#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 -0.23 0.00 0.00 6.02 -1.26 -3.77 117.38 118.14 1jhb n GLN 3 Ca 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 57.00 57.14 1jhb n GLN 3 Cb 0.00 -0.29 0.00 0.00 1.02 0.00 0.00 30.24 30.98 1jhb n GLN 3 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1jhb n GLU 4 N -0.91 0.00 -0.20 -1.09 4.71 -1.26 -3.40 120.64 118.49 1jhb n GLU 4 Ca 0.00 0.22 -0.09 0.00 -0.01 0.00 0.00 57.16 57.28 1jhb n GLU 4 Cb 0.05 -1.78 -0.04 0.00 -1.01 0.00 0.00 31.44 28.65 1jhb n GLU 4 CO 0.00 0.00 0.00 0.35 0.09 0.00 0.00 177.13 177.57 1jhb h PHE 5 N 0.00 -1.34 0.68 -0.32 3.04 -1.99 0.61 116.94 117.61 1jhb h PHE 5 Ca 0.00 0.08 -0.03 0.00 3.98 0.00 0.00 57.97 62.00 1jhb h PHE 5 Cb 0.56 0.66 0.01 0.00 2.56 0.00 0.00 35.95 39.75 1jhb h PHE 5 CO 0.00 -0.43 -0.33 0.28 -2.02 0.00 0.00 178.31 175.81 1jhb h VAL 6 N -0.25 0.13 -0.87 1.41 2.07 -1.79 -3.22 116.25 113.74 1jhb h VAL 6 Ca 0.16 -0.29 0.11 0.00 0.82 0.00 0.00 66.70 67.51 1jhb h VAL 6 Cb 0.56 0.17 -0.06 0.00 -1.52 0.00 0.00 31.29 30.44 1jhb h VAL 6 CO -0.68 0.02 0.56 0.78 0.02 0.00 0.00 177.57 178.27 1jhb h ASN 7 N -1.17 0.71 -0.00 0.57 2.35 -1.45 -1.84 115.58 114.75 1jhb h ASN 7 Ca -0.09 0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.68 1jhb h ASN 7 Cb 0.73 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 38.98 1jhb h ASN 7 CO 0.15 0.40 -0.80 0.00 -1.65 0.00 0.00 177.43 175.53 1jhb h LYS 9 N 0.48 0.56 -7.21 0.00 1.79 -1.34 -3.43 116.57 107.41 1jhb h LYS 9 Ca 0.00 -0.12 -0.53 0.00 -2.18 0.00 0.00 60.65 57.83 1jhb h LYS 9 Cb 0.50 -0.08 0.15 0.00 -1.58 0.00 0.00 32.23 31.22 1jhb h LYS 9 CO 0.00 0.57 0.35 0.42 -1.08 0.00 0.00 179.45 179.71 1jhb s ILE 10 N -5.43 2.48 0.02 1.86 1.01 -1.05 -4.94 121.20 115.15 1jhb s ILE 10 Ca -0.13 0.21 -0.09 0.00 0.00 0.00 0.00 60.65 60.64 1jhb s ILE 10 Cb 0.09 -2.67 0.00 0.00 0.01 0.00 0.00 42.46 39.90 1jhb s ILE 10 CO 0.75 -0.15 0.18 -1.58 0.00 0.00 0.00 174.94 174.14 1jhb s GLN 11 N -4.16 0.61 0.07 2.79 2.00 -1.26 -4.96 119.66 114.75 1jhb s GLN 11 Ca 0.71 -0.51 -0.31 0.00 -2.00 0.00 0.00 55.36 53.25 1jhb s GLN 11 Cb -0.26 0.25 -0.08 0.00 0.80 0.00 0.00 33.01 33.72 1jhb s GLN 11 CO 0.48 -0.16 1.66 -1.25 -0.50 0.00 0.00 175.29 175.51 1jhb s PRO 12 N -2.00 4.20 0.00 1.67 0.04 -1.26 -2.63 135.00 135.01 1jhb s PRO 12 Ca -0.10 2.34 0.00 0.00 0.04 0.00 0.00 61.00 63.29 1jhb s PRO 12 Cb -0.04 -3.58 0.00 0.00 0.04 0.00 0.00 34.50 30.92 1jhb s PRO 12 CO -0.01 -0.73 0.00 0.41 0.04 0.00 0.00 177.00 176.71 1jhb n GLY 13 N 3.99 0.72 3.15 0.56 0.00 -1.26 -4.95 105.19 107.39 1jhb n GLY 13 Ca 0.16 -0.75 -0.08 0.00 0.00 0.00 0.00 46.02 45.34 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 -4.46 0.76 -0.28 1.61 2.20 -1.08 -4.97 119.74 113.53 1jhb s LYS 14 Ca 0.00 -1.19 0.02 0.00 -0.36 0.00 0.00 55.97 54.44 1jhb s LYS 14 Cb 0.00 0.26 0.06 0.00 -1.51 0.00 0.00 37.83 36.64 1jhb s LYS 14 CO 0.00 -0.20 -0.06 0.08 -0.36 0.00 0.00 175.35 174.81 1jhb s VAL 15 N -3.93 2.44 -0.06 4.02 1.01 0.59 -0.58 120.40 123.89 1jhb s VAL 15 Ca 0.10 -1.61 0.03 0.00 0.00 0.00 0.00 61.98 60.50 1jhb s VAL 15 Cb 0.07 -2.45 0.01 0.00 0.00 0.00 0.00 36.38 34.01 1jhb s VAL 15 CO -0.07 -0.10 -0.14 -0.69 0.00 0.00 0.00 