#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 0.17 0.00 0.00 -1.26 -1.28 117.38 115.01 1jhb n GLN 3 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.00 57.00 1jhb n GLN 3 Cb 0.00 -1.18 0.00 0.00 0.00 0.00 0.00 30.24 29.06 1jhb n GLN 3 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.06 175.15 1jhb n GLU 4 N 1.09 0.00 -0.11 2.61 2.13 -1.26 -4.70 120.64 120.41 1jhb n GLU 4 Ca 0.00 0.00 -0.09 0.00 0.66 0.00 0.00 57.16 57.73 1jhb n GLU 4 Cb 0.00 0.00 -0.02 0.00 0.27 0.00 0.00 31.44 31.69 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 0.48 0.52 4.31 3.57 -1.92 0.21 116.94 124.11 1jhb h PHE 5 Ca 0.00 -0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.45 1jhb h PHE 5 Cb 0.00 -0.15 0.01 0.00 2.79 0.00 0.00 35.95 38.60 1jhb h PHE 5 CO 0.00 0.42 -0.25 0.28 -2.23 0.00 0.00 178.31 176.54 1jhb h VAL 6 N 0.40 0.11 -0.22 1.41 2.07 -1.56 -3.26 116.25 115.19 1jhb h VAL 6 Ca 0.11 -0.50 0.04 0.00 0.82 0.00 0.00 66.70 67.17 1jhb h VAL 6 Cb 0.13 0.16 -0.04 0.00 -1.52 0.00 0.00 31.29 30.03 1jhb h VAL 6 CO -0.01 0.02 -0.00 -1.13 0.02 0.00 0.00 177.57 176.47 1jhb h ASN 7 N -1.14 -0.09 1.14 0.57 -0.73 -1.49 -2.10 115.58 111.73 1jhb h ASN 7 Ca -0.07 0.05 -0.11 0.00 1.87 0.00 0.00 56.30 58.04 1jhb h ASN 7 Cb 0.57 0.09 -0.02 0.00 0.27 0.00 0.00 38.32 39.23 1jhb h ASN 7 CO 0.12 -0.02 -0.54 0.00 -0.37 0.00 0.00 177.43 176.62 1jhb h LYS 9 N 0.00 0.99 -6.56 0.00 1.79 -1.43 -3.40 116.57 107.97 1jhb h LYS 9 Ca -0.01 -0.33 -0.53 0.00 -2.18 0.00 0.00 60.65 57.61 1jhb h LYS 9 Cb 1.25 -0.08 -0.00 0.00 -1.58 0.00 0.00 32.23 31.82 1jhb h LYS 9 CO 0.07 1.00 0.49 0.42 -1.08 0.00 0.00 179.45 180.35 1jhb s ILE 10 N -4.92 4.08 0.17 1.86 1.09 -1.11 -4.96 121.20 117.41 1jhb s ILE 10 Ca -0.11 1.64 0.08 0.00 -1.10 0.00 0.00 60.65 61.16 1jhb s ILE 10 Cb 0.14 -4.05 -0.04 0.00 -1.06 0.00 0.00 42.46 37.45 1jhb s ILE 10 CO 0.85 0.21 -0.18 -1.10 -0.10 0.00 0.00 174.94 174.62 1jhb s GLN 11 N 0.34 1.27 0.00 2.79 -0.21 -1.26 -4.82 119.66 117.77 1jhb s GLN 11 Ca 0.53 -1.42 0.00 0.00 0.02 0.00 0.00 55.36 54.49 1jhb s GLN 11 Cb -0.28 -1.31 0.00 0.00 1.00 0.00 0.00 33.01 32.42 1jhb s GLN 11 CO 0.32 0.26 0.56 -0.35 -2.12 0.00 0.00 175.29 173.96 1jhb n PRO 12 N 0.25 0.69 -0.40 2.91 -0.04 -1.26 -1.49 135.00 135.66 1jhb n PRO 12 Ca -0.13 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.33 1jhb n PRO 12 Cb 0.57 -1.23 -0.01 0.00 -0.04 0.00 0.00 33.50 32.80 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 0.46 0.63 3.58 0.55 0.00 -1.26 -4.71 105.19 104.43 1jhb n GLY 13 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 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 1.88 -0.19 1.61 1.02 -1.04 -4.91 119.74 118.11 1jhb s LYS 14 Ca 0.00 -2.03 -0.01 0.00 0.02 0.00 0.00 55.97 53.95 1jhb s LYS 14 Cb 0.00 -1.59 0.01 0.00 -0.52 0.00 0.00 37.83 35.73 1jhb s LYS 14 CO 0.00 0.00 -0.14 0.08 -0.92 0.00 0.00 175.35 174.37 1jhb s VAL 15 N -2.73 2.57 -0.03 3.17 1.01 0.01 -0.56 120.40 123.85 1jhb s VAL 15 Ca 0.34 -0.77 0.02 0.00 0.00 0.00 0.00 61.98 61.57 1jhb s VAL 15 Cb 0.07 -2.12 0.01 0.00 0.00 0.00 0.00 36.38 34.34 1jhb s VAL 15 CO 0.17 0.50 -0.08 -0.69 0.00 0.00 0.00 175.10 175.00 1jhb s VAL 16 N 1.31 0.69 -0.18 2.92 1.01 -0.22 -0.58 120.40 125.35 1jhb s VAL 16 Ca 