#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 4.51 0.38 3.17 2.56 -1.26 -4.99 118.70 123.06 1s8a s GLU 2 Ca 0.00 1.37 0.08 0.00 0.00 0.00 0.00 54.97 56.42 1s8a s GLU 2 Cb 0.00 -3.48 -0.05 0.00 2.00 0.00 0.00 34.13 32.60 1s8a s GLU 2 CO 0.00 -0.12 0.12 -0.51 -0.56 0.00 0.00 175.26 174.20 1s8a s LEU 3 N 1.27 3.11 0.00 2.70 1.43 -1.26 0.13 118.68 126.06 1s8a s LEU 3 Ca 0.50 -0.99 -0.01 0.00 -1.03 0.00 0.00 54.13 52.60 1s8a s LEU 3 Cb -0.20 -1.48 0.01 0.00 0.03 0.00 0.00 46.19 44.55 1s8a s LEU 3 CO 0.24 -0.40 0.24 1.07 0.23 0.00 0.00 176.35 177.74 1s8a n THR 4 N -1.14 0.00 -4.40 5.49 5.66 0.40 -4.59 114.28 115.70 1s8a n THR 4 Ca -0.02 -0.82 -0.25 0.00 -3.05 0.00 0.00 64.05 59.91 1s8a n THR 4 Cb 0.63 0.52 -0.11 0.00 -1.55 0.00 0.00 70.33 69.82 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 -2.61 2.21 0.05 1.09 -4.23 -1.26 -0.99 115.64 109.90 1s8a s THR 5 Ca 0.13 -2.08 0.02 0.00 -1.18 0.00 0.00 61.69 58.59 1s8a s THR 5 Cb -0.01 -2.08 -0.03 0.00 1.34 0.00 0.00 72.50 71.73 1s8a s THR 5 CO 0.10 -0.24 -0.08 -0.60 -0.54 0.00 0.00 174.62 173.26 1s8a s ARG 6 N -2.89 0.58 -0.26 3.99 3.52 -0.28 -4.90 118.95 118.72 1s8a s ARG 6 Ca 0.21 -0.82 -0.01 0.00 -0.13 0.00 0.00 55.73 54.98 1s8a s ARG 6 Cb -0.07 -0.34 0.03 0.00 -1.56 0.00 0.00 34.95 33.02 1s8a s ARG 6 CO 0.10 0.06 -0.06 0.99 -0.81 0.00 0.00 175.30 175.58 1s8a s THR 7 N -1.53 2.84 0.06 4.11 2.01 -1.26 -0.54 115.64 121.34 1s8a s THR 7 Ca -0.08 -1.12 -0.31 0.00 0.31 0.00 0.00 61.69 60.50 1s8a s THR 7 Cb -0.09 -2.49 -0.06 0.00 0.01 0.00 0.00 72.50 69.88 1s8a s THR 7 CO 0.00 0.14 1.18 -0.76 -0.69 0.00 0.00 174.62 174.49 1s8a s LEU 8 N 1.30 4.38 0.71 4.42 1.43 0.42 -4.87 118.68 126.46 1s8a s LEU 8 Ca -0.01 2.00 -0.14 0.00 -1.03 0.00 0.00 54.13 54.95 1s8a s LEU 8 Cb -0.17 -3.58 0.02 0.00 0.03 0.00 0.00 46.19 42.49 1s8a s LEU 8 CO -0.04 -0.45 1.12 -2.16 0.23 0.00 0.00 176.35 175.05 1s8a s PRO 9 N 0.98 2.51 0.37 1.29 0.04 -1.26 -1.44 135.00 137.50 1s8a s PRO 9 Ca 0.58 1.38 0.07 0.00 0.04 0.00 0.00 61.00 63.07 1s8a s PRO 9 Cb -0.29 -1.91 0.77 0.00 0.04 0.00 0.00 34.50 33.11 1s8a s PRO 9 CO 0.29 -1.48 1.97 0.00 0.04 0.00 0.00 177.00 177.83 1s8a h ALA 10 N -0.38 1.73 -1.96 8.56 0.00 -1.82 -3.28 119.26 122.11 1s8a h ALA 10 Ca -0.46 -0.02 -0.70 0.00 0.00 0.00 0.00 54.91 53.73 1s8a h ALA 10 Cb 1.25 -0.18 -0.19 0.00 0.00 0.00 0.00 17.79 18.67 1s8a h ALA 10 CO 0.52 0.17 0.36 0.50 0.00 0.00 0.00 179.25 180.80 1s8a s ARG 11 N -5.64 3.24 0.55 0.00 3.52 -1.26 -4.32 118.95 115.05 1s8a s ARG 11 Ca -0.09 -1.46 -0.18 0.00 -0.13 0.00 0.00 55.73 53.87 1s8a s ARG 11 Cb 0.19 -4.43 -0.05 0.00 -1.56 0.00 0.00 34.95 29.10 1s8a s ARG 11 CO 0.77 -1.62 1.06 0.15 -0.81 0.00 0.00 175.30 174.85 1s8a s LYS 12 N 2.67 3.47 -0.40 5.12 -0.14 -1.24 -4.82 119.74 124.42 1s8a s LYS 12 Ca 0.19 1.31 -0.12 0.00 -1.36 0.00 0.00 55.97 55.99 1s8a s LYS 12 Cb -0.17 -2.05 0.03 0.00 -1.68 0.00 0.00 37.83 33.96 1s8a s LYS 12 CO 0.02 -0.70 0.25 -1.01 -0.76 0.00 0.00 175.35 173.15 1s8a s HIS 13 N -2.21 3.25 -0.14 3.18 3.76 -1.26 -1.91 115.29 119.96 1s8a s HIS 13 Ca 0.66 -0.88 -0.05 0.00 -0.15 0.00 0.00 55.06 54.64 1s8a s HIS 13 Cb -0.17 -2.56 -0.03 0.00 1.11 0.00 0.00 32.58 30.92 1s8a s HIS 13 CO 0.30 -0.65 0.02 0.42 -0.85 0.00 0.00 174.74 173.97 1s8a s ILE 14 N 1.59 4.40 -0.14 0.60 1.01 0.23 -0.39 121.20 128.51 1s8a s ILE 14 Ca 0.03 -0.19 -0.04 0.00 0.00 0.00 0.00 60.65 60.45 1s8a s ILE 14 Cb -0.20 -2.92 -0.03 0.00 0.01 0.00 0.00 42.46 39.31 1s8a s ILE 14 CO 0.07 0.52 0.02 0.00 0.00 0.00 0.00 174.94 175.56 1s8a s ALA 15 N -0.06 3.30 -0.19 9.38 0.00 -0.36 0.38 121.76 134.21 1s8a s ALA 15 Ca 0.04 -0.78 0.01 0.00 0.00 0.00 0.00 51.96 51.24 1s8a s ALA 15 Cb -0.13 -1.67 0.03 0.00 0.00 0.00 0.00 23.12 21.35 1s8a s ALA 15 CO 0.02 0.37 -0.18 -0.51 0.00 0.00 0.00 175.76 175.46 1s8a s LEU 16 N -0.20 2.26 -0.01 0.00 1.43 0.50 -0.76 118.68 121.90 1s8a s LEU 16 Ca 0.06 -0.74 0.01 0.00 -1.03 0.00 0.00 54.13 52.43 1s8a s LEU 16 Cb -0.12 -1.45 0.00 0.00 0.03 0.00 0.00 46.19 44.65 1s8a s LEU 16 CO 0.02 -0.04 -0.04 -0.69 0.23 0.00 0.00 176.35 175.83 1s8a s VAL 17 N 1.29 0.36 -0.14 -1.59 1.01 0.51 -3.26 120.40 118.58 1s8a s VAL 17 Ca 0.03 -0.17 -0.19 0.00 0.00 0.00 0.00 61.98 61.65 1s8a s VAL 17 Cb -0.14 -0.32 0.05 0.00 0.00 0.00 0.00 36.38 35.96 1s8a s VAL 17 CO -0.12 0.11 0.49 0.00 0.00 0.00 0.00 175.10 175.59 1s8a s ALA 18 N 0.04 -1.24 0.57 5.51 0.00 -1.26 -0.47 121.76 124.91 1s8a s ALA 18 Ca 0.00 1.22 -0.14 0.00 0.00 0.00 0.00 51.96 53.03 1s8a s ALA 18 Cb -0.04 -0.56 -0.05 0.00 0.00 0.00 0.00 23.12 22.47 1s8a s ALA 18 CO -0.00 -0.26 1.02 -1.01 0.00 0.00 0.00 175.76 175.50 1s8a s HIS 19 N -0.21 3.38 0.24 0.00 3.76 -0.66 -4.75 115.29 117.07 1s8a s HIS 19 Ca -0.04 1.43 -0.12 0.00 -0.15 0.00 0.00 55.06 56.18 1s8a s HIS 19 Cb -0.03 -2.82 0.34 0.00 1.11 0.00 0.00 32.58 31.17 1s8a s HIS 19 CO 0.03 -0.66 1.59 -0.44 -0.85 0.00 0.00 174.74 174.40 1s8a h ASP 20 N 0.36 -0.86 0.50 1.40 3.32 -2.01 0.27 116.42 119.41 1s8a h ASP 20 Ca -0.46 