#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 3.99 0.22 2.12 0.41 -1.26 -4.92 118.70 119.26 1s8a s GLU 2 Ca 0.00 2.50 0.10 0.00 -0.41 0.00 0.00 54.97 57.17 1s8a s GLU 2 Cb 0.00 -2.87 -0.04 0.00 -1.78 0.00 0.00 34.13 29.43 1s8a s GLU 2 CO 0.00 -0.61 -0.15 -0.51 -0.49 0.00 0.00 175.26 173.50 1s8a s LEU 3 N -2.28 2.75 0.00 1.80 1.43 -1.26 -1.43 118.68 119.68 1s8a s LEU 3 Ca 0.55 -0.78 0.03 0.00 -1.03 0.00 0.00 54.13 52.90 1s8a s LEU 3 Cb -0.45 -1.39 -0.01 0.00 0.03 0.00 0.00 46.19 44.37 1s8a s LEU 3 CO 0.60 0.08 0.10 1.07 0.23 0.00 0.00 176.35 178.43 1s8a n THR 4 N -0.16 0.00 -4.38 5.49 5.66 0.85 -4.73 114.28 117.00 1s8a n THR 4 Ca -0.09 -1.04 -0.23 0.00 -3.05 0.00 0.00 64.05 59.64 1s8a n THR 4 Cb 0.57 0.47 -0.11 0.00 -1.55 0.00 0.00 70.33 69.71 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 -2.44 2.06 0.02 1.09 -4.23 -1.26 0.04 115.64 110.92 1s8a s THR 5 Ca 0.14 -2.10 0.00 0.00 -1.18 0.00 0.00 61.69 58.55 1s8a s THR 5 Cb 0.01 -2.04 -0.01 0.00 1.34 0.00 0.00 72.50 71.79 1s8a s THR 5 CO 0.10 -0.34 -0.03 -0.60 -0.54 0.00 0.00 174.62 173.21 1s8a s ARG 6 N -3.08 0.25 -0.16 3.99 3.52 -0.16 -4.87 118.95 118.43 1s8a s ARG 6 Ca 0.21 -0.42 -0.08 0.00 -0.13 0.00 0.00 55.73 55.31 1s8a s ARG 6 Cb -0.05 -0.00 -0.04 0.00 -1.56 0.00 0.00 34.95 33.29 1s8a s ARG 6 CO 0.09 -0.01 0.13 0.99 -0.81 0.00 0.00 175.30 175.69 1s8a s THR 7 N -0.93 5.40 -0.32 4.11 2.01 -1.26 -0.70 115.64 123.95 1s8a s THR 7 Ca -0.09 0.18 -0.15 0.00 0.31 0.00 0.00 61.69 61.94 1s8a s THR 7 Cb -0.07 -3.41 -0.02 0.00 0.01 0.00 0.00 72.50 69.01 1s8a s THR 7 CO -0.00 0.53 0.34 -0.76 -0.69 0.00 0.00 174.62 174.03 1s8a s LEU 8 N -0.30 4.29 0.81 4.42 1.43 0.11 -4.94 118.68 124.50 1s8a s LEU 8 Ca 0.11 -0.08 -0.13 0.00 -1.03 0.00 0.00 54.13 53.00 1s8a s LEU 8 Cb -0.12 -2.33 0.08 0.00 0.03 0.00 0.00 46.19 43.86 1s8a s LEU 8 CO 0.01 -0.26 1.17 -2.16 0.23 0.00 0.00 176.35 175.34 1s8a s PRO 9 N 1.99 1.71 0.16 1.29 0.04 -1.26 -1.35 135.00 137.58 1s8a s PRO 9 Ca 0.12 1.63 -0.15 0.00 0.04 0.00 0.00 61.00 62.64 1s8a s PRO 9 Cb -0.16 -1.80 0.08 0.00 0.04 0.00 0.00 34.50 32.66 1s8a s PRO 9 CO 0.11 -2.14 1.78 0.00 0.04 0.00 0.00 177.00 176.80 1s8a h ALA 10 N -0.99 0.54 -1.54 8.56 0.00 -1.86 -3.32 119.26 120.64 1s8a h ALA 10 Ca -0.45 0.01 -0.58 0.00 0.00 0.00 0.00 54.91 53.89 1s8a h ALA 10 Cb 1.28 -0.07 -0.10 0.00 0.00 0.00 0.00 17.79 18.90 1s8a h ALA 10 CO 0.47 -0.13 0.83 0.50 0.00 0.00 0.00 179.25 180.92 1s8a s ARG 11 N -6.15 3.24 0.38 0.00 3.52 -1.26 -4.24 118.95 114.45 1s8a s ARG 11 Ca -0.13 -0.32 -0.24 0.00 -0.13 0.00 0.00 55.73 54.91 1s8a s ARG 11 Cb 0.12 -4.15 -0.10 0.00 -1.56 0.00 0.00 34.95 29.27 1s8a s ARG 11 CO 0.72 -1.88 0.96 0.15 -0.81 0.00 0.00 175.30 174.44 1s8a s LYS 12 N 4.90 4.38 -0.42 5.12 -0.14 -1.25 -4.81 119.74 127.52 1s8a s LYS 12 Ca 0.32 1.26 -0.17 0.00 -1.36 0.00 0.00 55.97 56.02 1s8a s LYS 12 Cb -0.11 -2.50 0.02 0.00 -1.68 0.00 0.00 37.83 33.56 1s8a s LYS 12 CO 0.16 0.09 0.42 -1.01 -0.76 0.00 0.00 175.35 174.25 1s8a s HIS 13 N -1.86 3.18 -0.13 3.18 3.76 -1.26 -1.01 115.29 121.14 1s8a s HIS 13 Ca 0.56 -0.40 -0.02 0.00 -0.15 0.00 0.00 55.06 55.05 1s8a s HIS 13 Cb -0.15 -2.85 -0.03 0.00 1.11 0.00 0.00 32.58 30.67 1s8a s HIS 13 CO 0.20 -0.68 -0.06 0.42 -0.85 0.00 0.00 174.74 173.77 1s8a s ILE 14 N 2.07 3.73 -0.21 0.60 1.01 0.13 -0.57 121.20 127.96 1s8a s ILE 14 Ca 0.11 -0.43 -0.08 0.00 0.00 0.00 0.00 60.65 60.25 1s8a s ILE 14 Cb -0.17 -2.60 -0.04 0.00 0.01 0.00 0.00 42.46 39.65 1s8a s ILE 14 CO 0.13 0.52 0.09 0.00 0.00 0.00 0.00 174.94 175.69 1s8a s ALA 15 N 0.10 3.43 -0.21 9.38 0.00 -0.17 0.10 121.76 134.40 1s8a s ALA 15 Ca -0.02 -0.85 -0.03 0.00 0.00 0.00 0.00 51.96 51.06 1s8a s ALA 15 Cb -0.14 -2.07 -0.00 0.00 0.00 0.00 0.00 23.12 20.91 1s8a s ALA 15 CO 0.03 -0.04 -0.08 -0.51 0.00 0.00 0.00 175.76 175.15 1s8a s LEU 16 N 0.78 2.71 -0.01 0.00 1.43 0.21 -0.66 118.68 123.14 1s8a s LEU 16 Ca 0.05 -0.45 -0.00 0.00 -1.03 0.00 0.00 54.13 52.69 1s8a s LEU 16 Cb -0.13 -1.67 0.01 0.00 0.03 0.00 0.00 46.19 44.43 1s8a s LEU 16 CO 0.02 -0.01 0.02 -0.69 0.23 0.00 0.00 176.35 175.92 1s8a s VAL 17 N 1.40 -0.03 -0.13 -1.59 1.01 0.88 -3.16 120.40 118.79 1s8a s VAL 17 Ca 0.05 0.10 -0.12 0.00 0.00 0.00 0.00 61.98 62.00 1s8a s VAL 17 Cb -0.14 -0.05 0.03 0.00 0.00 0.00 0.00 36.38 36.22 1s8a s VAL 17 CO -0.05 0.04 0.35 0.00 0.00 0.00 0.00 175.10 175.44 1s8a s ALA 18 N 0.48 -0.87 0.56 5.51 0.00 -1.26 -0.11 121.76 126.07 1s8a s ALA 18 Ca -0.04 0.97 -0.17 0.00 0.00 0.00 0.00 51.96 52.71 1s8a s ALA 18 Cb -0.06 -0.55 -0.05 0.00 0.00 0.00 0.00 23.12 22.46 1s8a s ALA 18 CO -0.01 -0.17 1.05 -1.01 0.00 0.00 0.00 175.76 175.62 1s8a s HIS 19 N 0.11 2.98 0.26 0.00 3.76 -0.64 -4.73 115.29 117.04 1s8a s HIS 19 Ca -0.01 1.53 -0.05 0.00 -0.15 0.00 0.00 55.06 56.38 1s8a s HIS 19 Cb -0.03 -3.03 0.51 0.00 1.11 0.00 0.00 32.58 31.14 1s8a s HIS 19 CO 0.01 -1.04 1.61 -0.44 -0.85 0.00 0.00 174.74 174.03 1s8a h ASP 20 N 0.80 -0.46 0.37 1.40 3.32 -2.00 0.40 116.42 120.25 1s8a h ASP 20 Ca -0.48 0.23 0.00 0.00 0.02 0.00 0.00 57.03 56.80 1s8a h ASP 20 Cb 1.22 0.42 0.00 0.00 0.22 0.00 0.00 39.33 41.19 1s8a h ASP 20 CO 0.58 -0.24 0.00 1.41 -1.72 0.00 0.00 179.24 179.27 1s8a n HIS 21 N -5.42 0.00 0.22 4.55 