#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 4.18 -0.06 3.17 1.03 -1.26 -4.94 118.70 120.82 1s8a s GLU 2 Ca 0.00 2.43 0.03 0.00 0.03 0.00 0.00 54.97 57.46 1s8a s GLU 2 Cb 0.00 -3.34 -0.03 0.00 -0.80 0.00 0.00 34.13 29.96 1s8a s GLU 2 CO 0.00 -0.70 -0.13 -0.51 -1.33 0.00 0.00 175.26 172.59 1s8a s LEU 3 N 1.84 2.80 0.00 1.83 1.43 -1.26 -0.38 118.68 124.94 1s8a s LEU 3 Ca 0.74 -0.18 0.00 0.00 -1.03 0.00 0.00 54.13 53.66 1s8a s LEU 3 Cb -0.44 -1.58 -0.00 0.00 0.03 0.00 0.00 46.19 44.20 1s8a s LEU 3 CO 0.32 0.33 0.01 1.07 0.23 0.00 0.00 176.35 178.32 1s8a n THR 4 N 2.39 0.00 -4.41 5.49 5.66 0.20 -4.78 114.28 118.84 1s8a n THR 4 Ca -0.17 -0.66 -0.25 0.00 -3.05 0.00 0.00 64.05 59.91 1s8a n THR 4 Cb 0.52 0.17 -0.10 0.00 -1.55 0.00 0.00 70.33 69.37 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 -1.66 2.65 0.01 1.09 -4.23 -1.26 -0.57 115.64 111.66 1s8a s THR 5 Ca 0.02 -2.11 -0.08 0.00 -1.18 0.00 0.00 61.69 58.34 1s8a s THR 5 Cb 0.00 -2.34 0.00 0.00 1.34 0.00 0.00 72.50 71.50 1s8a s THR 5 CO 0.01 -0.25 0.15 -0.60 -0.54 0.00 0.00 174.62 173.39 1s8a s ARG 6 N -3.13 0.55 -0.22 3.99 3.52 -0.52 -4.88 118.95 118.25 1s8a s ARG 6 Ca 0.26 -0.47 -0.03 0.00 -0.13 0.00 0.00 55.73 55.36 1s8a s ARG 6 Cb -0.07 0.23 -0.00 0.00 -1.56 0.00 0.00 34.95 33.55 1s8a s ARG 6 CO 0.14 -0.14 -0.06 0.99 -0.81 0.00 0.00 175.30 175.42 1s8a s THR 7 N -1.73 3.21 -0.07 4.11 2.01 -1.26 -0.29 115.64 121.62 1s8a s THR 7 Ca -0.12 -0.60 -0.30 0.00 0.31 0.00 0.00 61.69 60.99 1s8a s THR 7 Cb -0.06 -2.48 -0.03 0.00 0.01 0.00 0.00 72.50 69.95 1s8a s THR 7 CO 0.00 0.40 1.16 -0.76 -0.69 0.00 0.00 174.62 174.74 1s8a s LEU 8 N 1.45 4.26 0.74 4.42 1.43 0.12 -4.85 118.68 126.25 1s8a s LEU 8 Ca 0.05 1.75 -0.15 0.00 -1.03 0.00 0.00 54.13 54.75 1s8a s LEU 8 Cb -0.14 -3.56 0.04 0.00 0.03 0.00 0.00 46.19 42.56 1s8a s LEU 8 CO -0.04 -0.57 1.20 -2.16 0.23 0.00 0.00 176.35 175.01 1s8a s PRO 9 N 2.25 2.10 0.32 1.29 0.04 -1.26 -1.09 135.00 138.64 1s8a s PRO 9 Ca 0.54 1.74 0.02 0.00 0.04 0.00 0.00 61.00 63.34 1s8a s PRO 9 Cb -0.23 -1.83 0.58 0.00 0.04 0.00 0.00 34.50 33.06 1s8a s PRO 9 CO 0.21 -1.86 1.93 0.00 0.04 0.00 0.00 177.00 177.31 1s8a h ALA 10 N -0.38 1.56 -2.08 8.56 0.00 -1.84 -3.29 119.26 121.79 1s8a h ALA 10 Ca -0.47 -0.02 -0.71 0.00 0.00 0.00 0.00 54.91 53.70 1s8a h ALA 10 Cb 1.29 -0.25 -0.20 0.00 0.00 0.00 0.00 17.79 18.63 1s8a h ALA 10 CO 0.49 0.32 -0.04 0.50 0.00 0.00 0.00 179.25 180.52 1s8a s ARG 11 N -5.85 3.05 0.40 0.00 3.52 -1.26 -4.05 118.95 114.76 1s8a s ARG 11 Ca -0.11 -1.21 -0.23 0.00 -0.13 0.00 0.00 55.73 54.05 1s8a s ARG 11 Cb 0.20 -4.18 -0.11 0.00 -1.56 0.00 0.00 34.95 29.30 1s8a s ARG 11 CO 0.79 -1.29 0.95 0.15 -0.81 0.00 0.00 175.30 175.09 1s8a s LYS 12 N 2.32 4.33 -0.42 5.12 -0.14 -1.24 -4.84 119.74 124.87 1s8a s LYS 12 Ca 0.10 1.20 -0.16 0.00 -1.36 0.00 0.00 55.97 55.75 1s8a s LYS 12 Cb -0.23 -2.38 0.03 0.00 -1.68 0.00 0.00 37.83 33.57 1s8a s LYS 12 CO 0.08 0.05 0.36 -1.01 -0.76 0.00 0.00 175.35 174.08 1s8a s HIS 13 N -1.99 3.21 -0.13 3.18 3.76 -1.26 -1.39 115.29 120.67 1s8a s HIS 13 Ca 0.58 -0.55 -0.05 0.00 -0.15 0.00 0.00 55.06 54.90 1s8a s HIS 13 Cb -0.12 -2.76 -0.04 0.00 1.11 0.00 0.00 32.58 30.77 1s8a s HIS 13 CO 0.17 -0.66 0.06 0.42 -0.85 0.00 0.00 174.74 173.88 1s8a s ILE 14 N 1.85 4.79 -0.15 0.60 1.01 0.14 -0.64 121.20 128.80 1s8a s ILE 14 Ca 0.08 -0.06 -0.05 0.00 0.00 0.00 0.00 60.65 60.62 1s8a s ILE 14 Cb -0.19 -3.08 -0.04 0.00 0.01 0.00 0.00 42.46 39.16 1s8a s ILE 14 CO 0.11 0.56 0.03 0.00 0.00 0.00 0.00 174.94 175.64 1s8a s ALA 15 N -0.49 3.31 -0.13 9.38 0.00 -0.31 0.29 121.76 133.81 1s8a s ALA 15 Ca 0.10 -0.77 0.02 0.00 0.00 0.00 0.00 51.96 51.31 1s8a s ALA 15 Cb -0.12 -1.72 0.01 0.00 0.00 0.00 0.00 23.12 21.29 1s8a s ALA 15 CO 0.02 0.32 -0.18 -0.51 0.00 0.00 0.00 175.76 175.41 1s8a s LEU 16 N -0.05 1.91 -0.04 0.00 1.43 0.79 -1.23 118.68 121.49 1s8a s LEU 16 Ca 0.05 -0.53 -0.02 0.00 -1.03 0.00 0.00 54.13 52.60 1s8a s LEU 16 Cb -0.12 -1.28 0.02 0.00 0.03 0.00 0.00 46.19 44.84 1s8a s LEU 16 CO 0.02 0.03 0.09 -0.69 0.23 0.00 0.00 176.35 176.03 1s8a s VAL 17 N 1.01 -0.02 -0.06 -1.59 1.01 0.02 -3.41 120.40 117.36 1s8a s VAL 17 Ca -0.04 0.08 -0.12 0.00 0.00 0.00 0.00 61.98 61.90 1s8a s VAL 17 Cb -0.15 -0.15 0.02 0.00 0.00 0.00 0.00 36.38 36.11 1s8a s VAL 17 CO -0.04 0.03 0.28 0.00 0.00 0.00 0.00 175.10 175.37 1s8a s ALA 18 N 0.49 -0.69 0.48 5.51 0.00 -1.26 -0.80 121.76 125.49 1s8a s ALA 18 Ca -0.04 0.48 -0.16 0.00 0.00 0.00 0.00 51.96 52.24 1s8a s ALA 18 Cb -0.05 -0.17 -0.08 0.00 0.00 0.00 0.00 23.12 22.81 1s8a s ALA 18 CO -0.02 -0.20 0.94 -1.01 0.00 0.00 0.00 175.76 175.47 1s8a s HIS 19 N -0.66 3.43 0.22 0.00 3.76 -0.46 -4.77 115.29 116.82 1s8a s HIS 19 Ca -0.08 1.41 -0.17 0.00 -0.15 0.00 0.00 55.06 56.07 1s8a s HIS 19 Cb -0.04 -2.73 0.24 0.00 1.11 0.00 0.00 32.58 31.15 1s8a s HIS 19 CO 0.02 -0.27 1.56 -0.44 -0.85 0.00 0.00 174.74 174.76 1s8a h ASP 20 N 1.16 -1.27 0.00 1.40 3.32 -2.01 0.64 116.42 119.66 1s8a h ASP 20 Ca -0.47 0.28 0.00 0.00 0.02 0.00 