#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 0.00 0.01 0.00 7.27 -1.26 -1.70 117.38 121.70 1jhb n GLN 3 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1jhb n GLN 3 Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 1jhb n GLN 3 CO 0.00 0.00 0.00 -1.91 0.07 0.00 0.00 177.06 175.22 1jhb n GLU 4 N 0.00 0.00 0.29 3.69 2.13 -1.26 -4.54 120.64 120.95 1jhb n GLU 4 Ca 0.00 0.00 0.15 0.00 0.66 0.00 0.00 57.16 57.97 1jhb n GLU 4 Cb 0.00 0.00 0.90 0.00 0.27 0.00 0.00 31.44 32.61 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 0.00 0.00 4.31 3.04 -1.98 0.78 116.94 123.10 1jhb h PHE 5 Ca 0.00 0.00 -0.07 0.00 3.98 0.00 0.00 57.97 61.88 1jhb h PHE 5 Cb 0.00 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 38.50 1jhb h PHE 5 CO 0.00 0.01 -1.24 0.28 -2.02 0.00 0.00 178.31 175.33 1jhb n VAL 6 N -3.86 1.50 0.32 1.41 0.31 -1.08 -4.47 118.33 112.47 1jhb n VAL 6 Ca -0.03 0.06 0.16 0.00 -0.01 0.00 0.00 64.34 64.51 1jhb n VAL 6 Cb 0.09 -2.27 0.67 0.00 -0.91 0.00 0.00 33.84 31.42 1jhb n VAL 6 CO 0.00 0.00 0.00 0.78 -1.32 0.00 0.00 176.83 176.29 1jhb h ASN 7 N -1.00 0.00 0.00 4.52 4.21 -0.92 -0.91 115.58 121.48 1jhb h ASN 7 Ca -0.11 0.00 -0.21 0.00 1.21 0.00 0.00 56.30 57.18 1jhb h ASN 7 Cb 1.10 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 38.25 1jhb h ASN 7 CO -0.07 0.00 -2.13 0.00 -1.29 0.00 0.00 177.43 173.94 1jhb h LYS 9 N 0.00 0.50 -6.98 0.00 6.56 -0.84 -3.43 116.57 112.38 1jhb h LYS 9 Ca -0.32 -0.11 -0.53 0.00 -1.06 0.00 0.00 60.65 58.63 1jhb h LYS 9 Cb 1.69 -0.07 0.10 0.00 -0.57 0.00 0.00 32.23 33.38 1jhb h LYS 9 CO 0.02 0.54 0.62 0.42 -2.06 0.00 0.00 179.45 178.99 1jhb s ILE 10 N -5.38 2.46 -0.00 1.86 1.01 -0.96 -4.93 121.20 115.25 1jhb s ILE 10 Ca -0.13 0.39 0.02 0.00 0.00 0.00 0.00 60.65 60.93 1jhb s ILE 10 Cb 0.09 -3.22 -0.01 0.00 0.01 0.00 0.00 42.46 39.33 1jhb s ILE 10 CO 0.74 0.04 -0.07 -1.10 0.00 0.00 0.00 174.94 174.55 1jhb s GLN 11 N -2.45 0.56 -0.93 2.79 1.11 -1.26 -4.97 119.66 114.51 1jhb s GLN 11 Ca 0.61 -0.27 -0.24 0.00 0.01 0.00 0.00 55.36 55.47 1jhb s GLN 11 Cb -0.39 -0.54 -0.03 0.00 -1.01 0.00 0.00 33.01 31.05 1jhb s GLN 11 CO 0.49 0.15 1.85 -1.25 0.01 0.00 0.00 175.29 176.53 1jhb s PRO 12 N -0.21 2.77 0.00 2.91 0.04 -1.26 -1.95 135.00 137.29 1jhb s PRO 12 Ca 0.02 -0.47 0.00 0.00 0.04 0.00 0.00 61.00 60.60 1jhb s PRO 12 Cb -0.03 -5.13 0.00 0.00 0.04 0.00 0.00 34.50 29.39 1jhb s PRO 12 CO -0.00 -3.14 0.00 0.41 0.04 0.00 0.00 177.00 174.31 1jhb n GLY 13 N 6.85 1.26 3.34 0.56 0.00 -1.26 -4.99 105.19 110.95 1jhb n GLY 13 Ca 0.39 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.23 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 0.00 1.31 -0.83 1.61 2.20 -0.82 -4.90 119.74 118.31 1jhb s LYS 14 Ca 0.00 -1.62 -0.01 0.00 -0.36 0.00 0.00 55.97 53.99 1jhb s LYS 14 Cb 0.00 -0.90 0.21 0.00 -1.51 0.00 0.00 37.83 35.63 1jhb s LYS 14 CO 0.00 0.07 0.70 0.08 -0.36 0.00 0.00 175.35 175.83 1jhb s VAL 15 N -3.16 4.06 -0.05 4.02 1.01 0.39 -1.08 120.40 125.58 1jhb s VAL 15 Ca 0.24 -3.84 -0.17 0.00 0.00 0.00 0.00 61.98 58.21 1jhb s VAL 15 Cb 0.02 -3.55 -0.05 0.00 0.00 0.00 0.00 36.38 32.81 1jhb s VAL 15 CO 0.07 -1.05 0.45 -0.69 0.00 0.00 0.00 175.10 173.87 1jhb s VAL 16 N -1.23 5.09 -0.18 2.92 1.01 -0.77 -1.01 120.40 126.23 1jhb s VAL 16 Ca 0.26 0.91 -0.02 0.00 0.00 0.00 0.00 61.98 63.12 1jhb s VAL 16 Cb -0.08 -3.77 0.05 0.00 0.00 0.00 0.00 36.38 32.58 1jhb s VAL 16 CO -0.12 0.45 0.02 -0.69 0.00 0.00 0.00 175.10 174.77 1jhb s VAL 17 N -0.23 0.55 -0.02 2.92 1.01 0.12 -0.66 120.40 124.09 1jhb s VAL 17 Ca 0.25 -0.48 -0.30 0.00 0.00 0.00 0.00 61.98 61.45 1jhb s VAL 17 Cb -0.16 -0.99 -0.03 0.00 0.00 0.00 0.00 36.38 35.20 1jhb s VAL 17 CO 0.12 -0.12 1.05 -0.36 0.00 0.00 0.00 175.10 175.78 1jhb s PHE 18 N 1.86 3.53 0.35 5.22 0.08 -0.40 -0.29 117.98 128.32 1jhb s PHE 18 Ca -0.00 1.55 0.07 0.00 0.12 0.00 0.00 56.93 58.67 1jhb s PHE 18 Cb -0.16 -3.22 -0.03 0.00 -0.57 0.00 0.00 43.02 39.04 1jhb s PHE 18 CO -0.08 -0.43 0.26 0.96 -0.10 0.00 0.00 175.22 175.83 1jhb s ILE 19 N 1.40 0.08 -0.01 0.64 -4.36 0.15 -0.68 121.20 118.42 1jhb s ILE 19 Ca 0.53 -2.00 -0.07 0.00 -0.26 0.00 0.00 60.65 58.85 1jhb s ILE 19 Cb -0.22 -2.47 0.01 0.00 1.25 0.00 0.00 42.46 41.03 1jhb s ILE 19 CO 0.25 0.00 0.15 -1.59 0.24 0.00 0.00 174.94 173.99 1jhb s LYS 20 N -3.46 0.42 0.28 0.37 -2.85 -1.26 -0.48 119.74 112.75 1jhb s LYS 20 Ca 0.38 -0.25 0.24 0.00 -1.00 0.00 0.00 55.97 55.34 1jhb s LYS 20 Cb 0.02 0.18 1.02 0.00 -2.06 0.00 0.00 37.83 36.99 1jhb s LYS 20 CO 0.26 -0.09 1.73 -0.35 0.10 0.00 0.00 175.35 176.99 1jhb n PRO 21 N 1.81 0.20 0.11 1.78 -0.04 -1.26 -2.33 135.00 135.27 1jhb n PRO 21 Ca -0.20 0.45 -0.03 0.00 -0.04 0.00 0.00 63.50 63.68 1jhb n PRO 21 Cb 0.56 -1.90 0.03 0.00 -0.04 0.00 0.00 33.50 32.15 1jhb n PRO 21 CO 0.00 0.00 0.00 1.79 -0.04 0.00 0.00 175.50 177.25 1jhb h THR 22 N 0.00 1.43 -2.94 0.52 1.35 -2.04 -3.47 112.91 107.76 1jhb h THR 22 Ca 0.00 -2.70 -0.56 0.00 -0.55 0.00 0.00 66.41 62.60 1jhb h THR 22 Cb 0.35 2.50 -0.03 0.00 -1.73 0.00 0.00 68.15 69.24 1jhb h THR 22 CO 0.00 0.74 0.86 0.00 -0.25 0.00 0.00 175.52 176.87 1jhb h PRO 24 N 8.05 0.00 0.07 0.00 0.13 -1.90 -2.25 132.00 136.11 1jhb h PRO 24 Ca -0.29 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.56 1jhb h PRO 24 Cb 1.12 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.24 1jhb h PRO 24 CO 0.94 0.00 -1.42 1.88 -0.23 0.00 0.00 178.00 179.17 1jhb h TYR 25 N 0.00 0.28 -0.72 1.56 0.05 -1.91 -3.12 116.97 113.13 1jhb h TYR 25 Ca 0.00 -0.21 -0.03 0.00 0.05 0.00 0.00 58.73 58.54 1jhb h TYR 25 Cb 0.42 -0.01 -0.03 0.00 1.01 0.00 0.00 36.73 38.12 1jhb h TYR 25 CO 0.00 1.23 0.33 0.00 -1.05 0.00 0.00 178.16 178.67 1jhb h ARG 27 N 1.01 0.65 0.51 0.00 2.43 -1.46 0.16 114.38 117.68 1jhb h ARG 27 Ca 0.24 -0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.35 1jhb h ARG 27 Cb 0.15 -0.15 0.01 0.00 -0.42 0.00 0.00 29.97 29.55 1jhb h ARG 27 CO -0.03 0.43 -0.25 -0.09 -1.51 0.00 0.00 179.97 178.53 1jhb h ARG 28 N 0.67 -0.66 -0.85 0.20 9.65 -1.38 -1.82 114.38 120.19 1jhb h ARG 28 Ca 0.42 0.05 0.15 0.00 -1.10 0.00 0.00 59.98 59.50 1jhb h ARG 28 Cb 0.52 0.15 -0.06 0.00 -1.39 0.00 0.00 29.97 29.19 1jhb h ARG 28 CO -0.31 -0.39 0.55 0.00 2.80 0.00 0.00 179.97 182.62 1jhb h ALA 29 N -0.41 1.95 -0.21 2.80 0.00 -0.31 0.16 119.26 123.24 1jhb h ALA 29 Ca -0.07 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1jhb h ALA 29 Cb 0.58 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1jhb h ALA 29 CO 0.12 -0.18 0.14 1.96 0.00 0.00 0.00 179.25 181.29 1jhb h GLN 30 N 0.58 0.28 -0.13 0.00 7.50 -0.62 0.60 115.11 123.32 1jhb h GLN 30 Ca 0.42 -0.02 -0.06 0.00 0.50 0.00 0.00 58.65 59.50 1jhb h GLN 30 Cb 0.79 -0.06 -0.00 0.00 0.05 0.00 0.00 27.48 28.25 1jhb h GLN 30 CO -0.18 0.18 -0.13 1.05 -1.50 0.00 0.00 178.83 178.26 1jhb h GLU 31 N 0.28 0.32 0.12 1.46 4.11 0.04 0.21 114.58 121.12 1jhb h GLU 31 Ca 0.08 -0.17 0.02 0.00 0.07 0.00 0.00 59.36 59.35 1jhb h GLU 31 Cb -0.03 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.18 1jhb h GLU 31 CO -0.02 0.72 -0.46 0.82 0.07 0.00 0.00 179.01 180.14 1jhb h ILE 32 N -0.06 0.10 0.01 -1.06 2.04 -0.85 0.26 117.51 117.95 1jhb h ILE 32 Ca 0.02 0.00 -0.21 0.00 1.00 0.00 0.00 64.86 65.67 1jhb h ILE 32 Cb 0.66 0.10 -0.01 0.00 -0.74 0.00 0.00 36.82 36.83 1jhb h ILE 32 CO 0.03 0.00 -0.92 -0.07 0.00 0.00 0.00 178.15 177.19 1jhb h LEU 33 N -0.69 0.31 -0.90 1.44 3.38 -0.83 -3.01 115.31 115.00 1jhb h LEU 33 Ca 0.01 -0.26 -0.10 0.00 0.09 0.00 0.00 57.88 57.63 1jhb h LEU 33 Cb 0.71 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 1jhb h LEU 33 CO -0.26 1.07 -0.24 0.28 0.09 0.00 0.00 178.44 179.38 1jhb h SER 34 N 0.12 0.54 0.66 -0.43 0.02 -0.47 -3.00 113.55 110.99 1jhb h SER 34 Ca -0.06 -0.18 0.00 0.00 -0.84 0.00 0.00 61.79 60.71 1jhb h SER 34 Cb 1.56 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 63.95 1jhb h SER 34 CO 0.14 0.77 0.00 0.00 -1.14 0.00 0.00 176.83 176.61 1jhb n GLN 35 N -4.12 0.04 -2.92 3.45 6.02 0.07 -4.61 117.38 115.30 1jhb n GLN 35 Ca -0.00 0.14 -0.40 0.00 -0.01 0.00 0.00 57.00 56.73 1jhb n GLN 35 Cb 0.41 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 30.12 1jhb n GLN 35 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1jhb s LEU 36 N -2.94 4.49 -1.35 1.08 1.43 -1.13 -4.99 118.68 115.26 1jhb s LEU 36 Ca 0.11 1.56 -0.16 0.00 -1.03 0.00 0.00 54.13 54.61 1jhb s LEU 36 Cb 0.13 -3.32 0.07 0.00 0.03 0.00 0.00 46.19 43.10 1jhb s LEU 36 CO 0.36 0.03 1.90 -0.81 0.23 0.00 0.00 176.35 178.07 1jhb n PRO 37 N 2.59 3.11 -4.00 1.29 -0.04 -1.26 -4.95 135.00 131.74 1jhb n PRO 37 Ca -0.02 -3.09 -0.29 0.00 -0.04 0.00 0.00 63.50 60.06 1jhb n PRO 37 Cb 0.50 -3.37 -0.05 0.00 -0.04 0.00 0.00 33.50 30.54 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 3.49 4.92 0.10 0.52 1.01 -1.26 -3.91 121.20 126.07 1jhb s ILE 38 Ca 0.50 -0.67 -0.36 0.00 0.00 0.00 0.00 60.65 60.12 1jhb s ILE 38 Cb 0.07 -3.42 -0.17 0.00 0.01 0.00 0.00 42.46 38.96 1jhb s ILE 38 CO 0.01 0.07 1.32 0.29 0.00 0.00 0.00 174.94 176.63 1jhb n LYS 39 N 0.16 1.15 -1.76 2.79 4.76 0.11 -4.83 118.16 120.55 1jhb n LYS 39 Ca -0.07 0.42 -0.41 0.00 -2.87 0.00 0.00 58.31 55.37 1jhb n LYS 39 Cb 0.52 -2.04 0.00 0.00 -1.84 0.00 0.00 35.03 31.67 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 2.43 2.55 -0.21 1.97 7.27 -1.26 -1.78 117.38 128.35 1jhb n GLN 40 Ca 0.18 0.89 0.00 0.00 0.07 0.00 0.00 57.00 58.14 1jhb n GLN 40 Cb 0.20 -2.61 0.00 0.00 2.41 0.00 0.00 30.24 30.24 1jhb n GLN 40 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1jhb n GLY 41 N 0.51 2.48 0.17 1.69 0.00 -1.26 -4.86 105.19 103.92 1jhb n GLY 41 Ca 0.02 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.89 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 0.67 -8.43 0.99 3.38 -1.69 -3.43 115.31 106.80 1jhb h LEU 42 Ca 0.00 -0.52 -0.59 0.00 0.09 0.00 0.00 57.88 56.86 1jhb h LEU 42 Cb 0.00 -0.20 -0.11 0.00 0.09 0.00 0.00 40.66 40.44 1jhb h LEU 42 CO 0.00 1.32 0.74 -0.22 0.09 0.00 0.00 178.44 180.37 1jhb s LEU 43 N -7.90 3.84 -0.32 1.67 1.98 -1.26 -0.46 118.68 116.24 1jhb s LEU 43 Ca -0.07 -0.43 0.03 0.00 -2.89 0.00 0.00 54.13 50.76 1jhb s LEU 43 Cb 0.08 -2.74 0.09 0.00 0.66 0.00 0.00 46.19 44.28 1jhb s LEU 43 CO 0.88 -1.46 0.01 -0.70 -1.89 0.00 0.00 176.35 173.19 1jhb s GLU 44 N 4.55 1.80 -0.30 1.98 2.12 -0.18 -5.01 118.70 123.66 1jhb s GLU 44 Ca 0.32 -1.68 -0.26 0.00 0.36 0.00 0.00 54.97 53.72 1jhb s GLU 44 Cb -0.12 -3.13 0.01 0.00 0.26 0.00 0.00 34.13 31.15 1jhb s GLU 44 CO 0.17 -0.82 0.89 -0.06 -0.54 0.00 0.00 175.26 174.91 1jhb s PHE 45 N 1.00 3.21 -0.32 5.30 0.08 -1.26 -0.70 117.98 125.29 1jhb s PHE 45 Ca 0.04 1.01 -0.03 0.00 0.12 0.00 0.00 56.93 58.07 1jhb s PHE 45 Cb -0.20 -3.33 0.05 0.00 -0.57 0.00 0.00 43.02 38.97 1jhb s PHE 45 CO -0.06 -0.60 0.03 0.08 -0.10 0.00 0.00 175.22 174.57 1jhb s VAL 46 N 3.15 3.15 -0.41 -0.44 1.01 0.60 -4.96 120.40 122.51 1jhb s VAL 46 Ca 0.37 -1.39 -0.27 0.00 0.00 0.00 0.00 61.98 60.69 1jhb s VAL 46 Cb -0.14 -2.84 -0.04 0.00 0.00 0.00 0.00 36.38 33.37 1jhb s VAL 46 CO 0.12 -0.16 2.10 -0.62 0.00 0.00 0.00 175.10 176.54 1jhb s ASP 47 N 1.32 5.21 0.61 3.32 -1.08 -1.26 -0.67 116.67 124.13 1jhb s ASP 47 Ca -0.04 1.19 0.37 0.00 -0.52 0.00 0.00 52.55 53.55 1jhb s ASP 47 Cb -0.20 -2.52 2.00 0.00 -1.46 0.00 0.00 42.92 40.75 1jhb s ASP 47 CO -0.01 -2.27 2.26 0.16 0.52 0.00 0.00 175.17 175.84 1jhb h ILE 48 N 7.18 0.25 -0.23 4.11 3.07 -1.16 -2.11 117.51 128.62 1jhb h ILE 48 Ca -0.31 -0.13 0.00 0.00 1.55 0.00 0.00 64.86 65.97 1jhb h ILE 48 Cb 1.21 1.10 0.00 0.00 -0.27 0.00 0.00 36.82 38.87 1jhb h ILE 48 CO 1.09 0.02 0.00 1.07 -1.05 0.00 0.00 178.15 179.28 1jhb n THR 49 N -3.41 0.27 -0.09 0.16 5.66 -1.26 -2.14 114.28 113.48 1jhb n THR 49 Ca -0.02 -0.62 -0.02 0.00 -3.05 0.00 0.00 64.05 60.33 1jhb n THR 49 Cb 0.12 1.17 -0.02 0.00 -1.55 0.00 0.00 70.33 70.05 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 4.59 -0.13 0.00 1.79 0.00 -1.76 -3.43 119.26 120.31 1jhb h ALA 50 Ca 0.00 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1jhb h ALA 50 Cb 0.97 1.08 0.00 0.00 0.00 0.00 0.00 17.79 19.84 1jhb h ALA 50 CO 0.00 -0.23 0.00 -2.37 0.00 0.00 0.00 179.25 176.65 1jhb n THR 51 N -3.50 0.00 0.02 0.00 5.66 -1.26 -5.03 114.28 110.16 1jhb n THR 51 Ca 0.00 0.00 -0.13 0.00 -3.05 0.00 0.00 64.05 60.87 1jhb n THR 51 Cb 0.06 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 68.77 1jhb n THR 51 CO 0.00 0.00 0.00 -1.13 -3.05 0.00 0.00 175.07 170.89 1jhb h ASN 52 N 0.00 -1.35 0.00 1.09 -1.24 -1.83 -3.47 115.58 108.78 1jhb h ASN 52 Ca 0.00 0.17 0.00 0.00 0.71 0.00 0.00 56.30 57.18 1jhb h ASN 52 Cb 0.00 0.54 0.00 0.00 0.73 0.00 0.00 38.32 39.59 1jhb h ASN 52 CO 0.00 -0.44 0.00 1.41 -1.29 0.00 0.00 177.43 177.11 1jhb n HIS 53 N -5.44 0.00 0.24 0.67 8.25 -1.26 -5.06 115.22 112.62 1jhb n HIS 53 Ca -0.05 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.32 1jhb n HIS 53 Cb 0.37 0.00 -0.05 0.00 1.12 0.00 0.00 29.99 31.43 1jhb n HIS 53 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1jhb