#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 0.80 0.15 0.00 10.64 -1.26 -2.82 117.38 124.89 1jhb n GLN 3 Ca 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.17 1jhb n GLN 3 Cb 0.00 -1.14 0.00 0.00 -0.86 0.00 0.00 30.24 28.24 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 0.53 0.00 -0.16 2.61 2.13 -1.26 -4.53 120.64 119.96 1jhb n GLU 4 Ca 0.00 0.00 -0.06 0.00 0.66 0.00 0.00 57.16 57.76 1jhb n GLU 4 Cb 0.37 0.00 0.03 0.00 0.27 0.00 0.00 31.44 32.11 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 0.52 0.01 4.31 3.04 -1.98 0.27 116.94 123.10 1jhb h PHE 5 Ca 0.00 0.02 -0.02 0.00 3.98 0.00 0.00 57.97 61.95 1jhb h PHE 5 Cb 0.00 -0.17 0.00 0.00 2.56 0.00 0.00 35.95 38.34 1jhb h PHE 5 CO 0.00 0.29 -0.08 0.28 -2.02 0.00 0.00 178.31 176.78 1jhb h VAL 6 N 0.56 1.76 -0.16 1.41 2.07 -1.87 -3.31 116.25 116.70 1jhb h VAL 6 Ca 0.20 -2.36 -0.01 0.00 0.82 0.00 0.00 66.70 65.35 1jhb h VAL 6 Cb 0.03 3.35 -0.01 0.00 -1.52 0.00 0.00 31.29 33.15 1jhb h VAL 6 CO -0.10 0.61 0.08 -1.13 0.02 0.00 0.00 177.57 177.05 1jhb h ASN 7 N -0.96 0.20 1.28 0.57 -0.73 -1.63 -1.79 115.58 112.52 1jhb h ASN 7 Ca -0.02 -0.12 -0.03 0.00 1.87 0.00 0.00 56.30 58.01 1jhb h ASN 7 Cb 1.04 -0.05 -0.00 0.00 0.27 0.00 0.00 38.32 39.58 1jhb h ASN 7 CO 0.00 0.26 -0.14 0.00 -0.37 0.00 0.00 177.43 177.19 1jhb h LYS 9 N 0.00 0.21 -7.09 0.00 6.56 -1.43 -3.43 116.57 111.39 1jhb h LYS 9 Ca -0.00 -0.05 -0.53 0.00 -1.06 0.00 0.00 60.65 59.01 1jhb h LYS 9 Cb 0.81 -0.03 0.11 0.00 -0.57 0.00 0.00 32.23 32.56 1jhb h LYS 9 CO 0.02 0.39 0.48 0.42 -2.06 0.00 0.00 179.45 178.69 1jhb s ILE 10 N -5.25 2.60 0.02 1.86 1.01 -0.98 -4.96 121.20 115.51 1jhb s ILE 10 Ca -0.14 0.38 -0.08 0.00 0.00 0.00 0.00 60.65 60.81 1jhb s ILE 10 Cb 0.06 -3.15 -0.00 0.00 0.01 0.00 0.00 42.46 39.37 1jhb s ILE 10 CO 0.70 -0.08 0.15 -1.58 0.00 0.00 0.00 174.94 174.14 1jhb s GLN 11 N -3.30 0.58 0.91 2.79 0.74 -1.26 -4.99 119.66 115.13 1jhb s GLN 11 Ca 0.77 -0.55 -0.10 0.00 0.05 0.00 0.00 55.36 55.53 1jhb s GLN 11 Cb -0.31 0.24 0.14 0.00 1.10 0.00 0.00 33.01 34.18 1jhb s GLN 11 CO 0.34 -0.15 1.13 -1.25 -0.55 0.00 0.00 175.29 174.80 1jhb s PRO 12 N -2.05 1.05 -1.52 1.67 0.04 -1.26 -3.15 135.00 129.79 1jhb s PRO 12 Ca -0.09 1.41 0.00 0.00 0.04 0.00 0.00 61.00 62.35 1jhb s PRO 12 Cb -0.04 -1.74 0.00 0.00 0.04 0.00 0.00 34.50 32.76 1jhb s PRO 12 CO -0.01 -2.56 0.00 0.41 0.04 0.00 0.00 177.00 174.88 1jhb n GLY 13 N -0.01 0.63 3.12 0.56 0.00 -1.26 -4.92 105.19 103.30 1jhb n GLY 13 Ca 0.10 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.05 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 -4.07 0.66 -0.56 1.61 2.20 -1.24 -4.91 119.74 113.45 1jhb s LYS 14 Ca 0.00 -1.17 0.04 0.00 -0.36 0.00 0.00 55.97 54.48 1jhb s LYS 14 Cb 0.00 0.24 0.14 0.00 -1.51 0.00 0.00 37.83 36.70 1jhb s LYS 14 CO 0.00 -0.15 0.31 0.08 -0.36 0.00 0.00 175.35 175.24 1jhb s VAL 15 N -3.91 2.58 -0.17 4.02 1.01 0.52 -1.25 120.40 123.19 1jhb s VAL 15 Ca 0.07 -3.51 -0.06 0.00 0.00 0.00 0.00 61.98 58.49 1jhb s VAL 15 Cb 0.07 -2.76 -0.03 0.00 0.00 0.00 0.00 36.38 33.66 1jhb s VAL 15 CO -0.10 -0.86 0.01 -0.69 0.00 0.00 0.00 175.10 173.47 1jhb s VAL 16 N -0.53 4.32 -0.18 2.92 1.01 -0.61 -0.77 120.40 126.55 1jhb s VAL 16 Ca 0.19 -0.20 -0.02 