#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jhb s GLN 3 N 0.00 3.11 0.39 0.00 1.11 -1.26 -4.56 119.66 118.46 1jhb s GLN 3 Ca 0.00 -3.20 0.00 0.00 0.01 0.00 0.00 55.36 52.17 1jhb s GLN 3 Cb 0.00 -3.88 0.00 0.00 -1.01 0.00 0.00 33.01 28.12 1jhb s GLN 3 CO 0.00 -1.26 0.00 -1.91 0.01 0.00 0.00 175.29 172.13 1jhb n GLU 4 N 2.44 0.00 -0.17 2.91 2.13 -1.26 -4.91 120.64 121.78 1jhb n GLU 4 Ca 0.20 0.00 -0.02 0.00 0.66 0.00 0.00 57.16 57.99 1jhb n GLU 4 Cb 0.37 0.00 0.05 0.00 0.27 0.00 0.00 31.44 32.13 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 -0.19 -0.04 4.31 3.57 -1.94 0.17 116.94 122.81 1jhb h PHE 5 Ca 0.00 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.54 1jhb h PHE 5 Cb 0.00 0.16 -0.00 0.00 2.79 0.00 0.00 35.95 38.90 1jhb h PHE 5 CO 0.00 -0.19 0.01 0.28 -2.23 0.00 0.00 178.31 176.18 1jhb h VAL 6 N 0.04 1.16 -0.23 1.41 2.07 -1.94 -2.19 116.25 116.56 1jhb h VAL 6 Ca 0.25 -0.48 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 1jhb h VAL 6 Cb 0.39 1.41 -0.01 0.00 -1.52 0.00 0.00 31.29 31.57 1jhb h VAL 6 CO -0.50 0.13 0.06 -1.13 0.02 0.00 0.00 177.57 176.16 1jhb h ASN 7 N -0.12 0.34 0.00 0.57 -0.73 -1.38 -1.58 115.58 112.67 1jhb h ASN 7 Ca 0.01 -0.22 0.00 0.00 1.87 0.00 0.00 56.30 57.97 1jhb h ASN 7 Cb 0.20 -0.09 0.00 0.00 0.27 0.00 0.00 38.32 38.70 1jhb h ASN 7 CO -0.00 0.47 0.00 0.00 -0.37 0.00 0.00 177.43 177.53 1jhb n LYS 9 N -0.49 1.15 -1.96 0.00 4.76 -0.68 -5.00 118.16 115.96 1jhb n LYS 9 Ca 0.00 0.04 -0.37 0.00 -2.87 0.00 0.00 58.31 55.11 1jhb n LYS 9 Cb 0.01 -1.35 0.03 0.00 -1.84 0.00 0.00 35.03 31.88 1jhb n LYS 9 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1jhb s ILE 10 N -2.34 2.47 -0.01 -0.18 1.01 -0.72 -4.98 121.20 116.46 1jhb s ILE 10 Ca -0.15 0.33 0.02 0.00 0.00 0.00 0.00 60.65 60.85 1jhb s ILE 10 Cb 0.05 -3.15 -0.00 0.00 0.01 0.00 0.00 42.46 39.37 1jhb s ILE 10 CO 0.49 -0.04 -0.05 -1.58 0.00 0.00 0.00 174.94 173.76 1jhb s GLN 11 N -3.09 0.46 0.83 2.79 0.74 -1.26 -4.99 119.66 115.14 1jhb s GLN 11 Ca 0.74 -0.18 -0.11 0.00 0.05 0.00 0.00 55.36 55.85 1jhb s GLN 11 Cb -0.34 -0.45 0.10 0.00 1.10 0.00 0.00 33.01 33.42 1jhb s GLN 11 CO 0.39 0.10 1.15 -1.25 -0.55 0.00 0.00 175.29 175.12 1jhb s PRO 12 N -0.04 1.59 -1.62 1.67 0.04 -1.26 -2.79 135.00 132.59 1jhb s PRO 12 Ca 0.01 1.52 0.00 0.00 0.04 0.00 0.00 61.00 62.57 1jhb s PRO 12 Cb -0.03 -1.79 0.00 0.00 0.04 0.00 0.00 34.50 32.71 1jhb s PRO 12 CO -0.00 -2.20 0.00 0.41 0.04 0.00 0.00 177.00 175.25 1jhb n GLY 13 N -0.06 1.45 3.19 0.56 0.00 -1.26 -4.88 105.19 104.19 1jhb n GLY 13 Ca 0.12 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.00 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 -3.29 0.89 -0.41 1.61 2.20 -1.12 -4.91 119.74 114.70 1jhb s LYS 14 Ca 0.00 -1.23 -0.08 0.00 -0.36 0.00 0.00 55.97 54.30 1jhb s LYS 14 Cb 0.00 -0.51 0.08 0.00 -1.51 0.00 0.00 37.83 35.89 1jhb s LYS 14 CO 0.00 0.07 0.24 0.08 -0.36 0.00 0.00 175.35 175.38 1jhb s VAL 15 N -2.74 4.05 -0.18 4.02 1.01 0.67 -0.70 120.40 126.52 1jhb s VAL 15 Ca 0.08 -1.48 -0.04 0.00 0.00 0.00 0.00 61.98 60.55 1jhb s VAL 15 Cb -0.01 -3.51 -0.02 0.00 0.00 0.00 0.00 36.38 32.84 1jhb s VAL 15 CO -0.00 -0.51 -0.03 -0.69 0.00 0.00 0.00 175.10 173.86 1jhb s VAL 16 N 1.38 