#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 0.58 0.13 0.00 10.64 -1.26 -2.82 117.38 124.65 1jhb n GLN 3 Ca 0.00 -0.24 0.00 0.00 -1.83 0.00 0.00 57.00 54.93 1jhb n GLN 3 Cb 0.00 -1.56 0.00 0.00 -0.86 0.00 0.00 30.24 27.82 1jhb n GLN 3 CO 0.00 0.00 0.00 -1.91 -1.83 0.00 0.00 177.06 173.32 1jhb n GLU 4 N 2.50 0.00 -0.30 2.61 2.13 -1.26 -4.79 120.64 121.53 1jhb n GLU 4 Ca 0.10 0.00 -0.02 0.00 0.66 0.00 0.00 57.16 57.90 1jhb n GLU 4 Cb 0.27 0.00 0.15 0.00 0.27 0.00 0.00 31.44 32.13 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 1.14 0.41 4.31 3.57 -1.96 0.79 116.94 125.20 1jhb h PHE 5 Ca 0.00 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.48 1jhb h PHE 5 Cb 0.00 -0.37 0.00 0.00 2.79 0.00 0.00 35.95 38.37 1jhb h PHE 5 CO 0.00 0.76 -0.20 0.28 -2.23 0.00 0.00 178.31 176.92 1jhb h VAL 6 N 1.19 0.00 -0.57 1.41 2.07 -1.89 -3.32 116.25 115.15 1jhb h VAL 6 Ca 0.31 -0.31 -0.01 0.00 0.82 0.00 0.00 66.70 67.50 1jhb h VAL 6 Cb -0.04 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 29.70 1jhb h VAL 6 CO -0.06 0.00 0.30 -1.13 0.02 0.00 0.00 177.57 176.70 1jhb h ASN 7 N -0.86 0.72 1.16 0.57 -0.73 -1.59 -1.69 115.58 113.16 1jhb h ASN 7 Ca -0.06 -0.11 0.00 0.00 1.87 0.00 0.00 56.30 58.01 1jhb h ASN 7 Cb 0.42 -0.18 0.00 0.00 0.27 0.00 0.00 38.32 38.83 1jhb h ASN 7 CO 0.09 0.62 0.00 0.00 -0.37 0.00 0.00 177.43 177.77 1jhb h LYS 9 N 0.00 0.76 -5.94 0.00 1.79 -1.40 -3.43 116.57 108.34 1jhb h LYS 9 Ca 0.00 -0.52 -0.57 0.00 -2.18 0.00 0.00 60.65 57.38 1jhb h LYS 9 Cb 0.58 0.08 -0.07 0.00 -1.58 0.00 0.00 32.23 31.24 1jhb h LYS 9 CO 0.00 1.14 0.22 0.42 -1.08 0.00 0.00 179.45 180.15 1jhb s ILE 10 N -3.97 4.97 0.29 1.86 1.09 -1.23 -4.94 121.20 119.28 1jhb s ILE 10 Ca -0.09 1.48 0.07 0.00 -1.10 0.00 0.00 60.65 61.01 1jhb s ILE 10 Cb 0.10 -4.07 -0.03 0.00 -1.06 0.00 0.00 42.46 37.40 1jhb s ILE 10 CO 0.88 0.14 0.22 -1.10 -0.10 0.00 0.00 174.94 174.97 1jhb s GLN 11 N 1.52 2.76 -1.12 2.79 1.11 -1.26 -4.74 119.66 120.73 1jhb s GLN 11 Ca 0.37 -1.21 -0.24 0.00 0.01 0.00 0.00 55.36 54.29 1jhb s GLN 11 Cb -0.17 -2.47 -0.13 0.00 -1.01 0.00 0.00 33.01 29.22 1jhb s GLN 11 CO 0.15 0.26 1.97 -0.35 0.01 0.00 0.00 175.29 177.32 1jhb n PRO 12 N -1.23 1.24 0.00 2.91 -0.04 -1.26 -2.05 135.00 134.57 1jhb n PRO 12 Ca -0.05 -2.24 0.00 0.00 -0.04 0.00 0.00 63.50 61.17 1jhb n PRO 12 Cb 0.59 -3.71 0.00 0.00 -0.04 0.00 0.00 33.50 30.34 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 5.76 0.09 3.66 0.55 0.00 -1.26 -4.95 105.19 109.05 1jhb n GLY 13 Ca 0.44 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.23 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 2.37 -0.85 1.61 2.20 -0.97 -4.91 119.74 119.19 1jhb s LYS 14 Ca 0.00 -1.33 0.00 0.00 -0.36 0.00 0.00 55.97 54.29 1jhb s LYS 14 Cb 0.00 -2.23 0.21 0.00 -1.51 0.00 0.00 37.83 34.30 1jhb s LYS 14 CO 0.00 0.38 0.73 0.28 -0.36 0.00 0.00 175.35 176.39 1jhb n VAL 15 N -0.78 2.72 -3.03 4.02 0.31 0.35 -0.82 118.33 121.10 1jhb n VAL 15 Ca -0.07 -5.08 -0.34 0.00 -0.01 0.00 0.00 64.34 58.83 1jhb n VAL 15 Cb 0.58 -2.31 -0.06 0.00 -0.91 0.00 0.00 33.84 31.13 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 -1.50 4.54 -0.16 2.52 1.01 -0.19 -1.10 120.40 125.53 1jhb s VAL 16 Ca 0.28 1.25 -0.02 0.00 