#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 -0.07 -0.27 0.00 10.64 -1.26 -3.87 117.38 122.55 1jhb n GLN 3 Ca 0.00 0.01 0.30 0.00 -1.83 0.00 0.00 57.00 55.48 1jhb n GLN 3 Cb 0.00 -1.61 0.68 0.00 -0.86 0.00 0.00 30.24 28.45 1jhb n GLN 3 CO 0.00 0.00 0.00 1.49 -1.83 0.00 0.00 177.06 176.72 1jhb h GLU 4 N -1.08 0.10 -0.88 2.61 4.57 -2.02 0.22 114.58 118.10 1jhb h GLU 4 Ca -0.44 -0.01 0.11 0.00 -1.18 0.00 0.00 59.36 57.85 1jhb h GLU 4 Cb 1.31 -0.02 -0.07 0.00 -0.16 0.00 0.00 28.75 29.81 1jhb h GLU 4 CO 0.34 0.07 0.57 0.35 -1.18 0.00 0.00 179.01 179.15 1jhb h PHE 5 N 0.11 0.89 0.42 0.92 3.57 -1.92 0.19 116.94 121.11 1jhb h PHE 5 Ca 0.52 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 62.03 1jhb h PHE 5 Cb 1.87 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 40.33 1jhb h PHE 5 CO -0.00 0.38 -0.20 0.28 -2.23 0.00 0.00 178.31 176.54 1jhb h VAL 6 N 0.80 0.56 -0.83 1.41 2.07 -0.78 -3.31 116.25 116.17 1jhb h VAL 6 Ca 0.42 -0.33 -0.04 0.00 0.82 0.00 0.00 66.70 67.57 1jhb h VAL 6 Cb 0.51 0.72 -0.04 0.00 -1.52 0.00 0.00 31.29 30.96 1jhb h VAL 6 CO -0.18 0.06 0.38 0.78 0.02 0.00 0.00 177.57 178.62 1jhb h ASN 7 N -0.76 1.11 -0.07 0.57 2.35 -1.30 -1.75 115.58 115.73 1jhb h ASN 7 Ca -0.06 -0.15 -0.05 0.00 -0.55 0.00 0.00 56.30 55.50 1jhb h ASN 7 Cb 0.53 -0.29 -0.02 0.00 0.05 0.00 0.00 38.32 38.59 1jhb h ASN 7 CO 0.09 0.95 0.06 0.00 -1.65 0.00 0.00 177.43 176.88 1jhb n LYS 9 N 1.20 0.00 -2.29 0.00 4.76 -0.66 -4.94 118.16 116.22 1jhb n LYS 9 Ca 0.04 0.00 -0.41 0.00 -2.87 0.00 0.00 58.31 55.07 1jhb n LYS 9 Cb 0.52 -0.34 -0.03 0.00 -1.84 0.00 0.00 35.03 33.34 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 -1.88 3.43 0.13 -0.18 1.01 -1.20 -4.99 121.20 117.53 1jhb s ILE 10 Ca 0.00 1.16 -0.01 0.00 0.00 0.00 0.00 60.65 61.80 1jhb s ILE 10 Cb 0.00 -3.74 -0.04 0.00 0.01 0.00 0.00 42.46 38.69 1jhb s ILE 10 CO 0.00 0.16 0.05 0.00 0.00 0.00 0.00 174.94 175.15 1jhb s GLN 11 N 0.08 0.95 0.82 2.79 -2.07 -1.26 -4.92 119.66 116.04 1jhb s GLN 11 Ca 0.56 -1.45 -0.13 0.00 -1.82 0.00 0.00 55.36 52.53 1jhb s GLN 11 Cb -0.34 0.16 0.09 0.00 -1.09 0.00 0.00 33.01 31.83 1jhb s GLN 11 CO 0.36 -0.24 1.19 -1.25 -1.32 0.00 0.00 175.29 174.04 1jhb s PRO 12 N -4.02 1.53 -0.58 9.60 0.04 -1.26 -2.20 135.00 138.11 1jhb s PRO 12 Ca 0.24 1.71 0.00 0.00 0.04 0.00 0.00 61.00 62.99 1jhb s PRO 12 Cb 0.07 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.84 1jhb s PRO 12 CO 0.02 -2.28 0.00 0.41 0.04 0.00 0.00 177.00 175.19 1jhb n GLY 13 N 0.41 0.78 3.19 0.56 0.00 -1.26 -4.88 105.19 103.99 1jhb n GLY 13 Ca 0.13 -0.50 -0.12 0.00 0.00 0.00 0.00 46.02 45.54 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 -2.09 0.94 -0.71 1.61 2.20 -1.25 -4.95 119.74 115.50 1jhb s LYS 14 Ca 0.00 -1.42 0.05 0.00 -0.36 0.00 0.00 55.97 54.24 1jhb s LYS 14 Cb 0.00 -0.19 0.17 0.00 -1.51 0.00 0.00 37.83 36.30 1jhb s LYS 14 CO 0.00 -0.08 0.51 0.28 -0.36 0.00 0.00 175.35 175.71 1jhb n VAL 15 N -0.12 1.71 -3.26 4.02 0.31 0.51 -0.51 118.33 120.99 1jhb n VAL 15 Ca -0.10 -4.90 -0.38 0.00 -0.01 0.00 0.00 64.34 58.95 1jhb n VAL 15 Cb 0.62 -2.19 -0.06 0.00 -0.91 0.00 0.00 33.84 31.30 1jhb n VAL 15 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 1jhb s VAL 16 N -1.53 5.04 -0.20 2.52 1.01 -0.47 -0.77 120.40 126.00 1jhb s VAL 16 Ca 0.26 1.11 -0.01 0.00 0.00 0.00 0.00 61.98 63.34 1jhb s VAL 16 Cb -0.03 -3.88 0.06 0.00 0.00 0.00 0.00 36.38 32.53 1jhb s VAL 16 CO -0.16 0.38 -0.00 -0.69 0.00 0.00 0.00 175.10 174.62 1jhb s VAL 17 N 0.15 0.92 0.05 2.92 1.01 0.21 -0.40 120.40 125.26 1jhb s VAL 17 Ca 0.29 -0.77 -0.30 0.00 0.00 0.00 0.00 61.98 61.19 1jhb s VAL 17 Cb -0.17 -1.30 -0.05 0.00 0.00 0.00 0.00 36.38 34.86 1jhb s VAL 17 CO 0.14 -0.13 1.16 -0.36 0.00 0.00 0.00 175.10 175.91 1jhb s PHE 18 N 1.68 3.48 0.35 5.22 0.08 -0.64 -0.17 117.98 128.00 1jhb s PHE 18 Ca -0.02 1.38 0.02 0.00 0.12 0.00 0.00 56.93 58.43 1jhb s PHE 18 Cb -0.17 -3.36 -0.01 0.00 -0.57 0.00 0.00 43.02 38.91 1jhb s PHE 18 CO -0.07 -1.03 0.42 0.96 -0.10 0.00 0.00 175.22 175.39 1jhb s ILE 19 N 1.03 0.00 0.02 0.64 -4.36 -0.00 -1.10 121.20 117.43 1jhb s ILE 19 Ca 0.57 -1.75 -0.01 0.00 -0.26 0.00 0.00 60.65 59.21 1jhb s ILE 19 Cb -0.28 -2.62 -0.02 0.00 1.25 0.00 0.00 42.46 40.79 1jhb s ILE 19 CO 0.29 0.00 -0.02 -1.59 0.24 0.00 0.00 174.94 173.86 1jhb s LYS 20 N -3.09 0.36 0.25 0.37 -2.85 -1.26 -0.20 119.74 113.32 1jhb s LYS 20 Ca 0.35 -0.67 0.25 0.00 -1.00 0.00 0.00 55.97 54.90 1jhb s LYS 20 Cb 0.00 0.13 0.89 0.00 -2.06 0.00 0.00 37.83 36.80 1jhb s LYS 20 CO 0.24 -0.06 1.75 -1.00 0.10 0.00 0.00 175.35 176.38 1jhb h PRO 21 N 4.43 0.00 0.03 1.78 0.13 -1.99 -3.26 132.00 133.12 1jhb h PRO 21 Ca -0.32 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.81 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 0.44 0.00 -0.01 1.79 -0.23 0.00 0.00 178.00 179.99 1jhb h THR 22 N 0.00 1.30 -2.06 1.56 1.35 -2.03 -3.42 112.91 109.61 1jhb h THR 22 Ca 0.00 -1.09 -0.58 0.00 -0.55 0.00 0.00 66.41 64.19 1jhb h THR 22 Cb 0.57 2.02 -0.00 0.00 -1.73 0.00 0.00 68.15 69.01 1jhb h THR 22 CO 0.00 0.27 1.47 0.00 -0.25 0.00 0.00 175.52 177.02 1jhb h PRO 24 N 15.02 0.00 0.00 0.00 0.13 -1.87 -1.94 132.00 143.34 1jhb h PRO 24 Ca -0.39 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.70 1jhb h PRO 24 Cb 1.23 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.36 1jhb h PRO 24 CO 0.98 0.02 -0.15 1.88 -0.23 0.00 0.00 178.00 180.50 1jhb h TYR 25 N 0.00 0.00 -0.16 1.56 0.05 -1.93 -1.34 116.97 115.14 1jhb h TYR 25 Ca -0.00 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.68 1jhb h TYR 25 Cb 0.31 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.03 1jhb h TYR 25 CO 0.00 0.15 -0.33 0.00 -1.05 0.00 0.00 178.16 176.93 1jhb h ARG 27 N 0.28 0.01 0.98 0.00 2.43 -1.31 -1.57 114.38 115.19 1jhb h ARG 27 Ca 0.03 -0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 59.16 1jhb h ARG 27 Cb 0.73 -0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.28 1jhb h ARG 27 CO 0.06 0.16 -0.47 -0.09 -1.51 0.00 0.00 179.97 178.12 1jhb h ARG 28 N 0.01 -1.27 -0.79 0.20 9.65 -1.42 -3.09 114.38 117.66 1jhb h ARG 28 Ca -0.00 0.09 0.18 0.00 -1.10 0.00 0.00 59.98 59.15 1jhb h ARG 28 Cb 0.28 0.29 -0.05 0.00 -1.39 0.00 0.00 29.97 29.10 1jhb h ARG 28 CO 0.02 -0.85 0.54 0.00 2.80 0.00 0.00 179.97 182.48 1jhb h ALA 29 N -1.31 2.31 0.13 2.80 0.00 -1.34 0.46 119.26 122.32 1jhb h ALA 29 Ca -0.13 -0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.79 1jhb h ALA 29 Cb 1.01 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.75 