#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 3.57 0.18 0.00 10.64 -1.26 -3.76 117.38 126.76 1jhb n GLN 3 Ca 0.00 -2.50 0.00 0.00 -1.83 0.00 0.00 57.00 52.67 1jhb n GLN 3 Cb 0.00 -2.92 0.00 0.00 -0.86 0.00 0.00 30.24 26.46 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 4.06 0.00 0.38 2.61 2.13 -1.26 -4.69 120.64 123.86 1jhb n GLU 4 Ca 0.68 0.00 -0.18 0.00 0.66 0.00 0.00 57.16 58.32 1jhb n GLU 4 Cb 0.28 0.00 -0.09 0.00 0.27 0.00 0.00 31.44 31.90 1jhb n GLU 4 CO 0.00 0.00 0.00 0.35 -0.41 0.00 0.00 177.13 177.07 1jhb h PHE 5 N 0.00 -1.04 -0.08 4.31 3.04 -1.97 0.22 116.94 121.42 1jhb h PHE 5 Ca 0.00 -0.01 -0.01 0.00 3.98 0.00 0.00 57.97 61.93 1jhb h PHE 5 Cb 0.00 0.37 -0.00 0.00 2.56 0.00 0.00 35.95 38.87 1jhb h PHE 5 CO 0.00 -0.61 0.03 0.28 -2.02 0.00 0.00 178.31 175.99 1jhb h VAL 6 N -1.01 1.16 0.00 1.41 2.07 -1.94 -2.35 116.25 115.60 1jhb h VAL 6 Ca -0.09 -0.49 0.00 0.00 0.82 0.00 0.00 66.70 66.94 1jhb h VAL 6 Cb 0.80 1.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.92 1jhb h VAL 6 CO 0.10 0.14 0.00 -1.13 0.02 0.00 0.00 177.57 176.71 1jhb h ASN 7 N -0.05 0.00 0.00 0.57 -0.00 -1.70 -1.88 115.58 112.52 1jhb h ASN 7 Ca 0.03 0.00 -0.19 0.00 -0.00 0.00 0.00 56.30 56.14 1jhb h ASN 7 Cb 0.20 0.00 -0.04 0.00 -0.00 0.00 0.00 38.32 38.48 1jhb h ASN 7 CO -0.00 0.00 -2.01 0.00 -0.00 0.00 0.00 177.43 175.42 1jhb h LYS 9 N 0.00 0.73 -6.91 0.00 1.79 -0.77 -3.43 116.57 107.99 1jhb h LYS 9 Ca -0.28 -0.16 -0.52 0.00 -2.18 0.00 0.00 60.65 57.51 1jhb h LYS 9 Cb 1.56 -0.10 0.07 0.00 -1.58 0.00 0.00 32.23 32.18 1jhb h LYS 9 CO 0.02 0.69 0.64 0.42 -1.08 0.00 0.00 179.45 180.14 1jhb s ILE 10 N -5.40 2.65 0.21 1.86 1.01 -1.15 -4.98 121.20 115.39 1jhb s ILE 10 Ca -0.13 0.63 0.10 0.00 0.00 0.00 0.00 60.65 61.25 1jhb s ILE 10 Cb 0.11 -3.39 -0.05 0.00 0.01 0.00 0.00 42.46 39.14 1jhb s ILE 10 CO 0.78 0.13 -0.19 -1.10 0.00 0.00 0.00 174.94 174.56 1jhb s GLN 11 N -1.96 1.45 0.00 2.79 1.11 -1.26 -4.99 119.66 116.79 1jhb s GLN 11 Ca 0.52 -1.57 0.00 0.00 0.01 0.00 0.00 55.36 54.32 1jhb s GLN 11 Cb -0.40 -1.52 0.00 0.00 -1.01 0.00 0.00 33.01 30.08 1jhb s GLN 11 CO 0.52 0.30 0.48 -0.35 0.01 0.00 0.00 175.29 176.24 1jhb n PRO 12 N -0.09 0.72 -2.38 2.91 -0.04 -1.26 -3.01 135.00 131.85 1jhb n PRO 12 Ca -0.10 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.33 1jhb n PRO 12 Cb 0.58 -1.25 0.05 0.00 -0.04 0.00 0.00 33.50 32.84 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 0.17 0.23 3.16 0.55 0.00 -1.26 -4.64 105.19 103.40 1jhb n GLY 13 Ca 0.00 -0.07 -0.09 0.00 0.00 0.00 0.00 46.02 45.86 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 0.08 0.89 -0.52 1.61 1.02 -1.18 -4.95 119.74 116.69 1jhb s LYS 14 Ca 0.08 -1.34 -0.14 0.00 0.02 0.00 0.00 55.97 54.58 1jhb s LYS 14 Cb 0.20 0.26 0.12 0.00 -0.52 0.00 0.00 37.83 37.89 1jhb s LYS 14 CO -0.05 -0.25 0.45 0.08 -0.92 0.00 0.00 175.35 174.66 1jhb s VAL 15 N -4.01 4.98 -0.21 3.17 1.01 0.13 -0.89 120.40 124.59 1jhb s VAL 15 Ca 0.19 -1.52 -0.07 0.00 0.00 0.00 0.00 61.98 60.59 1jhb s VAL 15 Cb 0.07 -4.18 -0.03 0.00 0.00 0.00 0.00 36.38 32.23 1jhb s VAL 15 CO -0.01 -0.81 0.04 -0.69 0.00 0.00 0.00 175.10 173.63 1jhb s VAL 16 N 1.55 4.38 -0.24 2.92 1.01 -0.38 -0.81 120.40 128.83 1jhb s VAL 16 Ca 0.04 -0.17 0.01 0.00 