3.73 -0.20 2.92 1.01 0.13 -0.39 120.40 128.98 1jhb s VAL 16 Ca 0.03 -0.40 -0.00 0.00 0.00 0.00 0.00 61.98 61.61 1jhb s VAL 16 Cb -0.23 -2.66 0.05 0.00 0.00 0.00 0.00 36.38 33.54 1jhb s VAL 16 CO 0.01 0.45 -0.05 -0.69 0.00 0.00 0.00 175.10 174.83 1jhb s VAL 17 N 0.86 1.26 -0.12 2.92 1.01 -0.12 -0.94 120.40 125.27 1jhb s VAL 17 Ca -0.00 -0.90 -0.24 0.00 0.00 0.00 0.00 61.98 60.83 1jhb s VAL 17 Cb -0.14 -1.50 -0.03 0.00 0.00 0.00 0.00 36.38 34.70 1jhb s VAL 17 CO 0.02 -0.00 0.76 -0.36 0.00 0.00 0.00 175.10 175.52 1jhb s PHE 18 N 1.54 3.50 0.31 5.22 0.40 -0.81 -0.56 117.98 127.58 1jhb s PHE 18 Ca -0.02 1.24 0.03 0.00 -0.60 0.00 0.00 56.93 57.58 1jhb s PHE 18 Cb -0.17 -2.91 -0.01 0.00 0.51 0.00 0.00 43.02 40.44 1jhb s PHE 18 CO -0.07 -0.07 0.34 0.44 0.70 0.00 0.00 175.22 176.56 1jhb n ILE 19 N 4.26 0.00 -4.11 0.64 -5.35 -0.31 -1.40 119.36 113.09 1jhb n ILE 19 Ca 0.01 -1.97 -0.08 0.00 -0.27 0.00 0.00 62.75 60.45 1jhb n ILE 19 Cb 0.50 1.07 -0.10 0.00 -1.74 0.00 0.00 39.64 39.37 1jhb n ILE 19 CO 0.00 0.00 0.00 -1.59 -1.76 0.00 0.00 176.55 173.20 1jhb s LYS 20 N -3.02 0.68 0.30 6.28 -2.85 -1.26 -1.08 119.74 118.80 1jhb s LYS 20 Ca 0.32 -1.26 0.25 0.00 -1.00 0.00 0.00 55.97 54.27 1jhb s LYS 20 Cb 0.01 0.13 0.56 0.00 -2.06 0.00 0.00 37.83 36.48 1jhb s LYS 20 CO 0.23 -0.11 1.66 -1.00 0.10 0.00 0.00 175.35 176.23 1jhb h PRO 21 N 3.09 0.00 0.00 1.78 0.13 -1.99 -3.34 132.00 131.67 1jhb h PRO 21 Ca -0.34 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.75 1jhb h PRO 21 Cb 1.15 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 32.20 1jhb h PRO 21 CO 0.65 0.00 -0.47 0.25 -0.23 0.00 0.00 178.00 178.21 1jhb n THR 22 N -2.63 1.10 -3.73 1.56 -2.24 -1.26 -4.98 114.28 102.11 1jhb n THR 22 Ca 0.05 -1.68 -0.38 0.00 -2.27 0.00 0.00 64.05 59.77 1jhb n THR 22 Cb 0.48 0.20 -0.12 0.00 -2.10 0.00 0.00 70.33 68.79 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 8.27 0.00 -0.09 0.00 0.13 -1.93 -1.23 132.00 137.14 1jhb h PRO 24 Ca -0.32 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.59 1jhb h PRO 24 Cb 1.13 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.27 1jhb h PRO 24 CO 0.61 0.00 -0.83 1.88 -0.23 0.00 0.00 178.00 179.43 1jhb h TYR 25 N 0.00 0.84 0.03 1.56 0.05 -1.93 -0.21 116.97 117.31 1jhb h TYR 25 Ca 0.00 -0.40 -0.00 0.00 0.05 0.00 0.00 58.73 58.38 1jhb h TYR 25 Cb 0.28 -0.12 0.00 0.00 1.01 0.00 0.00 36.73 37.90 1jhb h TYR 25 CO 0.00 1.21 -0.01 0.00 -1.05 0.00 0.00 178.16 178.31 1jhb h ARG 27 N -0.32 0.16 0.13 0.00 2.43 -1.21 0.12 114.38 115.70 1jhb h ARG 27 Ca -0.00 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.16 1jhb h ARG 27 Cb 0.30 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 29.78 1jhb h ARG 27 CO 0.01 0.11 -0.35 -0.09 -1.51 0.00 0.00 179.97 178.13 1jhb h ARG 28 N 0.16 -0.52 -0.92 0.20 9.65 -0.85 -1.46 114.38 120.64 1jhb h ARG 28 Ca 0.36 0.04 0.17 0.00 -1.10 0.00 0.00 59.98 59.45 1jhb h ARG 28 Cb 0.60 0.12 -0.08 0.00 -1.39 0.00 0.00 29.97 29.23 1jhb h ARG 28 CO -0.54 -0.35 0.59 0.00 2.80 0.00 0.00 179.97 182.48 1jhb h ALA 29 N -0.94 1.93 -0.31 2.80 0.00 -0.10 0.55 119.26 123.20 1jhb h ALA 29 Ca -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 1jhb h ALA 29 Cb 0.53 