#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 3.04 0.12 0.00 6.02 -1.26 -3.83 117.38 121.47 1jhb n GLN 3 Ca 0.00 -1.88 0.00 0.00 -0.01 0.00 0.00 57.00 55.11 1jhb n GLN 3 Cb 0.00 -2.43 0.00 0.00 1.02 0.00 0.00 30.24 28.83 1jhb n GLN 3 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1jhb n GLU 4 N 2.78 0.00 -0.18 -1.09 2.13 -1.26 -4.88 120.64 118.13 1jhb n GLU 4 Ca 0.61 0.00 -0.00 0.00 0.66 0.00 0.00 57.16 58.43 1jhb n GLU 4 Cb 0.52 0.00 0.09 0.00 0.27 0.00 0.00 31.44 32.32 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 0.13 0.35 4.31 3.57 -2.00 0.11 116.94 123.40 1jhb h PHE 5 Ca 0.00 0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.52 1jhb h PHE 5 Cb 0.00 0.03 0.00 0.00 2.79 0.00 0.00 35.95 38.77 1jhb h PHE 5 CO 0.00 -0.05 -0.17 0.28 -2.23 0.00 0.00 178.31 176.14 1jhb h VAL 6 N 0.21 0.67 -0.87 1.41 2.07 -1.94 -2.88 116.25 114.92 1jhb h VAL 6 Ca 0.29 -0.34 0.06 0.00 0.82 0.00 0.00 66.70 67.52 1jhb h VAL 6 Cb 0.43 0.85 -0.05 0.00 -1.52 0.00 0.00 31.29 31.00 1jhb h VAL 6 CO -0.40 0.07 0.57 0.78 0.02 0.00 0.00 177.57 178.60 1jhb h ASN 7 N -0.66 0.88 0.63 0.57 4.21 -1.54 -0.61 115.58 119.06 1jhb h ASN 7 Ca -0.05 0.00 -0.13 0.00 1.21 0.00 0.00 56.30 57.34 1jhb h ASN 7 Cb 0.47 -0.19 -0.02 0.00 -1.12 0.00 0.00 38.32 37.46 1jhb h ASN 7 CO 0.08 0.58 -0.60 0.00 -1.29 0.00 0.00 177.43 176.20 1jhb h LYS 9 N 0.00 0.30 -7.07 0.00 1.79 -0.90 -3.45 116.57 107.24 1jhb h LYS 9 Ca -0.01 -0.35 -0.53 0.00 -2.18 0.00 0.00 60.65 57.58 1jhb h LYS 9 Cb 1.07 0.11 0.11 0.00 -1.58 0.00 0.00 32.23 31.94 1jhb h LYS 9 CO 0.08 1.06 0.51 0.42 -1.08 0.00 0.00 179.45 180.44 1jhb s ILE 10 N -3.02 2.54 -0.02 1.86 1.01 -0.86 -5.01 121.20 117.70 1jhb s ILE 10 Ca -0.14 0.37 -0.06 0.00 0.00 0.00 0.00 60.65 60.81 1jhb s ILE 10 Cb 0.02 -3.17 0.01 0.00 0.01 0.00 0.00 42.46 39.33 1jhb s ILE 10 CO 0.79 -0.04 0.14 -1.58 0.00 0.00 0.00 174.94 174.25 1jhb s GLN 11 N -3.09 0.36 0.19 2.79 0.74 -1.26 -4.94 119.66 114.44 1jhb s GLN 11 Ca 0.73 -0.16 -0.32 0.00 0.05 0.00 0.00 55.36 55.67 1jhb s GLN 11 Cb -0.33 0.16 -0.11 0.00 1.10 0.00 0.00 33.01 33.82 1jhb s GLN 11 CO 0.38 -0.08 1.70 -1.25 -0.55 0.00 0.00 175.29 175.49 1jhb s PRO 12 N -0.80 4.15 0.00 1.67 0.04 -1.26 -1.84 135.00 136.96 1jhb s PRO 12 Ca -0.09 2.55 0.00 0.00 0.04 0.00 0.00 61.00 63.50 1jhb s PRO 12 Cb -0.05 -3.15 0.00 0.00 0.04 0.00 0.00 34.50 31.34 1jhb s PRO 12 CO 0.01 -0.73 0.00 0.41 0.04 0.00 0.00 177.00 176.73 1jhb n GLY 13 N 3.96 0.53 3.69 0.56 0.00 -1.26 -4.93 105.19 107.73 1jhb n GLY 13 Ca 0.16 -0.34 -0.26 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.70 2.11 -0.24 1.61 1.02 -0.77 -4.90 119.74 117.87 1jhb s LYS 14 Ca 0.00 -1.96 0.01 0.00 0.02 0.00 0.00 55.97 54.04 1jhb s LYS 14 Cb 0.00 -1.83 0.06 0.00 -0.52 0.00 0.00 37.83 35.54 1jhb s LYS 14 CO 0.00 -0.08 -0.05 0.08 -0.92 0.00 0.00 175.35 174.37 1jhb s VAL 15 N -2.65 1.63 -0.22 3.17 1.01 0.08 -0.70 120.40 122.72 1jhb s VAL 15 Ca 0.38 -1.32 0.00 0.00 0.00 0.00 0.00 61.98 61.05 1jhb s VAL 15 Cb 0.06 -1.89 0.06 0.00 0.00 0.00 0.00 36.38 34.61 1jhb s VAL 15 CO 0.21 -0.12 -0.05 -0.69 0.00 0.00 0.00 175.10 174.44 1jhb s VAL 16 N 1.34 1.41 -0.27 2.92 1.01 -0.55 -1.07 120.40 125.19 1jhb s VAL 16 Ca -0.05 -1.06 -0.10 0.00 0.00 