0.00 0.00 0.00 61.98 61.86 1jhb s VAL 16 Cb -0.28 -3.00 0.06 0.00 0.00 0.00 0.00 36.38 33.16 1jhb s VAL 16 CO 0.03 0.41 -0.04 -0.69 0.00 0.00 0.00 175.10 174.81 1jhb s VAL 17 N 0.92 1.48 0.08 2.92 1.01 0.08 -0.41 120.40 126.48 1jhb s VAL 17 Ca 0.03 -1.25 -0.30 0.00 0.00 0.00 0.00 61.98 60.46 1jhb s VAL 17 Cb -0.14 -1.79 -0.06 0.00 0.00 0.00 0.00 36.38 34.39 1jhb s VAL 17 CO 0.02 -0.16 1.10 -0.36 0.00 0.00 0.00 175.10 175.71 1jhb s PHE 18 N 1.41 3.57 0.13 5.22 0.08 -0.77 -0.33 117.98 127.28 1jhb s PHE 18 Ca -0.04 1.53 -0.00 0.00 0.12 0.00 0.00 56.93 58.53 1jhb s PHE 18 Cb -0.19 -3.27 -0.04 0.00 -0.57 0.00 0.00 43.02 38.95 1jhb s PHE 18 CO -0.07 -0.65 0.03 0.96 -0.10 0.00 0.00 175.22 175.39 1jhb s ILE 19 N 0.58 0.27 0.04 0.64 -4.36 0.06 -1.45 121.20 116.99 1jhb s ILE 19 Ca 0.53 -1.91 0.05 0.00 -0.26 0.00 0.00 60.65 59.06 1jhb s ILE 19 Cb -0.27 -1.98 -0.03 0.00 1.25 0.00 0.00 42.46 41.42 1jhb s ILE 19 CO 0.31 -0.55 -0.11 -1.59 0.24 0.00 0.00 174.94 173.24 1jhb s LYS 20 N -3.99 2.30 0.00 0.37 -2.85 -1.26 -0.53 119.74 113.77 1jhb s LYS 20 Ca 0.21 -0.88 0.00 0.00 -1.00 0.00 0.00 55.97 54.31 1jhb s LYS 20 Cb 0.07 -2.35 0.00 0.00 -2.06 0.00 0.00 37.83 33.49 1jhb s LYS 20 CO 0.01 0.56 0.64 -0.35 0.10 0.00 0.00 175.35 176.31 1jhb n PRO 21 N 1.35 0.93 0.00 1.78 -0.04 -1.26 -3.58 135.00 134.18 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 0.52 -1.28 0.00 0.00 -0.04 0.00 0.00 33.50 32.70 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 -0.17 0.00 -3.62 0.52 -2.24 -1.26 -5.11 114.28 102.39 1jhb n THR 22 Ca 0.00 0.00 -0.32 0.00 -2.27 0.00 0.00 64.05 61.46 1jhb n THR 22 Cb 0.14 0.10 -0.05 0.00 -2.10 0.00 0.00 70.33 68.43 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 3.03 0.00 -0.09 0.00 0.13 -1.99 -2.11 132.00 130.98 1jhb h PRO 24 Ca -0.47 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.51 1jhb h PRO 24 Cb 1.17 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.31 1jhb h PRO 24 CO 0.71 0.19 -0.54 1.88 -0.23 0.00 0.00 178.00 180.00 1jhb h TYR 25 N 0.00 0.72 0.06 1.56 0.05 -1.94 -0.80 116.97 116.62 1jhb h TYR 25 Ca -0.00 -0.33 -0.00 0.00 0.05 0.00 0.00 58.73 58.45 1jhb h TYR 25 Cb 0.50 -0.11 0.00 0.00 1.01 0.00 0.00 36.73 38.14 1jhb h TYR 25 CO 0.00 1.11 -0.03 0.00 -1.05 0.00 0.00 178.16 178.19 1jhb h ARG 27 N -0.34 0.27 0.52 0.00 3.08 -1.35 -0.05 114.38 116.51 1jhb h ARG 27 Ca -0.01 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 60.01 1jhb h ARG 27 Cb 0.30 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.27 1jhb h ARG 27 CO 0.01 0.18 -0.50 -0.09 -1.07 0.00 0.00 179.97 178.51 1jhb h ARG 28 N 0.28 -0.98 -0.84 0.04 9.65 -1.08 -1.67 114.38 119.78 1jhb h ARG 28 Ca 0.24 0.07 0.13 0.00 -1.10 0.00 0.00 59.98 59.32 1jhb h ARG 28 Cb 0.30 0.22 -0.06 0.00 -1.39 0.00 0.00 29.97 29.04 1jhb h ARG 28 CO -0.29 -0.65 0.55 0.00 2.80 0.00 0.00 179.97 182.38 1jhb h ALA 29 N -0.86 1.83 0.34 2.80 0.00 -0.92 -0.27 119.26 122.18 1jhb h ALA 29 Ca -0.06 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1jhb h ALA 29 Cb 0.87 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 1jhb h ALA 29 CO -0.05 -0.04 -0.42 0.37 0.00 0.00 0.00 179.25 179.12 1jhb h GLN 30 N 0.68 -0.77 -0.19 0.00 4.15 -0.62 0.87 115.11 119.23 1jhb h GLN 30 Ca 0.41 0.05 -0.15 