#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s8a s GLU 2 N 0.00 4.29 0.25 3.17 4.04 -1.26 -4.97 118.70 124.22 1s8a s GLU 2 Ca 0.00 2.23 0.11 0.00 0.04 0.00 0.00 54.97 57.34 1s8a s GLU 2 Cb 0.00 -3.15 -0.05 0.00 0.02 0.00 0.00 34.13 30.95 1s8a s GLU 2 CO 0.00 -0.42 -0.13 -0.51 -1.84 0.00 0.00 175.26 172.37 1s8a s LEU 3 N 0.13 2.82 0.00 1.83 1.43 -1.26 -1.56 118.68 122.06 1s8a s LEU 3 Ca 0.61 -0.82 0.02 0.00 -1.03 0.00 0.00 54.13 52.92 1s8a s LEU 3 Cb -0.40 -1.39 -0.01 0.00 0.03 0.00 0.00 46.19 44.42 1s8a s LEU 3 CO 0.38 0.05 0.09 1.07 0.23 0.00 0.00 176.35 178.18 1s8a n THR 4 N -0.47 0.00 -4.39 5.49 5.66 0.12 -4.67 114.28 116.02 1s8a n THR 4 Ca -0.07 -0.74 -0.20 0.00 -3.05 0.00 0.00 64.05 59.99 1s8a n THR 4 Cb 0.58 0.37 -0.10 0.00 -1.55 0.00 0.00 70.33 69.64 1s8a n THR 4 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1s8a s THR 5 N -2.43 1.88 -0.02 1.09 -4.23 -1.26 -0.42 115.64 110.25 1s8a s THR 5 Ca 0.12 -2.24 -0.04 0.00 -1.18 0.00 0.00 61.69 58.35 1s8a s THR 5 Cb 0.01 -2.18 0.00 0.00 1.34 0.00 0.00 72.50 71.67 1s8a s THR 5 CO 0.09 -0.50 0.10 -0.60 -0.54 0.00 0.00 174.62 173.16 1s8a s ARG 6 N -3.63 0.25 -0.29 3.99 3.52 -0.34 -4.86 118.95 117.58 1s8a s ARG 6 Ca 0.25 -0.11 -0.09 0.00 -0.13 0.00 0.00 55.73 55.65 1s8a s ARG 6 Cb -0.01 0.11 -0.02 0.00 -1.56 0.00 0.00 34.95 33.47 1s8a s ARG 6 CO 0.10 -0.05 0.13 0.99 -0.81 0.00 0.00 175.30 175.66 1s8a s THR 7 N -0.56 4.58 -0.13 4.11 2.01 -1.26 0.08 115.64 124.47 1s8a s THR 7 Ca -0.06 -0.28 -0.29 0.00 0.31 0.00 0.00 61.69 61.36 1s8a s THR 7 Cb -0.04 -3.26 -0.01 0.00 0.01 0.00 0.00 72.50 69.19 1s8a s THR 7 CO 0.00 0.17 1.12 -0.76 -0.69 0.00 0.00 174.62 174.46 1s8a s LEU 8 N 1.63 4.21 0.81 4.42 1.43 0.41 -4.83 118.68 126.75 1s8a s LEU 8 Ca 0.05 1.61 -0.13 0.00 -1.03 0.00 0.00 54.13 54.63 1s8a s LEU 8 Cb -0.16 -3.55 0.08 0.00 0.03 0.00 0.00 46.19 42.59 1s8a s LEU 8 CO 0.06 -0.60 1.18 -0.81 0.23 0.00 0.00 176.35 176.41 1s8a n PRO 9 N 5.69 0.17 -0.26 1.29 -0.04 -1.26 -0.85 135.00 139.75 1s8a n PRO 9 Ca 0.11 0.13 -0.03 0.00 -0.04 0.00 0.00 63.50 63.68 1s8a n PRO 9 Cb 0.47 -2.42 0.09 0.00 -0.04 0.00 0.00 33.50 31.59 1s8a n PRO 9 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1s8a h ALA 10 N -0.91 0.95 -1.75 0.55 0.00 -1.84 -3.32 119.26 112.93 1s8a h ALA 10 Ca -0.46 -0.02 -0.63 0.00 0.00 0.00 0.00 54.91 53.80 1s8a h ALA 10 Cb 1.30 -0.22 -0.14 0.00 0.00 0.00 0.00 17.79 18.72 1s8a h ALA 10 CO 0.46 0.22 0.48 0.50 0.00 0.00 0.00 179.25 180.90 1s8a s ARG 11 N -6.11 3.17 0.47 0.00 3.52 -1.26 -4.29 118.95 114.46 1s8a s ARG 11 Ca -0.13 -0.70 -0.19 0.00 -0.13 0.00 0.00 55.73 54.58 1s8a s ARG 11 Cb 0.16 -4.17 -0.09 0.00 -1.56 0.00 0.00 34.95 29.29 1s8a s ARG 11 CO 0.77 -1.65 0.97 0.15 -0.81 0.00 0.00 175.30 174.73 1s8a s LYS 12 N 3.83 4.05 -0.44 5.12 -0.14 -1.25 -4.85 119.74 126.07 1s8a s LYS 12 Ca 0.23 1.08 -0.14 0.00 -1.36 0.00 0.00 55.97 55.78 1s8a s LYS 12 Cb -0.16 -2.15 0.05 0.00 -1.68 0.00 0.00 37.83 33.89 1s8a s LYS 12 CO 0.13 -0.19 0.33 -1.01 -0.76 0.00 0.00 175.35 173.85 1s8a s HIS 13 N -2.35 3.25 -0.16 3.18 3.76 -1.26 -1.69 115.29 120.02 1s8a s HIS 13 Ca 0.61 -0.89 -0.05 0.00 -0.15 0.00 0.00 55.06 54.58 1s8a s HIS 13 Cb -0.10 -2.88 -0.03 0.00 1.11 0.00 0.00 32.58 30.67 1s8a s HIS 13 CO 0.22 -0.72 0.02 0.42 -0.85 0.00 0.00 174.74 173.82 1s8a s ILE 14 N 1.62 4.38 -0.21 0.60 1.01 0.56 -0.57 121.20 128.60 1s8a s ILE 14 Ca 0.04 -0.18 -0.10 0.00 0.00 0.00 0.00 60.65 60.40 1s8a s ILE 14 Cb -0.22 -2.94 -0.05 0.00 0.01 0.00 0.00 42.46 39.26 1s8a s ILE 14 CO 0.07 0.49 0.14 0.00 0.00 0.00 0.00 174.94 175.64 1s8a s ALA 15 N 0.22 3.68 -0.18 9.38 0.00 -0.07 0.15 121.76 134.93 1s8a s ALA 15 Ca 0.01 -0.72 -0.00 0.00 0.00 0.00 0.00 51.96 51.24 1s8a s ALA 15 Cb -0.13 -2.20 0.01 0.00 0.00 0.00 0.00 23.12 20.80 1s8a s ALA 15 CO 0.02 0.10 -0.15 -0.51 0.00 0.00 0.00 175.76 175.21 1s8a s LEU 16 N 0.48 2.39 -0.02 0.00 1.43 0.86 -0.90 118.68 122.93 1s8a s LEU 16 Ca 0.08 -0.55 -0.02 0.00 -1.03 0.00 0.00 54.13 52.61 1s8a s LEU 16 Cb -0.11 -1.56 0.01 0.00 0.03 0.00 0.00 46.19 44.55 1s8a s LEU 16 CO -0.01 0.01 0.06 -0.69 0.23 0.00 0.00 176.35 175.95 1s8a s VAL 17 N 1.24 0.00 -0.12 -1.59 1.01 -0.18 -3.13 120.40 117.63 1s8a s VAL 17 Ca 0.03 -0.03 -0.17 0.00 0.00 0.00 0.00 61.98 61.82 1s8a s VAL 17 Cb -0.14 -0.10 0.04 0.00 0.00 0.00 0.00 36.38 36.18 1s8a s VAL 17 CO -0.08 -0.01 0.43 0.00 0.00 0.00 0.00 175.10 175.44 1s8a s ALA 18 N -0.01 -1.07 0.53 5.51 0.00 -1.26 -1.45 121.76 124.01 1s8a s ALA 18 Ca -0.00 1.02 -0.16 0.00 0.00 0.00 0.00 51.96 52.81 1s8a s ALA 18 Cb -0.01 -0.46 -0.07 0.00 0.00 0.00 0.00 23.12 22.58 1s8a s ALA 18 CO 0.00 -0.23 1.00 -1.01 0.00 0.00 0.00 175.76 175.52 1s8a s HIS 19 N -0.27 3.34 0.22 0.00 3.76 -0.74 -4.77 115.29 116.82 1s8a s HIS 19 Ca -0.04 1.48 -0.18 0.00 -0.15 0.00 0.00 55.06 56.16 1s8a s HIS 19 Cb -0.03 -2.85 0.21 0.00 1.11 0.00 0.00 32.58 31.02 1s8a s HIS 19 CO 0.02 -0.55 1.56 -0.44 -0.85 0.00 0.00 174.74 174.48 1s8a h ASP 20 N 0.82 -1.35 0.33 1.40 3.32 -2.01 0.33 116.42 119.26 1s8a h ASP 20 Ca -0.47 0.29 0.00 0.00 0.02 0.00 0.00 57.03 56.87 1s8a h ASP 20 Cb 1.19 0.70 0.00 0.00 0.22 0.00 