0.00 0.00 0.00 61.98 63.49 1jhb s VAL 16 Cb -0.05 -3.74 0.05 0.00 0.00 0.00 0.00 36.38 32.64 1jhb s VAL 16 CO -0.13 -0.04 0.02 -0.69 0.00 0.00 0.00 175.10 174.25 1jhb s VAL 17 N -1.83 0.58 -0.05 2.92 1.01 0.13 -0.08 120.40 123.08 1jhb s VAL 17 Ca 0.51 -0.42 -0.30 0.00 0.00 0.00 0.00 61.98 61.78 1jhb s VAL 17 Cb -0.13 -0.96 -0.03 0.00 0.00 0.00 0.00 36.38 35.26 1jhb s VAL 17 CO 0.19 -0.06 1.15 -0.36 0.00 0.00 0.00 175.10 176.01 1jhb s PHE 18 N 1.85 3.32 0.18 5.22 0.08 -0.83 -0.31 117.98 127.49 1jhb s PHE 18 Ca 0.01 1.34 -0.02 0.00 0.12 0.00 0.00 56.93 58.37 1jhb s PHE 18 Cb -0.16 -3.35 -0.04 0.00 -0.57 0.00 0.00 43.02 38.90 1jhb s PHE 18 CO -0.07 -1.00 0.13 0.96 -0.10 0.00 0.00 175.22 175.14 1jhb s ILE 19 N 1.93 0.04 0.11 0.64 -4.36 -0.25 -1.47 121.20 117.84 1jhb s ILE 19 Ca 0.54 -1.90 0.09 0.00 -0.26 0.00 0.00 60.65 59.13 1jhb s ILE 19 Cb -0.24 -2.29 -0.04 0.00 1.25 0.00 0.00 42.46 41.14 1jhb s ILE 19 CO 0.23 -0.18 -0.21 -1.59 0.24 0.00 0.00 174.94 173.43 1jhb s LYS 20 N -4.10 1.68 0.00 0.37 -2.85 -1.26 -0.74 119.74 112.84 1jhb s LYS 20 Ca 0.32 -1.22 0.14 0.00 -1.00 0.00 0.00 55.97 54.21 1jhb s LYS 20 Cb 0.07 -2.05 0.85 0.00 -2.06 0.00 0.00 37.83 34.64 1jhb s LYS 20 CO 0.08 0.48 1.45 -0.35 0.10 0.00 0.00 175.35 177.10 1jhb n PRO 21 N 0.90 0.86 0.00 1.78 -0.04 -1.26 -3.92 135.00 133.32 1jhb n PRO 21 Ca -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 1jhb n PRO 21 Cb 0.53 -1.26 0.00 0.00 -0.04 0.00 0.00 33.50 32.73 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 -0.76 0.00 -2.21 0.52 -2.24 -1.26 -4.92 114.28 103.41 1jhb n THR 22 Ca 0.11 -0.11 -0.42 0.00 -2.27 0.00 0.00 64.05 61.36 1jhb n THR 22 Cb 0.05 0.56 -0.03 0.00 -2.10 0.00 0.00 70.33 68.81 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 6.04 0.00 -0.07 0.00 0.13 -1.93 -2.21 132.00 133.96 1jhb h PRO 24 Ca -0.43 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.52 1jhb h PRO 24 Cb 1.21 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.35 1jhb h PRO 24 CO 0.81 0.03 -0.62 1.88 -0.23 0.00 0.00 178.00 179.87 1jhb h TYR 25 N 0.00 0.76 -0.41 1.56 0.05 -1.93 -1.15 116.97 115.85 1jhb h TYR 25 Ca -0.00 -0.37 -0.02 0.00 0.05 0.00 0.00 58.73 58.40 1jhb h TYR 25 Cb 0.27 -0.11 -0.02 0.00 1.01 0.00 0.00 36.73 37.88 1jhb h TYR 25 CO 0.00 1.17 0.19 0.00 -1.05 0.00 0.00 178.16 178.47 1jhb h ARG 27 N 0.52 0.49 0.31 0.00 2.43 -1.31 0.32 114.38 117.14 1jhb h ARG 27 Ca 0.14 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.28 1jhb h ARG 27 Cb 0.14 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.55 1jhb h ARG 27 CO -0.02 0.32 -0.41 -0.09 -1.51 0.00 0.00 179.97 178.26 1jhb h ARG 28 N 0.51 -0.75 -0.72 0.20 9.65 -0.97 -2.01 114.38 120.29 1jhb h ARG 28 Ca 0.32 0.05 0.16 0.00 -1.10 0.00 0.00 59.98 59.41 1jhb h ARG 28 Cb 0.35 0.17 -0.04 0.00 -1.39 0.00 0.00 29.97 29.06 1jhb h ARG 28 CO -0.27 -0.50 0.49 0.00 2.80 0.00 0.00 179.97 182.49 1jhb h ALA 29 N -0.39 2.27 -0.31 2.80 0.00 -0.51 0.14 119.26 123.26 1jhb h ALA 29 Ca -0.02 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.74 1jhb h ALA 29 Cb 0.73 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1jhb h ALA 29 CO -0.12 -0.47 -0.39 1.96 0.00 0.00 0.00 179.25 180.23 1jhb h GLN 30 N 0.28 0.73 -0.01 0.00 