0.00 0.77 0.00 0.00 58.65 59.73 1jhb h GLN 30 Cb 0.63 0.18 -0.01 0.00 0.21 0.00 0.00 27.48 28.49 1jhb h GLN 30 CO -0.17 -0.51 -0.51 1.05 -1.93 0.00 0.00 178.83 176.76 1jhb h GLU 31 N -0.80 0.52 -0.08 1.69 4.11 -0.34 0.21 114.58 119.88 1jhb h GLU 31 Ca -0.02 -0.30 0.01 0.00 0.07 0.00 0.00 59.36 59.12 1jhb h GLU 31 Cb 0.74 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.00 1jhb h GLU 31 CO -0.11 0.90 -0.01 0.82 0.07 0.00 0.00 179.01 180.69 1jhb h ILE 32 N 0.41 0.94 0.01 -1.06 2.04 -1.09 -3.20 117.51 115.55 1jhb h ILE 32 Ca 0.02 -0.01 -0.02 0.00 1.00 0.00 0.00 64.86 65.85 1jhb h ILE 32 Cb 1.03 0.91 0.00 0.00 -0.74 0.00 0.00 36.82 38.02 1jhb h ILE 32 CO 0.09 0.00 -0.10 -0.07 0.00 0.00 0.00 178.15 178.08 1jhb h LEU 33 N 0.02 0.07 -1.50 1.44 3.38 -0.53 -3.38 115.31 114.82 1jhb h LEU 33 Ca 0.04 -0.86 -0.05 0.00 0.09 0.00 0.00 57.88 57.10 1jhb h LEU 33 Cb 0.05 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 1jhb h LEU 33 CO -0.07 0.93 -0.22 0.77 0.09 0.00 0.00 178.44 179.93 1jhb h SER 34 N -0.77 0.00 0.88 -0.43 4.64 -0.65 -1.60 113.55 115.62 1jhb h SER 34 Ca -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 1jhb h SER 34 Cb 0.95 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.04 1jhb h SER 34 CO 0.02 0.22 -0.04 0.00 -0.87 0.00 0.00 176.83 176.17 1jhb n GLN 35 N -3.69 0.09 -2.44 4.77 1.13 -1.21 -4.70 117.38 111.33 1jhb n GLN 35 Ca -0.01 -0.01 -0.41 0.00 -1.94 0.00 0.00 57.00 54.63 1jhb n GLN 35 Cb 0.34 -1.50 -0.04 0.00 0.11 0.00 0.00 30.24 29.16 1jhb n GLN 35 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1jhb s LEU 36 N -2.91 4.46 -0.56 1.08 1.43 -0.60 -4.97 118.68 116.60 1jhb s LEU 36 Ca 0.17 2.15 -0.28 0.00 -1.03 0.00 0.00 54.13 55.14 1jhb s LEU 36 Cb 0.19 -3.60 0.00 0.00 0.03 0.00 0.00 46.19 42.81 1jhb s LEU 36 CO 0.53 -0.32 1.55 -2.16 0.23 0.00 0.00 176.35 176.18 1jhb s PRO 37 N -0.16 3.15 0.14 1.29 0.04 -1.26 -4.97 135.00 133.22 1jhb s PRO 37 Ca 0.52 0.56 0.10 0.00 0.04 0.00 0.00 61.00 62.22 1jhb s PRO 37 Cb -0.31 -4.20 -0.04 0.00 0.04 0.00 0.00 34.50 30.00 1jhb s PRO 37 CO 0.35 -2.12 -0.23 0.42 0.04 0.00 0.00 177.00 175.46 1jhb s ILE 38 N 6.82 2.00 0.07 0.56 1.01 -1.26 -4.00 121.20 126.40 1jhb s ILE 38 Ca 0.58 -1.76 -0.32 0.00 0.00 0.00 0.00 60.65 59.14 1jhb s ILE 38 Cb -0.12 -1.84 -0.11 0.00 0.01 0.00 0.00 42.46 40.40 1jhb s ILE 38 CO 0.24 -0.07 1.82 0.29 0.00 0.00 0.00 174.94 177.22 1jhb n LYS 39 N 0.74 2.55 -2.04 2.79 5.02 0.13 -4.84 118.16 122.52 1jhb n LYS 39 Ca -0.17 0.93 -0.41 0.00 -2.02 0.00 0.00 58.31 56.64 1jhb n LYS 39 Cb 0.54 -2.80 -0.02 0.00 -0.02 0.00 0.00 35.03 32.74 1jhb n LYS 39 CO 0.00 0.00 0.00 -1.14 -0.52 0.00 0.00 177.40 175.74 1jhb s GLN 40 N 2.93 4.29 0.00 1.97 0.74 -1.26 -1.46 119.66 126.87 1jhb s GLN 40 Ca 0.85 2.28 0.00 0.00 0.05 0.00 0.00 55.36 58.54 1jhb s GLN 40 Cb -0.56 -3.10 0.00 0.00 1.10 0.00 0.00 33.01 30.45 1jhb s GLN 40 CO 0.41 -0.36 0.00 0.41 -0.55 0.00 0.00 175.29 175.20 1jhb n GLY 41 N 1.76 0.80 0.15 2.59 0.00 -1.26 -4.92 105.19 104.31 1jhb n GLY 41 Ca 0.05 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.83 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 0.83 -8.01 0.99 3.38 -1.61 -3.46 115.31 107.44 1jhb h LEU 42 Ca 0.00 -0.86 -0.72 0.00 0.09 0.00 0.00 57.88 56.39 