0.04 -0.30 0.01 0.00 0.00 0.00 0.00 61.98 61.73 1jhb s VAL 16 Cb -0.14 -0.63 0.03 0.00 0.00 0.00 0.00 36.38 35.64 1jhb s VAL 16 CO -0.08 0.23 -0.17 -0.69 0.00 0.00 0.00 175.10 174.39 1jhb s VAL 17 N 0.30 1.89 -0.14 2.92 1.01 -0.26 -0.96 120.40 125.15 1jhb s VAL 17 Ca -0.04 -0.92 -0.27 0.00 0.00 0.00 0.00 61.98 60.75 1jhb s VAL 17 Cb -0.09 -1.77 -0.01 0.00 0.00 0.00 0.00 36.38 34.51 1jhb s VAL 17 CO 0.00 0.43 0.92 -0.36 0.00 0.00 0.00 175.10 176.10 1jhb s PHE 18 N 1.34 3.47 0.32 5.22 0.08 -0.81 -0.45 117.98 127.15 1jhb s PHE 18 Ca 0.03 1.43 0.05 0.00 0.12 0.00 0.00 56.93 58.56 1jhb s PHE 18 Cb -0.14 -3.10 -0.03 0.00 -0.57 0.00 0.00 43.02 39.18 1jhb s PHE 18 CO -0.11 -0.23 0.23 0.96 -0.10 0.00 0.00 175.22 175.96 1jhb s ILE 19 N 2.09 0.09 0.20 0.64 -5.25 -0.39 -1.93 121.20 116.65 1jhb s ILE 19 Ca 0.43 -2.00 0.08 0.00 -0.99 0.00 0.00 60.65 58.17 1jhb s ILE 19 Cb -0.17 -2.48 -0.05 0.00 2.95 0.00 0.00 42.46 42.71 1jhb s ILE 19 CO 0.15 0.00 -0.15 -1.59 -1.79 0.00 0.00 174.94 171.55 1jhb s LYS 20 N -3.61 1.33 0.00 0.37 -2.85 -1.26 -0.97 119.74 112.74 1jhb s LYS 20 Ca 0.38 -1.56 0.25 0.00 -1.00 0.00 0.00 55.97 54.05 1jhb s LYS 20 Cb 0.03 -1.19 1.33 0.00 -2.06 0.00 0.00 37.83 35.95 1jhb s LYS 20 CO 0.23 0.21 1.88 -0.35 0.10 0.00 0.00 175.35 177.42 1jhb n PRO 21 N -0.25 1.20 0.00 1.78 -0.04 -1.26 -4.30 135.00 132.14 1jhb n PRO 21 Ca -0.09 -0.30 0.00 0.00 -0.04 0.00 0.00 63.50 63.07 1jhb n PRO 21 Cb 0.60 -1.41 0.00 0.00 -0.04 0.00 0.00 33.50 32.65 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 -0.56 0.00 -2.14 0.52 -2.24 -1.26 -5.09 114.28 103.51 1jhb n THR 22 Ca 0.19 0.00 -0.32 0.00 -2.27 0.00 0.00 64.05 61.65 1jhb n THR 22 Cb 0.16 -0.10 -0.01 0.00 -2.10 0.00 0.00 70.33 68.28 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 0.39 0.00 -0.04 0.00 0.13 -1.98 -2.46 132.00 128.03 1jhb h PRO 24 Ca -0.46 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.60 1jhb h PRO 24 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1jhb h PRO 24 CO 0.61 0.49 -0.27 1.88 -0.23 0.00 0.00 178.00 180.47 1jhb h TYR 25 N 0.00 0.35 -0.21 1.56 0.05 -1.94 0.60 116.97 117.38 1jhb h TYR 25 Ca -0.00 -0.16 -0.10 0.00 0.05 0.00 0.00 58.73 58.52 1jhb h TYR 25 Cb 0.89 -0.05 -0.00 0.00 1.01 0.00 0.00 36.73 38.57 1jhb h TYR 25 CO 0.00 0.90 -0.24 0.00 -1.05 0.00 0.00 178.16 177.77 1jhb h ARG 27 N 0.22 0.19 0.95 0.00 2.43 -1.45 0.37 114.38 117.08 1jhb h ARG 27 Ca 0.03 -0.01 -0.05 0.00 -0.81 0.00 0.00 59.98 59.14 1jhb h ARG 27 Cb 0.80 -0.04 0.01 0.00 -0.42 0.00 0.00 29.97 30.32 1jhb h ARG 27 CO 0.06 0.12 -0.45 -0.09 -1.51 0.00 0.00 179.97 178.10 1jhb h ARG 28 N 0.19 -1.22 -0.96 0.20 2.43 -0.55 -3.02 114.38 111.45 1jhb h ARG 28 Ca 0.40 0.08 0.11 0.00 -0.81 0.00 0.00 59.98 59.76 1jhb h ARG 28 Cb 0.68 0.28 -0.08 0.00 -0.42 0.00 0.00 29.97 30.43 1jhb h ARG 28 CO -0.55 -0.82 0.59 0.00 -1.51 0.00 0.00 179.97 177.68 1jhb h ALA 29 N -1.40 1.42 -0.24 2.80 0.00 -0.28 0.10 119.26 121.67 1jhb h ALA 29 Ca -0.13 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 1jhb h ALA 29 Cb 0.97 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 1jhb h ALA 29 CO 0.21 0.20 0.14 1.96 0.00 0.00 0.00 179.25 181.76 1jhb h GLN 30 N 0.95 0.32 0.24 0.00 7.50 -1.02 0.63 115.11 123.73 1jhb h GLN 30 Ca 