0.00 39.33 41.45 1s8a h ASP 20 CO 0.60 -0.29 0.00 1.41 -1.72 0.00 0.00 179.24 179.24 1s8a n HIS 21 N -5.46 0.12 0.52 4.55 8.25 -1.26 -2.11 115.22 119.82 1s8a n HIS 21 Ca 0.09 0.05 0.06 0.00 -0.26 0.00 0.00 57.72 57.66 1s8a n HIS 21 Cb 0.39 -0.59 0.04 0.00 1.12 0.00 0.00 29.99 30.95 1s8a n HIS 21 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s8a h LYS 23 N 2.10 1.12 -0.44 0.00 1.57 -0.79 -2.26 116.57 117.87 1s8a h LYS 23 Ca 0.00 -0.11 -0.01 0.00 -1.87 0.00 0.00 60.65 58.66 1s8a h LYS 23 Cb 0.48 -0.23 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 1s8a h LYS 23 CO 0.00 0.80 0.24 1.96 -0.57 0.00 0.00 179.45 181.87 1s8a h GLN 24 N 1.12 0.61 -0.24 3.15 4.20 -1.83 -0.30 115.11 121.82 1s8a h GLN 24 Ca 0.29 -0.07 0.01 0.00 0.06 0.00 0.00 58.65 58.94 1s8a h GLN 24 Cb -0.02 -0.12 -0.02 0.00 0.30 0.00 0.00 27.48 27.63 1s8a h GLN 24 CO -0.05 0.49 0.13 0.52 -0.67 0.00 0.00 178.83 179.25 1s8a h MET 25 N 0.57 0.27 -0.57 1.46 2.86 -1.80 -1.96 114.93 115.75 1s8a h MET 25 Ca 0.15 -0.02 -0.00 0.00 -2.06 0.00 0.00 59.70 57.78 1s8a h MET 25 Cb 0.06 -0.06 -0.03 0.00 0.06 0.00 0.00 31.60 31.63 1s8a h MET 25 CO -0.02 0.18 0.35 1.25 1.06 0.00 0.00 176.91 179.73 1s8a h LEU 26 N 0.28 0.68 0.15 1.22 5.85 -1.19 -1.36 115.31 120.95 1s8a h LEU 26 Ca 0.09 -0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.77 1s8a h LEU 26 Cb -0.00 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 40.82 1s8a h LEU 26 CO -0.05 0.53 -0.47 0.24 -0.34 0.00 0.00 178.44 178.35 1s8a h MET 27 N 0.77 -0.68 -0.03 1.25 2.86 -0.69 0.14 114.93 118.56 1s8a h MET 27 Ca 0.21 0.05 -0.02 0.00 -2.06 0.00 0.00 59.70 57.87 1s8a h MET 27 Cb -0.03 0.16 -0.00 0.00 0.06 0.00 0.00 31.60 31.78 1s8a h MET 27 CO -0.04 -0.46 -0.10 0.66 1.06 0.00 0.00 176.91 178.04 1s8a h SER 28 N -0.71 0.04 -0.46 1.22 4.64 -1.32 -1.29 113.55 115.67 1s8a h SER 28 Ca -0.01 -0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.24 1s8a h SER 28 Cb 0.70 -0.01 -0.02 0.00 -0.31 0.00 0.00 62.40 62.76 1s8a h SER 28 CO -0.23 0.14 0.02 -0.25 -0.87 0.00 0.00 176.83 175.64 1s8a h TRP 29 N 0.04 0.86 -0.30 4.77 7.01 -0.37 -1.13 115.95 126.82 1s8a h TRP 29 Ca 0.01 -0.14 -0.03 0.00 2.11 0.00 0.00 58.89 60.84 1s8a h TRP 29 Cb 0.20 -0.23 -0.01 0.00 -2.10 0.00 0.00 29.16 27.02 1s8a h TRP 29 CO 0.00 0.82 0.08 0.28 -2.79 0.00 0.00 178.44 176.84 1s8a h VAL 30 N 0.64 1.21 -0.58 2.65 2.07 0.06 -2.40 116.25 119.90 1s8a h VAL 30 Ca 0.13 -0.69 0.04 0.00 0.82 0.00 0.00 66.70 67.01 1s8a h VAL 30 Cb 0.47 1.09 -0.05 0.00 -1.52 0.00 0.00 31.29 31.28 1s8a h VAL 30 CO 0.02 0.23 0.32 -0.33 0.02 0.00 0.00 177.57 177.83 1s8a h GLU 31 N 0.33 0.59 0.00 1.57 5.08 -1.11 0.36 114.58 121.40 1s8a h GLU 31 Ca 0.10 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1s8a h GLU 31 Cb 0.27 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.38 1s8a h GLU 31 CO -0.00 0.39 0.00 0.00 -1.00 0.00 0.00 179.01 178.40 1s8a h ARG 32 N 0.61 0.00 -0.14 2.33 3.08 -1.05 -2.72 114.38 116.50 1s8a h ARG 32 Ca 0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.30 1s8a h ARG 32 Cb 0.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.17 1s8a h ARG 32 CO -0.15 0.00 0.00 0.72 -1.07 0.00 0.00 179.97 179.47 1s8a n HIS 33 N -2.87 0.31 -0.24 3.04 8.25 -0.46 -4.79 115.22 118.47 1s8a n HIS 33 Ca 0.00 -0.71 0.03 0.00 -0.26 0.00 0.00 57.72 56.78 1s8a n HIS 33 Cb 0.24 -0.13 0.13 0.00 1.12 0.00 0.00 29.99 31.35 1s8a n HIS 33 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 1s8a h GLN 34 N 0.86 0.11 -0.88 -0.41 4.15 -0.01 -1.38 115.11 117.55 1s8a h GLN 34 Ca 0.00 -0.01 0.15 0.00 0.77 0.00 0.00 58.65 59.56 1s8a h GLN 34 Cb 0.89 -0.03 -0.09 0.00 0.21 0.00 0.00 27.48 28.46 1s8a h GLN 34 CO 0.05 0.07 0.48 -1.35 -1.93 0.00 0.00 178.83 176.15 1s8a h PRO 35 N 0.11 0.67 -0.03 -2.39 0.11 -1.87 -0.14 132.00 128.46 1s8a h PRO 35 Ca 0.38 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 66.41 1s8a h PRO 35 Cb 0.64 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 31.60 1s8a h PRO 35 CO -0.60 0.44 -0.10 -0.07 -0.21 0.00 0.00 178.00 177.46 1s8a h LEU 36 N 0.69 0.15 -1.56 2.35 3.38 -1.66 -3.29 115.31 115.36 1s8a h LEU 36 Ca 0.48 -0.61 0.00 0.00 0.09 0.00 0.00 57.88 57.84 1s8a h LEU 36 Cb 0.65 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.34 1s8a h LEU 36 CO -0.35 0.73 0.29 -0.07 0.09 0.00 0.00 178.44 179.13 1s8a h LEU 37 N -0.43 0.51 -2.13 1.67 3.38 -0.98 -2.48 115.31 114.85 1s8a h LEU 37 Ca -0.00 -0.01 0.07 0.00 0.09 0.00 0.00 57.88 58.03 1s8a h LEU 37 Cb 0.72 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 1s8a h LEU 37 CO 0.02 0.37 0.30 -0.33 0.09 0.00 0.00 178.44 178.89 1s8a h GLU 38 N 0.60 0.00 -0.30 1.13 5.08 -1.10 0.13 114.58 120.12 1s8a h GLU 38 Ca 0.16 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1s8a h GLU 38 Cb -0.06 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1s8a h GLU 38 CO -0.03 0.00 0.00 1.04 -1.00 0.00 0.00 179.01 179.02 1s8a n GLN 39 N -3.72 1.75 -4.56 2.33 6.02 -0.93 -4.91 117.38 113.35 1s8a n GLN 39 Ca 0.04 -1.15 -0.27 0.00 -0.01 0.00 0.00 57.00 55.60 1s8a n GLN 39 Cb 0.44 -1.27 -0.08 0.00 1.02 0.00 0.00 30.24 30.34 1s8a n GLN 39 