0.26 0.00 0.00 0.02 0.00 0.00 57.03 56.85 1s8a h ASP 20 Cb 1.19 0.54 0.00 0.00 0.22 0.00 0.00 39.33 41.29 1s8a h ASP 20 CO 0.60 -0.28 0.00 1.41 -1.72 0.00 0.00 179.24 179.25 1s8a n HIS 21 N -5.53 0.64 0.59 4.55 8.25 -1.26 -2.49 115.22 119.97 1s8a n HIS 21 Ca 0.12 0.27 0.06 0.00 -0.26 0.00 0.00 57.72 57.91 1s8a n HIS 21 Cb 0.42 -0.94 -0.03 0.00 1.12 0.00 0.00 29.99 30.56 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 0.81 -0.10 -0.95 0.00 1.57 -0.92 -1.12 116.57 115.86 1s8a h LYS 23 Ca 0.00 0.01 0.07 0.00 -1.87 0.00 0.00 60.65 58.86 1s8a h LYS 23 Cb 0.38 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 32.65 1s8a h LYS 23 CO 0.00 -0.07 0.60 1.96 -0.57 0.00 0.00 179.45 181.37 1s8a h GLN 24 N -0.11 1.05 -0.11 3.15 4.20 -1.83 0.20 115.11 121.66 1s8a h GLN 24 Ca 0.15 -0.06 -0.06 0.00 0.06 0.00 0.00 58.65 58.74 1s8a h GLN 24 Cb 0.34 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 27.87 1s8a h GLN 24 CO -0.36 0.70 -0.20 1.98 -0.67 0.00 0.00 178.83 180.27 1s8a h MET 25 N 1.08 0.18 -0.03 1.46 1.85 -1.63 -1.39 114.93 116.45 1s8a h MET 25 Ca 0.42 -0.05 -0.23 0.00 -0.61 0.00 0.00 59.70 59.23 1s8a h MET 25 Cb 0.19 -0.02 0.01 0.00 0.43 0.00 0.00 31.60 32.21 1s8a h MET 25 CO -0.18 0.38 -0.92 1.25 -0.40 0.00 0.00 176.91 177.04 1s8a h LEU 26 N 0.17 0.69 0.10 3.39 5.85 0.30 -2.54 115.31 123.27 1s8a h LEU 26 Ca 0.03 -0.53 -0.00 0.00 0.84 0.00 0.00 57.88 58.22 1s8a h LEU 26 Cb 0.46 -0.21 0.00 0.00 0.37 0.00 0.00 40.66 41.28 1s8a h LEU 26 CO 0.03 1.32 -0.05 0.24 -0.34 0.00 0.00 178.44 179.65 1s8a h MET 27 N 0.33 -0.12 -0.80 1.25 2.86 -0.23 0.78 114.93 118.99 1s8a h MET 27 Ca -0.08 0.01 0.01 0.00 -2.06 0.00 0.00 59.70 57.57 1s8a h MET 27 Cb 1.56 0.03 -0.04 0.00 0.06 0.00 0.00 31.60 33.20 1s8a h MET 27 CO 0.17 -0.08 0.53 1.03 1.06 0.00 0.00 176.91 179.62 1s8a h SER 28 N -0.13 0.91 -0.43 1.22 0.87 -1.32 -0.91 113.55 113.76 1s8a h SER 28 Ca -0.01 -0.02 -0.14 0.00 -1.23 0.00 0.00 61.79 60.38 1s8a h SER 28 Cb 0.10 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.82 1s8a h SER 28 CO 0.02 0.66 -0.28 -0.25 -0.53 0.00 0.00 176.83 176.45 1s8a h TRP 29 N 1.08 1.11 0.24 2.24 7.01 -1.00 -1.86 115.95 124.77 1s8a h TRP 29 Ca 0.29 -0.30 -0.01 0.00 2.11 0.00 0.00 58.89 60.98 1s8a h TRP 29 Cb -0.12 -0.25 0.00 0.00 -2.10 0.00 0.00 29.16 26.70 1s8a h TRP 29 CO -0.00 1.12 -0.12 0.28 -2.79 0.00 0.00 178.44 176.93 1s8a h VAL 30 N 0.79 0.82 -0.41 2.65 2.07 -0.17 -2.71 116.25 119.28 1s8a h VAL 30 Ca 0.09 -0.42 -0.01 0.00 0.82 0.00 0.00 66.70 67.18 1s8a h VAL 30 Cb 0.87 1.06 -0.02 0.00 -1.52 0.00 0.00 31.29 31.68 1s8a h VAL 30 CO 0.08 0.09 0.20 -0.33 0.02 0.00 0.00 177.57 177.63 1s8a h GLU 31 N -0.54 0.56 0.00 1.57 5.08 -1.23 0.33 114.58 120.35 1s8a h GLU 31 Ca -0.03 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1s8a h GLU 31 Cb 0.40 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.53 1s8a h GLU 31 CO 0.05 0.44 -0.06 -0.09 -1.00 0.00 0.00 179.01 178.36 1s8a h ARG 32 N 0.57 0.00 0.00 2.33 2.43 -1.23 -2.89 114.38 115.59 1s8a h ARG 32 Ca 0.14 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.31 1s8a h ARG 32 Cb 0.06 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.61 1s8a h ARG 32 CO -0.02 0.06 -0.01 0.72 -1.51 0.00 0.00 179.97 179.21 1s8a n HIS 33 N -3.26 0.00 -0.29 2.20 8.25 -0.26 -4.83 115.22 117.03 1s8a n HIS 33 Ca -0.01 -0.66 0.11 0.00 -0.26 0.00 0.00 57.72 56.90 1s8a n HIS 33 Cb 0.25 -0.09 0.26 0.00 1.12 0.00 0.00 29.99 31.54 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 0.00 0.21 -0.65 -0.41 4.15 -0.20 -0.84 115.11 117.37 1s8a h GLN 34 Ca 0.00 -0.01 0.12 0.00 0.77 0.00 0.00 58.65 59.53 1s8a h GLN 34 Cb 0.71 -0.05 -0.09 0.00 0.21 0.00 0.00 27.48 28.26 1s8a h GLN 34 CO 0.00 0.14 0.17 -1.35 -1.93 0.00 0.00 178.83 175.86 1s8a h PRO 35 N 0.22 0.30 0.01 -2.39 0.11 -1.87 0.75 132.00 129.13 1s8a h PRO 35 Ca 0.52 -0.02 -0.10 0.00 0.11 0.00 0.00 66.00 66.51 1s8a h PRO 35 Cb 1.01 -0.07 0.01 0.00 0.11 0.00 0.00 31.00 32.06 1s8a h PRO 35 CO -0.63 0.20 -0.41 1.25 -0.21 0.00 0.00 178.00 178.20 1s8a h LEU 36 N 0.31 0.33 -2.22 2.35 5.85 -1.60 -3.27 115.31 117.05 1s8a h LEU 36 Ca 0.34 -0.81 0.02 0.00 0.84 0.00 0.00 57.88 58.28 1s8a h LEU 36 Cb 0.52 -0.10 -0.00 0.00 0.37 0.00 0.00 40.66 41.44 1s8a h LEU 36 CO -0.41 1.10 0.07 -0.07 -0.34 0.00 0.00 178.44 178.79 1s8a h LEU 37 N -0.39 0.00 -2.28 2.25 3.38 -0.90 -0.94 115.31 116.43 1s8a h LEU 37 Ca -0.06 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 1s8a h LEU 37 Cb 1.17 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.92 1s8a h LEU 37 CO 0.08 0.00 -0.00 -0.08 0.09 0.00 0.00 178.44 178.53 1s8a h GLU 38 N 0.00 0.00 -0.08 1.13 4.81 -0.90 -0.93 114.58 118.61 1s8a h GLU 38 Ca 0.04 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1s8a h GLU 38 Cb 0.17 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.55 1s8a h GLU 38 CO -0.00 0.00 0.00 1.04 -0.73 0.00 0.00 179.01 179.32 1s8a n GLN 39 N -4.13 1.39 -4.70 1.92 6.02 -0.36 -4.90 117.38 112.62 1s8a n GLN 39 Ca -0.03 -0.58 -0.31 0.00 -0.01 0.00 0.00 57.00 56.07 1s8a n GLN 39 Cb 0.09 -1.35 -0.08 0.00 1.02 0.00 0.00 30.24 29.91 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 -1.90 1.89 -0.31 1.08 3.76 -0.35 -4.82 115.29 114.64 1s8a s HIS 40 Ca 0.31 -1.01 -0.10 0.00 -0.15 0.00 0.00 55.06 54.11 1s8a s HIS 40 Cb 0.16 -1.53 -0.02 0.00 1.11 0.00 0.00 32.58 32.30 1s8a s HIS 40 CO 0.25 0.14 0.17 0.08 -0.85 0.00 0.00 174.74 174.52 1s8a s VAL 41 N -2.94 4.83 -0.14 -0.90 1.01 -0.80 -5.03 120.40 116.43 1s8a s VAL 41 Ca 0.11 -0.26 -0.08 0.00 0.00 0.00 0.00 61.98 61.75 1s8a s VAL 41 Cb 0.02 -3.42 -0.04 0.00 0.00 0.00 0.00 36.38 32.94 1s8a s VAL 41 CO 0.06 0.11 0.13 -0.76 0.00 0.00 0.00 175.10 174.64 1s8a s LEU 42 N 1.66 4.31 0.20 3.92 1.43 -1.26 -0.60 118.68 128.34 1s8a s LEU 42 Ca 0.05 0.39 0.08 0.00 -1.03 0.00 0.00 54.13 53.62 1s8a s LEU 42 Cb -0.17 -2.07 -0.05 0.00 0.03 0.00 0.00 46.19 43.94 1s8a s LEU 42 CO 0.08 0.34 -0.15 -0.31 0.23 0.00 0.00 176.35 176.54 1s8a s TYR 43 N -0.61 1.70 0.04 0.29 1.51 0.16 -1.07 117.35 119.37 1s8a s TYR 43 Ca 0.13 -0.56 -0.28 0.00 -1.01 0.00 0.00 57.07 55.34 1s8a s TYR 43 Cb -0.12 -0.80 0.09 0.00 -0.11 0.00 0.00 41.96 41.03 1s8a s TYR 43 CO 0.02 0.35 0.98 0.00 -1.11 0.00 0.00 175.55 175.79 1s8a s ALA 44 N -2.87 -1.82 0.75 3.71 0.00 -0.79 -0.37 121.76 120.37 1s8a s ALA 44 Ca 0.21 0.71 -0.11 0.00 0.00 0.00 0.00 51.96 52.77 1s8a s ALA 44 Cb -0.01 0.45 0.04 0.00 0.00 0.00 0.00 23.12 23.60 1s8a s ALA 44 CO 0.07 -0.84 1.09 0.95 0.00 0.00 0.00 175.76 177.02 1s8a s THR 45 N -3.06 3.39 0.00 0.00 -4.23 -1.20 -0.14 115.64 110.40 1s8a s THR 45 Ca 0.09 0.45 0.00 0.00 -1.18 0.00 0.00 61.69 61.05 1s8a s THR 45 Cb -0.01 -3.28 0.00 0.00 1.34 0.00 0.00 72.50 70.55 1s8a s THR 45 CO -0.04 -0.59 0.59 0.61 -0.54 0.00 0.00 174.62 174.65 1s8a n GLY 46 N -2.37 -2.88 0.23 3.99 0.00 0.32 -0.11 105.19 104.36 1s8a n GLY 46 Ca 0.07 0.59 -0.13 0.00 0.00 0.00 0.00 46.02 46.55 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 0.59 -0.59 2.61 2.02 -1.88 -2.64 112.91 113.02 1s8a h THR 47 Ca 0.00 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.29 1s8a h THR 47 Cb 0.00 0.59 -0.08 0.00 -1.74 0.00 0.00 68.15 66.91 1s8a h THR 47 CO 0.00 0.00 0.14 0.74 0.37 0.00 0.00 175.52 176.77 1s8a h THR 48 N -0.39 0.67 -0.10 3.16 2.02 -1.87 -1.89 112.91 114.51 1s8a h THR 48 Ca 0.01 -0.10 0.03 0.00 0.77 0.00 0.00 66.41 67.12 1s8a h THR 48 Cb 0.38 0.36 -0.03 0.00 -1.74 0.00 0.00 68.15 67.12 1s8a h THR 48 CO -0.07 0.05 -0.06 1.23 0.37 0.00 0.00 175.52 177.05 1s8a h GLY 49 N 0.28 0.04 1.07 2.16 0.00 -0.19 -2.23 103.07 104.20 1s8a h GLY 49 Ca 0.31 0.07 -0.08 0.00 0.00 0.00 0.00 47.33 47.63 1s8a h GLY 49 CO -0.38 -0.07 0.14 3.43 0.00 0.00 0.00 176.54 179.65 1s8a h ASN 50 N -0.05 1.08 -0.86 0.19 2.35 -1.21 -1.82 115.58 115.27 1s8a h ASN 50 Ca 0.06 -0.25 0.01 0.00 -0.55 0.00 0.00 56.30 55.57 1s8a h ASN 50 Cb 0.14 -0.29 -0.04 0.00 0.05 0.00 0.00 38.32 38.18 1s8a h ASN 50 CO -0.14 1.06 0.56 -0.07 -1.65 0.00 0.00 177.43 177.19 1s8a h LEU 51 N 1.07 0.99 -0.16 1.61 3.38 -1.15 -1.14 115.31 119.91 1s8a h LEU 51 Ca 0.21 -0.03 -0.05 0.00 0.09 0.00 0.00 57.88 58.10 1s8a h LEU 51 Cb 0.42 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.92 1s8a h LEU 51 CO 0.01 0.73 -0.11 0.40 0.09 0.00 0.00 178.44 179.56 1s8a h ILE 52 N 1.16 1.33 0.49 1.22 2.04 -1.22 -2.54 117.51 119.99 1s8a h ILE 52 Ca 0.31 -1.20 -0.02 0.00 1.00 0.00 0.00 64.86 64.96 1s8a h ILE 52 Cb -0.12 1.77 -0.01 0.00 -0.74 0.00 0.00 36.82 37.72 1s8a h ILE 52 CO -0.07 0.35 -0.34 0.28 0.00 0.00 0.00 178.15 178.38 1s8a h SER 53 N 0.01 -0.88 -0.64 1.72 0.02 -1.11 -0.81 113.55 111.86 1s8a h SER 53 Ca 0.03 0.06 0.10 0.00 -0.84 0.00 0.00 61.79 61.14 1s8a h SER 53 Cb 0.60 0.27 -0.04 0.00 0.14 0.00 0.00 62.40 63.38 1s8a h SER 53 CO 0.03 -0.52 0.42 0.03 -1.14 0.00 0.00 176.83 175.65 1s8a h ARG 54 N -0.81 0.45 0.00 3.45 -0.00 -1.29 0.95 114.38 117.13 1s8a h ARG 54 Ca -0.05 -0.03 -0.21 0.00 -0.50 0.00 0.00 59.98 59.19 1s8a h ARG 54 Cb 0.68 -0.10 -0.03 0.00 0.00 0.00 0.00 29.97 30.51 1s8a h ARG 54 CO 0.03 0.30 -1.16 0.00 0.00 0.00 0.00 179.97 179.14 1s8a h ALA 55 N 1.68 0.57 0.00 0.04 0.00 -1.13 -3.38 119.26 117.03 1s8a h ALA 55 Ca 0.29 -0.97 0.00 0.00 0.00 0.00 0.00 54.91 54.24 1s8a h ALA 55 Cb 0.54 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.42 1s8a h ALA 55 CO -0.09 1.18 -0.42 0.25 0.00 0.00 0.00 179.25 180.17 1s8a n THR 56 N -3.18 0.00 -0.93 0.00 -2.24 -0.34 -5.00 114.28 102.60 1s8a n THR 56 Ca -0.05 -0.32 0.00 0.00 -2.27 0.00 0.00 64.05 61.40 1s8a n THR 56 Cb 0.92 0.83 0.00 0.00 -2.10 0.00 0.00 70.33 69.98 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 1.46 0.79 3.78 3.38 0.00 0.33 -5.00 105.19 109.93 1s8a n GLY 57 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.18 3.97 0.04 1.61 1.00 -1.25 -4.99 119.30 119.49 1s8a s MET 58 Ca 0.00 1.55 -0.30 0.00 0.00 0.00 0.00 55.69 56.93 1s8a s MET 58 Cb 0.00 -2.40 -0.05 0.00 0.00 0.00 0.00 34.83 32.38 1s8a s MET 58 CO 0.00 -0.32 1.13 -0.80 0.00 0.00 