0.00 0.00 0.00 0.00 61.98 61.95 1jhb s VAL 16 Cb -0.21 -2.92 0.05 0.00 0.00 0.00 0.00 36.38 33.30 1jhb s VAL 16 CO -0.04 0.47 -0.00 -0.69 0.00 0.00 0.00 175.10 174.84 1jhb s VAL 17 N 0.43 0.82 -0.12 2.92 1.01 0.05 -0.28 120.40 125.22 1jhb s VAL 17 Ca -0.00 -0.61 -0.29 0.00 0.00 0.00 0.00 61.98 61.08 1jhb s VAL 17 Cb -0.13 -1.16 -0.01 0.00 0.00 0.00 0.00 36.38 35.07 1jhb s VAL 17 CO 0.02 -0.05 0.97 -0.36 0.00 0.00 0.00 175.10 175.67 1jhb s PHE 18 N 1.74 3.49 0.40 5.22 0.08 -0.53 -0.02 117.98 128.36 1jhb s PHE 18 Ca -0.01 1.52 0.04 0.00 0.12 0.00 0.00 56.93 58.61 1jhb s PHE 18 Cb -0.16 -3.15 -0.02 0.00 -0.57 0.00 0.00 43.02 39.11 1jhb s PHE 18 CO -0.07 -0.23 0.16 0.96 -0.10 0.00 0.00 175.22 175.93 1jhb s ILE 19 N 2.08 0.48 0.12 0.64 -4.36 0.42 -0.98 121.20 119.60 1jhb s ILE 19 Ca 0.46 -2.00 0.03 0.00 -0.26 0.00 0.00 60.65 58.88 1jhb s ILE 19 Cb -0.18 -2.36 -0.04 0.00 1.25 0.00 0.00 42.46 41.13 1jhb s ILE 19 CO 0.16 0.00 -0.08 -1.59 0.24 0.00 0.00 174.94 173.68 1jhb s LYS 20 N -3.66 0.95 0.14 0.37 -2.85 -1.26 -0.58 119.74 112.85 1jhb s LYS 20 Ca 0.26 -1.40 0.06 0.00 -1.00 0.00 0.00 55.97 53.90 1jhb s LYS 20 Cb 0.02 -0.39 -0.11 0.00 -2.06 0.00 0.00 37.83 35.29 1jhb s LYS 20 CO 0.17 0.01 1.33 -1.00 0.10 0.00 0.00 175.35 175.96 1jhb h PRO 21 N 2.86 0.03 -0.15 1.78 0.13 -1.99 -3.19 132.00 131.49 1jhb h PRO 21 Ca -0.36 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 1jhb h PRO 21 Cb 1.18 0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1jhb h PRO 21 CO 0.64 0.95 0.00 0.25 -0.23 0.00 0.00 178.00 179.61 1jhb n THR 22 N -3.46 0.18 -3.05 1.56 -2.24 -1.26 -4.80 114.28 101.21 1jhb n THR 22 Ca -0.01 -0.37 -0.43 0.00 -2.27 0.00 0.00 64.05 60.97 1jhb n THR 22 Cb 0.88 0.51 -0.06 0.00 -2.10 0.00 0.00 70.33 69.57 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 8.87 0.00 0.00 0.00 0.13 -1.89 -2.33 132.00 136.78 1jhb h PRO 24 Ca -0.25 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.82 1jhb h PRO 24 Cb 1.09 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.21 1jhb h PRO 24 CO 0.92 0.32 -0.28 1.88 -0.23 0.00 0.00 178.00 180.60 1jhb h TYR 25 N 0.00 0.00 0.14 1.56 0.05 -1.94 -1.23 116.97 115.55 1jhb h TYR 25 Ca -0.00 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.77 1jhb h TYR 25 Cb 0.62 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.36 1jhb h TYR 25 CO 0.00 0.28 -0.07 0.00 -1.05 0.00 0.00 178.16 177.32 1jhb h ARG 27 N -0.53 0.76 0.84 0.00 2.43 -0.85 0.22 114.38 117.25 1jhb h ARG 27 Ca -0.02 -0.05 -0.04 0.00 -0.81 0.00 0.00 59.98 59.06 1jhb h ARG 27 Cb 0.41 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.80 1jhb h ARG 27 CO 0.03 0.50 -0.44 -0.09 -1.51 0.00 0.00 179.97 178.47 1jhb h ARG 28 N 0.78 -1.13 -0.86 0.20 2.43 -1.35 -2.80 114.38 111.66 1jhb h ARG 28 Ca 0.43 0.08 0.20 0.00 -0.81 0.00 0.00 59.98 59.87 1jhb h ARG 28 Cb 0.56 0.26 -0.06 0.00 -0.42 0.00 0.00 29.97 30.31 1jhb h ARG 28 CO -0.19 -0.75 0.58 0.00 -1.51 0.00 0.00 179.97 178.09 1jhb h ALA 29 N -1.38 2.27 0.07 2.80 0.00 -0.94 0.18 119.26 122.25 1jhb h ALA 29 Ca -0.11 0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.82 1jhb h ALA 29 Cb 0.91 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.65 1jhb h ALA 29 CO 0.17 -0.54 -0.19 1.96 0.00 0.00 