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1jhb h ALA 29 CO -0.16 -0.21 0.08 1.96 0.00 0.00 0.00 179.25 180.91 1jhb h GLN 30 N 0.61 0.49 0.01 0.00 4.20 -0.47 0.16 115.11 120.11 1jhb h GLN 30 Ca 0.48 -0.12 -0.19 0.00 0.06 0.00 0.00 58.65 58.89 1jhb h GLN 30 Cb 0.91 -0.07 -0.02 0.00 0.30 0.00 0.00 27.48 28.61 1jhb h GLN 30 CO -0.23 0.55 -0.88 1.05 -0.67 0.00 0.00 178.83 178.65 1jhb h GLU 31 N 0.33 0.06 0.31 1.46 4.11 -0.23 0.40 114.58 121.03 1jhb h GLU 31 Ca 0.10 -0.08 -0.00 0.00 0.07 0.00 0.00 59.36 59.45 1jhb h GLU 31 Cb 0.28 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.54 1jhb h GLU 31 CO 0.00 0.90 -0.27 0.82 0.07 0.00 0.00 179.01 180.53 1jhb h ILE 32 N 0.03 0.43 0.07 -1.06 2.04 -0.92 -3.28 117.51 114.81 1jhb h ILE 32 Ca -0.02 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.83 1jhb h ILE 32 Cb 1.54 0.43 0.00 0.00 -0.74 0.00 0.00 36.82 38.05 1jhb h ILE 32 CO 0.12 0.00 -0.03 -0.07 0.00 0.00 0.00 178.15 178.17 1jhb h LEU 33 N -0.59 -0.07 -2.17 1.44 3.38 -0.55 -3.38 115.31 113.36 1jhb h LEU 33 Ca -0.02 -0.34 -0.00 0.00 0.09 0.00 0.00 57.88 57.60 1jhb h LEU 33 Cb 0.53 0.02 -0.00 0.00 0.09 0.00 0.00 40.66 41.30 1jhb h LEU 33 CO -0.03 0.57 -0.02 -1.28 0.09 0.00 0.00 178.44 177.76 1jhb h SER 34 N -0.98 0.00 1.27 -0.43 0.87 -0.32 -2.10 113.55 111.86 1jhb h SER 34 Ca -0.01 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.53 1jhb h SER 34 Cb 0.41 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.37 1jhb h SER 34 CO 0.01 0.02 -0.09 1.56 -0.53 0.00 0.00 176.83 177.81 1jhb h GLN 35 N 0.00 0.00 -7.07 2.24 1.08 -1.74 -3.45 115.11 106.17 1jhb h GLN 35 Ca -0.00 0.00 -0.48 0.00 -1.45 0.00 0.00 58.65 56.72 1jhb h GLN 35 Cb 0.27 0.00 0.04 0.00 -0.05 0.00 0.00 27.48 27.74 1jhb h GLN 35 CO 0.00 0.09 0.41 -0.51 -0.95 0.00 0.00 178.83 177.87 1jhb s LEU 36 N -6.36 3.84 -0.40 1.46 1.43 -0.79 -4.96 118.68 112.91 1jhb s LEU 36 Ca 0.03 2.04 -0.28 0.00 -1.03 0.00 0.00 54.13 54.88 1jhb s LEU 36 Cb 0.08 -4.52 -0.00 0.00 0.03 0.00 0.00 46.19 41.77 1jhb s LEU 36 CO 0.61 -0.92 1.59 -2.16 0.23 0.00 0.00 176.35 175.71 1jhb s PRO 37 N -3.17 3.42 0.05 1.29 0.04 -1.26 -4.98 135.00 130.39 1jhb s PRO 37 Ca 0.68 1.10 0.05 0.00 0.04 0.00 0.00 61.00 62.87 1jhb s PRO 37 Cb -0.20 -4.12 -0.02 0.00 0.04 0.00 0.00 34.50 30.20 1jhb s PRO 37 CO 0.24 -1.76 -0.14 0.42 0.04 0.00 0.00 177.00 175.80 1jhb s ILE 38 N 6.23 1.07 0.78 0.56 1.01 -1.26 -3.86 121.20 125.73 1jhb s ILE 38 Ca 0.69 -1.11 -0.15 0.00 0.00 0.00 0.00 60.65 60.08 1jhb s ILE 38 Cb -0.17 -1.00 0.02 0.00 0.01 0.00 0.00 42.46 41.32 1jhb s ILE 38 CO 0.32 -0.10 0.83 0.29 0.00 0.00 0.00 174.94 176.28 1jhb n LYS 39 N 1.65 0.22 -1.48 2.79 4.76 0.15 -4.61 118.16 121.64 1jhb n LYS 39 Ca -0.19 0.13 -0.42 0.00 -2.87 0.00 0.00 58.31 54.96 1jhb n LYS 39 Cb 0.55 -2.12 -0.15 0.00 -1.84 0.00 0.00 35.03 31.47 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 -1.95 0.00 -1.29 1.97 0.00 -1.26 -1.16 117.38 113.69 1jhb n GLN 40 Ca 0.11 0.00 -0.10 0.00 -0.00 0.00 0.00 57.00 57.02 1jhb n GLN 40 Cb 0.50 -1.50 -0.04 0.00 0.00 0.00 0.00 30.24 29.21 1jhb n GLN 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1jhb n GLY 41 N 6.55 1.13 0.18 1.69 0.00 -1.26 -4.89 105.19 108.59 1jhb n GLY 41 Ca 0.65 -0.53 0.05 0.00 0.00 0.00 