -1.42 -0.07 0.00 1.12 0.00 0.00 29.99 29.62 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 -0.89 1.59 1.03 -1.87 0.21 112.91 112.98 1jhb h THR 54 Ca 0.00 0.00 0.08 0.00 -0.01 0.00 0.00 66.41 66.48 1jhb h THR 54 Cb 0.64 0.00 -0.07 0.00 -1.07 0.00 0.00 68.15 67.65 1jhb h THR 54 CO 0.00 0.00 0.54 0.78 -0.01 0.00 0.00 175.52 176.83 1jhb h ASN 55 N -0.47 0.83 -0.23 0.00 2.35 -1.91 0.21 115.58 116.36 1jhb h ASN 55 Ca 0.00 0.03 0.03 0.00 -0.55 0.00 0.00 56.30 55.82 1jhb h ASN 55 Cb 0.49 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.69 1jhb h ASN 55 CO -0.22 0.50 0.03 -0.08 -1.65 0.00 0.00 177.43 176.01 1jhb h GLU 56 N 0.95 0.11 -0.97 0.81 4.22 -1.82 0.18 114.58 118.06 1jhb h GLU 56 Ca 0.41 -0.01 0.04 0.00 0.08 0.00 0.00 59.36 59.88 1jhb h GLU 56 Cb 0.27 -0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.44 1jhb h GLU 56 CO -0.21 0.07 0.64 0.82 -2.18 0.00 0.00 179.01 178.15 1jhb h ILE 57 N 0.11 1.15 0.25 2.32 2.04 0.29 -2.84 117.51 120.84 1jhb h ILE 57 Ca 0.11 -0.41 -0.34 0.00 1.00 0.00 0.00 64.86 65.21 1jhb h ILE 57 Cb 0.11 -0.16 0.04 0.00 -0.74 0.00 0.00 36.82 36.07 1jhb h ILE 57 CO -0.15 0.22 -1.49 1.56 0.00 0.00 0.00 178.15 178.28 1jhb h GLN 58 N 1.21 0.54 0.26 2.37 1.08 0.25 0.44 115.11 121.25 1jhb h GLN 58 Ca 0.39 -0.92 -0.00 0.00 -1.45 0.00 0.00 58.65 56.68 1jhb h GLN 58 Cb 0.04 0.34 -0.01 0.00 -0.05 0.00 0.00 27.48 27.80 1jhb h GLN 58 CO -0.13 1.44 -0.21 0.22 -0.95 0.00 0.00 178.83 179.20 1jhb h ASP 59 N 0.14 -0.55 -0.38 1.46 1.82 -1.00 -1.34 116.42 116.56 1jhb h ASP 59 Ca -0.26 0.05 0.07 0.00 -0.39 0.00 0.00 57.03 56.49 1jhb h ASP 59 Cb 2.16 0.18 -0.07 0.00 0.68 0.00 0.00 39.33 42.29 1jhb h ASP 59 CO 0.27 -0.32 -0.04 0.22 -1.61 0.00 0.00 179.24 177.76 1jhb h TYR 60 N -0.49 -0.10 -0.26 0.28 5.03 -1.51 -1.73 116.97 118.20 1jhb h TYR 60 Ca -0.01 0.03 0.07 0.00 2.58 0.00 0.00 58.73 61.40 1jhb h TYR 60 Cb 0.43 0.10 -0.01 0.00 1.55 0.00 0.00 36.73 38.81 1jhb h TYR 60 CO -0.13 -0.11 0.19 -0.07 -1.32 0.00 0.00 178.16 176.72 1jhb h LEU 61 N 0.05 0.00 1.00 2.82 3.38 -0.31 0.14 115.31 122.40 1jhb h LEU 61 Ca 0.18 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.11 1jhb h LEU 61 Cb 0.27 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.03 1jhb h LEU 61 CO -0.35 0.00 -0.48 -0.61 0.09 0.00 0.00 178.44 177.09 1jhb h GLN 62 N 0.00 -1.30 -0.58 1.13 4.15 -0.31 -0.67 115.11 117.53 1jhb h GLN 62 Ca 0.12 0.09 -0.03 0.00 0.77 0.00 0.00 58.65 59.60 1jhb h GLN 62 Cb 0.51 0.30 -0.03 0.00 0.21 0.00 0.00 27.48 28.47 1jhb h GLN 62 CO -0.00 -0.87 0.25 0.37 -1.93 0.00 0.00 178.83 176.66 1jhb h GLN 63 N -1.35 0.82 0.00 