0.47 -0.03 -0.01 0.00 0.50 0.00 0.00 58.65 59.58 1jhb h GLN 30 Cb 0.45 -0.07 0.00 0.00 0.05 0.00 0.00 27.48 27.91 1jhb h GLN 30 CO -0.26 0.26 -0.12 1.49 -1.50 0.00 0.00 178.83 178.70 1jhb h GLU 31 N 0.29 -0.31 -0.76 1.46 4.81 -1.14 0.32 114.58 119.25 1jhb h GLU 31 Ca 0.08 0.02 0.16 0.00 -0.13 0.00 0.00 59.36 59.49 1jhb h GLU 31 Cb 0.02 0.07 -0.14 0.00 0.63 0.00 0.00 28.75 29.33 1jhb h GLU 31 CO -0.02 0.01 -0.16 0.82 -0.73 0.00 0.00 179.01 178.94 1jhb h ILE 32 N -0.66 0.25 0.06 2.32 2.04 -0.82 0.17 117.51 120.87 1jhb h ILE 32 Ca -0.03 -0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.82 1jhb h ILE 32 Cb 0.46 0.24 0.00 0.00 -0.74 0.00 0.00 36.82 36.79 1jhb h ILE 32 CO 0.05 0.00 -0.03 -0.07 0.00 0.00 0.00 178.15 178.11 1jhb h LEU 33 N 0.01 -0.07 -1.82 1.44 3.38 -0.76 -3.34 115.31 114.16 1jhb h LEU 33 Ca 0.37 -0.57 -0.02 0.00 0.09 0.00 0.00 57.88 57.75 1jhb h LEU 33 Cb 0.59 0.02 -0.00 0.00 0.09 0.00 0.00 40.66 41.35 1jhb h LEU 33 CO -0.76 0.60 -0.11 -1.28 0.09 0.00 0.00 178.44 176.98 1jhb h SER 34 N -0.79 0.00 1.13 -0.43 0.87 0.31 -2.31 113.55 112.33 1jhb h SER 34 Ca -0.01 0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.50 1jhb h SER 34 Cb 0.63 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.59 1jhb h SER 34 CO 0.01 0.11 -0.25 1.56 -0.53 0.00 0.00 176.83 177.73 1jhb h GLN 35 N 0.00 0.00 -6.73 2.24 1.08 -0.81 -3.42 115.11 107.48 1jhb h GLN 35 Ca -0.00 0.00 -0.51 0.00 -1.45 0.00 0.00 58.65 56.69 1jhb h GLN 35 Cb 0.40 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.83 1jhb h GLN 35 CO 0.01 0.25 0.45 -0.51 -0.95 0.00 0.00 178.83 178.08 1jhb s LEU 36 N -6.64 4.54 -1.46 1.46 1.43 -0.87 -4.95 118.68 112.19 1jhb s LEU 36 Ca 0.02 2.13 -0.13 0.00 -1.03 0.00 0.00 54.13 55.12 1jhb s LEU 36 Cb 0.09 -3.61 -0.02 0.00 0.03 0.00 0.00 46.19 42.67 1jhb s LEU 36 CO 0.66 -0.12 2.49 -0.81 0.23 0.00 0.00 176.35 178.80 1jhb n PRO 37 N 1.76 3.07 -1.99 1.29 -0.04 -1.26 -4.95 135.00 132.89 1jhb n PRO 37 Ca 0.00 -2.36 -0.35 0.00 -0.04 0.00 0.00 63.50 60.75 1jhb n PRO 37 Cb 0.46 -3.05 0.03 0.00 -0.04 0.00 0.00 33.50 30.90 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 2.92 2.73 0.02 0.52 1.09 -1.26 -3.62 121.20 123.60 1jhb s ILE 38 Ca 0.56 0.44 -0.34 0.00 -1.10 0.00 0.00 60.65 60.21 1jhb s ILE 38 Cb 0.15 -3.14 -0.12 0.00 -1.06 0.00 0.00 42.46 38.29 1jhb s ILE 38 CO -0.06 -0.11 1.78 0.29 -0.10 0.00 0.00 174.94 176.73 1jhb n LYS 39 N -1.70 2.26 -1.88 2.79 4.76 0.12 -4.91 118.16 119.60 1jhb n LYS 39 Ca 0.13 0.82 -0.35 0.00 -2.87 0.00 0.00 58.31 56.04 1jhb n LYS 39 Cb 0.50 -2.65 0.05 0.00 -1.84 0.00 0.00 35.03 31.08 1jhb n LYS 39 CO 0.00 0.00 0.00 -1.14 -1.37 0.00 0.00 177.40 174.89 1jhb s GLN 40 N 2.89 2.81 0.00 1.97 0.74 -1.26 -1.58 119.66 125.22 1jhb s GLN 40 Ca 0.87 1.76 0.00 0.00 0.05 0.00 0.00 55.36 58.04 1jhb s GLN 40 Cb -0.66 -1.91 0.00 0.00 1.10 0.00 0.00 33.01 31.54 1jhb s GLN 40 CO 0.45 -1.32 0.00 0.41 -0.55 0.00 0.00 175.29 174.28 1jhb n GLY 41 N 0.37 3.01 0.12 2.59 0.00 -1.26 -4.84 105.19 105.18 1jhb n GLY 41 Ca 0.13 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.00 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 0.37 -8.90 0.99 3.38 -1.65 -3.44 115.31 106.06 1jhb h LEU 42 Ca 0.00 -0.67 -0.59 0.00 0.09 0.00 0.00 57.88 