#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 -0.25 0.00 10.64 -1.26 -1.91 117.38 124.60 1jhb n GLN 3 Ca 0.00 0.00 0.16 0.00 -1.83 0.00 0.00 57.00 55.33 1jhb n GLN 3 Cb 0.00 0.00 0.31 0.00 -0.86 0.00 0.00 30.24 29.69 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 0.00 -0.05 -0.33 2.61 4.07 -1.26 -0.71 120.64 124.97 1jhb n GLU 4 Ca 0.00 1.08 0.08 0.00 -0.06 0.00 0.00 57.16 58.26 1jhb n GLU 4 Cb 0.00 -1.80 0.24 0.00 -0.06 0.00 0.00 31.44 29.83 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 0.98 0.00 4.31 3.04 -1.81 0.49 116.94 123.95 1jhb h PHE 5 Ca 0.52 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 62.50 1jhb h PHE 5 Cb 1.22 -0.29 -0.00 0.00 2.56 0.00 0.00 35.95 39.44 1jhb h PHE 5 CO -0.23 0.30 -0.05 0.28 -2.02 0.00 0.00 178.31 176.60 1jhb h VAL 6 N 0.80 0.58 0.00 1.41 2.07 -1.17 -3.38 116.25 116.55 1jhb h VAL 6 Ca 0.49 -1.44 -0.00 0.00 0.82 0.00 0.00 66.70 66.57 1jhb h VAL 6 Cb 0.62 1.10 -0.00 0.00 -1.52 0.00 0.00 31.29 31.49 1jhb h VAL 6 CO -0.32 0.20 -0.02 -1.13 0.02 0.00 0.00 177.57 176.31 1jhb h ASN 7 N -1.00 0.00 0.00 0.57 -1.24 -0.08 -2.71 115.58 111.12 1jhb h ASN 7 Ca -0.01 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.00 1jhb h ASN 7 Cb 0.36 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.41 1jhb h ASN 7 CO -0.00 0.02 -1.20 0.00 -1.29 0.00 0.00 177.43 174.96 1jhb h LYS 9 N 0.00 1.01 -6.96 0.00 1.79 -1.60 -3.43 116.57 107.38 1jhb h LYS 9 Ca 0.00 -0.29 -0.51 0.00 -2.18 0.00 0.00 60.65 57.67 1jhb h LYS 9 Cb 0.44 -0.11 0.06 0.00 -1.58 0.00 0.00 32.23 31.04 1jhb h LYS 9 CO 0.00 0.97 0.50 0.42 -1.08 0.00 0.00 179.45 180.26 1jhb s ILE 10 N -5.07 3.10 0.10 1.86 1.01 -1.23 -4.94 121.20 116.03 1jhb s ILE 10 Ca -0.11 0.89 -0.10 0.00 0.00 0.00 0.00 60.65 61.33 1jhb s ILE 10 Cb 0.14 -3.48 0.00 0.00 0.01 0.00 0.00 42.46 39.13 1jhb s ILE 10 CO 0.84 0.05 0.23 0.00 0.00 0.00 0.00 174.94 176.07 1jhb s GLN 11 N -2.44 0.90 -1.12 2.79 1.03 -1.26 -4.93 119.66 114.62 1jhb s GLN 11 Ca 0.59 -0.92 -0.18 0.00 0.04 0.00 0.00 55.36 54.89 1jhb s GLN 11 Cb -0.30 0.37 -0.05 0.00 0.03 0.00 0.00 33.01 33.05 1jhb s GLN 11 CO 0.38 -0.30 2.04 -0.35 -2.54 0.00 0.00 175.29 174.51 1jhb n PRO 12 N -0.10 2.19 0.00 9.60 -0.04 -1.26 -2.85 135.00 142.55 1jhb n PRO 12 Ca -0.15 -2.31 0.00 0.00 -0.04 0.00 0.00 63.50 61.00 1jhb n PRO 12 Cb 0.63 -3.17 0.00 0.00 -0.04 0.00 0.00 33.50 30.91 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 4.51 0.00 3.36 0.55 0.00 -1.26 -4.94 105.19 107.41 1jhb n GLY 13 Ca 0.50 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.43 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 1.15 -0.66 1.61 1.02 -1.13 -4.95 119.74 116.77 1jhb s LYS 14 Ca 0.00 -0.94 -0.00 0.00 0.02 0.00 0.00 55.97 55.05 1jhb s LYS 14 Cb 0.00 0.43 0.17 0.00 -0.52 0.00 0.00 37.83 37.91 1jhb s LYS 14 CO 0.00 -0.44 0.47 0.08 -0.92 0.00 0.00 175.35 174.54 1jhb s VAL 15 N -3.88 3.52 0.02 3.17 1.01 0.43 -0.63 120.40 124.03 1jhb s VAL 15 Ca 0.09 -3.34 -0.21 0.00 0.00 0.00 0.00 61.98 58.53 1jhb s VAL 15 Cb 0.02 -3.29 -0.06 0.00 0.00 0.00 0.00 36.38 33.05 1jhb s VAL 15 CO -0.06 -0.91 0.62 -0.69 0.00 0.00 0.00 175.10 174.06 1jhb s VAL 16 N -0.49 4.85 -0.14 2.92 1.01 -0.82 -1.11 120.40 126.62 1jhb s VAL 16 