0.00 0.00 61.98 60.76 1jhb s VAL 16 Cb -0.19 -1.66 -0.05 0.00 0.00 0.00 0.00 36.38 34.49 1jhb s VAL 16 CO -0.06 -0.04 0.17 -0.69 0.00 0.00 0.00 175.10 174.47 1jhb s VAL 17 N 1.46 5.19 -0.00 2.92 1.01 -1.22 -0.70 120.40 129.06 1jhb s VAL 17 Ca -0.04 0.13 -0.29 0.00 0.00 0.00 0.00 61.98 61.77 1jhb s VAL 17 Cb -0.18 -3.45 -0.03 0.00 0.00 0.00 0.00 36.38 32.71 1jhb s VAL 17 CO -0.07 0.28 0.95 -0.36 0.00 0.00 0.00 175.10 175.90 1jhb s PHE 18 N 1.58 3.65 0.25 5.22 0.08 -0.88 -0.91 117.98 126.98 1jhb s PHE 18 Ca 0.07 1.65 0.02 0.00 0.12 0.00 0.00 56.93 58.79 1jhb s PHE 18 Cb -0.15 -3.08 -0.04 0.00 -0.57 0.00 0.00 43.02 39.18 1jhb s PHE 18 CO 0.09 0.01 0.18 0.96 -0.10 0.00 0.00 175.22 176.36 1jhb s ILE 19 N 0.95 0.04 0.01 0.64 -4.36 0.15 -2.11 121.20 116.53 1jhb s ILE 19 Ca 0.50 -2.00 0.01 0.00 -0.26 0.00 0.00 60.65 58.90 1jhb s ILE 19 Cb -0.21 -2.50 -0.01 0.00 1.25 0.00 0.00 42.46 40.99 1jhb s ILE 19 CO 0.27 0.00 -0.03 -1.59 0.24 0.00 0.00 174.94 173.83 1jhb s LYS 20 N -3.89 0.27 0.25 0.37 -2.85 -1.26 -1.54 119.74 111.08 1jhb s LYS 20 Ca 0.39 -0.34 0.25 0.00 -1.00 0.00 0.00 55.97 55.27 1jhb s LYS 20 Cb 0.05 -0.11 0.88 0.00 -2.06 0.00 0.00 37.83 36.59 1jhb s LYS 20 CO 0.18 0.02 1.75 -1.00 0.10 0.00 0.00 175.35 176.40 1jhb h PRO 21 N 5.41 0.00 -0.06 1.78 0.13 -1.99 -3.16 132.00 134.11 1jhb h PRO 21 Ca -0.29 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.83 1jhb h PRO 21 Cb 1.20 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.33 1jhb h PRO 21 CO 0.46 0.00 -0.00 1.79 -0.23 0.00 0.00 178.00 180.02 1jhb h THR 22 N 0.00 1.27 -2.98 1.56 1.35 -2.03 -3.44 112.91 108.64 1jhb h THR 22 Ca 0.00 -0.82 -0.56 0.00 -0.55 0.00 0.00 66.41 64.48 1jhb h THR 22 Cb 0.60 1.71 -0.03 0.00 -1.73 0.00 0.00 68.15 68.69 1jhb h THR 22 CO 0.00 0.23 0.82 0.00 -0.25 0.00 0.00 175.52 176.32 1jhb n PRO 24 N 5.99 0.06 0.10 0.00 -0.04 -1.26 -1.31 135.00 138.54 1jhb n PRO 24 Ca 0.13 0.39 -0.05 0.00 -0.04 0.00 0.00 63.50 63.93 1jhb n PRO 24 Cb 0.45 -1.63 0.09 0.00 -0.04 0.00 0.00 33.50 32.37 1jhb n PRO 24 CO 0.00 0.00 0.00 1.88 -0.04 0.00 0.00 175.50 177.34 1jhb h TYR 25 N 0.00 0.16 -0.17 0.54 0.05 -1.91 -1.29 116.97 114.35 1jhb h TYR 25 Ca 0.00 -0.07 -0.20 0.00 0.05 0.00 0.00 58.73 58.50 1jhb h TYR 25 Cb 0.18 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 37.90 1jhb h TYR 25 CO 0.00 0.78 -0.71 0.00 -1.05 0.00 0.00 178.16 177.19 1jhb h ARG 27 N 0.52 0.29 0.21 0.00 2.43 -1.39 -1.59 114.38 114.84 1jhb h ARG 27 Ca -0.03 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.13 1jhb h ARG 27 Cb 1.31 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 30.77 1jhb h ARG 27 CO 0.14 0.19 -0.34 -0.09 -1.51 0.00 0.00 179.97 178.37 1jhb h ARG 28 N 0.30 -0.60 -0.96 0.20 9.65 -1.02 -2.72 114.38 119.22 1jhb h ARG 28 Ca 0.30 0.04 0.14 0.00 -1.10 0.00 0.00 59.98 59.37 1jhb h ARG 28 Cb 0.43 0.14 -0.08 0.00 -1.39 0.00 0.00 29.97 29.06 1jhb h ARG 28 CO -0.36 -0.40 0.61 0.00 2.80 0.00 0.00 179.97 182.62 1jhb h ALA 29 N -0.05 1.67 -0.24 2.80 0.00 -0.48 0.14 119.26 123.11 1jhb h ALA 29 Ca 0.01 0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1jhb h ALA 29 Cb 0.61 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.21 1jhb h ALA 29 CO -0.14 0.07 0.06 1.96 0.00 0.00 