#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 -0.48 0.00 0.00 7.27 -1.26 -1.21 117.38 121.69 1jhb n GLN 3 Ca 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 57.00 56.99 1jhb n GLN 3 Cb 0.00 -1.68 0.00 0.00 2.41 0.00 0.00 30.24 30.97 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 -3.97 0.00 0.36 3.69 2.13 -1.26 -4.73 120.64 116.86 1jhb n GLU 4 Ca -0.10 0.00 -0.16 0.00 0.66 0.00 0.00 57.16 57.56 1jhb n GLU 4 Cb 0.43 -1.26 -0.08 0.00 0.27 0.00 0.00 31.44 30.80 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 -1.06 -0.25 4.31 3.04 -1.59 0.25 116.94 121.63 1jhb h PHE 5 Ca 0.00 -0.01 -0.04 0.00 3.98 0.00 0.00 57.97 61.89 1jhb h PHE 5 Cb 0.00 0.38 -0.01 0.00 2.56 0.00 0.00 35.95 38.87 1jhb h PHE 5 CO 0.00 -0.60 -0.04 0.28 -2.02 0.00 0.00 178.31 175.93 1jhb h VAL 6 N -0.99 1.18 0.02 1.41 2.07 -1.75 -2.04 116.25 116.14 1jhb h VAL 6 Ca -0.09 -0.72 -0.22 0.00 0.82 0.00 0.00 66.70 66.49 1jhb h VAL 6 Cb 0.79 1.03 -0.02 0.00 -1.52 0.00 0.00 31.29 31.57 1jhb h VAL 6 CO 0.10 0.24 -1.04 0.78 0.02 0.00 0.00 177.57 177.67 1jhb h ASN 7 N 0.38 0.07 1.04 0.57 2.35 -1.43 -2.64 115.58 115.92 1jhb h ASN 7 Ca 0.08 -0.08 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1jhb h ASN 7 Cb 0.31 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.66 1jhb h ASN 7 CO 0.01 1.06 -0.88 0.00 -1.65 0.00 0.00 177.43 175.97 1jhb h LYS 9 N 0.00 0.34 -7.03 0.00 6.56 -1.00 -3.42 116.57 112.02 1jhb h LYS 9 Ca 0.00 -0.07 -0.50 0.00 -1.06 0.00 0.00 60.65 59.02 1jhb h LYS 9 Cb 0.96 -0.05 0.05 0.00 -0.57 0.00 0.00 32.23 32.62 1jhb h LYS 9 CO 0.00 0.42 0.44 0.42 -2.06 0.00 0.00 179.45 178.67 1jhb s ILE 10 N -5.45 3.31 0.02 1.86 1.01 -1.14 -4.94 121.20 115.87 1jhb s ILE 10 Ca -0.14 0.91 0.02 0.00 0.00 0.00 0.00 60.65 61.44 1jhb s ILE 10 Cb 0.08 -3.42 -0.02 0.00 0.01 0.00 0.00 42.46 39.11 1jhb s ILE 10 CO 0.72 -0.09 -0.06 -1.10 0.00 0.00 0.00 174.94 174.40 1jhb s GLN 11 N -2.94 0.47 -1.45 2.79 -0.21 -1.26 -4.91 119.66 112.14 1jhb s GLN 11 Ca 0.66 -0.52 -0.10 0.00 0.02 0.00 0.00 55.36 55.43 1jhb s GLN 11 Cb -0.24 -0.31 -0.07 0.00 1.00 0.00 0.00 33.01 33.38 1jhb s GLN 11 CO 0.29 0.07 2.70 -0.35 -2.12 0.00 0.00 175.29 175.88 1jhb n PRO 12 N 2.07 3.25 0.00 2.91 -0.04 -1.26 -2.45 135.00 139.48 1jhb n PRO 12 Ca -0.19 -2.08 0.00 0.00 -0.04 0.00 0.00 63.50 61.19 1jhb n PRO 12 Cb 0.56 -2.78 0.00 0.00 -0.04 0.00 0.00 33.50 31.24 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 3.69 0.00 3.07 0.55 0.00 -1.26 -4.88 105.19 106.35 1jhb n GLY 13 Ca 0.69 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.61 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 0.54 -0.71 1.61 2.20 -1.06 -4.91 119.74 117.41 1jhb s LYS 14 Ca 0.00 -0.92 -0.13 0.00 -0.36 0.00 0.00 55.97 54.56 1jhb s LYS 14 Cb 0.00 -0.06 0.18 0.00 -1.51 0.00 0.00 37.83 36.45 1jhb s LYS 14 CO 0.00 -0.03 0.64 0.08 -0.36 0.00 0.00 175.35 175.68 1jhb s VAL 15 N -2.37 5.19 -0.17 4.02 1.01 0.54 -1.52 120.40 127.09 1jhb s VAL 15 Ca -0.04 -2.26 -0.06 0.00 0.00 0.00 0.00 61.98 59.62 1jhb s VAL 15 Cb -0.03 -4.26 -0.04 0.00 0.00 0.00 0.00 36.38 32.05 1jhb s VAL 15 CO -0.03 -0.96 0.03 -0.69 0.00 0.00 0.00 175.10 173.45 1jhb s VAL 16 N 0.55 4.47 0.22 2.92 1.01 -0.77 -0.73 120.40 128.08 1jhb s VAL 16 Ca 0.13 -0.15 0.11 0.00 0.00 0.00 0.00 61.98 62.08 1jhb s VAL 16 Cb -0.17 -3.00 -0.05 0.00 0.00 0.00 0.00 36.38 33.17 1jhb s VAL 16 CO -0.05 0.47 -0.21 -0.69 0.00 0.00 0.00 175.10 174.63 1jhb s VAL 17 N 0.36 2.51 -0.15 2.92 1.01 -0.47 -0.87 120.40 125.71 1jhb s VAL 17 Ca 0.01 -2.09 0.01 0.00 0.00 0.00 0.00 61.98 59.91 1jhb s VAL 17 Cb -0.13 -2.24 0.00 0.00 0.00 0.00 0.00 36.38 34.01 1jhb s VAL 17 CO 0.01 -0.20 -0.18 -0.36 0.00 0.00 0.00 175.10 174.37 1jhb s PHE 18 N -1.92 2.73 0.35 5.22 0.08 -0.22 -0.67 117.98 123.55 1jhb s PHE 18 Ca 0.24 -1.14 0.04 0.00 0.12 0.00 0.00 56.93 56.19 1jhb s PHE 18 Cb -0.07 -1.85 -0.03 0.00 -0.57 0.00 0.00 43.02 40.49 1jhb s PHE 18 CO 0.12 -0.52 0.14 0.96 -0.10 0.00 0.00 175.22 175.83 1jhb s ILE 19 N 0.78 0.54 0.10 0.64 -5.25 0.04 -1.68 121.20 116.37 1jhb s ILE 19 Ca -0.07 -2.00 0.06 0.00 -0.99 0.00 0.00 60.65 57.65 1jhb s ILE 19 Cb -0.16 -2.48 -0.03 0.00 2.95 0.00 0.00 42.46 42.74 1jhb s ILE 19 CO -0.00 0.00 -0.14 -1.59 -1.79 0.00 0.00 174.94 171.42 1jhb s LYS 20 N -3.76 0.96 0.19 0.37 -2.85 -1.26 -1.42 119.74 111.97 1jhb s LYS 20 Ca 0.31 -1.14 0.23 0.00 -1.00 0.00 0.00 55.97 54.37 1jhb s LYS 20 Cb 0.04 -0.89 0.90 0.00 -2.06 0.00 0.00 37.83 35.83 1jhb s LYS 20 CO 0.16 0.18 1.70 -0.35 0.10 0.00 0.00 175.35 177.15 1jhb n PRO 21 N 0.80 0.17 -0.00 1.78 -0.04 -1.26 -3.23 135.00 133.22 1jhb n PRO 21 Ca -0.18 0.32 0.09 0.00 -0.04 0.00 0.00 63.50 63.70 1jhb n PRO 21 Cb 0.56 -1.77 -0.11 0.00 -0.04 0.00 0.00 33.50 32.14 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 -2.08 0.00 -3.24 0.52 -2.24 -1.26 -4.93 114.28 101.04 1jhb n THR 22 Ca 0.03 -0.08 -0.39 0.00 -2.27 0.00 0.00 64.05 61.34 1jhb n THR 22 Cb 0.27 0.94 -0.06 0.00 -2.10 0.00 0.00 70.33 69.38 1jhb n THR 22 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jhb h PRO 24 N 7.03 0.00 0.08 0.00 0.13 -1.91 -1.87 132.00 135.45 1jhb h PRO 24 Ca -0.38 0.00 -0.25 0.00 -0.87 0.00 0.00 66.00 64.50 1jhb h PRO 24 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1jhb h PRO 24 CO 0.75 0.21 -1.12 1.88 -0.23 0.00 0.00 178.00 179.50 1jhb h TYR 25 N 0.00 0.51 0.29 1.56 -1.99 -1.93 -0.26 116.97 115.15 1jhb h TYR 25 Ca -0.00 -0.34 -0.00 0.00 2.00 0.00 0.00 58.73 60.39 1jhb h TYR 25 Cb 0.86 -0.04 -0.01 0.00 2.00 0.00 0.00 36.73 39.54 1jhb h TYR 25 CO 0.00 1.22 -0.22 0.00 -0.00 0.00 0.00 178.16 179.16 1jhb h ARG 27 N -0.51 0.36 0.59 0.00 3.08 -1.15 -0.29 114.38 116.46 1jhb h ARG 27 Ca -0.02 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 59.98 1jhb h ARG 27 Cb 0.44 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.40 1jhb h ARG 27 CO -0.00 0.24 -0.43 -0.09 -1.07 0.00 0.00 179.97 178.62 1jhb h ARG 28 N 0.37 -0.94 -0.80 0.04 9.65 -0.86 -1.37 114.38 120.48 1jhb h ARG 28 Ca 0.39 0.06 0.12 0.00 -1.10 0.00 0.00 59.98 59.46 1jhb h ARG 28 Cb 0.61 0.21 -0.06 0.00 -1.39 0.00 0.00 29.97 29.35 1jhb h ARG 28 CO -0.42 -0.62 0.52 0.00 2.80 0.00 0.00 179.97 182.24 1jhb h ALA 29 N -1.20 1.89 0.43 2.80 0.00 -0.53 0.12 119.26 122.78 1jhb h ALA 29 Ca -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 1jhb h ALA 29 Cb 0.80 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1jhb h ALA 29 CO 0.04 -0.08 -0.46 0.37 0.00 0.00 0.00 179.25 179.12 1jhb h GLN 30 N 0.62 -0.87 -0.43 0.00 