175.10 174.10 1jhb s VAL 16 N 1.13 1.26 -0.19 2.92 1.01 0.34 -0.76 120.40 126.12 1jhb s VAL 16 Ca -0.06 -0.58 -0.02 0.00 0.00 0.00 0.00 61.98 61.31 1jhb s VAL 16 Cb -0.20 -1.12 0.06 0.00 0.00 0.00 0.00 36.38 35.12 1jhb s VAL 16 CO -0.04 0.38 0.02 -0.69 0.00 0.00 0.00 175.10 174.76 1jhb s VAL 17 N 0.40 0.67 -0.24 2.92 1.01 -0.18 -0.36 120.40 124.62 1jhb s VAL 17 Ca -0.10 -0.58 -0.29 0.00 0.00 0.00 0.00 61.98 61.00 1jhb s VAL 17 Cb -0.14 -1.10 0.01 0.00 0.00 0.00 0.00 36.38 35.15 1jhb s VAL 17 CO 0.03 -0.13 1.08 -0.36 0.00 0.00 0.00 175.10 175.72 1jhb s PHE 18 N 1.80 3.23 0.27 5.22 0.08 -0.29 -0.08 117.98 128.20 1jhb s PHE 18 Ca -0.01 1.35 0.02 0.00 0.12 0.00 0.00 56.93 58.41 1jhb s PHE 18 Cb -0.17 -3.39 -0.05 0.00 -0.57 0.00 0.00 43.02 38.84 1jhb s PHE 18 CO -0.07 -0.72 0.08 0.96 -0.10 0.00 0.00 175.22 175.37 1jhb s ILE 19 N 3.35 0.73 0.00 0.64 -4.36 0.01 -1.11 121.20 120.45 1jhb s ILE 19 Ca 0.46 -2.00 0.05 0.00 -0.26 0.00 0.00 60.65 58.90 1jhb s ILE 19 Cb -0.15 -2.63 -0.02 0.00 1.25 0.00 0.00 42.46 40.91 1jhb s ILE 19 CO 0.09 -0.04 -0.17 -1.59 0.24 0.00 0.00 174.94 173.47 1jhb s LYS 20 N -3.99 1.30 0.00 0.37 -2.85 -1.26 -0.55 119.74 112.76 1jhb s LYS 20 Ca 0.36 -0.65 0.00 0.00 -1.00 0.00 0.00 55.97 54.68 1jhb s LYS 20 Cb 0.08 -1.28 0.00 0.00 -2.06 0.00 0.00 37.83 34.57 1jhb s LYS 20 CO 0.13 0.34 0.71 -0.35 0.10 0.00 0.00 175.35 176.29 1jhb n PRO 21 N 2.48 0.75 -1.28 1.78 -0.04 -1.26 -2.45 135.00 134.99 1jhb n PRO 21 Ca -0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.31 1jhb n PRO 21 Cb 0.54 -1.15 -0.01 0.00 -0.04 0.00 0.00 33.50 32.84 1jhb n PRO 21 CO 0.00 0.00 0.00 -2.37 -0.04 0.00 0.00 175.50 173.09 1jhb n THR 22 N 0.56 0.00 -4.43 0.52 5.66 -1.26 -5.05 114.28 110.28 1jhb n THR 22 Ca 0.00 -0.61 -0.31 0.00 -3.05 0.00 0.00 64.05 60.09 1jhb n THR 22 Cb 0.35 0.79 -0.16 0.00 -1.55 0.00 0.00 70.33 69.76 1jhb n THR 22 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb h PRO 24 N 7.54 0.00 0.00 0.00 0.13 -1.96 -2.25 132.00 135.46 1jhb h PRO 24 Ca -0.34 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.61 1jhb h PRO 24 Cb 1.17 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.28 1jhb h PRO 24 CO 0.54 0.15 -0.83 1.88 -0.23 0.00 0.00 178.00 179.51 1jhb h TYR 25 N 0.00 0.00 -0.19 1.56 -1.99 -1.95 -1.77 116.97 112.62 1jhb h TYR 25 Ca -0.00 0.00 -0.03 0.00 2.00 0.00 0.00 58.73 60.70 1jhb h TYR 25 Cb 0.41 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.14 1jhb h TYR 25 CO 0.00 0.83 0.00 0.00 -0.00 0.00 0.00 178.16 178.99 1jhb h ARG 27 N 0.10 0.15 0.40 0.00 2.43 -1.31 -0.41 114.38 115.73 1jhb h ARG 27 Ca 0.05 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.21 1jhb h ARG 27 Cb 0.38 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.88 1jhb h ARG 27 CO 0.01 0.10 -0.42 -0.09 -1.51 0.00 0.00 179.97 178.06 1jhb h ARG 28 N 0.15 -0.80 -0.99 0.20 9.65 -1.13 -2.82 114.38 118.63 1jhb h ARG 28 Ca 0.26 0.05 0.16 0.00 -1.10 0.00 0.00 59.98 59.36 1jhb h ARG 28 Cb 0.39 0.18 -0.09 0.00 -1.39 0.00 0.00 29.97 29.06 1jhb h ARG 28 CO -0.41 -0.54 0.62 0.00 2.80 0.00 0.00 179.97 182.44 1jhb h ALA 29 N -0.49 1.66 -0.55 2.80 0.00 -0.21 0.15 119.26 122.62 1jhb h ALA 29 Ca -0.03 0.05 0.06 0.00 0.00 0.00 0.00 54.91 