0.00 179.25 181.20 1jhb h GLN 30 N 0.84 0.16 -0.06 0.00 7.50 -1.03 0.24 115.11 122.76 1jhb h GLN 30 Ca 0.49 -0.01 -0.13 0.00 0.50 0.00 0.00 58.65 59.50 1jhb h GLN 30 Cb 0.64 -0.04 0.01 0.00 0.05 0.00 0.00 27.48 28.14 1jhb h GLN 30 CO -0.26 0.11 -0.46 1.05 -1.50 0.00 0.00 178.83 177.77 1jhb h GLU 31 N 0.17 0.42 -0.31 1.46 4.11 -1.03 0.12 114.58 119.53 1jhb h GLU 31 Ca 0.11 -0.37 0.07 0.00 0.07 0.00 0.00 59.36 59.23 1jhb h GLU 31 Cb 0.09 0.09 -0.08 0.00 0.50 0.00 0.00 28.75 29.34 1jhb h GLU 31 CO -0.12 1.02 -0.33 0.82 0.07 0.00 0.00 179.01 180.46 1jhb h ILE 32 N -0.04 0.24 0.20 -1.06 2.04 -0.73 -0.99 117.51 117.16 1jhb h ILE 32 Ca -0.04 0.00 -0.30 0.00 1.00 0.00 0.00 64.86 65.52 1jhb h ILE 32 Cb 1.13 0.24 0.02 0.00 -0.74 0.00 0.00 36.82 37.47 1jhb h ILE 32 CO 0.09 0.00 -1.38 -0.07 0.00 0.00 0.00 178.15 176.79 1jhb h LEU 33 N -0.31 0.65 -1.22 1.44 3.38 -0.99 -3.32 115.31 114.94 1jhb h LEU 33 Ca 0.14 -0.92 0.00 0.00 0.09 0.00 0.00 57.88 57.19 1jhb h LEU 33 Cb 0.54 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1jhb h LEU 33 CO -0.48 1.65 0.00 -1.28 0.09 0.00 0.00 178.44 178.42 1jhb h SER 34 N -0.04 0.00 0.76 -0.43 0.87 -0.84 -1.27 113.55 112.60 1jhb h SER 34 Ca -0.26 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.30 1jhb h SER 34 Cb 1.98 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.94 1jhb h SER 34 CO 0.20 0.00 0.00 0.00 -0.53 0.00 0.00 176.83 176.50 1jhb n GLN 35 N -2.88 0.05 -3.10 2.24 1.13 -0.39 -4.46 117.38 109.96 1jhb n GLN 35 Ca 0.01 0.19 -0.39 0.00 -1.94 0.00 0.00 57.00 54.87 1jhb n GLN 35 Cb 0.30 -1.57 -0.05 0.00 0.11 0.00 0.00 30.24 29.02 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 -3.32 4.39 -1.55 1.08 1.43 -0.48 -4.99 118.68 115.24 1jhb s LEU 36 Ca 0.09 1.23 -0.10 0.00 -1.03 0.00 0.00 54.13 54.32 1jhb s LEU 36 Cb 0.13 -3.05 -0.03 0.00 0.03 0.00 0.00 46.19 43.27 1jhb s LEU 36 CO 0.39 0.00 2.71 -0.81 0.23 0.00 0.00 176.35 178.87 1jhb n PRO 37 N 3.12 3.62 -1.96 1.29 -0.04 -1.26 -4.95 135.00 134.81 1jhb n PRO 37 Ca -0.04 -2.47 -0.37 0.00 -0.04 0.00 0.00 63.50 60.58 1jhb n PRO 37 Cb 0.51 -2.89 0.03 0.00 -0.04 0.00 0.00 33.50 31.11 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 1.97 2.48 0.03 0.52 1.09 -1.26 -3.04 121.20 122.99 1jhb s ILE 38 Ca 0.62 0.34 -0.34 0.00 -1.10 0.00 0.00 60.65 60.17 1jhb s ILE 38 Cb 0.17 -3.16 -0.12 0.00 -1.06 0.00 0.00 42.46 38.29 1jhb s ILE 38 CO -0.07 -0.03 1.77 0.29 -0.10 0.00 0.00 174.94 176.80 1jhb n LYS 39 N -1.16 2.25 -1.75 2.79 5.02 0.14 -4.81 118.16 120.64 1jhb n LYS 39 Ca 0.11 0.82 -0.43 0.00 -2.02 0.00 0.00 58.31 56.79 1jhb n LYS 39 Cb 0.47 -2.64 -0.03 0.00 -0.02 0.00 0.00 35.03 32.81 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 2.77 3.52 0.00 1.97 0.74 -1.26 -1.07 119.66 126.33 1jhb s GLN 40 Ca 0.86 2.05 0.00 0.00 0.05 0.00 0.00 55.36 58.32 1jhb s GLN 40 Cb -0.66 -4.24 0.00 0.00 1.10 0.00 0.00 33.01 29.21 1jhb s GLN 40 CO 0.45 -1.66 0.00 0.41 -0.55 0.00 0.00 175.29 173.94 1jhb n GLY 41 N 5.23 1.65 0.14 2.59 0.00 -1.26 -4.99 105.19 108.56 1jhb n GLY 41 Ca 0.25 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.04 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 0.54 -8.85 0.99 3.38 -1.45 -3.47 115.31 106.45 1jhb h LEU 42 Ca 0.00 -0.93 -0.61 0.00 0.09 0.00 0.00 57.88 56.43 1jhb h LEU 42 Cb 0.00 -0.18 -0.11 0.00 0.09 0.00 0.00 40.66 40.46 1jhb h LEU 42 CO 0.00 1.80 0.32 -0.22 0.09 0.00 0.00 178.44 180.44 1jhb s LEU 43 N -7.20 4.13 -0.21 1.67 1.98 -1.26 -0.74 118.68 117.06 1jhb s LEU 43 Ca -0.18 0.46 -0.04 0.00 -2.89 0.00 0.00 54.13 51.48 1jhb s LEU 43 Cb 0.06 -2.99 0.07 0.00 0.66 0.00 0.00 46.19 43.99 1jhb s LEU 43 CO 0.82 -0.63 0.08 -0.70 -1.89 0.00 0.00 176.35 174.03 1jhb s GLU 44 N 2.93 0.31 -0.57 1.98 2.12 -0.23 -5.00 118.70 120.25 1jhb s GLU 44 Ca 0.30 -0.34 -0.24 0.00 0.36 0.00 0.00 54.97 55.05 1jhb s GLU 44 Cb -0.14 -1.81 0.04 0.00 0.26 0.00 0.00 34.13 32.48 1jhb s GLU 44 CO 0.14 -0.75 0.97 -0.06 -0.54 0.00 0.00 175.26 175.03 1jhb s PHE 45 N 2.01 2.76 -0.42 5.30 0.08 -1.26 -3.39 117.98 123.06 1jhb s PHE 45 Ca 0.03 -0.04 -0.20 0.00 0.12 0.00 0.00 56.93 56.84 1jhb s PHE 45 Cb -0.16 -4.14 0.02 0.00 -0.57 0.00 0.00 43.02 38.17 1jhb s PHE 45 CO -0.15 -1.41 0.58 0.08 -0.10 0.00 0.00 175.22 174.22 1jhb s VAL 46 N 4.07 4.91 0.14 -0.44 1.01 -0.09 -4.93 120.40 125.06 1jhb s VAL 46 Ca 0.30 0.07 -0.31 0.00 0.00 0.00 0.00 61.98 62.05 1jhb s VAL 46 Cb -0.12 -4.13 -0.10 0.00 0.00 0.00 0.00 36.38 32.03 1jhb s VAL 46 CO 0.19 -0.49 1.65 -0.62 0.00 0.00 0.00 175.10 175.82 1jhb s ASP 47 N 1.91 6.55 0.00 3.32 2.15 -1.26 -0.67 116.67 128.67 1jhb s ASP 47 Ca 0.20 2.63 0.26 0.00 0.43 0.00 0.00 52.55 56.07 1jhb s ASP 47 Cb -0.15 -2.58 0.68 0.00 -0.30 0.00 0.00 42.92 40.56 1jhb s ASP 47 CO 0.17 -0.88 1.52 2.30 -0.17 0.00 0.00 175.17 178.11 1jhb n ILE 48 N 4.29 0.00 -0.04 4.11 -5.35 -0.59 -4.37 119.36 117.42 1jhb n ILE 48 Ca 0.15 -0.25 -0.21 0.00 -0.27 0.00 0.00 62.75 62.17 1jhb n ILE 48 Cb 0.39 0.73 -0.13 0.00 -1.74 0.00 0.00 39.64 38.88 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 0.08 1.70 0.13 7.28 -2.24 -1.26 -2.46 114.28 117.50 1jhb n THR 49 Ca 0.15 -0.61 0.11 0.00 -2.27 0.00 0.00 64.05 61.43 1jhb n THR 49 Cb 0.41 -1.66 0.62 0.00 -2.10 0.00 0.00 70.33 67.59 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 0.02 2.12 -2.53 6.98 0.00 -1.97 -3.43 119.26 120.44 1jhb h ALA 50 Ca -0.47 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.34 1jhb h ALA 50 Cb 1.97 -0.01 -0.14 0.00 0.00 0.00 0.00 17.79 19.61 1jhb h ALA 50 CO 0.02 -0.17 -0.37 0.95 0.00 0.00 0.00 179.25 179.68 1jhb s THR 51 N -5.12 0.12 0.00 0.00 -4.23 -1.26 -5.13 115.64 100.01 1jhb s THR 51 Ca -0.06 -1.27 0.00 0.00 -1.18 0.00 0.00 61.69 59.18 1jhb s THR 51 Cb 0.18 -1.50 0.00 0.00 1.34 0.00 0.00 72.50 72.52 1jhb s THR 51 CO 0.70 -0.56 0.00 -3.20 -0.54 0.00 0.00 174.62 171.02 1jhb n ASN 52 N -0.10 -3.56 -3.94 3.99 2.85 -1.26 -4.61 115.26 108.63 1jhb n ASN 52 Ca -0.13 0.00 -0.30 0.00 -0.11 0.00 0.00 54.58 54.05 1jhb n ASN 52 Cb 0.63 0.00 -0.11 0.00 1.24 0.00 0.00 39.78 41.54 1jhb n ASN 52 CO 0.00 0.00 0.00 -1.00 -2.11 0.00 0.00 177.26 174.15 1jhb s HIS 53 N 0.00 3.62 0.09 1.20 3.76 -1.26 -4.83 115.29 117.87 1jhb s HIS 53 Ca 0.00 -3.27 -0.18 0.00 -0.15 0.00 0.00 55.06 51.45 1jhb s HIS 53 Cb 0.00 -2.82 -0.04 0.00 1.11 0.00 0.00 32.58 30.83 1jhb s HIS 53 CO 0.00 -0.59 1.23 -2.37 -0.85 0.00 0.00 174.74 172.16 1jhb n THR 54 N 2.10 -0.40 -0.34 1.30 5.66 -1.03 -0.30 114.28 121.27 1jhb n THR 54 Ca 0.19 