4.15 -0.88 0.88 115.11 118.58 1jhb h GLN 30 Ca 0.38 0.06 -0.11 0.00 0.77 0.00 0.00 58.65 59.75 1jhb h GLN 30 Cb 0.63 0.20 -0.01 0.00 0.21 0.00 0.00 27.48 28.51 1jhb h GLN 30 CO -0.15 -0.58 -0.15 1.05 -1.93 0.00 0.00 178.83 177.07 1jhb h GLU 31 N -0.90 0.87 -0.11 1.69 4.11 -0.06 0.20 114.58 120.37 1jhb h GLU 31 Ca -0.04 -0.36 0.04 0.00 0.07 0.00 0.00 59.36 59.07 1jhb h GLU 31 Cb 0.80 -0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.96 1jhb h GLU 31 CO -0.08 1.00 -0.20 0.82 0.07 0.00 0.00 179.01 180.61 1jhb h ILE 32 N 0.70 0.49 -0.15 -1.06 2.04 -0.83 -1.22 117.51 117.47 1jhb h ILE 32 Ca 0.10 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.87 1jhb h ILE 32 Cb 0.71 0.49 0.00 0.00 -0.74 0.00 0.00 36.82 37.28 1jhb h ILE 32 CO 0.05 0.00 -0.29 -0.07 0.00 0.00 0.00 178.15 177.84 1jhb h LEU 33 N -0.27 0.52 -1.34 1.44 3.38 -0.54 -2.87 115.31 115.63 1jhb h LEU 33 Ca 0.09 -0.55 0.00 0.00 0.09 0.00 0.00 57.88 57.52 1jhb h LEU 33 Cb 0.40 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.00 1jhb h LEU 33 CO -0.27 0.97 0.17 -1.28 0.09 0.00 0.00 178.44 178.12 1jhb h SER 34 N 0.09 0.00 1.15 -0.43 0.87 -0.37 -2.04 113.55 112.82 1jhb h SER 34 Ca 0.01 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.52 1jhb h SER 34 Cb 0.88 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.83 1jhb h SER 34 CO 0.06 0.00 -0.20 1.56 -0.53 0.00 0.00 176.83 177.72 1jhb h GLN 35 N 0.00 0.00 -6.41 2.24 4.20 -0.99 -3.45 115.11 110.70 1jhb h GLN 35 Ca 0.00 0.00 -0.54 0.00 0.06 0.00 0.00 58.65 58.17 1jhb h GLN 35 Cb 0.33 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.08 1jhb h GLN 35 CO 0.00 0.20 0.18 -0.51 -0.67 0.00 0.00 178.83 178.03 1jhb s LEU 36 N -6.58 4.52 -1.11 1.46 1.43 -0.77 -4.96 118.68 112.67 1jhb s LEU 36 Ca 0.02 1.55 -0.22 0.00 -1.03 0.00 0.00 54.13 54.45 1jhb s LEU 36 Cb 0.09 -3.27 0.01 0.00 0.03 0.00 0.00 46.19 43.04 1jhb s LEU 36 CO 0.64 0.10 1.74 -2.16 0.23 0.00 0.00 176.35 176.90 1jhb s PRO 37 N -0.57 3.26 0.11 1.29 0.04 -1.26 -4.94 135.00 132.92 1jhb s PRO 37 Ca 0.37 -1.20 0.04 0.00 0.04 0.00 0.00 61.00 60.25 1jhb s PRO 37 Cb -0.22 -5.32 -0.04 0.00 0.04 0.00 0.00 34.50 28.96 1jhb s PRO 37 CO 0.25 -2.84 0.10 0.42 0.04 0.00 0.00 177.00 174.97 1jhb s ILE 38 N 7.10 4.55 -0.02 0.56 1.01 -1.26 -3.50 121.20 129.64 1jhb s ILE 38 Ca 0.58 -0.86 -0.37 0.00 0.00 0.00 0.00 60.65 60.00 1jhb s ILE 38 Cb -0.00 -3.24 -0.16 0.00 0.01 0.00 0.00 42.46 39.07 1jhb s ILE 38 CO 0.02 0.05 1.51 0.29 0.00 0.00 0.00 174.94 176.81 1jhb n LYS 39 N 0.19 1.31 -1.68 2.79 4.76 0.90 -4.79 118.16 121.64 1jhb n LYS 39 Ca -0.08 0.47 -0.45 0.00 -2.87 0.00 0.00 58.31 55.38 1jhb n LYS 39 Cb 0.53 -2.15 -0.04 0.00 -1.84 0.00 0.00 35.03 31.52 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 3.65 2.30 -0.24 1.97 0.00 -1.26 -1.60 117.38 122.20 1jhb n GLN 40 Ca 0.21 0.83 0.00 0.00 -0.00 0.00 0.00 57.00 58.04 1jhb n GLN 40 Cb 0.19 -2.62 0.00 0.00 0.00 0.00 0.00 30.24 27.81 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 3.54 1.28 0.20 1.69 0.00 -1.26 -4.92 105.19 105.72 1jhb n GLY 41 Ca 0.17 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.04 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 0.73 -8.69 0.99 3.38 -1.65 -3.42 115.31 106.65 1jhb h LEU 42 