56.71 1jhb h LEU 42 Cb 0.00 -0.11 -0.09 0.00 0.09 0.00 0.00 40.66 40.55 1jhb h LEU 42 CO 0.00 0.98 0.58 -0.22 0.09 0.00 0.00 178.44 179.87 1jhb s LEU 43 N -8.66 4.02 0.11 1.67 1.98 -1.25 -0.81 118.68 115.75 1jhb s LEU 43 Ca -0.14 0.74 0.09 0.00 -2.89 0.00 0.00 54.13 51.92 1jhb s LEU 43 Cb 0.03 -3.26 -0.04 0.00 0.66 0.00 0.00 46.19 43.59 1jhb s LEU 43 CO 0.77 -0.76 -0.21 -0.70 -1.89 0.00 0.00 176.35 173.56 1jhb s GLU 44 N 3.30 1.17 -0.08 1.98 2.12 0.26 -4.98 118.70 122.47 1jhb s GLU 44 Ca 0.38 -1.22 0.03 0.00 0.36 0.00 0.00 54.97 54.52 1jhb s GLU 44 Cb -0.13 -1.44 0.01 0.00 0.26 0.00 0.00 34.13 32.82 1jhb s GLU 44 CO 0.15 0.33 -0.18 -0.06 -0.54 0.00 0.00 175.26 174.96 1jhb s PHE 45 N -1.26 2.02 -0.30 5.30 0.08 -1.26 -1.10 117.98 121.45 1jhb s PHE 45 Ca 0.08 -0.79 -0.00 0.00 0.12 0.00 0.00 56.93 56.35 1jhb s PHE 45 Cb -0.09 -1.39 0.09 0.00 -0.57 0.00 0.00 43.02 41.06 1jhb s PHE 45 CO 0.05 -0.34 0.08 0.08 -0.10 0.00 0.00 175.22 174.99 1jhb s VAL 46 N 0.47 1.03 -0.02 -0.44 1.01 0.41 -4.95 120.40 117.90 1jhb s VAL 46 Ca -0.16 -1.42 -0.30 0.00 0.00 0.00 0.00 61.98 60.10 1jhb s VAL 46 Cb -0.17 -1.73 -0.07 0.00 0.00 0.00 0.00 36.38 34.41 1jhb s VAL 46 CO 0.06 -0.60 1.79 -0.62 0.00 0.00 0.00 175.10 175.74 1jhb s ASP 47 N 1.55 6.55 0.00 3.32 -1.08 -1.26 -1.26 116.67 124.49 1jhb s ASP 47 Ca 0.08 2.39 0.26 0.00 -0.52 0.00 0.00 52.55 54.76 1jhb s ASP 47 Cb -0.17 -2.53 0.62 0.00 -1.46 0.00 0.00 42.92 39.37 1jhb s ASP 47 CO -0.21 -1.01 1.49 2.30 0.52 0.00 0.00 175.17 178.26 1jhb n ILE 48 N 5.58 0.00 -0.95 4.11 -5.35 -0.15 -4.21 119.36 118.39 1jhb n ILE 48 Ca 0.19 -0.04 0.05 0.00 -0.27 0.00 0.00 62.75 62.67 1jhb n ILE 48 Cb 0.42 0.28 0.07 0.00 -1.74 0.00 0.00 39.64 38.67 1jhb n ILE 48 CO 0.00 0.00 0.00 1.07 -1.76 0.00 0.00 176.55 175.86 1jhb n THR 49 N -1.21 1.22 0.22 7.28 5.66 -1.26 -1.38 114.28 124.82 1jhb n THR 49 Ca 0.08 -1.42 -0.13 0.00 -3.05 0.00 0.00 64.05 59.53 1jhb n THR 49 Cb 0.34 0.15 -0.07 0.00 -1.55 0.00 0.00 70.33 69.20 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb h ALA 50 N 0.00 -0.59 0.00 1.79 0.00 -1.93 -3.47 119.26 115.06 1jhb h ALA 50 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1jhb h ALA 50 Cb 0.94 0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.96 1jhb h ALA 50 CO 0.00 -0.64 0.00 0.25 0.00 0.00 0.00 179.25 178.86 1jhb n THR 51 N -5.21 0.00 0.58 0.00 -2.24 -1.26 -5.00 114.28 101.15 1jhb n THR 51 Ca -0.10 0.00 0.02 0.00 -2.27 0.00 0.00 64.05 61.70 1jhb n THR 51 Cb 0.29 0.00 0.10 0.00 -2.10 0.00 0.00 70.33 68.63 1jhb n THR 51 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1jhb n ASN 52 N -1.49 2.13 -2.08 3.42 2.85 -1.26 -4.87 115.26 113.96 1jhb n ASN 52 Ca 0.00 -2.22 -0.03 0.00 -0.11 0.00 0.00 54.58 52.22 1jhb n ASN 52 Cb 0.00 -0.52 0.00 0.00 1.24 0.00 0.00 39.78 40.50 1jhb n ASN 52 CO 0.00 0.00 0.00 1.57 -2.11 0.00 0.00 177.26 176.72 1jhb n HIS 53 N 0.15 -1.54 0.05 1.20 -0.00 -1.25 -4.76 115.22 109.08 1jhb n HIS 53 Ca 0.07 0.63 -0.12 0.00 -0.00 0.00 0.00 57.72 58.30 1jhb n HIS 53 Cb 0.47 -2.62 -0.08 0.00 -0.00 0.00 0.00 29.99 27.76 1jhb n HIS 53 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1jhb h THR 54 N 0.91 0.00 -0.79 3.57 1.03 -1.56 -1.92 112.91 114.15 1jhb h THR 54 Ca 0.00 0.00 0.19 0.00 -0.01 0.00 0.00 66.41 66.59 1jhb h THR 54 Cb 0.39 0.00 -0.12 0.00 -1.07 0.00 0.00 68.15 67.35 1jhb h THR 54 CO 0.08 0.00 0.19 -1.13 -0.01 0.00 0.00 175.52 174.65 1jhb h ASN 55 N -0.52 -0.01 -0.42 0.00 -1.24 -1.93 0.53 115.58 111.99 1jhb h ASN 55 Ca 0.01 0.17 -0.03 0.00 0.71 0.00 0.00 56.30 57.15 1jhb h ASN 55 Cb 0.55 0.23 -0.02 0.00 0.73 0.00 0.00 38.32 39.81 1jhb h ASN 55 CO -0.26 -0.08 0.14 -0.08 -1.29 0.00 0.00 177.43 175.85 1jhb h GLU 56 N 0.24 0.65 -0.64 6.67 4.22 -1.89 -1.68 114.58 122.17 1jhb h GLU 56 Ca 0.46 -0.14 -0.04 0.00 0.08 0.00 0.00 59.36 59.73 1jhb h GLU 56 Cb 0.84 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.97 1jhb h GLU 56 CO -0.57 0.63 0.24 0.82 -2.18 0.00 0.00 179.01 177.95 1jhb h ILE 57 N 0.54 1.23 -0.23 2.32 2.04 -0.25 -1.02 117.51 122.14 1jhb h ILE 57 Ca 0.14 -0.74 -0.18 0.00 1.00 0.00 0.00 64.86 65.08 1jhb h ILE 57 Cb 0.25 0.49 -0.00 0.00 -0.74 0.00 0.00 36.82 36.82 1jhb h ILE 57 CO -0.01 0.29 -0.59 1.56 0.00 0.00 0.00 178.15 179.41 1jhb h GLN 58 N 0.92 0.75 0.04 2.37 4.20 0.23 0.23 115.11 123.85 1jhb h GLN 58 Ca 0.21 -0.50 -0.00 0.00 0.06 0.00 0.00 58.65 58.42 1jhb h GLN 58 Cb 0.21 0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.05 1jhb h GLN 58 CO -0.02 1.12 -0.02 -0.44 -0.67 0.00 0.00 178.83 178.80 1jhb h ASP 59 N 0.57 -0.05 -0.72 1.46 5.19 -1.18 -1.63 116.42 120.05 1jhb h ASP 59 Ca 0.00 -0.06 0.06 0.00 -0.62 0.00 0.00 57.03 56.41 1jhb h ASP 59 Cb 1.18 0.01 -0.06 0.00 0.18 0.00 0.00 39.33 40.64 1jhb h ASP 59 CO 0.12 0.03 0.42 0.22 -3.12 0.00 0.00 179.24 176.91 1jhb h TYR 60 N -0.13 0.78 -0.36 4.55 3.20 -0.88 -2.42 116.97 121.71 1jhb h TYR 60 Ca -0.01 0.03 -0.05 0.00 3.14 0.00 0.00 58.73 61.84 1jhb h TYR 60 Cb 0.11 -0.25 -0.02 0.00 1.54 0.00 0.00 36.73 38.11 1jhb h TYR 60 CO -0.05 0.39 0.00 -0.07 -1.64 0.00 0.00 178.16 176.79 1jhb h LEU 61 N 0.78 0.53 -0.47 2.82 3.38 -0.43 0.91 115.31 122.84 1jhb h LEU 61 Ca 0.32 -0.10 0.03 0.00 0.09 0.00 0.00 57.88 58.22 1jhb h LEU 61 Cb 0.16 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.74 1jhb h LEU 61 CO -0.17 0.60 0.25 -0.61 0.09 0.00 0.00 178.44 178.60 1jhb h GLN 62 N 0.54 0.48 0.25 1.13 4.15 -0.79 0.24 115.11 121.11 1jhb h GLN 62 Ca 0.11 -0.03 -0.01 0.00 0.77 0.00 0.00 58.65 59.49 1jhb h GLN 62 Cb 0.35 -0.11 0.00 0.00 0.21 0.00 0.00 27.48 27.93 1jhb h GLN 62 CO 0.01 0.31 -0.12 0.37 -1.93 0.00 0.00 178.83 177.47 1jhb h GLN 63 N 0.49 -0.33 0.00 1.69 5.75 -1.24 0.50 115.11 121.98 1jhb h GLN 63 Ca 0.20 0.02 -0.07 0.00 -0.15 0.00 0.00 58.65 58.65 1jhb h GLN 63 Cb 0.08 0.07 -0.01 0.00 1.07 0.00 0.00 27.48 28.70 1jhb h GLN 63 CO -0.13 -0.01 -0.32 1.25 -2.65 0.00 0.00 178.83 176.97 1jhb h LEU 64 N -0.67 0.00 0.00 -2.39 5.85 -0.62 -3.32 115.31 114.15 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 0.47 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.50 1jhb h LEU 64 CO 0.06 0.32 -0.91 0.35 -0.34 0.00 0.00 178.44 177.92 1jhb n THR 65 N -4.12 0.00 0.00 1.05 -2.24 0.05 -5.00 114.28 104.02 1jhb n THR 65 Ca -0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.76 1jhb n THR 65 Cb 0.37 -0.54 0.00 0.00 -2.10 0.00 0.00 70.33 68.06 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 2.64 1.62 3.08 3.38 0.00 0.16 -5.04 105.19 111.04 1jhb n GLY 66 