#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 4.06 0.02 2.12 0.41 -1.26 -4.94 118.70 119.10 1s8a s GLU 2 Ca 0.00 2.26 0.05 0.00 -0.41 0.00 0.00 54.97 56.87 1s8a s GLU 2 Cb 0.00 -2.86 -0.02 0.00 -1.78 0.00 0.00 34.13 29.47 1s8a s GLU 2 CO 0.00 -0.45 -0.15 -0.51 -0.49 0.00 0.00 175.26 173.66 1s8a s LEU 3 N -2.24 2.10 0.00 1.80 1.43 -1.26 -0.87 118.68 119.64 1s8a s LEU 3 Ca 0.55 -0.37 0.00 0.00 -1.03 0.00 0.00 54.13 53.27 1s8a s LEU 3 Cb -0.40 -0.71 0.00 0.00 0.03 0.00 0.00 46.19 45.11 1s8a s LEU 3 CO 0.53 0.11 0.00 1.07 0.23 0.00 0.00 176.35 178.29 1s8a n THR 4 N 2.28 0.00 -4.20 5.49 5.66 0.81 -4.76 114.28 119.55 1s8a n THR 4 Ca -0.16 0.00 -0.13 0.00 -3.05 0.00 0.00 64.05 60.71 1s8a n THR 4 Cb 0.55 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.23 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 -0.06 0.93 0.01 1.09 -4.23 -1.26 -1.10 115.64 111.01 1s8a s THR 5 Ca 0.00 -1.95 -0.01 0.00 -1.18 0.00 0.00 61.69 58.55 1s8a s THR 5 Cb 0.00 -1.70 -0.01 0.00 1.34 0.00 0.00 72.50 72.13 1s8a s THR 5 CO 0.00 -0.78 0.01 -0.60 -0.54 0.00 0.00 174.62 172.72 1s8a s ARG 6 N -3.65 0.26 -0.25 3.99 3.52 -0.68 -4.89 118.95 117.25 1s8a s ARG 6 Ca 0.13 -0.39 -0.08 0.00 -0.13 0.00 0.00 55.73 55.27 1s8a s ARG 6 Cb 0.03 0.10 -0.03 0.00 -1.56 0.00 0.00 34.95 33.49 1s8a s ARG 6 CO -0.02 -0.05 0.08 0.99 -0.81 0.00 0.00 175.30 175.49 1s8a s THR 7 N -1.02 4.38 -0.09 4.11 2.01 -1.26 -0.58 115.64 123.20 1s8a s THR 7 Ca -0.11 -0.15 -0.30 0.00 0.31 0.00 0.00 61.69 61.44 1s8a s THR 7 Cb -0.07 -3.05 -0.03 0.00 0.01 0.00 0.00 72.50 69.36 1s8a s THR 7 CO -0.00 0.34 1.23 -0.76 -0.69 0.00 0.00 174.62 174.73 1s8a s LEU 8 N 1.60 4.25 0.79 4.42 1.02 0.27 -4.87 118.68 126.15 1s8a s LEU 8 Ca 0.06 1.79 -0.12 0.00 0.02 0.00 0.00 54.13 55.88 1s8a s LEU 8 Cb -0.15 -3.55 0.07 0.00 0.02 0.00 0.00 46.19 42.58 1s8a s LEU 8 CO 0.04 -0.64 1.14 -2.16 0.02 0.00 0.00 176.35 174.75 1s8a s PRO 9 N 2.60 1.93 0.18 1.29 0.04 -1.26 -1.31 135.00 138.46 1s8a s PRO 9 Ca 0.56 1.48 -0.14 0.00 0.04 0.00 0.00 61.00 62.94 1s8a s PRO 9 Cb -0.24 -1.84 0.12 0.00 0.04 0.00 0.00 34.50 32.59 1s8a s PRO 9 CO 0.20 -1.94 1.78 0.00 0.04 0.00 0.00 177.00 177.08 1s8a h ALA 10 N -0.96 0.60 -1.75 8.56 0.00 -1.84 -3.30 119.26 120.57 1s8a h ALA 10 Ca -0.45 0.03 -0.65 0.00 0.00 0.00 0.00 54.91 53.84 1s8a h ALA 10 Cb 1.26 -0.04 -0.16 0.00 0.00 0.00 0.00 17.79 18.85 1s8a h ALA 10 CO 0.48 -0.14 0.54 1.03 0.00 0.00 0.00 179.25 181.17 1s8a s ARG 11 N -6.14 3.21 0.53 0.00 0.52 -1.26 -4.25 118.95 111.56 1s8a s ARG 11 Ca -0.13 -1.11 -0.21 0.00 -0.52 0.00 0.00 55.73 53.76 1s8a s ARG 11 Cb 0.13 -4.39 -0.06 0.00 0.52 0.00 0.00 34.95 31.16 1s8a s ARG 11 CO 0.73 -1.77 1.17 0.15 0.02 0.00 0.00 175.30 175.60 1s8a s LYS 12 N 3.56 3.40 -0.49 3.54 -0.14 -1.24 -4.69 119.74 123.67 1s8a s LYS 12 Ca 0.23 1.73 -0.16 0.00 -1.36 0.00 0.00 55.97 56.41 1s8a s LYS 12 Cb -0.15 -2.13 0.08 0.00 -1.68 0.00 0.00 37.83 33.95 1s8a s LYS 12 CO 0.05 -0.84 0.47 -1.01 -0.76 0.00 0.00 175.35 173.27 1s8a s HIS 13 N -1.64 3.19 -0.20 3.18 3.76 -1.26 -1.32 115.29 121.00 1s8a s HIS 13 Ca 0.71 -0.89 -0.08 0.00 -0.15 0.00 0.00 55.06 54.65 1s8a s HIS 13 Cb -0.27 -3.37 -0.04 0.00 1.11 0.00 0.00 32.58 30.01 1s8a s HIS 13 CO 0.31 -0.90 0.08 0.42 -0.85 0.00 0.00 174.74 173.80 1s8a s ILE 14 N 1.90 4.83 -0.19 0.60 1.01 0.06 -0.54 121.20 128.88 1s8a s ILE 14 Ca 0.07 -0.01 -0.10 0.00 0.00 0.00 0.00 60.65 60.61 1s8a s ILE 14 Cb -0.24 -3.20 -0.05 0.00 0.01 0.00 0.00 42.46 38.98 1s8a s ILE 14 CO 0.07 0.43 0.13 0.00 0.00 0.00 0.00 174.94 175.57 1s8a s ALA 15 N 0.62 3.70 -0.21 9.38 0.00 0.24 -0.51 121.76 134.97 1s8a s ALA 15 Ca 0.04 -0.69 -0.00 0.00 0.00 0.00 0.00 51.96 51.31 1s8a s ALA 15 Cb -0.13 -2.13 0.02 0.00 0.00 0.00 0.00 23.12 20.88 1s8a s ALA 15 CO 0.01 0.21 -0.14 -0.51 0.00 0.00 0.00 175.76 175.34 1s8a s LEU 16 N 0.20 2.55 -0.01 0.00 1.43 0.49 -0.95 118.68 122.39 1s8a s LEU 16 Ca 0.09 -0.70 0.01 0.00 -1.03 0.00 0.00 54.13 52.50 1s8a s LEU 16 Cb -0.11 -1.56 0.00 0.00 0.03 0.00 0.00 46.19 44.55 1s8a s LEU 16 CO -0.01 -0.04 -0.04 -0.69 0.23 0.00 0.00 176.35 175.80 1s8a s VAL 17 N 1.32 0.39 -0.12 -1.59 1.01 0.32 -3.52 120.40 118.21 1s8a s VAL 17 Ca 0.03 -0.16 -0.09 0.00 0.00 0.00 0.00 61.98 61.76 1s8a s VAL 17 Cb -0.14 -0.37 0.04 0.00 0.00 0.00 0.00 36.38 35.91 1s8a s VAL 17 CO -0.09 0.14 0.31 0.00 0.00 0.00 0.00 175.10 175.46 1s8a s ALA 18 N 0.21 -0.77 0.72 5.51 0.00 -1.26 -0.81 121.76 125.36 1s8a s ALA 18 Ca -0.02 1.03 -0.12 0.00 0.00 0.00 0.00 51.96 52.85 1s8a s ALA 18 Cb -0.06 -0.62 0.03 0.00 0.00 0.00 0.00 23.12 22.47 1s8a s ALA 18 CO -0.00 -0.18 1.09 -1.01 0.00 0.00 0.00 175.76 175.65 1s8a s HIS 19 N 0.68 2.69 0.21 0.00 3.76 -0.40 -4.73 115.29 117.50 1s8a s HIS 19 Ca -0.04 1.53 -0.18 0.00 -0.15 0.00 0.00 55.06 56.23 1s8a s HIS 19 Cb -0.05 -3.06 0.20 0.00 1.11 0.00 0.00 32.58 30.78 1s8a s HIS 19 CO -0.04 -1.64 1.59 -0.44 -0.85 0.00 0.00 174.74 173.35 1s8a h ASP 20 N -0.64 -1.05 0.34 1.40 3.32 -2.01 0.09 116.42 117.88 1s8a h ASP 20 Ca -0.45 0.24 