1jhb h LEU 42 Cb 0.00 -0.27 -0.20 0.00 0.09 0.00 0.00 40.66 40.28 1jhb h LEU 42 CO 0.00 1.67 0.42 -0.22 0.09 0.00 0.00 178.44 180.40 1jhb s LEU 43 N -7.62 5.56 -0.27 1.67 1.98 -1.25 -0.69 118.68 118.06 1jhb s LEU 43 Ca -0.09 -1.98 -0.05 0.00 -2.89 0.00 0.00 54.13 49.12 1jhb s LEU 43 Cb 0.05 -2.32 0.01 0.00 0.66 0.00 0.00 46.19 44.58 1jhb s LEU 43 CO 0.94 -0.97 0.02 -0.70 -1.89 0.00 0.00 176.35 173.75 1jhb s GLU 44 N 2.10 3.10 -0.26 1.98 2.12 0.01 -5.01 118.70 122.74 1jhb s GLU 44 Ca 0.22 -0.83 -0.25 0.00 0.36 0.00 0.00 54.97 54.47 1jhb s GLU 44 Cb -0.12 -3.21 -0.00 0.00 0.26 0.00 0.00 34.13 31.06 1jhb s GLU 44 CO -0.04 -0.38 0.85 -0.06 -0.54 0.00 0.00 175.26 175.09 1jhb s PHE 45 N 1.46 3.28 -0.12 5.30 0.40 -1.26 -0.74 117.98 126.29 1jhb s PHE 45 Ca 0.03 1.09 0.00 0.00 -0.60 0.00 0.00 56.93 57.45 1jhb s PHE 45 Cb -0.16 -3.14 -0.02 0.00 0.51 0.00 0.00 43.02 40.21 1jhb s PHE 45 CO -0.00 -0.46 -0.12 0.08 0.70 0.00 0.00 175.22 175.41 1jhb s VAL 46 N 2.94 3.13 0.14 -0.44 1.01 0.55 -4.95 120.40 122.78 1jhb s VAL 46 Ca 0.35 -0.64 -0.27 0.00 0.00 0.00 0.00 61.98 61.42 1jhb s VAL 46 Cb -0.15 -2.31 -0.07 0.00 0.00 0.00 0.00 36.38 33.85 1jhb s VAL 46 CO 0.09 0.53 0.84 -0.62 0.00 0.00 0.00 175.10 175.94 1jhb s ASP 47 N 0.19 7.42 0.00 3.32 -1.08 -1.26 -0.76 116.67 124.51 1jhb s ASP 47 Ca -0.07 1.69 0.23 0.00 -0.52 0.00 0.00 52.55 53.88 1jhb s ASP 47 Cb -0.15 -2.53 0.45 0.00 -1.46 0.00 0.00 42.92 39.22 1jhb s ASP 47 CO 0.05 0.11 1.41 2.30 0.52 0.00 0.00 175.17 179.56 1jhb n ILE 48 N 2.06 0.50 -0.01 4.11 -5.35 0.31 -4.51 119.36 116.46 1jhb n ILE 48 Ca -0.03 -0.73 -0.00 0.00 -0.27 0.00 0.00 62.75 61.71 1jhb n ILE 48 Cb 0.49 0.95 -0.02 0.00 -1.74 0.00 0.00 39.64 39.32 1jhb n ILE 48 CO 0.00 0.00 0.00 0.35 -1.76 0.00 0.00 176.55 175.14 1jhb n THR 49 N 1.46 0.12 0.17 7.28 -2.24 -1.26 0.07 114.28 119.88 1jhb n THR 49 Ca 0.19 -0.09 -0.14 0.00 -2.27 0.00 0.00 64.05 61.74 1jhb n THR 49 Cb 0.60 -0.51 -0.07 0.00 -2.10 0.00 0.00 70.33 68.25 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jhb h ALA 50 N 0.16 -0.60 0.00 6.98 0.00 -1.96 -3.40 119.26 120.43 1jhb h ALA 50 Ca -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1jhb h ALA 50 Cb 0.84 0.45 0.00 0.00 0.00 0.00 0.00 17.79 19.08 1jhb h ALA 50 CO 0.00 -0.88 0.00 0.25 0.00 0.00 0.00 179.25 178.62 1jhb n THR 51 N -5.42 0.00 -1.28 0.00 -2.24 -1.26 -4.98 114.28 99.10 1jhb n THR 51 Ca -0.08 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.70 1jhb n THR 51 Cb 0.32 0.96 0.00 0.00 -2.10 0.00 0.00 70.33 69.51 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 0.00 0.00 -2.12 3.42 0.23 -1.26 -5.12 115.26 110.40 1jhb n ASN 52 Ca 0.00 -0.95 -0.00 0.00 -0.53 0.00 0.00 54.58 53.10 1jhb n ASN 52 Cb 0.38 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.08 1jhb n ASN 52 CO 0.00 0.00 0.00 1.57 -0.93 0.00 0.00 177.26 177.90 1jhb n HIS 53 N 0.00 -2.01 -0.18 -2.53 -0.00 -1.26 -4.66 115.22 104.58 1jhb n HIS 53 Ca 0.00 0.88 -0.05 0.00 0.46 0.00 0.00 57.72 59.01 1jhb n HIS 53 Cb 0.24 -2.79 -0.04 0.00 -0.12 0.00 0.00 29.99 27.28 1jhb n HIS 53 CO 0.00 0.00 0.00 -2.37 0.46 0.00 0.00 176.34 174.43 1jhb n THR 54 N 0.27 -0.29 -0.24 3.57 5.66 0.11 -1.09 114.28 122.27 1jhb n THR 54 Ca 0.01 1.44 0.04 0.00 -3.05 0.00 0.00 64.05 62.49 