Ca 0.00 -0.44 -0.07 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.53 0.48 -1.81 4.61 0.00 -1.20 -4.75 121.76 118.55 1jhb s ALA 67 Ca 0.00 -1.14 0.22 0.00 0.00 0.00 0.00 51.96 51.05 1jhb s ALA 67 Cb 0.00 0.25 -0.02 0.00 0.00 0.00 0.00 23.12 23.35 1jhb s ALA 67 CO 0.00 -0.34 1.07 2.89 0.00 0.00 0.00 175.76 179.38 1jhb n ARG 68 N 0.29 0.94 -2.14 0.00 1.85 -1.26 -3.08 116.66 113.26 1jhb n ARG 68 Ca -0.15 -0.77 -0.41 0.00 -1.00 0.00 0.00 57.85 55.51 1jhb n ARG 68 Cb 0.60 -1.48 -0.03 0.00 -1.05 0.00 0.00 32.46 30.50 1jhb n ARG 68 CO 0.00 0.00 0.00 0.95 -0.01 0.00 0.00 177.63 178.57 1jhb s THR 69 N -2.59 3.04 0.16 8.89 -4.23 -1.26 -4.86 115.64 114.79 1jhb s THR 69 Ca 0.17 0.84 0.01 0.00 -1.18 0.00 0.00 61.69 61.53 1jhb s THR 69 Cb 0.18 -3.54 -0.04 0.00 1.34 0.00 0.00 72.50 70.44 1jhb s THR 69 CO 0.63 0.12 0.31 0.68 -0.54 0.00 0.00 174.62 175.82 1jhb s VAL 70 N 0.26 5.29 0.20 2.29 -7.23 -1.26 -3.80 120.40 116.14 1jhb s VAL 70 Ca 0.59 -0.57 -0.31 0.00 -1.81 0.00 0.00 61.98 59.88 1jhb s VAL 70 Cb -0.38 -3.73 -0.10 0.00 0.56 0.00 0.00 36.38 32.72 1jhb s VAL 70 CO 0.38 -0.11 1.50 -2.16 -0.31 0.00 0.00 175.10 174.40 1jhb s PRO 71 N -3.23 4.24 -0.42 4.82 0.04 -1.26 -4.72 135.00 134.48 1jhb s PRO 71 Ca 0.36 2.31 -0.20 0.00 0.04 0.00 0.00 61.00 63.52 1jhb s PRO 71 Cb -0.11 -3.14 0.02 0.00 0.04 0.00 0.00 34.50 31.31 1jhb s PRO 71 CO 0.29 -0.51 0.58 1.03 0.04 0.00 0.00 177.00 178.42 1jhb s ARG 72 N 0.46 3.32 -0.12 4.56 1.81 -0.82 -3.82 118.95 124.35 1jhb s ARG 72 Ca 0.65 -0.39 -0.24 0.00 -1.72 0.00 0.00 55.73 54.03 1jhb s ARG 72 Cb -0.42 -3.92 -0.03 0.00 -0.45 0.00 0.00 34.95 30.13 1jhb s ARG 72 CO 0.37 -0.90 0.73 0.08 -0.68 0.00 0.00 175.30 174.89 1jhb s VAL 73 N 2.61 4.99 -0.09 3.52 1.01 -0.86 -1.93 120.40 129.65 1jhb s VAL 73 Ca 0.20 1.46 0.00 0.00 0.00 0.00 0.00 61.98 63.64 1jhb s VAL 73 Cb -0.15 -4.05 -0.03 0.00 0.00 0.00 0.00 36.38 32.15 1jhb s VAL 73 CO 0.17 0.16 -0.08 -0.36 0.00 0.00 0.00 175.10 174.98 1jhb s PHE 74 N 1.40 2.90 -0.23 5.22 0.40 -0.14 -1.09 117.98 126.44 1jhb s PHE 74 Ca 0.36 -0.15 0.00 0.00 -0.60 0.00 0.00 56.93 56.54 1jhb s PHE 74 Cb -0.17 -1.76 0.03 0.00 0.51 0.00 0.00 43.02 41.63 1jhb s PHE 74 CO 0.15 0.17 -0.11 0.42 0.70 0.00 0.00 175.22 176.55 1jhb s ILE 75 N -0.42 2.49 -0.71 0.64 1.09 0.14 -1.06 121.20 123.36 1jhb s ILE 75 Ca 0.06 -1.13 -0.07 0.00 -1.10 0.00 0.00 60.65 58.41 1jhb s ILE 75 Cb -0.12 -2.25 0.01 0.00 -1.06 0.00 0.00 42.46 39.04 1jhb s ILE 75 CO 0.02 0.25 0.64 0.61 -0.10 0.00 0.00 174.94 176.36 1jhb n GLY 76 N 4.60 -1.07 2.35 6.18 0.00 0.28 -1.39 105.19 116.14 1jhb n GLY 76 Ca -0.17 0.71 0.00 0.00 0.00 0.00 0.00 46.02 46.56 1jhb n GLY 76 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1jhb n LYS 77 N -1.83 -1.88 -3.93 1.61 4.76 -0.56 -4.53 118.16 111.81 1jhb n LYS 77 Ca -0.16 0.15 -0.35 0.00 -2.87 0.00 0.00 58.31 55.09 1jhb n LYS 77 Cb 0.62 -3.25 -0.14 0.00 -1.84 0.00 0.00 35.03 30.42 1jhb n LYS 77 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 1jhb s ASP 78 N -0.66 4.58 0.03 4.39 -1.08 -0.48 -5.01 116.67 118.45 1jhb s ASP 78 Ca 0.00 -1.01 -0.30 0.00 -0.52 0.00 0.00 52.55 50.71 1jhb s ASP 78 Cb 0.00 -1.70 -0.07 0.00 -1.46 0.00 0.00 42.92 39.69 1jhb s ASP 78 CO 0.00 -0.18 1.62 0.00 0.52 0.00 0.00 