0.00 57.03 56.86 1s8a h ASP 20 Cb 1.18 0.68 0.00 0.00 0.22 0.00 0.00 39.33 41.42 1s8a h ASP 20 CO 0.62 -0.29 0.00 1.41 -1.72 0.00 0.00 179.24 179.25 1s8a n HIS 21 N -5.48 0.00 0.08 4.55 8.25 -1.26 -2.41 115.22 118.95 1s8a n HIS 21 Ca 0.09 0.00 0.01 0.00 -0.26 0.00 0.00 57.72 57.56 1s8a n HIS 21 Cb 0.40 0.00 -0.01 0.00 1.12 0.00 0.00 29.99 31.50 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 0.06 1.05 -0.68 0.00 1.57 -0.78 -1.94 116.57 115.84 1s8a h LYS 23 Ca 0.00 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 1s8a h LYS 23 Cb 0.05 -0.24 -0.03 0.00 0.08 0.00 0.00 32.23 32.09 1s8a h LYS 23 CO 0.00 0.69 0.37 1.96 -0.57 0.00 0.00 179.45 181.90 1s8a h GLN 24 N 1.08 0.95 -0.47 3.15 4.20 -1.85 -0.02 115.11 122.14 1s8a h GLN 24 Ca 0.43 -0.11 -0.01 0.00 0.06 0.00 0.00 58.65 59.01 1s8a h GLN 24 Cb 0.25 -0.18 -0.02 0.00 0.30 0.00 0.00 27.48 27.83 1s8a h GLN 24 CO -0.18 0.72 0.24 0.52 -0.67 0.00 0.00 178.83 179.46 1s8a h MET 25 N 0.93 0.67 -0.67 1.46 2.86 -1.70 -1.68 114.93 116.81 1s8a h MET 25 Ca 0.24 -0.09 -0.05 0.00 -2.06 0.00 0.00 59.70 57.73 1s8a h MET 25 Cb 0.05 -0.13 -0.03 0.00 0.06 0.00 0.00 31.60 31.55 1s8a h MET 25 CO -0.04 0.55 0.20 1.25 1.06 0.00 0.00 176.91 179.94 1s8a h LEU 26 N 0.62 0.98 0.36 1.22 5.85 -1.08 -1.52 115.31 121.75 1s8a h LEU 26 Ca 0.17 -0.21 -0.00 0.00 0.84 0.00 0.00 57.88 58.67 1s8a h LEU 26 Cb 0.08 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.84 1s8a h LEU 26 CO -0.02 0.93 -0.32 0.24 -0.34 0.00 0.00 178.44 178.93 1s8a h MET 27 N 0.98 -0.67 -0.54 1.25 2.86 -0.74 0.76 114.93 118.83 1s8a h MET 27 Ca 0.22 0.05 0.05 0.00 -2.06 0.00 0.00 59.70 57.95 1s8a h MET 27 Cb 0.31 0.15 -0.05 0.00 0.06 0.00 0.00 31.60 32.07 1s8a h MET 27 CO -0.01 -0.44 0.27 0.77 1.06 0.00 0.00 176.91 178.56 1s8a h SER 28 N -0.69 0.38 -0.34 1.22 0.02 -1.21 0.06 113.55 112.98 1s8a h SER 28 Ca -0.03 0.03 0.05 0.00 -0.84 0.00 0.00 61.79 61.01 1s8a h SER 28 Cb 0.61 -0.04 -0.05 0.00 0.14 0.00 0.00 62.40 63.07 1s8a h SER 28 CO -0.04 0.26 0.05 -0.25 -1.14 0.00 0.00 176.83 175.72 1s8a h TRP 29 N 0.52 0.09 -0.23 3.45 7.01 -0.98 -0.07 115.95 125.73 1s8a h TRP 29 Ca 0.24 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.26 1s8a h TRP 29 Cb 0.17 0.01 -0.01 0.00 -2.10 0.00 0.00 29.16 27.23 1s8a h TRP 29 CO -0.11 0.00 0.11 0.28 -2.79 0.00 0.00 178.44 175.94 1s8a h VAL 30 N 0.17 1.13 -0.10 2.65 2.07 -0.17 -2.58 116.25 119.43 1s8a h VAL 30 Ca 0.16 -0.38 -0.03 0.00 0.82 0.00 0.00 66.70 67.28 1s8a h VAL 30 Cb 0.19 0.97 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 1s8a h VAL 30 CO -0.23 0.13 -0.06 -0.33 0.02 0.00 0.00 177.57 177.10 1s8a h GLU 31 N 0.24 0.14 0.00 1.57 5.08 -0.66 0.14 114.58 121.09 1s8a h GLU 31 Ca 0.08 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1s8a h GLU 31 Cb 0.11 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.33 1s8a h GLU 31 CO -0.01 0.22 0.00 -0.09 -1.00 0.00 0.00 179.01 178.13 1s8a h ARG 32 N 0.14 0.00 0.00 2.33 2.43 -0.64 -3.25 114.38 115.39 1s8a h ARG 32 Ca 0.03 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1s8a h ARG 32 Cb 0.21 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.76 1s8a h ARG 32 CO 0.01 0.00 -0.15 0.72 -1.51 0.00 0.00 179.97 179.04 1s8a n HIS 33 N -2.55 0.00 -0.17 2.20 8.25 -0.68 -4.89 115.22 117.37 1s8a n HIS 33 Ca 0.04 -0.58 -0.06 0.00 -0.26 0.00 0.00 57.72 56.86 1s8a n HIS 33 Cb 0.38 -0.10 0.00 0.00 1.12 0.00 0.00 29.99 31.39 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 -0.18 -0.92 -0.41 4.15 -1.04 -0.63 115.11 116.09 1s8a h GLN 34 Ca 0.00 0.01 0.21 0.00 0.77 0.00 0.00 58.65 59.64 1s8a h GLN 34 Cb 1.06 0.04 -0.12 0.00 0.21 0.00 0.00 27.48 28.68 1s8a h GLN 34 CO 0.00 -0.12 0.46 -1.35 -1.93 0.00 0.00 178.83 175.89 1s8a h PRO 35 N -0.19 0.50 0.01 -2.39 0.11 -1.88 0.29 132.00 128.45 1s8a h PRO 35 Ca 0.21 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 66.29 1s8a h PRO 35 Cb 0.54 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 31.54 1s8a h PRO 35 CO -0.62 0.33 -0.01 1.25 -0.21 0.00 0.00 178.00 178.74 1s8a h LEU 36 N 0.52 -0.02 -1.41 2.35 6.46 -1.68 -3.27 115.31 118.26 1s8a h LEU 36 Ca 0.56 -0.62 0.06 0.00 -0.12 0.00 0.00 57.88 57.76 1s8a h LEU 36 Cb 0.99 0.00 -0.04 0.00 -0.73 0.00 0.00 40.66 40.88 1s8a h LEU 36 CO -0.47 0.62 0.45 -0.07 -0.62 0.00 0.00 178.44 178.35 1s8a h LEU 37 N -0.66 0.63 -1.82 2.25 3.38 -0.36 -0.79 115.31 117.93 1s8a h LEU 37 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1s8a h LEU 37 Cb 0.63 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.25 1s8a h LEU 37 CO 0.00 0.41 0.02 -0.33 0.09 0.00 0.00 178.44 178.64 1s8a h GLU 38 N 0.72 0.00 -0.00 1.13 5.08 -0.51 0.20 114.58 121.19 1s8a h GLU 38 Ca 0.30 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.66 1s8a h GLU 38 Cb 0.