1jhb h ALA 29 CO 0.22 -0.54 -0.37 1.96 0.00 0.00 0.00 179.25 180.53 1jhb h GLN 30 N 0.29 -0.59 -0.13 0.00 7.50 -1.28 0.76 115.11 121.67 1jhb h GLN 30 Ca 0.39 0.04 -0.20 0.00 0.50 0.00 0.00 58.65 59.39 1jhb h GLN 30 Cb 1.10 0.13 0.01 0.00 0.05 0.00 0.00 27.48 28.77 1jhb h GLN 30 CO -0.10 -0.39 -0.68 0.93 -1.50 0.00 0.00 178.83 177.09 1jhb h GLU 31 N -0.61 0.70 -0.10 1.46 5.08 -0.92 0.18 114.58 120.37 1jhb h GLU 31 Ca 0.02 -0.57 0.04 0.00 -1.00 0.00 0.00 59.36 57.85 1jhb h GLU 31 Cb 0.63 0.12 -0.06 0.00 0.50 0.00 0.00 28.75 29.94 1jhb h GLU 31 CO -0.21 1.18 -0.43 0.82 -1.00 0.00 0.00 179.01 179.37 1jhb h ILE 32 N 0.39 0.13 0.00 3.13 2.04 -1.06 -1.03 117.51 121.11 1jhb h ILE 32 Ca -0.05 0.00 -0.18 0.00 1.00 0.00 0.00 64.86 65.63 1jhb h ILE 32 Cb 1.32 0.13 0.01 0.00 -0.74 0.00 0.00 36.82 37.54 1jhb h ILE 32 CO 0.14 0.00 -0.71 -0.07 0.00 0.00 0.00 178.15 177.51 1jhb h LEU 33 N -0.52 0.62 -2.09 1.44 3.38 -0.77 -3.19 115.31 114.18 1jhb h LEU 33 Ca 0.07 -0.76 -0.00 0.00 0.09 0.00 0.00 57.88 57.27 1jhb h LEU 33 Cb 0.64 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.20 1jhb h LEU 33 CO -0.38 1.30 -0.02 0.77 0.09 0.00 0.00 178.44 180.19 1jhb h SER 34 N 0.01 0.00 1.23 -0.43 4.64 -0.60 -2.06 113.55 116.34 1jhb h SER 34 Ca -0.09 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.21 1jhb h SER 34 Cb 1.41 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.50 1jhb h SER 34 CO 0.14 0.02 -0.12 1.56 -0.87 0.00 0.00 176.83 177.56 1jhb h GLN 35 N 0.00 0.00 -6.82 4.77 4.20 -1.17 -3.43 115.11 112.66 1jhb h GLN 35 Ca -0.00 0.00 -0.48 0.00 0.06 0.00 0.00 58.65 58.23 1jhb h GLN 35 Cb 0.30 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.06 1jhb h GLN 35 CO 0.00 0.12 0.35 -0.51 -0.67 0.00 0.00 178.83 178.12 1jhb s LEU 36 N -6.42 4.49 0.12 1.46 1.43 -0.78 -5.02 118.68 113.96 1jhb s LEU 36 Ca 0.02 1.90 -0.31 0.00 -1.03 0.00 0.00 54.13 54.72 1jhb s LEU 36 Cb 0.08 -3.82 -0.09 0.00 0.03 0.00 0.00 46.19 42.39 1jhb s LEU 36 CO 0.62 0.03 1.61 -2.16 0.23 0.00 0.00 176.35 176.68 1jhb s PRO 37 N -1.64 4.21 0.06 1.29 0.04 -1.26 -5.01 135.00 132.70 1jhb s PRO 37 Ca 0.46 2.34 -0.08 0.00 0.04 0.00 0.00 61.00 63.76 1jhb s PRO 37 Cb -0.22 -3.38 -0.00 0.00 0.04 0.00 0.00 34.50 30.94 1jhb s PRO 37 CO 0.28 -0.67 0.18 0.42 0.04 0.00 0.00 177.00 177.25 1jhb s ILE 38 N 1.89 0.13 0.16 0.56 1.09 -1.26 -3.90 121.20 119.86 1jhb s ILE 38 Ca 0.72 -1.09 -0.31 0.00 -1.10 0.00 0.00 60.65 58.87 1jhb s ILE 38 Cb -0.42 -1.15 -0.11 0.00 -1.06 0.00 0.00 42.46 39.73 1jhb s ILE 38 CO 0.32 -0.60 1.72 -0.54 -0.10 0.00 0.00 174.94 175.73 1jhb s LYS 39 N -3.27 4.15 0.09 2.79 -0.14 0.11 -4.84 119.74 118.63 1jhb s LYS 39 Ca 0.00 2.52 -0.31 0.00 -1.36 0.00 0.00 55.97 56.83 1jhb s LYS 39 Cb 0.02 -3.30 -0.09 0.00 -1.68 0.00 0.00 37.83 32.78 1jhb s LYS 39 CO -0.08 -0.75 1.64 -1.14 -0.76 0.00 0.00 175.35 174.27 1jhb s GLN 40 N 1.80 4.20 0.00 1.68 2.00 -1.26 -1.28 119.66 126.80 1jhb s GLN 40 Ca 0.76 2.35 0.00 0.00 -2.00 0.00 0.00 55.36 56.47 1jhb s GLN 40 Cb -0.46 -3.49 0.00 0.00 0.80 0.00 0.00 33.01 29.85 1jhb s GLN 40 CO 0.33 -0.71 0.00 0.41 -0.50 0.00 0.00 175.29 174.82 1jhb n GLY 41 N 3.95 0.75 0.20 2.59 0.00 -1.26 -4.91 105.19 106.51 1jhb n GLY 41 Ca 0.15 