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 1s8a s HIS 40 N -1.60 1.80 -0.22 1.08 3.76 0.45 -4.77 115.29 115.80 1s8a s HIS 40 Ca 0.23 -1.23 -0.08 0.00 -0.15 0.00 0.00 55.06 53.83 1s8a s HIS 40 Cb 0.12 -1.24 -0.04 0.00 1.11 0.00 0.00 32.58 32.54 1s8a s HIS 40 CO 0.16 -0.21 0.08 0.08 -0.85 0.00 0.00 174.74 174.01 1s8a s VAL 41 N -3.15 4.70 -0.09 -0.90 1.01 -0.68 -5.03 120.40 116.27 1s8a s VAL 41 Ca 0.21 -0.05 -0.01 0.00 0.00 0.00 0.00 61.98 62.12 1s8a s VAL 41 Cb 0.02 -3.16 -0.03 0.00 0.00 0.00 0.00 36.38 33.21 1s8a s VAL 41 CO 0.13 0.39 -0.02 -0.76 0.00 0.00 0.00 175.10 174.83 1s8a s LEU 42 N 1.00 3.44 0.16 3.92 1.43 -1.26 -0.33 118.68 127.03 1s8a s LEU 42 Ca 0.05 0.07 0.07 0.00 -1.03 0.00 0.00 54.13 53.29 1s8a s LEU 42 Cb -0.14 -1.78 -0.04 0.00 0.03 0.00 0.00 46.19 44.26 1s8a s LEU 42 CO 0.03 0.35 -0.14 -0.31 0.23 0.00 0.00 176.35 176.51 1s8a s TYR 43 N -0.74 1.55 0.07 0.29 1.51 0.12 -0.71 117.35 119.44 1s8a s TYR 43 Ca 0.11 -0.57 -0.27 0.00 -1.01 0.00 0.00 57.07 55.34 1s8a s TYR 43 Cb -0.11 -0.77 0.08 0.00 -0.11 0.00 0.00 41.96 41.05 1s8a s TYR 43 CO 0.02 0.23 0.92 0.00 -1.11 0.00 0.00 175.55 175.61 1s8a s ALA 44 N -2.51 -1.75 0.75 3.71 0.00 -0.77 -0.09 121.76 121.11 1s8a s ALA 44 Ca 0.15 0.59 -0.11 0.00 0.00 0.00 0.00 51.96 52.58 1s8a s ALA 44 Cb -0.03 0.53 0.04 0.00 0.00 0.00 0.00 23.12 23.66 1s8a s ALA 44 CO 0.04 -0.86 1.08 0.95 0.00 0.00 0.00 175.76 176.98 1s8a s THR 45 N -3.20 3.48 0.00 0.00 -4.23 -1.18 0.24 115.64 110.74 1s8a s THR 45 Ca 0.08 0.48 0.00 0.00 -1.18 0.00 0.00 61.69 61.07 1s8a s THR 45 Cb -0.01 -3.26 0.00 0.00 1.34 0.00 0.00 72.50 70.57 1s8a s THR 45 CO -0.04 -0.63 0.44 0.61 -0.54 0.00 0.00 174.62 174.46 1s8a n GLY 46 N -2.17 -2.58 0.28 3.99 0.00 -0.53 -0.18 105.19 104.00 1s8a n GLY 46 Ca 0.07 0.54 -0.13 0.00 0.00 0.00 0.00 46.02 46.50 1s8a n GLY 46 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1s8a h THR 47 N 0.00 0.47 -0.45 2.61 2.02 -1.88 -2.89 112.91 112.79 1s8a h THR 47 Ca 0.00 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.26 1s8a h THR 47 Cb 0.00 0.47 -0.07 0.00 -1.74 0.00 0.00 68.15 66.80 1s8a h THR 47 CO 0.00 0.00 0.01 0.74 0.37 0.00 0.00 175.52 176.64 1s8a h THR 48 N -0.48 0.66 -0.47 3.16 2.02 -1.87 -2.08 112.91 113.84 1s8a h THR 48 Ca 0.01 -0.04 0.06 0.00 0.77 0.00 0.00 66.41 67.21 1s8a h THR 48 Cb 0.48 0.53 -0.05 0.00 -1.74 0.00 0.00 68.15 67.37 1s8a h THR 48 CO -0.10 0.02 0.18 1.23 0.37 0.00 0.00 175.52 177.23 1s8a h GLY 49 N 0.12 0.63 1.02 2.16 0.00 -0.41 -2.39 103.07 104.21 1s8a h GLY 49 Ca 0.22 -0.11 -0.10 0.00 0.00 0.00 0.00 47.33 47.35 1s8a h GLY 49 CO -0.37 0.03 -0.09 3.43 0.00 0.00 0.00 176.54 179.54 1s8a h ASN 50 N 0.37 0.88 -0.70 0.19 2.35 -1.29 -2.24 115.58 115.14 1s8a h ASN 50 Ca 0.22 -0.35 0.02 0.00 -0.55 0.00 0.00 56.30 55.64 1s8a h ASN 50 Cb 0.21 -0.24 -0.04 0.00 0.05 0.00 0.00 38.32 38.30 1s8a h ASN 50 CO -0.21 1.03 0.45 -0.07 -1.65 0.00 0.00 177.43 176.97 1s8a h LEU 51 N 0.72 0.75 0.26 1.61 3.38 -1.16 -0.48 115.31 120.37 1s8a h LEU 51 Ca 0.12 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 1s8a h LEU 51 Cb 0.63 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.22 1s8a h LEU 51 CO 0.04 0.52 -0.12 0.40 0.09 0.00 0.00 178.44 179.37 1s8a h ILE 52 N 0.89 0.80 -0.98 1.22 2.04 -1.37 -1.30 117.51 118.80 1s8a h ILE 52 Ca 0.27 -0.52 0.05 0.00 1.00 0.00 0.00 64.86 65.66 1s8a h ILE 52 Cb -0.02 1.09 -0.06 0.00 -0.74 0.00 0.00 36.82 37.09 1s8a h ILE 52 CO -0.09 0.11 0.64 0.77 0.00 0.00 0.00 178.15 179.58 1s8a h SER 53 N -0.62 1.04 -0.62 1.72 4.64 -1.31 0.18 113.55 118.58 1s8a h SER 53 Ca -0.04 -0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.21 1s8a h SER 53 Cb 0.45 -0.23 -0.03 0.00 -0.31 0.00 0.00 62.40 62.28 1s8a h SER 53 CO 0.06 0.70 0.13 -0.09 -0.87 0.00 0.00 176.83 176.75 1s8a h ARG 54 N 1.20 1.04 0.00 4.77 2.43 -1.03 0.47 114.38 123.26 1s8a h ARG 54 Ca 0.40 -0.25 -0.07 0.00 -0.81 0.00 0.00 59.98 59.26 1s8a h ARG 54 Cb 0.08 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 29.48 1s8a h ARG 54 CO -0.14 0.93 -0.98 0.00 -1.51 0.00 0.00 179.97 178.27 1s8a h ALA 55 N 1.16 0.62 0.00 2.80 0.00 -0.40 -3.39 119.26 120.05 1s8a h ALA 55 Ca 0.20 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1s8a h ALA 55 Cb 0.38 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1s8a h ALA 55 CO 0.01 0.38 -0.64 0.25 0.00 0.00 0.00 179.25 179.24 1s8a n THR 56 N -2.85 0.00 -0.81 0.00 -2.24 0.55 -5.00 114.28 103.93 1s8a n THR 56 Ca -0.03 -0.27 0.00 0.00 -2.27 0.00 0.00 64.05 61.48 1s8a n THR 56 Cb 0.67 0.74 0.00 0.00 -2.10 0.00 0.00 70.33 69.64 1s8a n THR 56 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1s8a n GLY 57 N 1.58 0.90 3.80 3.38 0.00 0.17 -5.00 105.19 110.01 1s8a n GLY 57 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 1s8a n GLY 57 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1s8a s MET 58 N -0.21 2.73 -0.17 1.61 -1.94 -1.25 -5.00 119.30 115.07 1s8a s MET 58 Ca 0.00 1.09 -0.23 0.00 -1.71 0.00 0.00 55.69 54.84 1s8a s MET 58 Cb 0.00 -1.96 -0.02 0.00 2.01 0.00 0.00 34.83 34.86 1s8a s MET 58 CO 0.00 -1.27 0.72 0.54 -0.01 0.00 0.00 175.02 175.00 1s8a s ASN 