54.99 1jhb h ALA 29 Cb 0.75 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 18.35 1jhb h ALA 29 CO -0.08 0.03 0.25 1.96 0.00 0.00 0.00 179.25 181.41 1jhb h GLN 30 N 0.83 0.46 0.15 0.00 4.20 -0.94 0.88 115.11 120.69 1jhb h GLN 30 Ca 0.53 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 59.21 1jhb h GLN 30 Cb 0.75 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.42 1jhb h GLN 30 CO -0.31 0.30 -0.07 0.93 -0.67 0.00 0.00 178.83 179.01 1jhb h GLU 31 N 0.47 -0.20 -0.71 1.46 4.39 -0.68 0.05 114.58 119.37 1jhb h GLU 31 Ca 0.26 0.01 0.13 0.00 0.34 0.00 0.00 59.36 60.10 1jhb h GLU 31 Cb 0.23 0.04 -0.13 0.00 -0.10 0.00 0.00 28.75 28.79 1jhb h GLU 31 CO -0.22 0.23 -0.32 0.82 -1.16 0.00 0.00 179.01 178.37 1jhb h ILE 32 N -0.74 0.15 0.06 3.13 2.04 -0.77 -0.02 117.51 121.36 1jhb h ILE 32 Ca -0.02 0.00 -0.11 0.00 1.00 0.00 0.00 64.86 65.73 1jhb h ILE 32 Cb 0.52 0.15 0.01 0.00 -0.74 0.00 0.00 36.82 36.76 1jhb h ILE 32 CO 0.03 0.00 -0.47 -0.07 0.00 0.00 0.00 178.15 177.64 1jhb h LEU 33 N -0.10 0.31 -0.07 1.44 3.38 -0.87 -3.36 115.31 116.04 1jhb h LEU 33 Ca 0.29 -0.91 0.00 0.00 0.09 0.00 0.00 57.88 57.35 1jhb h LEU 33 Cb 0.56 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.22 1jhb h LEU 33 CO -0.77 1.19 -0.07 -0.24 0.09 0.00 0.00 178.44 178.64 1jhb n SER 34 N -4.33 0.19 0.16 -0.43 2.88 0.00 -1.87 113.62 110.21 1jhb n SER 34 Ca -0.12 -0.17 0.13 0.00 -1.33 0.00 0.00 58.87 57.39 1jhb n SER 34 Cb 0.66 -0.22 0.47 0.00 -0.75 0.00 0.00 64.21 64.37 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 0.18 0.00 -7.10 -1.46 1.08 -1.15 -3.46 115.11 103.20 1jhb h GLN 35 Ca 0.00 0.00 -0.46 0.00 -1.45 0.00 0.00 58.65 56.74 1jhb h GLN 35 Cb 0.36 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 27.80 1jhb h GLN 35 CO 0.00 0.00 0.36 -0.51 -0.95 0.00 0.00 178.83 177.73 1jhb s LEU 36 N -4.97 3.81 0.00 1.46 1.43 -0.78 -4.93 118.68 114.70 1jhb s LEU 36 Ca 0.06 1.75 -0.01 0.00 -1.03 0.00 0.00 54.13 54.89 1jhb s LEU 36 Cb 0.10 -4.54 -0.06 0.00 0.03 0.00 0.00 46.19 41.72 1jhb s LEU 36 CO 0.50 -0.60 2.18 -0.81 0.23 0.00 0.00 176.35 177.85 1jhb n PRO 37 N -1.04 1.12 -2.07 1.29 -0.04 -1.26 -4.90 135.00 128.10 1jhb n PRO 37 Ca 0.08 -0.20 -0.38 0.00 -0.04 0.00 0.00 63.50 62.95 1jhb n PRO 37 Cb 0.53 -1.25 0.01 0.00 -0.04 0.00 0.00 33.50 32.76 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 0.38 2.69 0.06 0.52 1.01 -1.26 -2.69 121.20 121.91 1jhb s ILE 38 Ca 0.14 0.53 -0.32 0.00 0.00 0.00 0.00 60.65 61.00 1jhb s ILE 38 Cb 0.07 -3.27 -0.11 0.00 0.01 0.00 0.00 42.46 39.15 1jhb s ILE 38 CO 0.00 0.00 1.87 0.29 0.00 0.00 0.00 174.94 177.10 1jhb n LYS 39 N -0.60 2.63 -2.08 2.79 4.76 0.16 -4.87 118.16 120.95 1jhb n LYS 39 Ca 0.08 0.96 -0.37 0.00 -2.87 0.00 0.00 58.31 56.10 1jhb n LYS 39 Cb 0.46 -2.85 0.01 0.00 -1.84 0.00 0.00 35.03 30.81 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 3.36 3.49 0.00 1.97 0.74 -1.26 -1.50 119.66 126.45 1jhb s GLN 40 Ca 0.86 1.94 0.00 0.00 0.05 0.00 0.00 55.36 58.21 1jhb s GLN 40 Cb -0.53 -2.32 0.00 0.00 1.10 0.00 0.00 33.01 31.26 1jhb s GLN 40 CO 0.42 -0.82 0.00 0.41 -0.55 0.00 0.00 175.29 174.75 1jhb n GLY 41 N 0.54 2.93 0.13 2.59 0.00 -1.26 -4.85 105.19 105.26 1jhb n GLY 41 Ca 0.09 