0.00 175.02 175.03 1s8a s ASN 59 N -1.61 7.17 -0.04 3.03 0.01 -1.26 -4.39 114.94 117.85 1s8a s ASN 59 Ca 0.62 1.91 0.01 0.00 -0.71 0.00 0.00 52.86 54.68 1s8a s ASN 59 Cb -0.22 -2.58 0.02 0.00 0.41 0.00 0.00 41.25 38.88 1s8a s ASN 59 CO 0.28 -0.41 -0.03 -0.69 -1.51 0.00 0.00 177.10 174.74 1s8a s VAL 60 N 1.04 0.42 -0.83 1.60 1.01 -1.26 -4.39 120.40 117.99 1s8a s VAL 60 Ca 0.57 -0.05 -0.25 0.00 0.00 0.00 0.00 61.98 62.25 1s8a s VAL 60 Cb -0.27 -0.47 0.04 0.00 0.00 0.00 0.00 36.38 35.68 1s8a s VAL 60 CO 0.29 0.20 1.31 0.20 0.00 0.00 0.00 175.10 177.10 1s8a s ASN 61 N 1.01 6.27 -0.02 3.32 0.01 -0.23 -4.94 114.94 120.36 1s8a s ASN 61 Ca -0.10 -0.82 -0.29 0.00 -0.71 0.00 0.00 52.86 50.95 1s8a s ASN 61 Cb -0.14 -2.55 -0.03 0.00 0.41 0.00 0.00 41.25 38.94 1s8a s ASN 61 CO -0.01 -1.70 0.93 0.00 -1.51 0.00 0.00 177.10 174.81 1s8a s ALA 62 N 5.36 3.22 0.21 0.60 0.00 -1.26 -1.88 121.76 128.01 1s8a s ALA 62 Ca 0.38 0.45 0.03 0.00 0.00 0.00 0.00 51.96 52.82 1s8a s ALA 62 Cb -0.06 -3.28 0.03 0.00 0.00 0.00 0.00 23.12 19.81 1s8a s ALA 62 CO 0.07 -0.25 0.28 -1.33 0.00 0.00 0.00 175.76 174.53 1s8a n MET 63 N 4.01 0.88 -1.21 0.00 0.00 0.80 -4.88 117.12 116.71 1s8a n MET 63 Ca 0.05 -1.15 -0.30 0.00 0.00 0.00 0.00 57.70 56.30 1s8a n MET 63 Cb 0.51 -0.07 0.13 0.00 0.00 0.00 0.00 33.22 33.78 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 2.39 0.62 4.03 1.43 -1.26 -0.52 118.68 125.37 1s8a s LEU 64 Ca 0.22 1.55 -0.18 0.00 -1.03 0.00 0.00 54.13 54.69 1s8a s LEU 64 Cb -0.02 -4.01 -0.02 0.00 0.03 0.00 0.00 46.19 42.17 1s8a s LEU 64 CO 0.14 -2.54 1.19 -0.55 0.23 0.00 0.00 176.35 174.82 1s8a s SER 65 N -3.41 5.05 0.13 2.29 0.15 -1.26 -1.52 113.70 115.13 1s8a s SER 65 Ca 0.63 2.34 -0.27 0.00 0.70 0.00 0.00 55.95 59.35 1s8a s SER 65 Cb -0.18 -2.59 -0.04 0.00 -1.71 0.00 0.00 66.02 61.50 1s8a s SER 65 CO 0.57 -1.69 1.60 1.23 1.20 0.00 0.00 173.24 176.15 1s8a h GLY 66 N 0.63 -0.55 1.62 9.45 0.00 -1.92 0.45 103.07 112.75 1s8a h GLY 66 Ca -0.50 0.44 0.03 0.00 0.00 0.00 0.00 47.33 47.31 1s8a h GLY 66 CO 0.54 -0.23 0.16 -2.55 0.00 0.00 0.00 176.54 174.46 1s8a h PRO 67 N -0.44 0.00 -0.06 4.80 0.11 -1.96 -0.32 132.00 134.12 1s8a h PRO 67 Ca 0.09 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.20 1s8a h PRO 67 Cb 0.58 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.69 1s8a h PRO 67 CO -0.36 0.00 0.00 -1.33 -0.21 0.00 0.00 178.00 176.10 1s8a n MET 68 N -3.66 1.78 0.00 1.05 2.81 -0.59 -4.90 117.12 113.62 1s8a n MET 68 Ca 0.00 -1.15 0.00 0.00 -1.81 0.00 0.00 57.70 54.74 1s8a n MET 68 Cb 0.26 -1.46 0.00 0.00 -0.71 0.00 0.00 33.22 31.31 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 1.20 1.06 0.31 3.03 0.00 -0.14 -4.88 105.19 105.77 1s8a n GLY 69 Ca 0.18 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.32 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 0.11 1.50 -0.02 0.00 -0.88 -1.57 103.07 102.21 1s8a h GLY 70 Ca 0.00 -0.04 -0.12 0.00 0.00 0.00 0.00 47.33 47.18 1s8a h GLY 70 CO 0.00 0.03 -0.32 -0.55 0.00 0.00 0.00 176.54 175.70 1s8a h ASP 71 N 0.09 0.59 0.85 0.19 3.45 -1.80 -1.92 116.42 117.88 1s8a h ASP 71 Ca 0.12 -0.23 -0.17 0.00 0.43 0.00 0.00 57.03 57.19 1s8a h ASP 71 Cb 0.38 -0.16 -0.02 0.00 -0.56 0.00 0.00 39.33 38.96 1s8a h ASP 71 CO -0.01 0.87 -0.80 1.56 -1.57 0.00 0.00 179.24 179.29 1s8a h GLN 72 N 0.49 0.00 -0.34 3.56 4.20 -1.64 -0.78 115.11 120.60 1s8a h GLN 72 Ca 0.06 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.69 1s8a h GLN 72 Cb 0.79 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.56 1s8a h GLN 72 CO 0.06 0.80 -0.08 1.96 -0.67 0.00 0.00 178.83 180.90 1s8a h GLN 73 N 0.00 0.65 -0.30 1.46 4.20 -1.06 0.07 115.11 120.12 1s8a h GLN 73 Ca -0.01 -0.25 -0.03 0.00 0.06 0.00 0.00 58.65 58.43 1s8a h GLN 73 Cb 1.44 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 29.17 1s8a h GLN 73 CO 0.10 0.82 0.09 0.28 -0.67 0.00 0.00 178.83 179.45 1s8a h VAL 74 N 0.44 1.21 -0.76 -0.54 2.07 -1.28 -1.74 116.25 115.64 1s8a h VAL 74 Ca 0.09 -0.68 0.09 0.00 0.82 0.00 0.00 66.70 67.02 1s8a h VAL 74 Cb 0.58 1.08 -0.07 0.00 -1.52 0.00 0.00 31.29 31.36 1s8a h VAL 74 CO 0.03 0.23 0.41 1.23 0.02 0.00 0.00 177.57 179.49 1s8a h GLY 75 N 0.33 1.17 0.84 2.17 0.00 -0.97 -1.14 103.07 105.47 1s8a h GLY 75 Ca 0.10 -0.27 0.02 0.00 0.00 0.00 0.00 47.33 47.18 1s8a h GLY 75 CO -0.00 0.10 0.09 0.00 0.00 0.00 0.00 176.54 176.73 1s8a h ALA 76 N 1.44 0.27 -0.49 3.60 0.00 -0.61 -1.75 119.26 121.71 1s8a h ALA 76 Ca 0.37 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.26 1s8a h ALA 76 Cb 0.36 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 1s8a h ALA 76 CO -0.25 -0.32 0.16 -0.07 0.00 0.00 0.00 179.25 178.77 1s8a h LEU 77 N 0.21 0.66 -0.06 0.00 3.38 -0.56 -1.65 115.31 117.29 1s8a h LEU 77 Ca 0.10 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 1s8a h LEU 77 Cb 0.05 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.63 1s8a h LEU 77 CO -0.09 0.62 0.01 0.40 0.09 0.00 0.00 178.44 179.48 1s8a h ILE 78 N 0.71 1.18 0.00 1.22 2.04 -0.79 0.29 117.51 122.16 1s8a h ILE 78 Ca 0.17 -0.55 -0.02 0.00 1.00 0.00 0.00 64.86 65.45 1s8a h ILE 78 Cb 0.20 1.45 -0.00 0.00 -0.74 0.00 0.00 36.82 37.73 1s8a h ILE 78 CO -0.01 0.15 -0.09 0.77 0.00 0.00 0.00 178.15 178.97 1s8a h SER 79 N -0.12 0.00 -0.01 1.72 4.64 -1.06 -0.00 113.55 118.72 1s8a h SER 79 Ca 0.02 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 1s8a h SER 79 Cb 0.