0.00 0.00 0.02 0.00 0.00 57.03 56.84 1s8a h ASP 20 Cb 1.23 0.56 0.00 0.00 0.22 0.00 0.00 39.33 41.35 1s8a h ASP 20 CO 0.53 -0.29 0.00 1.41 -1.72 0.00 0.00 179.24 179.18 1s8a n HIS 21 N -5.46 0.33 0.63 4.55 8.25 -1.26 -2.06 115.22 120.20 1s8a n HIS 21 Ca 0.07 0.15 0.07 0.00 -0.26 0.00 0.00 57.72 57.75 1s8a n HIS 21 Cb 0.37 -0.74 0.03 0.00 1.12 0.00 0.00 29.99 30.77 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 2.24 1.03 -0.16 0.00 1.57 -0.84 0.07 116.57 120.48 1s8a h LYS 23 Ca 0.00 -0.06 -0.09 0.00 -1.87 0.00 0.00 60.65 58.63 1s8a h LYS 23 Cb 0.55 -0.23 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 1s8a h LYS 23 CO 0.00 0.68 -0.31 1.96 -0.57 0.00 0.00 179.45 181.21 1s8a h GLN 24 N 1.06 0.31 -0.53 3.15 4.20 -1.82 0.91 115.11 122.38 1s8a h GLN 24 Ca 0.39 -0.12 -0.07 0.00 0.06 0.00 0.00 58.65 58.90 1s8a h GLN 24 Cb 0.14 -0.02 -0.02 0.00 0.30 0.00 0.00 27.48 27.89 1s8a h GLN 24 CO -0.16 0.59 0.04 1.98 -0.67 0.00 0.00 178.83 180.60 1s8a h MET 25 N 0.27 0.91 -0.14 1.46 -1.53 -1.44 -1.30 114.93 113.16 1s8a h MET 25 Ca 0.04 -0.27 -0.11 0.00 -3.44 0.00 0.00 59.70 55.92 1s8a h MET 25 Cb 0.68 -0.09 0.00 0.00 -0.55 0.00 0.00 31.60 31.64 1s8a h MET 25 CO 0.05 0.91 -0.32 1.25 0.14 0.00 0.00 176.91 178.94 1s8a h LEU 26 N 0.79 0.53 -0.02 3.39 5.85 -0.66 -2.48 115.31 122.70 1s8a h LEU 26 Ca 0.15 -0.57 0.03 0.00 0.84 0.00 0.00 57.88 58.34 1s8a h LEU 26 Cb 0.48 -0.15 -0.05 0.00 0.37 0.00 0.00 40.66 41.31 1s8a h LEU 26 CO 0.02 1.00 -0.24 0.24 -0.34 0.00 0.00 178.44 179.12 1s8a h MET 27 N 0.08 -0.35 -0.98 1.25 2.86 -0.74 0.78 114.93 117.83 1s8a h MET 27 Ca -0.00 0.02 0.10 0.00 -2.06 0.00 0.00 59.70 57.76 1s8a h MET 27 Cb 0.93 0.08 -0.07 0.00 0.06 0.00 0.00 31.60 32.59 1s8a h MET 27 CO 0.07 -0.23 0.62 1.03 1.06 0.00 0.00 176.91 179.46 1s8a h SER 28 N -0.36 0.93 -0.61 1.22 0.87 -1.28 -0.99 113.55 113.33 1s8a h SER 28 Ca 0.07 0.03 -0.10 0.00 -1.23 0.00 0.00 61.79 60.56 1s8a h SER 28 Cb 0.45 -0.16 -0.02 0.00 -0.44 0.00 0.00 62.40 62.23 1s8a h SER 28 CO -0.23 0.53 -0.01 -0.25 -0.53 0.00 0.00 176.83 176.35 1s8a h TRP 29 N 1.02 1.17 -0.43 2.24 7.01 -0.73 -2.20 115.95 124.03 1s8a h TRP 29 Ca 0.46 -0.21 -0.08 0.00 2.11 0.00 0.00 58.89 61.17 1s8a h TRP 29 Cb 0.38 -0.30 -0.01 0.00 -2.10 0.00 0.00 29.16 27.12 1s8a h TRP 29 CO -0.00 1.03 -0.05 0.28 -2.79 0.00 0.00 178.44 176.91 1s8a h VAL 30 N 0.97 1.27 -0.53 2.65 2.07 -0.03 -2.76 116.25 119.89 1s8a h VAL 30 Ca 0.17 -1.12 -0.09 0.00 0.82 0.00 0.00 66.70 66.48 1s8a h VAL 30 Cb 0.57 1.12 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 1s8a h VAL 30 CO 0.03 0.38 -0.04 -0.33 0.02 0.00 0.00 177.57 177.64 1s8a h GLU 31 N 0.63 0.93 -0.14 1.57 5.08 -1.13 -0.15 114.58 121.36 1s8a h GLU 31 Ca 0.12 -0.29 -0.03 0.00 -1.00 0.00 0.00 59.36 58.16 1s8a h GLU 31 Cb 0.56 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.71 1s8a h GLU 31 CO 0.03 0.94 -0.05 -0.09 -1.00 0.00 0.00 179.01 178.84 1s8a h ARG 32 N 0.85 0.21 -0.28 2.33 2.43 -1.31 -2.89 114.38 115.71 1s8a h ARG 32 Ca 0.15 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.29 1s8a h ARG 32 Cb 0.55 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 1s8a h ARG 32 CO 0.03 0.28 0.00 0.72 -1.51 0.00 0.00 179.97 179.49 1s8a n HIS 33 N -4.36 0.94 -0.22 2.20 8.25 -0.97 -4.74 115.22 116.32 1s8a n HIS 33 Ca -0.01 -0.84 0.02 0.00 -0.26 0.00 0.00 57.72 56.64 1s8a n HIS 33 Cb 0.20 -0.29 0.13 0.00 1.12 0.00 0.00 29.99 31.15 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 1.91 0.21 -0.60 -0.41 4.15 -0.81 0.90 115.11 120.46 1s8a h GLN 34 Ca 0.00 -0.01 0.14 0.00 0.77 0.00 0.00 58.65 59.55 1s8a h GLN 34 Cb 1.39 -0.05 -0.03 0.00 0.21 0.00 0.00 27.48 29.00 1s8a h GLN 34 CO 0.21 0.14 0.41 -1.35 -1.93 0.00 0.00 178.83 176.31 1s8a h PRO 35 N 0.22 0.19 0.03 -2.39 0.11 -1.85 -0.06 132.00 128.25 1s8a h PRO 35 Ca 0.35 -0.01 -0.13 0.00 0.11 0.00 0.00 66.00 66.32 1s8a h PRO 35 Cb 0.56 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 31.62 1s8a h PRO 35 CO -0.48 0.12 -0.69 1.25 -0.21 0.00 0.00 178.00 178.00 1s8a h LEU 36 N 0.19 0.11 -2.28 2.35 6.46 -1.37 -3.35 115.31 117.43 1s8a h LEU 36 Ca 0.28 -0.83 -0.00 0.00 -0.12 0.00 0.00 57.88 57.22 1s8a h LEU 36 Cb 0.86 -0.04 -0.00 0.00 -0.73 0.00 0.00 40.66 40.75 1s8a h LEU 36 CO -0.05 1.29 -0.01 -0.07 -0.62 0.00 0.00 178.44 178.98 1s8a h LEU 37 N -0.82 0.00 -2.23 2.25 3.38 -0.47 -1.59 115.31 115.83 1s8a h LEU 37 Ca -0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.80 1s8a h LEU 37 Cb 1.28 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.03 1s8a h LEU 37 CO -0.04 0.01 0.00 -0.33 0.09 0.00 0.00 178.44 178.17 1s8a h GLU 38 N 0.00 0.00 -0.01 1.13 5.08 -1.15 -1.90 114.58 117.73 1s8a h GLU 38 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1s8a h GLU 38 Cb 0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.26 1s8a h GLU 38 CO 0.00 0.00 -0.01 1.04 -1.00 0.00 0.00 179.01 179.04 1s8a n GLN 39 N -3.00 1.30 -4.66 2.33 6.02 -0.60 -4.91 117.38 113.86 1s8a n GLN 39 Ca -0.01 -0.50 -0.30 0.00 -0.01 0.00 0.00 57.00 