Ca 0.20 1.31 -0.02 0.00 0.00 0.00 0.00 61.98 63.47 1jhb s VAL 16 Cb -0.18 -3.96 0.05 0.00 0.00 0.00 0.00 36.38 32.29 1jhb s VAL 16 CO -0.05 0.43 0.02 -0.69 0.00 0.00 0.00 175.10 174.80 1jhb s VAL 17 N -0.31 0.50 -0.04 2.92 1.01 0.48 -1.09 120.40 123.87 1jhb s VAL 17 Ca 0.32 -0.30 -0.26 0.00 0.00 0.00 0.00 61.98 61.74 1jhb s VAL 17 Cb -0.19 -0.85 -0.03 0.00 0.00 0.00 0.00 36.38 35.30 1jhb s VAL 17 CO 0.18 -0.00 0.81 -0.36 0.00 0.00 0.00 175.10 175.73 1jhb s PHE 18 N 1.89 3.61 0.17 5.22 0.08 0.00 -0.16 117.98 128.79 1jhb s PHE 18 Ca 0.02 1.42 -0.01 0.00 0.12 0.00 0.00 56.93 58.48 1jhb s PHE 18 Cb -0.15 -2.92 -0.04 0.00 -0.57 0.00 0.00 43.02 39.34 1jhb s PHE 18 CO -0.07 0.05 0.09 0.96 -0.10 0.00 0.00 175.22 176.16 1jhb s ILE 19 N 0.87 0.06 0.10 0.64 -5.25 -0.31 -1.02 121.20 116.29 1jhb s ILE 19 Ca 0.43 -1.96 0.09 0.00 -0.99 0.00 0.00 60.65 58.22 1jhb s ILE 19 Cb -0.19 -2.28 -0.03 0.00 2.95 0.00 0.00 42.46 42.90 1jhb s ILE 19 CO 0.22 -0.22 -0.22 -1.59 -1.79 0.00 0.00 174.94 171.33 1jhb s LYS 20 N -4.10 1.23 0.37 0.37 -2.85 -1.26 -0.54 119.74 112.96 1jhb s LYS 20 Ca 0.32 -1.18 0.23 0.00 -1.00 0.00 0.00 55.97 54.34 1jhb s LYS 20 Cb 0.07 -1.54 0.28 0.00 -2.06 0.00 0.00 37.83 34.59 1jhb s LYS 20 CO 0.07 0.36 1.48 -1.00 0.10 0.00 0.00 175.35 176.37 1jhb h PRO 21 N 4.13 0.00 -1.33 1.78 0.13 -1.98 -3.30 132.00 131.43 1jhb h PRO 21 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1jhb h PRO 21 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1jhb h PRO 21 CO 0.40 0.00 0.00 0.25 -0.23 0.00 0.00 178.00 178.42 1jhb n THR 22 N -2.95 0.89 -3.68 1.56 -2.24 -1.26 -4.72 114.28 101.89 1jhb n THR 22 Ca 0.03 -0.06 -0.16 0.00 -2.27 0.00 0.00 64.05 61.60 1jhb n THR 22 Cb 0.53 -0.96 -0.15 0.00 -2.10 0.00 0.00 70.33 67.65 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 8.18 0.00 0.05 0.00 0.13 -1.90 -3.01 132.00 135.45 1jhb h PRO 24 Ca -0.18 0.00 -0.25 0.00 -0.87 0.00 0.00 66.00 64.70 1jhb h PRO 24 Cb 1.12 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.27 1jhb h PRO 24 CO 0.18 0.00 -1.01 1.88 -0.23 0.00 0.00 178.00 178.82 1jhb h TYR 25 N 0.00 0.92 -0.36 1.56 0.05 -1.95 -0.14 116.97 117.05 1jhb h TYR 25 Ca 0.00 -0.54 0.01 0.00 0.05 0.00 0.00 58.73 58.25 1jhb h TYR 25 Cb 0.70 -0.09 -0.02 0.00 1.01 0.00 0.00 36.73 38.33 1jhb h TYR 25 CO 0.00 1.38 0.22 0.00 -1.05 0.00 0.00 178.16 178.70 1jhb h ARG 27 N 0.44 0.84 0.59 0.00 2.43 -1.44 0.14 114.38 117.38 1jhb h ARG 27 Ca 0.14 -0.05 -0.02 0.00 -0.81 0.00 0.00 59.98 59.23 1jhb h ARG 27 Cb -0.01 -0.19 -0.00 0.00 -0.42 0.00 0.00 29.97 29.34 1jhb h ARG 27 CO -0.06 0.55 -0.35 -0.09 -1.51 0.00 0.00 179.97 178.52 1jhb h ARG 28 N 0.86 -0.85 -0.75 0.20 9.65 -0.47 -1.07 114.38 121.95 1jhb h ARG 28 Ca 0.34 0.06 0.18 0.00 -1.10 0.00 0.00 59.98 59.46 1jhb h ARG 28 Cb 0.16 0.19 -0.04 0.00 -1.39 0.00 0.00 29.97 28.89 1jhb h ARG 28 CO -0.17 -0.57 0.51 0.00 2.80 0.00 0.00 179.97 182.55 1jhb h ALA 29 N -0.53 2.34 0.65 2.80 0.00 -0.88 0.16 119.26 123.80 1jhb h ALA 29 Ca -0.07 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1jhb h ALA 29 Cb 0.71 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1jhb h ALA 29 CO 0.08 -0.55 -0.48 0.37 0.00 0.00 0.00 179.25 178.67 1jhb h GLN 30 N 0.25 -1.04 -0.25 0.00 4.15 -0.41 0.42 115.11 118.22 1jhb h GLN 30 Ca 0.37 0.07 -0.04 0.00 0.77 0.00 0.00 58.65 59.82 1jhb h GLN 30 Cb 1.08 0.24 -0.01 0.00 0.21 0.00 0.00 27.48 29.00 1jhb h GLN 30 CO -0.09 -0.70 0.00 1.05 -1.93 0.00 0.00 178.83 177.17 1jhb h GLU 31 N -1.08 0.44 -0.63 1.69 -0.00 0.21 0.27 114.58 115.48 1jhb h GLU 31 Ca -0.09 -0.14 0.13 0.00 -0.00 0.00 0.00 59.36 59.27 1jhb h GLU 31 Cb 0.90 -0.04 -0.11 0.00 -0.00 0.00 0.00 28.75 29.50 1jhb h GLU 31 CO 0.03 0.61 -0.00 0.82 -0.00 0.00 0.00 179.01 180.47 1jhb h ILE 32 N 0.22 0.48 0.06 -1.06 2.04 -0.84 0.85 117.51 119.26 1jhb h ILE 32 Ca 0.07 -0.04 -0.00 0.00 1.00 0.00 0.00 64.86 65.89 1jhb h ILE 32 Cb 0.41 0.36 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1jhb h ILE 32 CO 0.01 0.02 -0.03 -0.07 0.00 0.00 0.00 178.15 178.08 1jhb h LEU 33 N 0.11 -0.07 -1.04 1.44 3.38 -0.61 -3.34 115.31 115.19 1jhb h LEU 33 Ca 0.33 -0.57 0.00 0.00 0.09 0.00 0.00 57.88 57.72 1jhb h LEU 33 Cb 0.53 0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1jhb h LEU 33 CO -0.54 0.61 0.00 -0.24 0.09 0.00 0.00 178.44 178.36 1jhb n SER 34 N -4.79 0.57 0.20 -0.43 2.88 0.93 -1.92 113.62 111.05 1jhb n SER 34 Ca -0.08 0.71 0.08 0.00 -1.33 0.00 0.00 58.87 58.24 1jhb n SER 34 Cb 0.31 -0.80 0.34 0.00 -0.75 0.00 0.00 64.21 63.31 1jhb n SER 34 CO 0.00 0.00 0.00 1.56 -1.23 0.00 0.00 175.04 175.37 1jhb h GLN 35 N 0.00 0.00 -7.09 -1.46 1.08 -0.96 -3.46 115.11 103.22 1jhb h GLN 35 Ca 0.00 0.00 -0.47 0.00 -1.45 0.00 0.00 58.65 56.73 1jhb h GLN 35 Cb 0.16 0.00 0.02 0.00 -0.05 0.00 0.00 27.48 27.61 1jhb h GLN 35 CO 0.00 0.29 0.38 -0.51 -0.95 0.00 0.00 178.83 178.04 1jhb s LEU 36 N -6.73 3.80 -1.41 1.46 1.43 -0.81 -4.93 118.68 111.48 1jhb s LEU 36 Ca 0.01 1.87 -0.14 0.00 -1.03 0.00 0.00 54.13 54.84 1jhb s LEU 36 Cb 0.10 -4.55 -0.01 0.00 0.03 0.00 0.00 46.19 41.76 1jhb s LEU 36 CO 0.67 -0.77 2.35 -0.81 0.23 0.00 0.00 176.35 178.02 1jhb n PRO 37 N -1.09 2.88 -3.20 1.29 -0.04 -1.26 -4.94 135.00 128.64 1jhb n PRO 37 Ca 0.09 -2.42 -0.29 0.00 -0.04 0.00 0.00 63.50 60.84 1jhb n PRO 37 Cb 0.53 -3.13 -0.03 0.00 -0.04 0.00 0.00 33.50 30.82 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 3.16 4.94 0.13 0.52 1.01 -1.26 -3.94 121.20 125.76 1jhb s ILE 38 Ca 0.52 0.26 -0.34 0.00 0.00 0.00 0.00 60.65 61.10 1jhb s ILE 38 Cb 0.15 -3.72 -0.14 0.00 0.01 0.00 0.00 42.46 38.76 1jhb s ILE 38 CO -0.06 -0.36 1.62 0.29 0.00 0.00 0.00 174.94 176.43 1jhb n LYS 39 N -0.97 2.16 -1.76 2.79 4.76 0.14 -4.86 118.16 120.43 1jhb n LYS 39 Ca -0.00 0.78 -0.41 0.00 -2.87 0.00 0.00 58.31 55.80 1jhb n LYS 39 Cb 0.54 -2.56 -0.01 0.00 -1.84 0.00 0.00 35.03 31.15 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 3.83 2.73 -0.59 1.97 0.00 -1.26 -1.94 117.38 122.12 1jhb n GLN 40 Ca 0.18 0.97 0.00 0.00 -0.00 0.00 0.00 57.00 58.15 1jhb n GLN 40 Cb 0.29 -2.75 0.00 0.00 0.00 0.00 0.00 30.24 27.78 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 1.78 1.64 0.20 1.69 0.00 -1.26 -4.88 105.19 104.37 1jhb n GLY 41 Ca 0.07 0.00 -0.17 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 0.84 -8.68 0.99 3.38 -1.75 -3.43 115.31 106.66 1jhb h LEU 42 Ca 0.00 -0.64 -0.59 0.00 0.09 0.00 0.00 57.88 56.74 1jhb h LEU 42 Cb 0.00 -0.25 -0.10 0.00 0.09 