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.32 1s8a h SER 79 CO -0.00 0.09 0.00 -0.62 -0.87 0.00 0.00 176.83 175.43 1s8a n GLU 80 N -3.88 1.41 -1.28 4.77 1.02 -0.64 -4.91 120.64 117.13 1s8a n GLU 80 Ca -0.02 -0.59 -0.05 0.00 -0.02 0.00 0.00 57.16 56.48 1s8a n GLU 80 Cb 0.18 -1.48 -0.02 0.00 -0.02 0.00 0.00 31.44 30.10 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 1.10 0.65 0.02 0.62 0.00 -0.01 -4.93 105.19 102.64 1s8a n GLY 81 Ca 0.21 -0.83 0.11 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.65 0.05 -5.21 1.61 5.02 0.95 -4.86 118.16 113.07 1s8a n LYS 82 Ca -0.05 -0.04 -0.32 0.00 -2.02 0.00 0.00 58.31 55.89 1s8a n LYS 82 Cb 0.21 -1.50 -0.17 0.00 -0.02 0.00 0.00 35.03 33.55 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 -2.97 2.03 -0.04 -0.18 -1.09 -1.22 -4.78 121.20 112.95 1s8a s ILE 83 Ca 0.10 -1.02 0.15 0.00 -2.23 0.00 0.00 60.65 57.65 1s8a s ILE 83 Cb 0.17 -1.74 -0.23 0.00 -1.58 0.00 0.00 42.46 39.08 1s8a s ILE 83 CO 0.78 0.56 0.30 0.47 -1.23 0.00 0.00 174.94 175.82 1s8a n ASP 84 N 3.34 1.45 -3.79 3.58 8.00 0.47 -4.78 116.55 124.83 1s8a n ASP 84 Ca -0.19 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.19 1s8a n ASP 84 Cb 0.53 1.59 -0.12 0.00 -0.02 0.00 0.00 41.12 43.09 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 -2.97 -0.01 -0.17 2.53 1.01 -0.99 -3.85 120.40 115.95 1s8a s VAL 85 Ca -0.06 0.04 0.01 0.00 0.00 0.00 0.00 61.98 61.97 1s8a s VAL 85 Cb 0.09 -0.29 0.02 0.00 0.00 0.00 0.00 36.38 36.20 1s8a s VAL 85 CO 0.64 0.01 -0.20 -0.22 0.00 0.00 0.00 175.10 175.33 1s8a s LEU 86 N 0.35 2.08 -0.40 3.92 2.96 -0.70 -1.22 118.68 125.67 1s8a s LEU 86 Ca -0.02 -0.62 -0.04 0.00 -0.22 0.00 0.00 54.13 53.23 1s8a s LEU 86 Cb -0.03 -1.44 0.10 0.00 0.50 0.00 0.00 46.19 45.32 1s8a s LEU 86 CO -0.01 0.02 0.20 -0.63 -1.32 0.00 0.00 176.35 174.60 1s8a s ILE 87 N 1.17 3.41 -0.33 6.68 -1.09 0.06 -1.62 121.20 129.47 1s8a s ILE 87 Ca 0.01 -1.92 0.04 0.00 -2.23 0.00 0.00 60.65 56.55 1s8a s ILE 87 Cb -0.14 -3.27 0.10 0.00 -1.58 0.00 0.00 42.46 37.57 1s8a s ILE 87 CO -0.10 -0.63 0.04 0.12 -1.23 0.00 0.00 174.94 173.14 1s8a s PHE 88 N 1.19 3.59 -1.04 3.97 5.99 -0.58 -0.37 117.98 130.75 1s8a s PHE 88 Ca 0.06 -2.86 -0.15 0.00 0.00 0.00 0.00 56.93 53.98 1s8a s PHE 88 Cb -0.23 -2.76 0.18 0.00 0.00 0.00 0.00 43.02 40.22 1s8a s PHE 88 CO -0.03 -0.94 1.18 -0.06 -0.00 0.00 0.00 175.22 175.37 1s8a s PHE 89 N 0.96 3.52 0.34 10.12 2.99 0.38 -4.15 117.98 132.14 1s8a s PHE 89 Ca 0.09 -1.93 -0.11 0.00 0.00 0.00 0.00 56.93 54.98 1s8a s PHE 89 Cb -0.19 -4.16 -0.07 0.00 0.00 0.00 0.00 43.02 38.60 1s8a s PHE 89 CO -0.09 -1.30 0.71 1.67 -0.00 0.00 0.00 175.22 176.21 1s8a s TRP 90 N 1.35 3.43 -0.48 0.36 1.48 -1.26 -1.65 118.94 122.18 1s8a s TRP 90 Ca 0.34 1.03 -0.29 0.00 -1.06 0.00 0.00 56.10 56.12 1s8a s TRP 90 Cb -0.06 -2.41 0.03 0.00 -1.16 0.00 0.00 33.47 29.87 1s8a s TRP 90 CO -0.06 0.03 1.13 0.34 -4.06 0.00 0.00 176.95 174.34 1s8a s ASP 91 N -2.78 6.62 0.00 -2.66 -1.08 -1.26 -4.90 116.67 110.61 1s8a s ASP 91 Ca 0.51 0.45 0.31 0.00 -0.52 0.00 0.00 52.55 53.30 1s8a s ASP 91 Cb -0.10 -2.55 1.74 0.00 -1.46 0.00 0.00 42.92 40.55 1s8a s ASP 91 CO 0.25 -1.26 2.14 -0.81 0.52 0.00 0.00 175.17 176.02 1s8a n PRO 92 N 7.84 1.05 -0.02 4.34 -0.04 -1.26 -3.51 135.00 143.40 1s8a n PRO 92 Ca 0.12 -0.14 0.02 0.00 -0.04 0.00 0.00 63.50 63.45 1s8a n PRO 92 Cb 0.49 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.48 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 -0.85 1.87 -3.50 1.53 4.77 -1.26 -4.98 117.00 114.57 1s8a n LEU 93 Ca 0.22 -2.00 -0.12 0.00 -0.03 0.00 0.00 56.01 54.08 1s8a n LEU 93 Cb 0.16 -0.07 -0.10 0.00 -2.33 0.00 0.00 43.42 41.07 1s8a n LEU 93 CO 0.18 0.49 -0.09 0.20 -1.33 0.00 0.00 177.39 176.84 1s8a s ASN 94 N -1.23 0.42 0.26 -1.43 0.01 -1.23 -5.14 114.94 106.61 1s8a s ASN 94 Ca 0.05 0.34 -0.30 0.00 -0.71 0.00 0.00 52.86 52.24 1s8a s ASN 94 Cb 0.05 0.91 -0.10 0.00 0.41 0.00 0.00 41.25 42.52 1s8a s ASN 94 CO 0.00 -0.28 1.45 0.00 -1.51 0.00 0.00 177.10 176.76 1s8a s ALA 95 N 2.48 3.63 0.05 0.60 0.00 -1.26 -4.78 121.76 122.48 1s8a s ALA 95 Ca 0.07 1.36 0.08 0.00 0.00 0.00 0.00 51.96 53.46 1s8a s ALA 95 Cb -0.14 -3.56 -0.03 0.00 0.00 0.00 0.00 23.12 19.38 1s8a s ALA 95 CO -0.13 -0.77 -0.19 0.14 0.00 0.00 0.00 175.76 174.81 1s8a s VAL 96 N -0.14 2.71 0.46 0.00 -7.23 -1.26 -5.03 120.40 109.91 1s8a s VAL 96 Ca 0.59 -1.25 0.12 0.00 -1.81 0.00 0.00 61.98 59.63 1s8a s VAL 96 Cb -0.42 -2.14 0.25 0.00 0.56 0.00 0.00 36.38 34.62 1s8a s VAL 96 CO 0.45 0.32 2.08 1.55 -0.31 0.00 0.00 175.10 179.19 1s8a h PRO 97 N 4.49 0.20 -1.05 