h THR 54 N 0.00 0.00 0.00 1.59 1.03 -1.78 -3.08 112.91 110.67 1jhb h THR 54 Ca 0.00 -0.19 -0.02 0.00 -0.01 0.00 0.00 66.41 66.20 1jhb h THR 54 Cb 0.00 0.00 -0.00 0.00 -1.07 0.00 0.00 68.15 67.08 1jhb h THR 54 CO 0.00 0.00 -0.07 -1.13 -0.01 0.00 0.00 175.52 174.31 1jhb h ASN 55 N -0.82 0.00 -0.25 0.00 -1.24 -1.98 0.17 115.58 111.45 1jhb h ASN 55 Ca -0.06 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 56.92 1jhb h ASN 55 Cb 0.48 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.52 1jhb h ASN 55 CO 0.11 0.07 0.07 -0.08 -1.29 0.00 0.00 177.43 176.31 1jhb h GLU 56 N 0.00 0.40 -0.88 6.67 4.22 -1.98 -0.15 114.58 122.86 1jhb h GLU 56 Ca -0.00 -0.09 0.02 0.00 0.08 0.00 0.00 59.36 59.37 1jhb h GLU 56 Cb 0.13 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.28 1jhb h GLU 56 CO 0.01 0.48 0.58 0.82 -2.18 0.00 0.00 179.01 178.72 1jhb h ILE 57 N 0.24 1.18 -0.04 2.32 2.04 -0.96 -1.81 117.51 120.49 1jhb h ILE 57 Ca 0.08 -0.39 -0.02 0.00 1.00 0.00 0.00 64.86 65.53 1jhb h ILE 57 Cb 0.25 -0.05 -0.00 0.00 -0.74 0.00 0.00 36.82 36.28 1jhb h ILE 57 CO -0.00 0.21 -0.05 1.56 0.00 0.00 0.00 178.15 179.86 1jhb h GLN 58 N 1.13 0.10 -0.29 2.37 1.08 -0.30 0.97 115.11 120.18 1jhb h GLN 58 Ca 0.34 -0.06 0.06 0.00 -1.45 0.00 0.00 58.65 57.54 1jhb h GLN 58 Cb -0.04 0.00 -0.08 0.00 -0.05 0.00 0.00 27.48 27.31 1jhb h GLN 58 CO -0.09 0.59 -0.35 0.22 -0.95 0.00 0.00 178.83 178.25 1jhb h ASP 59 N -0.38 -1.14 -0.57 1.46 3.58 -0.96 -1.55 116.42 116.86 1jhb h ASP 59 Ca 0.00 0.18 0.05 0.00 0.42 0.00 0.00 57.03 57.69 1jhb h ASP 59 Cb 0.58 0.51 -0.05 0.00 1.72 0.00 0.00 39.33 42.08 1jhb h ASP 59 CO 0.01 -0.35 0.30 0.22 -2.88 0.00 0.00 179.24 176.54 1jhb h TYR 60 N -0.34 0.54 -0.49 0.28 5.03 -1.15 -2.17 116.97 118.68 1jhb h TYR 60 Ca 0.13 0.02 -0.00 0.00 2.58 0.00 0.00 58.73 61.46 1jhb h TYR 60 Cb 0.56 -0.16 -0.02 0.00 1.55 0.00 0.00 36.73 38.66 1jhb h TYR 60 CO -0.51 0.26 0.29 -0.07 -1.32 0.00 0.00 178.16 176.81 1jhb h LEU 61 N 0.56 0.59 -1.53 2.82 3.38 -0.26 0.34 115.31 121.21 1jhb h LEU 61 Ca 0.26 -0.07 0.06 0.00 0.09 0.00 0.00 57.88 58.22 1jhb h LEU 61 Cb 0.17 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 40.73 1jhb h LEU 61 CO -0.18 0.48 0.39 -0.61 0.09 0.00 0.00 178.44 178.62 1jhb h GLN 62 N 0.65 0.56 0.00 1.13 4.15 -0.69 -1.35 115.11 119.56 1jhb h GLN 62 Ca 0.17 -0.03 -0.05 0.00 0.77 0.00 0.00 58.65 59.51 1jhb h GLN 62 Cb 0.01 -0.13 0.00 0.00 0.21 0.00 0.00 27.48 27.57 1jhb h GLN 62 CO -0.03 0.37 -0.19 0.37 -1.93 0.00 0.00 178.83 177.42 1jhb h GLN 63 N 0.58 0.12 -0.11 1.69 5.75 -0.96 -3.00 115.11 119.18 1jhb h GLN 63 Ca 0.26 -0.14 -0.05 0.00 -0.15 0.00 0.00 58.65 58.57 1jhb h GLN 63 Cb 0.27 0.04 -0.00 0.00 1.07 0.00 0.00 27.48 28.86 1jhb h GLN 63 CO -0.07 0.91 -0.13 1.25 -2.65 0.00 0.00 178.83 178.13 1jhb h LEU 64 N -0.60 0.30 0.00 -2.39 5.85 0.54 -3.34 115.31 115.68 1jhb h LEU 64 Ca -0.03 -0.51 -0.37 0.00 0.84 0.00 0.00 57.88 57.82 1jhb h LEU 64 Cb 0.98 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 41.86 1jhb h LEU 64 CO 0.04 0.75 -2.32 0.35 -0.34 0.00 0.00 178.44 176.92 1jhb n THR 65 N -4.60 1.31 0.00 1.05 -2.24 -0.59 -5.04 114.28 104.16 1jhb n THR 65 Ca -0.07 -0.42 0.00 0.00 -2.27 0.00 0.00 64.05 61.29 1jhb n THR 65 