1.69 5.75 -1.19 0.19 115.11 121.03 1jhb h GLN 63 Ca -0.14 -0.11 -0.00 0.00 -0.15 0.00 0.00 58.65 58.25 1jhb h GLN 63 Cb 1.04 -0.15 -0.00 0.00 1.07 0.00 0.00 27.48 29.43 1jhb h GLN 63 CO 0.22 0.66 -0.00 1.25 -2.65 0.00 0.00 178.83 178.31 1jhb h LEU 64 N 0.82 0.00 0.00 -2.39 5.85 -0.78 -3.43 115.31 115.39 1jhb h LEU 64 Ca 0.20 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.92 1jhb h LEU 64 Cb 0.12 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.15 1jhb h LEU 64 CO -0.02 0.00 0.00 0.35 -0.34 0.00 0.00 178.44 178.43 1jhb n THR 65 N -3.10 0.00 0.00 1.05 -2.24 -0.26 -4.97 114.28 104.76 1jhb n THR 65 Ca 0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.80 1jhb n THR 65 Cb 0.43 -0.49 0.00 0.00 -2.10 0.00 0.00 70.33 68.17 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 3.05 0.00 3.25 3.38 0.00 0.58 -5.03 105.19 110.42 1jhb n GLY 66 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.76 -2.27 4.61 0.00 -1.25 -4.99 121.76 117.10 1jhb s ALA 67 Ca 0.00 0.17 0.24 0.00 0.00 0.00 0.00 51.96 52.37 1jhb s ALA 67 Cb 0.00 0.22 0.26 0.00 0.00 0.00 0.00 23.12 23.60 1jhb s ALA 67 CO 0.00 -0.35 1.27 2.89 0.00 0.00 0.00 175.76 179.57 1jhb n ARG 68 N 0.87 1.47 -2.25 0.00 1.85 -1.26 -3.41 116.66 113.93 1jhb n ARG 68 Ca -0.20 -1.15 -0.40 0.00 -1.00 0.00 0.00 57.85 55.11 1jhb n ARG 68 Cb 0.58 -1.48 -0.02 0.00 -1.05 0.00 0.00 32.46 30.49 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 -2.32 3.02 0.21 8.89 -4.23 -1.26 -4.88 115.64 115.06 1jhb s THR 69 Ca 0.24 0.95 0.05 0.00 -1.18 0.00 0.00 61.69 61.74 1jhb s THR 69 Cb 0.19 -3.58 -0.03 0.00 1.34 0.00 0.00 72.50 70.42 1jhb s THR 69 CO 0.47 0.17 0.27 0.68 -0.54 0.00 0.00 174.62 175.67 1jhb s VAL 70 N -1.26 4.98 0.93 2.29 -7.23 -1.26 -4.47 120.40 114.39 1jhb s VAL 70 Ca 0.52 -1.01 -0.11 0.00 -1.81 0.00 0.00 61.98 59.57 1jhb s VAL 70 Cb -0.35 -3.64 0.15 0.00 0.56 0.00 0.00 36.38 33.10 1jhb s VAL 70 CO 0.45 -0.23 1.12 -2.16 -0.31 0.00 0.00 175.10 173.96 1jhb s PRO 71 N -3.61 0.92 -0.34 4.82 0.04 -1.26 -4.78 135.00 130.78 1jhb s PRO 71 Ca 0.33 1.33 -0.00 0.00 0.04 0.00 0.00 61.00 62.70 1jhb s PRO 71 Cb -0.09 -1.73 0.11 0.00 0.04 0.00 0.00 34.50 32.82 1jhb s PRO 71 CO 0.27 -2.63 0.13 1.03 0.04 0.00 0.00 177.00 175.84 1jhb s ARG 72 N -4.68 0.79 -0.14 4.56 0.52 -0.87 -4.32 118.95 114.81 1jhb s ARG 72 Ca 0.66 -1.24 -0.29 0.00 -0.52 0.00 0.00 55.73 54.33 1jhb s ARG 72 Cb -0.22 -1.99 -0.02 0.00 0.52 0.00 0.00 34.95 33.24 1jhb s ARG 72 CO 0.59 -1.03 1.26 0.08 0.02 0.00 0.00 175.30 176.22 1jhb s VAL 73 N 1.37 4.25 -0.59 3.52 1.01 -1.17 -2.18 120.40 126.61 1jhb s VAL 73 Ca 0.12 1.53 -0.12 0.00 0.00 0.00 0.00 61.98 63.51 1jhb s VAL 73 Cb -0.19 -3.99 0.15 0.00 0.00 0.00 0.00 36.38 32.36 1jhb s VAL 73 CO -0.19 -0.11 0.50 -0.36 0.00 0.00 0.00 175.10 174.93 1jhb s PHE 74 N 3.29 3.46 -0.33 5.22 0.40 0.65 -1.28 117.98 129.39 1jhb s PHE 74 Ca 0.55 -1.84 -0.26 0.00 -0.60 0.00 0.00 56.93 54.79 1jhb s PHE 74 Cb -0.23 -3.63 0.01 0.00 0.51 0.00 0.00 43.02 39.69 1jhb s PHE 74 CO 0.16 -0.98 0.92 0.42 0.70 0.00 0.00 175.22 176.44 1jhb s ILE 75 N 0.98 4.64 -0.17 0.64 1.09 -1.15 -0.70 121.20 126.54 1jhb s ILE 75 Ca 0.09 1.35 -0.07 0.00 -1.10 0.00 0.00 60.65 60.92 1jhb s ILE 75 Cb -0.23 -4.29 0.01 0.00 -1.06 0.00 0.00 42.46 36.89 1jhb s ILE 75 CO -0.02 -0.41 0.13 0.61 -0.10 0.00 0.00 174.94 175.15 1jhb n GLY 76 N 4.16 -1.15 3.68 6.18 0.00 0.35 -2.51 105.19 115.90 1jhb n GLY 76 Ca 0.07 0.36 0.00 0.00 0.00 0.00 0.00 46.02 46.45 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 0.84 0.00 -3.16 1.61 5.02 -0.98 -4.69 118.16 116.80 1jhb n LYS 77 Ca -0.00 0.00 -0.18 0.00 -2.02 0.00 0.00 58.31 56.10 1jhb n LYS 77 Cb 0.40 -1.32 0.01 0.00 -0.02 0.00 0.00 35.03 34.09 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 -0.60 5.77 -0.14 4.39 2.15 -1.04 -5.07 116.67 122.13 1jhb s ASP 78 Ca 0.00 -0.25 0.03 0.00 0.43 0.00 0.00 52.55 52.75 1jhb s ASP 78 Cb 0.00 -0.96 0.01 0.00 -0.30 0.00 0.00 42.92 41.67 1jhb s ASP 78 CO 0.00 -0.65 -0.22 0.00 -0.17 0.00 0.00 175.17 174.13 1jhb h ILE 80 N 5.82 0.50 0.00 0.00 -0.00 -1.52 -3.49 117.51 118.82 1jhb h ILE 80 Ca -0.31 -1.78 0.00 0.00 -0.00 0.00 0.00 64.86 62.77 1jhb h ILE 80 Cb 1.19 2.13 0.00 0.00 -0.00 0.00 0.00 36.82 40.15 1jhb h ILE 80 CO 0.54 0.29 0.00 0.61 -0.00 0.00 0.00 178.15 179.59 1jhb n GLY 81 N 1.23 1.66 0.00 0.16 0.00 -1.26 -4.89 105.19 102.09 1jhb n GLY 81 Ca -0.00 -1.89 0.00 0.00 0.00 0.00 0.00 46.02 44.13 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 -1.99 -0.15 1.33 -0.02 0.00 -1.26 -3.02 105.19 100.09 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 -0.31 -0.14 0.00 0.02 -1.97 0.06 113.55 111.20 1jhb h SER 84 Ca 0.00 0.11 -0.13 0.00 -0.84 0.00 0.00 61.79 60.93 1jhb h SER 84 Cb 0.00 0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.75 1jhb h SER 84 CO 0.00 -0.11 -0.35 0.44 -1.14 0.00 0.00 176.83 175.67 1jhb h ASP 85 N 0.02 0.68 -0.50 3.07 5.19 -1.94 -2.07 116.42 120.86 1jhb h ASP 85 Ca 0.18 -0.29 -0.12 0.00 -0.62 0.00 0.00 57.03 56.19 1jhb h ASP 85 Cb 0.27 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 39.58 1jhb h ASP 85 CO -0.37 0.97 -0.15 0.25 -3.12 0.00 0.00 179.24 176.83 1jhb h LEU 86 N 0.55 0.99 -0.43 1.55 7.12 -1.63 -2.05 115.31 121.41 