59 N -3.44 6.84 -0.10 3.03 4.22 -1.26 -4.45 114.94 119.78 1s8a s ASN 59 Ca 0.60 1.02 0.00 0.00 -2.14 0.00 0.00 52.86 52.35 1s8a s ASN 59 Cb -0.16 -2.40 0.02 0.00 1.28 0.00 0.00 41.25 39.99 1s8a s ASN 59 CO 0.52 -0.30 -0.09 -0.69 -2.04 0.00 0.00 177.10 174.51 1s8a s VAL 60 N 1.83 1.04 -0.78 3.54 1.01 -1.26 -4.37 120.40 121.41 1s8a s VAL 60 Ca 0.34 -0.32 -0.26 0.00 0.00 0.00 0.00 61.98 61.73 1s8a s VAL 60 Cb -0.16 -1.03 0.02 0.00 0.00 0.00 0.00 36.38 35.20 1s8a s VAL 60 CO 0.12 0.36 1.48 0.20 0.00 0.00 0.00 175.10 177.26 1s8a s ASN 61 N 1.46 5.97 0.03 3.32 0.01 0.11 -4.92 114.94 120.93 1s8a s ASN 61 Ca 0.00 -0.49 -0.27 0.00 -0.71 0.00 0.00 52.86 51.39 1s8a s ASN 61 Cb -0.13 -2.56 -0.05 0.00 0.41 0.00 0.00 41.25 38.93 1s8a s ASN 61 CO -0.05 -1.95 0.85 0.00 -1.51 0.00 0.00 177.10 174.43 1s8a s ALA 62 N 6.57 3.29 0.00 0.60 0.00 -1.26 -1.84 121.76 129.12 1s8a s ALA 62 Ca 0.46 0.38 0.00 0.00 0.00 0.00 0.00 51.96 52.80 1s8a s ALA 62 Cb -0.07 -3.13 0.00 0.00 0.00 0.00 0.00 23.12 19.91 1s8a s ALA 62 CO 0.10 -0.05 0.00 -1.33 0.00 0.00 0.00 175.76 174.48 1s8a n MET 63 N 3.22 1.56 -1.61 0.00 0.00 0.14 -4.91 117.12 115.52 1s8a n MET 63 Ca 0.01 0.00 -0.30 0.00 0.00 0.00 0.00 57.70 57.41 1s8a n MET 63 Cb 0.50 0.00 0.08 0.00 0.00 0.00 0.00 33.22 33.80 1s8a n MET 63 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 1s8a s LEU 64 N 0.00 2.73 0.42 4.03 1.43 -1.26 -1.56 118.68 124.46 1s8a s LEU 64 Ca 0.00 1.32 -0.26 0.00 -1.03 0.00 0.00 54.13 54.16 1s8a s LEU 64 Cb 0.00 -4.01 -0.09 0.00 0.03 0.00 0.00 46.19 42.12 1s8a s LEU 64 CO 0.00 -1.78 1.38 -0.55 0.23 0.00 0.00 176.35 175.63 1s8a s SER 65 N -3.97 6.14 0.16 2.29 0.15 -1.26 -1.46 113.70 115.75 1s8a s SER 65 Ca 0.60 2.83 -0.26 0.00 0.70 0.00 0.00 55.95 59.81 1s8a s SER 65 Cb -0.14 -2.65 0.02 0.00 -1.71 0.00 0.00 66.02 61.54 1s8a s SER 65 CO 0.54 -0.99 1.57 1.23 1.20 0.00 0.00 173.24 176.79 1s8a h GLY 66 N 2.59 -0.51 1.51 9.45 0.00 -1.92 0.19 103.07 114.38 1s8a h GLY 66 Ca -0.50 0.54 0.03 0.00 0.00 0.00 0.00 47.33 47.40 1s8a h GLY 66 CO 0.62 -0.18 0.22 -2.55 0.00 0.00 0.00 176.54 174.65 1s8a h PRO 67 N -0.29 0.00 -0.52 4.80 0.11 -1.97 -0.75 132.00 133.38 1s8a h PRO 67 Ca 0.15 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.26 1s8a h PRO 67 Cb 0.57 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.68 1s8a h PRO 67 CO -0.61 0.00 0.00 -1.33 -0.21 0.00 0.00 178.00 175.85 1s8a n MET 68 N -3.37 2.57 0.00 1.05 2.81 0.45 -4.90 117.12 115.73 1s8a n MET 68 Ca -0.00 -2.40 0.00 0.00 -1.81 0.00 0.00 57.70 53.49 1s8a n MET 68 Cb 0.31 -1.53 0.00 0.00 -0.71 0.00 0.00 33.22 31.29 1s8a n MET 68 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1s8a n GLY 69 N 1.56 1.34 0.32 3.03 0.00 -0.30 -4.84 105.19 106.30 1s8a n GLY 69 Ca 0.21 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.34 1s8a n GLY 69 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1s8a h GLY 70 N 0.00 1.51 1.19 -0.02 0.00 -0.86 -0.94 103.07 103.95 1s8a h GLY 70 Ca 0.00 -0.24 -0.08 0.00 0.00 0.00 0.00 47.33 47.01 1s8a h GLY 70 CO 0.00 -0.14 0.04 -0.55 0.00 0.00 0.00 176.54 175.89 1s8a h ASP 71 N 0.55 0.94 0.19 0.19 3.45 -1.81 -1.90 116.42 118.04 1s8a h ASP 71 Ca 0.52 -0.24 -0.15 0.00 0.43 0.00 0.00 57.03 57.59 1s8a h ASP 71 Cb 0.86 -0.25 -0.01 0.00 -0.56 0.00 0.00 39.33 39.37 1s8a h ASP 71 CO -0.43 0.98 -0.56 1.56 -1.57 0.00 0.00 179.24 179.22 1s8a h GLN 72 N 0.91 0.39 -0.73 3.56 4.20 -1.61 -0.08 115.11 121.74 1s8a h GLN 72 Ca 0.17 -0.24 -0.03 0.00 0.06 0.00 0.00 58.65 58.61 1s8a h GLN 72 Cb 0.48 0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.26 1s8a h GLN 72 CO 0.02 0.84 0.34 1.96 -0.67 0.00 0.00 178.83 181.32 1s8a h GLN 73 N 0.30 1.06 -0.39 1.46 4.20 -0.94 0.37 115.11 121.16 1s8a h GLN 73 Ca 0.00 -0.17 -0.07 0.00 0.06 0.00 0.00 58.65 58.47 1s8a h GLN 73 Cb 1.07 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 28.65 1s8a h GLN 73 CO 0.09 0.84 -0.04 0.28 -0.67 0.00 0.00 178.83 179.33 1s8a h VAL 74 N 1.03 1.27 -0.90 -0.54 2.07 -1.02 -1.86 116.25 116.30 1s8a h VAL 74 Ca 0.25 -1.09 0.00 0.00 0.82 0.00 0.00 66.70 66.68 1s8a h VAL 74 Cb 0.14 1.18 -0.04 0.00 -1.52 0.00 0.00 31.29 31.05 1s8a h VAL 74 CO -0.03 0.36 0.56 1.23 0.02 0.00 0.00 177.57 179.72 1s8a h GLY 75 N 0.54 1.29 0.95 2.17 0.00 -0.67 -0.58 103.07 106.76 1s8a h GLY 75 Ca 0.11 -0.51 -0.00 0.00 0.00 0.00 0.00 47.33 46.92 1s8a h GLY 75 CO 0.03 0.50 0.14 0.00 0.00 0.00 0.00 176.54 177.21 1s8a h ALA 76 N 1.39 0.33 -0.90 3.60 0.00 -0.70 -1.49 119.26 121.49 1s8a h ALA 76 Ca 0.33 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.18 1s8a h ALA 76 Cb -0.09 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.55 1s8a h ALA 76 CO -0.06 -0.14 0.59 -0.07 0.00 0.00 0.00 179.25 179.57 1s8a h LEU 77 N 0.30 1.02 0.00 0.00 3.38 -0.71 -1.87 115.31 117.44 1s8a h LEU 77 Ca 0.09 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 1s8a h LEU 77 Cb 0.06 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 40.56 1s8a h LEU 77 CO -0.01 0.73 -0.00 0.40 0.09 0.00 0.00 178.44 179.65 1s8a h ILE 78 N 1.20 1.08 0.00 1.22 2.04 -0.75 -0.49 117.51 121.81 1s8a h ILE 78 Ca 0.33 -0.24 -0.00 0.00 1.00 0.00 