Cb 0.36 -1.56 0.00 0.00 -2.10 0.00 0.00 70.33 67.03 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 1.96 0.92 3.19 3.38 0.00 -1.12 -5.06 105.19 108.46 1jhb n GLY 66 Ca -0.44 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.47 -0.08 -0.01 4.61 0.00 -1.23 -4.80 121.76 119.78 1jhb s ALA 67 Ca 0.00 -0.73 0.01 0.00 0.00 0.00 0.00 51.96 51.24 1jhb s ALA 67 Cb 0.00 0.47 -0.02 0.00 0.00 0.00 0.00 23.12 23.57 1jhb s ALA 67 CO 0.00 -0.49 0.02 2.89 0.00 0.00 0.00 175.76 178.18 1jhb n ARG 68 N -0.04 1.60 -1.94 0.00 1.85 -1.26 -3.44 116.66 113.42 1jhb n ARG 68 Ca -0.14 -0.01 -0.42 0.00 -1.00 0.00 0.00 57.85 56.28 1jhb n ARG 68 Cb 0.62 -1.04 -0.02 0.00 -1.05 0.00 0.00 32.46 30.97 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 -2.07 2.54 0.55 8.89 -4.23 -1.26 -4.88 115.64 115.17 1jhb s THR 69 Ca -0.01 0.43 -0.07 0.00 -1.18 0.00 0.00 61.69 60.86 1jhb s THR 69 Cb 0.01 -3.28 -0.03 0.00 1.34 0.00 0.00 72.50 70.54 1jhb s THR 69 CO 0.06 0.06 0.89 0.68 -0.54 0.00 0.00 174.62 175.77 1jhb s VAL 70 N 0.41 4.64 0.87 2.29 -7.23 -1.26 -4.53 120.40 115.59 1jhb s VAL 70 Ca 0.64 0.42 -0.10 0.00 -1.81 0.00 0.00 61.98 61.12 1jhb s VAL 70 Cb -0.44 -3.80 0.12 0.00 0.56 0.00 0.00 36.38 32.82 1jhb s VAL 70 CO 0.40 -0.90 1.13 -2.16 -0.31 0.00 0.00 175.10 173.26 1jhb s PRO 71 N -4.94 1.38 -0.32 4.82 0.04 -1.26 -4.72 135.00 130.00 1jhb s PRO 71 Ca 0.51 1.44 0.03 0.00 0.04 0.00 0.00 61.00 63.02 1jhb s PRO 71 Cb -0.11 -1.78 0.10 0.00 0.04 0.00 0.00 34.50 32.75 1jhb s PRO 71 CO 0.48 -2.35 0.05 1.03 0.04 0.00 0.00 177.00 176.25 1jhb s ARG 72 N -4.72 1.34 -0.07 4.56 1.81 0.15 -4.09 118.95 117.93 1jhb s ARG 72 Ca 0.65 -1.60 -0.30 0.00 -1.72 0.00 0.00 55.73 52.77 1jhb s ARG 72 Cb -0.21 -2.86 -0.02 0.00 -0.45 0.00 0.00 34.95 31.41 1jhb s ARG 72 CO 0.57 -0.91 1.04 0.08 -0.68 0.00 0.00 175.30 175.40 1jhb s VAL 73 N 1.12 4.69 -0.44 3.52 1.01 -0.76 -1.28 120.40 128.25 1jhb s VAL 73 Ca 0.09 1.95 -0.02 0.00 0.00 0.00 0.00 61.98 64.00 1jhb s VAL 73 Cb -0.19 -4.26 0.12 0.00 0.00 0.00 0.00 36.38 32.06 1jhb s VAL 73 CO -0.12 0.04 0.23 -0.36 0.00 0.00 0.00 175.10 174.89 1jhb s PHE 74 N 1.79 3.56 -0.18 5.22 0.40 0.16 -0.86 117.98 128.08 1jhb s PHE 74 Ca 0.51 -2.58 -0.26 0.00 -0.60 0.00 0.00 56.93 53.99 1jhb s PHE 74 Cb -0.20 -3.16 -0.01 0.00 0.51 0.00 0.00 43.02 40.15 1jhb s PHE 74 CO 0.21 -0.94 0.86 0.42 0.70 0.00 0.00 175.22 176.48 1jhb s ILE 75 N 0.83 4.85 -0.86 0.64 1.09 -0.58 -1.85 121.20 125.32 1jhb s ILE 75 Ca 0.11 1.69 -0.04 0.00 -1.10 0.00 0.00 60.65 61.30 1jhb s ILE 75 Cb -0.22 -4.16 0.00 0.00 -1.06 0.00 0.00 42.46 37.02 1jhb s ILE 75 CO -0.04 -0.00 0.62 0.61 -0.10 0.00 0.00 174.94 176.03 1jhb n GLY 76 N 3.45 -1.26 2.87 6.18 0.00 -0.24 -1.14 105.19 115.07 1jhb n GLY 76 Ca 0.05 0.56 0.00 0.00 0.00 0.00 0.00 46.02 46.64 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 -2.82 0.00 -3.19 1.61 4.81 -1.22 -4.76 118.16 112.59 1jhb n LYS 77 Ca -0.27 0.00 -0.41 0.00 -0.87 0.00 0.00 58.31 56.76 1jhb n LYS 77 Cb 0.66 -1.88 -0.07 0.00 0.02 0.00 0.00 35.03 33.76 1jhb n LYS 77 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1jhb s ASP 78 N -0.62 6.38 -0.08 3.14 1.01 -0.29 -5.02 116.67 121.19 1jhb s ASP 78 Ca 0.00 0.13 -0.29 0.00 0.71 0.00 0.00 52.55 53.10 1jhb s