0.00 0.00 40.66 40.40 1jhb h LEU 42 CO 0.00 1.35 0.67 -0.22 0.09 0.00 0.00 178.44 180.34 1jhb s LEU 43 N -8.45 3.91 -0.17 1.67 1.98 -1.26 -0.43 118.68 115.94 1jhb s LEU 43 Ca -0.11 0.21 0.01 0.00 -2.89 0.00 0.00 54.13 51.34 1jhb s LEU 43 Cb 0.07 -3.29 0.02 0.00 0.66 0.00 0.00 46.19 43.66 1jhb s LEU 43 CO 0.88 -1.10 -0.18 -0.70 -1.89 0.00 0.00 176.35 173.36 1jhb s GLU 44 N 3.94 2.76 -0.79 1.98 2.12 -0.26 -4.99 118.70 123.45 1jhb s GLU 44 Ca 0.40 -0.74 -0.20 0.00 0.36 0.00 0.00 54.97 54.79 1jhb s GLU 44 Cb -0.09 -2.41 0.11 0.00 0.26 0.00 0.00 34.13 32.00 1jhb s GLU 44 CO 0.28 -0.21 1.01 -0.06 -0.54 0.00 0.00 175.26 175.74 1jhb s PHE 45 N 1.33 2.96 -0.51 5.30 0.08 -1.26 -0.38 117.98 125.50 1jhb s PHE 45 Ca 0.04 -1.05 -0.25 0.00 0.12 0.00 0.00 56.93 55.79 1jhb s PHE 45 Cb -0.13 -4.25 0.03 0.00 -0.57 0.00 0.00 43.02 38.11 1jhb s PHE 45 CO -0.12 -1.52 0.95 0.08 -0.10 0.00 0.00 175.22 174.52 1jhb s VAL 46 N 3.14 4.41 -0.42 -0.44 1.01 0.78 -4.90 120.40 123.97 1jhb s VAL 46 Ca 0.26 0.56 -0.28 0.00 0.00 0.00 0.00 61.98 62.52 1jhb s VAL 46 Cb -0.12 -4.50 -0.01 0.00 0.00 0.00 0.00 36.38 31.76 1jhb s VAL 46 CO -0.01 -0.99 1.67 -0.62 0.00 0.00 0.00 175.10 175.15 1jhb s ASP 47 N 2.56 5.93 0.30 3.32 -1.08 -1.26 -1.16 116.67 125.28 1jhb s ASP 47 Ca 0.35 0.93 0.24 0.00 -0.52 0.00 0.00 52.55 53.55 1jhb s ASP 47 Cb -0.11 -2.53 1.06 0.00 -1.46 0.00 0.00 42.92 39.88 1jhb s ASP 47 CO 0.23 -1.74 1.74 0.16 0.52 0.00 0.00 175.17 176.08 1jhb h ILE 48 N 6.69 0.00 -0.00 4.11 3.07 -1.20 -2.58 117.51 127.60 1jhb h ILE 48 Ca -0.30 -0.22 0.00 0.00 1.55 0.00 0.00 64.86 65.89 1jhb h ILE 48 Cb 1.14 0.94 0.00 0.00 -0.27 0.00 0.00 36.82 38.64 1jhb h ILE 48 CO 1.09 0.00 -0.68 0.35 -1.05 0.00 0.00 178.15 177.86 1jhb n THR 49 N -2.32 0.00 -1.98 0.16 -2.24 -1.26 -1.79 114.28 104.84 1jhb n THR 49 Ca 0.01 -0.02 -0.42 0.00 -2.27 0.00 0.00 64.05 61.35 1jhb n THR 49 Cb 0.21 0.62 0.00 0.00 -2.10 0.00 0.00 70.33 69.05 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jhb n ALA 50 N -1.35 4.97 -0.92 6.98 0.00 -0.97 -4.64 120.51 124.58 1jhb n ALA 50 Ca 0.06 -3.87 0.00 0.00 0.00 0.00 0.00 53.44 49.62 1jhb n ALA 50 Cb 0.34 -3.56 0.00 0.00 0.00 0.00 0.00 19.45 16.24 1jhb n ALA 50 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1jhb n THR 51 N 5.46 0.00 0.00 0.00 -2.24 -1.26 -4.88 114.28 111.36 1jhb n THR 51 Ca 0.51 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.29 1jhb n THR 51 Cb 0.41 -0.87 0.00 0.00 -2.10 0.00 0.00 70.33 67.77 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 -0.79 0.00 -3.12 3.42 2.85 -1.26 -5.06 115.26 111.30 1jhb n ASN 52 Ca 0.00 0.00 0.02 0.00 -0.11 0.00 0.00 54.58 54.49 1jhb n ASN 52 Cb 0.39 0.00 -0.00 0.00 1.24 0.00 0.00 39.78 41.41 1jhb n ASN 52 CO 0.00 0.00 0.00 -1.00 -2.11 0.00 0.00 177.26 174.15 1jhb s HIS 53 N 0.00 -1.46 0.07 1.20 3.76 -1.26 -5.06 115.29 112.54 1jhb s HIS 53 Ca 0.00 0.43 -0.23 0.00 -0.15 0.00 0.00 55.06 55.11 1jhb s HIS 53 Cb 0.00 0.26 -0.09 0.00 1.11 0.00 0.00 32.58 33.86 1jhb s HIS 53 CO 0.00 -0.94 1.36 0.00 -0.85 0.00 0.00 174.74 174.31 1jhb h THR 54 N 4.95 0.00 -0.42 1.30 1.03 -1.71 0.78 112.91 118.84 1jhb h THR 54 Ca 0.01 0.00 0.12 0.00 -0.01 0.00 0.00 66.41 66.53 1jhb h THR 54 Cb 1.19 0.00 -0.02 