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.08 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 0.05 -9.04 0.99 3.38 -1.62 -3.42 115.31 105.65 1jhb h LEU 42 Ca 0.00 -0.03 -0.59 0.00 0.09 0.00 0.00 57.88 57.35 1jhb h LEU 42 Cb 0.00 -0.01 -0.08 0.00 0.09 0.00 0.00 40.66 40.65 1jhb h LEU 42 CO 0.00 0.71 0.55 -0.22 0.09 0.00 0.00 178.44 179.57 1jhb s LEU 43 N -7.53 4.08 -0.22 1.67 1.98 -1.25 -0.30 118.68 117.12 1jhb s LEU 43 Ca -0.01 1.09 -0.00 0.00 -2.89 0.00 0.00 54.13 52.31 1jhb s LEU 43 Cb 0.12 -3.27 0.06 0.00 0.66 0.00 0.00 46.19 43.76 1jhb s LEU 43 CO 0.78 -0.57 -0.03 -0.70 -1.89 0.00 0.00 176.35 173.95 1jhb s GLU 44 N 2.95 1.30 -0.61 1.98 2.12 0.06 -4.99 118.70 121.52 1jhb s GLU 44 Ca 0.37 -0.78 -0.25 0.00 0.36 0.00 0.00 54.97 54.67 1jhb s GLU 44 Cb -0.15 -2.40 0.04 0.00 0.26 0.00 0.00 34.13 31.89 1jhb s GLU 44 CO 0.08 -0.60 1.06 -0.06 -0.54 0.00 0.00 175.26 175.20 1jhb s PHE 45 N 1.56 2.64 -0.35 5.30 0.08 -1.26 -1.01 117.98 124.94 1jhb s PHE 45 Ca -0.04 -0.03 -0.20 0.00 0.12 0.00 0.00 56.93 56.78 1jhb s PHE 45 Cb -0.18 -4.31 0.00 0.00 -0.57 0.00 0.00 43.02 37.96 1jhb s PHE 45 CO -0.07 -1.59 0.63 0.08 -0.10 0.00 0.00 175.22 174.18 1jhb s VAL 46 N 4.50 4.90 -0.29 -0.44 1.01 0.88 -4.92 120.40 126.04 1jhb s VAL 46 Ca 0.32 0.61 -0.28 0.00 0.00 0.00 0.00 61.98 62.63 1jhb s VAL 46 Cb -0.11 -4.07 -0.03 0.00 0.00 0.00 0.00 36.38 32.17 1jhb s VAL 46 CO 0.18 -0.29 1.86 -0.62 0.00 0.00 0.00 175.10 176.23 1jhb s ASP 47 N 1.77 5.87 0.00 3.32 -1.08 -1.26 -0.81 116.67 124.49 1jhb s ASP 47 Ca 0.24 1.47 0.16 0.00 -0.52 0.00 0.00 52.55 53.91 1jhb s ASP 47 Cb -0.15 -2.52 0.91 0.00 -1.46 0.00 0.00 42.92 39.71 1jhb s ASP 47 CO 0.14 -1.70 1.42 2.30 0.52 0.00 0.00 175.17 177.86 1jhb n ILE 48 N 7.36 0.23 -2.57 4.11 -5.35 0.29 -3.02 119.36 120.40 1jhb n ILE 48 Ca 0.24 0.06 -0.00 0.00 -0.27 0.00 0.00 62.75 62.77 1jhb n ILE 48 Cb 0.46 -0.80 0.05 0.00 -1.74 0.00 0.00 39.64 37.61 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 -1.12 0.96 -0.71 7.28 5.66 -1.26 -2.05 114.28 123.03 1jhb n THR 49 Ca 0.10 -2.33 -0.17 0.00 -3.05 0.00 0.00 64.05 58.61 1jhb n THR 49 Cb 0.09 0.90 -0.05 0.00 -1.55 0.00 0.00 70.33 69.71 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb n ALA 50 N -0.23 4.66 -3.40 1.79 0.00 -1.17 -4.62 120.51 117.55 1jhb n ALA 50 Ca 0.10 -1.69 -0.16 0.00 0.00 0.00 0.00 53.44 51.70 1jhb n ALA 50 Cb 0.94 -2.72 0.02 0.00 0.00 0.00 0.00 19.45 17.70 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 3.53 -7.57 0.00 0.00 -2.24 -1.26 -4.97 114.28 101.77 1jhb n THR 51 Ca 0.38 -0.58 0.00 0.00 -2.27 0.00 0.00 64.05 61.59 1jhb n THR 51 Cb 0.32 -5.42 0.00 0.00 -2.10 0.00 0.00 70.33 63.13 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 -2.41 0.00 -2.72 3.42 2.85 -1.26 -5.12 115.26 110.02 1jhb n ASN 52 Ca -0.10 0.00 -0.08 0.00 -0.11 0.00 0.00 54.58 54.29 1jhb n ASN 52 Cb 0.58 0.00 0.10 0.00 1.24 0.00 0.00 39.78 41.70 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 0.00 -2.74 -0.12 1.20 -0.00 -1.26 -5.03 115.22 107.26 1jhb n HIS 53 Ca 0.00 -2.06 -0.08 0.00 -0.00 0.00 0.00 57.72 55.58 1jhb n HIS 53 Cb 0.00 1.63 -0.06 0.00 -0.00 0.00 0.00 29.99 31.55 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 2.70 