0.00 46.02 46.19 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 0.00 -8.44 0.99 3.38 -1.45 -3.40 115.31 106.40 1jhb h LEU 42 Ca -0.20 0.00 -0.59 0.00 0.09 0.00 0.00 57.88 57.18 1jhb h LEU 42 Cb 0.66 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.31 1jhb h LEU 42 CO 0.30 0.40 0.74 -0.22 0.09 0.00 0.00 178.44 179.75 1jhb s LEU 43 N -6.95 3.84 -0.37 1.67 1.98 -1.26 -0.24 118.68 117.35 1jhb s LEU 43 Ca 0.01 -0.39 -0.01 0.00 -2.89 0.00 0.00 54.13 50.84 1jhb s LEU 43 Cb 0.10 -2.77 0.09 0.00 0.66 0.00 0.00 46.19 44.28 1jhb s LEU 43 CO 0.69 -1.44 0.12 -0.70 -1.89 0.00 0.00 176.35 173.13 1jhb s GLU 44 N 4.53 1.98 -0.02 1.98 2.12 0.48 -5.01 118.70 124.76 1jhb s GLU 44 Ca 0.32 -1.71 -0.26 0.00 0.36 0.00 0.00 54.97 53.69 1jhb s GLU 44 Cb -0.11 -3.40 -0.04 0.00 0.26 0.00 0.00 34.13 30.84 1jhb s GLU 44 CO 0.18 -0.94 0.80 -0.06 -0.54 0.00 0.00 175.26 174.70 1jhb s PHE 45 N 1.11 3.64 -0.31 5.30 0.08 -1.26 -0.94 117.98 125.60 1jhb s PHE 45 Ca 0.06 1.44 0.01 0.00 0.12 0.00 0.00 56.93 58.55 1jhb s PHE 45 Cb -0.21 -2.90 0.10 0.00 -0.57 0.00 0.00 43.02 39.43 1jhb s PHE 45 CO -0.04 0.10 0.07 0.08 -0.10 0.00 0.00 175.22 175.33 1jhb s VAL 46 N 0.66 1.32 -0.22 -0.44 1.01 0.27 -4.93 120.40 118.07 1jhb s VAL 46 Ca 0.42 -1.65 -0.29 0.00 0.00 0.00 0.00 61.98 60.46 1jhb s VAL 46 Cb -0.19 -1.96 0.00 0.00 0.00 0.00 0.00 36.38 34.23 1jhb s VAL 46 CO 0.22 -0.61 1.11 -0.62 0.00 0.00 0.00 175.10 175.20 1jhb s ASP 47 N 1.40 7.03 0.00 3.32 -1.08 -1.26 -1.16 116.67 124.92 1jhb s ASP 47 Ca 0.09 1.44 0.27 0.00 -0.52 0.00 0.00 52.55 53.82 1jhb s ASP 47 Cb -0.18 -2.54 0.85 0.00 -1.46 0.00 0.00 42.92 39.60 1jhb s ASP 47 CO -0.19 -0.72 1.65 2.30 0.52 0.00 0.00 175.17 178.73 1jhb n ILE 48 N 5.40 0.00 -0.42 4.11 -5.35 -0.24 -3.70 119.36 119.16 1jhb n ILE 48 Ca 0.13 -0.01 0.04 0.00 -0.27 0.00 0.00 62.75 62.64 1jhb n ILE 48 Cb 0.46 -0.04 0.09 0.00 -1.74 0.00 0.00 39.64 38.40 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 -1.40 1.37 -1.01 7.28 5.66 -1.26 -2.33 114.28 122.58 1jhb n THR 49 Ca 0.07 -1.43 -0.38 0.00 -3.05 0.00 0.00 64.05 59.26 1jhb n THR 49 Cb 0.33 0.22 -0.05 0.00 -1.55 0.00 0.00 70.33 69.29 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 -0.59 3.50 0.00 1.79 0.00 -1.24 -4.52 120.51 119.45 1jhb n ALA 50 Ca 0.08 -2.93 0.00 0.00 0.00 0.00 0.00 53.44 50.59 1jhb n ALA 50 Cb 0.45 -3.48 0.00 0.00 0.00 0.00 0.00 19.45 16.42 1jhb n ALA 50 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1jhb n THR 51 N 5.61 0.00 -1.21 0.00 5.66 -1.26 -4.96 114.28 118.13 1jhb n THR 51 Ca 0.47 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 61.18 1jhb n THR 51 Cb 0.34 0.00 0.16 0.00 -1.55 0.00 0.00 70.33 69.28 1jhb n THR 51 CO 0.00 0.00 0.00 0.21 -3.05 0.00 0.00 175.07 172.23 1jhb s ASN 52 N -1.72 2.94 -1.22 1.09 3.84 -1.26 -4.93 114.94 113.68 1jhb s ASN 52 Ca 0.00 1.26 -0.09 0.00 0.21 0.00 0.00 52.86 54.24 1jhb s ASN 52 Cb 0.00 -1.93 0.20 0.00 -0.55 0.00 0.00 41.25 38.98 1jhb s ASN 52 CO 0.00 -2.94 1.66 1.57 -2.79 0.00 0.00 177.10 174.60 1jhb n HIS 53 N -4.06 3.39 -0.19 0.43 -0.00 -1.26 -4.52 115.22 109.01 1jhb n HIS 53 Ca 0.06 -2.94 -0.05 0.00 -0.00 0.00 0.00 57.72 54.78 1jhb n HIS 53 Cb 0.57 -1.85 -0.05 0.00 -0.00 0.00 0.00 29.99 28.67 1jhb