0.00 -1.07 0.00 0.00 68.15 68.25 1jhb h THR 54 CO 0.07 0.00 0.38 -1.13 -0.01 0.00 0.00 175.52 174.83 1jhb h ASN 55 N -0.45 0.00 0.33 0.00 -0.73 -1.97 0.27 115.58 113.03 1jhb h ASN 55 Ca 0.01 0.00 -0.31 0.00 1.87 0.00 0.00 56.30 57.87 1jhb h ASN 55 Cb 0.48 0.00 -0.06 0.00 0.27 0.00 0.00 38.32 39.01 1jhb h ASN 55 CO -0.23 0.00 -1.92 -1.84 -0.37 0.00 0.00 177.43 173.06 1jhb n GLU 56 N -3.96 0.65 -0.20 6.67 0.28 -1.08 -3.33 120.64 119.67 1jhb n GLU 56 Ca 0.07 0.19 0.01 0.00 -0.16 0.00 0.00 57.16 57.27 1jhb n GLU 56 Cb 0.57 -1.70 0.27 0.00 1.43 0.00 0.00 31.44 32.00 1jhb n GLU 56 CO 0.00 0.00 0.00 0.82 -0.16 0.00 0.00 177.13 177.79 1jhb h ILE 57 N 0.00 1.17 0.15 3.84 2.04 0.38 -1.01 117.51 124.08 1jhb h ILE 57 Ca -0.36 -0.33 -0.01 0.00 1.00 0.00 0.00 64.86 65.16 1jhb h ILE 57 Cb 2.06 0.12 0.00 0.00 -0.74 0.00 0.00 36.82 38.26 1jhb h ILE 57 CO 0.06 0.18 -0.07 1.56 0.00 0.00 0.00 178.15 179.88 1jhb h GLN 58 N 0.97 -0.19 -0.12 2.37 1.08 -0.61 0.23 115.11 118.84 1jhb h GLN 58 Ca 0.27 0.01 0.05 0.00 -1.45 0.00 0.00 58.65 57.53 1jhb h GLN 58 Cb -0.08 0.04 -0.06 0.00 -0.05 0.00 0.00 27.48 27.33 1jhb h GLN 58 CO -0.06 -0.01 -0.26 0.22 -0.95 0.00 0.00 178.83 177.77 1jhb h ASP 59 N -0.34 -0.80 -0.88 1.46 3.58 -1.50 -2.13 116.42 115.80 1jhb h ASP 59 Ca -0.02 0.12 0.06 0.00 0.42 0.00 0.00 57.03 57.61 1jhb h ASP 59 Cb 0.27 0.35 -0.06 0.00 1.72 0.00 0.00 39.33 41.61 1jhb h ASP 59 CO 0.03 -0.31 0.55 0.22 -2.88 0.00 0.00 179.24 176.86 1jhb h TYR 60 N -0.33 1.03 -0.44 0.28 3.20 -0.94 -1.28 116.97 118.48 1jhb h TYR 60 Ca 0.10 0.03 -0.05 0.00 3.14 0.00 0.00 58.73 61.94 1jhb h TYR 60 Cb 0.48 -0.33 -0.02 0.00 1.54 0.00 0.00 36.73 38.39 1jhb h TYR 60 CO -0.35 0.53 0.06 -0.07 -1.64 0.00 0.00 178.16 176.69 1jhb h LEU 61 N 1.02 0.64 -0.76 2.82 3.38 -0.10 0.73 115.31 123.05 1jhb h LEU 61 Ca 0.38 -0.12 -0.08 0.00 0.09 0.00 0.00 57.88 58.15 1jhb h LEU 61 Cb 0.15 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 1jhb h LEU 61 CO -0.17 0.67 0.07 -0.61 0.09 0.00 0.00 178.44 178.50 1jhb h GLN 62 N 0.66 1.02 0.21 1.13 4.15 -0.67 0.79 115.11 122.40 1jhb h GLN 62 Ca 0.14 -0.28 -0.01 0.00 0.77 0.00 0.00 58.65 59.28 1jhb h GLN 62 Cb 0.32 -0.12 0.00 0.00 0.21 0.00 0.00 27.48 27.89 1jhb h GLN 62 CO 0.01 0.95 -0.10 0.37 -1.93 0.00 0.00 178.83 178.13 1jhb h GLN 63 N 0.95 -0.27 0.06 1.69 5.75 -0.44 -1.85 115.11 121.00 1jhb h GLN 63 Ca 0.19 0.02 -0.00 0.00 -0.15 0.00 0.00 58.65 58.70 1jhb h GLN 63 Cb 0.45 0.06 0.00 0.00 1.07 0.00 0.00 27.48 29.06 1jhb h GLN 63 CO 0.02 -0.06 -0.03 1.25 -2.65 0.00 0.00 178.83 177.36 1jhb h LEU 64 N -0.44 -0.07 0.00 -2.39 5.85 -0.83 -3.38 115.31 114.04 1jhb h LEU 64 Ca -0.03 -0.55 0.00 0.00 0.84 0.00 0.00 57.88 58.14 1jhb h LEU 64 Cb 0.34 0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.39 1jhb h LEU 64 CO 0.05 0.62 -1.40 0.35 -0.34 0.00 0.00 178.44 177.71 1jhb n THR 65 N -4.79 0.09 -0.06 1.05 -2.24 0.27 -4.97 114.28 103.62 1jhb n THR 65 Ca -0.08 -0.30 0.00 0.00 -2.27 0.00 0.00 64.05 61.40 1jhb n THR 65 Cb 0.30 0.28 0.00 0.00 -2.10 0.00 0.00 70.33 68.82 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 1.35 0.60 3.54 3.38 0.00 -0.70 -5.02 105.19 108.35 1jhb n GLY 66 Ca -0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.11 -1.85 -0.10 4.61 0.00 -1.23 -4.92 121.76 116.16 1jhb s ALA 67 Ca 0.00 1.37 0.15 0.00 0.00 0.00 0.00 51.96 53.48 1jhb s ALA 67 Cb 0.00 -0.25 -0.12 0.00 0.00 0.00 0.00 23.12 22.75 1jhb s ALA 67 CO 0.00 -0.40 0.93 0.07 0.00 0.00 0.00 175.76 176.36 1jhb h ARG 68 N 2.59 0.00 -6.70 0.00 0.11 -1.78 -3.16 114.38 105.44 1jhb h ARG 68 Ca -0.22 0.00 -0.54 0.00 0.10 0.00 0.00 59.98 59.32 1jhb h ARG 68 Cb 1.17 0.00 0.08 0.00 1.11 0.00 0.00 29.97 32.33 1jhb h ARG 68 CO 0.34 0.39 0.87 0.25 0.10 0.00 0.00 179.97 181.91 1jhb n THR 69 N -2.99 0.67 -3.81 0.08 -2.24 -1.26 -4.84 114.28 99.89 1jhb n THR 69 Ca -0.08 -0.17 -0.20 0.00 -2.27 0.00 0.00 64.05 61.33 1jhb n THR 69 Cb 0.85 -1.86 -0.02 0.00 -2.10 0.00 0.00 70.33 67.20 1jhb n THR 69 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 1jhb s VAL 70 N 0.36 4.75 0.79 2.28 -7.23 -1.26 -4.33 120.40 115.75 1jhb s VAL 70 Ca 0.69 -1.04 -0.14 0.00 -1.81 0.00 0.00 61.98 59.68 1jhb s VAL 70 Cb -0.54 -3.65 0.07 0.00 0.56 0.00 0.00 36.38 32.82 1jhb s VAL 70 CO 0.44 -0.27 1.21 -2.16 -0.31 0.00 0.00 175.10 174.01 1jhb s PRO 71 N -4.03 1.75 -0.23 4.82 0.04 -1.26 -4.62 135.00 131.47 1jhb s PRO 71 Ca 0.38 1.78 0.02 0.00 0.04 0.00 0.00 61.00 63.22 1jhb s PRO 71 Cb -0.09 -1.79 0.05 0.00 0.04 0.00 0.00 34.50 32.71 1jhb s PRO 71 CO 0.29 -2.14 -0.13 1.03 0.04 0.00 0.00 177.00 176.09 1jhb s ARG 72 N -4.06 2.41 -0.25 4.56 1.81 -0.19 -3.60 118.95 119.63 1jhb s ARG 72 Ca 0.74 -1.11 -0.10 0.00 -1.72 0.00 0.00 55.73 53.53 1jhb s ARG 72 Cb -0.29 -2.72 -0.05 0.00 -0.45 0.00 0.00 34.95 31.44 1jhb s ARG 72 CO 0.49 -0.44 0.16 0.08 -0.68 0.00 0.00 175.30 174.91 1jhb s VAL 73 N 1.21 5.31 -0.43 3.52 1.01 -1.06 -0.82 120.40 129.14 1jhb s VAL 73 Ca -0.04 0.17 -0.10 0.00 0.00 0.00 0.00 61.98 62.01 1jhb s VAL 73 Cb -0.17 -3.49 0.08 0.00 0.00 0.00 0.00 36.38 32.80 1jhb s VAL 73 CO -0.08 0.33 0.29 -0.36 0.00 0.00 0.00 175.10 175.28 1jhb s PHE 74 N 1.21 3.34 -0.20 5.22 0.08 -0.25 -1.11 117.98 126.26 1jhb s PHE 74 Ca 0.07 -1.51 -0.26 0.00 0.12 0.00 0.00 56.93 55.35 1jhb s PHE 74 Cb -0.14 -3.08 -0.01 0.00 -0.57 0.00 0.00 43.02 39.23 1jhb s PHE 74 CO 0.06 -0.87 0.87 0.42 -0.10 0.00 0.00 175.22 175.60 1jhb s ILE 75 N 1.44 4.83 -0.22 0.64 1.09 -0.82 -1.94 121.20 126.23 1jhb s ILE 75 Ca 0.04 1.68 -0.20 0.00 -1.10 0.00 0.00 60.65 61.07 1jhb s ILE 75 Cb -0.24 -4.16 0.03 0.00 -1.06 0.00 0.00 42.46 37.03 1jhb s ILE 75 CO 0.02 -0.04 0.33 0.61 -0.10 0.00 0.00 174.94 175.76 1jhb n GLY 76 N 3.53 0.10 1.68 6.18 0.00 0.20 -1.01 105.19 115.87 1jhb n GLY 76 Ca 0.06 0.57 -0.08 0.00 0.00 0.00 0.00 46.02 46.58 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 -0.04 -1.32 -4.21 1.61 4.81 -1.21 -4.57 118.16 113.24 1jhb n LYS 77 Ca -0.04 0.44 -0.25 0.00 -0.87 0.00 0.00 58.31 57.59 1jhb n LYS 77 Cb 0.35 -4.63 -0.17 0.00 0.02 0.00 0.00 35.03 30.61 1jhb n LYS 77 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1jhb s ASP 78 N -1.69 1.80 -0.20 3.14 1.01 -0.18 -5.01 116.67 115.55 1jhb s ASP 78 Ca 0.00 -0.26 -0.29 0.00 0.71 0.00 0.00 52.55 52.71 1jhb s ASP 78 Cb 0.00 -0.75 -0.04 0.00 1.01 0.00 0.00 42.92 43.14 1jhb s ASP 78 CO 0.00 -0.05 1.86 0.00 0.21 0.00 0.00 175.17 177.18 1jhb h ILE 80 N 6.45 0.21 0.00 0.00 -0.00 -1.47 -3.49 