0.00 179.25 180.65 1jhb h GLN 30 N 0.35 -0.34 0.26 0.00 4.20 -0.62 0.15 115.11 119.11 1jhb h GLN 30 Ca 0.44 0.02 -0.01 0.00 0.06 0.00 0.00 58.65 59.16 1jhb h GLN 30 Cb 1.17 0.08 0.00 0.00 0.30 0.00 0.00 27.48 29.03 1jhb h GLN 30 CO -0.14 -0.23 -0.12 1.49 -0.67 0.00 0.00 178.83 179.16 1jhb h GLU 31 N -0.35 -0.33 -0.63 1.46 4.81 -0.77 0.42 114.58 119.19 1jhb h GLU 31 Ca 0.04 0.02 0.12 0.00 -0.13 0.00 0.00 59.36 59.41 1jhb h GLU 31 Cb 0.39 0.08 -0.12 0.00 0.63 0.00 0.00 28.75 29.72 1jhb h GLU 31 CO -0.13 -0.02 -0.19 0.82 -0.73 0.00 0.00 179.01 178.76 1jhb h ILE 32 N -0.65 0.33 -0.09 2.32 2.04 -1.05 0.34 117.51 120.74 1jhb h ILE 32 Ca -0.04 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.72 1jhb h ILE 32 Cb 0.46 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 36.87 1jhb h ILE 32 CO 0.06 0.00 -0.34 -0.07 0.00 0.00 0.00 178.15 177.80 1jhb h LEU 33 N -0.03 0.46 -1.62 1.44 3.38 -0.68 -3.09 115.31 115.17 1jhb h LEU 33 Ca 0.30 -0.63 0.00 0.00 0.09 0.00 0.00 57.88 57.64 1jhb h LEU 33 Cb 0.49 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.10 1jhb h LEU 33 CO -0.66 1.01 0.00 0.28 0.09 0.00 0.00 178.44 179.15 1jhb h SER 34 N -0.06 0.00 0.57 -0.43 0.02 0.35 -2.59 113.55 111.40 1jhb h SER 34 Ca -0.02 0.00 -0.15 0.00 -0.84 0.00 0.00 61.79 60.78 1jhb h SER 34 Cb 0.98 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.50 1jhb h SER 34 CO 0.07 0.00 -0.68 1.56 -1.14 0.00 0.00 176.83 176.64 1jhb h GLN 35 N 0.00 0.10 -6.65 3.45 4.20 -0.29 -3.44 115.11 112.48 1jhb h GLN 35 Ca 0.00 -0.08 -0.51 0.00 0.06 0.00 0.00 58.65 58.13 1jhb h GLN 35 Cb 0.12 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 27.90 1jhb h GLN 35 CO 0.00 0.74 0.37 -0.51 -0.67 0.00 0.00 178.83 178.76 1jhb s LEU 36 N -7.60 4.56 -1.39 1.46 1.43 -0.98 -4.95 118.68 111.22 1jhb s LEU 36 Ca -0.02 1.88 -0.10 0.00 -1.03 0.00 0.00 54.13 54.86 1jhb s LEU 36 Cb 0.12 -3.60 -0.07 0.00 0.03 0.00 0.00 46.19 42.67 1jhb s LEU 36 CO 0.79 0.01 2.62 -0.81 0.23 0.00 0.00 176.35 179.19 1jhb n PRO 37 N 2.23 3.09 -2.07 1.29 -0.04 -1.26 -4.94 135.00 133.29 1jhb n PRO 37 Ca 0.01 -2.03 -0.36 0.00 -0.04 0.00 0.00 63.50 61.08 1jhb n PRO 37 Cb 0.48 -2.76 0.03 0.00 -0.04 0.00 0.00 33.50 31.20 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 2.73 2.79 -0.02 0.52 1.09 -1.26 -2.99 121.20 124.05 1jhb s ILE 38 Ca 0.59 0.49 -0.35 0.00 -1.10 0.00 0.00 60.65 60.28 1jhb s ILE 38 Cb 0.15 -3.19 -0.14 0.00 -1.06 0.00 0.00 42.46 38.23 1jhb s ILE 38 CO -0.05 -0.11 1.70 0.29 -0.10 0.00 0.00 174.94 176.67 1jhb n LYS 39 N -1.53 1.86 -1.65 2.79 4.76 1.00 -4.85 118.16 120.54 1jhb n LYS 39 Ca 0.13 0.68 -0.48 0.00 -2.87 0.00 0.00 58.31 55.76 1jhb n LYS 39 Cb 0.50 -2.45 -0.05 0.00 -1.84 0.00 0.00 35.03 31.19 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 4.93 1.86 0.00 1.97 7.27 -1.26 -1.30 117.38 130.85 1jhb n GLN 40 Ca 0.21 0.67 0.00 0.00 0.07 0.00 0.00 57.00 57.95 1jhb n GLN 40 Cb 0.25 -2.42 0.00 0.00 2.41 0.00 0.00 30.24 30.49 1jhb n GLN 40 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1jhb n GLY 41 N 3.36 3.19 0.20 1.69 0.00 -1.26 -4.92 105.19 107.45 1jhb n GLY 41 Ca 0.18 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.06 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 0.75 -8.55 