n HIS 53 CO 0.00 0.00 0.00 -2.37 -0.00 0.00 0.00 176.34 173.97 1jhb n THR 54 N 3.15 -0.31 -0.18 3.57 5.66 -0.99 -1.33 114.28 123.85 1jhb n THR 54 Ca 0.35 1.53 0.22 0.00 -3.05 0.00 0.00 64.05 63.10 1jhb n THR 54 Cb 0.37 -1.93 0.60 0.00 -1.55 0.00 0.00 70.33 67.82 1jhb n THR 54 CO 0.00 0.00 0.00 -1.13 -3.05 0.00 0.00 175.07 170.89 1jhb h ASN 55 N 0.00 0.23 0.07 1.09 -1.24 -1.88 0.43 115.58 114.28 1jhb h ASN 55 Ca 0.07 0.02 -0.15 0.00 0.71 0.00 0.00 56.30 56.96 1jhb h ASN 55 Cb 0.19 -0.02 0.02 0.00 0.73 0.00 0.00 38.32 39.23 1jhb h ASN 55 CO -0.43 0.10 -0.62 -0.33 -1.29 0.00 0.00 177.43 174.86 1jhb h GLU 56 N 0.23 0.29 -0.86 6.67 4.39 -1.62 -3.16 114.58 120.52 1jhb h GLU 56 Ca 0.42 -0.41 0.07 0.00 0.34 0.00 0.00 59.36 59.77 1jhb h GLU 56 Cb 1.28 0.14 -0.06 0.00 -0.10 0.00 0.00 28.75 30.01 1jhb h GLU 56 CO -0.10 1.14 0.56 0.82 -1.16 0.00 0.00 179.01 180.28 1jhb h ILE 57 N -0.35 1.05 -0.22 3.13 2.04 0.06 -2.05 117.51 121.16 1jhb h ILE 57 Ca -0.10 -0.33 -0.01 0.00 1.00 0.00 0.00 64.86 65.42 1jhb h ILE 57 Cb 1.42 0.01 -0.01 0.00 -0.74 0.00 0.00 36.82 37.49 1jhb h ILE 57 CO 0.12 0.17 0.09 1.56 0.00 0.00 0.00 178.15 180.09 1jhb h GLN 58 N 0.96 0.34 -0.45 2.37 1.08 -0.30 0.93 115.11 120.03 1jhb h GLN 58 Ca 0.37 -0.06 0.02 0.00 -1.45 0.00 0.00 58.65 57.53 1jhb h GLN 58 Cb 0.23 -0.05 -0.03 0.00 -0.05 0.00 0.00 27.48 27.57 1jhb h GLN 58 CO -0.14 0.39 0.26 0.22 -0.95 0.00 0.00 178.83 178.62 1jhb h ASP 59 N 0.21 0.41 -0.66 1.46 3.58 -1.44 -1.86 116.42 118.12 1jhb h ASP 59 Ca 0.07 0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.52 1jhb h ASP 59 Cb 0.18 -0.08 -0.03 0.00 1.72 0.00 0.00 39.33 41.12 1jhb h ASP 59 CO -0.01 0.29 0.38 0.22 -2.88 0.00 0.00 179.24 177.25 1jhb h TYR 60 N 0.52 0.90 -0.41 0.28 3.20 -0.82 -1.45 116.97 119.19 1jhb h TYR 60 Ca 0.18 -0.01 0.06 0.00 3.14 0.00 0.00 58.73 62.10 1jhb h TYR 60 Cb 0.03 -0.29 -0.05 0.00 1.54 0.00 0.00 36.73 37.95 1jhb h TYR 60 CO -0.07 0.62 0.12 -0.07 -1.64 0.00 0.00 178.16 177.12 1jhb h LEU 61 N 0.94 0.10 -0.47 2.82 3.38 -0.06 0.11 115.31 122.12 1jhb h LEU 61 Ca 0.24 0.06 0.08 0.00 0.09 0.00 0.00 57.88 58.34 1jhb h LEU 61 Cb 0.00 0.06 -0.06 0.00 0.09 0.00 0.00 40.66 40.74 1jhb h LEU 61 CO -0.04 0.09 0.10 -0.61 0.09 0.00 0.00 178.44 178.07 1jhb h GLN 62 N 0.27 0.23 -0.36 1.13 4.15 -0.61 -1.65 115.11 118.28 1jhb h GLN 62 Ca 0.19 -0.01 -0.12 0.00 0.77 0.00 0.00 58.65 59.48 1jhb h GLN 62 Cb 0.20 -0.05 -0.01 0.00 0.21 0.00 0.00 27.48 27.83 1jhb h GLN 62 CO -0.22 0.15 -0.24 1.96 -1.93 0.00 0.00 178.83 178.56 1jhb h GLN 63 N 0.24 0.79 0.00 1.69 7.50 -0.82 -0.49 115.11 124.02 1jhb h GLN 63 Ca 0.23 -0.38 -0.07 0.00 0.50 0.00 0.00 58.65 58.93 1jhb h GLN 63 Cb 0.30 -0.01 -0.01 0.00 0.05 0.00 0.00 27.48 27.81 1jhb h GLN 63 CO -0.30 1.00 -0.35 1.25 -1.50 0.00 0.00 178.83 178.93 1jhb h LEU 64 N 0.58 0.00 0.00 1.46 5.85 -0.31 -3.40 115.31 119.49 1jhb h LEU 64 Ca 0.07 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.79 1jhb h LEU 64 Cb 0.80 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.83 1jhb h LEU 64 CO 0.07 0.35 0.00 0.35 -0.34 0.00 0.00 178.44 178.87 1jhb n THR 65 N -3.33 0.47 0.00 1.05 -2.24 -0.67 -5.07 114.28 104.50 1jhb n THR 65 Ca 0.01 0.16 0.00 0.00 -2.27 0.00 0.00 64.05 61.95 