1.91 0.12 0.00 -3.05 0.00 0.00 64.05 63.21 1jhb n THR 54 Cb 0.35 -2.40 0.30 0.00 -1.55 0.00 0.00 70.33 67.03 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 0.72 0.98 1.09 -0.00 -1.93 0.17 115.58 116.62 1jhb h ASN 55 Ca 0.09 0.10 0.00 0.00 -0.00 0.00 0.00 56.30 56.49 1jhb h ASN 55 Cb 0.24 -0.03 0.00 0.00 -0.00 0.00 0.00 38.32 38.53 1jhb h ASN 55 CO -0.55 0.26 -0.21 1.21 -0.00 0.00 0.00 177.43 178.14 1jhb n GLU 56 N -4.80 0.11 -0.05 6.67 0.00 0.02 -2.03 120.64 120.57 1jhb n GLU 56 Ca 0.22 0.06 -0.19 0.00 0.00 0.00 0.00 57.16 57.25 1jhb n GLU 56 Cb 0.54 -1.60 -0.13 0.00 0.00 0.00 0.00 31.44 30.25 1jhb n GLU 56 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.13 177.95 1jhb h ILE 57 N 0.00 1.25 -0.27 6.31 2.04 0.17 0.13 117.51 127.13 1jhb h ILE 57 Ca 0.00 -2.33 -0.17 0.00 1.00 0.00 0.00 64.86 63.37 1jhb h ILE 57 Cb 0.60 2.79 0.00 0.00 -0.74 0.00 0.00 36.82 39.47 1jhb h ILE 57 CO 0.00 0.56 -0.48 0.06 0.00 0.00 0.00 178.15 178.28 1jhb h GLN 58 N -0.72 0.81 -0.76 2.37 3.07 -0.83 0.21 115.11 119.26 1jhb h GLN 58 Ca -0.22 -0.51 0.06 0.00 0.09 0.00 0.00 58.65 58.07 1jhb h GLN 58 Cb 1.40 0.06 -0.05 0.00 0.08 0.00 0.00 27.48 28.97 1jhb h GLN 58 CO -0.03 1.14 0.50 -0.44 0.09 0.00 0.00 178.83 180.08 1jhb h ASP 59 N 0.57 0.73 -0.04 0.06 3.32 -1.62 -0.63 116.42 118.81 1jhb h ASP 59 Ca 0.02 0.00 -0.08 0.00 0.02 0.00 0.00 57.03 56.99 1jhb h ASP 59 Cb 1.09 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.47 1jhb h ASP 59 CO 0.11 0.48 -0.20 0.22 -1.72 0.00 0.00 179.24 178.13 1jhb h TYR 60 N 0.84 0.46 0.00 4.55 3.20 -1.24 -2.33 116.97 122.46 1jhb h TYR 60 Ca 0.32 -0.08 -0.04 0.00 3.14 0.00 0.00 58.73 62.07 1jhb h TYR 60 Cb 0.19 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.34 1jhb h TYR 60 CO -0.00 0.60 -0.19 -0.07 -1.64 0.00 0.00 178.16 176.86 1jhb h LEU 61 N 0.38 0.00 -1.16 2.82 3.38 0.79 0.95 115.31 122.47 1jhb h LEU 61 Ca 0.06 0.00 0.03 0.00 0.09 0.00 0.00 57.88 58.07 1jhb h LEU 61 Cb 0.57 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.27 1jhb h LEU 61 CO 0.04 0.19 0.58 -0.61 0.09 0.00 0.00 178.44 178.72 1jhb h GLN 62 N 0.00 1.06 0.18 1.13 4.15 -0.61 0.18 115.11 121.19 1jhb h GLN 62 Ca -0.00 -0.06 -0.01 0.00 0.77 0.00 0.00 58.65 59.35 1jhb h GLN 62 Cb 0.34 -0.24 0.00 0.00 0.21 0.00 0.00 27.48 27.79 1jhb h GLN 62 CO 0.02 0.70 -0.08 1.96 -1.93 0.00 0.00 178.83 179.50 1jhb h GLN 63 N 1.09 -0.23 0.00 1.69 1.08 -1.00 -2.27 115.11 115.47 1jhb h GLN 63 Ca 0.35 0.02 -0.10 0.00 -1.45 0.00 0.00 58.65 57.47 1jhb h GLN 63 Cb 0.02 0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.49 1jhb h GLN 63 CO -0.10 0.15 -0.47 1.25 -0.95 0.00 0.00 178.83 178.71 1jhb h LEU 64 N -0.92 0.00 0.00 1.46 5.85 -0.82 -3.39 115.31 117.49 1jhb h LEU 64 Ca -0.02 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.70 1jhb h LEU 64 Cb 0.49 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.52 1jhb h LEU 64 CO 0.04 0.47 -0.85 0.35 -0.34 0.00 0.00 178.44 178.10 1jhb n THR 65 N -3.38 0.00 0.00 1.05 -2.24 0.56 -5.03 114.28 105.24 1jhb n THR 65 Ca 0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 1jhb n THR 65 Cb 0.63 -0.57 0.00 0.00 -2.10 0.00 0.00 70.33 68.30 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 3.02 1.41 3.02 3.38 