1jhb n THR 54 Cb 0.03 -1.82 0.16 0.00 -1.55 0.00 0.00 70.33 67.15 1jhb n THR 54 CO 0.00 0.00 0.00 0.78 -3.05 0.00 0.00 175.07 172.80 1jhb h ASN 55 N 0.00 -0.06 -0.00 1.09 2.35 -1.93 0.33 115.58 117.36 1jhb h ASN 55 Ca 0.07 0.15 -0.00 0.00 -0.55 0.00 0.00 56.30 55.97 1jhb h ASN 55 Cb 0.18 0.21 -0.00 0.00 0.05 0.00 0.00 38.32 38.76 1jhb h ASN 55 CO -0.40 -0.06 -0.00 -0.08 -1.65 0.00 0.00 177.43 175.24 1jhb h GLU 56 N 0.23 0.00 -0.76 0.81 4.22 -1.64 -2.47 114.58 114.98 1jhb h GLU 56 Ca 0.39 -0.00 0.10 0.00 0.08 0.00 0.00 59.36 59.92 1jhb h GLU 56 Cb 0.65 -0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.83 1jhb h GLU 56 CO -0.51 0.39 0.40 0.82 -2.18 0.00 0.00 179.01 177.93 1jhb h ILE 57 N -0.38 0.86 -0.10 2.32 2.04 0.00 -1.16 117.51 121.08 1jhb h ILE 57 Ca 0.00 -0.23 -0.08 0.00 1.00 0.00 0.00 64.86 65.55 1jhb h ILE 57 Cb 0.39 0.14 0.00 0.00 -0.74 0.00 0.00 36.82 36.61 1jhb h ILE 57 CO 0.00 0.12 -0.26 1.56 0.00 0.00 0.00 178.15 179.57 1jhb h GLN 58 N 0.66 0.36 -0.30 2.37 1.08 -0.38 0.21 115.11 119.12 1jhb h GLN 58 Ca 0.37 -0.25 0.04 0.00 -1.45 0.00 0.00 58.65 57.37 1jhb h GLN 58 Cb 0.39 0.04 -0.04 0.00 -0.05 0.00 0.00 27.48 27.82 1jhb h GLN 58 CO -0.27 0.86 0.06 -0.44 -0.95 0.00 0.00 178.83 178.08 1jhb h ASP 59 N -0.08 0.01 -0.34 1.46 3.32 -1.20 -1.39 116.42 118.20 1jhb h ASP 59 Ca -0.00 0.05 -0.04 0.00 0.02 0.00 0.00 57.03 57.05 1jhb h ASP 59 Cb 0.87 0.07 -0.01 0.00 0.22 0.00 0.00 39.33 40.47 1jhb h ASP 59 CO 0.06 0.04 0.05 0.22 -1.72 0.00 0.00 179.24 177.88 1jhb h TYR 60 N 0.16 0.60 -0.80 4.55 3.20 -1.07 -2.91 116.97 120.71 1jhb h TYR 60 Ca 0.14 -0.09 0.08 0.00 3.14 0.00 0.00 58.73 62.00 1jhb h TYR 60 Cb 0.15 -0.16 -0.07 0.00 1.54 0.00 0.00 36.73 38.19 1jhb h TYR 60 CO -0.17 0.64 0.46 -0.07 -1.64 0.00 0.00 178.16 177.38 1jhb h LEU 61 N 0.39 0.69 0.32 2.82 3.38 -0.22 0.78 115.31 123.47 1jhb h LEU 61 Ca 0.10 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1jhb h LEU 61 Cb 0.37 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.99 1jhb h LEU 61 CO 0.01 0.41 -0.34 -0.61 0.09 0.00 0.00 178.44 178.00 1jhb h GLN 62 N 0.81 -0.68 -0.10 1.13 -0.00 -1.21 -1.55 115.11 113.51 1jhb h GLN 62 Ca 0.37 0.05 0.03 0.00 -0.00 0.00 0.00 58.65 59.10 1jhb h GLN 62 Cb 0.28 0.15 -0.03 0.00 0.00 0.00 0.00 27.48 27.87 1jhb h GLN 62 CO -0.21 -0.45 -0.11 0.37 0.00 0.00 0.00 178.83 178.43 1jhb h GLN 63 N -0.70 -0.13 -0.45 1.69 5.75 -1.05 0.12 115.11 120.33 1jhb h GLN 63 Ca -0.02 0.01 -0.00 0.00 -0.15 0.00 0.00 58.65 58.49 1jhb h GLN 63 Cb 0.64 0.03 -0.02 0.00 1.07 0.00 0.00 27.48 29.20 1jhb h GLN 63 CO -0.07 -0.09 0.27 1.25 -2.65 0.00 0.00 178.83 177.54 1jhb h LEU 64 N -0.14 0.54 0.00 -2.39 5.85 -0.82 -3.38 115.31 114.97 1jhb h LEU 64 Ca 0.07 -0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.74 1jhb h LEU 64 Cb 0.24 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.13 1jhb h LEU 64 CO -0.18 0.44 -0.45 0.35 -0.34 0.00 0.00 178.44 178.26 1jhb n THR 65 N -4.73 0.72 0.00 1.05 -2.24 -0.59 -5.05 114.28 103.44 1jhb n THR 65 Ca 0.01 0.32 0.00 0.00 -2.27 0.00 0.00 64.05 62.11 1jhb n THR 65 Cb 0.05 -1.87 0.00 0.00 -2.10 0.00 0.00 70.33 66.41 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 1.59 -0.32 3.17 3.38 0.00 0.39 -5.07 105.19 108.34 1jhb n GLY 66 Ca -0.06 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.87 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 0.00 -0.16 -0.01 4.61 0.00 -1.25 -4.99 121.76 119.95 1jhb s ALA 67 Ca 0.00 -0.58 0.01 0.00 0.00 0.00 0.00 51.96 51.39 1jhb s ALA 67 Cb 0.00 0.38 -0.02 0.00 0.00 0.00 0.00 23.12 23.48 1jhb s ALA 67 CO 0.00 -0.43 0.01 2.89 0.00 0.00 0.00 175.76 178.23 1jhb n ARG 68 N 0.27 3.47 -1.82 0.00 1.85 -1.26 -3.51 116.66 115.65 1jhb n ARG 68 Ca -0.16 -0.00 -0.42 0.00 -1.00 0.00 0.00 57.85 56.27 1jhb n ARG 68 Cb 0.61 -1.03 -0.02 0.00 -1.05 0.00 0.00 32.46 30.96 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 -2.04 2.21 0.54 8.89 -4.23 -1.26 -4.87 115.64 114.89 1jhb s THR 69 Ca -0.01 0.17 -0.08 0.00 -1.18 0.00 0.00 61.69 60.59 1jhb s THR 69 Cb 0.00 -3.11 -0.04 0.00 1.34 0.00 0.00 72.50 70.70 1jhb s THR 69 CO 0.05 0.02 0.89 0.68 -0.54 0.00 0.00 174.62 175.73 1jhb s VAL 70 N 0.43 4.80 1.09 2.29 -7.23 -1.26 -4.46 120.40 116.07 1jhb s VAL 70 Ca 0.66 0.49 -0.13 0.00 -1.81 0.00 0.00 61.98 61.19 1jhb s VAL 70 Cb -0.47 -3.86 0.24 0.00 0.56 0.00 0.00 36.38 32.85 1jhb s VAL 70 CO 0.41 -0.97 1.06 -2.16 -0.31 0.00 0.00 175.10 173.13 1jhb s PRO 71 N -4.93 -0.33 -0.31 4.82 0.04 -1.26 -4.58 135.00 128.45 1jhb s PRO 71 Ca 0.51 0.56 -0.00 0.00 0.04 0.00 0.00 61.00 62.11 1jhb s PRO 71 Cb -0.11 -1.64 0.10 0.00 0.04 0.00 0.00 34.50 32.89 1jhb s PRO 71 CO 0.49 -3.26 0.09 1.03 0.04 0.00 0.00 177.00 175.39 1jhb s ARG 72 N -4.80 0.84 0.00 4.56 1.81 -0.53 -4.02 118.95 116.82 1jhb s ARG 72 Ca 0.67 -1.18 -0.30 0.00 -1.72 0.00 0.00 55.73 53.20 1jhb s ARG 72 Cb -0.21 -2.18 -0.04 0.00 -0.45 0.00 0.00 34.95 32.08 1jhb s ARG 72 CO 0.60 -0.97 1.05 0.08 -0.68 0.00 0.00 175.30 175.39 1jhb s VAL 73 N 1.51 4.60 -0.35 3.52 1.01 -0.93 -1.85 120.40 127.90 1jhb s VAL 73 Ca 0.10 1.87 -0.02 0.00 0.00 0.00 0.00 61.98 63.92 1jhb s VAL 73 Cb -0.17 -4.20 0.08 0.00 0.00 0.00 0.00 36.38 32.09 1jhb s VAL 73 CO -0.22 0.12 0.10 -0.36 0.00 0.00 0.00 175.10 174.74 1jhb s PHE 74 N 1.19 3.44 -0.63 5.22 0.40 0.45 -1.55 117.98 126.51 1jhb s PHE 74 Ca 0.54 -2.17 -0.25 0.00 -0.60 0.00 0.00 56.93 54.44 1jhb s PHE 74 Cb -0.23 -2.67 0.04 0.00 0.51 0.00 0.00 43.02 40.67 1jhb s PHE 74 CO 0.27 -0.88 1.08 0.42 0.70 0.00 0.00 175.22 176.81 1jhb s ILE 75 N 1.19 4.13 -0.97 0.64 1.09 -0.12 -1.24 121.20 125.92 1jhb s ILE 75 Ca 0.02 0.29 -0.11 0.00 -1.10 0.00 0.00 60.65 59.75 1jhb s ILE 75 Cb -0.21 -4.71 -0.01 0.00 -1.06 0.00 0.00 42.46 36.48 1jhb s ILE 75 CO -0.03 -1.43 0.73 0.61 -0.10 0.00 0.00 174.94 174.72 1jhb n GLY 76 N 5.22 -1.13 2.09 6.18 0.00 -0.06 -0.84 105.19 116.64 1jhb n GLY 76 Ca 0.02 0.50 -0.02 0.00 0.00 0.00 0.00 46.02 46.52 1jhb n GLY 76 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1jhb n LYS 77 N -3.24 -1.74 -3.39 1.61 4.81 -1.16 -4.58 118.16 110.47 1jhb n LYS 77 Ca -0.13 0.24 -0.44 0.00 -0.87 0.00 0.00 58.31 57.11 1jhb n LYS 77 Cb 0.59 -3.71 -0.07 0.00 0.02 0.00 0.00 35.03 31.86 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 -0.96 6.11 -0.15 3.14 -1.08 -0.02 -5.04 116.67 118.67 1jhb s ASP 78 Ca 0.00 -1.49 -0.29 0.00 -0.52 0.00 0.00 52.55 50.25 1jhb s ASP 78 Cb 0.00 -2.17 -0.04 0.00 -1.46 0.00 0.00 42.92 39.25 1jhb s ASP 78 CO 0.00 -0.70 1.61 0.00 0.52 0.00 0.00 175.17 176.60 