0.00 -0.51 3.57 1.03 -1.83 -0.38 112.91 117.49 1jhb h THR 54 Ca -0.15 0.00 0.09 0.00 -0.01 0.00 0.00 66.41 66.34 1jhb h THR 54 Cb 1.16 0.00 -0.10 0.00 -1.07 0.00 0.00 68.15 68.13 1jhb h THR 54 CO 0.07 0.00 -0.35 0.78 -0.01 0.00 0.00 175.52 176.01 1jhb h ASN 55 N -0.20 -1.19 -0.56 0.00 4.21 -1.96 0.40 115.58 116.28 1jhb h ASN 55 Ca 0.06 0.22 -0.07 0.00 1.21 0.00 0.00 56.30 57.71 1jhb h ASN 55 Cb 0.35 0.57 -0.02 0.00 -1.12 0.00 0.00 38.32 38.10 1jhb h ASN 55 CO -0.42 -0.32 0.08 -0.08 -1.29 0.00 0.00 177.43 175.40 1jhb h GLU 56 N -0.21 0.93 -1.01 0.81 4.81 -1.92 -1.60 114.58 116.39 1jhb h GLU 56 Ca 0.20 -0.26 0.02 0.00 -0.13 0.00 0.00 59.36 59.19 1jhb h GLU 56 Cb 0.55 -0.11 -0.05 0.00 0.63 0.00 0.00 28.75 29.77 1jhb h GLU 56 CO -0.62 0.91 0.67 0.82 -0.73 0.00 0.00 179.01 180.05 1jhb h ILE 57 N 0.83 1.22 -0.32 2.32 2.04 -0.03 0.17 117.51 123.74 1jhb h ILE 57 Ca 0.17 -0.46 -0.14 0.00 1.00 0.00 0.00 64.86 65.43 1jhb h ILE 57 Cb 0.43 -0.22 -0.00 0.00 -0.74 0.00 0.00 36.82 36.29 1jhb h ILE 57 CO 0.01 0.24 -0.35 1.56 0.00 0.00 0.00 178.15 179.61 1jhb h GLN 58 N 1.33 0.80 0.09 2.37 4.20 0.27 0.12 115.11 124.29 1jhb h GLN 58 Ca 0.38 -0.44 -0.24 0.00 0.06 0.00 0.00 58.65 58.42 1jhb h GLN 58 Cb -0.09 0.02 0.02 0.00 0.30 0.00 0.00 27.48 27.74 1jhb h GLN 58 CO -0.10 1.07 -0.99 0.22 -0.67 0.00 0.00 178.83 178.36 1jhb h ASP 59 N 0.58 0.71 -0.20 1.46 1.82 -1.10 -2.51 116.42 117.18 1jhb h ASP 59 Ca 0.05 -0.83 0.05 0.00 -0.39 0.00 0.00 57.03 55.90 1jhb h ASP 59 Cb 0.94 -0.22 -0.05 0.00 0.68 0.00 0.00 39.33 40.68 1jhb h ASP 59 CO 0.09 1.47 -0.11 0.22 -1.61 0.00 0.00 179.24 179.29 1jhb h TYR 60 N 0.05 -0.27 -0.31 0.28 3.20 -0.63 -0.25 116.97 119.04 1jhb h TYR 60 Ca -0.15 0.02 0.07 0.00 3.14 0.00 0.00 58.73 61.82 1jhb h TYR 60 Cb 1.70 0.15 -0.01 0.00 1.54 0.00 0.00 36.73 40.11 1jhb h TYR 60 CO 0.14 -0.17 0.22 -0.07 -1.64 0.00 0.00 178.16 176.64 1jhb h LEU 61 N -0.10 0.07 -0.76 2.82 3.38 -1.02 0.04 115.31 119.76 1jhb h LEU 61 Ca 0.11 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.99 1jhb h LEU 61 Cb 0.27 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 1jhb h LEU 61 CO -0.26 0.05 -0.10 -0.61 0.09 0.00 0.00 178.44 177.60 1jhb h GLN 62 N 0.08 0.84 -0.13 1.13 4.15 -0.53 0.23 115.11 120.88 1jhb h GLN 62 Ca 0.14 -0.28 -0.03 0.00 0.77 0.00 0.00 58.65 59.25 1jhb h GLN 62 Cb 0.47 -0.07 -0.00 0.00 0.21 0.00 0.00 27.48 28.09 1jhb h GLN 62 CO -0.01 0.90 -0.04 0.37 -1.93 0.00 0.00 178.83 178.12 1jhb h GLN 63 N 0.76 0.25 0.00 1.69 4.15 -0.44 0.55 115.11 122.08 1jhb h GLN 63 Ca 0.13 -0.10 -0.07 0.00 0.77 0.00 0.00 58.65 59.38 1jhb h GLN 63 Cb 0.60 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.27 1jhb h GLN 63 CO 0.04 0.56 -0.33 1.25 -1.93 0.00 0.00 178.83 178.42 1jhb h LEU 64 N -0.07 0.00 -0.23 -2.39 5.85 -0.80 -3.35 115.31 114.32 1jhb h LEU 64 Ca 0.03 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.75 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 0.01 0.33 0.00 0.35 -0.34 0.00 0.00 178.44 178.79 1jhb n THR 65 N -3.33 0.00 0.00 1.05 -2.24 0.78 -5.02 114.28 105.52 1jhb n THR 65 Ca 0.01 -0.16 0.00 0.00 -2.27 0.00 0.00 64.05 61.63 1jhb n THR 65 Cb 0.56 1.48 0.00 0.00 -2.10 0.00 0.00 70.33 70.27 