4.82 0.13 -2.04 -1.90 132.00 136.65 1s8a h PRO 97 Ca -0.48 -0.02 -0.26 0.00 -0.87 0.00 0.00 66.00 64.38 1s8a h PRO 97 Cb 1.15 -0.04 -0.15 0.00 0.13 0.00 0.00 31.00 32.09 1s8a h PRO 97 CO 0.47 0.17 0.33 0.00 -0.23 0.00 0.00 178.00 178.74 1s8a n GLN 98 N -4.47 1.62 -0.34 0.86 0.00 -1.26 -4.50 117.38 109.29 1s8a n GLN 98 Ca -0.01 -1.47 0.10 0.00 0.00 0.00 0.00 57.00 55.63 1s8a n GLN 98 Cb 0.11 -1.58 0.29 0.00 0.00 0.00 0.00 30.24 29.07 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 0.58 0.83 -0.44 2.61 -0.00 -1.77 -0.48 116.42 117.77 1s8a h ASP 99 Ca 0.31 0.06 -0.06 0.00 -0.00 0.00 0.00 57.03 57.34 1s8a h ASP 99 Cb 1.81 -0.10 -0.02 0.00 -0.00 0.00 0.00 39.33 41.02 1s8a h ASP 99 CO 0.56 0.39 0.08 1.55 -0.00 0.00 0.00 179.24 181.82 1s8a h PRO 100 N 0.87 0.79 -0.48 0.28 0.13 -1.87 -1.39 132.00 130.33 1s8a h PRO 100 Ca 0.52 -0.18 -0.04 0.00 -0.87 0.00 0.00 66.00 65.43 1s8a h PRO 100 Cb 0.67 -0.11 -0.02 0.00 0.13 0.00 0.00 31.00 31.67 1s8a h PRO 100 CO -0.29 0.75 0.13 -0.44 -0.23 0.00 0.00 178.00 177.91 1s8a h ASP 101 N 0.76 0.67 -0.01 1.44 5.19 -1.47 -0.09 116.42 122.91 1s8a h ASP 101 Ca 0.16 -0.10 -0.00 0.00 -0.62 0.00 0.00 57.03 56.47 1s8a h ASP 101 Cb 0.35 -0.17 -0.00 0.00 0.18 0.00 0.00 39.33 39.68 1s8a h ASP 101 CO 0.01 0.65 0.00 0.58 -3.12 0.00 0.00 179.24 177.36 1s8a h VAL 102 N 0.70 1.21 -0.69 -1.35 2.07 -0.54 -1.51 116.25 116.15 1s8a h VAL 102 Ca 0.16 -0.62 -0.04 0.00 0.82 0.00 0.00 66.70 67.02 1s8a h VAL 102 Cb 0.25 1.62 -0.03 0.00 -1.52 0.00 0.00 31.29 31.61 1s8a h VAL 102 CO -0.00 0.16 0.29 0.11 0.02 0.00 0.00 177.57 178.15 1s8a h LYS 103 N -0.25 1.02 -0.56 1.57 6.56 -1.04 -1.89 116.57 121.96 1s8a h LYS 103 Ca 0.00 -0.18 -0.01 0.00 -1.06 0.00 0.00 60.65 59.40 1s8a h LYS 103 Cb 0.27 -0.17 -0.03 0.00 -0.57 0.00 0.00 32.23 31.73 1s8a h LYS 103 CO 0.00 0.84 0.30 0.00 -2.06 0.00 0.00 179.45 178.53 1s8a h ALA 104 N 1.13 0.72 0.18 3.86 0.00 -0.98 0.19 119.26 124.36 1s8a h ALA 104 Ca 0.23 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1s8a h ALA 104 Cb 0.19 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1s8a h ALA 104 CO -0.02 0.25 -0.09 1.25 0.00 0.00 0.00 179.25 180.65 1s8a h LEU 105 N 0.76 -0.21 -1.34 0.00 5.85 -1.04 -1.46 115.31 117.87 1s8a h LEU 105 Ca 0.20 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.89 1s8a h LEU 105 Cb 0.07 0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.12 1s8a h LEU 105 CO -0.03 -0.10 0.43 -0.07 -0.34 0.00 0.00 178.44 178.33 1s8a h LEU 106 N -0.29 0.76 -0.21 2.25 3.38 -1.11 -1.77 115.31 118.31 1s8a h LEU 106 Ca -0.02 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 57.92 1s8a h LEU 106 Cb 0.23 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1s8a h LEU 106 CO 0.04 0.56 0.13 -0.09 0.09 0.00 0.00 178.44 179.17 1s8a h ARG 107 N 0.89 0.29 -0.52 1.13 2.43 -0.20 -2.15 114.38 116.25 1s8a h ARG 107 Ca 0.24 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.37 1s8a h ARG 107 Cb -0.09 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.38 1s8a h ARG 107 CO -0.05 0.23 0.27 -0.07 -1.51 0.00 0.00 179.97 178.85 1s8a h LEU 108 N 0.26 0.66 -1.78 3.80 3.38 -0.80 -0.69 115.31 120.14 1s8a h LEU 108 Ca 0.08 -0.10 0.06 0.00 0.09 0.00 0.00 57.88 58.00 1s8a h LEU 108 Cb 0.02 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 1s8a h LEU 108 CO -0.01 0.57 0.26 0.00 0.09 0.00 0.00 178.44 179.35 1s8a h ALA 109 N 1.11 2.02 -0.00 1.53 0.00 -1.14 0.67 119.26 123.45 1s8a h ALA 109 Ca 0.18 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1s8a h ALA 109 Cb 0.07 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1s8a h ALA 109 CO -0.03 -0.09 -0.00 1.15 0.00 0.00 0.00 179.25 180.28 1s8a h THR 110 N 0.27 1.52 -0.17 0.00 2.02 -0.69 -2.84 112.91 113.03 1s8a h THR 110 Ca 0.17 -1.53 0.05 0.00 0.77 0.00 0.00 66.41 65.87 1s8a h THR 110 Cb 0.33 2.55 -0.05 0.00 -1.74 0.00 0.00 68.15 69.25 1s8a h THR 110 CO -0.03 0.40 -0.15 0.58 0.37 0.00 0.00 175.52 176.69 1s8a h VAL 111 N -0.64 0.59 0.00 3.16 2.07 -0.36 -1.92 116.25 119.15 1s8a h VAL 111 Ca -0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1s8a h VAL 111 Cb 0.65 0.59 0.00 0.00 -1.52 0.00 0.00 31.29 31.02 1s8a h VAL 111 CO 0.00 0.00 0.00 0.79 0.02 0.00 0.00 177.57 178.38 1s8a n TRP 112 N -5.30 0.00 -3.97 1.57 7.02 0.16 -4.58 117.44 112.34 1s8a n TRP 112 Ca -0.02 0.00 -0.43 0.00 -1.02 0.00 0.00 57.50 56.03 1s8a n TRP 112 Cb 0.21 -0.00 0.03 0.00 -2.42 0.00 0.00 31.31 29.13 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 -0.49 -4.41 -4.48 -0.99 5.15 -0.72 -4.87 115.26 104.44 1s8a n ASN 113 Ca 0.00 -1.23 -0.28 0.00 -0.60 0.00 0.00 54.58 52.48 1s8a n ASN 113 Cb 0.00 -2.14 -0.11 0.00 -0.53 0.00 0.00 39.78 37.00 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 -3.52 2.72 0.16 -1.44 -4.36 -1.13 -4.84 121.20 108.79 1s8a s ILE 114 Ca 0.49 -1.78 -0.34 0.00 -0.26 0.00 0.00 60.65 58.76 1s8a s ILE 114 Cb -0.24 -2.30 -0.14 0.00 1.25 0.00 0.00 42.46 41.03 1s8a s ILE 114 CO 0.94 -0.05 1.55 -2.65 0.24 0.00 0.00 174.94 174.98 