1jhb n THR 65 Cb 0.58 -1.17 0.00 0.00 -2.10 0.00 0.00 70.33 67.64 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 3.37 -0.15 2.98 3.38 0.00 -0.19 -5.06 105.19 109.52 1jhb n GLY 66 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.18 -0.51 4.61 0.00 -1.24 -4.92 121.76 119.52 1jhb s ALA 67 Ca 0.00 0.08 0.22 0.00 0.00 0.00 0.00 51.96 52.26 1jhb s ALA 67 Cb 0.00 -0.07 -0.07 0.00 0.00 0.00 0.00 23.12 22.99 1jhb s ALA 67 CO 0.00 -0.08 0.90 2.89 0.00 0.00 0.00 175.76 179.48 1jhb n ARG 68 N 2.65 0.35 -1.79 0.00 1.85 -1.26 -3.27 116.66 115.19 1jhb n ARG 68 Ca -0.15 -0.03 -0.40 0.00 -1.00 0.00 0.00 57.85 56.26 1jhb n ARG 68 Cb 0.58 -1.59 0.01 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 -3.25 2.05 0.22 8.89 -4.23 -1.26 -4.81 115.64 113.25 1jhb s THR 69 Ca 0.02 0.05 0.07 0.00 -1.18 0.00 0.00 61.69 60.64 1jhb s THR 69 Cb 0.14 -3.03 -0.04 0.00 1.34 0.00 0.00 72.50 70.92 1jhb s THR 69 CO 0.83 0.01 0.15 0.68 -0.54 0.00 0.00 174.62 175.75 1jhb s VAL 70 N -1.17 4.34 0.37 2.29 -7.23 -1.26 -4.14 120.40 113.60 1jhb s VAL 70 Ca 0.58 -1.35 -0.27 0.00 -1.81 0.00 0.00 61.98 59.13 1jhb s VAL 70 Cb -0.45 -3.30 -0.10 0.00 0.56 0.00 0.00 36.38 33.10 1jhb s VAL 70 CO 0.59 -0.27 1.32 -2.16 -0.31 0.00 0.00 175.10 174.27 1jhb s PRO 71 N -3.56 4.17 -0.53 4.82 0.04 -1.26 -4.79 135.00 133.89 1jhb s PRO 71 Ca 0.32 2.21 -0.06 0.00 0.04 0.00 0.00 61.00 63.51 1jhb s PRO 71 Cb -0.08 -2.93 0.14 0.00 0.04 0.00 0.00 34.50 31.67 1jhb s PRO 71 CO 0.24 -0.34 0.37 0.50 0.04 0.00 0.00 177.00 177.81 1jhb s ARG 72 N -2.01 2.46 0.00 4.56 3.52 -0.49 -3.66 118.95 123.33 1jhb s ARG 72 Ca 0.53 -2.05 -0.30 0.00 -0.13 0.00 0.00 55.73 53.77 1jhb s ARG 72 Cb -0.39 -3.82 -0.05 0.00 -1.56 0.00 0.00 34.95 29.13 1jhb s ARG 72 CO 0.52 -1.16 1.27 0.08 -0.81 0.00 0.00 175.30 175.19 1jhb s VAL 73 N 0.81 3.98 -0.43 7.11 1.01 -1.25 -1.92 120.40 129.72 1jhb s VAL 73 Ca 0.10 1.37 0.03 0.00 0.00 0.00 0.00 61.98 63.49 1jhb s VAL 73 Cb -0.22 -3.88 0.12 0.00 0.00 0.00 0.00 36.38 32.40 1jhb s VAL 73 CO -0.03 0.03 0.18 0.12 0.00 0.00 0.00 175.10 175.40 1jhb s PHE 74 N 1.90 3.01 -0.31 5.22 5.36 -0.12 -2.18 117.98 130.86 1jhb s PHE 74 Ca 0.59 -2.86 -0.26 0.00 -0.96 0.00 0.00 56.93 53.44 1jhb s PHE 74 Cb -0.29 -2.59 0.01 0.00 -0.34 0.00 0.00 43.02 39.81 1jhb s PHE 74 CO 0.26 -0.83 0.92 0.42 -1.46 0.00 0.00 175.22 174.53 1jhb s ILE 75 N 0.37 4.67 -0.91 3.12 1.09 0.43 -0.70 121.20 129.27 1jhb s ILE 75 Ca 0.15 1.47 -0.07 0.00 -1.10 0.00 0.00 60.65 61.09 1jhb s ILE 75 Cb -0.23 -4.27 -0.01 0.00 -1.06 0.00 0.00 42.46 36.90 1jhb s ILE 75 CO -0.05 -0.33 0.71 0.61 -0.10 0.00 0.00 174.94 175.78 1jhb n GLY 76 N 4.00 -1.18 2.82 6.18 0.00 0.12 -1.29 105.19 115.84 1jhb n GLY 76 Ca 0.08 0.51 -0.12 0.00 0.00 0.00 0.00 46.02 46.48 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 -2.87 -2.66 -3.88 1.61 4.81 -1.25 -4.64 118.16 109.27 1jhb n LYS 77 Ca -0.13 0.32 -0.11 0.00 -0.87 0.00 0.00 58.31 57.52 1jhb n LYS 77 Cb 0.59 -4.90 -0.10 0.00 0.02 0.00 0.00 35.03 30.63 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 -2.26 0.03 0.06 3.14 2.15 -0.41 -5.03 116.67 114.35 1jhb s ASP 78 Ca 0.15 -0.18 -0.19 0.00 0.43 0.00 0.00 52.55 52.76 1jhb s ASP 78 Cb -0.08 0.20 -0.06 0.00 -0.30 0.00 0.00 