1jhb h ILE 80 N 5.89 0.82 0.00 0.00 -0.00 -1.65 -3.49 117.51 119.08 1jhb h ILE 80 Ca -0.35 -2.26 0.00 0.00 -0.00 0.00 0.00 64.86 62.25 1jhb h ILE 80 Cb 1.16 2.33 0.00 0.00 -0.00 0.00 0.00 36.82 40.31 1jhb h ILE 80 CO 0.98 0.47 0.00 0.61 -0.00 0.00 0.00 178.15 180.20 1jhb n GLY 81 N 1.30 0.98 0.00 0.16 0.00 -1.25 -4.80 105.19 101.57 1jhb n GLY 81 Ca -0.02 -1.93 0.00 0.00 0.00 0.00 0.00 46.02 44.07 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 -0.25 0.66 0.32 -0.02 0.00 -1.26 -2.19 105.19 102.45 1jhb n GLY 82 Ca 0.00 -1.93 -0.04 0.00 0.00 0.00 0.00 46.02 44.05 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 0.93 0.15 -0.00 0.00 0.02 -1.95 -1.44 113.55 111.27 1jhb h SER 84 Ca 0.21 -0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 61.08 1jhb h SER 84 Cb 0.25 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 62.75 1jhb h SER 84 CO -0.01 0.61 -0.04 0.44 -1.14 0.00 0.00 176.83 176.68 1jhb h ASP 85 N 0.12 0.05 -0.86 3.07 3.32 -1.83 -3.33 116.42 116.96 1jhb h ASP 85 Ca 0.01 -0.73 0.19 0.00 0.02 0.00 0.00 57.03 56.51 1jhb h ASP 85 Cb 0.88 -0.01 -0.06 0.00 0.22 0.00 0.00 39.33 40.36 1jhb h ASP 85 CO 0.07 0.77 0.57 0.25 -1.72 0.00 0.00 179.24 179.18 1jhb h LEU 86 N -0.67 0.40 -0.15 1.55 5.85 -0.75 0.57 115.31 122.11 1jhb h LEU 86 Ca -0.00 0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.79 1jhb h LEU 86 Cb 0.77 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.72 1jhb h LEU 86 CO 0.01 0.17 -0.09 0.58 -0.34 0.00 0.00 178.44 178.77 1jhb h VAL 87 N 0.41 0.72 -0.40 1.05 2.07 -1.37 -0.58 116.25 118.15 1jhb h VAL 87 Ca 0.44 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.93 1jhb h VAL 87 Cb 1.08 0.72 -0.02 0.00 -1.52 0.00 0.00 31.29 31.55 1jhb h VAL 87 CO -0.16 0.00 0.15 0.28 0.02 0.00 0.00 177.57 177.86 1jhb h SER 88 N -0.09 0.55 -0.13 0.57 0.02 -1.04 0.57 113.55 114.01 1jhb h SER 88 Ca 0.09 -0.18 -0.01 0.00 -0.84 0.00 0.00 61.79 60.85 1jhb h SER 88 Cb 0.22 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.61 1jhb h SER 88 CO -0.21 0.58 0.06 -0.07 -1.14 0.00 0.00 176.83 176.06 1jhb h LEU 89 N 0.49 0.19 0.48 5.07 4.07 -1.10 0.30 115.31 124.82 1jhb h LEU 89 Ca 0.13 -0.01 -0.02 0.00 0.08 0.00 0.00 57.88 58.06 1jhb h LEU 89 Cb 0.21 -0.05 0.00 0.00 1.08 0.00 0.00 40.66 41.90 1jhb h LEU 89 CO -0.01 0.18 -0.23 -0.61 -1.08 0.00 0.00 178.44 176.69 1jhb h GLN 90 N 0.22 -0.62 0.06 1.13 4.15 -0.41 0.16 115.11 119.79 1jhb h GLN 90 Ca 0.06 0.04 -0.00 0.00 0.77 0.00 0.00 58.65 59.52 1jhb h GLN 90 Cb 0.05 0.14 0.00 0.00 0.21 0.00 0.00 27.48 27.88 1jhb h GLN 90 CO -0.01 -0.41 -0.03 0.37 -1.93 0.00 0.00 178.83 176.82 1jhb h GLN 91 N -1.04 -0.07 0.00 1.69 -0.00 -0.31 -1.05 115.11 114.32 1jhb h GLN 91 Ca -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.59 1jhb h GLN 91 Cb 0.49 0.02 0.00 0.00 0.00 0.00 0.00 27.48 27.99 1jhb h GLN 91 CO 0.11 0.16 0.00 0.43 0.00 0.00 0.00 178.83 179.53 1jhb n SER 92 N -5.02 0.00 0.00 -0.69 7.64 0.10 -4.93 113.62 110.72 1jhb n SER 92 Ca -0.08 -0.28 0.00 0.00 1.01 0.00 0.00 58.87 59.52 1jhb n SER 92 Cb 0.15 -0.19 0.00 0.00 -1.01 0.00 0.00 64.21 63.17 1jhb n SER 92 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1jhb n GLY 93 N 0.55 1.14 0.30 0.23 0.00 -0.40 -4.90 105.19 102.12 1jhb n GLY 93 Ca 0.13 