0.99 3.38 -1.55 -3.42 115.31 106.91 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 40.42 1jhb h LEU 42 CO 0.00 1.29 0.69 -0.22 0.09 0.00 0.00 178.44 180.29 1jhb s LEU 43 N -8.17 3.89 -0.17 1.67 1.98 -1.26 -0.36 118.68 116.27 1jhb s LEU 43 Ca -0.08 -0.12 -0.01 0.00 -2.89 0.00 0.00 54.13 51.03 1jhb s LEU 43 Cb 0.09 -3.01 0.04 0.00 0.66 0.00 0.00 46.19 43.98 1jhb s LEU 43 CO 0.88 -1.27 -0.05 -0.70 -1.89 0.00 0.00 176.35 173.32 1jhb s GLU 44 N 4.21 1.42 -0.57 1.98 2.12 0.05 -5.01 118.70 122.90 1jhb s GLU 44 Ca 0.35 -0.52 -0.26 0.00 0.36 0.00 0.00 54.97 54.91 1jhb s GLU 44 Cb -0.11 -2.01 0.04 0.00 0.26 0.00 0.00 34.13 32.31 1jhb s GLU 44 CO 0.23 -0.44 1.05 -0.06 -0.54 0.00 0.00 175.26 175.49 1jhb s PHE 45 N 1.64 2.70 -0.18 5.30 0.08 -1.26 -0.77 117.98 125.49 1jhb s PHE 45 Ca 0.01 0.12 -0.18 0.00 0.12 0.00 0.00 56.93 56.99 1jhb s PHE 45 Cb -0.15 -4.26 -0.03 0.00 -0.57 0.00 0.00 43.02 38.00 1jhb s PHE 45 CO -0.08 -1.48 0.50 0.08 -0.10 0.00 0.00 175.22 174.15 1jhb s VAL 46 N 4.38 5.13 -0.05 -0.44 1.01 0.97 -4.94 120.40 126.46 1jhb s VAL 46 Ca 0.35 0.94 -0.28 0.00 0.00 0.00 0.00 61.98 62.99 1jhb s VAL 46 Cb -0.11 -3.83 -0.03 0.00 0.00 0.00 0.00 36.38 32.42 1jhb s VAL 46 CO 0.21 0.22 0.89 -0.62 0.00 0.00 0.00 175.10 175.80 1jhb s ASP 47 N 1.02 7.20 0.57 3.32 -1.08 -1.26 -0.44 116.67 126.01 1jhb s ASP 47 Ca 0.24 1.46 0.32 0.00 -0.52 0.00 0.00 52.55 54.06 1jhb s ASP 47 Cb -0.15 -2.51 1.75 0.00 -1.46 0.00 0.00 42.92 40.54 1jhb s ASP 47 CO 0.10 -0.26 2.18 0.16 0.52 0.00 0.00 175.17 177.86 1jhb h ILE 48 N 4.88 0.38 -0.98 4.11 3.07 -1.21 -3.14 117.51 124.61 1jhb h ILE 48 Ca -0.38 -0.28 -0.41 0.00 1.55 0.00 0.00 64.86 65.34 1jhb h ILE 48 Cb 1.19 1.20 -0.41 0.00 -0.27 0.00 0.00 36.82 38.54 1jhb h ILE 48 CO 0.78 0.05 -1.04 1.07 -1.05 0.00 0.00 178.15 177.96 1jhb n THR 49 N -3.52 1.50 -0.14 0.16 5.66 -1.26 -2.21 114.28 114.47 1jhb n THR 49 Ca -0.02 -3.56 -0.03 0.00 -3.05 0.00 0.00 64.05 57.38 1jhb n THR 49 Cb 0.17 0.19 0.04 0.00 -1.55 0.00 0.00 70.33 69.18 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 2.75 0.42 0.00 1.79 0.00 -1.92 -3.43 119.26 118.88 1jhb h ALA 50 Ca 0.03 0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1jhb h ALA 50 Cb 1.17 0.21 0.00 0.00 0.00 0.00 0.00 17.79 19.17 1jhb h ALA 50 CO 0.54 -0.38 -0.07 0.25 0.00 0.00 0.00 179.25 179.59 1jhb n THR 51 N -5.20 0.09 -2.42 0.00 -2.24 -1.26 -5.12 114.28 98.13 1jhb n THR 51 Ca 0.04 0.03 0.00 0.00 -2.27 0.00 0.00 64.05 61.85 1jhb n THR 51 Cb 0.23 -0.65 0.00 0.00 -2.10 0.00 0.00 70.33 67.81 1jhb n THR 51 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 1jhb n ASN 52 N -3.05 0.00 0.00 3.42 6.94 -1.26 -5.01 115.26 116.30 1jhb n ASN 52 Ca 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 54.58 54.43 1jhb n ASN 52 Cb 0.04 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.46 1jhb n ASN 52 CO 0.00 0.00 0.00 1.41 -1.03 0.00 0.00 177.26 177.64 1jhb n HIS 53 N 0.00 0.00 -0.23 -2.53 8.25 -1.26 -4.41 115.22 115.04 1jhb n HIS 53 Ca 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.37 1jhb n HIS 53 Cb 0.00 -1.18 -0.07 0.00 1.12 0.00 0.00 29.99 29.86 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 -0.65 1.59 1.03 -1.84 0.15 112.91 113.20 1jhb h THR 54 Ca 0.00 0.00 