42.92 42.67 1jhb s ASP 78 CO 0.18 -0.31 0.57 0.00 -0.17 0.00 0.00 175.17 175.44 1jhb n ILE 80 N 1.85 0.00 0.00 0.00 -6.64 -0.93 -4.92 119.36 108.73 1jhb n ILE 80 Ca -0.10 -0.02 0.00 0.00 -1.77 0.00 0.00 62.75 60.86 1jhb n ILE 80 Cb 0.51 -0.16 0.00 0.00 -1.44 0.00 0.00 39.64 38.55 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 1.41 1.40 0.00 3.28 0.00 -1.26 -4.77 105.19 105.24 1jhb n GLY 81 Ca 0.10 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.19 0.00 -0.02 0.00 -1.26 -4.79 105.19 96.92 1jhb n GLY 82 Ca 0.00 0.70 0.00 0.00 0.00 0.00 0.00 46.02 46.72 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 0.00 0.00 -0.36 0.00 0.87 -1.96 -0.67 113.55 111.42 1jhb h SER 84 Ca 0.00 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.49 1jhb h SER 84 Cb 0.66 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.61 1jhb h SER 84 CO 0.00 0.49 -0.04 0.44 -0.53 0.00 0.00 176.83 177.20 1jhb h ASP 85 N 0.00 0.66 -0.69 6.23 5.19 -1.86 -2.96 116.42 122.99 1jhb h ASP 85 Ca -0.00 -0.33 0.02 0.00 -0.62 0.00 0.00 57.03 56.09 1jhb h ASP 85 Cb 1.23 -0.18 -0.04 0.00 0.18 0.00 0.00 39.33 40.52 1jhb h ASP 85 CO 0.06 0.84 0.46 0.25 -3.12 0.00 0.00 179.24 177.73 1jhb h LEU 86 N 0.47 0.75 -0.37 1.55 5.85 -1.54 0.40 115.31 122.41 1jhb h LEU 86 Ca 0.10 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.81 1jhb h LEU 86 Cb 0.52 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 1jhb h LEU 86 CO 0.03 0.53 0.24 0.58 -0.34 0.00 0.00 178.44 179.47 1jhb h VAL 87 N 0.88 1.11 -0.13 1.05 2.07 -1.12 0.02 116.25 120.12 1jhb h VAL 87 Ca 0.27 -0.23 -0.00 0.00 0.82 0.00 0.00 66.70 67.56 1jhb h VAL 87 Cb -0.01 0.59 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 1jhb h VAL 87 CO -0.07 0.11 0.06 0.28 0.02 0.00 0.00 177.57 177.97 1jhb h SER 88 N 0.50 0.18 -0.99 0.57 0.02 -0.91 0.07 113.55 112.98 1jhb h SER 88 Ca 0.14 -0.12 0.09 0.00 -0.84 0.00 0.00 61.79 61.05 1jhb h SER 88 Cb -0.03 -0.05 -0.07 0.00 0.14 0.00 0.00 62.40 62.39 1jhb h SER 88 CO -0.03 0.25 0.63 -0.07 -1.14 0.00 0.00 176.83 176.47 1jhb h LEU 89 N 0.09 0.97 0.71 5.07 3.38 -0.84 0.16 115.31 124.85 1jhb h LEU 89 Ca 0.05 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.01 1jhb h LEU 89 Cb 0.12 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 40.70 1jhb h LEU 89 CO -0.01 0.58 -0.34 -0.61 0.09 0.00 0.00 178.44 178.15 1jhb h GLN 90 N 1.08 -0.91 0.04 1.13 4.15 -0.41 0.19 115.11 120.37 1jhb h GLN 90 Ca 0.45 0.06 -0.00 0.00 0.77 0.00 0.00 58.65 59.93 1jhb h GLN 90 Cb 0.31 0.21 0.00 0.00 0.21 0.00 0.00 27.48 28.21 1jhb h GLN 90 CO -0.20 -0.58 -0.02 0.37 -1.93 0.00 0.00 178.83 176.46 1jhb h GLN 91 N -1.15 -0.06 0.00 1.69 -0.00 -0.08 -1.17 115.11 114.35 1jhb h GLN 91 Ca -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.56 1jhb h GLN 91 Cb 0.75 0.01 0.00 0.00 0.00 0.00 0.00 27.48 28.25 1jhb h GLN 91 CO 0.16 0.18 0.00 0.45 0.00 0.00 0.00 178.83 179.62 1jhb n SER 92 N -5.01 0.00 0.00 -0.69 2.88 0.49 -4.91 113.62 106.38 1jhb n SER 92 Ca -0.08 -0.50 0.00 0.00 -1.33 0.00 0.00 58.87 56.96 1jhb n SER 92 Cb 0.15 -0.12 0.00 0.00 -0.75 0.00 0.00 64.21 63.49 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 0.67 0.30 0.29 0.46 0.00 -0.44 -4.87 105.19 101.60 1jhb n GLY 93 Ca 0.16 0.00 