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.03 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 0.72 -8.31 0.99 3.38 -1.55 -3.43 115.31 107.11 1jhb h LEU 42 Ca 0.00 -0.48 -0.58 0.00 0.09 0.00 0.00 57.88 56.90 1jhb h LEU 42 Cb 0.00 -0.21 -0.11 0.00 0.09 0.00 0.00 40.66 40.43 1jhb h LEU 42 CO 0.00 1.26 0.82 -0.22 0.09 0.00 0.00 178.44 180.39 1jhb s LEU 43 N -8.17 3.72 -0.32 1.67 1.98 -1.26 -0.36 118.68 115.94 1jhb s LEU 43 Ca -0.08 -0.70 0.03 0.00 -2.89 0.00 0.00 54.13 50.49 1jhb s LEU 43 Cb 0.09 -2.50 0.09 0.00 0.66 0.00 0.00 46.19 44.54 1jhb s LEU 43 CO 0.88 -1.66 0.04 -0.70 -1.89 0.00 0.00 176.35 173.02 1jhb s GLU 44 N 4.97 1.44 -0.87 1.98 2.12 0.05 -5.01 118.70 123.39 1jhb s GLU 44 Ca 0.29 -1.66 -0.22 0.00 0.36 0.00 0.00 54.97 53.74 1jhb s GLU 44 Cb -0.12 -2.96 0.07 0.00 0.26 0.00 0.00 34.13 31.38 1jhb s GLU 44 CO 0.13 -0.89 1.22 -0.06 -0.54 0.00 0.00 175.26 175.12 1jhb s PHE 45 N 1.05 2.69 -0.40 5.30 0.08 -1.26 -0.62 117.98 124.82 1jhb s PHE 45 Ca 0.08 -0.81 -0.22 0.00 0.12 0.00 0.00 56.93 56.10 1jhb s PHE 45 Cb -0.19 -4.48 0.02 0.00 -0.57 0.00 0.00 43.02 37.80 1jhb s PHE 45 CO -0.10 -1.77 0.72 0.08 -0.10 0.00 0.00 175.22 174.05 1jhb s VAL 46 N 4.23 4.77 0.01 -0.44 1.01 0.77 -4.88 120.40 125.86 1jhb s VAL 46 Ca 0.35 0.50 -0.30 0.00 0.00 0.00 0.00 61.98 62.53 1jhb s VAL 46 Cb -0.06 -4.21 -0.07 0.00 0.00 0.00 0.00 36.38 32.03 1jhb s VAL 46 CO -0.01 -0.52 1.77 -0.62 0.00 0.00 0.00 175.10 175.71 1jhb s ASP 47 N 1.95 6.57 0.28 3.32 -1.08 -1.26 -0.82 116.67 125.63 1jhb s ASP 47 Ca 0.27 2.47 0.21 0.00 -0.52 0.00 0.00 52.55 54.98 1jhb s ASP 47 Cb -0.13 -2.54 0.11 0.00 -1.46 0.00 0.00 42.92 38.90 1jhb s ASP 47 CO 0.19 -0.97 1.27 0.16 0.52 0.00 0.00 175.17 176.34 1jhb h ILE 48 N 5.39 0.17 -0.01 4.11 3.07 -0.97 -3.33 117.51 125.95 1jhb h ILE 48 Ca -0.44 -1.28 0.00 0.00 1.55 0.00 0.00 64.86 64.69 1jhb h ILE 48 Cb 1.21 1.86 0.00 0.00 -0.27 0.00 0.00 36.82 39.62 1jhb h ILE 48 CO 0.94 0.10 -0.19 1.07 -1.05 0.00 0.00 178.15 179.02 1jhb n THR 49 N -2.92 0.00 -0.39 0.16 5.66 -1.26 -2.27 114.28 113.26 1jhb n THR 49 Ca 0.01 -0.16 -0.02 0.00 -3.05 0.00 0.00 64.05 60.82 1jhb n THR 49 Cb 0.60 0.42 0.02 0.00 -1.55 0.00 0.00 70.33 69.82 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jhb h ALA 50 N 3.85 0.07 0.00 1.79 0.00 -1.94 -3.43 119.26 119.61 1jhb h ALA 50 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1jhb h ALA 50 Cb 0.50 1.06 0.00 0.00 0.00 0.00 0.00 17.79 19.35 1jhb h ALA 50 CO 0.00 -0.67 0.00 -2.37 0.00 0.00 0.00 179.25 176.21 1jhb n THR 51 N -5.45 0.00 -0.18 0.00 5.66 -1.26 -5.06 114.28 108.00 1jhb n THR 51 Ca 0.09 0.00 -0.01 0.00 -3.05 0.00 0.00 64.05 61.08 1jhb n THR 51 Cb 0.38 0.00 0.09 0.00 -1.55 0.00 0.00 70.33 69.25 1jhb n THR 51 CO 0.00 0.00 0.00 0.78 -3.05 0.00 0.00 175.07 172.80 1jhb h ASN 52 N 0.00 0.07 0.00 1.09 4.21 -1.82 -3.46 115.58 115.67 1jhb h ASN 52 Ca 0.00 0.09 0.00 0.00 1.21 0.00 0.00 56.30 57.60 1jhb h ASN 52 Cb 0.00 0.11 0.00 0.00 -1.12 0.00 0.00 38.32 37.31 1jhb h ASN 52 CO 0.00 0.06 0.00 1.41 -1.29 0.00 0.00 177.43 177.61 1jhb n HIS 53 N -5.08 0.00 -0.25 1.19 8.25 -1.26 -5.04 115.22 113.03 1jhb n HIS 53 Ca 0.07 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.46 1jhb n HIS 53 Cb 0.27 0.00 -0.06 0.00 1.12 0.00 0.00 