0.14 0.00 -0.01 0.00 0.00 66.41 66.54 1jhb h THR 54 Cb 0.00 0.00 -0.11 0.00 -1.07 0.00 0.00 68.15 66.97 1jhb h THR 54 CO 0.00 0.00 -0.02 -1.13 -0.01 0.00 0.00 175.52 174.36 1jhb h ASN 55 N -0.11 -0.33 0.30 0.00 -1.24 -1.90 0.41 115.58 112.71 1jhb h ASN 55 Ca 0.09 0.17 -0.05 0.00 0.71 0.00 0.00 56.30 57.22 1jhb h ASN 55 Cb 0.35 0.30 -0.01 0.00 0.73 0.00 0.00 38.32 39.69 1jhb h ASN 55 CO -0.59 -0.14 -0.24 -0.08 -1.29 0.00 0.00 177.43 175.09 1jhb h GLU 56 N 0.10 0.00 0.11 6.67 4.81 -1.52 -1.27 114.58 123.47 1jhb h GLU 56 Ca 0.34 0.00 -0.28 0.00 -0.13 0.00 0.00 59.36 59.29 1jhb h GLU 56 Cb 0.55 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.93 1jhb h GLU 56 CO -0.57 0.24 -1.32 0.82 -0.73 0.00 0.00 179.01 177.44 1jhb h ILE 57 N 0.00 1.39 0.04 2.32 2.04 0.85 -1.38 117.51 122.78 1jhb h ILE 57 Ca -0.00 -3.01 -0.00 0.00 1.00 0.00 0.00 64.86 62.85 1jhb h ILE 57 Cb 0.45 2.86 0.00 0.00 -0.74 0.00 0.00 36.82 39.40 1jhb h ILE 57 CO 0.03 0.87 -0.02 1.56 0.00 0.00 0.00 178.15 180.59 1jhb h GLN 58 N 0.06 -0.05 -0.64 2.37 1.08 0.08 0.12 115.11 118.13 1jhb h GLN 58 Ca -0.16 0.00 0.12 0.00 -1.45 0.00 0.00 58.65 57.16 1jhb h GLN 58 Cb 1.97 0.01 -0.12 0.00 -0.05 0.00 0.00 27.48 29.29 1jhb h GLN 58 CO 0.18 0.49 -0.30 0.22 -0.95 0.00 0.00 178.83 178.47 1jhb h ASP 59 N -0.64 -1.05 -0.67 1.46 3.58 -1.39 -1.84 116.42 115.87 1jhb h ASP 59 Ca -0.01 0.23 -0.02 0.00 0.42 0.00 0.00 57.03 57.65 1jhb h ASP 59 Cb 0.57 0.55 -0.03 0.00 1.72 0.00 0.00 39.33 42.14 1jhb h ASP 59 CO 0.01 -0.29 0.34 0.22 -2.88 0.00 0.00 179.24 176.64 1jhb h TYR 60 N -0.12 0.95 -0.98 0.28 3.20 -1.33 -1.56 116.97 117.41 1jhb h TYR 60 Ca 0.26 -0.04 0.02 0.00 3.14 0.00 0.00 58.73 62.12 1jhb h TYR 60 Cb 0.55 -0.30 -0.05 0.00 1.54 0.00 0.00 36.73 38.46 1jhb h TYR 60 CO -0.63 0.70 0.65 -0.07 -1.64 0.00 0.00 178.16 177.16 1jhb h LEU 61 N 0.93 1.10 -0.10 2.82 3.38 -0.23 0.18 115.31 123.39 1jhb h LEU 61 Ca 0.23 -0.02 0.03 0.00 0.09 0.00 0.00 57.88 58.21 1jhb h LEU 61 Cb 0.09 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.55 1jhb h LEU 61 CO -0.03 0.77 -0.08 -0.61 0.09 0.00 0.00 178.44 178.58 1jhb h GLN 62 N 1.28 -0.09 -0.32 1.13 4.15 -0.83 -0.14 115.11 120.29 1jhb h GLN 62 Ca 0.38 0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.79 1jhb h GLN 62 Cb -0.07 0.02 -0.01 0.00 0.21 0.00 0.00 27.48 27.63 1jhb h GLN 62 CO -0.10 -0.06 0.16 0.37 -1.93 0.00 0.00 178.83 177.27 1jhb h GLN 63 N -0.10 0.46 0.02 1.69 4.15 -0.50 0.55 115.11 121.39 1jhb h GLN 63 Ca 0.07 -0.06 -0.26 0.00 0.77 0.00 0.00 58.65 59.17 1jhb h GLN 63 Cb 0.19 -0.09 0.02 0.00 0.21 0.00 0.00 27.48 27.81 1jhb h GLN 63 CO -0.16 0.41 -1.04 1.25 -1.93 0.00 0.00 178.83 177.36 1jhb h LEU 64 N 0.39 0.77 0.00 -2.39 5.85 -0.53 -3.39 115.31 116.01 1jhb h LEU 64 Ca 0.11 -0.63 -0.13 0.00 0.84 0.00 0.00 57.88 58.07 1jhb h LEU 64 Cb 0.10 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 40.86 1jhb h LEU 64 CO -0.02 1.44 -1.52 0.35 -0.34 0.00 0.00 178.44 178.35 1jhb n THR 65 N -3.80 0.48 0.00 1.05 -2.24 -0.08 -5.02 114.28 104.67 1jhb n THR 65 Ca -0.10 -0.32 0.00 0.00 -2.27 0.00 0.00 64.05 61.36 1jhb n THR 65 Cb 0.88 -0.68 0.00 0.00 -2.10 0.00 0.00 70.33 68.43 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 2.47 0.60 3.20 3.38 0.00 