Ca 0.00 -0.51 -0.59 0.00 0.09 0.00 0.00 57.88 56.87 1jhb h LEU 42 Cb 0.00 -0.22 -0.10 0.00 0.09 0.00 0.00 40.66 40.44 1jhb h LEU 42 CO 0.00 1.29 0.67 -0.22 0.09 0.00 0.00 178.44 180.27 1jhb s LEU 43 N -8.13 3.91 -0.35 1.67 1.98 -1.26 -0.34 118.68 116.17 1jhb s LEU 43 Ca -0.08 0.24 0.02 0.00 -2.89 0.00 0.00 54.13 51.42 1jhb s LEU 43 Cb 0.09 -3.29 0.10 0.00 0.66 0.00 0.00 46.19 43.75 1jhb s LEU 43 CO 0.88 -1.09 0.09 -0.70 -1.89 0.00 0.00 176.35 173.65 1jhb s GLU 44 N 3.91 1.25 -0.56 1.98 2.12 0.10 -5.00 118.70 122.50 1jhb s GLU 44 Ca 0.40 -1.68 -0.26 0.00 0.36 0.00 0.00 54.97 53.79 1jhb s GLU 44 Cb -0.09 -2.76 0.04 0.00 0.26 0.00 0.00 34.13 31.57 1jhb s GLU 44 CO 0.27 -0.98 1.03 -0.06 -0.54 0.00 0.00 175.26 174.98 1jhb s PHE 45 N 1.01 2.73 -0.12 5.30 0.08 -1.26 -1.37 117.98 124.34 1jhb s PHE 45 Ca 0.11 0.15 -0.22 0.00 0.12 0.00 0.00 56.93 57.09 1jhb s PHE 45 Cb -0.19 -4.23 -0.03 0.00 -0.57 0.00 0.00 43.02 37.99 1jhb s PHE 45 CO -0.13 -1.43 0.67 0.08 -0.10 0.00 0.00 175.22 174.31 1jhb s VAL 46 N 4.32 5.03 -0.37 -0.44 1.01 0.16 -4.95 120.40 125.16 1jhb s VAL 46 Ca 0.35 1.34 -0.28 0.00 0.00 0.00 0.00 61.98 63.40 1jhb s VAL 46 Cb -0.11 -4.00 0.02 0.00 0.00 0.00 0.00 36.38 32.29 1jhb s VAL 46 CO 0.22 0.19 1.03 -0.62 0.00 0.00 0.00 175.10 175.92 1jhb s ASP 47 N 0.93 6.76 0.39 3.32 -1.08 -1.26 -0.78 116.67 124.95 1jhb s ASP 47 Ca 0.34 0.73 0.28 0.00 -0.52 0.00 0.00 52.55 53.38 1jhb s ASP 47 Cb -0.17 -2.51 1.22 0.00 -1.46 0.00 0.00 42.92 40.00 1jhb s ASP 47 CO 0.14 -0.95 1.84 0.16 0.52 0.00 0.00 175.17 176.88 1jhb h ILE 48 N 5.88 0.00 -0.00 4.11 3.07 -1.62 -1.40 117.51 127.54 1jhb h ILE 48 Ca -0.22 -0.29 0.00 0.00 1.55 0.00 0.00 64.86 65.90 1jhb h ILE 48 Cb 1.07 1.11 0.00 0.00 -0.27 0.00 0.00 36.82 38.72 1jhb h ILE 48 CO 1.03 0.00 -0.16 0.35 -1.05 0.00 0.00 178.15 178.32 1jhb n THR 49 N -2.57 0.00 -0.33 0.16 -2.24 -1.26 -2.79 114.28 105.24 1jhb n THR 49 Ca 0.01 -0.03 0.20 0.00 -2.27 0.00 0.00 64.05 61.96 1jhb n THR 49 Cb 0.23 -0.14 0.44 0.00 -2.10 0.00 0.00 70.33 68.76 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jhb h ALA 50 N 3.31 2.00 0.00 6.98 0.00 -1.63 0.54 119.26 130.46 1jhb h ALA 50 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1jhb h ALA 50 Cb 0.43 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1jhb h ALA 50 CO 0.00 -0.42 0.00 0.25 0.00 0.00 0.00 179.25 179.08 1jhb n THR 51 N -4.74 0.84 -3.95 0.00 -2.24 -1.26 -5.03 114.28 97.91 1jhb n THR 51 Ca 0.26 -0.88 -0.38 0.00 -2.27 0.00 0.00 64.05 60.78 1jhb n THR 51 Cb 0.79 0.59 0.01 0.00 -2.10 0.00 0.00 70.33 69.62 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 -0.42 -4.49 -1.05 3.42 5.15 0.18 -4.91 115.26 113.14 1jhb n ASN 52 Ca 0.00 -1.16 0.08 0.00 -0.60 0.00 0.00 54.58 52.91 1jhb n ASN 52 Cb 0.25 -1.75 0.28 0.00 -0.53 0.00 0.00 39.78 38.02 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 -4.07 1.10 -0.22 1.20 8.25 -1.20 -4.85 115.22 115.42 1jhb n HIS 53 Ca -0.19 -0.82 -0.08 0.00 -0.26 0.00 0.00 57.72 56.37 1jhb n HIS 53 Cb 0.61 -0.32 -0.07 0.00 1.12 0.00 0.00 29.99 31.34 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 2.23 0.00 -0.78 1.59 1.03 -1.87 -0.81 112.91 114.29 1jhb h THR 54 Ca 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 66.41 