4.20 -0.37 0.24 115.11 120.17 1jhb h GLN 30 Ca 0.35 -0.37 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 1jhb h GLN 30 Cb 0.97 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.76 1jhb h GLN 30 CO -0.09 0.99 -0.06 1.05 -0.67 0.00 0.00 178.83 180.06 1jhb h GLU 31 N 0.60 0.06 -0.38 1.46 4.11 -0.57 -0.34 114.58 119.53 1jhb h GLU 31 Ca 0.05 -0.05 0.08 0.00 0.07 0.00 0.00 59.36 59.51 1jhb h GLU 31 Cb 0.93 0.01 -0.09 0.00 0.50 0.00 0.00 28.75 30.11 1jhb h GLU 31 CO 0.09 0.72 -0.27 0.82 0.07 0.00 0.00 179.01 180.43 1jhb h ILE 32 N -0.58 0.31 0.08 -1.06 2.04 -0.75 0.21 117.51 117.75 1jhb h ILE 32 Ca -0.00 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.74 1jhb h ILE 32 Cb 0.73 0.31 0.01 0.00 -0.74 0.00 0.00 36.82 37.13 1jhb h ILE 32 CO 0.01 0.00 -0.51 -0.07 0.00 0.00 0.00 178.15 177.58 1jhb h LEU 33 N -0.21 0.31 0.00 1.44 3.38 -0.64 -3.29 115.31 116.30 1jhb h LEU 33 Ca 0.18 -0.95 0.00 0.00 0.09 0.00 0.00 57.88 57.20 1jhb h LEU 33 Cb 0.50 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.15 1jhb h LEU 33 CO -0.50 1.23 0.00 -0.24 0.09 0.00 0.00 178.44 179.02 1jhb n SER 34 N -4.31 0.00 0.06 -0.43 2.88 -0.14 -2.67 113.62 109.02 1jhb n SER 34 Ca -0.12 -1.20 0.13 0.00 -1.33 0.00 0.00 58.87 56.35 1jhb n SER 34 Cb 0.69 0.00 0.49 0.00 -0.75 0.00 0.00 64.21 64.64 1jhb n SER 34 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jhb n GLN 35 N -0.69 0.15 -4.42 -1.46 1.13 0.69 -4.97 117.38 107.81 1jhb n GLN 35 Ca 0.07 0.14 -0.26 0.00 -1.94 0.00 0.00 57.00 55.01 1jhb n GLN 35 Cb 0.03 -1.68 -0.13 0.00 0.11 0.00 0.00 30.24 28.57 1jhb n GLN 35 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1jhb s LEU 36 N -3.87 2.27 -0.79 1.08 1.43 -1.09 -5.07 118.68 112.64 1jhb s LEU 36 Ca 0.11 -0.66 -0.26 0.00 -1.03 0.00 0.00 54.13 52.29 1jhb s LEU 36 Cb 0.15 -1.01 0.01 0.00 0.03 0.00 0.00 46.19 45.37 1jhb s LEU 36 CO 0.55 0.12 1.52 -2.16 0.23 0.00 0.00 176.35 176.61 1jhb s PRO 37 N -1.76 3.09 0.06 1.29 0.04 -1.26 -4.95 135.00 131.50 1jhb s PRO 37 Ca 0.09 -0.26 0.08 0.00 0.04 0.00 0.00 61.00 60.95 1jhb s PRO 37 Cb -0.10 -4.59 -0.03 0.00 0.04 0.00 0.00 34.50 29.82 1jhb s PRO 37 CO 0.04 -2.43 -0.22 0.42 0.04 0.00 0.00 177.00 174.85 1jhb s ILE 38 N 6.78 1.77 0.16 0.56 1.01 -1.26 -3.93 121.20 126.29 1jhb s ILE 38 Ca 0.48 -1.32 -0.33 0.00 0.00 0.00 0.00 60.65 59.49 1jhb s ILE 38 Cb -0.07 -1.55 -0.16 0.00 0.01 0.00 0.00 42.46 40.69 1jhb s ILE 38 CO 0.09 0.18 1.12 0.29 0.00 0.00 0.00 174.94 176.62 1jhb n LYS 39 N 1.65 1.01 -1.57 2.79 4.76 -0.06 -4.71 118.16 122.04 1jhb n LYS 39 Ca -0.18 0.36 -0.54 0.00 -2.87 0.00 0.00 58.31 55.08 1jhb n LYS 39 Cb 0.53 -1.83 -0.07 0.00 -1.84 0.00 0.00 35.03 31.82 1jhb n LYS 39 CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97 1jhb n GLN 40 N 1.71 1.16 -0.94 1.97 0.00 -1.26 -0.85 117.38 119.16 1jhb n GLN 40 Ca 0.16 0.38 0.00 0.00 -0.00 0.00 0.00 57.00 57.54 1jhb n GLN 40 Cb 0.23 -2.27 0.00 0.00 0.00 0.00 0.00 30.24 28.21 1jhb n GLN 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1jhb n GLY 41 N 5.38 0.58 0.15 1.69 0.00 -1.26 -4.90 105.19 106.83 1jhb n GLY 41 Ca 0.34 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.29 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 0.29 -8.67 0.99 3.38 -1.32 -3.43 115.31 106.56 1jhb h LEU 42 Ca 0.00 -0.20 -0.59 0.00 0.09 0.00 0.00 57.88 57.19 1jhb h LEU 42 Cb 0.00 -0.09 -0.09 0.00 0.09 0.00 0.00 40.66 40.57 1jhb h LEU 42 CO 0.00 0.92 0.70 -0.22 0.09 0.00 0.00 178.44 179.93 1jhb s LEU 43 N -7.74 3.88 -0.29 1.67 1.98 -1.25 -0.49 118.68 116.43 1jhb s LEU 43 Ca -0.04 0.19 0.00 0.00 -2.89 0.00 0.00 54.13 51.39 1jhb s LEU 43 Cb 0.11 -3.28 0.09 0.00 0.66 0.00 0.00 46.19 43.77 1jhb s LEU 43 CO 0.81 -1.14 0.06 -0.70 -1.89 0.00 0.00 176.35 173.49 1jhb s GLU 44 N 4.03 0.98 -0.94 1.98 2.12 -0.25 -5.00 118.70 121.61 1jhb s GLU 44 Ca 0.40 -1.12 -0.20 0.00 0.36 0.00 0.00 54.97 54.41 1jhb s GLU 44 Cb -0.09 -2.30 0.11 0.00 0.26 0.00 0.00 34.13 32.11 1jhb s GLU 44 CO 0.28 -0.88 1.19 -0.06 -0.54 0.00 0.00 175.26 175.24 1jhb s PHE 45 N 1.49 2.98 -0.43 5.30 0.08 -1.26 -0.70 117.98 125.44 1jhb s PHE 45 Ca 0.06 -1.25 -0.26 0.00 0.12 0.00 0.00 56.93 55.61 1jhb s PHE 45 Cb -0.18 -4.37 0.02 0.00 -0.57 0.00 0.00 43.02 37.93 1jhb s PHE 45 CO -0.17 -1.59 0.94 0.08 -0.10 0.00 0.00 175.22 174.38 1jhb s VAL 46 N 3.21 4.49 -0.24 -0.44 1.01 0.58 -4.87 120.40 124.13 1jhb s VAL 46 Ca 0.35 0.91 -0.29 0.00 0.00 0.00 0.00 61.98 62.95 1jhb s VAL 46 Cb -0.04 -4.41 -0.02 0.00 0.00 0.00 0.00 36.38 31.91 1jhb s VAL 46 CO -0.09 -0.75 1.53 -0.62 0.00 0.00 0.00 175.10 175.17 1jhb s ASP 47 N 2.16 6.46 0.22 3.32 -1.08 -1.26 -1.09 116.67 125.40 1jhb s ASP 47 Ca 0.38 1.52 -0.00 0.00 -0.52 0.00 0.00 52.55 53.92 1jhb s ASP 47 Cb -0.10 -2.53 0.20 0.00 -1.46 0.00 0.00 42.92 39.02 1jhb s ASP 47 CO 0.24 -1.21 1.55 0.16 0.52 0.00 0.00 175.17 176.44 1jhb h ILE 48 N 6.09 1.33 -0.30 4.11 3.07 -1.32 -3.35 117.51 127.14 1jhb h ILE 48 Ca -0.32 -1.77 0.00 0.00 1.55 0.00 0.00 64.86 64.33 1jhb h ILE 48 Cb 1.14 1.77 0.00 0.00 -0.27 0.00 0.00 36.82 39.46 1jhb h ILE 48 CO 1.01 0.54 0.00 1.07 -1.05 0.00 0.00 178.15 179.72 1jhb n THR 49 N -3.96 0.42 -0.50 0.16 5.66 -1.26 -2.71 114.28 112.09 1jhb n THR 49 Ca -0.03 -0.71 -0.09 0.00 -3.05 0.00 0.00 64.05 60.17 1jhb n THR 49 Cb 0.58 1.06 -0.06 0.00 -1.55 0.00 0.00 70.33 70.36 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb n ALA 50 N 1.33 3.60 -1.25 1.79 0.00 -1.26 -4.54 120.51 120.19 1jhb n ALA 50 Ca 0.17 -1.07 -0.09 0.00 0.00 0.00 0.00 53.44 52.45 1jhb n ALA 50 Cb 0.56 -2.48 -0.04 0.00 0.00 0.00 0.00 19.45 17.50 1jhb n ALA 50 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1jhb n THR 51 N 3.27 0.00 1.30 0.00 5.66 -1.26 -4.86 114.28 118.39 1jhb n THR 51 Ca 0.25 0.00 0.03 0.00 -3.05 0.00 0.00 64.05 61.27 1jhb n THR 51 Cb 0.32 -1.37 0.09 0.00 -1.55 0.00 0.00 70.33 67.81 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 -1.07 1.14 -2.34 1.09 5.15 -1.19 -4.85 115.26 113.19 1jhb n ASN 52 Ca -0.09 -2.03 -0.05 0.00 -0.60 0.00 0.00 54.58 51.82 1jhb n ASN 52 Cb 0.55 -0.17 0.01 0.00 -0.53 0.00 0.00 39.78 39.64 1jhb n ASN 52 CO 0.00 0.00 0.00 1.41 1.40 0.00 0.00 177.26 180.07 1jhb n HIS 53 N 0.07 -2.16 0.32 1.20 8.25 -1.26 -4.83 115.22 116.81 1jhb n HIS 53 Ca 0.06 0.87 -0.12 0.00 -0.26 0.00 0.00 57.72 58.27 1jhb n HIS 53 Cb 0.20 -3.11 -0.06 0.00 1.12 0.00 0.00 29.99 28.14 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 1.22 0.00 0.00 1.59 1.03 -1.84 -2.11 112.91 112.80 1jhb h THR 54 Ca 