0.18 -5.05 105.19 109.98 1jhb n GLY 66 Ca -0.12 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.70 -0.44 4.61 0.00 -1.24 -4.94 121.76 117.05 1jhb s ALA 67 Ca 0.00 0.41 0.23 0.00 0.00 0.00 0.00 51.96 52.60 1jhb s ALA 67 Cb 0.00 -0.09 0.28 0.00 0.00 0.00 0.00 23.12 23.32 1jhb s ALA 67 CO 0.00 -0.22 1.39 0.07 0.00 0.00 0.00 175.76 177.00 1jhb h ARG 68 N 4.45 0.00 -6.71 0.00 0.11 -1.79 -3.10 114.38 107.34 1jhb h ARG 68 Ca -0.29 0.00 -0.53 0.00 0.10 0.00 0.00 59.98 59.27 1jhb h ARG 68 Cb 1.18 0.00 0.05 0.00 1.11 0.00 0.00 29.97 32.32 1jhb h ARG 68 CO 0.38 0.00 0.80 0.95 0.10 0.00 0.00 179.97 182.20 1jhb s THR 69 N -3.24 2.61 0.59 0.08 -4.23 -1.26 -4.78 115.64 105.41 1jhb s THR 69 Ca 0.05 0.49 -0.05 0.00 -1.18 0.00 0.00 61.69 60.99 1jhb s THR 69 Cb 0.09 -3.31 0.01 0.00 1.34 0.00 0.00 72.50 70.63 1jhb s THR 69 CO 0.71 0.07 0.89 0.68 -0.54 0.00 0.00 174.62 176.43 1jhb s VAL 70 N 0.33 3.52 0.99 2.29 -7.23 -1.26 -4.41 120.40 114.64 1jhb s VAL 70 Ca 0.63 -0.09 -0.12 0.00 -1.81 0.00 0.00 61.98 60.59 1jhb s VAL 70 Cb -0.43 -3.40 0.18 0.00 0.56 0.00 0.00 36.38 33.30 1jhb s VAL 70 CO 0.40 -0.40 1.08 -2.16 -0.31 0.00 0.00 175.10 173.72 1jhb s PRO 71 N -4.97 0.49 -0.36 4.82 0.04 -1.26 -4.79 135.00 128.97 1jhb s PRO 71 Ca 0.54 0.94 0.01 0.00 0.04 0.00 0.00 61.00 62.53 1jhb s PRO 71 Cb -0.10 -1.71 0.11 0.00 0.04 0.00 0.00 34.50 32.84 1jhb s PRO 71 CO 0.44 -2.80 0.13 1.03 0.04 0.00 0.00 177.00 175.85 1jhb s ARG 72 N -4.74 1.11 0.10 4.56 1.81 -0.15 -3.93 118.95 117.71 1jhb s ARG 72 Ca 0.66 -1.59 -0.30 0.00 -1.72 0.00 0.00 55.73 52.77 1jhb s ARG 72 Cb -0.21 -2.43 -0.06 0.00 -0.45 0.00 0.00 34.95 31.80 1jhb s ARG 72 CO 0.59 -1.03 1.17 0.08 -0.68 0.00 0.00 175.30 175.43 1jhb s VAL 73 N 1.01 3.96 -0.36 3.52 1.01 -0.67 -1.45 120.40 127.42 1jhb s VAL 73 Ca 0.13 1.50 -0.03 0.00 0.00 0.00 0.00 61.98 63.57 1jhb s VAL 73 Cb -0.20 -3.96 0.08 0.00 0.00 0.00 0.00 36.38 32.30 1jhb s VAL 73 CO -0.13 0.17 0.12 -0.36 0.00 0.00 0.00 175.10 174.89 1jhb s PHE 74 N 0.61 3.42 -0.53 5.22 0.40 0.61 -1.57 117.98 126.14 1jhb s PHE 74 Ca 0.56 -2.06 -0.26 0.00 -0.60 0.00 0.00 56.93 54.57 1jhb s PHE 74 Cb -0.30 -2.67 0.03 0.00 0.51 0.00 0.00 43.02 40.60 1jhb s PHE 74 CO 0.31 -0.87 1.01 0.42 0.70 0.00 0.00 175.22 176.79 1jhb s ILE 75 N 1.23 4.31 -0.83 0.64 1.09 -0.13 -1.58 121.20 125.92 1jhb s ILE 75 Ca 0.02 0.61 -0.02 0.00 -1.10 0.00 0.00 60.65 60.16 1jhb s ILE 75 Cb -0.21 -4.56 0.00 0.00 -1.06 0.00 0.00 42.46 36.63 1jhb s ILE 75 CO -0.02 -1.09 0.63 0.61 -0.10 0.00 0.00 174.94 174.97 1jhb n GLY 76 N 5.04 -1.28 2.65 6.18 0.00 -0.38 -1.33 105.19 116.07 1jhb n GLY 76 Ca 0.05 0.56 -0.09 0.00 0.00 0.00 0.00 46.02 46.54 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 -2.56 -2.63 -4.39 1.61 4.81 -1.19 -4.69 118.16 109.11 1jhb n LYS 77 Ca -0.24 0.31 -0.25 0.00 -0.87 0.00 0.00 58.31 57.26 1jhb n LYS 77 Cb 0.64 -4.88 -0.17 0.00 0.02 0.00 0.00 35.03 30.65 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 -2.14 1.88 0.24 3.14 2.15 -0.44 -5.06 116.67 116.43 1jhb s ASP 78 Ca 0.08 -0.30 -0.30 0.00 0.43 0.00 0.00 52.55 52.46 1jhb s ASP 78 Cb -0.04 -0.83 -0.09 0.00 -0.30 0.00 0.00 42.92 41.66 1jhb s ASP 78 CO 0.09 -0.01 1.11 0.00 -0.17 0.00 0.00 175.17 176.19 1jhb n ILE 80 N 1.61 