66.57 1jhb h THR 54 Cb 1.47 0.00 -0.14 0.00 -1.07 0.00 0.00 68.15 68.41 1jhb h THR 54 CO 0.25 0.00 -0.07 -1.13 -0.01 0.00 0.00 175.52 174.56 1jhb h ASN 55 N -0.09 -0.50 -0.33 0.00 -1.24 -1.90 0.28 115.58 111.79 1jhb h ASN 55 Ca 0.09 0.22 -0.17 0.00 0.71 0.00 0.00 56.30 57.14 1jhb h ASN 55 Cb 0.32 0.41 -0.00 0.00 0.73 0.00 0.00 38.32 39.77 1jhb h ASN 55 CO -0.56 -0.22 -0.46 1.05 -1.29 0.00 0.00 177.43 175.95 1jhb h GLU 56 N 0.05 0.90 -0.62 6.67 4.11 -1.81 -2.93 114.58 120.96 1jhb h GLU 56 Ca 0.41 -0.52 -0.04 0.00 0.07 0.00 0.00 59.36 59.28 1jhb h GLU 56 Cb 0.70 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.97 1jhb h GLU 56 CO -0.74 1.17 0.24 0.82 0.07 0.00 0.00 179.01 180.57 1jhb h ILE 57 N 0.70 1.23 0.02 -1.06 2.04 0.31 -1.90 117.51 118.85 1jhb h ILE 57 Ca 0.04 -0.74 0.01 0.00 1.00 0.00 0.00 64.86 65.17 1jhb h ILE 57 Cb 1.06 0.56 -0.02 0.00 -0.74 0.00 0.00 36.82 37.69 1jhb h ILE 57 CO 0.11 0.29 -0.09 1.56 0.00 0.00 0.00 178.15 180.02 1jhb h GLN 58 N 0.86 -0.16 0.50 2.37 1.08 -0.54 0.56 115.11 119.78 1jhb h GLN 58 Ca 0.21 0.01 -0.02 0.00 -1.45 0.00 0.00 58.65 57.40 1jhb h GLN 58 Cb 0.21 0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.67 1jhb h GLN 58 CO -0.02 -0.10 -0.40 0.22 -0.95 0.00 0.00 178.83 177.58 1jhb h ASP 59 N -0.16 -1.06 -0.94 1.46 3.58 -1.31 -2.64 116.42 115.35 1jhb h ASP 59 Ca 0.03 0.07 0.14 0.00 0.42 0.00 0.00 57.03 57.69 1jhb h ASP 59 Cb 0.19 0.33 -0.09 0.00 1.72 0.00 0.00 39.33 41.48 1jhb h ASP 59 CO -0.07 -0.56 0.55 0.22 -2.88 0.00 0.00 179.24 176.50 1jhb h TYR 60 N -0.87 0.99 0.00 0.28 5.03 -1.29 -0.72 116.97 120.38 1jhb h TYR 60 Ca -0.07 0.03 -0.03 0.00 2.58 0.00 0.00 58.73 61.25 1jhb h TYR 60 Cb 0.73 -0.30 -0.00 0.00 1.55 0.00 0.00 36.73 38.71 1jhb h TYR 60 CO -0.15 0.31 -0.15 -0.07 -1.32 0.00 0.00 178.16 176.78 1jhb h LEU 61 N 0.81 0.00 -0.48 2.82 3.38 -0.70 0.75 115.31 121.89 1jhb h LEU 61 Ca 0.50 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.45 1jhb h LEU 61 Cb 0.62 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.35 1jhb h LEU 61 CO -0.32 0.15 0.22 -0.61 0.09 0.00 0.00 178.44 177.98 1jhb h GLN 62 N 0.00 0.70 -0.03 1.13 -0.00 -0.76 -2.40 115.11 113.75 1jhb h GLN 62 Ca -0.00 -0.11 -0.08 0.00 -0.00 0.00 0.00 58.65 58.46 1jhb h GLN 62 Cb 0.32 -0.12 0.00 0.00 0.00 0.00 0.00 27.48 27.68 1jhb h GLN 62 CO 0.02 0.60 -0.29 0.37 0.00 0.00 0.00 178.83 179.53 1jhb h GLN 63 N 0.64 0.25 0.00 1.69 4.15 -1.43 -2.48 115.11 117.92 1jhb h GLN 63 Ca 0.16 -0.23 -0.03 0.00 0.77 0.00 0.00 58.65 59.33 1jhb h GLN 63 Cb 0.14 0.06 -0.00 0.00 0.21 0.00 0.00 27.48 27.88 1jhb h GLN 63 CO -0.02 0.91 -0.13 1.25 -1.93 0.00 0.00 178.83 178.91 1jhb h LEU 64 N -0.33 0.00 0.00 -2.39 5.85 -0.85 -3.39 115.31 114.20 1jhb h LEU 64 Ca -0.03 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.69 1jhb h LEU 64 Cb 0.98 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.01 1jhb h LEU 64 CO 0.06 0.13 0.00 0.35 -0.34 0.00 0.00 178.44 178.64 1jhb n THR 65 N -3.49 0.00 0.00 1.05 -2.24 -0.91 -5.01 114.28 103.68 1jhb n THR 65 Ca -0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.77 1jhb n THR 65 Cb 0.28 -0.57 0.00 0.00 -2.10 0.00 0.00 70.33 67.94 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 2.81 0.00 3.11 3.38 0.00 -0.94 -5.04 105.19 108.51 1jhb n GLY 66 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.02 0.11 0.28 4.61 0.00 -1.22 -4.89 121.76 120.63 1jhb s ALA 67 Ca 0.00 -0.78 0.10 0.00 0.00 0.00 0.00 51.96 51.28 1jhb s ALA 67 Cb 0.00 0.29 0.38 0.00 0.00 0.00 0.00 23.12 23.79 1jhb s ALA 67 CO 0.00 -0.35 1.63 0.07 0.00 0.00 0.00 175.76 177.11 1jhb h ARG 68 N 3.43 0.04 -6.75 0.00 0.11 -1.82 -3.07 114.38 106.33 1jhb h ARG 68 Ca -0.33 -0.03 -0.53 0.00 0.10 0.00 0.00 59.98 59.19 1jhb h ARG 68 Cb 1.17 0.00 0.07 0.00 1.11 0.00 0.00 29.97 32.33 1jhb h ARG 68 CO 0.56 0.61 0.91 0.95 0.10 0.00 0.00 179.97 183.09 1jhb s THR 69 N -3.72 2.15 0.52 0.08 -4.23 -1.26 -4.79 115.64 104.40 1jhb s THR 69 Ca -0.02 0.12 -0.02 0.00 -1.18 0.00 0.00 61.69 60.59 1jhb s THR 69 Cb 0.13 -3.08 0.01 0.00 1.34 0.00 0.00 72.50 70.90 1jhb s THR 69 CO 0.76 0.02 0.78 0.68 -0.54 0.00 0.00 174.62 176.32 1jhb s VAL 70 N 0.36 3.60 1.21 2.29 -7.23 -1.26 -4.66 120.40 114.72 1jhb s VAL 70 Ca 0.66 -0.34 -0.14 0.00 -1.81 0.00 0.00 61.98 60.35 1jhb s VAL 70 Cb -0.47 -3.38 0.30 0.00 0.56 0.00 0.00 36.38 33.39 1jhb s VAL 70 CO 0.43 -0.31 1.01 -2.16 -0.31 0.00 0.00 175.10 173.75 1jhb s PRO 71 N -4.76 -1.31 -0.21 4.82 0.04 -1.26 -4.77 135.00 127.55 1jhb s PRO 71 Ca 0.52 0.70 -0.04 0.00 0.04 0.00 0.00 61.00 62.22 1jhb s PRO 71 Cb -0.10 -1.52 0.08 0.00 0.04 0.00 0.00 34.50 33.00 1jhb s PRO 71 CO 0.41 -3.94 0.16 0.50 0.04 0.00 0.00 177.00 174.16 1jhb s ARG 72 N -4.54 0.14 -0.02 4.56 6.06 -0.68 -4.32 118.95 120.16 1jhb s ARG 72 Ca 0.69 -0.04 -0.22 0.00 -2.50 0.00 0.00 55.73 53.66 1jhb s ARG 72 Cb -0.23 -1.44 -0.05 0.00 0.06 0.00 0.00 34.95 33.29 1jhb s ARG 72 CO 0.64 -0.74 0.64 0.08 -2.50 0.00 0.00 175.30 173.42 1jhb s VAL 73 N 2.22 4.94 -0.04 7.11 1.01 -1.13 -1.06 120.40 133.45 1jhb s VAL 73 Ca 0.05 1.33 0.04 0.00 0.00 0.00 0.00 61.98 63.41 1jhb s VAL 73 Cb -0.16 -3.98 -0.03 0.00 0.00 0.00 0.00 36.38 32.22 1jhb s VAL 73 CO -0.15 0.36 -0.15 -0.36 0.00 0.00 0.00 175.10 174.79 1jhb s PHE 74 N 0.14 2.66 -0.22 5.22 0.40 -0.05 -1.92 117.98 124.21 1jhb s PHE 74 Ca 0.33 -0.19 0.01 0.00 -0.60 0.00 0.00 56.93 56.49 1jhb s PHE 74 Cb -0.18 -1.61 0.05 0.00 0.51 0.00 0.00 43.02 41.79 1jhb s PHE 74 CO 0.18 0.17 -0.10 0.42 0.70 0.00 0.00 175.22 176.59 1jhb s ILE 75 N -0.74 1.74 -1.11 0.64 1.09 0.35 -1.85 121.20 121.33 1jhb s ILE 75 Ca 0.12 -1.17 -0.09 0.00 -1.10 0.00 0.00 60.65 58.40 1jhb s ILE 75 Cb -0.11 -1.85 -0.04 0.00 -1.06 0.00 0.00 42.46 39.40 1jhb s ILE 75 CO 0.01 0.10 0.87 0.61 -0.10 0.00 0.00 174.94 176.43 1jhb n GLY 76 N 4.63 -1.00 2.25 6.18 0.00 -0.58 -2.02 105.19 114.66 1jhb n GLY 76 Ca -0.14 0.48 -0.07 0.00 0.00 0.00 0.00 46.02 46.29 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 -3.65 -2.26 -4.56 1.61 4.81 -1.03 -4.63 118.16 108.45 1jhb n LYS 77 Ca -0.11 0.33 -0.23 0.00 -0.87 0.00 0.00 58.31 57.44 1jhb n LYS 77 Cb 0.62 -4.79 -0.16 0.00 0.02 0.00 0.00 35.03 30.73 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 -1.91 1.57 0.53 3.14 2.15 -0.86 -5.00 116.67 116.29 1jhb s ASP 78 Ca 0.00 -0.25 -0.20 0.00 0.43 0.00 0.00 52.55 52.53 1jhb s ASP 78 Cb 0.00 -0.45 -0.07 0.00 -0.30 0.00 0.00 42.92 42.11 1jhb s ASP 78 CO 0.00 0.09 1.11 0.00 -0.17 0.00 0.00 175.17 176.20 1jhb n ILE 80 N -1.22 