175.17 177.13 1jhb h ILE 80 N 5.00 0.85 0.00 0.00 -0.00 -1.46 -3.48 117.51 118.41 1jhb h ILE 80 Ca -0.41 -2.31 0.00 0.00 -0.00 0.00 0.00 64.86 62.14 1jhb h ILE 80 Cb 1.19 2.34 0.00 0.00 -0.00 0.00 0.00 36.82 40.36 1jhb h ILE 80 CO 0.93 0.48 0.00 0.61 -0.00 0.00 0.00 178.15 180.17 1jhb n GLY 81 N 1.31 0.87 0.00 0.16 0.00 -1.24 -4.85 105.19 101.44 1jhb n GLY 81 Ca -0.03 -1.98 0.00 0.00 0.00 0.00 0.00 46.02 44.01 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 1.56 0.20 -0.02 0.00 -1.26 -2.04 105.19 103.64 1jhb n GLY 82 Ca 0.00 -2.00 -0.04 0.00 0.00 0.00 0.00 46.02 43.98 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 0.28 0.65 0.26 0.00 0.87 -1.95 -1.22 113.55 112.45 1jhb h SER 84 Ca 0.02 -0.35 -0.01 0.00 -1.23 0.00 0.00 61.79 60.21 1jhb h SER 84 Cb 0.88 -0.19 0.00 0.00 -0.44 0.00 0.00 62.40 62.66 1jhb h SER 84 CO 0.07 1.08 -0.12 0.44 -0.53 0.00 0.00 176.83 177.77 1jhb h ASP 85 N 0.44 -0.29 -0.63 6.23 3.32 -1.83 -2.99 116.42 120.66 1jhb h ASP 85 Ca 0.00 -0.20 0.12 0.00 0.02 0.00 0.00 57.03 56.98 1jhb h ASP 85 Cb 1.12 0.08 -0.09 0.00 0.22 0.00 0.00 39.33 40.66 1jhb h ASP 85 CO 0.11 0.06 0.15 0.25 -1.72 0.00 0.00 179.24 178.09 1jhb h LEU 86 N -0.68 0.04 -0.63 1.55 5.85 -0.89 0.11 115.31 120.67 1jhb h LEU 86 Ca -0.04 0.11 0.06 0.00 0.84 0.00 0.00 57.88 58.86 1jhb h LEU 86 Cb 0.47 0.14 -0.06 0.00 0.37 0.00 0.00 40.66 41.59 1jhb h LEU 86 CO 0.06 0.02 0.33 0.58 -0.34 0.00 0.00 178.44 179.09 1jhb h VAL 87 N 0.29 0.94 0.00 1.05 2.07 -1.24 0.99 116.25 120.35 1jhb h VAL 87 Ca 0.33 -0.21 -0.00 0.00 0.82 0.00 0.00 66.70 67.64 1jhb h VAL 87 Cb 0.49 0.27 0.00 0.00 -1.52 0.00 0.00 31.29 30.54 1jhb h VAL 87 CO -0.40 0.11 -0.00 0.28 0.02 0.00 0.00 177.57 177.58 1jhb h SER 88 N 0.61 -0.00 -0.93 0.57 0.02 -0.70 0.16 113.55 113.27 1jhb h SER 88 Ca 0.29 -0.34 0.09 0.00 -0.84 0.00 0.00 61.79 60.98 1jhb h SER 88 Cb 0.21 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 62.68 1jhb h SER 88 CO -0.20 0.34 0.60 -0.07 -1.14 0.00 0.00 176.83 176.37 1jhb h LEU 89 N -0.34 0.90 0.48 5.07 4.07 -0.86 0.22 115.31 124.84 1jhb h LEU 89 Ca -0.00 0.02 -0.02 0.00 0.08 0.00 0.00 57.88 57.96 1jhb h LEU 89 Cb 0.34 -0.17 0.00 0.00 1.08 0.00 0.00 40.66 41.92 1jhb h LEU 89 CO 0.00 0.54 -0.23 -0.61 -1.08 0.00 0.00 178.44 177.06 1jhb h GLN 90 N 1.00 -0.62 0.00 1.13 -0.00 -0.33 0.33 115.11 116.62 1jhb h GLN 90 Ca 0.42 0.04 -0.11 0.00 -0.00 0.00 0.00 58.65 59.00 1jhb h GLN 90 Cb 0.31 0.14 -0.02 0.00 0.00 0.00 0.00 27.48 27.92 1jhb h GLN 90 CO -0.18 -0.32 -0.54 0.37 0.00 0.00 0.00 178.83 178.16 1jhb h GLN 91 N -1.00 0.00 0.00 1.69 -0.00 -0.21 -1.55 115.11 114.03 1jhb h GLN 91 Ca -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.58 1jhb h GLN 91 Cb 0.59 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.07 1jhb h GLN 91 CO 0.11 0.54 -0.52 0.45 0.00 0.00 0.00 178.83 179.41 1jhb n SER 92 N -3.86 0.69 0.00 -0.69 2.88 0.74 -4.98 113.62 108.40 1jhb n SER 92 Ca -0.01 0.17 0.00 0.00 -1.33 0.00 0.00 58.87 57.70 1jhb n SER 92 Cb 0.55 0.02 0.00 0.00 -0.75 0.00 0.00 64.21 64.03 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 0.69 0.26 0.46 0.00 -0.58 -4.92 105.19 102.44 1jhb n GLY 93 Ca 0.04 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.18 