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 66.41 66.33 1jhb h THR 54 Cb 0.63 0.00 -0.00 0.00 -1.07 0.00 0.00 68.15 67.70 1jhb h THR 54 CO 0.12 0.00 -0.14 -1.13 -0.01 0.00 0.00 175.52 174.36 1jhb h ASN 55 N -0.85 0.00 -0.10 0.00 -1.24 -1.95 0.19 115.58 111.63 1jhb h ASN 55 Ca -0.08 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.92 1jhb h ASN 55 Cb 0.62 0.00 -0.00 0.00 0.73 0.00 0.00 38.32 39.67 1jhb h ASN 55 CO 0.14 0.14 0.02 -0.08 -1.29 0.00 0.00 177.43 176.36 1jhb h GLU 56 N 0.00 0.16 -0.79 6.67 4.81 -1.96 -2.81 114.58 120.66 1jhb h GLU 56 Ca -0.00 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.18 1jhb h GLU 56 Cb 0.49 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.82 1jhb h GLU 56 CO 0.02 0.35 0.47 0.82 -0.73 0.00 0.00 179.01 179.94 1jhb h ILE 57 N -0.07 1.22 -0.02 2.32 2.04 -0.28 -0.16 117.51 122.57 1jhb h ILE 57 Ca 0.03 -0.49 0.00 0.00 1.00 0.00 0.00 64.86 65.40 1jhb h ILE 57 Cb 0.27 0.11 -0.00 0.00 -0.74 0.00 0.00 36.82 36.46 1jhb h ILE 57 CO 0.00 0.23 0.01 1.56 0.00 0.00 0.00 178.15 179.95 1jhb h GLN 58 N 1.09 0.02 -0.37 2.37 1.08 -0.72 0.88 115.11 119.46 1jhb h GLN 58 Ca 0.28 -0.00 -0.06 0.00 -1.45 0.00 0.00 58.65 57.43 1jhb h GLN 58 Cb -0.04 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.38 1jhb h GLN 58 CO -0.05 0.01 0.01 0.22 -0.95 0.00 0.00 178.83 178.07 1jhb h ASP 59 N 0.02 0.63 -0.68 1.46 3.58 -1.21 -2.41 116.42 117.81 1jhb h ASP 59 Ca 0.01 -0.30 0.04 0.00 0.42 0.00 0.00 57.03 57.19 1jhb h ASP 59 Cb -0.00 -0.17 -0.05 0.00 1.72 0.00 0.00 39.33 40.83 1jhb h ASP 59 CO -0.00 0.78 0.41 0.22 -2.88 0.00 0.00 179.24 177.76 1jhb h TYR 60 N 0.47 0.76 -0.29 0.28 3.20 -0.70 -1.57 116.97 119.12 1jhb h TYR 60 Ca 0.11 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.98 1jhb h TYR 60 Cb 0.44 -0.25 -0.02 0.00 1.54 0.00 0.00 36.73 38.45 1jhb h TYR 60 CO 0.03 0.42 0.09 -0.07 -1.64 0.00 0.00 178.16 176.99 1jhb h LEU 61 N 0.79 0.37 -0.10 2.82 3.38 -0.67 -0.15 115.31 121.74 1jhb h LEU 61 Ca 0.28 -0.04 0.03 0.00 0.09 0.00 0.00 57.88 58.24 1jhb h LEU 61 Cb 0.07 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 1jhb h LEU 61 CO -0.13 0.36 -0.09 -0.61 0.09 0.00 0.00 178.44 178.06 1jhb h GLN 62 N 0.41 -0.11 -0.03 1.13 -0.00 -0.79 -0.46 115.11 115.26 1jhb h GLN 62 Ca 0.10 0.01 -0.00 0.00 -0.00 0.00 0.00 58.65 58.75 1jhb h GLN 62 Cb 0.13 0.02 -0.00 0.00 0.00 0.00 0.00 27.48 27.64 1jhb h GLN 62 CO -0.01 -0.07 0.01 0.37 0.00 0.00 0.00 178.83 179.13 1jhb h GLN 63 N -0.11 0.05 0.00 1.69 5.75 -0.96 0.23 115.11 121.77 1jhb h GLN 63 Ca 0.07 -0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.56 1jhb h GLN 63 Cb 0.22 -0.01 0.00 0.00 1.07 0.00 0.00 27.48 28.76 1jhb h GLN 63 CO -0.17 0.25 0.00 1.25 -2.65 0.00 0.00 178.83 177.51 1jhb h LEU 64 N -0.15 0.00 0.00 -2.39 5.85 -0.86 -3.33 115.31 114.42 1jhb h LEU 64 Ca 0.01 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.73 1jhb h LEU 64 Cb 0.22 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.25 1jhb h LEU 64 CO -0.00 0.00 -0.54 0.35 -0.34 0.00 0.00 178.44 177.91 1jhb n THR 65 N -2.76 0.00 0.00 1.05 -2.24 -0.20 -4.97 114.28 105.16 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 0.35 -0.21 0.00 0.00 -2.10 0.00 0.00 70.33 68.37 