1.33 -2.52 0.00 -6.64 -0.61 -4.94 119.36 107.60 1jhb n ILE 80 Ca 0.00 -1.31 0.00 0.00 -1.77 0.00 0.00 62.75 59.68 1jhb n ILE 80 Cb 0.45 0.28 0.00 0.00 -1.44 0.00 0.00 39.64 38.93 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 -0.22 -0.18 0.00 3.28 0.00 -1.26 -4.30 105.19 102.50 1jhb n GLY 81 Ca 0.10 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.76 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 0.02 3.34 -0.02 0.00 -1.25 -1.68 105.19 105.60 1jhb n GLY 82 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 1jhb n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb n SER 84 N 1.03 0.00 -0.11 0.00 2.88 -1.26 -4.10 113.62 112.05 1jhb n SER 84 Ca -0.20 0.00 -0.05 0.00 -1.33 0.00 0.00 58.87 57.29 1jhb n SER 84 Cb 0.57 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 64.05 1jhb n SER 84 CO 0.00 0.00 0.00 0.44 -1.23 0.00 0.00 175.04 174.25 1jhb h ASP 85 N 0.00 -0.17 -0.72 -3.46 5.19 -1.92 -0.81 116.42 114.53 1jhb h ASP 85 Ca 0.00 0.09 0.16 0.00 -0.62 0.00 0.00 57.03 56.66 1jhb h ASP 85 Cb 0.00 0.16 -0.12 0.00 0.18 0.00 0.00 39.33 39.56 1jhb h ASP 85 CO 0.00 -0.05 0.09 0.25 -3.12 0.00 0.00 179.24 176.41 1jhb h LEU 86 N 0.10 -0.16 -0.09 1.55 7.12 -1.75 0.17 115.31 122.25 1jhb h LEU 86 Ca 0.19 0.16 -0.02 0.00 0.13 0.00 0.00 57.88 58.34 1jhb h LEU 86 Cb 0.27 0.26 -0.00 0.00 -0.53 0.00 0.00 40.66 40.65 1jhb h LEU 86 CO -0.32 -0.10 -0.03 0.58 -0.13 0.00 0.00 178.44 178.44 1jhb h VAL 87 N 0.18 1.30 -0.38 1.05 2.07 -1.49 -1.97 116.25 117.01 1jhb h VAL 87 Ca 0.40 -0.96 0.05 0.00 0.82 0.00 0.00 66.70 67.01 1jhb h VAL 87 Cb 0.69 1.74 -0.05 0.00 -1.52 0.00 0.00 31.29 32.16 1jhb h VAL 87 CO -0.56 0.27 0.10 0.28 0.02 0.00 0.00 177.57 177.68 1jhb h SER 88 N -0.15 0.08 -0.57 0.57 0.02 -0.82 0.37 113.55 113.05 1jhb h SER 88 Ca 0.02 0.05 0.02 0.00 -0.84 0.00 0.00 61.79 61.04 1jhb h SER 88 Cb 0.44 0.06 -0.03 0.00 0.14 0.00 0.00 62.40 63.00 1jhb h SER 88 CO 0.01 0.08 0.38 -0.07 -1.14 0.00 0.00 176.83 176.09 1jhb h LEU 89 N 0.24 0.62 0.41 5.07 3.38 -0.82 0.31 115.31 124.52 1jhb h LEU 89 Ca 0.18 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.12 1jhb h LEU 89 Cb 0.19 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.79 1jhb h LEU 89 CO -0.21 0.44 -0.20 -0.61 0.09 0.00 0.00 178.44 177.96 1jhb h GLN 90 N 0.73 -0.53 0.30 1.13 4.15 -0.56 0.11 115.11 120.45 1jhb h GLN 90 Ca 0.22 0.04 -0.01 0.00 0.77 0.00 0.00 58.65 59.66 1jhb h GLN 90 Cb -0.02 0.12 0.00 0.00 0.21 0.00 0.00 27.48 27.79 1jhb h GLN 90 CO -0.05 -0.22 -0.15 0.37 -1.93 0.00 0.00 178.83 176.85 1jhb h GLN 91 N -0.97 -0.39 0.00 1.69 -0.00 -0.01 -2.03 115.11 113.40 1jhb h GLN 91 Ca -0.06 0.03 0.00 0.00 -0.00 0.00 0.00 58.65 58.62 1jhb h GLN 91 Cb 0.55 0.09 0.00 0.00 0.00 0.00 0.00 27.48 28.12 1jhb h GLN 91 CO 0.09 -0.12 0.00 1.03 0.00 0.00 0.00 178.83 179.83 1jhb h SER 92 N -0.63 0.00 0.00 -0.69 0.87 -0.62 -3.47 113.55 109.00 1jhb h SER 92 Ca -0.04 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.52 1jhb h SER 92 Cb 0.45 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.41 1jhb h SER 92 CO 0.07 0.00 0.00 0.61 -0.53 0.00 0.00 176.83 176.98 1jhb n GLY 93 N 0.08 0.80 0.29 5.77 0.00 -0.76 -4.93 105.19 106.43 1jhb n GLY 93 Ca 0.02 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.08 