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 1.81 0.00 -0.37 1.61 3.07 -0.71 -2.11 114.58 117.88 1jhb h GLU 94 Ca 0.00 0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.83 1jhb h GLU 94 Cb 0.00 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 27.89 1jhb h GLU 94 CO 0.00 0.13 0.11 1.25 -1.40 0.00 0.00 179.01 179.09 1jhb h LEU 95 N 0.00 0.49 0.02 1.33 5.85 -1.15 -2.38 115.31 119.47 1jhb h LEU 95 Ca -0.00 -0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.66 1jhb h LEU 95 Cb 0.33 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.24 1jhb h LEU 95 CO 0.02 0.48 -0.01 -0.07 -0.34 0.00 0.00 178.44 178.51 1jhb h LEU 96 N 0.53 -0.02 -0.32 2.25 -0.00 -1.60 0.57 115.31 116.71 1jhb h LEU 96 Ca 0.13 -0.25 -0.01 0.00 -0.00 0.00 0.00 57.88 57.75 1jhb h LEU 96 Cb 0.17 0.01 -0.02 0.00 -0.00 0.00 0.00 40.66 40.82 1jhb h LEU 96 CO -0.01 0.24 0.18 0.74 -0.00 0.00 0.00 178.44 179.59 1jhb h THR 97 N -0.28 1.13 -0.51 0.22 2.02 -1.65 0.84 112.91 114.68 1jhb h THR 97 Ca -0.00 -0.34 0.08 0.00 0.77 0.00 0.00 66.41 66.91 1jhb h THR 97 Cb 0.27 0.78 -0.07 0.00 -1.74 0.00 0.00 68.15 67.39 1jhb h THR 97 CO 0.00 0.13 0.14 0.03 0.37 0.00 0.00 175.52 176.20 1jhb h ARG 98 N 0.40 0.28 0.20 6.66 2.47 -1.21 0.87 114.38 124.05 1jhb h ARG 98 Ca 0.11 -0.02 -0.01 0.00 -1.26 0.00 0.00 59.98 58.81 1jhb h ARG 98 Cb 0.06 -0.06 0.00 0.00 -1.65 0.00 0.00 29.97 28.32 1jhb h ARG 98 CO -0.02 0.19 -0.10 -0.07 0.56 0.00 0.00 179.97 180.53 1jhb h LEU 99 N 0.29 -0.23 -2.06 3.04 3.38 -0.67 -3.24 115.31 115.82 1jhb h LEU 99 Ca 0.25 -0.27 0.05 0.00 0.09 0.00 0.00 57.88 58.00 1jhb h LEU 99 Cb 0.32 0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.12 1jhb h LEU 99 CO -0.30 0.18 0.12 0.11 0.09 0.00 0.00 178.44 178.65 1jhb h LYS 100 N -0.70 0.00 -0.86 1.13 1.57 -0.54 -0.05 116.57 117.13 1jhb h LYS 100 Ca -0.03 0.00 0.16 0.00 -1.87 0.00 0.00 60.65 58.91 1jhb h LYS 100 Cb 0.49 0.00 -0.10 0.00 0.08 0.00 0.00 32.23 32.70 1jhb h LYS 100 CO 0.05 0.00 0.43 0.37 -0.57 0.00 0.00 179.45 179.72 1jhb h GLN 101 N 0.00 0.56 -0.24 3.15 4.15 -0.85 -1.38 115.11 120.50 1jhb h GLN 101 Ca 0.08 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.46 1jhb h GLN 101 Cb 0.32 -0.13 0.00 0.00 0.21 0.00 0.00 27.48 27.88 1jhb h GLN 101 CO -0.00 0.37 0.00 0.44 -1.93 0.00 0.00 178.83 177.71 1jhb n ILE 102 N -4.91 0.31 -2.36 2.39 -6.64 -0.04 -4.92 119.36 103.19 1jhb n ILE 102 Ca 0.18 -0.41 0.00 0.00 -1.77 0.00 0.00 62.75 60.75 1jhb n ILE 102 Cb 0.48 0.37 0.00 0.00 -1.44 0.00 0.00 39.64 39.04 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 1.14 0.85 0.00 3.28 0.00 -0.52 -4.84 105.19 105.10 1jhb n GLY 103 Ca 0.15 -0.71 -0.00 0.00 0.00 0.00 0.00 46.02 45.46 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 0.00 -2.67 4.61 0.00 -1.72 -3.44 119.26 116.04 1jhb h ALA 104 Ca 0.00 -0.21 -0.52 0.00 0.00 0.00 0.00 54.91 54.18 1jhb h ALA 104 Cb 0.98 0.02 0.04 0.00 0.00 0.00 0.00 17.79 18.83 1jhb h ALA 104 CO 0.00 0.02 0.69 -0.51 0.00 0.00 0.00 179.25 179.45 1jhb s LEU 105 N -4.60 4.40 0.00 0.00 2.01 -1.26 0.11 118.68 119.34 1jhb s LEU 105 Ca -0.01 2.46 0.27 0.00 0.01 0.00 0.00 54.13 56.86 1jhb s LEU 105 Cb 0.00 -3.61 1.64 0.00 0.01 0.00 0.00 46.19 44.23 1jhb s LEU 105 CO 0.01 -0.59 1.99 1.67 1.01 0.00 0.00 176.35 180.44