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 1.64 1.01 3.42 3.38 0.00 0.81 -5.03 105.19 110.43 1jhb n GLY 66 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.00 -1.39 -0.01 4.61 0.00 -1.14 -4.93 121.76 116.91 1jhb s ALA 67 Ca 0.00 1.09 0.29 0.00 0.00 0.00 0.00 51.96 53.34 1jhb s ALA 67 Cb 0.00 -0.21 1.02 0.00 0.00 0.00 0.00 23.12 23.93 1jhb s ALA 67 CO 0.00 -0.31 1.86 0.07 0.00 0.00 0.00 175.76 177.37 1jhb h ARG 68 N 3.81 0.00 -6.65 0.00 -0.00 -1.81 -3.21 114.38 106.52 1jhb h ARG 68 Ca -0.28 0.00 -0.52 0.00 -0.00 0.00 0.00 59.98 59.18 1jhb h ARG 68 Cb 1.16 0.00 0.03 0.00 -0.00 0.00 0.00 29.97 31.16 1jhb h ARG 68 CO 0.33 0.07 0.64 0.95 -0.00 0.00 0.00 179.97 181.96 1jhb s THR 69 N -3.55 3.32 0.27 0.08 -4.23 -1.26 -4.76 115.64 105.51 1jhb s THR 69 Ca 0.02 1.06 0.06 0.00 -1.18 0.00 0.00 61.69 61.65 1jhb s THR 69 Cb 0.08 -3.68 -0.03 0.00 1.34 0.00 0.00 72.50 70.22 1jhb s THR 69 CO 0.60 0.15 0.35 0.68 -0.54 0.00 0.00 174.62 175.85 1jhb s VAL 70 N 0.25 4.64 0.04 2.29 -7.23 -1.26 -4.30 120.40 114.84 1jhb s VAL 70 Ca 0.57 -1.11 -0.30 0.00 -1.81 0.00 0.00 61.98 59.32 1jhb s VAL 70 Cb -0.36 -3.59 -0.07 0.00 0.56 0.00 0.00 36.38 32.92 1jhb s VAL 70 CO 0.37 -0.28 1.57 -2.16 -0.31 0.00 0.00 175.10 174.28 1jhb s PRO 71 N -4.00 4.23 -0.84 4.82 0.04 -1.26 -4.69 135.00 133.30 1jhb s PRO 71 Ca 0.37 2.20 -0.16 0.00 0.04 0.00 0.00 61.00 63.45 1jhb s PRO 71 Cb -0.09 -3.60 0.17 0.00 0.04 0.00 0.00 34.50 31.03 1jhb s PRO 71 CO 0.28 -0.68 0.89 0.50 0.04 0.00 0.00 177.00 178.03 1jhb s ARG 72 N 2.58 3.53 -0.05 4.56 6.06 -0.54 -3.65 118.95 131.44 1jhb s ARG 72 Ca 0.70 -2.08 -0.30 0.00 -2.50 0.00 0.00 55.73 51.56 1jhb s ARG 72 Cb -0.37 -4.59 -0.04 0.00 0.06 0.00 0.00 34.95 30.02 1jhb s ARG 72 CO 0.30 -1.49 1.24 0.08 -2.50 0.00 0.00 175.30 172.92 1jhb s VAL 73 N 1.37 4.16 -0.44 7.11 1.01 -1.19 -1.97 120.40 130.46 1jhb s VAL 73 Ca 0.22 1.50 0.04 0.00 0.00 0.00 0.00 61.98 63.74 1jhb s VAL 73 Cb -0.10 -3.96 0.12 0.00 0.00 0.00 0.00 36.38 32.44 1jhb s VAL 73 CO -0.07 -0.01 0.18 -0.36 0.00 0.00 0.00 175.10 174.84 1jhb s PHE 74 N 2.28 3.22 -0.39 5.22 0.08 0.88 -1.49 117.98 127.78 1jhb s PHE 74 Ca 0.57 -2.99 -0.19 0.00 0.12 0.00 0.00 56.93 54.44 1jhb s PHE 74 Cb -0.26 -2.73 0.01 0.00 -0.57 0.00 0.00 43.02 39.47 1jhb s PHE 74 CO 0.22 -0.82 0.56 0.42 -0.10 0.00 0.00 175.22 175.50 1jhb s ILE 75 N 0.27 4.95 -0.95 0.64 1.09 0.37 -1.02 121.20 126.56 1jhb s ILE 75 Ca 0.15 0.17 -0.04 0.00 -1.10 0.00 0.00 60.65 59.82 1jhb s ILE 75 Cb -0.23 -4.07 -0.04 0.00 -1.06 0.00 0.00 42.46 37.05 1jhb s ILE 75 CO -0.04 -0.39 0.84 0.61 -0.10 0.00 0.00 174.94 175.86 1jhb n GLY 76 N 4.92 -1.19 1.90 6.18 0.00 -0.00 -2.08 105.19 114.92 1jhb n GLY 76 Ca -0.04 0.55 -0.04 0.00 0.00 0.00 0.00 46.02 46.49 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 -2.78 -1.55 -4.56 1.61 4.81 -0.87 -4.61 118.16 110.21 1jhb n LYS 77 Ca -0.05 0.29 -0.23 0.00 -0.87 0.00 0.00 58.31 57.45 1jhb n LYS 77 Cb 0.58 -3.95 -0.14 0.00 0.02 0.00 0.00 35.03 31.54 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 -1.14 2.11 0.03 3.14 2.15 -0.88 -5.02 116.67 117.05 1jhb s ASP 78 Ca 0.00 -0.47 -0.23 0.00 0.43 0.00 0.00 52.55 52.28 1jhb s ASP 78 Cb 0.00 -0.17 -0.05 0.00 -0.30 0.00 0.00 42.92 42.39 1jhb s