29.99 31.32 1jhb n HIS 53 CO 0.00 0.00 0.00 -2.37 0.64 0.00 0.00 176.34 174.61 1jhb n THR 54 N 0.00 -0.41 -0.29 1.59 5.66 -0.96 -1.32 114.28 118.55 1jhb n THR 54 Ca 0.00 1.83 0.04 0.00 -3.05 0.00 0.00 64.05 62.88 1jhb n THR 54 Cb 0.00 -2.30 0.13 0.00 -1.55 0.00 0.00 70.33 66.60 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 -0.68 -0.35 1.09 -1.24 -1.98 0.47 115.58 112.90 1jhb h ASN 55 Ca 0.10 0.24 -0.08 0.00 0.71 0.00 0.00 56.30 57.26 1jhb h ASN 55 Cb 0.25 0.48 -0.01 0.00 0.73 0.00 0.00 38.32 39.77 1jhb h ASN 55 CO -0.56 -0.26 -0.11 -0.08 -1.29 0.00 0.00 177.43 175.13 1jhb h GLU 56 N 0.02 0.68 -0.14 6.67 4.22 -1.88 -2.63 114.58 121.52 1jhb h GLU 56 Ca 0.41 -0.27 -0.03 0.00 0.08 0.00 0.00 59.36 59.55 1jhb h GLU 56 Cb 0.67 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.88 1jhb h GLU 56 CO -0.82 0.86 -0.06 0.82 -2.18 0.00 0.00 179.01 177.63 1jhb h ILE 57 N 0.47 1.13 0.23 2.32 2.04 0.35 0.72 117.51 124.77 1jhb h ILE 57 Ca 0.08 -0.54 -0.01 0.00 1.00 0.00 0.00 64.86 65.39 1jhb h ILE 57 Cb 0.62 1.09 0.00 0.00 -0.74 0.00 0.00 36.82 37.79 1jhb h ILE 57 CO 0.04 0.17 -0.11 1.56 0.00 0.00 0.00 178.15 179.81 1jhb h GLN 58 N 0.21 -0.30 -0.05 2.37 1.08 -0.07 0.12 115.11 118.47 1jhb h GLN 58 Ca 0.05 0.02 0.04 0.00 -1.45 0.00 0.00 58.65 57.31 1jhb h GLN 58 Cb 0.24 0.07 -0.06 0.00 -0.05 0.00 0.00 27.48 27.68 1jhb h GLN 58 CO 0.01 0.07 -0.35 0.22 -0.95 0.00 0.00 178.83 177.83 1jhb h ASP 59 N -0.78 -1.07 0.00 1.46 3.58 -1.09 -0.11 116.42 118.41 1jhb h ASP 59 Ca -0.03 0.14 0.00 0.00 0.42 0.00 0.00 57.03 57.56 1jhb h ASP 59 Cb 0.51 0.43 0.00 0.00 1.72 0.00 0.00 39.33 41.99 1jhb h ASP 59 CO 0.05 -0.40 0.00 0.00 -2.88 0.00 0.00 179.24 176.02 1jhb n TYR 60 N -5.42 0.00 -0.01 0.28 9.36 0.21 -1.52 117.16 120.06 1jhb n TYR 60 Ca -0.04 0.00 -0.18 0.00 3.32 0.00 0.00 57.90 60.99 1jhb n TYR 60 Cb 0.34 0.00 -0.14 0.00 -0.63 0.00 0.00 39.34 38.91 1jhb n TYR 60 CO 0.00 0.00 0.00 1.28 0.22 0.00 0.00 176.86 178.36 1jhb n LEU 61 N -0.77 2.24 -0.17 2.98 4.77 0.42 -0.38 117.00 126.11 1jhb n LEU 61 Ca 0.12 0.21 -0.02 0.00 -0.03 0.00 0.00 56.01 56.29 1jhb n LEU 61 Cb 0.06 -0.80 0.04 0.00 -2.33 0.00 0.00 43.42 40.39 1jhb n LEU 61 CO 0.09 0.76 0.77 -0.61 -1.33 0.00 0.00 177.39 177.07 1jhb h GLN 62 N 0.05 0.01 0.42 3.23 4.15 -0.28 -0.09 115.11 122.61 1jhb h GLN 62 Ca -0.41 -0.00 -0.02 0.00 0.77 0.00 0.00 58.65 58.98 1jhb h GLN 62 Cb 2.03 -0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.72 1jhb h GLN 62 CO 0.07 0.01 -0.20 0.37 -1.93 0.00 0.00 178.83 177.15 1jhb h GLN 63 N 0.01 -0.55 0.00 1.69 -0.00 -1.45 -0.42 115.11 114.39 1jhb h GLN 63 Ca 0.25 0.04 -0.02 0.00 -0.00 0.00 0.00 58.65 58.92 1jhb h GLN 63 Cb 0.39 0.12 -0.00 0.00 0.00 0.00 0.00 27.48 27.99 1jhb h GLN 63 CO -0.52 -0.25 -0.09 1.25 0.00 0.00 0.00 178.83 179.21 1jhb h LEU 64 N -1.01 0.00 0.00 -2.39 5.85 -1.24 -3.19 115.31 113.33 1jhb h LEU 64 Ca -0.06 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.66 1jhb h LEU 64 Cb 0.55 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.58 1jhb h LEU 64 CO 0.10 0.09 -0.50 0.35 -0.34 0.00 0.00 178.44 178.14 1jhb n THR 65 N -3.53 0.00 0.00 1.05 -2.24 -0.08 -5.02 114.28 104.46 1jhb n THR 65 Ca -0.02 -0.09 0.00 0.00 -2.27 0.00 0.00 64.05 61.67 1jhb n THR 65 Cb 