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1s8a h GLU 38 CO -0.09 0.00 -0.16 1.04 -1.00 0.00 0.00 179.01 178.79 1s8a n GLN 39 N -2.47 0.60 -4.70 2.33 1.13 -0.30 -4.91 117.38 109.06 1s8a n GLN 39 Ca -0.02 -0.24 -0.33 0.00 -1.94 0.00 0.00 57.00 54.47 1s8a n GLN 39 Cb 0.06 -1.50 -0.06 0.00 0.11 0.00 0.00 30.24 28.85 1s8a n GLN 39 CO 0.00 0.00 0.00 -1.01 -1.44 0.00 0.00 177.06 174.61 1s8a s HIS 40 N -2.57 1.75 -0.22 1.08 3.76 0.06 -4.84 115.29 114.32 1s8a s HIS 40 Ca 0.25 -0.98 -0.14 0.00 -0.15 0.00 0.00 55.06 54.04 1s8a s HIS 40 Cb 0.20 -1.62 -0.04 0.00 1.11 0.00 0.00 32.58 32.22 1s8a s HIS 40 CO 0.51 0.13 0.30 0.08 -0.85 0.00 0.00 174.74 174.90 1s8a s VAL 41 N -2.89 5.27 -0.13 -0.90 1.01 -0.49 -5.00 120.40 117.27 1s8a s VAL 41 Ca 0.05 0.48 -0.03 0.00 0.00 0.00 0.00 61.98 62.48 1s8a s VAL 41 Cb 0.00 -3.63 -0.03 0.00 0.00 0.00 0.00 36.38 32.72 1s8a s VAL 41 CO 0.03 0.29 -0.02 -0.76 0.00 0.00 0.00 175.10 174.64 1s8a s LEU 42 N 1.19 3.42 0.10 3.92 1.43 -1.26 0.24 118.68 127.72 1s8a s LEU 42 Ca 0.14 -0.01 0.06 0.00 -1.03 0.00 0.00 54.13 53.30 1s8a s LEU 42 Cb -0.14 -1.81 -0.03 0.00 0.03 0.00 0.00 46.19 44.24 1s8a s LEU 42 CO 0.06 0.25 -0.15 -0.31 0.23 0.00 0.00 176.35 176.43 1s8a s TYR 43 N -0.13 1.42 0.22 0.29 1.51 0.15 -1.00 117.35 119.79 1s8a s TYR 43 Ca 0.04 -0.50 -0.23 0.00 -1.01 0.00 0.00 57.07 55.37 1s8a s TYR 43 Cb -0.13 -0.76 0.04 0.00 -0.11 0.00 0.00 41.96 41.00 1s8a s TYR 43 CO 0.02 0.13 0.74 0.00 -1.11 0.00 0.00 175.55 175.34 1s8a s ALA 44 N -1.68 -1.41 0.53 3.71 0.00 -0.99 -0.15 121.76 121.77 1s8a s ALA 44 Ca 0.05 0.02 -0.13 0.00 0.00 0.00 0.00 51.96 51.90 1s8a s ALA 44 Cb -0.07 0.80 -0.06 0.00 0.00 0.00 0.00 23.12 23.78 1s8a s ALA 44 CO 0.03 -0.96 0.96 0.95 0.00 0.00 0.00 175.76 176.74 1s8a s THR 45 N -3.73 4.64 0.00 0.00 -4.23 -1.22 0.27 115.64 111.37 1s8a s THR 45 Ca 0.09 0.98 0.00 0.00 -1.18 0.00 0.00 61.69 61.58 1s8a s THR 45 Cb -0.04 -3.78 0.00 0.00 1.34 0.00 0.00 72.50 70.02 1s8a s THR 45 CO 0.01 -0.82 0.22 0.61 -0.54 0.00 0.00 174.62 174.09 1s8a n GLY 46 N -1.96 -1.32 0.48 3.99 0.00 0.36 0.43 105.19 107.18 1s8a n GLY 46 Ca 0.06 0.28 -0.18 0.00 0.00 0.00 0.00 46.02 46.17 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 0.07 -0.73 2.61 2.02 -1.88 -2.19 112.91 112.81 1s8a h THR 47 Ca 0.00 0.00 0.16 0.00 0.77 0.00 0.00 66.41 67.34 1s8a h THR 47 Cb 0.00 0.07 -0.11 0.00 -1.74 0.00 0.00 68.15 66.36 1s8a h THR 47 CO 0.00 0.00 0.12 0.74 0.37 0.00 0.00 175.52 176.75 1s8a h THR 48 N -0.98 0.46 -0.13 3.16 2.02 -1.82 -1.18 112.91 114.44 1s8a h THR 48 Ca -0.06 -0.07 0.01 0.00 0.77 0.00 0.00 66.41 67.06 1s8a h THR 48 Cb 0.85 0.24 -0.01 0.00 -1.74 0.00 0.00 68.15 67.49 1s8a h THR 48 CO -0.04 0.04 0.06 1.23 0.37 0.00 0.00 175.52 177.18 1s8a h GLY 49 N 0.21 0.17 0.97 2.16 0.00 0.25 -2.56 103.07 104.27 1s8a h GLY 49 Ca 0.41 -0.04 -0.08 0.00 0.00 0.00 0.00 47.33 47.62 1s8a h GLY 49 CO -0.55 0.04 -0.04 3.43 0.00 0.00 0.00 176.54 179.42 1s8a h ASN 50 N 0.14 0.76 -0.28 0.19 2.35 -0.74 -2.27 115.58 115.73 1s8a h ASN 50 Ca 0.05 -0.33 -0.00 0.00 -0.55 0.00 0.00 56.30 55.47 1s8a h ASN 50 Cb 0.01 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.16 1s8a h ASN 50 CO -0.04 0.91 0.17 -0.07 -1.65 0.00 0.00 177.43 176.75 1s8a h LEU 51 N 0.60 0.34 -0.01 1.61 3.38 -1.21 -0.66 115.31 119.35 1s8a h LEU 51 Ca 0.11 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.03 1s8a h LEU 51 Cb 0.54 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.21 1s8a h LEU 51 CO 0.03 0.26 -0.17 0.40 0.09 0.00 0.00 178.44 179.06 1s8a h ILE 52 N 0.39 1.53 -0.42 1.22 2.04 -1.26 -2.64 117.51 118.37 1s8a h ILE 52 Ca 0.10 -1.79 -0.04 0.00 1.00 0.00 0.00 64.86 64.13 1s8a h ILE 52 Cb -0.01 2.65 -0.02 0.00 -0.74 0.00 0.00 36.82 38.70 1s8a h ILE 52 CO -0.02 0.49 0.10 0.77 0.00 0.00 0.00 178.15 179.48 1s8a h SER 53 N -0.51 0.65 -0.36 1.72 4.64 -1.25 0.75 113.55 119.19 1s8a h SER 53 Ca -0.02 -0.24 -0.03 0.00 -0.47 0.00 0.00 61.79 61.03 1s8a h SER 53 Cb 0.88 -0.17 -0.02 0.00 -0.31 0.00 0.00 62.40 62.78 1s8a h SER 53 CO 0.03 0.71 0.12 0.03 -0.87 0.00 0.00 176.83 176.86 1s8a h ARG 54 N 0.55 0.62 0.00 4.77 3.08 -1.23 0.52 114.38 122.69 1s8a h ARG 54 Ca 0.13 -0.10 -0.05 0.00 0.07 0.00 0.00 59.98 60.03 1s8a h ARG 54 Cb 0.32 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.26 1s8a h ARG 54 CO 0.00 0.55 -0.79 0.00 -1.07 0.00 0.00 179.97 178.67 1s8a h ALA 55 N 1.53 0.67 0.00 0.04 0.00 -1.11 -3.39 119.26 117.00 1s8a h ALA 55 Ca 0.14 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.81 1s8a h ALA 55 Cb 0.20 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1s8a h ALA 55 CO -0.01 0.28 0.00 0.25 0.00 0.00 0.00 179.25 179.78 1s8a n THR 56 N -2.90 0.00 -0.93 0.00 -2.24 0.23 -5.00 114.28 103.44 1s8a n THR 56 Ca -0.01 -0.37 0.00 0.00 -2.27 0.00 0.00 64.05 61.40 1s8a n THR 56 Cb 0.63 1.10 0.00 0.00 -2.10 0.00 0.00 70.33 69.96 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 0.45 0.39 3.82 3.38 0.00 0.18 -4.99 105.19 108.42 1s8a n GLY 57 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.68 3.41 -0.39 1.61 -1.94 -1.25 -5.00 119.30 115.06 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 -2.05 0.01 0.00 2.01 0.00 0.00 34.83 34.80 1s8a s MET 58 CO 0.00 -0.73 0.80 1.21 -0.01 0.00 0.00 175.02 176.29 1s8a s ASN 59 N -3.07 6.53 -0.11 3.03 3.04 -1.26 -4.46 114.94 118.65 1s8a s ASN 59 Ca 0.61 0.27 0.02 0.00 0.04 0.00 0.00 52.86 53.81 1s8a s ASN 59 Cb -0.14 -2.40 0.01 0.00 -1.54 0.00 0.00 41.25 37.18 1s8a s ASN 59 CO 0.39 -0.79 -0.16 -0.69 -3.04 0.00 0.00 177.10 172.81 1s8a s VAL 60 N 3.20 1.55 -0.88 -5.21 1.01 -1.26 -4.42 120.40 114.39 1s8a s VAL 60 Ca 0.32 -0.68 -0.25 0.00 0.00 0.00 0.00 61.98 61.37 1s8a s VAL 60 Cb -0.13 -1.40 0.03 0.00 0.00 0.00 0.00 36.38 34.88 1s8a s VAL 60 CO 0.19 0.45 1.46 0.20 0.00 0.00 0.00 175.10 177.40 1s8a s ASN 61 N 0.88 6.17 0.07 3.32 0.01 -0.17 -4.92 114.94 120.29 1s8a s ASN 61 Ca -0.09 -0.90 -0.30 0.00 -0.71 0.00 0.00 52.86 50.87 1s8a s ASN 61 Cb -0.15 -2.56 -0.05 0.00 0.41 0.00 0.00 41.25 38.89 1s8a s ASN 61 CO -0.00 -1.80 1.07 0.00 -1.51 0.00 0.00 177.10 174.85 1s8a s ALA 62 N 6.02 3.28 0.01 0.60 0.00 -1.26 -2.35 121.76 128.06 1s8a s ALA 62 Ca 0.46 0.69 0.00 0.00 0.00 0.00 0.00 51.96 53.11 1s8a s ALA 62 Cb -0.04 -3.37 0.00 0.00 0.00 0.00 0.00 23.12 19.71 1s8a s ALA 62 CO 0.02 -0.26 0.02 -1.33 0.00 0.00 0.00 175.76 174.21 1s8a n MET 63 N 3.47 1.00 -1.21 0.00 0.00 0.14 -4.86 117.12 115.66 1s8a n MET 63 Ca 0.06 -0.07 -0.31 0.00 0.00 0.00 0.00 57.70 57.38 1s8a n MET 63 Cb 0.48 -0.00 0.11 0.00 0.00 0.00 0.00 33.22 33.81 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 2.83 0.65 4.03 1.43 -1.26 -0.48 118.68 125.88 1s8a s LEU 64 Ca 0.01 1.77 -0.17 0.00 -1.03 0.00 0.00 54.13 54.71 1s8a s LEU 64 Cb -0.00 -4.38 -0.01 0.00 0.03 0.00 0.00 46.19 41.83 1s8a s LEU 64 CO 0.01 -2.25 1.23 -0.55 0.23 0.00 0.00 176.35 175.02 1s8a s SER 65 N -3.35 4.74 0.14 2.29 0.15 -1.26 -1.75 113.70 114.66 1s8a s SER 65 Ca 0.62 2.45 -0.23 0.00 0.70 0.00 0.00 55.95 59.48 1s8a s SER 65 Cb -0.18 -2.60 0.01 0.00 -1.71 0.00 0.00 66.02 61.54 1s8a s SER 65 CO 0.56 -1.90 1.63 1.23 1.20 0.00 0.00 173.24 175.96 1s8a h GLY 66 N 0.44 -0.23 2.00 9.45 0.00 -1.92 0.26 103.07 113.06 1s8a h GLY 66 Ca -0.50 0.31 -0.00 0.00 0.00 0.00 0.00 47.33 47.14 1s8a h GLY 66 CO 0.53 -0.20 -0.00 -2.55 0.00 0.00 0.00 176.54 174.32 1s8a h PRO 67 N -0.29 0.00 -0.64 4.80 0.11 -1.97 -1.93 132.00 132.08 1s8a h PRO 67 Ca 0.12 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.23 1s8a h PRO 67 Cb 0.47 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.58 1s8a h PRO 67 CO -0.35 0.00 0.00 -1.33 -0.21 0.00 0.00 178.00 176.11 1s8a n MET 68 N -3.12 2.60 0.00 1.05 2.81 -0.60 -4.91 117.12 114.95 1s8a n MET 68 Ca -0.02 -2.47 0.00 0.00 -1.81 0.00 0.00 57.70 53.40 1s8a n MET 68 Cb 0.12 -1.54 0.00 0.00 -0.71 0.00 0.00 33.22 31.09 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 1.60 1.17 0.28 3.03 0.00 -0.73 -4.83 105.19 105.71 1s8a n GLY 69 Ca 0.23 0.00 0.02 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 1.15 0.95 -0.02 0.00 -0.50 -1.31 103.07 103.34 1s8a h GLY 70 Ca 0.00 -0.26 0.02 0.00 0.00 0.00 0.00 47.33 47.09 1s8a h GLY 70 CO 0.00 0.09 0.54 -0.55 0.00 0.00 0.00 176.54 176.61 1s8a h ASP 71 N 0.68 0.91 0.42 0.19 3.45 -1.79 -1.13 116.42 119.15 1s8a h ASP 71 Ca 0.37 -0.02 -0.14 0.00 0.43 0.00 0.00 57.03 57.68 1s8a h ASP 71 Cb 0.37 -0.22 -0.01 0.00 -0.56 0.00 0.00 39.33 38.91 1s8a h ASP 71 CO -0.26 0.65 -0.59 1.56 -1.57 0.00 0.00 179.24 179.03 1s8a h GLN 72 N 1.07 0.17 -0.60 3.56 4.20 -1.73 0.75 115.11 122.53 1s8a h GLN 72 Ca 0.31 -0.11 -0.07 0.00 0.06 0.00 0.00 58.65 58.83 1s8a h GLN 72 Cb -0.07 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 27.70 1s8a h GLN 72 CO -0.08 0.71 0.09 1.96 -0.67 0.00 0.00 178.83 180.83 1s8a h GLN 73 N 0.13 1.00 -0.46 1.46 4.20 -0.70 0.75 115.11 121.49 1s8a h GLN 73 Ca -0.00 -0.27 -0.10 0.00 0.06 0.00 0.00 58.65 58.33 1s8a h GLN 73 Cb 1.07 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 28.72 1s8a h GLN 73 CO 0.09 0.94 -0.11 0.28 -0.67 0.00 0.00 178.83 179.36 1s8a h VAL 74 N 0.90 1.27 -0.77 -0.54 2.07 -0.94 -1.63 116.25 116.61 1s8a h VAL 74 Ca 0.18 -1.24 0.02 0.00 0.82 0.00 0.00 66.70 66.48 1s8a h VAL 74 Cb 0.44 1.12 -0.04 0.00 -1.52 0.00 0.00 31.29 31.29 1s8a h VAL 74 CO 0.01 0.42 0.50 1.23 0.02 0.00 0.00 177.57 179.76 1s8a h GLY 75 N 0.73 1.10 0.94 2.17 0.00 -0.46 -1.73 103.07 105.82 1s8a h GLY 75 Ca 0.12 -0.39 -0.02 0.00 0.00 0.00 0.00 47.33 47.04 1s8a h GLY 75 CO 0.05 0.37 0.17 0.00 0.00 0.00 0.00 176.54 177.12 1s8a h ALA 76 N 1.30 0.48 -0.29 3.60 0.00 -0.66 -2.04 119.26 121.65 1s8a h ALA 76 Ca 0.29 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 55.10 1s8a h ALA 76 Cb -0.07 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 1s8a h ALA 76 CO -0.08 0.05 0.19 -0.07 0.00 0.00 0.00 179.25 179.35 1s8a h LEU 77 N 0.45 0.29 -0.34 0.00 3.38 -0.72 -0.99 115.31 117.38 1s8a h LEU 77 Ca 0.13 -0.01 -0.18 0.00 0.09 0.00 0.00 57.88 57.91 1s8a h LEU 77 Cb 0.14 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 1s8a h LEU 77 CO -0.01 0.21 -0.49 0.40 0.09 0.00 0.00 178.44 178.64 1s8a h ILE 78 N 0.35 1.27 -0.21 1.22 2.04 -0.94 0.22 117.51 121.46 1s8a h ILE 78 Ca 0.11 -1.67 -0.09 0.00 1.00 0.00 0.00 64.86 64.22 1s8a h ILE 78 Cb 0.03 1.54 -0.01 0.00 -0.74 0.00 0.00 36.82 37.64 1s8a h ILE 78 CO -0.02 0.55 -0.24 0.77 0.00 0.00 0.00 178.15 179.20 1s8a h SER 79 N 0.70 0.38 0.08 1.72 4.64 -0.64 -1.78 113.55 118.65 1s8a h SER 79 Ca 0.03 -0.12 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 1s8a h SER 79 Cb 1.09 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 63.08 1s8a h SER 79 CO 0.11 0.63 -0.00 -0.62 -0.87 0.00 0.00 176.83 176.08 1s8a n GLU 80 N -4.14 0.95 -1.34 4.77 1.02 -0.45 -4.89 120.64 116.56 1s8a n GLU 80 Ca -0.01 -0.03 -0.06 0.00 -0.02 0.00 0.00 57.16 57.04 1s8a n GLU 80 Cb 0.38 -1.50 -0.02 0.00 -0.02 0.00 0.00 31.44 30.28 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 0.70 0.10 0.62 0.00 -0.67 -4.92 105.19 102.07 1s8a n GLY 81 Ca 0.22 -0.77 0.11 0.00 0.00 0.00 0.00 46.02 45.58 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 -2.60 0.26 -5.02 1.61 5.02 0.75 -4.85 118.16 113.33 1s8a n LYS 82 Ca -0.06 -0.20 -0.32 0.00 -2.02 0.00 0.00 58.31 55.71 1s8a n LYS 82 Cb 0.26 -1.50 -0.17 0.00 -0.02 0.00 0.00 35.03 33.60 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 -2.88 2.00 -0.07 -0.18 -1.09 -1.16 -4.76 121.20 113.06 1s8a s ILE 83 Ca 0.12 -0.97 0.18 0.00 -2.23 0.00 0.00 60.65 57.75 1s8a s ILE 83 Cb 0.17 -1.74 -0.28 0.00 -1.58 0.00 0.00 42.46 39.03 1s8a s ILE 83 CO 0.76 0.54 0.31 0.47 -1.23 0.00 0.00 174.94 175.79 1s8a n ASP 84 N 3.70 0.59 -3.83 3.58 8.00 0.19 -4.76 116.55 124.02 1s8a n ASP 84 Ca -0.19 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.18 1s8a n ASP 84 Cb 0.52 1.60 -0.14 0.00 -0.02 0.00 0.00 41.12 43.08 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 -3.07 -0.01 -0.19 2.53 1.01 -1.06 -3.85 120.40 115.77 1s8a s VAL 85 Ca -0.08 0.04 0.01 0.00 0.00 0.00 0.00 61.98 61.95 1s8a s VAL 85 Cb 0.10 -0.10 0.03 0.00 0.00 0.00 0.00 36.38 36.42 1s8a s VAL 85 CO 0.78 0.01 -0.14 -0.22 0.00 0.00 0.00 175.10 175.54 1s8a s LEU 86 N 0.23 2.19 -0.43 3.92 2.96 -0.44 -1.17 118.68 125.94 1s8a s LEU 86 Ca -0.02 -0.77 -0.08 0.00 -0.22 0.00 0.00 54.13 53.05 1s8a s LEU 86 Cb -0.03 -1.30 0.10 0.00 0.50 0.00 0.00 46.19 45.46 1s8a s LEU 86 CO -0.01 -0.09 0.27 -0.63 -1.32 0.00 0.00 176.35 174.57 1s8a s ILE 87 N 1.37 3.99 -0.32 6.68 -1.09 -0.37 -0.80 121.20 130.67 1s8a s ILE 87 Ca 0.01 -1.66 0.02 0.00 -2.23 0.00 0.00 60.65 56.79 1s8a s ILE 87 Cb -0.15 -3.56 0.09 0.00 -1.58 0.00 0.00 42.46 37.27 1s8a s ILE 87 CO -0.10 -0.62 0.04 0.12 -1.23 0.00 0.00 174.94 173.15 1s8a s PHE 88 N 1.34 3.01 -0.76 3.97 5.99 0.52 -0.80 117.98 131.24 1s8a s PHE 88 Ca 0.05 -2.48 -0.19 0.00 0.00 0.00 0.00 56.93 54.31 1s8a s PHE 88 Cb -0.24 -2.39 0.12 0.00 0.00 0.00 0.00 43.02 40.51 1s8a s PHE 88 CO -0.00 -0.91 0.94 -0.06 -0.00 0.00 0.00 175.22 175.19 1s8a s PHE 89 N 1.17 3.04 0.28 10.12 2.99 0.02 -4.01 117.98 131.58 1s8a s PHE 89 Ca 0.08 -1.13 0.01 0.00 0.00 0.00 0.00 56.93 55.89 1s8a s PHE 89 Cb -0.19 -4.17 -0.04 0.00 0.00 0.00 0.00 43.02 38.63 1s8a s PHE 89 CO -0.12 -1.43 0.46 1.67 -0.00 0.00 0.00 175.22 175.79 1s8a s TRP 90 N 2.79 3.48 -0.50 0.36 1.48 -1.26 -1.36 118.94 123.94 1s8a s TRP 90 Ca 0.23 0.29 -0.24 0.00 -1.06 0.00 0.00 56.10 55.32 1s8a s TRP 90 Cb -0.13 -1.83 0.03 0.00 -1.16 0.00 0.00 33.47 30.39 1s8a s TRP 90 CO -0.00 0.27 0.90 0.34 -4.06 0.00 0.00 176.95 174.39 1s8a s ASP 91 N -3.70 6.40 0.00 -2.66 -1.08 -1.26 -4.90 116.67 109.47 1s8a s ASP 91 Ca 0.38 -0.17 0.10 0.00 -0.52 0.00 0.00 52.55 52.35 1s8a s ASP 91 Cb -0.10 -2.43 0.43 0.00 -1.46 0.00 0.00 42.92 39.37 1s8a s ASP 91 CO 0.32 -1.10 1.30 -0.81 0.52 0.00 0.00 175.17 175.40 1s8a n PRO 92 N 7.19 1.34 -0.05 4.34 -0.04 -1.26 -3.59 135.00 142.93 1s8a n PRO 92 Ca 0.03 -0.52 0.01 0.00 -0.04 0.00 0.00 63.50 62.98 1s8a n PRO 92 Cb 0.48 -1.20 0.02 0.00 -0.04 0.00 0.00 33.50 32.76 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 -0.15 1.26 -3.74 1.53 4.77 -1.26 -5.03 117.00 114.38 1s8a n LEU 93 Ca 0.09 -1.43 -0.13 0.00 -0.03 0.00 0.00 56.01 54.51 1s8a n LEU 93 Cb 0.15 -0.05 -0.14 0.00 -2.33 0.00 0.00 43.42 41.05 1s8a n LEU 93 CO 0.06 0.35 -0.17 0.20 -1.33 0.00 0.00 177.39 176.50 1s8a s ASN 94 N -0.92 -0.19 0.15 -1.43 -0.87 -1.24 -5.13 114.94 105.31 1s8a s ASN 94 Ca 0.04 0.42 -0.31 0.00 -1.57 0.00 0.00 52.86 51.44 1s8a s ASN 94 Cb 0.03 0.31 -0.10 0.00 -0.02 0.00 0.00 41.25 41.47 1s8a s ASN 94 CO 0.00 -0.16 1.61 0.00 -2.57 0.00 0.00 177.10 175.99 1s8a s ALA 95 N 1.20 3.78 -0.11 0.60 0.00 -1.26 -4.86 121.76 121.10 1s8a s ALA 95 Ca -0.09 1.37 0.00 0.00 0.00 0.00 0.00 51.96 53.24 1s8a s ALA 95 Cb -0.11 -3.65 -0.02 0.00 0.00 0.00 0.00 23.12 19.34 1s8a s ALA 95 CO -0.07 -0.88 -0.13 0.54 0.00 0.00 0.00 175.76 175.22 1s8a s VAL 96 N 1.51 3.11 0.24 0.00 0.11 -1.26 -5.03 120.40 119.08 1s8a s VAL 96 Ca 0.72 -0.65 -0.06 0.00 -2.93 0.00 0.00 61.98 59.05 1s8a s VAL 96 Cb -0.44 -2.29 0.20 0.00 -1.53 0.00 0.00 36.38 32.32 1s8a s VAL 96 CO 0.32 0.54 1.85 1.55 -3.33 0.00 0.00 175.10 176.02 1s8a h PRO 97 N 6.42 1.19 -1.40 1.54 0.13 -2.04 -2.43 132.00 135.40 1s8a h PRO 97 Ca -0.30 -0.16 -0.28 0.00 -0.87 0.00 0.00 66.00 64.39 1s8a h PRO 