0.00 -0.77 -5.01 105.19 110.25 1jhb n GLY 66 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.90 -0.08 -0.89 4.61 0.00 -1.25 -4.81 121.76 118.45 1jhb s ALA 67 Ca 0.00 -0.31 0.28 0.00 0.00 0.00 0.00 51.96 51.93 1jhb s ALA 67 Cb 0.00 0.09 1.05 0.00 0.00 0.00 0.00 23.12 24.27 1jhb s ALA 67 CO 0.00 -0.16 1.86 2.89 0.00 0.00 0.00 175.76 180.35 1jhb n ARG 68 N 1.79 0.11 -1.65 0.00 1.85 -1.26 -3.19 116.66 114.30 1jhb n ARG 68 Ca -0.22 0.10 -0.41 0.00 -1.00 0.00 0.00 57.85 56.32 1jhb n ARG 68 Cb 0.56 -1.63 0.01 0.00 -1.05 0.00 0.00 32.46 30.35 1jhb n ARG 68 CO 0.00 0.00 0.00 0.25 -0.01 0.00 0.00 177.63 177.87 1jhb n THR 69 N -1.81 2.51 -4.22 8.89 -2.24 -1.26 -4.58 114.28 111.57 1jhb n THR 69 Ca 0.06 -0.50 -0.29 0.00 -2.27 0.00 0.00 64.05 61.06 1jhb n THR 69 Cb 0.37 -1.35 -0.09 0.00 -2.10 0.00 0.00 70.33 67.16 1jhb n THR 69 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 1jhb s VAL 70 N -1.23 3.47 1.02 2.28 -7.23 -1.26 -4.38 120.40 113.07 1jhb s VAL 70 Ca 0.62 -1.33 -0.12 0.00 -1.81 0.00 0.00 61.98 59.34 1jhb s VAL 70 Cb -0.54 -2.67 0.20 0.00 0.56 0.00 0.00 36.38 33.94 1jhb s VAL 70 CO 0.57 0.03 1.08 -2.16 -0.31 0.00 0.00 175.10 174.32 1jhb s PRO 71 N -2.46 0.22 -0.20 4.82 0.04 -1.26 -4.75 135.00 131.41 1jhb s PRO 71 Ca 0.24 1.04 -0.04 0.00 0.04 0.00 0.00 61.00 62.27 1jhb s PRO 71 Cb -0.10 -1.67 0.08 0.00 0.04 0.00 0.00 34.50 32.84 1jhb s PRO 71 CO 0.15 -3.01 0.16 0.50 0.04 0.00 0.00 177.00 174.84 1jhb s ARG 72 N -4.65 0.14 -0.14 4.56 6.06 -0.90 -4.13 118.95 119.89 1jhb s ARG 72 Ca 0.67 0.02 -0.22 0.00 -2.50 0.00 0.00 55.73 53.70 1jhb s ARG 72 Cb -0.22 -1.47 -0.03 0.00 0.06 0.00 0.00 34.95 33.28 1jhb s ARG 72 CO 0.61 -0.70 0.65 0.08 -2.50 0.00 0.00 175.30 173.44 1jhb s VAL 73 N 2.23 5.05 -0.17 7.11 1.01 -0.65 -2.07 120.40 132.91 1jhb s VAL 73 Ca 0.05 1.27 -0.06 0.00 0.00 0.00 0.00 61.98 63.24 1jhb s VAL 73 Cb -0.16 -3.97 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 1jhb s VAL 73 CO -0.13 0.19 0.04 -0.36 0.00 0.00 0.00 175.10 174.84 1jhb s PHE 74 N 1.34 3.20 -0.25 5.22 0.40 0.12 -1.53 117.98 126.48 1jhb s PHE 74 Ca 0.32 -0.01 0.02 0.00 -0.60 0.00 0.00 56.93 56.66 1jhb s PHE 74 Cb -0.16 -2.04 0.05 0.00 0.51 0.00 0.00 43.02 41.38 1jhb s PHE 74 CO 0.13 0.13 -0.10 0.42 0.70 0.00 0.00 175.22 176.50 1jhb s ILE 75 N 0.29 2.33 -0.65 0.64 1.09 -0.53 -1.49 121.20 122.89 1jhb s ILE 75 Ca 0.02 -1.46 -0.08 0.00 -1.10 0.00 0.00 60.65 58.03 1jhb s ILE 75 Cb -0.13 -2.30 0.01 0.00 -1.06 0.00 0.00 42.46 38.98 1jhb s ILE 75 CO 0.01 0.05 0.65 0.61 -0.10 0.00 0.00 174.94 176.17 1jhb n GLY 76 N 4.50 -1.14 3.57 6.18 0.00 0.12 -2.88 105.19 115.55 1jhb n GLY 76 Ca -0.15 0.76 0.00 0.00 0.00 0.00 0.00 46.02 46.63 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 -1.42 0.00 -2.89 1.61 4.81 -1.24 -4.64 118.16 114.39 1jhb n LYS 77 Ca -0.04 0.00 -0.24 0.00 -0.87 0.00 0.00 58.31 57.16 1jhb n LYS 77 Cb 0.55 -1.38 0.01 0.00 0.02 0.00 0.00 35.03 34.23 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 -0.66 5.86 -0.09 3.14 -1.08 -1.14 -5.05 116.67 117.66 1jhb s ASP 78 Ca 0.00 0.42 0.03 0.00 -0.52 0.00 0.00 52.55 52.47 1jhb s ASP 78 Cb 0.00 -1.65 0.01 0.00 -1.46 0.00 0.00 42.92 39.82 1jhb s ASP 78 CO 0.00 -0.72 -0.17 0.00 0.52 0.00 0.00 175.17 