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 0.09 2.40 3.27 3.38 0.00 0.19 -4.98 105.19 109.54 1jhb n GLY 66 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.76 2.10 -0.19 4.61 0.00 -1.24 -4.88 121.76 119.40 1jhb s ALA 67 Ca 0.00 -1.04 0.14 0.00 0.00 0.00 0.00 51.96 51.06 1jhb s ALA 67 Cb 0.00 -0.60 -0.22 0.00 0.00 0.00 0.00 23.12 22.30 1jhb s ALA 67 CO 0.00 0.45 0.03 2.89 0.00 0.00 0.00 175.76 179.13 1jhb n ARG 68 N 2.75 0.97 -2.50 0.00 1.85 -1.26 -2.13 116.66 116.34 1jhb n ARG 68 Ca -0.17 0.01 -0.41 0.00 -1.00 0.00 0.00 57.85 56.28 1jhb n ARG 68 Cb 0.52 -1.47 -0.04 0.00 -1.05 0.00 0.00 32.46 30.42 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 -2.44 4.01 0.40 8.89 -4.23 -1.26 -4.80 115.64 116.20 1jhb s THR 69 Ca -0.12 1.60 -0.02 0.00 -1.18 0.00 0.00 61.69 61.96 1jhb s THR 69 Cb 0.06 -4.02 -0.04 0.00 1.34 0.00 0.00 72.50 69.84 1jhb s THR 69 CO 0.72 0.21 0.65 0.68 -0.54 0.00 0.00 174.62 176.34 1jhb s VAL 70 N 0.31 5.02 1.13 2.29 -7.23 -1.26 -4.51 120.40 116.16 1jhb s VAL 70 Ca 0.53 -0.14 -0.12 0.00 -1.81 0.00 0.00 61.98 60.43 1jhb s VAL 70 Cb -0.29 -3.85 0.27 0.00 0.56 0.00 0.00 36.38 33.07 1jhb s VAL 70 CO 0.32 -0.66 1.04 -2.16 -0.31 0.00 0.00 175.10 173.34 1jhb s PRO 71 N -4.42 -0.70 -0.18 4.82 0.04 -1.26 -4.76 135.00 128.53 1jhb s PRO 71 Ca 0.43 0.98 -0.04 0.00 0.04 0.00 0.00 61.00 62.41 1jhb s PRO 71 Cb -0.10 -1.57 0.06 0.00 0.04 0.00 0.00 34.50 32.93 1jhb s PRO 71 CO 0.39 -3.62 0.05 0.50 0.04 0.00 0.00 177.00 174.36 1jhb s ARG 72 N -4.47 0.45 -0.18 4.56 6.06 -0.27 -4.18 118.95 120.92 1jhb s ARG 72 Ca 0.68 -0.30 -0.18 0.00 -2.50 0.00 0.00 55.73 53.43 1jhb s ARG 72 Cb -0.25 -2.00 -0.03 0.00 0.06 0.00 0.00 34.95 32.72 1jhb s ARG 72 CO 0.64 -0.65 0.50 0.08 -2.50 0.00 0.00 175.30 173.37 1jhb s VAL 73 N 1.95 5.13 -0.34 7.11 1.01 -0.44 -1.14 120.40 133.69 1jhb s VAL 73 Ca 0.00 0.93 -0.11 0.00 0.00 0.00 0.00 61.98 62.80 1jhb s VAL 73 Cb -0.17 -3.82 -0.01 0.00 0.00 0.00 0.00 36.38 32.38 1jhb s VAL 73 CO -0.08 0.22 0.20 -0.36 0.00 0.00 0.00 175.10 175.08 1jhb s PHE 74 N 1.38 3.21 -0.21 5.22 0.40 0.51 -0.96 117.98 127.52 1jhb s PHE 74 Ca 0.24 -0.45 -0.17 0.00 -0.60 0.00 0.00 56.93 55.95 1jhb s PHE 74 Cb -0.15 -2.43 -0.03 0.00 0.51 0.00 0.00 43.02 40.91 1jhb s PHE 74 CO 0.10 -0.44 0.46 0.42 0.70 0.00 0.00 175.22 176.45 1jhb s ILE 75 N 1.66 5.14 -0.72 0.64 1.09 -0.21 -0.50 121.20 128.30 1jhb s ILE 75 Ca 0.05 0.81 -0.09 0.00 -1.10 0.00 0.00 60.65 60.33 1jhb s ILE 75 Cb -0.17 -3.78 0.01 0.00 -1.06 0.00 0.00 42.46 37.46 1jhb s ILE 75 CO 0.08 0.19 0.63 0.61 -0.10 0.00 0.00 174.94 176.35 1jhb n GLY 76 N 4.04 -1.01 1.99 6.18 0.00 0.26 -0.97 105.19 115.68 1jhb n GLY 76 Ca -0.06 0.73 -0.03 0.00 0.00 0.00 0.00 46.02 46.66 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 -1.93 -1.63 -4.12 1.61 4.81 -1.09 -4.75 118.16 111.06 1jhb n LYS 77 Ca -0.21 0.27 -0.33 0.00 -0.87 0.00 0.00 58.31 57.17 1jhb n LYS 77 Cb 0.66 -3.85 -0.16 0.00 0.02 0.00 0.00 35.03 31.70 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 -1.06 3.25 -0.16 3.14 2.15 -0.14 -5.05 116.67 118.80 1jhb s ASP 78 Ca 0.00 -0.62 -0.29 0.00 0.43 0.00 0.00 52.55 52.07 1jhb s ASP 78 Cb 0.00 -1.51 -0.05 0.00 -0.30 0.00 0.00 42.92 41.07 1jhb s ASP 78 CO 0.00 0.00 