56.18 1s8a n GLN 39 Cb 0.16 -1.49 -0.08 0.00 1.02 0.00 0.00 30.24 29.85 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 -2.04 1.92 -0.27 1.08 3.76 -0.72 -4.78 115.29 114.23 1s8a s HIS 40 Ca 0.41 -1.02 -0.12 0.00 -0.15 0.00 0.00 55.06 54.18 1s8a s HIS 40 Cb 0.21 -1.49 -0.05 0.00 1.11 0.00 0.00 32.58 32.37 1s8a s HIS 40 CO 0.36 0.10 0.25 0.08 -0.85 0.00 0.00 174.74 174.68 1s8a s VAL 41 N -2.97 5.26 -0.11 -0.90 1.01 -0.44 -5.01 120.40 117.25 1s8a s VAL 41 Ca 0.15 0.32 -0.07 0.00 0.00 0.00 0.00 61.98 62.37 1s8a s VAL 41 Cb 0.03 -3.59 -0.04 0.00 0.00 0.00 0.00 36.38 32.78 1s8a s VAL 41 CO 0.08 0.22 0.15 -0.76 0.00 0.00 0.00 175.10 174.80 1s8a s LEU 42 N 1.82 4.39 0.09 3.92 1.43 -1.26 -0.76 118.68 128.31 1s8a s LEU 42 Ca 0.10 0.48 0.03 0.00 -1.03 0.00 0.00 54.13 53.71 1s8a s LEU 42 Cb -0.16 -2.11 -0.03 0.00 0.03 0.00 0.00 46.19 43.92 1s8a s LEU 42 CO 0.10 0.40 -0.09 -0.31 0.23 0.00 0.00 176.35 176.68 1s8a s TYR 43 N -1.04 0.96 0.10 0.29 1.51 0.33 -1.15 117.35 118.35 1s8a s TYR 43 Ca 0.16 -0.67 -0.26 0.00 -1.01 0.00 0.00 57.07 55.28 1s8a s TYR 43 Cb -0.12 -0.54 0.08 0.00 -0.11 0.00 0.00 41.96 41.27 1s8a s TYR 43 CO 0.05 -0.04 0.88 0.00 -1.11 0.00 0.00 175.55 175.32 1s8a s ALA 44 N -2.45 -1.69 0.61 3.71 0.00 -0.69 -0.38 121.76 120.87 1s8a s ALA 44 Ca 0.04 0.50 -0.13 0.00 0.00 0.00 0.00 51.96 52.36 1s8a s ALA 44 Cb -0.03 0.59 -0.04 0.00 0.00 0.00 0.00 23.12 23.65 1s8a s ALA 44 CO -0.01 -0.87 1.03 0.95 0.00 0.00 0.00 175.76 176.86 1s8a s THR 45 N -3.31 4.35 0.00 0.00 -4.23 -1.23 0.77 115.64 111.98 1s8a s THR 45 Ca 0.08 0.90 0.00 0.00 -1.18 0.00 0.00 61.69 61.49 1s8a s THR 45 Cb -0.01 -3.63 0.00 0.00 1.34 0.00 0.00 72.50 70.19 1s8a s THR 45 CO -0.04 -0.86 0.47 0.61 -0.54 0.00 0.00 174.62 174.26 1s8a n GLY 46 N -1.99 -1.62 0.38 3.99 0.00 0.47 -0.51 105.19 105.92 1s8a n GLY 46 Ca 0.07 0.31 -0.17 0.00 0.00 0.00 0.00 46.02 46.23 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 0.25 -0.76 2.61 2.02 -1.88 -2.68 112.91 112.47 1s8a h THR 47 Ca 0.00 -0.17 0.17 0.00 0.77 0.00 0.00 66.41 67.18 1s8a h THR 47 Cb 0.00 0.30 -0.13 0.00 -1.74 0.00 0.00 68.15 66.58 1s8a h THR 47 CO 0.00 0.02 0.04 0.74 0.37 0.00 0.00 175.52 176.69 1s8a h THR 48 N -1.05 0.36 0.29 3.16 2.02 -1.86 -1.51 112.91 114.32 1s8a h THR 48 Ca -0.09 -0.04 0.00 0.00 0.77 0.00 0.00 66.41 67.04 1s8a h THR 48 Cb 0.74 0.22 -0.03 0.00 -1.74 0.00 0.00 68.15 67.34 1s8a h THR 48 CO 0.15 0.02 -0.34 1.23 0.37 0.00 0.00 175.52 176.96 1s8a h GLY 49 N 0.13 -0.76 1.01 2.16 0.00 -0.68 -2.09 103.07 102.84 1s8a h GLY 49 Ca 0.42 0.40 0.01 0.00 0.00 0.00 0.00 47.33 48.16 1s8a h GLY 49 CO -0.64 -0.28 0.65 3.43 0.00 0.00 0.00 176.54 179.70 1s8a h ASN 50 N -0.68 1.14 -0.42 0.19 2.35 -1.06 -2.18 115.58 114.93 1s8a h ASN 50 Ca -0.01 -0.03 -0.02 0.00 -0.55 0.00 0.00 56.30 55.68 1s8a h ASN 50 Cb 0.63 -0.29 -0.02 0.00 0.05 0.00 0.00 38.32 38.69 1s8a h ASN 50 CO -0.09 0.83 0.20 -0.07 -1.65 0.00 0.00 177.43 176.64 1s8a h LEU 51 N 1.35 0.59 0.13 1.61 3.38 -1.09 -1.18 115.31 120.09 1s8a h LEU 51 Ca 0.36 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.27 1s8a h LEU 51 Cb -0.15 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.45 1s8a h LEU 51 CO -0.08 0.53 -0.06 0.40 0.09 0.00 0.00 178.44 179.32 1s8a h ILE 52 N 0.65 0.96 -0.78 1.22 2.04 -0.84 -2.50 117.51 118.26 1s8a h ILE 52 Ca 0.16 -1.23 0.01 0.00 1.00 0.00 0.00 64.86 64.80 1s8a h ILE 52 Cb 0.11 1.63 -0.04 0.00 -0.74 0.00 0.00 36.82 37.78 1s8a h ILE 52 CO -0.02 0.25 0.51 0.77 0.00 0.00 0.00 178.15 179.67 1s8a h SER 53 N -0.84 0.88 1.29 1.72 4.64 -1.39 0.22 113.55 120.07 1s8a h SER 53 Ca -0.02 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.28 1s8a h SER 53 Cb 0.55 -0.22 0.00 0.00 -0.31 0.00 0.00 62.40 62.42 1s8a h SER 53 CO 0.03 0.63 0.00 0.03 -0.87 0.00 0.00 176.83 176.65 1s8a h ARG 54 N 1.04 0.00 0.00 4.77 -0.00 -1.29 0.39 114.38 119.29 1s8a h ARG 54 Ca 0.29 0.00 -0.20 0.00 -0.50 0.00 0.00 59.98 59.57 1s8a h ARG 54 Cb -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 29.97 29.83 1s8a h ARG 54 CO -0.07 0.00 -2.16 0.00 0.00 0.00 0.00 179.97 177.75 1s8a n ALA 55 N -2.08 2.05 0.10 0.04 0.00 -0.52 -4.60 120.51 115.50 1s8a n ALA 55 Ca 0.02 -0.94 0.02 0.00 0.00 0.00 0.00 53.44 52.54 1s8a n ALA 55 Cb 0.37 -0.39 -0.03 0.00 0.00 0.00 0.00 19.45 19.39 1s8a n ALA 55 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1s8a n THR 56 N -2.50 0.00 -0.41 0.00 -2.24 0.66 -5.00 114.28 104.79 1s8a n THR 56 Ca -0.20 -0.23 0.00 0.00 -2.27 0.00 0.00 64.05 61.35 1s8a n THR 56 Cb 0.88 0.66 0.00 0.00 -2.10 0.00 0.00 70.33 69.76 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 1.73 2.12 3.78 3.38 0.00 0.14 -5.00 105.19 111.33 1s8a n GLY 57 Ca -0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.02 3.28 -0.12 1.61 1.00 -1.25 -4.98 119.30 118.82 1s8a s MET 58 Ca 0.00 1.53 -0.28 0.00 0.00 0.00 0.00 55.69 56.94 1s8a s MET 58 Cb 0.00 -2.00 -0.02 0.00 0.00 0.00 0.00 34.83 32.81 1s8a s MET 58 CO 0.00 -0.89 0.92 1.21 0.00 0.00 0.00 175.02 176.26 1s8a s ASN 59 N -2.00 7.14 -0.07 3.03 2.47 -1.26 -4.23 114.94 120.02 1s8a s ASN 59 Ca 0.71 1.40 0.02 0.00 0.42 0.00 0.00 52.86 55.41 1s8a s ASN 59 Cb -0.22 -2.51 0.01 0.00 -1.45 0.00 0.00 41.25 37.08 1s8a s ASN 59 CO 0.30 -0.39 -0.12 -0.69 -3.72 0.00 0.00 177.10 172.47 1s8a s VAL 60 N 1.89 1.16 -0.84 -5.21 1.01 -1.26 -4.41 120.40 112.74 1s8a s VAL 60 Ca 0.44 -0.49 -0.25 0.00 0.00 0.00 0.00 61.98 61.69 1s8a s VAL 60 Cb -0.18 -1.07 0.05 0.00 0.00 0.00 0.00 36.38 35.18 1s8a s VAL 60 CO 0.17 0.36 1.30 0.20 0.00 0.00 0.00 175.10 177.13 1s8a s ASN 61 N 0.72 6.30 -0.08 3.32 0.01 -0.30 -4.93 114.94 119.99 1s8a s ASN 61 Ca -0.13 -0.92 -0.28 0.00 -0.71 0.00 0.00 52.86 50.81 1s8a s ASN 61 Cb -0.16 -2.54 -0.02 0.00 0.41 0.00 0.00 41.25 38.94 1s8a s ASN 61 CO 0.03 -1.65 0.93 0.00 -1.51 0.00 0.00 177.10 174.89 1s8a s ALA 62 N 5.17 3.33 0.20 0.60 0.00 -1.26 -1.71 121.76 128.10 1s8a s ALA 62 Ca 0.37 0.34 0.00 0.00 0.00 0.00 0.00 51.96 52.67 1s8a s ALA 62 Cb -0.06 -3.30 0.00 0.00 0.00 0.00 0.00 23.12 19.76 1s8a s ALA 62 CO 0.05 -0.42 0.01 -1.33 0.00 0.00 0.00 175.76 174.07 1s8a n MET 63 N 4.51 0.80 -1.38 0.00 2.81 0.23 -4.85 117.12 119.25 1s8a n MET 63 Ca 0.06 -0.03 -0.30 0.00 -1.81 0.00 0.00 57.70 55.62 1s8a n MET 63 Cb 0.50 -0.00 0.10 0.00 -0.71 0.00 0.00 33.22 33.11 1s8a n MET 63 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 1s8a s LEU 64 N 0.00 2.64 0.51 4.03 1.43 -1.26 -0.39 118.68 125.63 1s8a s LEU 64 Ca 0.01 1.51 -0.22 0.00 -1.03 0.00 0.00 54.13 54.39 1s8a s LEU 64 Cb -0.00 -4.11 -0.06 0.00 0.03 0.00 0.00 46.19 42.05 1s8a s LEU 64 CO 0.00 -2.14 1.27 -0.55 0.23 0.00 0.00 176.35 175.16 1s8a s SER 65 N -3.62 5.69 0.14 2.29 0.15 -1.26 -1.61 113.70 115.47 1s8a s SER 65 Ca 0.61 2.54 -0.32 0.00 0.70 0.00 0.00 55.95 59.49 1s8a s SER 65 Cb -0.16 -2.62 -0.09 0.00 -1.71 0.00 0.00 66.02 61.44 1s8a s SER 65 CO 0.56 -1.26 1.54 1.23 1.20 0.00 0.00 173.24 176.50 1s8a h GLY 66 N 1.73 -0.95 0.51 9.45 0.00 -1.92 0.25 103.07 112.14 1s8a h GLY 66 Ca -0.50 0.75 0.19 0.00 0.00 0.00 0.00 47.33 47.77 1s8a h GLY 66 CO 0.59 -0.06 0.54 -2.55 0.00 0.00 0.00 176.54 175.06 1s8a h PRO 67 N -0.24 0.26 -0.01 4.80 0.11 -1.96 -1.07 132.00 133.89 1s8a h PRO 67 Ca 0.11 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 66.20 1s8a h PRO 67 Cb 0.52 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 31.57 1s8a h PRO 67 CO -0.73 0.17 -0.01 -1.33 -0.21 0.00 0.00 178.00 175.89 1s8a n MET 68 N -4.44 1.45 0.00 1.05 2.81 -0.51 -4.87 117.12 112.61 1s8a n MET 68 Ca 0.16 -0.70 0.00 0.00 -1.81 0.00 0.00 57.70 55.35 1s8a n MET 68 Cb 0.68 -1.49 0.00 0.00 -0.71 0.00 0.00 33.22 31.70 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 1.14 0.67 0.32 3.03 0.00 -0.42 -4.89 105.19 105.03 1s8a n GLY 69 Ca 0.20 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.27 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 1.37 1.01 -0.02 0.00 -0.82 -1.66 103.07 102.95 1s8a h GLY 70 Ca 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 47.33 47.02 1s8a h GLY 70 CO 0.00 0.09 0.48 -0.55 0.00 0.00 0.00 176.54 176.56 1s8a h ASP 71 N 0.78 0.88 0.48 0.19 3.45 -1.80 -1.99 116.42 118.42 1s8a h ASP 71 Ca 0.43 -0.04 -0.16 0.00 0.43 0.00 0.00 57.03 57.69 1s8a h ASP 71 Cb 0.47 -0.22 -0.01 0.00 -0.56 0.00 0.00 39.33 39.00 1s8a h ASP 71 CO -0.28 0.66 -0.69 1.56 -1.57 0.00 0.00 179.24 178.91 1s8a h GLN 72 N 1.03 0.18 -0.80 3.56 4.20 -1.75 -0.34 115.11 121.19 1s8a h GLN 72 Ca 0.27 -0.15 -0.04 0.00 0.06 0.00 0.00 58.65 58.80 1s8a h GLN 72 Cb -0.09 0.03 -0.04 0.00 0.30 0.00 0.00 27.48 27.69 1s8a h GLN 72 CO -0.06 0.80 0.35 1.96 -0.67 0.00 0.00 178.83 181.22 1s8a h GLN 73 N 0.12 1.18 -0.44 1.46 4.20 -0.90 0.10 115.11 120.83 1s8a h GLN 73 Ca -0.02 -0.20 -0.10 0.00 0.06 0.00 0.00 58.65 58.40 1s8a h GLN 73 Cb 1.24 -0.20 -0.01 0.00 0.30 0.00 0.00 27.48 28.80 1s8a h GLN 73 CO 0.10 0.94 -0.11 0.28 -0.67 0.00 0.00 178.83 179.37 1s8a h VAL 74 N 1.15 1.27 -0.55 -0.54 2.07 -1.13 -1.79 116.25 116.73 1s8a h VAL 74 Ca 0.27 -1.22 0.02 0.00 0.82 0.00 0.00 66.70 66.59 1s8a h VAL 74 Cb 0.17 1.16 -0.03 0.00 -1.52 0.00 0.00 31.29 31.07 1s8a h VAL 74 CO -0.03 0.42 0.34 1.23 0.02 0.00 0.00 177.57 179.55 1s8a h GLY 75 N 0.68 0.79 0.89 2.17 0.00 -0.52 -0.52 103.07 106.56 1s8a h GLY 75 Ca 0.11 -0.26 0.01 0.00 0.00 0.00 0.00 47.33 47.19 1s8a h GLY 75 CO 0.04 0.23 -0.03 0.00 0.00 0.00 0.00 176.54 176.78 1s8a h ALA 76 N 1.23 -0.02 -0.93 3.60 0.00 -0.62 -1.43 119.26 121.09 1s8a h ALA 76 Ca 0.22 0.01 0.07 0.00 0.00 0.00 0.00 54.91 55.21 1s8a h ALA 76 Cb -0.00 0.06 -0.07 0.00 0.00 0.00 0.00 17.79 17.78 1s8a h ALA 76 CO -0.08 -0.52 0.59 -0.07 0.00 0.00 0.00 179.25 179.16 1s8a h LEU 77 N -0.05 0.92 0.03 0.00 3.38 -0.95 -1.02 115.31 117.62 1s8a h LEU 77 Ca 0.02 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 1s8a h LEU 77 Cb 0.08 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.66 1s8a h LEU 77 CO -0.05 0.57 -0.01 0.40 0.09 0.00 0.00 178.44 179.43 1s8a h ILE 78 N 1.04 1.04 0.00 1.22 2.04 -0.59 0.87 117.51 123.13 1s8a h ILE 78 Ca 0.42 -0.21 -0.01 0.00 1.00 0.00 0.00 64.86 66.06 1s8a h ILE 78 Cb 0.23 1.18 -0.00 0.00 -0.74 0.00 0.00 36.82 37.49 1s8a h ILE 78 CO -0.19 0.05 -0.03 0.77 0.00 0.00 0.00 178.15 178.75 1s8a h SER 79 N -0.13 0.00 -0.03 1.72 4.64 -0.77 0.08 113.55 119.06 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 0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 1s8a h SER 79 CO 0.01 0.03 0.00 -0.62 -0.87 0.00 0.00 176.83 175.38 1s8a n GLU 80 N -4.36 1.30 -1.13 4.77 1.02 -0.43 -4.90 120.64 116.90 1s8a n GLU 80 Ca -0.03 -0.44 -0.05 0.00 -0.02 0.00 0.00 57.16 56.62 1s8a n GLU 80 Cb 0.12 -1.43 -0.02 0.00 -0.02 0.00 0.00 31.44 30.08 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 1.02 0.73 0.31 0.62 0.00 0.02 -4.92 105.19 102.97 1s8a n GLY 81 Ca 0.19 -0.84 0.11 0.00 0.00 0.00 0.00 46.02 45.48 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 -2.85 0.78 -4.99 1.61 5.02 0.25 -4.85 118.16 113.13 1s8a n LYS 82 Ca -0.05 -0.62 -0.30 0.00 -2.02 0.00 0.00 58.31 55.33 1s8a n LYS 82 Cb 0.15 -1.49 -0.17 0.00 -0.02 0.00 0.00 35.03 33.51 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 -2.65 1.77 -0.07 -0.18 -1.09 -1.21 -4.80 121.20 112.96 1s8a s ILE 83 Ca 0.16 -0.85 0.16 0.00 -2.23 0.00 0.00 60.65 57.89 1s8a s ILE 83 Cb 0.18 -1.55 -0.24 0.00 -1.58 0.00 0.00 42.46 39.27 1s8a s ILE 83 CO 0.66 0.49 0.26 0.47 -1.23 0.00 0.00 174.94 175.59 1s8a n ASP 84 N 3.65 1.11 -3.81 3.58 8.00 0.30 -4.76 116.55 124.61 1s8a n ASP 84 Ca -0.20 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.17 1s8a n ASP 84 Cb 0.52 1.46 -0.14 0.00 -0.02 0.00 0.00 41.12 42.95 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 -2.90 -0.02 -0.17 2.53 1.01 -0.96 -3.89 120.40 116.00 1s8a s VAL 85 Ca -0.07 0.07 0.01 0.00 0.00 0.00 0.00 61.98 62.00 1s8a s VAL 85 Cb 0.09 -0.13 0.01 0.00 0.00 0.00 0.00 36.38 36.35 1s8a s VAL 85 CO 0.69 0.03 -0.20 -0.22 0.00 0.00 0.00 175.10 175.40 1s8a s LEU 86 N 0.44 2.17 -0.33 3.92 2.96 -0.84 -0.59 118.68 126.41 1s8a s LEU 86 Ca -0.03 -0.62 -0.02 0.00 -0.22 0.00 0.00 54.13 53.24 1s8a s LEU 86 Cb -0.05 -1.48 0.07 0.00 0.50 0.00 0.00 46.19 45.23 1s8a s LEU 86 CO -0.02 0.03 0.05 -0.63 -1.32 0.00 0.00 176.35 174.46 1s8a s ILE 87 N 1.13 3.01 -0.33 6.68 -1.09 -0.13 -1.27 121.20 129.21 1s8a s ILE 87 Ca 0.01 -1.60 0.01 0.00 -2.23 0.00 0.00 60.65 56.83 1s8a s ILE 87 Cb -0.14 -2.84 0.10 0.00 -1.58 0.00 0.00 42.46 38.00 1s8a s ILE 87 CO -0.09 -0.27 0.09 0.12 -1.23 0.00 0.00 174.94 173.56 1s8a s PHE 88 N 1.20 2.37 -0.93 3.97 5.99 0.00 -0.52 117.98 130.07 1s8a s PHE 88 Ca -0.01 -2.18 -0.18 0.00 0.00 0.00 0.00 56.93 54.56 1s8a s PHE 88 Cb -0.20 -2.11 0.14 0.00 0.00 0.00 0.00 43.02 40.85 1s8a s PHE 88 CO -0.02 -0.89 1.10 -0.06 -0.00 0.00 0.00 175.22 175.34 1s8a s PHE 89 N 1.30 3.21 0.37 10.12 2.99 0.01 -4.11 117.98 131.87 1s8a s PHE 89 Ca 0.11 -1.50 -0.04 0.00 0.00 0.00 0.00 56.93 55.50 1s8a s PHE 89 Cb -0.18 -4.23 -0.04 0.00 0.00 0.00 0.00 43.02 38.57 1s8a s PHE 89 CO -0.18 -1.42 0.63 1.67 -0.00 0.00 0.00 175.22 175.92 1s8a s TRP 90 N 2.33 3.50 -0.38 0.36 1.48 -1.26 -1.27 118.94 123.70 1s8a s TRP 90 Ca 0.31 0.64 -0.26 0.00 -1.06 0.00 0.00 56.10 55.74 1s8a s TRP 90 Cb -0.05 -2.13 0.02 0.00 -1.16 0.00 0.00 33.47 30.15 1s8a s TRP 90 CO -0.09 0.02 0.93 0.34 -4.06 0.00 0.00 176.95 174.09 1s8a s ASP 91 N -3.65 6.66 0.00 -2.66 -1.08 -1.26 -4.90 116.67 109.78 1s8a s ASP 91 Ca 0.44 0.53 0.30 0.00 -0.52 0.00 0.00 52.55 53.30 1s8a s ASP 91 Cb -0.10 -2.47 1.55 0.00 -1.46 0.00 0.00 42.92 40.44 1s8a s ASP 91 CO 0.36 -0.89 2.03 -0.81 0.52 0.00 0.00 175.17 176.37 1s8a n PRO 92 N 6.86 1.01 -0.08 4.34 -0.04 -1.26 -3.58 135.00 142.25 1s8a n PRO 92 Ca 0.07 -0.25 0.07 0.00 -0.04 0.00 0.00 63.50 63.35 1s8a n PRO 92 Cb 0.48 -1.49 0.10 0.00 -0.04 0.00 0.00 33.50 32.54 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 -0.78 2.07 -3.72 1.53 4.77 -1.26 -5.02 117.00 114.59 1s8a n LEU 93 Ca 0.20 -2.65 -0.12 0.00 -0.03 0.00 0.00 56.01 53.41 1s8a n LEU 93 Cb 0.21 -0.30 -0.12 0.00 -2.33 0.00 0.00 43.42 40.88 1s8a n LEU 93 CO 0.19 0.62 -0.05 0.20 -1.33 0.00 0.00 177.39 177.02 1s8a s ASN 94 N -2.28 -0.35 0.12 -1.43 0.01 -1.23 -5.15 114.94 104.62 1s8a s ASN 94 Ca 0.22 0.66 -0.29 0.00 -0.71 0.00 0.00 52.86 52.74 1s8a s ASN 94 Cb 0.19 0.56 -0.06 0.00 0.41 0.00 0.00 41.25 42.36 1s8a s ASN 94 CO 0.02 -0.16 0.90 0.00 -1.51 0.00 0.00 177.10 176.35 1s8a s ALA 95 N 1.10 3.30 0.17 0.60 0.00 -1.26 -4.80 121.76 120.86 1s8a s ALA 95 Ca -0.08 0.50 0.11 0.00 0.00 0.00 0.00 51.96 52.50 1s8a s ALA 95 Cb -0.08 -3.19 -0.04 0.00 0.00 0.00 0.00 23.12 19.81 1s8a s ALA 95 CO -0.08 0.04 -0.23 0.14 0.00 0.00 0.00 175.76 175.63 1s8a s VAL 96 N -0.23 2.42 0.21 0.00 -7.23 -1.26 -5.05 120.40 109.26 1s8a s VAL 96 Ca 0.44 -1.89 -0.07 0.00 -1.81 0.00 0.00 61.98 58.65 1s8a s VAL 96 Cb -0.23 -2.13 0.09 0.00 0.56 0.00 0.00 36.38 34.67 1s8a s VAL 96 CO 0.28 -0.04 1.69 -0.65 -0.31 0.00 0.00 175.10 176.08 1s8a h PRO 97 N 3.42 1.02 -1.23 4.82 0.11 -2.03 -2.89 132.00 135.21 1s8a h PRO 97 Ca -0.48 -0.29 -0.20 0.00 0.11 0.00 