0.00 64.86 65.95 1s8a h ILE 78 Cb -0.12 1.25 -0.00 0.00 -0.74 0.00 0.00 36.82 37.20 1s8a h ILE 78 CO -0.08 0.06 -0.01 0.77 0.00 0.00 0.00 178.15 178.90 1s8a h SER 79 N -0.11 0.00 -0.03 1.72 4.64 -0.97 0.21 113.55 119.01 1s8a h SER 79 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1s8a h SER 79 Cb 0.11 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.20 1s8a h SER 79 CO 0.00 0.01 0.00 -0.62 -0.87 0.00 0.00 176.83 175.35 1s8a n GLU 80 N -4.15 1.35 -1.83 4.77 1.02 -0.73 -4.92 120.64 116.15 1s8a n GLU 80 Ca -0.03 -0.51 -0.10 0.00 -0.02 0.00 0.00 57.16 56.50 1s8a n GLU 80 Cb 0.09 -1.44 -0.02 0.00 -0.02 0.00 0.00 31.44 30.05 1s8a n GLU 80 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1s8a n GLY 81 N 1.05 0.44 0.45 0.62 0.00 0.74 -4.91 105.19 103.57 1s8a n GLY 81 Ca 0.19 -0.51 0.10 0.00 0.00 0.00 0.00 46.02 45.81 1s8a n GLY 81 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s8a n LYS 82 N -2.26 1.32 -5.14 1.61 5.02 -0.23 -4.88 118.16 113.60 1s8a n LYS 82 Ca -0.11 -0.92 -0.31 0.00 -2.02 0.00 0.00 58.31 54.95 1s8a n LYS 82 Cb 0.48 -1.42 -0.17 0.00 -0.02 0.00 0.00 35.03 33.90 1s8a n LYS 82 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1s8a s ILE 83 N -2.34 1.93 -0.07 -0.18 -1.09 -1.23 -4.77 121.20 113.45 1s8a s ILE 83 Ca 0.17 -0.95 0.14 0.00 -2.23 0.00 0.00 60.65 57.78 1s8a s ILE 83 Cb 0.17 -1.67 -0.21 0.00 -1.58 0.00 0.00 42.46 39.17 1s8a s ILE 83 CO 0.54 0.53 0.22 0.47 -1.23 0.00 0.00 174.94 175.47 1s8a n ASP 84 N 3.46 1.52 -3.86 3.58 8.00 0.27 -4.79 116.55 124.73 1s8a n ASP 84 Ca -0.19 0.00 -0.12 0.00 0.71 0.00 0.00 54.79 55.19 1s8a n ASP 84 Cb 0.53 1.36 -0.13 0.00 -0.02 0.00 0.00 41.12 42.85 1s8a n ASP 84 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1s8a s VAL 85 N -2.78 0.00 -0.11 2.53 1.01 -1.07 -3.85 120.40 116.13 1s8a s VAL 85 Ca -0.06 -0.01 0.02 0.00 0.00 0.00 0.00 61.98 61.93 1s8a s VAL 85 Cb 0.08 -0.08 0.01 0.00 0.00 0.00 0.00 36.38 36.39 1s8a s VAL 85 CO 0.61 -0.01 -0.16 -0.22 0.00 0.00 0.00 175.10 175.33 1s8a s LEU 86 N 0.01 1.76 -0.32 3.92 2.96 -0.78 -0.89 118.68 125.33 1s8a s LEU 86 Ca -0.00 -0.44 -0.00 0.00 -0.22 0.00 0.00 54.13 53.47 1s8a s LEU 86 Cb -0.00 -1.12 0.07 0.00 0.50 0.00 0.00 46.19 45.64 1s8a s LEU 86 CO 0.00 0.02 0.02 -0.63 -1.32 0.00 0.00 176.35 174.45 1s8a s ILE 87 N 0.94 2.78 -0.38 6.68 -1.09 -0.08 -1.20 121.20 128.86 1s8a s ILE 87 Ca -0.07 -1.71 0.02 0.00 -2.23 0.00 0.00 60.65 56.66 1s8a s ILE 87 Cb -0.15 -2.73 0.11 0.00 -1.58 0.00 0.00 42.46 38.11 1s8a s ILE 87 CO -0.01 -0.28 0.15 0.12 -1.23 0.00 0.00 174.94 173.69 1s8a s PHE 88 N 1.15 2.35 -1.10 3.97 5.99 -0.10 -1.01 117.98 129.23 1s8a s PHE 88 Ca -0.01 -2.34 -0.17 0.00 0.00 0.00 0.00 56.93 54.41 1s8a s PHE 88 Cb -0.20 -2.12 0.14 0.00 0.00 0.00 0.00 43.02 40.83 1s8a s PHE 88 CO -0.03 -0.85 1.36 -0.06 -0.00 0.00 0.00 175.22 175.64 1s8a s PHE 89 N 0.90 3.21 0.39 10.12 2.99 -0.53 -4.18 117.98 130.89 1s8a s PHE 89 Ca 0.13 -1.71 -0.11 0.00 0.00 0.00 0.00 56.93 55.24 1s8a s PHE 89 Cb -0.21 -4.38 -0.07 0.00 0.00 0.00 0.00 43.02 38.36 1s8a s PHE 89 CO -0.11 -1.52 0.76 1.67 -0.00 0.00 0.00 175.22 176.02 1s8a s TRP 90 N 2.53 3.46 -0.47 0.36 1.48 -1.26 -1.79 118.94 123.24 1s8a s TRP 90 Ca 0.41 1.07 -0.25 0.00 -1.06 0.00 0.00 56.10 56.26 1s8a s TRP 90 Cb -0.03 -2.46 0.03 0.00 -1.16 0.00 0.00 33.47 29.86 1s8a s TRP 90 CO -0.03 -0.08 0.93 0.34 -4.06 0.00 0.00 176.95 174.05 1s8a s ASP 91 N -3.02 6.48 0.00 -2.66 -1.08 -1.26 -4.90 116.67 110.23 1s8a s ASP 91 Ca 0.52 0.07 0.30 0.00 -0.52 0.00 0.00 52.55 52.91 1s8a s ASP 91 Cb -0.10 -2.45 1.53 0.00 -1.46 0.00 0.00 42.92 40.44 1s8a s ASP 91 CO 0.29 -1.08 2.06 -0.81 0.52 0.00 0.00 175.17 176.15 1s8a n PRO 92 N 7.22 0.50 -0.34 4.34 -0.04 -1.26 -3.47 135.00 141.95 1s8a n PRO 92 Ca 0.06 -0.02 0.08 0.00 -0.04 0.00 0.00 63.50 63.58 1s8a n PRO 92 Cb 0.48 -1.50 0.22 0.00 -0.04 0.00 0.00 33.50 32.67 1s8a n PRO 92 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1s8a n LEU 93 N -1.23 3.47 -3.75 1.53 4.77 -1.26 -4.98 117.00 115.54 1s8a n LEU 93 Ca 0.15 -2.91 -0.13 0.00 -0.03 0.00 0.00 56.01 53.09 1s8a n LEU 93 Cb 0.23 -0.48 -0.13 0.00 -2.33 0.00 0.00 43.42 40.71 1s8a n LEU 93 CO 0.23 0.68 -0.15 0.21 -1.33 0.00 0.00 177.39 177.03 1s8a s ASN 94 N -1.99 -0.21 -0.11 -1.43 3.04 -1.23 -5.12 114.94 107.89 1s8a s ASN 94 Ca 0.37 0.44 -0.30 0.00 0.04 0.00 0.00 52.86 53.42 1s8a s ASN 94 Cb 0.30 0.35 -0.03 0.00 -1.54 0.00 0.00 41.25 40.34 1s8a s ASN 94 CO 0.08 -0.14 1.30 0.00 -3.04 0.00 0.00 177.10 175.31 1s8a s ALA 95 N 0.96 3.61 -0.12 1.71 0.00 -1.26 -4.89 121.76 121.76 1s8a s ALA 95 Ca -0.07 0.60 -0.02 0.00 0.00 0.00 0.00 51.96 52.47 1s8a s ALA 95 Cb -0.08 -3.60 -0.03 0.00 0.00 0.00 0.00 23.12 19.40 1s8a s ALA 95 CO -0.06 -1.06 -0.05 0.08 0.00 0.00 0.00 175.76 174.68 1s8a s VAL 96 N 3.09 3.86 0.26 0.00 1.01 -1.26 -5.02 120.40 122.33 1s8a s VAL 96 Ca 0.58 -0.39 -0.03 0.00 0.00 0.00 0.00 61.98 62.14 1s8a s VAL 96 Cb -0.25 -2.64 0.24 0.00 0.00 0.00 0.00 36.38 33.72 1s8a s VAL 96 CO 0.19 0.54 1.82 -0.65 0.00 0.00 0.00 175.10 177.01 1s8a h PRO 97 N 6.06 0.85 -0.99 2.72 0.11 -2.03 -1.46 132.00 137.26 1s8a h PRO 97 Ca -0.39 -0.05 -0.15 0.00 0.11 0.00 0.00 66.00 65.52 1s8a h PRO 97 Cb 1.19 -0.19 -0.09 0.00 0.11 0.00 0.00 31.00 32.02 1s8a h PRO 97 CO 0.58 0.56 0.19 0.00 -0.21 0.00 0.00 178.00 179.12 1s8a n GLN 98 N -4.69 1.47 -0.26 1.05 0.00 -1.26 -4.53 117.38 109.16 1s8a n GLN 98 Ca 0.15 -0.95 0.07 0.00 0.00 0.00 0.00 57.00 56.26 1s8a n GLN 98 Cb 0.29 -1.40 0.20 0.00 0.00 0.00 0.00 30.24 29.33 1s8a n GLN 98 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.06 177.28 1s8a h ASP 99 N 0.40 0.11 -1.01 2.61 -0.00 -1.68 -0.42 116.42 116.43 1s8a h ASP 99 Ca 0.18 0.14 0.03 0.00 -0.00 0.00 0.00 57.03 57.38 1s8a h ASP 99 Cb 1.54 0.16 -0.06 0.00 -0.00 0.00 0.00 39.33 40.98 1s8a h ASP 99 CO 0.33 -0.00 0.66 1.55 -0.00 0.00 0.00 179.24 181.79 1s8a h PRO 100 N 0.32 1.28 -0.73 0.28 0.13 -1.86 -1.19 132.00 130.22 1s8a h PRO 100 Ca 0.44 -0.08 -0.04 0.00 -0.87 0.00 0.00 66.00 65.45 1s8a h PRO 100 Cb 0.74 -0.29 -0.03 0.00 0.13 0.00 0.00 31.00 31.55 1s8a h PRO 100 CO -0.49 0.84 0.29 -0.44 -0.23 0.00 0.00 178.00 177.97 1s8a h ASP 101 N 1.32 1.00 -0.21 1.44 5.19 -1.48 0.81 116.42 124.49 1s8a h ASP 101 Ca 0.39 -0.15 -0.01 0.00 -0.62 0.00 0.00 57.03 56.64 1s8a h ASP 101 Cb -0.07 -0.26 -0.01 0.00 0.18 0.00 0.00 39.33 39.18 1s8a h ASP 101 CO -0.11 0.89 0.09 0.58 -3.12 0.00 0.00 179.24 177.58 1s8a h VAL 102 N 1.06 1.15 -0.45 -1.35 2.07 -0.16 -1.19 116.25 117.38 1s8a h VAL 102 Ca 0.24 -0.45 -0.07 0.00 0.82 0.00 0.00 66.70 67.24 1s8a h VAL 102 Cb 0.21 1.07 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 1s8a h VAL 102 CO -0.02 0.15 0.00 0.11 0.02 0.00 0.00 177.57 177.83 1s8a h LYS 103 N 0.19 0.79 -0.95 1.57 6.56 -1.00 -1.90 116.57 121.83 1s8a h LYS 103 Ca 0.07 -0.25 0.02 0.00 -1.06 0.00 0.00 60.65 59.43 1s8a h LYS 103 Cb 0.15 -0.07 -0.05 0.00 -0.57 0.00 0.00 32.23 31.69 1s8a h LYS 103 CO -0.01 0.85 0.63 0.00 -2.06 0.00 0.00 179.45 178.86 1s8a h ALA 104 N 0.91 1.22 -0.30 3.86 0.00 -0.75 0.17 119.26 124.37 1s8a h ALA 104 Ca 0.13 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 1s8a h ALA 104 Cb 0.49 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1s8a h ALA 104 CO 0.02 0.58 -0.02 1.25 0.00 0.00 0.00 179.25 181.08 1s8a h LEU 105 N 1.27 0.55 -1.06 0.00 5.85 -1.03 -1.59 115.31 119.29 1s8a h LEU 105 Ca 0.36 -0.33 -0.07 0.00 0.84 0.00 0.00 57.88 58.68 1s8a h LEU 105 Cb -0.11 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 40.75 1s8a h LEU 105 CO -0.09 0.74 -0.11 -0.07 -0.34 0.00 0.00 178.44 178.58 1s8a h LEU 106 N 0.34 0.52 -0.36 2.25 3.38 -0.95 -1.84 115.31 118.66 1s8a h LEU 106 Ca 0.08 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1s8a h LEU 106 Cb 0.48 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 1s8a h LEU 106 CO 0.02 0.67 0.12 -0.09 0.09 0.00 0.00 178.44 179.25 1s8a h ARG 107 N 0.50 0.55 -0.60 1.13 2.43 -0.42 -1.71 114.38 116.26 1s8a h ARG 107 Ca 0.09 -0.11 -0.06 0.00 -0.81 0.00 0.00 59.98 59.09 1s8a h ARG 107 Cb 0.49 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.93 1s8a h ARG 107 CO 0.03 0.56 0.15 -0.07 -1.51 0.00 0.00 179.97 179.12 1s8a h LEU 108 N 0.42 0.92 -1.15 3.80 3.38 -1.03 -0.30 115.31 121.35 1s8a h LEU 108 Ca 0.12 -0.23 0.06 0.00 0.09 0.00 0.00 57.88 57.91 1s8a h LEU 108 Cb 0.23 -0.24 -0.06 0.00 0.09 0.00 0.00 40.66 40.69 1s8a h LEU 108 CO -0.01 0.91 0.58 0.00 0.09 0.00 0.00 178.44 180.02 1s8a h ALA 109 N 1.04 1.51 0.06 1.53 0.00 -1.17 0.11 119.26 122.33 1s8a h ALA 109 Ca 0.19 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 1s8a h ALA 109 Cb 0.35 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1s8a h ALA 109 CO 0.00 0.36 -0.03 1.15 0.00 0.00 0.00 179.25 180.74 1s8a h THR 110 N 1.03 1.21 -0.36 0.00 2.02 -0.80 -2.79 112.91 113.24 1s8a h THR 110 Ca 0.38 -0.95 0.06 0.00 0.77 0.00 0.00 66.41 66.67 1s8a h THR 110 Cb 0.18 1.83 -0.05 0.00 -1.74 0.00 0.00 68.15 68.36 1s8a h THR 110 CO -0.14 0.24 0.02 0.58 0.37 0.00 0.00 175.52 176.59 1s8a h VAL 111 N -0.50 0.76 0.00 3.16 2.07 -0.41 -1.79 116.25 119.55 1s8a h VAL 111 Ca -0.01 -0.04 0.00 0.00 0.82 0.00 0.00 66.70 67.47 1s8a h VAL 111 Cb 0.44 0.62 0.00 0.00 -1.52 0.00 0.00 31.29 30.84 1s8a h VAL 111 CO 0.01 0.02 0.00 0.79 0.02 0.00 0.00 177.57 178.42 1s8a n TRP 112 N -5.15 0.00 -3.80 1.57 7.02 0.33 -4.62 117.44 112.78 1s8a n TRP 112 Ca 0.01 0.00 -0.23 0.00 -1.02 0.00 0.00 57.50 56.26 1s8a n TRP 112 Cb 0.18 0.00 0.01 0.00 -2.42 0.00 0.00 31.31 29.08 1s8a n TRP 112 CO 0.00 0.00 0.00 -1.71 -2.02 0.00 0.00 177.69 173.96 1s8a n ASN 113 N -0.79 -1.05 -4.79 -0.99 5.15 -0.67 -4.82 115.26 107.30 1s8a n ASN 113 Ca 0.14 -0.89 -0.25 0.00 -0.60 0.00 0.00 54.58 52.98 1s8a n ASN 113 Cb 0.06 -3.68 -0.05 0.00 -0.53 0.00 0.00 39.78 35.57 1s8a n ASN 113 CO 0.00 0.00 0.00 0.27 1.40 0.00 0.00 177.26 178.93 1s8a s ILE 114 N -3.75 4.39 0.25 -1.44 -4.36 -1.12 -4.87 121.20 110.30 1s8a s ILE 114 Ca 0.04 -1.22 -0.31 0.00 -0.26 0.00 0.00 60.65 58.91 1s8a s ILE 114 Cb -0.02 -3.28 -0.11 0.00 1.25 0.00 0.00 42.46 40.30 1s8a s ILE 114 CO 0.84 -0.18 1.61 -2.84 0.24 0.00 0.00 174.94 174.61 1s8a s PRO 115 N -3.31 4.15 -0.01 0.37 0.02 -1.25 -4.84 135.00 130.13 1s8a s PRO 115 Ca 0.31 2.53 0.00 0.00 0.02 0.00 0.00 61.00 