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.19 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 2.92 0.51 -0.32 1.61 4.57 -1.28 -1.99 114.58 120.61 1jhb h GLU 94 Ca 0.00 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.14 1jhb h GLU 94 Cb 0.00 -0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 28.46 1jhb h GLU 94 CO 0.00 0.35 0.19 1.25 -1.18 0.00 0.00 179.01 179.63 1jhb h LEU 95 N 0.52 0.37 -0.52 1.64 5.85 -1.10 -1.62 115.31 120.46 1jhb h LEU 95 Ca 0.14 -0.01 -0.12 0.00 0.84 0.00 0.00 57.88 58.72 1jhb h LEU 95 Cb -0.04 -0.09 -0.02 0.00 0.37 0.00 0.00 40.66 40.88 1jhb h LEU 95 CO -0.03 0.28 -0.15 -0.07 -0.34 0.00 0.00 178.44 178.13 1jhb h LEU 96 N 0.43 1.04 -0.04 2.25 -0.00 -1.56 0.23 115.31 117.67 1jhb h LEU 96 Ca 0.12 -0.37 -0.04 0.00 -0.00 0.00 0.00 57.88 57.59 1jhb h LEU 96 Cb -0.02 -0.29 0.00 0.00 -0.00 0.00 0.00 40.66 40.35 1jhb h LEU 96 CO -0.02 1.17 -0.13 0.74 -0.00 0.00 0.00 178.44 180.20 1jhb h THR 97 N 0.90 1.45 -0.99 0.22 2.02 -1.60 -2.23 112.91 112.68 1jhb h THR 97 Ca 0.13 -1.54 0.19 0.00 0.77 0.00 0.00 66.41 65.95 1jhb h THR 97 Cb 0.73 2.36 -0.11 0.00 -1.74 0.00 0.00 68.15 69.40 1jhb h THR 97 CO 0.06 0.42 0.60 0.03 0.37 0.00 0.00 175.52 177.00 1jhb h ARG 98 N -0.38 0.73 0.44 6.66 2.47 -1.04 0.14 114.38 123.40 1jhb h ARG 98 Ca -0.00 -0.04 -0.02 0.00 -1.26 0.00 0.00 59.98 58.65 1jhb h ARG 98 Cb 0.76 -0.17 0.00 0.00 -1.65 0.00 0.00 29.97 28.92 1jhb h ARG 98 CO 0.03 0.49 -0.21 -0.07 0.56 0.00 0.00 179.97 180.76 1jhb h LEU 99 N 0.76 -0.51 -2.52 3.04 3.38 -0.57 -3.19 115.31 115.70 1jhb h LEU 99 Ca 0.57 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 58.45 1jhb h LEU 99 Cb 0.87 0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.75 1jhb h LEU 99 CO -0.38 -0.14 0.04 0.11 0.09 0.00 0.00 178.44 178.16 1jhb h LYS 100 N -0.94 0.00 -0.93 1.13 1.57 -0.63 0.18 116.57 116.96 1jhb h LYS 100 Ca -0.06 0.00 0.22 0.00 -1.87 0.00 0.00 60.65 58.94 1jhb h LYS 100 Cb 0.57 0.00 -0.12 0.00 0.08 0.00 0.00 32.23 32.76 1jhb h LYS 100 CO 0.10 0.00 0.47 0.37 -0.57 0.00 0.00 179.45 179.82 1jhb h GLN 101 N 0.00 0.48 -0.02 3.15 5.75 -0.74 -2.11 115.11 121.61 1jhb h GLN 101 Ca 0.01 -0.03 0.00 0.00 -0.15 0.00 0.00 58.65 58.48 1jhb h GLN 101 Cb 0.09 -0.11 0.00 0.00 1.07 0.00 0.00 27.48 28.53 1jhb h GLN 101 CO -0.00 0.32 -0.13 0.44 -2.65 0.00 0.00 178.83 176.81 1jhb n ILE 102 N -4.97 0.00 -1.03 2.39 -5.35 0.05 -4.97 119.36 105.48 1jhb n ILE 102 Ca 0.23 -0.33 0.00 0.00 -0.27 0.00 0.00 62.75 62.38 1jhb n ILE 102 Cb 0.66 1.03 0.00 0.00 -1.74 0.00 0.00 39.64 39.59 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 1.32 0.92 0.57 3.28 0.00 -0.79 -4.85 105.19 105.62 1jhb n GLY 103 Ca 0.14 -0.45 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 -1.03 2.19 -1.81 4.61 0.00 -1.20 -4.67 120.51 118.61 1jhb n ALA 104 Ca 0.00 -0.03 -0.41 0.00 0.00 0.00 0.00 53.44 52.99 1jhb n ALA 104 Cb 0.34 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.78 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 -4.15 4.36 0.00 0.00 1.43 -1.26 0.23 118.68 119.30 1jhb s LEU 105 Ca 0.00 2.84 0.29 0.00 -1.03 0.00 0.00 54.13 56.23 1jhb s LEU 105 Cb 0.00 -3.63 1.31 0.00 0.03 0.00 0.00 46.19 43.89 1jhb s LEU 105 CO 0.00 -0.82 1.89 1.67 0.23 0.00 0.00 176.35 179.32