ASP 78 CO 0.00 0.12 0.69 0.00 -0.17 0.00 0.00 175.17 175.81 1jhb h ILE 80 N 4.10 0.00 0.00 0.00 -0.00 -1.61 -3.48 117.51 116.52 1jhb h ILE 80 Ca -0.45 -0.84 0.00 0.00 -0.00 0.00 0.00 64.86 63.57 1jhb h ILE 80 Cb 1.20 1.65 0.00 0.00 -0.00 0.00 0.00 36.82 39.67 1jhb h ILE 80 CO 0.70 0.00 0.00 0.61 -0.00 0.00 0.00 178.15 179.46 1jhb n GLY 81 N 1.19 0.23 0.00 0.16 0.00 -1.26 -4.84 105.19 100.67 1jhb n GLY 81 Ca 0.03 -1.66 0.00 0.00 0.00 0.00 0.00 46.02 44.40 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 5.10 0.23 -0.02 0.00 -1.26 -3.15 105.19 106.09 1jhb n GLY 82 Ca 0.00 -2.00 0.12 0.00 0.00 0.00 0.00 46.02 44.14 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 0.53 0.63 0.00 0.02 -1.96 0.35 113.55 113.12 1jhb h SER 84 Ca -0.00 -0.27 -0.03 0.00 -0.84 0.00 0.00 61.79 60.66 1jhb h SER 84 Cb 0.81 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 63.21 1jhb h SER 84 CO 0.02 0.66 -0.38 0.44 -1.14 0.00 0.00 176.83 176.43 1jhb h ASP 85 N 0.38 -0.97 -1.00 3.07 5.19 -1.89 -3.10 116.42 118.10 1jhb h ASP 85 Ca 0.10 0.06 0.17 0.00 -0.62 0.00 0.00 57.03 56.74 1jhb h ASP 85 Cb 0.36 0.28 -0.10 0.00 0.18 0.00 0.00 39.33 40.05 1jhb h ASP 85 CO 0.01 -0.60 0.61 0.25 -3.12 0.00 0.00 179.24 176.39 1jhb h LEU 86 N -0.96 0.81 0.06 1.55 5.85 -1.04 0.99 115.31 122.58 1jhb h LEU 86 Ca -0.08 0.09 -0.00 0.00 0.84 0.00 0.00 57.88 58.73 1jhb h LEU 86 Cb 0.77 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.74 1jhb h LEU 86 CO 0.08 0.32 -0.03 0.58 -0.34 0.00 0.00 178.44 179.05 1jhb h VAL 87 N 0.81 0.95 -0.58 1.05 2.07 -0.93 0.10 116.25 119.72 1jhb h VAL 87 Ca 0.56 -0.02 -0.02 0.00 0.82 0.00 0.00 66.70 68.04 1jhb h VAL 87 Cb 0.80 0.96 -0.03 0.00 -1.52 0.00 0.00 31.29 31.50 1jhb h VAL 87 CO -0.36 0.00 0.28 0.28 0.02 0.00 0.00 177.57 177.80 1jhb h SER 88 N -0.09 0.76 -0.56 0.57 0.02 -0.81 0.19 113.55 113.63 1jhb h SER 88 Ca -0.01 -0.13 0.11 0.00 -0.84 0.00 0.00 61.79 60.92 1jhb h SER 88 Cb 0.07 -0.20 -0.08 0.00 0.14 0.00 0.00 62.40 62.33 1jhb h SER 88 CO 0.01 0.68 0.08 -0.07 -1.14 0.00 0.00 176.83 176.39 1jhb h LEU 89 N 0.79 -0.08 0.17 5.07 4.07 -0.88 0.14 115.31 124.59 1jhb h LEU 89 Ca 0.20 0.11 -0.01 0.00 0.08 0.00 0.00 57.88 58.26 1jhb h LEU 89 Cb 0.12 0.17 0.00 0.00 1.08 0.00 0.00 40.66 42.04 1jhb h LEU 89 CO -0.02 -0.02 -0.08 -0.61 -1.08 0.00 0.00 178.44 176.62 1jhb h GLN 90 N 0.20 -0.22 0.45 1.13 -0.00 -0.07 0.54 115.11 117.14 1jhb h GLN 90 Ca 0.29 0.02 -0.02 0.00 -0.00 0.00 0.00 58.65 58.93 1jhb h GLN 90 Cb 0.43 0.05 0.00 0.00 0.00 0.00 0.00 27.48 27.97 1jhb h GLN 90 CO -0.41 0.10 -0.21 0.37 0.00 0.00 0.00 178.83 178.68 1jhb h GLN 91 N -0.57 -0.58 0.00 1.69 -0.00 -0.40 -3.25 115.11 112.00 1jhb h GLN 91 Ca -0.02 0.04 0.00 0.00 -0.00 0.00 0.00 58.65 58.67 1jhb h GLN 91 Cb 0.43 0.13 0.00 0.00 0.00 0.00 0.00 27.48 28.04 1jhb h GLN 91 CO 0.04 -0.32 0.00 0.43 0.00 0.00 0.00 178.83 178.98 1jhb n SER 92 N -5.18 0.25 0.00 -0.69 7.64 0.47 -4.94 113.62 111.17 1jhb n SER 92 Ca -0.09 0.52 0.00 0.00 1.01 0.00 0.00 58.87 60.32 1jhb n SER 92 Cb 0.27 -0.59 0.00 0.00 -1.01 0.00 0.00 64.21 62.88 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 1.42 0.47 0.28 0.23 0.00 -0.62 -4.97 105.19 102.00 1jhb n GLY 93 Ca 0.07 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.20 