63.87 1s8a s PRO 115 Cb -0.09 -3.06 0.01 0.00 0.02 0.00 0.00 34.50 31.38 1s8a s PRO 115 CO 0.23 -0.64 0.00 0.08 -0.33 0.00 0.00 177.00 176.35 1s8a s VAL 116 N 0.43 0.07 -0.05 3.83 1.01 -1.26 -1.86 120.40 122.57 1s8a s VAL 116 Ca 0.67 0.05 0.04 0.00 0.00 0.00 0.00 61.98 62.74 1s8a s VAL 116 Cb -0.47 -0.13 -0.00 0.00 0.00 0.00 0.00 36.38 35.78 1s8a s VAL 116 CO 0.41 0.07 -0.19 0.00 0.00 0.00 0.00 175.10 175.39 1s8a s ALA 117 N 0.52 1.72 -0.67 5.51 0.00 -0.34 -4.97 121.76 123.52 1s8a s ALA 117 Ca -0.05 -0.78 0.06 0.00 0.00 0.00 0.00 51.96 51.20 1s8a s ALA 117 Cb -0.07 -0.58 0.03 0.00 0.00 0.00 0.00 23.12 22.50 1s8a s ALA 117 CO -0.01 0.29 0.63 0.25 0.00 0.00 0.00 175.76 176.92 1s8a n THR 118 N 3.21 0.00 -4.08 0.00 -2.24 -1.26 -0.92 114.28 108.99 1s8a n THR 118 Ca -0.18 -0.49 -0.10 0.00 -2.27 0.00 0.00 64.05 61.00 1s8a n THR 118 Cb 0.53 1.11 -0.07 0.00 -2.10 0.00 0.00 70.33 69.79 1s8a n THR 118 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1s8a s ASN 119 N -0.60 0.04 0.12 3.42 2.20 -1.26 -4.32 114.94 114.54 1s8a s ASN 119 Ca 0.06 -1.13 -0.18 0.00 -0.94 0.00 0.00 52.86 50.67 1s8a s ASN 119 Cb 0.05 0.51 -0.04 0.00 -2.00 0.00 0.00 41.25 39.77 1s8a s ASN 119 CO 0.09 -1.02 1.68 0.58 -2.94 0.00 0.00 177.10 175.49 1s8a h VAL 120 N 2.40 1.16 -0.56 3.54 2.07 -1.98 -1.42 116.25 121.46 1s8a h VAL 120 Ca -0.30 -0.48 0.09 0.00 0.82 0.00 0.00 66.70 66.83 1s8a h VAL 120 Cb 1.25 0.90 -0.07 0.00 -1.52 0.00 0.00 31.29 31.85 1s8a h VAL 120 CO 0.43 0.17 0.18 0.00 0.02 0.00 0.00 177.57 178.37 1s8a h ALA 121 N 0.99 0.69 -0.45 1.67 0.00 -1.99 0.14 119.26 120.31 1s8a h ALA 121 Ca 0.11 0.09 -0.14 0.00 0.00 0.00 0.00 54.91 54.96 1s8a h ALA 121 Cb 0.14 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1s8a h ALA 121 CO -0.01 -0.23 -0.27 1.15 0.00 0.00 0.00 179.25 179.89 1s8a h THR 122 N 0.35 1.27 -0.93 0.00 2.02 -1.96 -2.53 112.91 111.13 1s8a h THR 122 Ca 0.28 -1.43 -0.01 0.00 0.77 0.00 0.00 66.41 66.02 1s8a h THR 122 Cb 0.35 1.20 -0.05 0.00 -1.74 0.00 0.00 68.15 67.92 1s8a h THR 122 CO -0.30 0.49 0.56 0.00 0.37 0.00 0.00 175.52 176.64 1s8a h ALA 123 N 0.87 1.19 -0.36 6.16 0.00 -0.29 -1.74 119.26 125.09 1s8a h ALA 123 Ca 0.10 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 1s8a h ALA 123 Cb 0.84 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1s8a h ALA 123 CO 0.07 0.65 -0.04 -0.44 0.00 0.00 0.00 179.25 179.49 1s8a h ASP 124 N 1.29 0.65 -0.48 0.00 3.32 -0.62 -2.01 116.42 118.58 1s8a h ASP 124 Ca 0.33 -0.34 -0.04 0.00 0.02 0.00 0.00 57.03 57.01 1s8a h ASP 124 Cb -0.05 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.30 1s8a h ASP 124 CO -0.06 0.84 0.16 -0.26 -1.72 0.00 0.00 179.24 178.20 1s8a h PHE 125 N 0.46 0.81 0.03 4.55 -1.00 -1.22 -2.54 116.94 118.03 1s8a h PHE 125 Ca 0.10 -0.06 -0.00 0.00 2.81 0.00 0.00 57.97 60.81 1s8a h PHE 125 Cb 0.53 -0.24 0.00 0.00 3.61 0.00 0.00 35.95 39.84 1s8a h PHE 125 CO 0.04 0.66 -0.02 0.82 -1.61 0.00 0.00 178.31 178.21 1s8a h ILE 126 N 0.78 1.32 0.00 -0.55 2.04 -1.22 -2.80 117.51 117.08 1s8a h ILE 126 Ca 0.18 -1.17 -0.03 0.00 1.00 0.00 0.00 64.86 64.84 1s8a h ILE 126 Cb 0.23 2.10 -0.00 0.00 -0.74 0.00 0.00 36.82 38.41 1s8a h ILE 126 CO -0.01 0.30 -0.13 -0.29 0.00 0.00 0.00 178.15 178.01 1s8a h ILE 127 N -0.56 0.48 0.00 -0.67 2.10 -1.35 -2.54 117.51 114.97 1s8a h ILE 127 Ca -0.00 -0.67 0.00 0.00 1.08 0.00 0.00 64.86 65.26 1s8a h ILE 127 Cb 0.52 1.46 0.00 0.00 -1.09 0.00 0.00 36.82 37.71 1s8a h ILE 127 CO 0.01 0.13 -0.66 1.56 -1.08 0.00 0.00 178.15 178.11 1s8a h GLN 128 N 0.00 0.00 -6.71 2.19 4.20 -1.50 -3.47 115.11 109.83 1s8a h GLN 128 Ca -0.00 0.00 -0.56 0.00 0.06 0.00 0.00 58.65 58.15 1s8a h GLN 128 Cb 0.45 0.00 0.09 0.00 0.30 0.00 0.00 27.48 28.32 1s8a h GLN 128 CO 0.02 0.00 0.71 0.45 -0.67 0.00 0.00 178.83 179.33 1s8a n SER 129 N -2.59 3.22 -0.35 1.46 2.88 -0.96 -4.90 113.62 112.39 1s8a n SER 129 Ca 0.02 1.16 0.10 0.00 -1.33 0.00 0.00 58.87 58.82 1s8a n SER 129 Cb 0.51 -1.51 0.28 0.00 -0.75 0.00 0.00 64.21 62.74 1s8a n SER 129 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 1s8a h PRO 130 N 4.12 0.81 0.00 -1.46 0.13 -1.90 -1.43 132.00 132.26 1s8a h PRO 130 Ca -0.46 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 1s8a h PRO 130 Cb 1.26 -0.18 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1s8a h PRO 130 CO 0.75 0.53 0.00 0.72 -0.23 0.00 0.00 178.00 179.77 1s8a n HIS 131 N -4.73 0.00 0.10 1.56 8.25 -1.26 -3.48 115.22 115.67 1s8a n HIS 131 Ca 0.21 0.00 0.03 0.00 -0.26 0.00 0.00 57.72 57.70 1s8a n HIS 131 Cb 0.47 0.00 0.41 0.00 1.12 0.00 0.00 29.99 32.00 1s8a n HIS 131 CO 0.00 0.00 0.00 0.35 0.64 0.00 0.00 176.34 177.33 1s8a h PHE 132 N 0.00 0.29 -0.47 4.41 3.57 -1.55 -2.55 116.94 120.65 1s8a h PHE 132 Ca 0.00 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1s8a h PHE 132 Cb 0.00 -0.09 0.00 0.00 2.79 0.00 0.00 35.95 38.65 1s8a h PHE 132 CO 0.00 0.34 0.00 0.09 -2.23 0.00 0.00 178.31 176.51 1s8a n ASN 133 N -4.33 3.62 -4.60 0.41 3.02 -1.23 -4.76 115.26 107.40 1s8a n ASN 133 Ca -0.00 -2.24 -0.23 0.00 -0.03 0.00 0.00 54.58 52.08 1s8a n ASN 133 Cb 0.21 -0.39 -0.08 0.00 -0.61 0.00 0.00 39.78 38.91 