0.23 0.52 0.00 0.00 -2.10 0.00 0.00 70.33 68.97 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 1.42 0.43 3.43 3.38 0.00 -0.18 -5.01 105.19 108.65 1jhb n GLY 66 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.00 -1.56 -0.04 4.61 0.00 -1.13 -4.94 121.76 116.70 1jhb s ALA 67 Ca 0.00 0.58 0.14 0.00 0.00 0.00 0.00 51.96 52.69 1jhb s ALA 67 Cb 0.00 0.71 -0.22 0.00 0.00 0.00 0.00 23.12 23.61 1jhb s ALA 67 CO 0.00 -0.68 0.27 2.89 0.00 0.00 0.00 175.76 178.24 1jhb n ARG 68 N -0.12 0.72 -1.68 0.00 0.00 -1.26 -3.12 116.66 111.20 1jhb n ARG 68 Ca -0.17 -0.11 -0.45 0.00 -0.00 0.00 0.00 57.85 57.12 1jhb n ARG 68 Cb 0.63 -1.36 -0.03 0.00 -0.00 0.00 0.00 32.46 31.71 1jhb n ARG 68 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.63 177.88 1jhb n THR 69 N -2.12 0.71 -3.56 8.89 -2.24 -1.26 -4.79 114.28 109.91 1jhb n THR 69 Ca -0.07 -0.18 -0.29 0.00 -2.27 0.00 0.00 64.05 61.25 1jhb n THR 69 Cb 0.51 -1.54 -0.03 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 0.20 5.13 0.57 2.28 -7.23 -1.26 -3.85 120.40 116.23 1jhb s VAL 70 Ca 0.70 -0.13 -0.21 0.00 -1.81 0.00 0.00 61.98 60.53 1jhb s VAL 70 Cb -0.64 -3.71 -0.04 0.00 0.56 0.00 0.00 36.38 32.55 1jhb s VAL 70 CO 0.46 -0.19 1.35 -2.16 -0.31 0.00 0.00 175.10 174.25 1jhb s PRO 71 N -3.29 2.99 -0.28 4.82 0.04 -1.26 -4.77 135.00 133.24 1jhb s PRO 71 Ca 0.41 2.21 -0.00 0.00 0.04 0.00 0.00 61.00 63.66 1jhb s PRO 71 Cb -0.11 -2.16 0.09 0.00 0.04 0.00 0.00 34.50 32.36 1jhb s PRO 71 CO 0.28 -1.30 0.06 0.50 0.04 0.00 0.00 177.00 176.59 1jhb s ARG 72 N -3.02 0.90 -0.17 4.56 3.52 -0.26 -3.72 118.95 120.76 1jhb s ARG 72 Ca 0.74 -1.02 -0.23 0.00 -0.13 0.00 0.00 55.73 55.09 1jhb s ARG 72 Cb -0.40 -2.20 -0.02 0.00 -1.56 0.00 0.00 34.95 30.77 1jhb s ARG 72 CO 0.46 -0.87 0.71 0.08 -0.81 0.00 0.00 175.30 174.87 1jhb s VAL 73 N 1.56 4.97 -0.44 7.11 1.01 -0.83 -1.61 120.40 132.18 1jhb s VAL 73 Ca 0.06 1.38 -0.12 0.00 0.00 0.00 0.00 61.98 63.30 1jhb s VAL 73 Cb -0.18 -4.03 0.07 0.00 0.00 0.00 0.00 36.38 32.25 1jhb s VAL 73 CO -0.18 0.10 0.32 -0.36 0.00 0.00 0.00 175.10 174.98 1jhb s PHE 74 N 1.84 3.29 -0.32 5.22 0.08 0.46 -1.01 117.98 127.54 1jhb s PHE 74 Ca 0.33 -1.20 -0.26 0.00 0.12 0.00 0.00 56.93 55.93 1jhb s PHE 74 Cb -0.16 -3.01 0.01 0.00 -0.57 0.00 0.00 43.02 39.29 1jhb s PHE 74 CO 0.12 -0.80 0.91 0.42 -0.10 0.00 0.00 175.22 175.76 1jhb s ILE 75 N 1.54 4.67 -0.84 0.64 1.09 -0.40 -1.37 121.20 126.53 1jhb s ILE 75 Ca 0.03 1.38 -0.01 0.00 -1.10 0.00 0.00 60.65 60.95 1jhb s ILE 75 Cb -0.23 -4.26 0.00 0.00 -1.06 0.00 0.00 42.46 36.90 1jhb s ILE 75 CO 0.05 -0.36 0.61 0.61 -0.10 0.00 0.00 174.94 175.74 1jhb n GLY 76 N 4.10 -1.30 1.71 6.18 0.00 0.34 -0.98 105.19 115.23 1jhb n GLY 76 Ca 0.07 0.59 -0.08 0.00 0.00 0.00 0.00 46.02 46.61 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 -2.67 -1.35 -4.10 1.61 4.81 -0.93 -4.42 118.16 111.11 1jhb n LYS 77 Ca -0.30 0.44 -0.34 0.00 -0.87 0.00 0.00 58.31 57.25 1jhb n LYS 77 Cb 0.68 -4.64 -0.15 0.00 0.02 0.00 0.00 35.03 30.94 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 -1.70 3.59 -0.60 3.14 -1.08 -0.15 -5.00 116.67 114.87 1jhb s ASP 78 Ca 0.00 -0.54 -0.25 0.00 -0.52 0.00 0.00 52.55 51.24 1jhb s ASP 78 Cb 0.00 -1.58 0.04 0.00 -1.46 0.00 0.00 42.92 39.92 1jhb