0.00 66.00 65.14 1s8a h PRO 97 Cb 1.19 -0.11 -0.11 0.00 0.11 0.00 0.00 31.00 32.09 1s8a h PRO 97 CO 0.45 0.98 0.26 1.04 -0.21 0.00 0.00 178.00 180.52 1s8a n GLN 98 N -4.20 1.49 -0.37 1.05 3.00 -1.26 -4.45 117.38 112.64 1s8a n GLN 98 Ca 0.03 -1.08 0.01 0.00 -0.01 0.00 0.00 57.00 55.95 1s8a n GLN 98 Cb 0.32 -1.42 0.15 0.00 0.00 0.00 0.00 30.24 29.28 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 0.71 1.08 -0.72 1.08 1.82 -1.94 -1.65 116.42 116.80 1s8a h ASP 99 Ca 0.22 -0.01 -0.02 0.00 -0.39 0.00 0.00 57.03 56.83 1s8a h ASP 99 Cb 1.39 -0.24 -0.03 0.00 0.68 0.00 0.00 39.33 41.13 1s8a h ASP 99 CO 0.45 0.73 0.36 1.55 -1.61 0.00 0.00 179.24 180.72 1s8a h PRO 100 N 1.25 1.05 -0.80 0.28 0.13 -1.88 -1.67 132.00 130.35 1s8a h PRO 100 Ca 0.41 -0.14 -0.03 0.00 -0.87 0.00 0.00 66.00 65.37 1s8a h PRO 100 Cb 0.04 -0.20 -0.04 0.00 0.13 0.00 0.00 31.00 30.94 1s8a h PRO 100 CO -0.14 0.80 0.39 -0.44 -0.23 0.00 0.00 178.00 178.39 1s8a h ASP 101 N 1.05 1.04 0.13 1.44 5.19 -1.73 0.25 116.42 123.79 1s8a h ASP 101 Ca 0.26 -0.12 -0.01 0.00 -0.62 0.00 0.00 57.03 56.54 1s8a h ASP 101 Cb 0.09 -0.27 0.00 0.00 0.18 0.00 0.00 39.33 39.34 1s8a h ASP 101 CO -0.03 0.87 -0.06 0.58 -3.12 0.00 0.00 179.24 177.47 1s8a h VAL 102 N 1.14 0.91 -0.31 -1.35 2.07 -0.55 -0.73 116.25 117.42 1s8a h VAL 102 Ca 0.28 -0.15 -0.05 0.00 0.82 0.00 0.00 66.70 67.59 1s8a h VAL 102 Cb 0.11 1.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.86 1s8a h VAL 102 CO -0.04 0.04 -0.04 0.11 0.02 0.00 0.00 177.57 177.66 1s8a h LYS 103 N -0.25 0.49 -0.12 1.57 6.56 -1.13 -1.99 116.57 121.70 1s8a h LYS 103 Ca -0.02 -0.11 -0.16 0.00 -1.06 0.00 0.00 60.65 59.30 1s8a h LYS 103 Cb 0.20 -0.07 -0.01 0.00 -0.57 0.00 0.00 32.23 31.78 1s8a h LYS 103 CO 0.03 0.54 -0.61 0.00 -2.06 0.00 0.00 179.45 177.35 1s8a h ALA 104 N 1.50 0.71 -0.12 3.86 0.00 -0.75 -0.87 119.26 123.60 1s8a h ALA 104 Ca 0.10 -0.55 -0.03 0.00 0.00 0.00 0.00 54.91 54.43 1s8a h ALA 104 Cb 0.37 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1s8a h ALA 104 CO 0.02 0.72 -0.05 1.25 0.00 0.00 0.00 179.25 181.18 1s8a h LEU 105 N 0.32 0.25 -1.40 0.00 5.85 -0.82 -2.28 115.31 117.23 1s8a h LEU 105 Ca -0.01 -0.41 -0.06 0.00 0.84 0.00 0.00 57.88 58.24 1s8a h LEU 105 Cb 1.15 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 42.11 1s8a h LEU 105 CO 0.11 0.60 -0.30 -0.07 -0.34 0.00 0.00 178.44 178.43 1s8a h LEU 106 N -0.11 0.00 -0.14 2.25 3.38 -1.34 -1.62 115.31 117.73 1s8a h LEU 106 Ca 0.03 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 1s8a h LEU 106 Cb 0.50 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 1s8a h LEU 106 CO 0.02 0.30 0.02 -0.09 0.09 0.00 0.00 178.44 178.78 1s8a h ARG 107 N 0.00 0.24 -0.34 1.13 2.43 -1.00 -2.04 114.38 114.80 1s8a h ARG 107 Ca -0.00 -0.07 -0.09 0.00 -0.81 0.00 0.00 59.98 59.01 1s8a h ARG 107 Cb 0.54 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.04 1s8a h ARG 107 CO 0.04 0.43 -0.18 -0.07 -1.51 0.00 0.00 179.97 178.68 1s8a h LEU 108 N 0.01 0.62 -1.45 3.80 3.38 -1.20 -0.73 115.31 119.74 1s8a h LEU 108 Ca 0.04 -0.19 -0.06 0.00 0.09 0.00 0.00 57.88 57.76 1s8a h LEU 108 Cb 0.31 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 1s8a h LEU 108 CO 0.00 0.81 -0.28 0.00 0.09 0.00 0.00 178.44 179.06 1s8a h ALA 109 N 1.25 1.51 -0.05 1.53 0.00 -1.21 -0.31 119.26 121.97 1s8a h ALA 109 Ca 0.09 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.65 1s8a h ALA 109 Cb 0.62 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1s8a h ALA 109 CO 0.04 0.35 -0.33 1.15 0.00 0.00 0.00 179.25 180.47 1s8a h THR 110 N 0.00 1.44 -0.37 0.00 2.02 -0.71 -3.07 112.91 112.22 1s8a h THR 110 Ca -0.00 -1.78 0.00 0.00 0.77 0.00 0.00 66.41 65.40 1s8a h THR 110 Cb 0.50 2.41 -0.02 0.00 -1.74 0.00 0.00 68.15 69.31 1s8a h THR 110 CO 0.04 0.51 0.24 0.58 0.37 0.00 0.00 175.52 177.25 1s8a h VAL 111 N -0.21 1.11 -0.04 3.16 2.07 -0.79 -2.75 116.25 118.80 1s8a h VAL 111 Ca -0.03 -0.22 0.00 0.00 0.82 0.00 0.00 66.70 67.27 1s8a h VAL 111 Cb 0.99 0.59 0.00 0.00 -1.52 0.00 0.00 31.29 31.36 1s8a h VAL 111 CO 0.07 0.10 0.00 0.79 0.02 0.00 0.00 177.57 178.55 1s8a n TRP 112 N -4.81 0.06 -3.81 1.57 7.02 -0.16 -4.61 117.44 112.70 1s8a n TRP 112 Ca -0.00 -0.03 -0.28 0.00 -1.02 0.00 0.00 57.50 56.17 1s8a n TRP 112 Cb 0.04 0.00 0.01 0.00 -2.42 0.00 0.00 31.31 28.94 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 -0.47 -2.64 -4.62 -0.99 5.15 -1.04 -4.86 115.26 105.80 1s8a n ASN 113 Ca 0.09 -0.99 -0.26 0.00 -0.60 0.00 0.00 54.58 52.81 1s8a n ASN 113 Cb 0.08 -3.30 -0.08 0.00 -0.53 0.00 0.00 39.78 35.95 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 -3.70 3.48 0.25 -1.44 -4.36 -1.19 -4.85 121.20 109.38 1s8a s ILE 114 Ca 0.21 -1.57 -0.31 0.00 -0.26 0.00 0.00 60.65 58.72 1s8a s ILE 114 Cb -0.08 -2.75 -0.12 0.00 1.25 0.00 0.00 42.46 40.76 1s8a s ILE 114 CO 0.87 -0.14 1.63 -2.65 0.24 0.00 0.00 174.94 174.89 1s8a n PRO 115 N -0.13 2.64 -4.16 0.37 -0.02 -1.25 -4.87 135.00 127.58 1s8a n PRO 115 Ca -0.10 0.94 -0.18 0.00 -2.02 0.00 0.00 63.50 