0.18 0.00 0.00 0.00 0.00 46.02 46.36 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 0.78 0.00 -1.00 1.61 4.81 -1.17 -2.28 114.58 117.33 1jhb h GLU 94 Ca 0.00 0.00 0.22 0.00 -0.13 0.00 0.00 59.36 59.45 1jhb h GLU 94 Cb 0.33 0.00 -0.12 0.00 0.63 0.00 0.00 28.75 29.60 1jhb h GLU 94 CO 0.00 0.04 0.60 1.25 -0.73 0.00 0.00 179.01 180.17 1jhb h LEU 95 N 0.00 0.73 0.06 1.64 5.85 -1.06 0.19 115.31 122.72 1jhb h LEU 95 Ca -0.00 0.12 -0.00 0.00 0.84 0.00 0.00 57.88 58.83 1jhb h LEU 95 Cb 0.29 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.31 1jhb h LEU 95 CO 0.00 0.19 -0.03 -0.07 -0.34 0.00 0.00 178.44 178.19 1jhb h LEU 96 N 0.67 -0.07 0.19 2.25 -0.00 -1.65 0.12 115.31 116.82 1jhb h LEU 96 Ca 0.61 -0.22 0.01 0.00 -0.00 0.00 0.00 57.88 58.28 1jhb h LEU 96 Cb 1.06 0.02 -0.02 0.00 -0.00 0.00 0.00 40.66 41.72 1jhb h LEU 96 CO -0.43 0.18 -0.23 0.74 -0.00 0.00 0.00 178.44 178.70 1jhb h THR 97 N -0.33 0.49 -0.96 0.22 2.02 -1.47 -0.69 112.91 112.20 1jhb h THR 97 Ca -0.01 0.00 0.15 0.00 0.77 0.00 0.00 66.41 67.32 1jhb h THR 97 Cb 0.29 0.49 -0.08 0.00 -1.74 0.00 0.00 68.15 67.11 1jhb h THR 97 CO 0.01 0.00 0.61 -0.09 0.37 0.00 0.00 175.52 176.42 1jhb h ARG 98 N -0.48 0.77 -0.00 6.66 9.65 -0.55 0.10 114.38 130.54 1jhb h ARG 98 Ca 0.01 -0.05 -0.01 0.00 -1.10 0.00 0.00 59.98 58.83 1jhb h ARG 98 Cb 0.46 -0.17 0.00 0.00 -1.39 0.00 0.00 29.97 28.87 1jhb h ARG 98 CO -0.08 0.51 -0.03 -0.07 2.80 0.00 0.00 179.97 183.10 1jhb h LEU 99 N 0.80 0.03 -2.32 3.80 3.38 -0.74 -3.26 115.31 117.01 1jhb h LEU 99 Ca 0.50 -0.73 -0.01 0.00 0.09 0.00 0.00 57.88 57.73 1jhb h LEU 99 Cb 0.71 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.45 1jhb h LEU 99 CO -0.26 0.75 -0.04 0.11 0.09 0.00 0.00 178.44 179.09 1jhb h LYS 100 N -0.69 0.00 -0.03 1.13 1.57 -0.27 -0.24 116.57 118.04 1jhb h LYS 100 Ca -0.00 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1jhb h LYS 100 Cb 0.76 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.07 1jhb h LYS 100 CO 0.01 0.04 0.39 0.37 -0.57 0.00 0.00 179.45 179.69 1jhb h GLN 101 N 0.00 0.00 -0.26 3.15 4.15 -0.86 0.34 115.11 121.63 1jhb h GLN 101 Ca -0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1jhb h GLN 101 Cb 0.16 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.85 1jhb h GLN 101 CO 0.01 0.00 0.00 0.44 -1.93 0.00 0.00 178.83 177.35 1jhb n ILE 102 N -2.91 0.89 -2.71 2.39 -6.64 -0.11 -4.99 119.36 105.28 1jhb n ILE 102 Ca -0.01 -0.94 -0.05 0.00 -1.77 0.00 0.00 62.75 59.97 1jhb n ILE 102 Cb 0.44 0.58 0.02 0.00 -1.44 0.00 0.00 39.64 39.24 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 0.37 0.57 0.00 3.28 0.00 0.11 -4.63 105.19 104.90 1jhb n GLY 103 Ca 0.09 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.93 0.00 -1.76 4.61 0.00 -1.14 -4.66 120.51 114.63 1jhb n ALA 104 Ca -0.01 -0.06 -0.42 0.00 0.00 0.00 0.00 53.44 52.96 1jhb n ALA 104 Cb 0.52 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.95 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 4.35 0.00 0.00 1.43 -1.25 0.32 118.68 120.23 1jhb s LEU 105 Ca 0.00 2.92 0.17 0.00 -1.03 0.00 0.00 54.13 56.19 1jhb s LEU 105 Cb 0.00 -3.62 1.02 0.00 0.03 0.00 0.00 46.19 43.62 1jhb s LEU 105 CO 0.00 -0.93 1.43 1.67 0.23 0.00 0.00 176.35 178.74