s ASP 78 CO 0.00 0.00 1.06 0.00 0.52 0.00 0.00 175.17 176.75 1jhb n ILE 80 N 6.31 0.00 0.00 0.00 -6.64 -0.18 -4.97 119.36 113.88 1jhb n ILE 80 Ca 0.03 -0.01 0.00 0.00 -1.77 0.00 0.00 62.75 61.00 1jhb n ILE 80 Cb 0.48 -0.20 0.00 0.00 -1.44 0.00 0.00 39.64 38.48 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 1.45 0.82 0.00 3.28 0.00 -1.25 -4.73 105.19 104.76 1jhb n GLY 81 Ca 0.08 -2.00 0.00 0.00 0.00 0.00 0.00 46.02 44.10 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 1.19 0.23 -0.02 0.00 -1.26 -1.96 105.19 103.36 1jhb n GLY 82 Ca 0.00 -1.95 -0.12 0.00 0.00 0.00 0.00 46.02 43.95 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 0.53 0.63 -0.01 0.00 0.02 -1.96 -0.94 113.55 111.82 1jhb h SER 84 Ca 0.00 -0.25 -0.00 0.00 -0.84 0.00 0.00 61.79 60.70 1jhb h SER 84 Cb 1.16 -0.17 -0.00 0.00 0.14 0.00 0.00 62.40 63.52 1jhb h SER 84 CO 0.12 0.90 -0.01 0.44 -1.14 0.00 0.00 176.83 177.14 1jhb h ASP 85 N 0.52 0.02 -0.75 3.07 3.32 -1.89 -3.28 116.42 117.43 1jhb h ASP 85 Ca 0.06 -0.42 0.14 0.00 0.02 0.00 0.00 57.03 56.84 1jhb h ASP 85 Cb 0.80 -0.01 -0.09 0.00 0.22 0.00 0.00 39.33 40.24 1jhb h ASP 85 CO 0.07 0.44 0.30 0.25 -1.72 0.00 0.00 179.24 178.57 1jhb h LEU 86 N -0.39 0.29 -0.61 1.55 5.85 -0.47 0.30 115.31 121.83 1jhb h LEU 86 Ca 0.00 0.11 0.06 0.00 0.84 0.00 0.00 57.88 58.89 1jhb h LEU 86 Cb 0.43 0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.48 1jhb h LEU 86 CO 0.00 0.11 0.31 0.58 -0.34 0.00 0.00 178.44 179.10 1jhb h VAL 87 N 0.45 0.92 -0.09 1.05 2.07 -1.26 -0.52 116.25 118.87 1jhb h VAL 87 Ca 0.41 -0.20 -0.01 0.00 0.82 0.00 0.00 66.70 67.73 1jhb h VAL 87 Cb 0.62 0.30 -0.00 0.00 -1.52 0.00 0.00 31.29 30.68 1jhb h VAL 87 CO -0.40 0.10 0.03 0.28 0.02 0.00 0.00 177.57 177.61 1jhb h SER 88 N 0.57 0.13 -0.80 0.57 0.02 -1.01 0.11 113.55 113.15 1jhb h SER 88 Ca 0.28 -0.20 0.04 0.00 -0.84 0.00 0.00 61.79 61.07 1jhb h SER 88 Cb 0.22 -0.03 -0.05 0.00 0.14 0.00 0.00 62.40 62.68 1jhb h SER 88 CO -0.20 0.30 0.50 -0.07 -1.14 0.00 0.00 176.83 176.21 1jhb h LEU 89 N -0.04 0.81 0.55 5.07 4.07 -1.13 0.19 115.31 124.83 1jhb h LEU 89 Ca 0.03 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 57.97 1jhb h LEU 89 Cb 0.21 -0.17 0.01 0.00 1.08 0.00 0.00 40.66 41.79 1jhb h LEU 89 CO -0.00 0.54 -0.27 -0.61 -1.08 0.00 0.00 178.44 177.03 1jhb h GLN 90 N 0.95 -0.72 0.10 1.13 -0.00 -0.54 0.23 115.11 116.26 1jhb h GLN 90 Ca 0.33 0.05 -0.01 0.00 -0.00 0.00 0.00 58.65 59.02 1jhb h GLN 90 Cb 0.07 0.16 0.00 0.00 0.00 0.00 0.00 27.48 27.71 1jhb h GLN 90 CO -0.13 -0.41 -0.05 0.37 0.00 0.00 0.00 178.83 178.60 1jhb h GLN 91 N -0.95 -0.13 0.00 1.69 -0.00 -0.54 -2.10 115.11 113.08 1jhb h GLN 91 Ca -0.08 0.01 0.00 0.00 -0.00 0.00 0.00 58.65 58.58 1jhb h GLN 91 Cb 0.64 0.03 0.00 0.00 0.00 0.00 0.00 27.48 28.15 1jhb h GLN 91 CO 0.13 0.19 0.00 0.45 0.00 0.00 0.00 178.83 179.60 1jhb n SER 92 N -5.00 0.00 -0.24 -0.69 2.88 0.65 -4.91 113.62 106.31 1jhb n SER 92 Ca -0.09 0.20 -0.03 0.00 -1.33 0.00 0.00 58.87 57.63 1jhb n SER 92 Cb 0.21 -0.36 -0.01 0.00 -0.75 0.00 0.00 64.21 63.29 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 0.20 0.59 0.29 0.46 0.00 -0.34 -4.89 105.19 101.50 1jhb n GLY 93 Ca 0.07 -0.28 0.03 0.00 0.00 0.00 0.00 46.02 45.84 