ASP 78 Cb 0.00 -2.29 -0.06 0.00 1.01 0.00 0.00 42.92 41.58 1jhb s ASP 78 CO 0.00 -0.49 1.87 0.00 0.21 0.00 0.00 175.17 176.76 1jhb h ILE 80 N 5.99 0.00 0.00 0.00 -0.00 -1.34 -3.49 117.51 118.67 1jhb h ILE 80 Ca -0.42 -0.69 0.00 0.00 -0.00 0.00 0.00 64.86 63.75 1jhb h ILE 80 Cb 1.21 1.52 0.00 0.00 -0.00 0.00 0.00 36.82 39.55 1jhb h ILE 80 CO 0.96 0.00 0.00 0.61 -0.00 0.00 0.00 178.15 179.72 1jhb n GLY 81 N 1.24 0.19 0.00 0.16 0.00 -1.24 -4.73 105.19 100.81 1jhb n GLY 81 Ca 0.04 -1.99 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 0.00 3.40 0.30 -0.02 0.00 -1.26 -1.83 105.19 105.78 1jhb n GLY 82 Ca 0.00 -1.93 -0.07 0.00 0.00 0.00 0.00 46.02 44.03 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 0.87 0.13 0.16 0.00 4.64 -1.96 -0.93 113.55 116.46 1jhb h SER 84 Ca 0.16 -0.10 -0.01 0.00 -0.47 0.00 0.00 61.79 61.37 1jhb h SER 84 Cb 0.50 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.55 1jhb h SER 84 CO 0.02 0.90 -0.08 0.44 -0.87 0.00 0.00 176.83 177.24 1jhb h ASP 85 N 0.06 -0.19 -0.61 4.97 3.32 -1.83 -2.85 116.42 119.28 1jhb h ASP 85 Ca -0.03 -0.26 0.08 0.00 0.02 0.00 0.00 57.03 56.85 1jhb h ASP 85 Cb 1.45 0.05 -0.04 0.00 0.22 0.00 0.00 39.33 41.01 1jhb h ASP 85 CO 0.12 0.17 0.41 0.25 -1.72 0.00 0.00 179.24 178.47 1jhb h LEU 86 N -0.57 0.45 -0.15 1.55 5.85 -1.07 -0.24 115.31 121.12 1jhb h LEU 86 Ca -0.02 0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.70 1jhb h LEU 86 Cb 0.43 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.37 1jhb h LEU 86 CO 0.04 0.28 0.09 0.58 -0.34 0.00 0.00 178.44 179.09 1jhb h VAL 87 N 0.51 1.06 0.51 1.05 2.07 -1.08 0.85 116.25 121.22 1jhb h VAL 87 Ca 0.27 -0.15 -0.02 0.00 0.82 0.00 0.00 66.70 67.62 1jhb h VAL 87 Cb 0.41 0.89 0.00 0.00 -1.52 0.00 0.00 31.29 31.08 1jhb h VAL 87 CO -0.08 0.06 -0.24 0.28 0.02 0.00 0.00 177.57 177.60 1jhb h SER 88 N 0.18 -0.58 -0.65 0.57 0.02 -0.84 0.21 113.55 112.45 1jhb h SER 88 Ca 0.05 0.01 0.04 0.00 -0.84 0.00 0.00 61.79 61.06 1jhb h SER 88 Cb 0.01 0.15 -0.04 0.00 0.14 0.00 0.00 62.40 62.67 1jhb h SER 88 CO -0.01 -0.40 0.43 -0.07 -1.14 0.00 0.00 176.83 175.64 1jhb h LEU 89 N -0.70 0.64 -0.11 5.07 4.07 -1.30 -0.27 115.31 122.72 1jhb h LEU 89 Ca -0.07 -0.01 -0.03 0.00 0.08 0.00 0.00 57.88 57.85 1jhb h LEU 89 Cb 0.53 -0.15 -0.00 0.00 1.08 0.00 0.00 40.66 42.13 1jhb h LEU 89 CO 0.11 0.44 -0.05 -0.61 -1.08 0.00 0.00 178.44 177.25 1jhb h GLN 90 N 0.74 0.22 0.58 1.13 5.75 -0.34 0.12 115.11 123.32 1jhb h GLN 90 Ca 0.27 -0.10 -0.03 0.00 -0.15 0.00 0.00 58.65 58.64 1jhb h GLN 90 Cb 0.13 -0.01 0.01 0.00 1.07 0.00 0.00 27.48 28.68 1jhb h GLN 90 CO -0.08 0.58 -0.28 0.37 -2.65 0.00 0.00 178.83 176.77 1jhb h GLN 91 N -0.14 -0.75 0.00 1.69 4.15 0.11 -2.76 115.11 117.41 1jhb h GLN 91 Ca 0.02 0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.49 1jhb h GLN 91 Cb 0.51 0.17 0.00 0.00 0.21 0.00 0.00 27.48 28.37 1jhb h GLN 91 CO 0.02 -0.50 0.00 0.45 -1.93 0.00 0.00 178.83 176.87 1jhb n SER 92 N -4.23 0.43 0.00 -0.69 2.88 -0.54 -4.94 113.62 106.52 1jhb n SER 92 Ca -0.10 0.54 0.00 0.00 -1.33 0.00 0.00 58.87 57.99 1jhb n SER 92 Cb 0.31 -0.66 0.00 0.00 -0.75 0.00 0.00 64.21 63.11 1jhb n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jhb n GLY 93 N 1.29 0.66 0.28 0.46 