97 Cb 1.20 -0.22 -0.13 0.00 0.13 0.00 0.00 31.00 31.98 1s8a h PRO 97 CO 0.55 0.90 0.36 0.00 -0.23 0.00 0.00 178.00 179.57 1s8a n GLN 98 N -4.32 1.69 -0.08 0.86 0.00 -1.26 -4.52 117.38 109.74 1s8a n GLN 98 Ca 0.08 -1.41 0.07 0.00 0.00 0.00 0.00 57.00 55.75 1s8a n GLN 98 Cb 0.12 -1.55 0.42 0.00 0.00 0.00 0.00 30.24 29.24 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 1.15 0.50 -0.10 2.61 1.82 -1.87 -1.48 116.42 119.06 1s8a h ASP 99 Ca 0.27 -0.00 -0.11 0.00 -0.39 0.00 0.00 57.03 56.80 1s8a h ASP 99 Cb 1.18 -0.11 -0.01 0.00 0.68 0.00 0.00 39.33 41.06 1s8a h ASP 99 CO 0.64 0.34 -0.28 1.55 -1.61 0.00 0.00 179.24 179.87 1s8a h PRO 100 N 0.58 0.56 -0.58 0.28 0.13 -1.87 -1.78 132.00 129.31 1s8a h PRO 100 Ca 0.24 -0.23 -0.05 0.00 -0.87 0.00 0.00 66.00 65.08 1s8a h PRO 100 Cb 0.21 -0.02 -0.03 0.00 0.13 0.00 0.00 31.00 31.29 1s8a h PRO 100 CO -0.07 0.79 0.14 -0.44 -0.23 0.00 0.00 178.00 178.19 1s8a h ASP 101 N 0.49 0.84 -0.20 1.44 5.19 -1.66 0.16 116.42 122.67 1s8a h ASP 101 Ca 0.06 -0.16 -0.02 0.00 -0.62 0.00 0.00 57.03 56.30 1s8a h ASP 101 Cb 0.74 -0.22 -0.01 0.00 0.18 0.00 0.00 39.33 40.02 1s8a h ASP 101 CO 0.06 0.82 0.06 0.58 -3.12 0.00 0.00 179.24 177.64 1s8a h VAL 102 N 0.86 1.19 -0.33 -1.35 2.07 -1.02 -0.85 116.25 116.83 1s8a h VAL 102 Ca 0.19 -0.60 -0.12 0.00 0.82 0.00 0.00 66.70 66.98 1s8a h VAL 102 Cb 0.31 1.22 -0.01 0.00 -1.52 0.00 0.00 31.29 31.29 1s8a h VAL 102 CO -0.00 0.19 -0.30 0.11 0.02 0.00 0.00 177.57 177.58 1s8a h LYS 103 N 0.15 0.69 -0.66 1.57 6.56 -1.10 -2.31 116.57 121.46 1s8a h LYS 103 Ca 0.06 -0.31 -0.07 0.00 -1.06 0.00 0.00 60.65 59.28 1s8a h LYS 103 Cb 0.24 -0.02 -0.03 0.00 -0.57 0.00 0.00 32.23 31.85 1s8a h LYS 103 CO -0.00 0.91 0.16 0.00 -2.06 0.00 0.00 179.45 178.46 1s8a h ALA 104 N 1.07 0.88 -0.19 3.86 0.00 -0.54 0.35 119.26 124.68 1s8a h ALA 104 Ca 0.07 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 1s8a h ALA 104 Cb 0.81 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1s8a h ALA 104 CO 0.07 0.60 0.04 1.25 0.00 0.00 0.00 179.25 181.20 1s8a h LEU 105 N 0.99 0.30 -0.91 0.00 5.85 -0.99 -1.91 115.31 118.65 1s8a h LEU 105 Ca 0.21 -0.25 -0.07 0.00 0.84 0.00 0.00 57.88 58.61 1s8a h LEU 105 Cb 0.37 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.30 1s8a h LEU 105 CO 0.00 0.47 0.03 -0.07 -0.34 0.00 0.00 178.44 178.54 1s8a h LEU 106 N 0.12 0.79 -0.50 2.25 3.38 -1.33 -1.77 115.31 118.25 1s8a h LEU 106 Ca 0.06 -0.18 0.02 0.00 0.09 0.00 0.00 57.88 57.87 1s8a h LEU 106 Cb 0.30 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 1s8a h LEU 106 CO 0.00 0.84 0.30 -0.09 0.09 0.00 0.00 178.44 179.59 1s8a h ARG 107 N 0.78 0.59 -0.29 1.13 2.43 -0.68 -1.69 114.38 116.65 1s8a h ARG 107 Ca 0.16 -0.04 -0.11 0.00 -0.81 0.00 0.00 59.98 59.18 1s8a h ARG 107 Cb 0.43 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 29.83 1s8a h ARG 107 CO 0.02 0.39 -0.30 -0.07 -1.51 0.00 0.00 179.97 178.50 1s8a h LEU 108 N 0.61 0.60 -1.30 3.80 3.38 -1.00 -1.42 115.31 119.98 1s8a h LEU 108 Ca 0.20 -0.23 -0.06 0.00 0.09 0.00 0.00 57.88 57.88 1s8a h LEU 108 Cb 0.00 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 1s8a h LEU 108 CO -0.08 0.87 -0.17 0.00 0.09 0.00 0.00 178.44 179.15 1s8a h ALA 109 N 1.17 1.42 -0.04 1.53 0.00 -1.05 -1.19 119.26 121.10 1s8a h ALA 109 Ca 0.06 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.67 1s8a h ALA 109 Cb 0.77 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1s8a h ALA 109 CO 0.06 0.40 -0.19 1.15 0.00 0.00 0.00 179.25 180.67 1s8a h THR 110 N 0.24 1.47 -0.30 0.00 2.02 -0.87 -2.91 112.91 112.56 1s8a h THR 110 Ca 0.05 -1.66 -0.10 0.00 0.77 0.00 0.00 66.41 65.47 1s8a h THR 110 Cb 0.45 2.43 -0.01 0.00 -1.74 0.00 0.00 68.15 69.28 1s8a h THR 110 CO 0.03 0.46 -0.23 1.62 0.37 0.00 0.00 175.52 177.77 1s8a h VAL 111 N -0.35 1.27 -0.20 3.16 3.04 -1.12 -2.47 116.25 119.57 1s8a h VAL 111 Ca -0.01 -1.27 0.00 0.00 -1.01 0.00 0.00 66.70 64.41 1s8a h VAL 111 Cb 0.85 1.29 0.00 0.00 -2.01 0.00 0.00 31.29 31.42 1s8a h VAL 111 CO 0.04 0.41 0.00 0.79 -1.01 0.00 0.00 177.57 177.80 1s8a n TRP 112 N -4.12 0.26 -3.94 3.17 7.02 -0.46 -4.57 117.44 114.80 1s8a n TRP 112 Ca -0.00 -0.13 -0.34 0.00 -1.02 0.00 0.00 57.50 56.01 1s8a n TRP 112 Cb 0.41 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.30 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 0.10 -2.86 -4.64 -0.99 5.15 -0.93 -4.87 115.26 106.23 1s8a n ASN 113 Ca 0.09 -1.13 -0.26 0.00 -0.60 0.00 0.00 54.58 52.69 1s8a n ASN 113 Cb 0.20 -2.60 -0.08 0.00 -0.53 0.00 0.00 39.78 36.77 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 -3.73 3.52 0.14 -1.44 -4.36 -1.11 -4.86 121.20 109.35 1s8a s ILE 114 Ca 0.29 -1.61 -0.31 0.00 -0.26 0.00 0.00 60.65 58.77 1s8a s ILE 114 Cb -0.13 -2.79 -0.10 0.00 1.25 0.00 0.00 42.46 40.68 1s8a s ILE 114 CO 0.92 -0.18 1.76 -2.84 0.24 0.00 0.00 174.94 174.84 1s8a s PRO 115 N -3.10 4.15 -0.02 0.37 0.02 -1.25 -4.84 135.00 130.33 1s8a s PRO 115 Ca 0.28 2.54 0.03 0.00 0.02 0.00 0.00 61.00 63.88 1s8a s PRO 115 Cb -0.08 -3.46 -0.00 