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 0.37 0.47 -0.74 1.61 4.57 -0.86 -3.05 114.58 116.95 1jhb h GLU 94 Ca -0.06 -0.05 -0.02 0.00 -1.18 0.00 0.00 59.36 58.05 1jhb h GLU 94 Cb 0.42 -0.10 -0.04 0.00 -0.16 0.00 0.00 28.75 28.88 1jhb h GLU 94 CO 0.09 0.37 0.39 1.25 -1.18 0.00 0.00 179.01 179.93 1jhb h LEU 95 N 0.48 0.93 -0.79 1.64 6.46 -1.42 -2.07 115.31 120.54 1jhb h LEU 95 Ca 0.12 -0.08 -0.09 0.00 -0.12 0.00 0.00 57.88 57.71 1jhb h LEU 95 Cb 0.04 -0.24 -0.02 0.00 -0.73 0.00 0.00 40.66 39.72 1jhb h LEU 95 CO -0.02 0.76 -0.08 -0.07 -0.62 0.00 0.00 178.44 178.42 1jhb h LEU 96 N 1.04 0.82 -0.10 2.25 -0.00 -1.77 0.16 115.31 117.73 1jhb h LEU 96 Ca 0.26 -0.24 -0.01 0.00 -0.00 0.00 0.00 57.88 57.89 1jhb h LEU 96 Cb 0.05 -0.22 -0.00 0.00 -0.00 0.00 0.00 40.66 40.48 1jhb h LEU 96 CO -0.04 0.93 0.01 0.74 -0.00 0.00 0.00 178.44 180.09 1jhb h THR 97 N 0.76 1.22 -0.31 0.22 2.02 -1.55 -0.84 112.91 114.43 1jhb h THR 97 Ca 0.13 -0.69 0.07 0.00 0.77 0.00 0.00 66.41 66.69 1jhb h THR 97 Cb 0.57 1.50 -0.07 0.00 -1.74 0.00 0.00 68.15 68.41 1jhb h THR 97 CO 0.03 0.20 -0.12 0.03 0.37 0.00 0.00 175.52 176.03 1jhb h ARG 98 N -0.08 -0.06 -0.18 6.66 2.47 -0.87 0.11 114.38 122.43 1jhb h ARG 98 Ca 0.03 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.75 1jhb h ARG 98 Cb 0.30 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.62 1jhb h ARG 98 CO 0.00 -0.04 0.12 -0.07 0.56 0.00 0.00 179.97 180.54 1jhb h LEU 99 N -0.06 0.21 -1.35 3.04 3.38 -0.72 -2.82 115.31 116.99 1jhb h LEU 99 Ca 0.16 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.10 1jhb h LEU 99 Cb 0.31 -0.05 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 1jhb h LEU 99 CO -0.36 0.16 0.22 0.11 0.09 0.00 0.00 178.44 178.66 1jhb h LYS 100 N 0.24 0.66 -0.70 1.13 1.57 -0.20 -1.54 116.57 117.73 1jhb h LYS 100 Ca 0.07 -0.08 0.16 0.00 -1.87 0.00 0.00 60.65 58.93 1jhb h LYS 100 Cb -0.02 -0.13 -0.04 0.00 0.08 0.00 0.00 32.23 32.12 1jhb h LYS 100 CO -0.01 0.52 0.48 0.37 -0.57 0.00 0.00 179.45 180.24 1jhb h GLN 101 N 0.66 0.23 -0.41 3.15 4.15 -0.55 -1.83 115.11 120.51 1jhb h GLN 101 Ca 0.17 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.57 1jhb h GLN 101 Cb 0.08 -0.05 0.00 0.00 0.21 0.00 0.00 27.48 27.72 1jhb h GLN 101 CO -0.02 0.15 0.00 0.44 -1.93 0.00 0.00 178.83 177.47 1jhb n ILE 102 N -4.43 0.55 -2.36 2.39 -6.64 -0.61 -4.97 119.36 103.29 1jhb n ILE 102 Ca 0.13 -0.77 0.00 0.00 -1.77 0.00 0.00 62.75 60.34 1jhb n ILE 102 Cb 0.61 0.94 0.00 0.00 -1.44 0.00 0.00 39.64 39.75 1jhb n ILE 102 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 1jhb n GLY 103 N 1.45 0.93 0.00 3.28 0.00 -0.69 -4.39 105.19 105.78 1jhb n GLY 103 Ca 0.19 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.31 0.00 0.20 4.61 0.00 -1.02 -4.64 120.51 117.34 1jhb n ALA 104 Ca 0.00 -0.03 0.18 0.00 0.00 0.00 0.00 53.44 53.59 1jhb n ALA 104 Cb 0.48 0.00 0.77 0.00 0.00 0.00 0.00 19.45 20.70 1jhb n ALA 104 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1jhb h LEU 105 N 0.00 0.00 0.00 0.00 4.07 -1.79 0.31 115.31 117.90 1jhb h LEU 105 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1jhb h LEU 105 Cb 0.00 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.74 1jhb h LEU 105 CO 0.00 0.00 0.00 1.67 -1.08 0.00 0.00 178.44 179.03