117.51 119.22 1jhb h ILE 80 Ca -0.38 -1.33 0.00 0.00 -0.00 0.00 0.00 64.86 63.15 1jhb h ILE 80 Cb 1.19 1.95 0.00 0.00 -0.00 0.00 0.00 36.82 39.96 1jhb h ILE 80 CO 0.99 0.12 0.00 0.61 -0.00 0.00 0.00 178.15 179.87 1jhb n GLY 81 N 1.17 0.85 0.00 0.16 0.00 -1.26 -4.78 105.19 101.33 1jhb n GLY 81 Ca 0.01 -1.99 0.00 0.00 0.00 0.00 0.00 46.02 44.04 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 1.14 0.31 -0.02 0.00 -1.26 -2.58 105.19 102.78 1jhb n GLY 82 Ca 0.00 -1.98 0.02 0.00 0.00 0.00 0.00 46.02 44.06 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 0.64 0.66 -0.23 0.00 0.87 -1.94 0.46 113.55 114.01 1jhb h SER 84 Ca 0.17 -0.69 -0.02 0.00 -1.23 0.00 0.00 61.79 60.02 1jhb h SER 84 Cb 0.01 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 61.76 1jhb h SER 84 CO -0.03 1.25 0.08 0.44 -0.53 0.00 0.00 176.83 178.04 1jhb h ASP 85 N 0.13 0.33 -0.93 6.23 3.32 -1.86 -2.49 116.42 121.15 1jhb h ASP 85 Ca -0.06 -0.19 0.13 0.00 0.02 0.00 0.00 57.03 56.93 1jhb h ASP 85 Cb 1.29 -0.09 -0.09 0.00 0.22 0.00 0.00 39.33 40.67 1jhb h ASP 85 CO 0.13 0.44 0.55 0.25 -1.72 0.00 0.00 179.24 178.89 1jhb h LEU 86 N 0.21 0.78 -0.29 1.55 7.12 -0.80 0.13 115.31 124.01 1jhb h LEU 86 Ca 0.08 0.06 0.04 0.00 0.13 0.00 0.00 57.88 58.18 1jhb h LEU 86 Cb 0.22 -0.09 -0.04 0.00 -0.53 0.00 0.00 40.66 40.22 1jhb h LEU 86 CO -0.00 0.39 0.07 0.58 -0.13 0.00 0.00 178.44 179.35 1jhb h VAL 87 N 0.85 0.88 -0.32 1.05 2.07 -0.67 0.46 116.25 120.56 1jhb h VAL 87 Ca 0.48 -0.06 0.01 0.00 0.82 0.00 0.00 66.70 67.94 1jhb h VAL 87 Cb 0.53 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 30.97 1jhb h VAL 87 CO -0.29 0.03 0.19 0.28 0.02 0.00 0.00 177.57 177.80 1jhb h SER 88 N 0.18 0.32 -0.96 0.57 0.02 -0.36 0.27 113.55 113.59 1jhb h SER 88 Ca 0.13 -0.00 0.04 0.00 -0.84 0.00 0.00 61.79 61.12 1jhb h SER 88 Cb 0.13 -0.07 -0.06 0.00 0.14 0.00 0.00 62.40 62.54 1jhb h SER 88 CO -0.16 0.23 0.62 -0.07 -1.14 0.00 0.00 176.83 176.31 1jhb h LEU 89 N 0.40 1.04 0.24 5.07 4.07 -0.84 0.11 115.31 125.39 1jhb h LEU 89 Ca 0.12 -0.01 -0.01 0.00 0.08 0.00 0.00 57.88 58.06 1jhb h LEU 89 Cb -0.01 -0.24 0.00 0.00 1.08 0.00 0.00 40.66 41.49 1jhb h LEU 89 CO -0.05 0.71 -0.11 -0.61 -1.08 0.00 0.00 178.44 177.30 1jhb h GLN 90 N 1.21 -0.31 -0.71 1.13 5.75 -0.05 0.14 115.11 122.26 1jhb h GLN 90 Ca 0.38 0.02 0.08 0.00 -0.15 0.00 0.00 58.65 58.98 1jhb h GLN 90 Cb -0.00 0.07 -0.07 0.00 1.07 0.00 0.00 27.48 28.55 1jhb h GLN 90 CO -0.12 -0.21 0.38 0.37 -2.65 0.00 0.00 178.83 176.60 1jhb h GLN 91 N -0.38 0.65 -0.01 1.69 -0.00 -0.37 -1.09 115.11 115.60 1jhb h GLN 91 Ca -0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 58.65 58.58 1jhb h GLN 91 Cb 0.25 -0.15 0.00 0.00 0.00 0.00 0.00 27.48 27.58 1jhb h GLN 91 CO 0.05 0.43 -0.29 0.45 0.00 0.00 0.00 178.83 179.47 1jhb n SER 92 N -4.81 1.51 0.00 -0.69 2.88 0.36 -4.99 113.62 107.88 1jhb n SER 92 Ca 0.10 -1.21 0.00 0.00 -1.33 0.00 0.00 58.87 56.43 1jhb n SER 92 Cb 0.23 0.23 0.00 0.00 -0.75 0.00 0.00 64.21 63.92 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 1.35 0.73 0.26 0.46 0.00 -0.41 -4.92 105.19 102.66 1jhb n GLY 93 Ca 0.12 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.23 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 