174.80 1jhb n ILE 80 N 3.78 0.00 0.00 0.00 -6.64 -0.58 -4.99 119.36 110.94 1jhb n ILE 80 Ca -0.21 -0.27 0.00 0.00 -1.77 0.00 0.00 62.75 60.50 1jhb n ILE 80 Cb 0.52 0.46 0.00 0.00 -1.44 0.00 0.00 39.64 39.18 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 1.55 0.51 0.00 3.28 0.00 -1.26 -4.78 105.19 104.49 1jhb n GLY 81 Ca -0.01 -1.65 0.00 0.00 0.00 0.00 0.00 46.02 44.36 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 -1.57 0.51 1.45 -0.02 0.00 -1.26 -1.63 105.19 102.67 1jhb n GLY 82 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.73 0.53 0.00 0.87 -1.97 0.85 113.55 114.56 1jhb h SER 84 Ca 0.00 -0.19 -0.03 0.00 -1.23 0.00 0.00 61.79 60.35 1jhb h SER 84 Cb 0.00 -0.20 0.01 0.00 -0.44 0.00 0.00 62.40 61.77 1jhb h SER 84 CO 0.00 0.82 -0.25 0.44 -0.53 0.00 0.00 176.83 177.31 1jhb h ASP 85 N 0.70 -0.60 -0.75 6.23 3.32 -1.94 -2.77 116.42 120.60 1jhb h ASP 85 Ca 0.13 -0.01 0.17 0.00 0.02 0.00 0.00 57.03 57.34 1jhb h ASP 85 Cb 0.49 0.16 -0.11 0.00 0.22 0.00 0.00 39.33 40.08 1jhb h ASP 85 CO 0.02 -0.38 0.20 0.25 -1.72 0.00 0.00 179.24 177.61 1jhb h LEU 86 N -0.79 0.04 -0.45 1.55 5.85 -1.70 -1.05 115.31 118.76 1jhb h LEU 86 Ca -0.07 0.15 0.05 0.00 0.84 0.00 0.00 57.88 58.85 1jhb h LEU 86 Cb 0.58 0.19 -0.05 0.00 0.37 0.00 0.00 40.66 41.76 1jhb h LEU 86 CO 0.12 -0.04 0.18 0.58 -0.34 0.00 0.00 178.44 178.95 1jhb h VAL 87 N 0.28 0.89 -0.07 1.05 2.07 -0.71 0.14 116.25 119.89 1jhb h VAL 87 Ca 0.43 -0.13 -0.00 0.00 0.82 0.00 0.00 66.70 67.82 1jhb h VAL 87 Cb 0.74 0.49 -0.00 0.00 -1.52 0.00 0.00 31.29 31.00 1jhb h VAL 87 CO -0.52 0.07 0.03 0.28 0.02 0.00 0.00 177.57 177.45 1jhb h SER 88 N 0.37 0.10 -0.41 0.57 0.02 -0.92 0.37 113.55 113.65 1jhb h SER 88 Ca 0.21 -0.16 0.04 0.00 -0.84 0.00 0.00 61.79 61.03 1jhb h SER 88 Cb 0.17 -0.03 -0.02 0.00 0.14 0.00 0.00 62.40 62.67 1jhb h SER 88 CO -0.19 0.23 0.27 -0.07 -1.14 0.00 0.00 176.83 175.94 1jhb h LEU 89 N -0.04 0.34 0.07 5.07 4.07 -0.99 0.23 115.31 124.06 1jhb h LEU 89 Ca 0.02 -0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.98 1jhb h LEU 89 Cb 0.16 -0.08 0.00 0.00 1.08 0.00 0.00 40.66 41.83 1jhb h LEU 89 CO -0.00 0.23 -0.03 -0.61 -1.08 0.00 0.00 178.44 176.95 1jhb h GLN 90 N 0.40 -0.09 -0.08 1.13 4.15 -0.29 0.24 115.11 120.56 1jhb h GLN 90 Ca 0.17 0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.56 1jhb h GLN 90 Cb 0.18 0.02 -0.00 0.00 0.21 0.00 0.00 27.48 27.89 1jhb h GLN 90 CO -0.04 0.42 -0.09 0.37 -1.93 0.00 0.00 178.83 177.56 1jhb h GLN 91 N -0.66 0.21 -0.39 1.69 -0.00 0.18 -1.52 115.11 114.62 1jhb h GLN 91 Ca -0.01 -0.12 -0.01 0.00 -0.00 0.00 0.00 58.65 58.51 1jhb h GLN 91 Cb 0.55 0.01 -0.02 0.00 0.00 0.00 0.00 27.48 28.02 1jhb h GLN 91 CO 0.02 0.65 0.20 1.03 0.00 0.00 0.00 178.83 180.73 1jhb h SER 92 N -0.22 0.47 0.00 -0.69 0.87 -0.79 -3.47 113.55 109.72 1jhb h SER 92 Ca 0.01 -0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 1jhb h SER 92 Cb 0.62 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 62.46 1jhb h SER 92 CO 0.02 0.39 0.00 0.61 -0.53 0.00 0.00 176.83 177.32 1jhb n GLY 93 N -1.33 0.56 0.30 5.77 0.00 -0.57 -4.96 105.19 104.95 1jhb n GLY 93 Ca 0.03 -0.76 -0.01 0.00 0.00 0.00 0.00 46.02 45.28 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 