1jhb h LEU 86 Ca 0.06 -0.37 -0.02 0.00 0.13 0.00 0.00 57.88 57.67 1jhb h LEU 86 Cb 0.86 -0.27 -0.02 0.00 -0.53 0.00 0.00 40.66 40.70 1jhb h LEU 86 CO 0.07 1.14 0.19 0.58 -0.13 0.00 0.00 178.44 180.29 1jhb h VAL 87 N 0.84 1.19 -0.49 1.05 2.07 -0.70 -0.61 116.25 119.60 1jhb h VAL 87 Ca 0.12 -0.57 0.08 0.00 0.82 0.00 0.00 66.70 67.15 1jhb h VAL 87 Cb 0.72 0.77 -0.06 0.00 -1.52 0.00 0.00 31.29 31.19 1jhb h VAL 87 CO 0.05 0.21 0.12 0.77 0.02 0.00 0.00 177.57 178.75 1jhb h SER 88 N 0.55 0.05 -0.73 0.57 4.64 -1.25 0.10 113.55 117.49 1jhb h SER 88 Ca 0.15 0.08 0.10 0.00 -0.47 0.00 0.00 61.79 61.65 1jhb h SER 88 Cb 0.16 0.10 -0.08 0.00 -0.31 0.00 0.00 62.40 62.27 1jhb h SER 88 CO -0.01 0.06 0.36 -0.07 -0.87 0.00 0.00 176.83 176.29 1jhb h LEU 89 N 0.26 0.45 0.49 5.97 4.07 -0.78 0.20 115.31 125.98 1jhb h LEU 89 Ca 0.24 0.07 -0.02 0.00 0.08 0.00 0.00 57.88 58.25 1jhb h LEU 89 Cb 0.31 -0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.05 1jhb h LEU 89 CO -0.30 0.24 -0.23 -0.61 -1.08 0.00 0.00 178.44 176.46 1jhb h GLN 90 N 0.59 -0.63 -0.06 1.13 4.15 -0.08 0.25 115.11 120.45 1jhb h GLN 90 Ca 0.37 0.04 -0.17 0.00 0.77 0.00 0.00 58.65 59.66 1jhb h GLN 90 Cb 0.43 0.14 0.01 0.00 0.21 0.00 0.00 27.48 28.27 1jhb h GLN 90 CO -0.29 -0.40 -0.63 0.37 -1.93 0.00 0.00 178.83 175.94 1jhb h GLN 91 N -0.69 0.54 0.00 1.69 -0.00 -0.30 -2.13 115.11 114.21 1jhb h GLN 91 Ca -0.07 -0.49 0.00 0.00 -0.00 0.00 0.00 58.65 58.09 1jhb h GLN 91 Cb 0.52 0.12 0.00 0.00 0.00 0.00 0.00 27.48 28.12 1jhb h GLN 91 CO 0.11 1.12 0.00 0.43 0.00 0.00 0.00 178.83 180.49 1jhb n SER 92 N -4.15 0.70 0.00 -0.69 7.64 0.66 -4.92 113.62 112.87 1jhb n SER 92 Ca -0.09 0.63 0.00 0.00 1.01 0.00 0.00 58.87 60.42 1jhb n SER 92 Cb 0.67 -0.80 0.00 0.00 -1.01 0.00 0.00 64.21 63.08 1jhb n SER 92 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1jhb n GLY 93 N 0.45 0.81 0.23 0.23 0.00 -0.71 -4.94 105.19 101.26 1jhb n GLY 93 Ca 0.03 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.21 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 3.02 0.00 -0.52 1.61 4.81 -0.86 -1.94 114.58 120.70 1jhb h GLU 94 Ca 0.00 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 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 0.00 0.21 1.25 -0.73 0.00 0.00 179.01 179.74 1jhb h LEU 95 N 0.00 0.71 -0.51 1.64 6.46 -1.03 -0.51 115.31 122.07 1jhb h LEU 95 Ca 0.00 -0.17 -0.01 0.00 -0.12 0.00 0.00 57.88 57.59 1jhb h LEU 95 Cb 0.28 -0.18 -0.02 0.00 -0.73 0.00 0.00 40.66 40.01 1jhb h LEU 95 CO 0.00 0.68 0.29 -0.07 -0.62 0.00 0.00 178.44 178.73 1jhb h LEU 96 N 0.70 0.62 0.37 2.25 4.07 -1.57 0.19 