1s8a n PRO 115 N 0.35 2.08 -3.88 0.37 -0.02 -1.25 -4.87 135.00 127.79 1s8a n PRO 115 Ca -0.13 0.75 -0.14 0.00 -2.02 0.00 0.00 63.50 61.96 1s8a n PRO 115 Cb 0.55 -2.51 -0.15 0.00 -0.02 0.00 0.00 33.50 31.37 1s8a n PRO 115 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1s8a s VAL 116 N 0.84 0.06 -0.06 -1.45 1.01 -1.26 -1.71 120.40 117.82 1s8a s VAL 116 Ca 0.79 0.06 0.03 0.00 0.00 0.00 0.00 61.98 62.85 1s8a s VAL 116 Cb -0.69 -0.12 0.01 0.00 0.00 0.00 0.00 36.38 35.58 1s8a s VAL 116 CO 0.39 0.07 -0.15 0.00 0.00 0.00 0.00 175.10 175.41 1s8a s ALA 117 N 0.50 1.41 -1.32 5.51 0.00 -0.64 -4.96 121.76 122.27 1s8a s ALA 117 Ca -0.04 -0.54 0.13 0.00 0.00 0.00 0.00 51.96 51.50 1s8a s ALA 117 Cb -0.07 -0.57 0.03 0.00 0.00 0.00 0.00 23.12 22.51 1s8a s ALA 117 CO -0.01 0.17 0.79 0.25 0.00 0.00 0.00 175.76 176.96 1s8a n THR 118 N 3.60 0.00 -4.10 0.00 -2.24 -1.26 -1.52 114.28 108.76 1s8a n THR 118 Ca -0.21 -0.41 -0.11 0.00 -2.27 0.00 0.00 64.05 61.05 1s8a n THR 118 Cb 0.52 1.19 -0.08 0.00 -2.10 0.00 0.00 70.33 69.87 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 -1.43 0.07 0.17 3.42 2.20 -1.26 -4.38 114.94 113.72 1s8a s ASN 119 Ca 0.12 -1.18 -0.14 0.00 -0.94 0.00 0.00 52.86 50.71 1s8a s ASN 119 Cb 0.10 0.48 0.05 0.00 -2.00 0.00 0.00 41.25 39.89 1s8a s ASN 119 CO 0.27 -0.99 1.82 0.58 -2.94 0.00 0.00 177.10 175.83 1s8a h VAL 120 N 2.43 1.14 -0.62 3.54 2.07 -1.97 -2.00 116.25 120.84 1s8a h VAL 120 Ca -0.31 -0.29 0.04 0.00 0.82 0.00 0.00 66.70 66.95 1s8a h VAL 120 Cb 1.25 0.44 -0.04 0.00 -1.52 0.00 0.00 31.29 31.41 1s8a h VAL 120 CO 0.44 0.14 0.37 0.00 0.02 0.00 0.00 177.57 178.54 1s8a h ALA 121 N 1.16 0.82 -0.48 1.67 0.00 -1.99 0.95 119.26 121.39 1s8a h ALA 121 Ca 0.18 -0.00 -0.09 0.00 0.00 0.00 0.00 54.91 55.00 1s8a h ALA 121 Cb -0.04 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1s8a h ALA 121 CO -0.04 0.08 -0.06 1.15 0.00 0.00 0.00 179.25 180.38 1s8a h THR 122 N 0.70 1.27 -0.85 0.00 2.02 -1.95 -1.71 112.91 112.39 1s8a h THR 122 Ca 0.26 -1.17 -0.02 0.00 0.77 0.00 0.00 66.41 66.25 1s8a h THR 122 Cb 0.09 1.05 -0.04 0.00 -1.74 0.00 0.00 68.15 67.51 1s8a h THR 122 CO -0.13 0.41 0.45 0.00 0.37 0.00 0.00 175.52 176.62 1s8a h ALA 123 N 0.90 1.19 -0.38 6.16 0.00 -0.79 -1.33 119.26 125.01 1s8a h ALA 123 Ca 0.13 -0.13 -0.16 0.00 0.00 0.00 0.00 54.91 54.74 1s8a h ALA 123 Cb 0.60 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1s8a h ALA 123 CO 0.04 0.64 -0.38 -0.44 0.00 0.00 0.00 179.25 179.10 1s8a h ASP 124 N 1.20 1.00 -0.82 0.00 3.32 -0.66 -1.78 116.42 118.68 1s8a h ASP 124 Ca 0.30 -0.47 -0.03 0.00 0.02 0.00 0.00 57.03 56.85 1s8a h ASP 124 Cb 0.05 -0.28 -0.04 0.00 0.22 0.00 0.00 39.33 39.28 1s8a h ASP 124 CO -0.05 1.26 0.38 -0.26 -1.72 0.00 0.00 179.24 178.86 1s8a h PHE 125 N 0.75 1.19 -0.04 4.55 -1.00 -0.93 -1.28 116.94 120.18 1s8a h PHE 125 Ca 0.06 -0.06 -0.02 0.00 2.81 0.00 0.00 57.97 60.76 1s8a h PHE 125 Cb 0.98 -0.37 -0.00 0.00 3.61 0.00 0.00 35.95 40.17 1s8a h PHE 125 CO 0.06 0.87 -0.04 0.82 -1.61 0.00 0.00 178.31 178.41 1s8a h ILE 126 N 1.17 1.39 -0.06 -0.55 2.04 -1.20 -2.57 117.51 117.73 1s8a h ILE 126 Ca 0.28 -1.22 -0.02 0.00 1.00 0.00 0.00 64.86 64.90 1s8a h ILE 126 Cb 0.13 2.12 -0.01 0.00 -0.74 0.00 0.00 36.82 38.33 1s8a h ILE 126 CO -0.03 0.33 -0.08 -0.29 0.00 0.00 0.00 178.15 178.07 1s8a h ILE 127 N -0.38 1.10 -0.01 -0.67 6.09 -1.26 -1.74 117.51 120.64 1s8a h ILE 127 Ca 0.01 -0.42 0.00 0.00 -1.37 0.00 0.00 64.86 63.07 1s8a h ILE 127 Cb 0.55 1.14 0.00 0.00 0.47 0.00 0.00 36.82 38.98 1s8a h ILE 127 CO 0.01 0.13 -0.24 0.00 -3.07 0.00 0.00 178.15 174.98 1s8a n GLN 128 N -4.40 0.84 -2.21 2.19 6.02 -0.49 -4.90 117.38 114.44 1s8a n GLN 128 Ca -0.02 -0.48 -0.41 0.00 -0.01 0.00 0.00 57.00 56.09 1s8a n GLN 128 Cb 0.19 -1.49 -0.03 0.00 1.02 0.00 0.00 30.24 29.93 1s8a n GLN 128 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1s8a s SER 129 N -2.49 6.89 0.23 1.08 0.15 -0.65 -4.93 113.70 113.97 1s8a s SER 129 Ca 0.25 2.51 -0.07 0.00 0.70 0.00 0.00 55.95 59.34 1s8a s SER 129 Cb 0.19 -2.63 0.38 0.00 -1.71 0.00 0.00 66.02 62.26 1s8a s SER 129 CO 0.51 -0.48 1.71 -0.65 1.20 0.00 0.00 173.24 175.53 1s8a h PRO 130 N 4.36 0.31 -0.76 5.44 0.11 -1.90 -2.22 132.00 137.33 1s8a h PRO 130 Ca -0.47 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1s8a h PRO 130 Cb 1.22 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1s8a h PRO 130 CO 0.71 0.21 0.00 0.72 -0.21 0.00 0.00 178.00 179.43 1s8a n HIS 131 N -5.09 0.57 0.24 0.65 8.25 -1.26 -3.95 115.22 114.63 1s8a n HIS 131 Ca 0.12 -0.21 0.11 0.00 -0.26 0.00 0.00 57.72 57.48 1s8a n HIS 131 Cb 0.38 -0.19 0.55 0.00 1.12 0.00 0.00 29.99 31.86 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 1.23 0.00 -0.47 4.41 3.57 -1.69 -2.54 116.94 121.45 1s8a h PHE 132 Ca 0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1s8a h PHE 132 Cb 0.83 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.57 1s8a h PHE 132 CO 0.30 0.19 0.00 0.09 -2.23 0.00 0.00 178.31 176.66 1s8a n ASN 133 N -3.43 3.29 -4.77 0.41 3.02 -1.25 -4.78 115.26 107.75 1s8a n ASN 133 Ca -0.00 -1.97 -0.23 0.00 -0.03 0.00 0.00 54.58 52.34 1s8a n ASN 133 Cb 0.37 -0.31 -0.06 0.00 -0.61 0.00 0.00 39.78 39.17 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 -1.04 4.68 0.15 6.41 1.01 -0.96 -4.61 116.67 122.32 1s8a s ASP 134 Ca 0.33 -0.86 -0.30 0.00 0.71 0.00 0.00 52.55 52.43 1s8a s ASP 134 Cb 0.18 -0.62 -0.07 0.00 1.01 0.00 0.00 42.92 43.42 1s8a s ASP 134 CO 0.23 -0.45 1.09 0.00 0.21 0.00 0.00 175.17 176.25 1s8a s ALA 135 N -2.49 3.35 -0.04 5.23 0.00 -1.26 -4.03 121.76 122.51 1s8a s ALA 135 Ca 0.41 0.78 0.02 0.00 0.00 0.00 0.00 51.96 53.16 1s8a s ALA 135 Cb -0.01 -3.35 0.01 0.00 0.00 0.00 0.00 23.12 19.78 1s8a s ALA 135 CO 0.24 -0.21 -0.08 0.08 0.00 0.00 0.00 175.76 175.79 1s8a s VAL 136 N -0.04 0.77 -0.08 0.00 1.01 -0.52 -4.95 120.40 116.59 1s8a s VAL 136 Ca 0.50 -0.29 -0.22 0.00 0.00 0.00 0.00 61.98 61.97 1s8a s VAL 136 Cb -0.28 -0.73 -0.04 0.00 0.00 0.00 0.00 36.38 35.33 1s8a s VAL 136 CO 0.33 0.27 0.64 -1.81 0.00 0.00 0.00 175.10 174.53 1s8a s ASP 137 N 0.62 6.92 0.09 3.32 1.01 -1.26 -0.44 116.67 126.92 1s8a s ASP 137 Ca -0.10 1.10 0.08 0.00 0.71 0.00 0.00 52.55 54.34 1s8a s ASP 137 Cb -0.13 -2.38 -0.03 0.00 1.01 0.00 0.00 42.92 41.39 1s8a s ASP 137 CO 0.01 -0.08 -0.22 0.27 0.21 0.00 0.00 175.17 175.36 1s8a s ILE 138 N 0.74 1.79 -0.03 0.77 -4.36 0.30 -4.96 121.20 115.45 1s8a s ILE 138 Ca 0.35 -1.47 -0.24 0.00 -0.26 0.00 0.00 60.65 59.03 1s8a s ILE 138 Cb -0.17 -1.60 -0.04 0.00 1.25 0.00 0.00 42.46 41.90 1s8a s ILE 138 CO 0.16 0.05 0.72 -0.76 0.24 0.00 0.00 174.94 175.35 1s8a s LEU 139 N -1.69 4.36 0.09 0.37 1.43 -1.26 -1.12 118.68 120.86 1s8a s LEU 139 Ca 0.08 1.27 0.03 0.00 -1.03 0.00 0.00 54.13 54.47 1s8a s LEU 139 Cb -0.10 -3.12 -0.04 0.00 0.03 0.00 0.00 46.19 42.97 1s8a s LEU 139 CO 0.04 -0.07 -0.08 0.27 0.23 0.00 0.00 176.35 176.74 1s8a s ILE 140 N 0.50 0.80 0.41 -0.59 -4.36 -0.16 -4.66 121.20 113.14 1s8a s ILE 140 Ca 0.38 -1.68 -0.26 0.00 -0.26 0.00 0.00 60.65 58.82 1s8a s ILE 140 Cb -0.19 -1.39 -0.10 0.00 1.25 0.00 0.00 42.46 42.04 1s8a s ILE 140 CO 0.20 -0.66 1.29 -2.65 0.24 0.00 0.00 174.94 173.36 1s8a n PRO 141 N 0.44 2.01 -2.82 0.37 -0.02 -1.26 -0.46 135.00 133.25 1s8a n PRO 141 Ca -0.15 0.71 -0.43 0.00 -2.02 0.00 0.00 63.50 61.61 1s8a n PRO 141 Cb 0.59 -2.40 -0.02 0.00 -0.02 0.00 0.00 33.50 31.65 1s8a n PRO 141 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1s8a s ASP 142 N -0.48 6.76 0.30 2.55 3.68 0.12 -4.58 116.67 125.02 1s8a s ASP 142 Ca 0.60 -2.26 0.06 0.00 2.13 0.00 0.00 52.55 53.07 1s8a s ASP 142 Cb -0.51 -2.45 0.74 0.00 -1.45 0.00 0.00 42.92 39.24 1s8a s ASP 142 CO 0.59 -1.07 1.77 0.22 0.13 0.00 0.00 175.17 176.82 1s8a h TYR 143 N 8.37 1.06 0.14 -5.34 3.20 -1.89 -0.74 116.97 121.76 1s8a h TYR 143 Ca 0.25 0.03 -0.00 0.00 3.14 0.00 0.00 58.73 62.15 1s8a h TYR 143 Cb 0.96 -0.32 -0.01 0.00 1.54 0.00 0.00 36.73 38.90 1s8a h TYR 143 CO 1.20 0.23 -0.19 0.37 -1.64 0.00 0.00 178.16 178.13 1s8a h GLN 144 N 0.75 -0.33 -0.80 1.82 5.75 -1.98 0.28 115.11 120.60 1s8a h GLN 144 Ca 0.58 0.02 0.14 0.00 -0.15 0.00 0.00 58.65 59.24 1s8a h GLN 144 Cb 0.90 0.07 -0.06 0.00 1.07 0.00 0.00 27.48 29.47 1s8a h GLN 144 CO -0.39 -0.22 0.53 0.00 -2.65 0.00 0.00 178.83 176.10 1s8a h ARG 145 N -0.34 0.54 0.60 1.69 -0.00 -1.89 0.74 114.38 115.71 1s8a h ARG 145 Ca -0.02 -0.03 -0.03 0.00 -0.50 0.00 0.00 59.98 59.40 1s8a h ARG 145 Cb 0.31 -0.12 0.01 0.00 0.00 0.00 0.00 29.97 30.16 1s8a h ARG 145 CO -0.05 0.36 -0.29 -0.92 0.00 0.00 0.00 179.97 179.06 1s8a h TYR 146 N 0.56 -0.75 -0.13 3.04 3.20 -0.53 -1.83 116.97 120.53 1s8a h TYR 146 Ca 0.39 -0.02 -0.08 0.00 3.14 0.00 0.00 58.73 62.16 1s8a h TYR 146 Cb 0.73 0.25 -0.01 0.00 1.54 0.00 0.00 36.73 39.24 1s8a h TYR 146 CO -0.00 -0.44 -0.28 1.25 -1.64 0.00 0.00 178.16 177.05 1s8a h LEU 147 N -0.88 0.23 -0.46 2.82 5.85 0.01 -2.87 115.31 120.01 1s8a h LEU 147 Ca -0.08 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.55 1s8a h LEU 147 Cb 0.65 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.59 1s8a h LEU 147 CO 0.14 0.52 0.24 0.00 -0.34 0.00 0.00 178.44 178.99 1s8a h ALA 148 N 1.50 0.59 -0.09 1.25 0.00 -0.74 -2.54 119.26 119.22 1s8a h ALA 148 Ca 0.03 -0.10 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 1s8a h ALA 148 Cb 0.61 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1s8a h ALA 148 CO 0.04 0.13 -0.23 -0.44 0.00 0.00 0.00 179.25 178.75 1s8a h ASP 149 N 0.60 0.15 -0.30 0.00 3.45 -1.15 -2.80 116.42 116.37 1s8a h ASP 149 Ca 0.16 -0.04 -0.05 0.00 0.43 0.00 0.00 57.03 57.53 1s8a h ASP 149 Cb 0.09 -0.04 -0.02 0.00 -0.56 0.00 0.00 39.33 38.80 1s8a h ASP 149 CO -0.02 0.40 0.05 0.03 -1.57 0.00 0.00 179.24 178.12 1s8a h ARG 150 N 0.15 0.60 0.00 3.56 2.47 -1.25 -3.52 114.38 116.38 1s8a h ARG 150 Ca 0.02 -0.12 0.00 0.00 -1.26 0.00 0.00 59.98 58.63 1s8a h ARG 150 Cb 0.50 -0.09 0.00 0.00 -1.65 0.00 0.00 29.97 28.73 1s8a h ARG 150 CO 0.03 0.58 0.00 1.47 0.56 0.00 0.00 179.97 182.62