1.87 0.00 -0.17 0.00 0.00 175.17 176.87 1jhb n ILE 80 N 6.60 0.28 0.00 0.00 -6.64 -0.14 -4.96 119.36 114.50 1jhb n ILE 80 Ca 0.22 -0.16 0.00 0.00 -1.77 0.00 0.00 62.75 61.05 1jhb n ILE 80 Cb 0.44 -0.32 0.00 0.00 -1.44 0.00 0.00 39.64 38.32 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 1.40 0.58 0.00 3.28 0.00 -1.23 -4.63 105.19 104.59 1jhb n GLY 81 Ca 0.05 -2.17 0.00 0.00 0.00 0.00 0.00 46.02 43.90 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 1.53 0.27 -0.02 0.00 -1.26 -1.33 105.19 104.39 1jhb n GLY 82 Ca 0.00 -1.94 -0.09 0.00 0.00 0.00 0.00 46.02 44.00 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 0.76 0.53 -0.30 0.00 0.87 -1.96 -0.02 113.55 113.43 1jhb h SER 84 Ca 0.11 -0.43 -0.04 0.00 -1.23 0.00 0.00 61.79 60.20 1jhb h SER 84 Cb 0.74 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 62.54 1jhb h SER 84 CO 0.06 0.85 0.05 0.44 -0.53 0.00 0.00 176.83 177.70 1jhb h ASP 85 N 0.22 0.48 -0.62 6.23 3.32 -1.85 -0.17 116.42 124.02 1jhb h ASP 85 Ca 0.05 -0.26 0.09 0.00 0.02 0.00 0.00 57.03 56.93 1jhb h ASP 85 Cb 0.67 -0.13 -0.07 0.00 0.22 0.00 0.00 39.33 40.02 1jhb h ASP 85 CO 0.04 0.62 0.25 0.25 -1.72 0.00 0.00 179.24 178.68 1jhb h LEU 86 N 0.33 0.26 -0.97 1.55 5.85 -0.90 0.25 115.31 121.68 1jhb h LEU 86 Ca 0.09 0.08 -0.02 0.00 0.84 0.00 0.00 57.88 58.86 1jhb h LEU 86 Cb 0.34 0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.38 1jhb h LEU 86 CO 0.01 0.15 0.42 0.58 -0.34 0.00 0.00 178.44 179.26 1jhb h VAL 87 N 0.44 1.25 0.32 1.05 2.07 -0.57 0.05 116.25 120.86 1jhb h VAL 87 Ca 0.31 -0.65 -0.02 0.00 0.82 0.00 0.00 66.70 67.17 1jhb h VAL 87 Cb 0.38 0.17 0.00 0.00 -1.52 0.00 0.00 31.29 30.32 1jhb h VAL 87 CO -0.30 0.29 -0.16 0.28 0.02 0.00 0.00 177.57 177.70 1jhb h SER 88 N 1.15 -0.37 -0.45 0.57 0.02 0.62 0.15 113.55 115.24 1jhb h SER 88 Ca 0.28 -0.15 0.04 0.00 -0.84 0.00 0.00 61.79 61.13 1jhb h SER 88 Cb 0.07 0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.68 1jhb h SER 88 CO -0.04 -0.03 0.30 -0.07 -1.14 0.00 0.00 176.83 175.85 1jhb h LEU 89 N -0.73 0.39 0.44 5.07 4.07 -0.96 0.21 115.31 123.80 1jhb h LEU 89 Ca -0.04 -0.00 -0.02 0.00 0.08 0.00 0.00 57.88 57.89 1jhb h LEU 89 Cb 0.50 -0.09 0.00 0.00 1.08 0.00 0.00 40.66 42.15 1jhb h LEU 89 CO 0.07 0.26 -0.21 -0.61 -1.08 0.00 0.00 178.44 176.87 1jhb h GLN 90 N 0.45 -0.57 -0.31 1.13 4.15 -0.56 0.17 115.11 119.56 1jhb h GLN 90 Ca 0.19 0.04 -0.13 0.00 0.77 0.00 0.00 58.65 59.51 1jhb h GLN 90 Cb 0.19 0.13 -0.01 0.00 0.21 0.00 0.00 27.48 28.00 1jhb h GLN 90 CO -0.05 -0.38 -0.35 0.37 -1.93 0.00 0.00 178.83 176.49 1jhb h GLN 91 N -0.79 0.71 -0.01 1.69 -0.00 -0.18 -1.26 115.11 115.26 1jhb h GLN 91 Ca -0.06 -0.34 0.00 0.00 -0.00 0.00 0.00 58.65 58.25 1jhb h GLN 91 Cb 0.46 -0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.93 1jhb h GLN 91 CO 0.10 0.95 -0.07 0.45 0.00 0.00 0.00 178.83 180.26 1jhb n SER 92 N -4.06 0.82 0.00 -0.69 2.88 0.70 -4.97 113.62 108.30 1jhb n SER 92 Ca -0.01 -1.02 0.00 0.00 -1.33 0.00 0.00 58.87 56.51 1jhb n SER 92 Cb 0.50 -0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.96 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 1.20 1.01 0.24 0.46 0.00 -0.48 -4.90 105.19 102.72 1jhb n GLY 93 Ca 0.18 0.00 