0.00 0.00 0.00 -6.64 -0.81 -4.87 119.36 105.82 1jhb n ILE 80 Ca 0.11 -0.19 0.00 0.00 -1.77 0.00 0.00 62.75 60.90 1jhb n ILE 80 Cb 0.51 0.79 0.00 0.00 -1.44 0.00 0.00 39.64 39.50 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 1.42 0.53 0.00 3.28 0.00 -1.26 -4.77 105.19 104.39 1jhb n GLY 81 Ca 0.01 -2.20 0.00 0.00 0.00 0.00 0.00 46.02 43.84 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 0.18 0.47 -0.02 0.00 -1.26 -2.82 105.19 101.74 1jhb n GLY 82 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.61 1.02 -0.37 0.00 0.02 -1.98 0.19 113.55 111.83 1jhb h SER 84 Ca -0.14 -0.02 -0.09 0.00 -0.84 0.00 0.00 61.79 60.70 1jhb h SER 84 Cb 0.85 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 63.14 1jhb h SER 84 CO -0.08 0.72 -0.12 0.44 -1.14 0.00 0.00 176.83 176.65 1jhb h ASP 85 N 1.20 0.75 -0.46 3.07 5.19 -1.89 -1.23 116.42 123.04 1jhb h ASP 85 Ca 0.35 -0.38 -0.06 0.00 -0.62 0.00 0.00 57.03 56.33 1jhb h ASP 85 Cb -0.06 -0.20 -0.02 0.00 0.18 0.00 0.00 39.33 39.22 1jhb h ASP 85 CO -0.09 0.95 0.09 0.25 -3.12 0.00 0.00 179.24 177.32 1jhb h LEU 86 N 0.53 0.77 -0.03 1.55 7.12 -1.49 0.13 115.31 123.89 1jhb h LEU 86 Ca 0.09 -0.15 -0.00 0.00 0.13 0.00 0.00 57.88 57.95 1jhb h LEU 86 Cb 0.64 -0.20 -0.00 0.00 -0.53 0.00 0.00 40.66 40.57 1jhb h LEU 86 CO 0.04 0.78 0.00 0.58 -0.13 0.00 0.00 178.44 179.71 1jhb h VAL 87 N 0.78 1.22 -0.88 1.05 2.07 -0.52 -0.38 116.25 119.59 1jhb h VAL 87 Ca 0.17 -0.65 -0.02 0.00 0.82 0.00 0.00 66.70 67.01 1jhb h VAL 87 Cb 0.34 1.60 -0.04 0.00 -1.52 0.00 0.00 31.29 31.67 1jhb h VAL 87 CO 0.00 0.17 0.46 0.77 0.02 0.00 0.00 177.57 179.00 1jhb h SER 88 N -0.21 1.13 -0.56 0.57 4.64 -0.89 0.26 113.55 118.48 1jhb h SER 88 Ca 0.01 -0.12 0.08 0.00 -0.47 0.00 0.00 61.79 61.29 1jhb h SER 88 Cb 0.28 -0.29 -0.07 0.00 -0.31 0.00 0.00 62.40 62.02 1jhb h SER 88 CO 0.00 0.92 0.20 -0.07 -0.87 0.00 0.00 176.83 177.01 1jhb h LEU 89 N 1.25 0.19 0.10 5.97 3.38 -0.86 0.18 115.31 125.53 1jhb h LEU 89 Ca 0.31 0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.34 1jhb h LEU 89 Cb 0.07 0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.87 1jhb h LEU 89 CO -0.04 0.13 -0.05 -0.61 0.09 0.00 0.00 178.44 177.96 1jhb h GLN 90 N 0.38 -0.12 0.25 1.13 4.15 0.08 0.29 115.11 121.27 1jhb h GLN 90 Ca 0.27 0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.69 1jhb h GLN 90 Cb 0.32 0.03 0.00 0.00 0.21 0.00 0.00 27.48 28.04 1jhb h GLN 90 CO -0.28 0.34 -0.12 0.37 -1.93 0.00 0.00 178.83 177.21 1jhb h GLN 91 N -0.65 -0.33 0.00 1.69 -0.00 -0.37 -1.97 115.11 113.49 1jhb h GLN 91 Ca -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 58.65 58.66 1jhb h GLN 91 Cb 0.52 0.07 0.00 0.00 0.00 0.00 0.00 27.48 28.07 1jhb h GLN 91 CO 0.02 -0.08 0.00 0.45 0.00 0.00 0.00 178.83 179.23 1jhb n SER 92 N -5.15 0.00 0.00 -0.69 2.88 0.63 -4.89 113.62 106.41 1jhb n SER 92 Ca -0.09 -0.02 0.00 0.00 -1.33 0.00 0.00 58.87 57.43 1jhb n SER 92 Cb 0.22 -0.26 0.00 0.00 -0.75 0.00 0.00 64.21 63.42 1jhb n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jhb n GLY 93 N 0.20 0.24 0.28 0.46 0.00 -0.69 -4.88 105.19 100.80 1jhb n GLY 93 Ca 0.09 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.28 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 0.51 0.00 -0.91 1.61 4.57 -0.74 -2.82 114.58 116.80 1jhb h GLU 94 Ca 0.00 0.00 0.13 0.00 -1.18 0.00 0.00 59.36 58.31 1jhb h GLU 94 Cb 0.51 0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 29.03 1jhb h GLU 94 CO 0.00 0.05 0.58 1.25 -1.18 0.00 0.00 179.01 179.72 1jhb h LEU 95 N 0.00 0.73 -0.10 1.64 5.85 -1.05 -0.27 115.31 122.12 1jhb h LEU 95 Ca -0.00 0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.75 1jhb h LEU 95 Cb 0.36 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.28 1jhb h LEU 95 CO 0.01 0.38 0.03 -0.07 -0.34 0.00 0.00 178.44 178.45 1jhb h LEU 96 N 0.78 0.14 -0.27 2.25 -0.00 -1.74 0.24 115.31 116.71 1jhb h LEU 96 Ca 0.45 -0.22 -0.02 0.00 -0.00 0.00 0.00 57.88 58.09 1jhb h LEU 96 Cb 0.62 -0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 41.23 1jhb h LEU 96 CO -0.21 0.33 0.10 0.74 -0.00 0.00 0.00 178.44 179.39 1jhb h THR 97 N -0.05 1.18 -0.48 0.22 2.02 -1.61 0.72 112.91 114.91 1jhb h THR 97 Ca 0.03 -0.56 0.09 0.00 0.77 0.00 0.00 66.41 66.74 1jhb h THR 97 Cb 0.24 1.05 -0.10 0.00 -1.74 0.00 0.00 68.15 67.59 1jhb h THR 97 CO -0.00 0.19 -0.29 -0.09 0.37 0.00 0.00 175.52 175.69 1jhb h ARG 98 N 0.28 -0.18 -0.11 6.66 9.65 -0.89 -1.84 114.38 127.95 1jhb h ARG 98 Ca 0.09 0.01 -0.17 0.00 -1.10 0.00 0.00 59.98 58.82 1jhb h ARG 98 Cb 0.20 0.04 -0.01 0.00 -1.39 0.00 0.00 29.97 28.81 1jhb h ARG 98 CO -0.01 -0.12 -0.63 -0.07 2.80 0.00 0.00 179.97 181.94 1jhb h LEU 99 N -0.19 0.47 -1.93 3.80 4.07 -0.76 -3.10 115.31 117.69 1jhb h LEU 99 Ca 0.21 -0.28 0.03 0.00 0.08 0.00 0.00 57.88 57.92 1jhb h LEU 99 Cb 0.52 -0.14 -0.01 0.00 1.08 0.00 0.00 40.66 42.12 1jhb h LEU 99 CO -0.58 0.99 0.12 0.11 -1.08 0.00 0.00 178.44 177.99 1jhb h LYS 100 N 0.30 0.09 0.00 1.13 1.57 -0.16 -1.00 116.57 118.50 1jhb h LYS 100 Ca -0.01 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1jhb h LYS 100 Cb 1.18 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.47 1jhb h LYS 100 CO 0.11 0.06 0.26 0.37 -0.57 0.00 0.00 179.45 179.68 1jhb h GLN 101 N 0.10 0.00 -0.04 3.15 5.75 -1.27 -1.78 115.11 121.02 1jhb h GLN 101 Ca 0.08 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.58 1jhb h GLN 101 Cb 0.18 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.73 1jhb h GLN 101 CO -0.01 0.00 0.00 0.44 -2.65 0.00 0.00 178.83 176.61 1jhb n ILE 102 N -2.77 1.10 -2.13 2.39 -5.35 -0.39 -5.01 119.36 107.20 1jhb n ILE 102 Ca -0.02 -1.13 0.00 0.00 -0.27 0.00 0.00 62.75 61.33 1jhb n ILE 102 Cb 0.30 0.42 0.00 0.00 -1.74 0.00 0.00 39.64 38.62 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 -0.49 0.60 0.00 3.28 0.00 -0.67 -4.68 105.19 103.23 1jhb n GLY 103 Ca 0.03 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.51 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 -1.45 0.00 -1.86 4.61 0.00 -1.19 -4.75 120.51 115.87 1jhb n ALA 104 Ca 0.00 -0.11 -0.41 0.00 0.00 0.00 0.00 53.44 52.92 1jhb n ALA 104 Cb 0.49 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.92 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 -3.96 4.42 0.00 0.00 1.43 -1.26 -0.07 118.68 119.24 1jhb s LEU 105 Ca 0.00 2.59 0.00 0.00 -1.03 0.00 0.00 54.13 55.69 1jhb s LEU 105 Cb 0.00 -3.63 0.02 0.00 0.03 0.00 0.00 46.19 42.61 1jhb s LEU 105 CO 0.00 -0.56 0.52 1.67 0.23 0.00 0.00 176.35 178.21