2.39 0.00 -0.94 1.61 4.81 -1.18 -2.24 114.58 119.03 1jhb h GLU 94 Ca 0.00 0.00 0.15 0.00 -0.13 0.00 0.00 59.36 59.38 1jhb h GLU 94 Cb 0.00 0.00 -0.08 0.00 0.63 0.00 0.00 28.75 29.30 1jhb h GLU 94 CO 0.00 0.05 0.60 1.25 -0.73 0.00 0.00 179.01 180.18 1jhb h LEU 95 N 0.00 0.72 0.04 1.64 5.85 -1.15 -0.41 115.31 122.00 1jhb h LEU 95 Ca -0.00 0.05 -0.00 0.00 0.84 0.00 0.00 57.88 58.77 1jhb h LEU 95 Cb 0.10 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.04 1jhb h LEU 95 CO 0.01 0.35 -0.02 -0.07 -0.34 0.00 0.00 178.44 178.36 1jhb h LEU 96 N 0.75 -0.04 -0.26 2.25 -0.00 -1.62 0.53 115.31 116.92 1jhb h LEU 96 Ca 0.48 -0.41 0.00 0.00 -0.00 0.00 0.00 57.88 57.96 1jhb h LEU 96 Cb 0.74 0.01 -0.01 0.00 -0.00 0.00 0.00 40.66 41.39 1jhb h LEU 96 CO -0.25 0.39 0.16 0.74 -0.00 0.00 0.00 178.44 179.49 1jhb h THR 97 N -0.49 1.08 -0.37 0.22 2.02 -1.62 0.04 112.91 113.79 1jhb h THR 97 Ca -0.01 -0.18 0.08 0.00 0.77 0.00 0.00 66.41 67.07 1jhb h THR 97 Cb 0.45 0.74 -0.08 0.00 -1.74 0.00 0.00 68.15 67.52 1jhb h THR 97 CO 0.01 0.08 -0.21 -0.09 0.37 0.00 0.00 175.52 175.68 1jhb h ARG 98 N 0.33 -0.14 -0.28 6.66 9.65 -0.95 0.18 114.38 129.83 1jhb h ARG 98 Ca 0.09 0.01 -0.03 0.00 -1.10 0.00 0.00 59.98 58.96 1jhb h ARG 98 Cb -0.01 0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 28.59 1jhb h ARG 98 CO -0.02 -0.09 0.08 -0.07 2.80 0.00 0.00 179.97 182.67 1jhb h LEU 99 N -0.15 0.42 -1.59 3.80 3.38 -0.71 -3.04 115.31 117.43 1jhb h LEU 99 Ca 0.18 -0.22 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 1jhb h LEU 99 Cb 0.43 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.06 1jhb h LEU 99 CO -0.46 0.53 -0.22 0.11 0.09 0.00 0.00 178.44 178.49 1jhb h LYS 100 N 0.29 0.00 -0.67 1.13 1.57 -0.25 -0.36 116.57 118.27 1jhb h LYS 100 Ca 0.09 0.00 0.14 0.00 -1.87 0.00 0.00 60.65 59.01 1jhb h LYS 100 Cb 0.26 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.53 1jhb h LYS 100 CO -0.00 0.22 0.45 0.37 -0.57 0.00 0.00 179.45 179.92 1jhb h GLN 101 N 0.00 0.31 -0.58 3.15 5.75 -0.86 -0.66 115.11 122.22 1jhb h GLN 101 Ca -0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.48 1jhb h GLN 101 Cb 0.48 -0.07 0.00 0.00 1.07 0.00 0.00 27.48 28.96 1jhb h GLN 101 CO 0.03 0.20 0.00 0.44 -2.65 0.00 0.00 178.83 176.85 1jhb n ILE 102 N -4.45 0.77 -1.07 2.39 -5.35 -0.18 -4.93 119.36 106.54 1jhb n ILE 102 Ca 0.12 -0.80 -0.02 0.00 -0.27 0.00 0.00 62.75 61.78 1jhb n ILE 102 Cb 0.51 0.46 -0.01 0.00 -1.74 0.00 0.00 39.64 38.86 1jhb n ILE 102 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1jhb n GLY 103 N 1.47 0.57 0.25 3.28 0.00 -0.25 -4.72 105.19 105.79 1jhb n GLY 103 Ca 0.20 -0.74 -0.09 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.70 -2.63 4.61 0.00 -1.67 -3.41 119.26 115.46 1jhb h ALA 104 Ca -0.05 -0.13 -0.53 0.00 0.00 0.00 0.00 54.91 54.21 1jhb h ALA 104 Cb 0.18 0.23 0.03 0.00 0.00 0.00 0.00 17.79 18.23 1jhb h ALA 104 CO 0.07 -0.65 0.64 -0.51 0.00 0.00 0.00 179.25 178.80 1jhb s LEU 105 N -8.35 4.41 0.00 0.00 1.43 -1.26 0.26 118.68 115.17 1jhb s LEU 105 Ca -0.09 2.33 0.11 0.00 -1.03 0.00 0.00 54.13 55.46 1jhb s LEU 105 Cb 0.01 -3.60 0.68 0.00 0.03 0.00 0.00 46.19 43.31 1jhb s LEU 105 CO 0.26 -0.52 1.12 1.67 0.23 0.00 0.00 176.35 179.11