0.04 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 3.18 0.18 -0.69 1.61 4.81 -1.03 -2.49 114.58 120.16 1jhb h GLU 94 Ca 0.00 -0.03 0.07 0.00 -0.13 0.00 0.00 59.36 59.27 1jhb h GLU 94 Cb 0.00 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 29.31 1jhb h GLU 94 CO 0.00 0.29 0.45 1.25 -0.73 0.00 0.00 179.01 180.28 1jhb h LEU 95 N 0.18 0.59 -0.29 1.64 5.85 -1.12 -0.69 115.31 121.47 1jhb h LEU 95 Ca 0.04 0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.69 1jhb h LEU 95 Cb 0.29 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.19 1jhb h LEU 95 CO 0.02 0.38 -0.13 0.25 -0.34 0.00 0.00 178.44 178.61 1jhb h LEU 96 N 0.67 0.61 0.40 2.25 6.46 -1.65 0.17 115.31 124.21 1jhb h LEU 96 Ca 0.30 -0.40 -0.02 0.00 -0.12 0.00 0.00 57.88 57.64 1jhb h LEU 96 Cb 0.32 -0.17 0.00 0.00 -0.73 0.00 0.00 40.66 40.09 1jhb h LEU 96 CO -0.10 0.88 -0.19 0.74 -0.62 0.00 0.00 178.44 179.15 1jhb h THR 97 N 0.35 0.62 -0.98 1.05 2.02 -1.57 -0.05 112.91 114.34 1jhb h THR 97 Ca 0.07 -0.11 0.15 0.00 0.77 0.00 0.00 66.41 67.29 1jhb h THR 97 Cb 0.64 0.67 -0.10 0.00 -1.74 0.00 0.00 68.15 67.63 1jhb h THR 97 CO 0.04 0.02 0.60 -0.09 0.37 0.00 0.00 175.52 176.46 1jhb h ARG 98 N -0.59 0.82 0.38 6.66 1.12 -0.87 -0.38 114.38 121.52 1jhb h ARG 98 Ca -0.05 -0.05 -0.02 0.00 -1.11 0.00 0.00 59.98 58.75 1jhb h ARG 98 Cb 0.44 -0.19 0.00 0.00 -0.01 0.00 0.00 29.97 30.22 1jhb h ARG 98 CO 0.09 0.54 -0.18 -0.07 -3.11 0.00 0.00 179.97 177.24 1jhb h LEU 99 N 0.85 -0.43 -1.64 3.80 3.38 -0.64 -3.36 115.31 117.27 1jhb h LEU 99 Ca 0.53 -0.11 -0.04 0.00 0.09 0.00 0.00 57.88 58.35 1jhb h LEU 99 Cb 0.69 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 1jhb h LEU 99 CO -0.33 0.00 -0.20 0.50 0.09 0.00 0.00 178.44 178.50 1jhb h LYS 100 N -1.02 0.00 -1.17 1.13 3.64 -0.17 0.11 116.57 119.09 1jhb h LYS 100 Ca -0.05 0.00 0.36 0.00 -1.27 0.00 0.00 60.65 59.69 1jhb h LYS 100 Cb 0.52 0.00 -0.12 0.00 -0.41 0.00 0.00 32.23 32.22 1jhb h LYS 100 CO 0.09 0.20 0.74 0.37 -2.27 0.00 0.00 179.45 178.58 1jhb h GLN 101 N 0.00 0.22 -0.59 1.90 4.15 -1.24 -0.63 115.11 118.92 1jhb h GLN 101 Ca -0.00 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.40 1jhb h GLN 101 Cb 0.45 -0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.09 1jhb h GLN 101 CO 0.03 0.15 0.00 0.44 -1.93 0.00 0.00 178.83 177.51 1jhb n ILE 102 N -4.72 1.72 -2.60 2.39 -5.35 0.37 -4.96 119.36 106.21 1jhb n ILE 102 Ca 0.32 -1.22 -0.03 0.00 -0.27 0.00 0.00 62.75 61.55 1jhb n ILE 102 Cb 1.17 0.17 0.01 0.00 -1.74 0.00 0.00 39.64 39.24 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 0.96 0.73 0.01 3.28 0.00 -0.24 -4.62 105.19 105.31 1jhb n GLY 103 Ca 0.24 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.69 0.13 -1.75 4.61 0.00 -1.20 -4.69 120.51 114.92 1jhb n ALA 104 Ca -0.00 -0.04 -0.41 0.00 0.00 0.00 0.00 53.44 52.98 1jhb n ALA 104 Cb 0.51 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.94 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 -3.31 4.34 0.00 0.00 2.01 -1.26 0.36 118.68 120.82 1jhb s LEU 105 Ca 0.00 2.97 0.10 0.00 0.01 0.00 0.00 54.13 57.21 1jhb s LEU 105 Cb 0.00 -3.63 0.60 0.00 0.01 0.00 0.00 46.19 43.16 1jhb s LEU 105 CO 0.00 -0.94 1.04 1.67 1.01 0.00 0.00 176.35 179.14