0.00 0.02 0.00 0.00 34.50 30.97 1s8a s PRO 115 CO 0.18 -0.79 -0.12 0.08 -0.33 0.00 0.00 177.00 176.02 1s8a s VAL 116 N 2.30 1.01 -0.07 3.83 1.01 -1.26 -1.33 120.40 125.89 1s8a s VAL 116 Ca 0.78 -0.51 0.02 0.00 0.00 0.00 0.00 61.98 62.27 1s8a s VAL 116 Cb -0.46 -0.86 0.02 0.00 0.00 0.00 0.00 36.38 35.08 1s8a s VAL 116 CO 0.35 0.29 -0.11 0.00 0.00 0.00 0.00 175.10 175.63 1s8a s ALA 117 N -0.07 1.22 -1.22 5.51 0.00 0.02 -4.96 121.76 122.28 1s8a s ALA 117 Ca 0.01 -0.40 0.10 0.00 0.00 0.00 0.00 51.96 51.66 1s8a s ALA 117 Cb -0.07 -0.60 0.09 0.00 0.00 0.00 0.00 23.12 22.54 1s8a s ALA 117 CO 0.00 0.04 0.83 0.25 0.00 0.00 0.00 175.76 176.88 1s8a n THR 118 N 3.96 0.04 -3.94 0.00 -2.24 -1.26 -0.36 114.28 110.49 1s8a n THR 118 Ca -0.22 -0.52 -0.09 0.00 -2.27 0.00 0.00 64.05 60.95 1s8a n THR 118 Cb 0.51 1.18 -0.06 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 -0.83 -0.08 0.12 3.42 2.20 -1.26 -4.34 114.94 114.17 1s8a s ASN 119 Ca 0.12 -0.83 -0.18 0.00 -0.94 0.00 0.00 52.86 51.02 1s8a s ASN 119 Cb 0.08 0.53 -0.04 0.00 -2.00 0.00 0.00 41.25 39.82 1s8a s ASN 119 CO 0.12 -1.03 1.73 0.58 -2.94 0.00 0.00 177.10 175.56 1s8a h VAL 120 N 2.35 1.12 -0.63 3.54 2.07 -1.97 -1.59 116.25 121.13 1s8a h VAL 120 Ca -0.29 -0.31 0.11 0.00 0.82 0.00 0.00 66.70 67.03 1s8a h VAL 120 Cb 1.25 0.80 -0.08 0.00 -1.52 0.00 0.00 31.29 31.73 1s8a h VAL 120 CO 0.40 0.12 0.21 0.00 0.02 0.00 0.00 177.57 178.32 1s8a h ALA 121 N 1.04 0.81 -0.27 1.67 0.00 -1.99 0.22 119.26 120.74 1s8a h ALA 121 Ca 0.10 0.10 -0.15 0.00 0.00 0.00 0.00 54.91 54.97 1s8a h ALA 121 Cb 0.05 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1s8a h ALA 121 CO -0.02 -0.23 -0.44 1.15 0.00 0.00 0.00 179.25 179.71 1s8a h THR 122 N 0.37 1.29 -0.67 0.00 2.02 -1.95 -2.42 112.91 111.56 1s8a h THR 122 Ca 0.33 -1.63 -0.07 0.00 0.77 0.00 0.00 66.41 65.81 1s8a h THR 122 Cb 0.45 1.56 -0.03 0.00 -1.74 0.00 0.00 68.15 68.40 1s8a h THR 122 CO -0.36 0.52 0.15 0.00 0.37 0.00 0.00 175.52 176.21 1s8a h ALA 123 N 0.95 1.00 -0.13 6.16 0.00 -0.16 -1.76 119.26 125.32 1s8a h ALA 123 Ca 0.04 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.68 1s8a h ALA 123 Cb 0.99 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 1s8a h ALA 123 CO 0.09 0.65 -0.01 -0.44 0.00 0.00 0.00 179.25 179.54 1s8a h ASP 124 N 1.02 0.23 -0.67 0.00 3.32 -0.53 -1.77 116.42 118.03 1s8a h ASP 124 Ca 0.21 -0.33 0.04 0.00 0.02 0.00 0.00 57.03 56.97 1s8a h ASP 124 Cb 0.38 -0.06 -0.04 0.00 0.22 0.00 0.00 39.33 39.82 1s8a h ASP 124 CO 0.00 0.51 0.44 -0.26 -1.72 0.00 0.00 179.24 178.21 1s8a h PHE 125 N -0.05 0.74 0.25 4.55 -1.00 -1.31 -1.36 116.94 118.77 1s8a h PHE 125 Ca 0.04 0.02 -0.01 0.00 2.81 0.00 0.00 57.97 60.82 1s8a h PHE 125 Cb 0.39 -0.25 0.00 0.00 3.61 0.00 0.00 35.95 39.71 1s8a h PHE 125 CO 0.04 0.42 -0.12 0.82 -1.61 0.00 0.00 178.31 177.86 1s8a h ILE 126 N 0.76 0.74 0.00 -0.55 2.04 -1.14 -2.95 117.51 116.41 1s8a h ILE 126 Ca 0.27 -0.81 -0.02 0.00 1.00 0.00 0.00 64.86 65.30 1s8a h ILE 126 Cb 0.13 1.14 -0.00 0.00 -0.74 0.00 0.00 36.82 37.35 1s8a h ILE 126 CO -0.08 0.15 -0.11 -0.29 0.00 0.00 0.00 178.15 177.82 1s8a h ILE 127 N -0.81 0.32 -0.08 -0.67 2.10 -1.22 -2.10 117.51 115.07 1s8a h ILE 127 Ca -0.03 -0.71 0.00 0.00 1.08 0.00 0.00 64.86 65.19 1s8a h ILE 127 Cb 0.51 1.54 0.00 0.00 -1.09 0.00 0.00 36.82 37.78 1s8a h ILE 127 CO 0.06 0.11 0.00 0.00 -1.08 0.00 0.00 178.15 177.23 1s8a n GLN 128 N -3.31 1.65 -2.37 2.19 6.02 -0.52 -4.84 117.38 116.20 1s8a n GLN 128 Ca -0.00 -0.97 -0.38 0.00 -0.01 0.00 0.00 57.00 55.64 1s8a n GLN 128 Cb 0.32 -1.44 -0.03 0.00 1.02 0.00 0.00 30.24 30.12 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 -1.81 6.61 0.52 1.08 0.15 -0.79 -4.93 113.70 114.53 1s8a s SER 129 Ca 0.36 2.26 0.19 0.00 0.70 0.00 0.00 55.95 59.46 1s8a s SER 129 Cb 0.19 -2.61 1.33 0.00 -1.71 0.00 0.00 66.02 63.22 1s8a s SER 129 CO 0.30 -0.61 2.13 1.55 1.20 0.00 0.00 173.24 177.81 1s8a h PRO 130 N 2.65 0.00 -0.69 5.44 0.13 -1.90 -2.67 132.00 134.96 1s8a h PRO 130 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1s8a h PRO 130 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 1s8a h PRO 130 CO 0.63 0.06 0.00 0.72 -0.23 0.00 0.00 178.00 179.17 1s8a n HIS 131 N -4.27 1.13 -0.05 1.56 8.25 -1.26 -4.35 115.22 116.22 1s8a n HIS 131 Ca -0.03 -0.51 0.13 0.00 -0.26 0.00 0.00 57.72 57.05 1s8a n HIS 131 Cb 0.14 -0.09 0.53 0.00 1.12 0.00 0.00 29.99 31.69 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 4.04 0.36 -0.50 4.41 3.57 -1.75 -0.63 116.94 126.44 1s8a h PHE 132 Ca 0.00 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.51 1s8a h PHE 132 Cb 1.12 -0.12 0.00 0.00 2.79 0.00 0.00 35.95 39.74 1s8a h PHE 132 CO 0.57 0.17 0.00 0.09 -2.23 0.00 0.00 178.31 176.91 1s8a n ASN 133 N -4.46 5.15 -4.58 0.41 4.13 -1.26 -4.78 115.26 109.87 1s8a n ASN 133 Ca 0.09 -2.90 -0.27 0.00 1.68 0.00 0.00 54.58 53.18 1s8a n ASN 133 Cb 0.39 -0.63 -0.11 0.00 -1.54 0.00 0.00 39.78 37.89 1s8a n ASN 133 CO 0.00 0.00 0.00 -1.81 0.28 0.00 0.00 177.26 175.73 1s8a s ASP 134 N -1.10 3.83 0.19 6.41 1.01 -0.25 -4.68 116.67 122.09 1s8a s ASP 134 Ca 0.51 -1.25 -0.30 0.00 0.71 0.00 0.00 52.55 52.22 1s8a s ASP 134 Cb 0.39 -0.38 -0.08 0.00 1.01 0.00 0.00 42.92 43.86 1s8a s ASP 134 CO 0.15 -0.31 1.10 0.00 0.21 0.00 0.00 175.17 176.32 1s8a s ALA 135 N -2.64 3.37 -0.05 5.23 0.00 -1.26 -3.96 121.76 122.45 1s8a s ALA 135 Ca 0.34 0.82 0.00 0.00 0.00 0.00 0.00 51.96 53.12 1s8a s ALA 135 Cb 0.05 -3.35 0.02 0.00 0.00 0.00 0.00 23.12 19.85 1s8a s ALA 135 CO 0.17 -0.20 -0.03 0.08 0.00 0.00 0.00 175.76 175.79 1s8a s VAL 136 N -0.34 0.45 0.01 0.00 1.01 -0.25 -4.93 120.40 116.35 1s8a s VAL 136 Ca 0.49 -0.04 -0.28 0.00 0.00 0.00 0.00 61.98 62.15 1s8a s VAL 136 Cb -0.30 -0.51 -0.04 0.00 0.00 0.00 0.00 36.38 35.53 1s8a s VAL 136 CO 0.35 0.22 0.89 -1.81 0.00 0.00 0.00 175.10 174.75 1s8a s ASP 137 N 1.13 7.30 0.15 3.32 1.01 -1.26 0.15 116.67 128.46 1s8a s ASP 137 Ca -0.08 1.56 0.06 0.00 0.71 0.00 0.00 52.55 54.80 1s8a s ASP 137 Cb -0.14 -2.53 -0.04 0.00 1.01 0.00 0.00 42.92 41.22 1s8a s ASP 137 CO -0.01 -0.15 -0.14 0.27 0.21 0.00 0.00 175.17 175.34 1s8a s ILE 138 N 0.62 1.43 -0.14 0.77 -4.36 0.61 -4.97 121.20 115.17 1s8a s ILE 138 Ca 0.46 -1.89 -0.18 0.00 -0.26 0.00 0.00 60.65 58.78 1s8a s ILE 138 Cb -0.21 -1.71 -0.04 0.00 1.25 0.00 0.00 42.46 41.75 1s8a s ILE 138 CO 0.26 -0.49 0.48 -0.76 0.24 0.00 0.00 174.94 174.66 1s8a s LEU 139 N -2.76 4.25 0.10 0.37 1.43 -1.26 -1.44 118.68 119.37 1s8a s LEU 139 Ca 0.13 0.77 0.04 0.00 -1.03 0.00 0.00 54.13 54.04 1s8a s LEU 139 Cb -0.03 -2.68 -0.04 0.00 0.03 0.00 0.00 46.19 43.47 1s8a s LEU 139 CO 0.04 -0.03 -0.11 0.27 0.23 0.00 0.00 176.35 176.75 1s8a s ILE 140 N 0.82 1.00 0.50 -0.59 -4.36 0.26 -4.65 121.20 114.19 1s8a s ILE 140 Ca 0.25 -1.65 -0.23 0.00 -0.26 0.00 0.00 60.65 58.76 1s8a s ILE 140 Cb -0.15 -1.39 -0.06 0.00 1.25 0.00 0.00 42.46 42.11 1s8a s ILE 140 CO 0.10 -0.54 1.31 -2.16 0.24 0.00 0.00 174.94 173.89 1s8a s PRO 141 N -2.77 3.45 -0.85 0.37 0.04 -1.26 0.61 135.00 134.59 1s8a s PRO 141 Ca 0.06 2.13 -0.19 0.00 0.04 0.00 0.00 61.00 63.04 1s8a s PRO 141 Cb -0.03 -2.40 0.13 0.00 0.04 0.00 0.00 34.50 32.24 1s8a s PRO 141 CO 0.01 -0.91 1.02 0.34 0.04 0.00 0.00 177.00 177.50 1s8a s ASP 142 N -0.99 6.55 0.19 6.66 -1.08 0.49 -4.56 116.67 123.94 1s8a s ASP 142 Ca 0.67 -1.93 -0.11 0.00 -0.52 0.00 0.00 52.55 50.65 1s8a s ASP 142 Cb -0.37 -2.37 0.21 0.00 -1.46 0.00 0.00 42.92 38.92 1s8a s ASP 142 CO 0.45 -1.06 1.76 0.22 0.52 0.00 0.00 175.17 177.06 1s8a h TYR 143 N 8.83 0.39 -0.44 -5.34 3.20 -1.91 -0.79 116.97 120.92 1s8a h TYR 143 Ca 0.05 0.03 0.06 0.00 3.14 0.00 0.00 58.73 62.01 1s8a h TYR 143 Cb 1.04 -0.09 -0.09 0.00 1.54 0.00 0.00 36.73 39.13 1s8a h TYR 143 CO 1.09 0.14 -0.53 0.37 -1.64 0.00 0.00 178.16 177.60 1s8a h GLN 144 N 0.42 -0.35 -0.19 1.82 4.15 -1.98 0.30 115.11 119.27 1s8a h GLN 144 Ca 0.26 0.02 -0.09 0.00 0.77 0.00 0.00 58.65 59.62 1s8a h GLN 144 Cb 0.27 0.08 -0.01 0.00 0.21 0.00 0.00 27.48 28.03 1s8a h GLN 144 CO -0.25 -0.23 -0.27 0.00 -1.93 0.00 0.00 178.83 176.15 1s8a h ARG 145 N -0.36 0.37 0.36 1.69 3.08 -1.89 -1.48 114.38 116.15 1s8a h ARG 145 Ca 0.10 -0.14 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 1s8a h ARG 145 Cb 0.59 -0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.61 1s8a h ARG 145 CO -0.61 0.61 -0.21 -0.92 -1.07 0.00 0.00 179.97 177.78 1s8a h TYR 146 N 0.33 -0.54 -0.59 3.04 3.20 0.15 -2.02 116.97 120.54 1s8a h TYR 146 Ca 0.05 -0.01 -0.08 0.00 3.14 0.00 0.00 58.73 61.83 1s8a h TYR 146 Cb 0.65 0.19 -0.02 0.00 1.54 0.00 0.00 36.73 39.09 1s8a h TYR 146 CO 0.02 -0.33 0.06 1.25 -1.64 0.00 0.00 178.16 177.52 1s8a h LEU 147 N -0.54 0.93 -0.69 2.82 5.85 -0.37 -2.88 115.31 120.43 1s8a h LEU 147 Ca -0.04 -0.22 0.05 0.00 0.84 0.00 0.00 57.88 58.51 1s8a h LEU 147 Cb 0.43 -0.25 -0.05 0.00 0.37 0.00 0.00 40.66 41.16 1s8a h LEU 147 CO 0.05 0.95 0.40 0.00 -0.34 0.00 0.00 178.44 179.51 1s8a h ALA 148 N 1.15 0.93 0.00 1.25 0.00 -1.10 -0.22 119.26 121.28 1s8a h ALA 148 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1s8a h ALA 148 Cb 0.45 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1s8a h ALA 148 CO 0.02 0.11 0.00 -0.44 0.00 0.00 0.00 179.25 178.94 1s8a h ASP 149 N 0.76 0.00 0.93 0.00 5.19 -1.19 -2.52 116.42 119.59 1s8a h ASP 149 Ca 0.30 0.00 -0.21 0.00 -0.62 0.00 0.00 57.03 56.50 1s8a h ASP 149 Cb 0.14 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 39.62 1s8a h ASP 149 CO -0.16 0.00 -1.13 0.03 -3.12 0.00 0.00 179.24 174.86 1s8a h ARG 150 N 0.00 0.00 -0.92 3.56 2.47 -0.87 -3.30 114.38 115.32 1s8a h ARG 150 Ca 0.00 0.00 -0.27 0.00 -1.26 0.00 0.00 59.98 58.45 1s8a h ARG 150 Cb 0.43 0.00 -0.16 0.00 -1.65 0.00 0.00 29.97 28.59 1s8a h ARG 150 CO 0.00 0.72 0.34 1.28 0.56 0.00 0.00 179.97 182.87 1s8a n LEU 151 N -3.21 5.29 0.00 3.04 4.77 -0.69 -5.11 117.00 121.10 1s8a n LEU 151 Ca -0.05 -2.77 0.00 0.00 -0.03 0.00 0.00 56.01 53.16 1s8a n LEU 151 Cb 0.92 -0.71 0.00 0.00 -2.33 0.00 0.00 43.42 41.30 1s8a n LEU 151 CO 0.45 0.79 0.16 0.29 -1.33 0.00 0.00 177.39 177.74