62.15 1s8a n PRO 115 Cb 0.56 -2.74 -0.15 0.00 -0.02 0.00 0.00 33.50 31.14 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 0.53 0.45 -0.06 -1.45 1.01 -1.26 -1.98 120.40 117.64 1s8a s VAL 116 Ca 0.70 -0.17 0.03 0.00 0.00 0.00 0.00 61.98 62.54 1s8a s VAL 116 Cb -0.53 -0.44 0.01 0.00 0.00 0.00 0.00 36.38 35.43 1s8a s VAL 116 CO 0.41 0.16 -0.13 0.00 0.00 0.00 0.00 175.10 175.54 1s8a s ALA 117 N 0.36 1.32 -0.97 5.51 0.00 -0.40 -4.94 121.76 122.65 1s8a s ALA 117 Ca -0.04 -0.49 0.10 0.00 0.00 0.00 0.00 51.96 51.53 1s8a s ALA 117 Cb -0.08 -0.55 0.00 0.00 0.00 0.00 0.00 23.12 22.50 1s8a s ALA 117 CO -0.00 0.16 0.66 0.25 0.00 0.00 0.00 175.76 176.82 1s8a n THR 118 N 3.63 0.00 -4.14 0.00 -2.24 -1.26 -0.82 114.28 109.45 1s8a n THR 118 Ca -0.21 -0.40 -0.12 0.00 -2.27 0.00 0.00 64.05 61.05 1s8a n THR 118 Cb 0.52 1.13 -0.08 0.00 -2.10 0.00 0.00 70.33 69.80 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 -1.33 0.21 0.18 3.42 6.03 -1.26 -4.43 114.94 117.76 1s8a s ASN 119 Ca 0.09 -1.28 -0.11 0.00 -1.03 0.00 0.00 52.86 50.53 1s8a s ASN 119 Cb 0.08 0.47 0.09 0.00 -3.03 0.00 0.00 41.25 38.86 1s8a s ASN 119 CO 0.25 -0.97 1.72 0.58 -2.03 0.00 0.00 177.10 176.65 1s8a h VAL 120 N 2.46 1.24 -0.41 3.54 2.07 -1.97 -2.27 116.25 120.91 1s8a h VAL 120 Ca -0.32 -0.80 -0.00 0.00 0.82 0.00 0.00 66.70 66.40 1s8a h VAL 120 Cb 1.25 0.57 -0.02 0.00 -1.52 0.00 0.00 31.29 31.57 1s8a h VAL 120 CO 0.46 0.31 0.25 0.00 0.02 0.00 0.00 177.57 178.61 1s8a h ALA 121 N 1.09 0.52 -0.37 1.67 0.00 -1.99 0.11 119.26 120.28 1s8a h ALA 121 Ca 0.21 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 1s8a h ALA 121 Cb 0.26 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1s8a h ALA 121 CO -0.01 0.00 0.01 1.15 0.00 0.00 0.00 179.25 180.40 1s8a h THR 122 N 0.54 1.26 -0.52 0.00 2.02 -1.96 -1.96 112.91 112.28 1s8a h THR 122 Ca 0.15 -0.96 0.03 0.00 0.77 0.00 0.00 66.41 66.39 1s8a h THR 122 Cb -0.02 1.15 -0.04 0.00 -1.74 0.00 0.00 68.15 67.50 1s8a h THR 122 CO -0.03 0.32 0.30 0.00 0.37 0.00 0.00 175.52 176.49 1s8a h ALA 123 N 0.88 0.67 -0.63 6.16 0.00 -1.09 -0.67 119.26 124.58 1s8a h ALA 123 Ca 0.11 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1s8a h ALA 123 Cb 0.44 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 1s8a h ALA 123 CO 0.02 -0.00 0.32 -0.44 0.00 0.00 0.00 179.25 179.15 1s8a h ASP 124 N 0.60 0.82 -0.73 0.00 3.32 -0.64 -2.28 116.42 117.50 1s8a h ASP 124 Ca 0.22 -0.12 -0.01 0.00 0.02 0.00 0.00 57.03 57.14 1s8a h ASP 124 Cb 0.05 -0.21 -0.04 0.00 0.22 0.00 0.00 39.33 39.36 1s8a h ASP 124 CO -0.11 0.70 0.42 -0.26 -1.72 0.00 0.00 179.24 178.28 1s8a h PHE 125 N 0.87 0.99 0.14 4.55 -1.00 -0.68 -2.52 116.94 119.28 1s8a h PHE 125 Ca 0.22 -0.01 -0.01 0.00 2.81 0.00 0.00 57.97 60.99 1s8a h PHE 125 Cb 0.09 -0.32 0.00 0.00 3.61 0.00 0.00 35.95 39.33 1s8a h PHE 125 CO -0.00 0.67 -0.07 0.82 -1.61 0.00 0.00 178.31 178.12 1s8a h ILE 126 N 1.03 1.02 0.00 -0.55 2.04 -0.73 -2.87 117.51 117.44 1s8a h ILE 126 Ca 0.26 -0.78 -0.03 0.00 1.00 0.00 0.00 64.86 65.31 1s8a h ILE 126 Cb -0.01 1.50 -0.00 0.00 -0.74 0.00 0.00 36.82 37.57 1s8a h ILE 126 CO -0.05 0.18 -0.13 0.16 0.00 0.00 0.00 178.15 178.31 1s8a h ILE 127 N -0.56 0.49 -0.00 -0.67 3.07 -1.39 -1.46 117.51 116.99 1s8a h ILE 127 Ca -0.02 -0.66 0.00 0.00 1.55 0.00 0.00 64.86 65.73 1s8a h ILE 127 Cb 0.44 1.45 0.00 0.00 -0.27 0.00 0.00 36.82 38.44 1s8a h ILE 127 CO 0.03 0.13 -0.26 0.00 -1.05 0.00 0.00 178.15 177.00 1s8a n GLN 128 N -3.50 0.16 -2.07 0.16 6.02 -0.95 -4.81 117.38 112.39 1s8a n GLN 128 Ca -0.01 -0.07 -0.41 0.00 -0.01 0.00 0.00 57.00 56.50 1s8a n GLN 128 Cb 0.28 -1.50 -0.02 0.00 1.02 0.00 0.00 30.24 30.02 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 -2.88 6.72 0.34 1.08 0.15 -0.55 -4.91 113.70 113.65 1s8a s SER 129 Ca 0.16 2.62 0.11 0.00 0.70 0.00 0.00 55.95 59.54 1s8a s SER 129 Cb 0.19 -2.63 0.92 0.00 -1.71 0.00 0.00 66.02 62.79 1s8a s SER 129 CO 0.60 -0.64 1.76 1.55 1.20 0.00 0.00 173.24 177.71 1s8a h PRO 130 N 4.77 0.55 -0.45 5.44 0.13 -1.89 -1.03 132.00 139.53 1s8a h PRO 130 Ca -0.46 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 1s8a h PRO 130 Cb 1.22 -0.12 0.00 0.00 0.13 0.00 0.00 31.00 32.22 1s8a h PRO 130 CO 0.75 0.37 0.00 0.72 -0.23 0.00 0.00 178.00 179.61 1s8a n HIS 131 N -4.77 0.46 0.18 1.56 8.25 -1.26 -3.82 115.22 115.82 1s8a n HIS 131 Ca 0.25 -0.19 0.02 0.00 -0.26 0.00 0.00 57.72 57.54 1s8a n HIS 131 Cb 0.74 -0.08 0.35 0.00 1.12 0.00 0.00 29.99 32.12 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 1.44 0.00 -0.49 4.41 3.57 -1.46 -2.85 116.94 121.56 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 0.55 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.29 1s8a h PHE 132 CO 0.23 0.38 0.00 0.09 -2.23 0.00 0.00 178.31 176.79 1s8a n ASN 133 N -4.05 3.41 -4.66 0.41 3.02 -1.25 -4.72 115.26 107.42 1s8a n ASN 133 Ca -0.02 -1.96 -0.24 0.00 -0.03 0.00 0.00 54.58 52.33 1s8a n ASN 133 Cb 0.42 -0.32 -0.08 0.00 -0.61 0.00 0.00 39.78 39.19 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 -1.13 4.29 0.06 6.41 1.01 -1.08 -4.69 116.67 121.54 1s8a s ASP 134 Ca 0.37 -0.95 -0.28 0.00 0.71 0.00 0.00 52.55 52.39 1s8a s ASP 134 Cb 0.20 -0.57 -0.05 0.00 1.01 0.00 0.00 42.92 43.51 1s8a s ASP 134 CO 0.27 -0.26 0.90 0.00 0.21 0.00 0.00 175.17 176.29 1s8a s ALA 135 N -2.50 3.26 -0.01 5.23 0.00 -1.26 -4.13 121.76 122.35 1s8a s ALA 135 Ca 0.36 0.47 -0.03 0.00 0.00 0.00 0.00 51.96 52.75 1s8a s ALA 135 Cb -0.00 -3.21 -0.00 0.00 0.00 0.00 0.00 23.12 19.91 1s8a s ALA 135 CO 0.20 -0.06 0.07 0.14 0.00 0.00 0.00 175.76 176.11 1s8a s VAL 136 N 0.29 0.05 0.31 0.00 -7.23 -0.43 -4.93 120.40 108.47 1s8a s VAL 136 Ca 0.46 -0.45 -0.18 0.00 -1.81 0.00 0.00 61.98 60.00 1s8a s VAL 136 Cb -0.22 -0.25 -0.09 0.00 0.56 0.00 0.00 36.38 36.38 1s8a s VAL 136 CO 0.27 -0.25 0.77 -1.81 -0.31 0.00 0.00 175.10 173.78 1s8a s ASP 137 N -0.78 6.92 0.06 4.85 1.11 -1.26 0.95 116.67 128.52 1s8a s ASP 137 Ca -0.09 1.41 0.03 0.00 0.18 0.00 0.00 52.55 54.08 1s8a s ASP 137 Cb -0.05 -2.42 -0.03 0.00 1.07 0.00 0.00 42.92 41.49 1s8a s ASP 137 CO 0.00 -0.15 -0.09 0.27 1.18 0.00 0.00 175.17 176.38 1s8a s ILE 138 N -1.85 0.74 0.05 0.77 -4.36 0.26 -4.91 121.20 111.90 1s8a s ILE 138 Ca 0.52 -1.30 -0.25 0.00 -0.26 0.00 0.00 60.65 59.35 1s8a s ILE 138 Cb -0.12 -0.93 -0.05 0.00 1.25 0.00 0.00 42.46 42.60 1s8a s ILE 138 CO 0.18 -0.42 0.78 -0.76 0.24 0.00 0.00 174.94 174.96 1s8a s LEU 139 N -1.89 4.45 0.10 0.37 1.43 -1.26 -1.68 118.68 120.20 1s8a s LEU 139 Ca -0.04 1.47 0.02 0.00 -1.03 0.00 0.00 54.13 54.56 1s8a s LEU 139 Cb -0.07 -3.26 -0.04 0.00 0.03 0.00 0.00 46.19 42.85 1s8a s LEU 139 CO 0.00 0.01 -0.07 0.27 0.23 0.00 0.00 176.35 176.79 1s8a s ILE 140 N -0.05 0.74 0.49 -0.59 -4.36 -0.26 -4.70 121.20 112.48 1s8a s ILE 140 Ca 0.39 -1.82 -0.22 0.00 -0.26 0.00 0.00 60.65 58.73 1s8a s ILE 140 Cb -0.21 -1.55 -0.06 0.00 1.25 0.00 0.00 42.46 41.89 1s8a s ILE 140 CO 0.23 -0.78 1.25 -2.16 0.24 0.00 0.00 174.94 173.72 1s8a s PRO 141 N -3.47 3.51 -0.77 0.37 0.04 -1.26 -0.14 135.00 133.27 1s8a s PRO 141 Ca 0.09 1.97 -0.22 0.00 0.04 0.00 0.00 61.00 62.88 1s8a s PRO 141 Cb 0.03 -2.35 0.08 0.00 0.04 0.00 0.00 34.50 32.30 1s8a s PRO 141 CO -0.03 -0.81 1.08 0.34 0.04 0.00 0.00 177.00 177.62 1s8a s ASP 142 N -1.19 6.32 0.09 6.66 -1.08 -0.05 -4.53 116.67 122.89 1s8a s ASP 142 Ca 0.67 -1.25 -0.23 0.00 -0.52 0.00 0.00 52.55 51.22 1s8a s ASP 142 Cb -0.33 -2.44 -0.14 0.00 -1.46 0.00 0.00 42.92 38.55 1s8a s ASP 142 CO 0.40 -1.39 1.74 0.22 0.52 0.00 0.00 175.17 176.66 1s8a h TYR 143 N 9.45 -0.01 -0.46 -5.34 3.20 -1.91 -0.67 116.97 121.23 1s8a h TYR 143 Ca -0.13 0.00 0.09 0.00 3.14 0.00 0.00 58.73 61.84 1s8a h TYR 143 Cb 1.05 0.01 -0.09 0.00 1.54 0.00 0.00 36.73 39.24 1s8a h TYR 143 CO 1.06 -0.01 -0.14 1.96 -1.64 0.00 0.00 178.16 179.40 1s8a h GLN 144 N 0.00 -0.03 -0.57 1.82 7.50 -1.99 0.51 115.11 122.36 1s8a h GLN 144 Ca 0.01 0.00 -0.06 0.00 0.50 0.00 0.00 58.65 59.10 1s8a h GLN 144 Cb 0.01 0.01 -0.02 0.00 0.05 0.00 0.00 27.48 27.53 1s8a h GLN 144 CO -0.02 -0.02 0.10 0.07 -1.50 0.00 0.00 178.83 177.46 1s8a h ARG 145 N -0.03 0.90 -0.44 1.46 -0.00 -1.93 0.41 114.38 114.75 1s8a h ARG 145 Ca 0.22 -0.21 -0.02 0.00 -0.00 0.00 0.00 59.98 59.97 1s8a h ARG 145 Cb 0.37 -0.12 -0.02 0.00 -0.00 0.00 0.00 29.97 30.20 1s8a h ARG 145 CO -0.49 0.83 0.18 -0.92 -0.00 0.00 0.00 179.97 179.56 1s8a h TYR 146 N 0.85 0.67 -0.22 4.08 3.20 0.57 -2.54 116.97 123.58 1s8a h TYR 146 Ca 0.18 -0.05 -0.20 0.00 3.14 0.00 0.00 58.73 61.80 1s8a h TYR 146 Cb 0.36 -0.20 0.01 0.00 1.54 0.00 0.00 36.73 38.43 1s8a h TYR 146 CO 0.02 0.57 -0.65 1.25 -1.64 0.00 0.00 178.16 177.72 1s8a h LEU 147 N 0.57 0.95 -0.81 2.82 5.85 0.17 -2.93 115.31 121.92 1s8a h LEU 147 Ca 0.15 -0.58 0.10 0.00 0.84 0.00 0.00 57.88 58.38 1s8a h LEU 147 Cb 0.19 -0.28 -0.07 0.00 0.37 0.00 0.00 40.66 40.87 1s8a h LEU 147 CO -0.01 1.36 0.46 0.00 -0.34 0.00 0.00 178.44 179.91 1s8a h ALA 148 N 0.61 1.15 -0.68 1.25 0.00 -0.81 -0.79 119.26 119.99 1s8a h ALA 148 Ca -0.02 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.86 1s8a h ALA 148 Cb 1.27 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.92 1s8a h ALA 148 CO 0.14 0.07 0.17 -0.44 0.00 0.00 0.00 179.25 179.19 1s8a h ASP 149 N 0.76 1.03 -0.72 0.00 5.19 -1.45 -0.95 116.42 120.28 1s8a h ASP 149 Ca 0.39 -0.23 0.03 0.00 -0.62 0.00 0.00 57.03 56.60 1s8a h ASP 149 Cb 0.37 -0.27 -0.04 0.00 0.18 0.00 0.00 39.33 39.57 1s8a h ASP 149 CO -0.25 0.99 0.47 0.03 -3.12 0.00 0.00 179.24 177.36 1s8a h ARG 150 N 1.01 0.86 -0.48 3.56 2.47 -1.00 -1.46 114.38 119.35 1s8a h ARG 150 Ca 0.21 -0.05 0.00 0.00 -1.26 0.00 0.00 59.98 58.88 1s8a h ARG 150 Cb 0.37 -0.19 0.00 0.00 -1.65 0.00 0.00 29.97 28.49 1s8a h ARG 150 CO 0.00 0.57 0.00 1.28 0.56 0.00 0.00 179.97 182.38 1s8a n LEU 151 N -4.45 3.01 0.00 3.04 4.77 -0.52 -5.11 117.00 117.74 1s8a n LEU 151 Ca 0.09 -1.42 0.10 0.00 -0.03 0.00 0.00 56.01 54.75 1s8a n LEU 151 Cb 0.11 -0.31 0.61 0.00 -2.33 0.00 0.00 43.42 41.50 1s8a n LEU 151 CO 0.35 0.71 0.81 1.17 -1.33 0.00 0.00 177.39 179.10