0.06 0.87 -0.78 1.61 4.57 -0.88 -2.98 114.58 117.05 1jhb h GLU 94 Ca 0.00 -0.05 0.13 0.00 -1.18 0.00 0.00 59.36 58.26 1jhb h GLU 94 Cb 0.00 -0.20 -0.05 0.00 -0.16 0.00 0.00 28.75 28.34 1jhb h GLU 94 CO 0.00 0.58 0.51 1.25 -1.18 0.00 0.00 179.01 180.17 1jhb h LEU 95 N 0.90 0.49 0.25 1.64 7.12 -1.25 -0.52 115.31 123.94 1jhb h LEU 95 Ca 0.34 0.02 -0.01 0.00 0.13 0.00 0.00 57.88 58.36 1jhb h LEU 95 Cb 0.12 -0.08 0.00 0.00 -0.53 0.00 0.00 40.66 40.18 1jhb h LEU 95 CO -0.16 0.27 -0.12 -0.07 -0.13 0.00 0.00 178.44 178.23 1jhb h LEU 96 N 0.53 -0.28 -0.55 2.25 4.07 -1.74 0.21 115.31 119.80 1jhb h LEU 96 Ca 0.38 -0.04 -0.08 0.00 0.08 0.00 0.00 57.88 58.22 1jhb h LEU 96 Cb 0.72 0.07 -0.02 0.00 1.08 0.00 0.00 40.66 42.52 1jhb h LEU 96 CO -0.14 -0.14 0.05 0.74 -1.08 0.00 0.00 178.44 177.86 1jhb h THR 97 N -0.40 1.26 -0.66 0.22 2.02 -1.44 -0.88 112.91 113.03 1jhb h THR 97 Ca -0.03 -1.04 0.09 0.00 0.77 0.00 0.00 66.41 66.20 1jhb h THR 97 Cb 0.30 0.86 -0.07 0.00 -1.74 0.00 0.00 68.15 67.50 1jhb h THR 97 CO 0.06 0.37 0.30 -0.09 0.37 0.00 0.00 175.52 176.53 1jhb h ARG 98 N 0.82 0.51 -0.39 6.66 1.12 -0.94 -0.21 114.38 121.96 1jhb h ARG 98 Ca 0.16 -0.03 -0.04 0.00 -1.11 0.00 0.00 59.98 58.96 1jhb h ARG 98 Cb 0.47 -0.12 -0.02 0.00 -0.01 0.00 0.00 29.97 30.30 1jhb h ARG 98 CO 0.02 0.34 0.08 -0.07 -3.11 0.00 0.00 179.97 177.22 1jhb h LEU 99 N 0.53 0.60 -1.93 3.80 3.38 -0.45 -3.08 115.31 118.17 1jhb h LEU 99 Ca 0.33 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 1jhb h LEU 99 Cb 0.36 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.94 1jhb h LEU 99 CO -0.27 0.70 -0.11 0.11 0.09 0.00 0.00 178.44 178.95 1jhb h LYS 100 N 0.49 0.00 0.00 1.13 1.57 0.13 0.21 116.57 120.09 1jhb h LYS 100 Ca 0.12 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.90 1jhb h LYS 100 Cb 0.34 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.65 1jhb h LYS 100 CO 0.00 0.11 0.16 0.37 -0.57 0.00 0.00 179.45 179.52 1jhb h GLN 101 N 0.00 0.00 -0.12 3.15 5.75 -0.99 -1.07 115.11 121.82 1jhb h GLN 101 Ca -0.00 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 1jhb h GLN 101 Cb 0.25 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.80 1jhb h GLN 101 CO 0.01 0.00 0.00 0.44 -2.65 0.00 0.00 178.83 176.63 1jhb n ILE 102 N -2.32 1.24 -2.61 2.39 -5.35 0.05 -5.01 119.36 107.75 1jhb n ILE 102 Ca -0.01 -1.26 -0.08 0.00 -0.27 0.00 0.00 62.75 61.13 1jhb n ILE 102 Cb 0.19 0.33 0.02 0.00 -1.74 0.00 0.00 39.64 38.44 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 -0.35 0.27 0.03 3.28 0.00 -0.41 -4.83 105.19 103.19 1jhb n GLY 103 Ca 0.07 -0.43 -0.02 0.00 0.00 0.00 0.00 46.02 45.65 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 0.37 0.00 -2.59 4.61 0.00 -1.73 -3.44 119.26 116.48 1jhb h ALA 104 Ca -0.20 -0.34 -0.52 0.00 0.00 0.00 0.00 54.91 53.85 1jhb h ALA 104 Cb 1.13 0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.12 1jhb h ALA 104 CO 0.21 0.19 0.50 -0.51 0.00 0.00 0.00 179.25 179.64 1jhb s LEU 105 N -5.97 4.44 0.00 0.00 1.43 -1.26 0.27 118.68 117.59 1jhb s LEU 105 Ca -0.06 2.04 0.32 0.00 -1.03 0.00 0.00 54.13 55.41 1jhb s LEU 105 Cb 0.01 -3.59 1.91 0.00 0.03 0.00 0.00 46.19 44.54 1jhb s LEU 105 CO 0.08 -0.31 2.23 1.67 0.23 0.00 0.00 176.35 180.25