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 4.15 0.00 -0.62 1.61 4.81 -1.39 -2.74 114.58 120.40 1jhb h GLU 94 Ca 0.00 0.00 0.08 0.00 -0.13 0.00 0.00 59.36 59.31 1jhb h GLU 94 Cb 0.00 0.00 -0.11 0.00 0.63 0.00 0.00 28.75 29.27 1jhb h GLU 94 CO 0.00 0.00 -0.49 1.25 -0.73 0.00 0.00 179.01 179.04 1jhb h LEU 95 N 0.00 -1.70 -0.71 1.64 6.46 -1.26 0.91 115.31 120.65 1jhb h LEU 95 Ca 0.03 0.26 -0.02 0.00 -0.12 0.00 0.00 57.88 58.04 1jhb h LEU 95 Cb 0.13 0.75 -0.03 0.00 -0.73 0.00 0.00 40.66 40.78 1jhb h LEU 95 CO -0.00 -0.34 0.38 -0.07 -0.62 0.00 0.00 178.44 177.80 1jhb h LEU 96 N -0.23 0.90 0.40 2.25 -0.00 -1.73 0.15 115.31 117.06 1jhb h LEU 96 Ca 0.16 -0.10 -0.02 0.00 -0.00 0.00 0.00 57.88 57.91 1jhb h LEU 96 Cb 0.55 -0.23 0.00 0.00 -0.00 0.00 0.00 40.66 40.99 1jhb h LEU 96 CO -0.72 0.74 -0.19 0.74 -0.00 0.00 0.00 178.44 179.01 1jhb h THR 97 N 0.98 0.61 -0.88 0.22 2.02 -1.59 -0.15 112.91 114.12 1jhb h THR 97 Ca 0.25 -0.12 0.08 0.00 0.77 0.00 0.00 66.41 67.39 1jhb h THR 97 Cb 0.05 0.67 -0.07 0.00 -1.74 0.00 0.00 68.15 67.06 1jhb h THR 97 CO -0.04 0.02 0.54 0.03 0.37 0.00 0.00 175.52 176.45 1jhb h ARG 98 N -0.61 0.93 -0.09 6.66 2.47 -0.05 0.15 114.38 123.85 1jhb h ARG 98 Ca -0.06 -0.06 -0.05 0.00 -1.26 0.00 0.00 59.98 58.56 1jhb h ARG 98 Cb 0.45 -0.21 -0.00 0.00 -1.65 0.00 0.00 29.97 28.56 1jhb h ARG 98 CO 0.09 0.61 -0.13 -0.07 0.56 0.00 0.00 179.97 181.04 1jhb h LEU 99 N 0.95 0.26 -1.62 3.04 -0.00 -0.71 -3.22 115.31 114.01 1jhb h LEU 99 Ca 0.40 -0.53 -0.04 0.00 -0.00 0.00 0.00 57.88 57.71 1jhb h LEU 99 Cb 0.25 -0.07 -0.01 0.00 -0.00 0.00 0.00 40.66 40.83 1jhb h LEU 99 CO -0.20 0.73 -0.20 0.50 -0.00 0.00 0.00 178.44 179.27 1jhb h LYS 100 N -0.21 0.00 -0.84 1.13 3.64 -0.21 -1.37 116.57 118.71 1jhb h LYS 100 Ca 0.01 0.00 0.21 0.00 -1.27 0.00 0.00 60.65 59.60 1jhb h LYS 100 Cb 0.68 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.45 1jhb h LYS 100 CO 0.03 0.20 0.57 0.37 -2.27 0.00 0.00 179.45 178.35 1jhb h GLN 101 N 0.00 0.25 -0.65 1.90 4.15 -0.73 -1.21 115.11 118.81 1jhb h GLN 101 Ca -0.00 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.40 1jhb h GLN 101 Cb 0.47 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.10 1jhb h GLN 101 CO 0.03 0.16 0.00 0.44 -1.93 0.00 0.00 178.83 177.53 1jhb n ILE 102 N -4.43 1.22 -2.47 2.39 -6.64 -0.55 -4.95 119.36 103.93 1jhb n ILE 102 Ca 0.17 -1.06 -0.02 0.00 -1.77 0.00 0.00 62.75 60.07 1jhb n ILE 102 Cb 0.74 0.40 0.01 0.00 -1.44 0.00 0.00 39.64 39.34 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 1.33 0.72 0.00 3.28 0.00 -0.46 -4.64 105.19 105.43 1jhb n GLY 103 Ca 0.23 -0.65 -0.00 0.00 0.00 0.00 0.00 46.02 45.60 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 0.08 -0.00 -2.75 4.61 0.00 -1.65 -3.44 119.26 116.10 1jhb h ALA 104 Ca -0.05 -0.00 -0.52 0.00 0.00 0.00 0.00 54.91 54.34 1jhb h ALA 104 Cb 1.03 0.00 0.04 0.00 0.00 0.00 0.00 17.79 18.86 1jhb h ALA 104 CO 0.05 -0.00 0.64 -0.51 0.00 0.00 0.00 179.25 179.43 1jhb s LEU 105 N -4.08 4.43 0.00 0.00 1.43 -1.26 -0.88 118.68 118.32 1jhb s LEU 105 Ca -0.00 2.50 0.00 0.00 -1.03 0.00 0.00 54.13 55.60 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 -0.51 0.00 1.67 0.23 0.00 0.00 176.35 177.74