0.00 -0.65 -4.95 105.19 102.27 1jhb n GLY 93 Ca 0.06 -0.55 0.16 0.00 0.00 0.00 0.00 46.02 45.69 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 0.27 0.00 -0.97 1.61 4.81 -1.12 -2.72 114.58 116.47 1jhb h GLU 94 Ca 0.00 0.00 0.15 0.00 -0.13 0.00 0.00 59.36 59.38 1jhb h GLU 94 Cb 0.00 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 29.29 1jhb h GLU 94 CO 0.00 0.07 0.61 1.25 -0.73 0.00 0.00 179.01 180.21 1jhb h LEU 95 N 0.00 0.78 -0.13 1.64 5.85 -1.22 0.31 115.31 122.54 1jhb h LEU 95 Ca -0.00 0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.77 1jhb h LEU 95 Cb 0.28 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 1jhb h LEU 95 CO 0.01 0.37 0.05 -0.07 -0.34 0.00 0.00 178.44 178.46 1jhb h LEU 96 N 0.82 0.18 -0.31 2.25 -0.00 -1.71 0.15 115.31 116.68 1jhb h LEU 96 Ca 0.50 -0.18 -0.06 0.00 -0.00 0.00 0.00 57.88 58.15 1jhb h LEU 96 Cb 0.70 -0.05 -0.01 0.00 -0.00 0.00 0.00 40.66 41.30 1jhb h LEU 96 CO -0.27 0.31 -0.03 0.74 -0.00 0.00 0.00 178.44 179.19 1jhb h THR 97 N 0.04 1.27 -0.54 0.22 2.02 -1.50 0.11 112.91 114.53 1jhb h THR 97 Ca 0.04 -1.02 0.10 0.00 0.77 0.00 0.00 66.41 66.31 1jhb h THR 97 Cb 0.19 1.30 -0.08 0.00 -1.74 0.00 0.00 68.15 67.82 1jhb h THR 97 CO -0.00 0.33 0.06 -0.09 0.37 0.00 0.00 175.52 176.19 1jhb h ARG 98 N 0.36 0.18 0.04 6.66 9.65 -0.83 -1.52 114.38 128.91 1jhb h ARG 98 Ca 0.09 -0.01 -0.00 0.00 -1.10 0.00 0.00 59.98 58.95 1jhb h ARG 98 Cb 0.49 -0.04 0.00 0.00 -1.39 0.00 0.00 29.97 29.03 1jhb h ARG 98 CO 0.02 0.12 -0.02 -0.07 2.80 0.00 0.00 179.97 182.82 1jhb h LEU 99 N 0.18 -0.04 -2.00 3.80 3.38 -0.72 -3.24 115.31 116.66 1jhb h LEU 99 Ca 0.28 -0.46 0.06 0.00 0.09 0.00 0.00 57.88 57.85 1jhb h LEU 99 Cb 0.41 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 1jhb h LEU 99 CO -0.41 0.45 0.15 0.11 0.09 0.00 0.00 178.44 178.83 1jhb h LYS 100 N -0.54 0.00 -0.98 1.13 1.57 -0.51 0.11 116.57 117.34 1jhb h LYS 100 Ca -0.00 0.00 0.25 0.00 -1.87 0.00 0.00 60.65 59.02 1jhb h LYS 100 Cb 0.49 0.00 -0.13 0.00 0.08 0.00 0.00 32.23 32.68 1jhb h LYS 100 CO 0.01 0.00 0.55 0.37 -0.57 0.00 0.00 179.45 179.81 1jhb h GLN 101 N 0.00 0.50 -0.60 3.15 4.15 -1.31 -2.72 115.11 118.29 1jhb h GLN 101 Ca 0.10 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.49 1jhb h GLN 101 Cb 0.39 -0.11 0.00 0.00 0.21 0.00 0.00 27.48 27.97 1jhb h GLN 101 CO -0.00 0.33 0.00 0.44 -1.93 0.00 0.00 178.83 177.67 1jhb n ILE 102 N -4.94 0.79 -2.00 2.39 -5.35 0.36 -4.94 119.36 105.67 1jhb n ILE 102 Ca 0.27 -0.88 -0.01 0.00 -0.27 0.00 0.00 62.75 61.86 1jhb n ILE 102 Cb 0.76 0.66 0.00 0.00 -1.74 0.00 0.00 39.64 39.32 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 1.60 0.45 0.35 3.28 0.00 -1.03 -4.65 105.19 105.19 1jhb n GLY 103 Ca 0.22 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.13 1.53 -1.74 4.61 0.00 -1.23 -4.73 120.51 117.82 1jhb n ALA 104 Ca -0.01 -0.06 -0.34 0.00 0.00 0.00 0.00 53.44 53.03 1jhb n ALA 104 Cb 0.50 0.00 -0.00 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 -3.92 3.72 0.00 0.00 1.02 -1.26 0.08 118.68 118.32 1jhb s LEU 105 Ca 0.00 2.05 0.29 0.00 0.02 0.00 0.00 54.13 56.49 1jhb s LEU 105 Cb 0.00 -4.57 1.19 0.00 0.02 0.00 0.00 46.19 42.83 1jhb s LEU 105 CO 0.00 -1.12 1.82 1.67 0.02 0.00 0.00 176.35 178.74