1jhb n GLY 93 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1jhb h GLU 94 N 3.49 0.42 -0.91 1.61 3.07 -1.36 -1.37 114.58 119.53 1jhb h GLU 94 Ca 0.00 -0.04 0.07 0.00 -0.50 0.00 0.00 59.36 58.89 1jhb h GLU 94 Cb 0.00 -0.09 -0.06 0.00 -0.84 0.00 0.00 28.75 27.76 1jhb h GLU 94 CO 0.00 0.34 0.59 1.25 -1.40 0.00 0.00 179.01 179.79 1jhb h LEU 95 N 0.42 0.90 0.42 1.33 5.85 -1.18 -0.93 115.31 122.12 1jhb h LEU 95 Ca 0.11 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 1jhb h LEU 95 Cb 0.07 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 40.92 1jhb h LEU 95 CO -0.01 0.57 -0.20 0.25 -0.34 0.00 0.00 178.44 178.71 1jhb h LEU 96 N 1.02 -0.47 -0.69 2.25 7.12 -1.43 0.13 115.31 123.24 1jhb h LEU 96 Ca 0.40 -0.08 -0.01 0.00 0.13 0.00 0.00 57.88 58.32 1jhb h LEU 96 Cb 0.23 0.12 -0.03 0.00 -0.53 0.00 0.00 40.66 40.45 1jhb h LEU 96 CO -0.15 -0.20 0.38 0.74 -0.13 0.00 0.00 178.44 179.08 1jhb h THR 97 N -0.75 1.21 -0.75 1.05 2.02 -1.54 0.54 112.91 114.69 1jhb h THR 97 Ca -0.06 -0.52 0.05 0.00 0.77 0.00 0.00 66.41 66.66 1jhb h THR 97 Cb 0.52 0.30 -0.05 0.00 -1.74 0.00 0.00 68.15 67.18 1jhb h THR 97 CO 0.09 0.23 0.45 0.03 0.37 0.00 0.00 175.52 176.70 1jhb h ARG 98 N 0.94 0.82 -0.06 6.66 2.47 -0.97 0.89 114.38 125.14 1jhb h ARG 98 Ca 0.24 -0.05 -0.02 0.00 -1.26 0.00 0.00 59.98 58.89 1jhb h ARG 98 Cb 0.03 -0.18 -0.00 0.00 -1.65 0.00 0.00 29.97 28.16 1jhb h ARG 98 CO -0.04 0.54 -0.04 -0.07 0.56 0.00 0.00 179.97 180.92 1jhb h LEU 99 N 0.84 0.13 -1.89 3.04 3.38 -0.31 -3.04 115.31 117.47 1jhb h LEU 99 Ca 0.32 -0.45 0.07 0.00 0.09 0.00 0.00 57.88 57.92 1jhb h LEU 99 Cb 0.14 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1jhb h LEU 99 CO -0.16 0.56 0.24 0.11 0.09 0.00 0.00 178.44 179.28 1jhb h LYS 100 N -0.29 0.13 -0.18 1.13 1.57 -0.57 -0.59 116.57 117.77 1jhb h LYS 100 Ca 0.01 -0.01 0.05 0.00 -1.87 0.00 0.00 60.65 58.83 1jhb h LYS 100 Cb 0.51 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.79 1jhb h LYS 100 CO 0.01 0.09 0.24 0.37 -0.57 0.00 0.00 179.45 179.58 1jhb h GLN 101 N 0.13 0.00 0.00 3.15 5.75 -0.70 -1.75 115.11 121.69 1jhb h GLN 101 Ca 0.16 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.66 1jhb h GLN 101 Cb 0.45 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.00 1jhb h GLN 101 CO -0.02 0.00 -0.20 0.44 -2.65 0.00 0.00 178.83 176.40 1jhb n ILE 102 N -3.63 2.02 -0.55 2.39 -5.35 -0.26 -4.99 119.36 108.99 1jhb n ILE 102 Ca 0.02 -2.66 0.00 0.00 -0.27 0.00 0.00 62.75 59.84 1jhb n ILE 102 Cb 0.35 -0.24 0.00 0.00 -1.74 0.00 0.00 39.64 38.01 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 -1.31 0.68 0.00 3.28 0.00 -0.66 -4.44 105.19 102.74 1jhb n GLY 103 Ca 0.17 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.35 0.00 -1.78 4.61 0.00 -1.04 -4.67 120.51 117.28 1jhb n ALA 104 Ca 0.00 -0.05 -0.37 0.00 0.00 0.00 0.00 53.44 53.03 1jhb n ALA 104 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 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 -4.07 4.08 0.00 0.00 2.01 -1.26 -0.00 118.68 119.43 1jhb s LEU 105 Ca 0.00 2.18 0.32 0.00 0.01 0.00 0.00 54.13 56.63 1jhb s LEU 105 Cb 0.00 -4.21 1.82 0.00 0.01 0.00 0.00 46.19 43.81 1jhb s LEU 105 CO 0.00 -0.71 2.18 1.67 1.01 0.00 0.00 176.35 180.50