115.31 121.94 1jhb h LEU 96 Ca 0.17 -0.07 -0.01 0.00 0.08 0.00 0.00 57.88 58.05 1jhb h LEU 96 Cb 0.19 -0.16 -0.00 0.00 1.08 0.00 0.00 40.66 41.77 1jhb h LEU 96 CO -0.01 0.51 -0.21 0.74 -1.08 0.00 0.00 178.44 178.39 1jhb h THR 97 N 0.67 0.57 -0.72 0.22 2.02 -1.52 -0.44 112.91 113.71 1jhb h THR 97 Ca 0.18 0.00 0.12 0.00 0.77 0.00 0.00 66.41 67.48 1jhb h THR 97 Cb 0.02 0.57 -0.09 0.00 -1.74 0.00 0.00 68.15 66.91 1jhb h THR 97 CO -0.03 0.00 0.29 -0.09 0.37 0.00 0.00 175.52 176.06 1jhb h ARG 98 N -0.54 0.45 0.04 6.66 2.43 -0.64 0.78 114.38 123.56 1jhb h ARG 98 Ca -0.04 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.10 1jhb h ARG 98 Cb 0.43 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.88 1jhb h ARG 98 CO 0.06 0.30 -0.02 -0.07 -1.51 0.00 0.00 179.97 178.72 1jhb h LEU 99 N 0.46 -0.05 -1.02 3.80 3.38 -0.49 -3.17 115.31 118.21 1jhb h LEU 99 Ca 0.38 -0.25 -0.05 0.00 0.09 0.00 0.00 57.88 58.05 1jhb h LEU 99 Cb 0.54 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.29 1jhb h LEU 99 CO -0.36 0.23 -0.22 0.50 0.09 0.00 0.00 178.44 178.68 1jhb h LYS 100 N -0.33 0.00 -0.86 1.13 3.64 -0.50 0.18 116.57 119.83 1jhb h LYS 100 Ca -0.01 0.00 0.25 0.00 -1.27 0.00 0.00 60.65 59.62 1jhb h LYS 100 Cb 0.30 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.09 1jhb h LYS 100 CO 0.01 0.22 0.66 0.37 -2.27 0.00 0.00 179.45 178.44 1jhb h GLN 101 N 0.00 0.00 -0.34 1.90 5.75 -0.84 0.14 115.11 121.73 1jhb h GLN 101 Ca -0.00 0.00 -0.13 0.00 -0.15 0.00 0.00 58.65 58.36 1jhb h GLN 101 Cb 0.78 0.00 -0.08 0.00 1.07 0.00 0.00 27.48 29.25 1jhb h GLN 101 CO 0.03 0.00 -0.03 0.44 -2.65 0.00 0.00 178.83 176.62 1jhb n ILE 102 N -4.12 2.48 -1.30 2.39 -5.35 0.02 -4.98 119.36 108.50 1jhb n ILE 102 Ca 0.18 -2.46 -0.10 0.00 -0.27 0.00 0.00 62.75 60.10 1jhb n ILE 102 Cb 0.97 -0.30 -0.04 0.00 -1.74 0.00 0.00 39.64 38.52 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 -0.96 1.15 0.15 3.28 0.00 0.04 -4.85 105.19 104.00 1jhb n GLY 103 Ca 0.30 -0.46 -0.08 0.00 0.00 0.00 0.00 46.02 45.78 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 0.00 -0.27 -2.69 4.61 0.00 -1.67 -3.44 119.26 115.80 1jhb h ALA 104 Ca -0.21 -0.16 -0.53 0.00 0.00 0.00 0.00 54.91 54.01 1jhb h ALA 104 Cb 0.72 0.11 0.05 0.00 0.00 0.00 0.00 17.79 18.66 1jhb h ALA 104 CO 0.31 -0.30 0.78 -0.51 0.00 0.00 0.00 179.25 179.53 1jhb s LEU 105 N -8.90 4.38 0.00 0.00 1.43 -1.26 0.23 118.68 114.56 1jhb s LEU 105 Ca -0.09 2.61 0.23 0.00 -1.03 0.00 0.00 54.13 55.85 1jhb s LEU 105 Cb 0.00 -3.61 0.18 0.00 0.03 0.00 0.00 46.19 42.79 1jhb s LEU 105 CO 0.32 -0.72 1.22 1.67 0.23 0.00 0.00 176.35 179.06