1s8a n ASN 133 CO 0.00 0.00 0.00 -1.81 -2.62 0.00 0.00 177.26 172.83 1s8a s ASP 134 N -1.12 4.30 0.17 6.41 -0.00 -0.96 -4.68 116.67 120.78 1s8a s ASP 134 Ca 0.36 -0.74 -0.30 0.00 -0.00 0.00 0.00 52.55 51.87 1s8a s ASP 134 Cb 0.22 -0.71 -0.08 0.00 -0.00 0.00 0.00 42.92 42.35 1s8a s ASP 134 CO 0.20 0.01 1.22 0.00 -0.00 0.00 0.00 175.17 176.61 1s8a s ALA 135 N -2.35 3.45 -0.03 5.23 0.00 -1.26 -4.18 121.76 122.63 1s8a s ALA 135 Ca 0.31 0.97 0.02 0.00 0.00 0.00 0.00 51.96 53.26 1s8a s ALA 135 Cb -0.06 -3.43 0.01 0.00 0.00 0.00 0.00 23.12 19.63 1s8a s ALA 135 CO 0.19 -0.42 -0.07 0.08 0.00 0.00 0.00 175.76 175.54 1s8a s VAL 136 N 0.16 0.64 -0.05 0.00 1.01 -0.03 -4.92 120.40 117.21 1s8a s VAL 136 Ca 0.55 -0.27 -0.19 0.00 0.00 0.00 0.00 61.98 62.06 1s8a s VAL 136 Cb -0.33 -0.59 -0.05 0.00 0.00 0.00 0.00 36.38 35.41 1s8a s VAL 136 CO 0.36 0.21 0.55 -1.81 0.00 0.00 0.00 175.10 174.41 1s8a s ASP 137 N 0.30 6.86 0.10 3.32 1.11 -1.26 0.16 116.67 127.25 1s8a s ASP 137 Ca -0.04 1.02 0.07 0.00 0.18 0.00 0.00 52.55 53.77 1s8a s ASP 137 Cb -0.09 -2.33 -0.03 0.00 1.07 0.00 0.00 42.92 41.54 1s8a s ASP 137 CO 0.00 0.06 -0.17 0.27 1.18 0.00 0.00 175.17 176.52 1s8a s ILE 138 N 0.13 1.42 -0.24 0.77 -4.36 0.11 -4.94 121.20 114.08 1s8a s ILE 138 Ca 0.29 -1.50 -0.24 0.00 -0.26 0.00 0.00 60.65 58.94 1s8a s ILE 138 Cb -0.17 -1.38 -0.01 0.00 1.25 0.00 0.00 42.46 42.16 1s8a s ILE 138 CO 0.14 -0.20 0.81 -0.76 0.24 0.00 0.00 174.94 175.17 1s8a s LEU 139 N -1.97 4.08 0.25 0.37 1.43 -1.26 -1.20 118.68 120.38 1s8a s LEU 139 Ca 0.04 1.00 0.08 0.00 -1.03 0.00 0.00 54.13 54.23 1s8a s LEU 139 Cb -0.09 -3.15 -0.05 0.00 0.03 0.00 0.00 46.19 42.93 1s8a s LEU 139 CO 0.03 -0.49 -0.13 0.27 0.23 0.00 0.00 176.35 176.27 1s8a s ILE 140 N 2.77 1.90 0.36 -0.59 -4.36 0.44 -4.69 121.20 117.03 1s8a s ILE 140 Ca 0.34 -2.23 -0.27 0.00 -0.26 0.00 0.00 60.65 58.24 1s8a s ILE 140 Cb -0.15 -2.27 -0.09 0.00 1.25 0.00 0.00 42.46 41.20 1s8a s ILE 140 CO 0.08 -0.43 1.18 -2.16 0.24 0.00 0.00 174.94 173.84 1s8a s PRO 141 N -3.64 4.24 -0.86 0.37 0.04 -1.26 0.16 135.00 134.04 1s8a s PRO 141 Ca 0.27 1.90 -0.24 0.00 0.04 0.00 0.00 61.00 62.97 1s8a s PRO 141 Cb 0.00 -2.85 0.06 0.00 0.04 0.00 0.00 34.50 31.74 1s8a s PRO 141 CO 0.11 -0.18 1.28 0.34 0.04 0.00 0.00 177.00 178.59 1s8a s ASP 142 N -0.97 6.36 0.20 6.66 -1.08 -0.60 -4.62 116.67 122.62 1s8a s ASP 142 Ca 0.53 -1.14 -0.11 0.00 -0.52 0.00 0.00 52.55 51.31 1s8a s ASP 142 Cb -0.32 -2.52 0.14 0.00 -1.46 0.00 0.00 42.92 38.76 1s8a s ASP 142 CO 0.42 -1.55 1.85 0.22 0.52 0.00 0.00 175.17 176.63 1s8a h TYR 143 N 9.71 0.78 0.03 -5.34 3.20 -1.92 -0.91 116.97 122.52 1s8a h TYR 143 Ca -0.03 0.02 0.03 0.00 3.14 0.00 0.00 58.73 61.89 1s8a h TYR 143 Cb 1.03 -0.26 -0.04 0.00 1.54 0.00 0.00 36.73 39.00 1s8a h TYR 143 CO 1.17 0.46 -0.28 1.96 -1.64 0.00 0.00 178.16 179.83 1s8a h GLN 144 N 0.83 -0.43 -0.68 1.82 1.08 -1.99 0.41 115.11 116.15 1s8a h GLN 144 Ca 0.25 0.03 -0.02 0.00 -1.45 0.00 0.00 58.65 57.46 1s8a h GLN 144 Cb -0.03 0.10 -0.03 0.00 -0.05 0.00 0.00 27.48 27.47 1s8a h GLN 144 CO -0.08 -0.29 0.36 0.00 -0.95 0.00 0.00 178.83 177.88 1s8a h ARG 145 N -0.45 0.95 0.19 1.46 2.47 -1.94 -0.31 114.38 116.75 1s8a h ARG 145 Ca 0.05 -0.12 0.01 0.00 -1.26 0.00 0.00 59.98 58.67 1s8a h ARG 145 Cb 0.52 -0.18 -0.02 0.00 -1.65 0.00 0.00 29.97 28.63 1s8a h ARG 145 CO -0.22 0.72 -0.22 -0.92 0.56 0.00 0.00 179.97 179.88 1s8a h TYR 146 N 0.93 -0.59 -0.91 3.04 3.20 -0.51 -1.88 116.97 120.26 1s8a h TYR 146 Ca 0.24 0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.10 1s8a h TYR 146 Cb 0.05 0.24 -0.04 0.00 1.54 0.00 0.00 36.73 38.52 1s8a h TYR 146 CO -0.00 -0.33 0.49 1.25 -1.64 0.00 0.00 178.16 177.93 1s8a h LEU 147 N -0.46 1.13 -0.86 2.82 5.85 -0.03 -2.61 115.31 121.15 1s8a h LEU 147 Ca 0.01 -0.10 0.05 0.00 0.84 0.00 0.00 57.88 58.68 1s8a h LEU 147 Cb 0.45 -0.29 -0.06 0.00 0.37 0.00 0.00 40.66 41.13 1s8a h LEU 147 CO -0.08 0.91 0.54 0.00 -0.34 0.00 0.00 178.44 179.47 1s8a h ALA 148 N 1.27 1.16 0.00 1.25 0.00 -0.73 -1.08 119.26 121.13 1s8a h ALA 148 Ca 0.32 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 55.14 1s8a h ALA 148 Cb 0.03 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 1s8a h ALA 148 CO -0.05 0.31 -0.35 -0.44 0.00 0.00 0.00 179.25 178.72 1s8a h ASP 149 N 1.00 0.00 -0.02 0.00 3.32 -0.99 -2.41 116.42 117.31 1s8a h ASP 149 Ca 0.36 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 57.30 1s8a h ASP 149 Cb 0.12 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.66 1s8a h ASP 149 CO -0.16 0.35 -0.34 0.03 -1.72 0.00 0.00 179.24 177.40 1s8a h ARG 150 N 0.00 0.50 -0.35 3.56 2.47 -0.89 -2.96 114.38 116.72 1s8a h ARG 150 Ca -0.00 -0.23 0.00 0.00 -1.26 0.00 0.00 59.98 58.49 1s8a h ARG 150 Cb 0.68 -0.01 0.00 0.00 -1.65 0.00 0.00 29.97 28.99 1s8a h ARG 150 CO 0.05 0.78 0.00 1.28 0.56 0.00 0.00 179.97 182.64 1s8a n LEU 151 N -4.06 2.63 0.00 3.04 4.77 -0.84 -5.12 117.00 117.42 1s8a n LEU 151 Ca -0.01 -1.18 0.01 0.00 -0.03 0.00 0.00 56.01 54.80 1s8a n LEU 151 Cb 0.47 -0.23 0.08 0.00 -2.33 0.00 0.00 43.42 41.41 1s8a n LEU 151 CO 0.44 0.59 0.32 0.29 -1.33 0.00 0.00 177.39 177.70