8.25 -1.26 -2.40 115.22 119.16 1s8a n HIS 21 Ca 0.16 0.00 0.03 0.00 -0.26 0.00 0.00 57.72 57.65 1s8a n HIS 21 Cb 0.54 -0.38 0.02 0.00 1.12 0.00 0.00 29.99 31.29 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 1.04 0.90 -0.87 0.00 1.57 -0.88 -1.84 116.57 116.49 1s8a h LYS 23 Ca 0.00 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1s8a h LYS 23 Cb 0.22 -0.20 -0.04 0.00 0.08 0.00 0.00 32.23 32.29 1s8a h LYS 23 CO 0.00 0.61 0.52 0.37 -0.57 0.00 0.00 179.45 180.39 1s8a h GLN 24 N 0.92 1.19 -0.72 3.15 5.75 -1.84 0.12 115.11 123.68 1s8a h GLN 24 Ca 0.25 -0.11 -0.05 0.00 -0.15 0.00 0.00 58.65 58.59 1s8a h GLN 24 Cb -0.08 -0.25 -0.03 0.00 1.07 0.00 0.00 27.48 28.19 1s8a h GLN 24 CO -0.05 0.83 0.25 1.98 -2.65 0.00 0.00 178.83 179.20 1s8a h MET 25 N 1.21 1.10 -0.13 1.69 4.05 -1.76 -1.08 114.93 120.01 1s8a h MET 25 Ca 0.31 -0.22 -0.18 0.00 -0.28 0.00 0.00 59.70 59.33 1s8a h MET 25 Cb -0.05 -0.17 -0.00 0.00 -0.80 0.00 0.00 31.60 30.58 1s8a h MET 25 CO -0.06 0.93 -0.67 1.25 0.23 0.00 0.00 176.91 178.58 1s8a h LEU 26 N 1.05 0.62 -0.27 3.39 5.85 -0.76 -2.19 115.31 123.01 1s8a h LEU 26 Ca 0.24 -0.38 -0.01 0.00 0.84 0.00 0.00 57.88 58.57 1s8a h LEU 26 Cb 0.26 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1s8a h LEU 26 CO -0.01 1.12 0.13 0.24 -0.34 0.00 0.00 178.44 179.58 1s8a h MET 27 N 0.38 0.39 -0.59 1.25 2.86 -0.46 0.38 114.93 119.14 1s8a h MET 27 Ca -0.02 -0.06 -0.03 0.00 -2.06 0.00 0.00 59.70 57.54 1s8a h MET 27 Cb 1.25 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 32.81 1s8a h MET 27 CO 0.12 0.38 0.27 0.77 1.06 0.00 0.00 176.91 179.51 1s8a h SER 28 N 0.30 0.78 -0.76 1.22 0.02 -1.20 -1.04 113.55 112.87 1s8a h SER 28 Ca 0.09 -0.14 -0.04 0.00 -0.84 0.00 0.00 61.79 60.86 1s8a h SER 28 Cb 0.12 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.42 1s8a h SER 28 CO -0.01 0.71 0.33 -0.25 -1.14 0.00 0.00 176.83 176.47 1s8a h TRP 29 N 0.81 1.13 -0.32 3.45 7.01 -1.12 -2.02 115.95 124.89 1s8a h TRP 29 Ca 0.20 -0.07 -0.11 0.00 2.11 0.00 0.00 58.89 61.02 1s8a h TRP 29 Cb 0.14 -0.34 -0.01 0.00 -2.10 0.00 0.00 29.16 26.85 1s8a h TRP 29 CO 0.00 0.84 -0.26 0.28 -2.79 0.00 0.00 178.44 176.52 1s8a h VAL 30 N 1.08 1.27 -0.37 2.65 2.07 -0.62 -3.03 116.25 119.31 1s8a h VAL 30 Ca 0.26 -1.35 -0.11 0.00 0.82 0.00 0.00 66.70 66.32 1s8a h VAL 30 Cb 0.17 1.32 -0.01 0.00 -1.52 0.00 0.00 31.29 31.25 1s8a h VAL 30 CO -0.03 0.44 -0.20 -0.33 0.02 0.00 0.00 177.57 177.47 1s8a h GLU 31 N 0.55 0.78 0.00 1.57 5.08 -0.86 -0.95 114.58 120.76 1s8a h GLU 31 Ca 0.07 -0.35 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 1s8a h GLU 31 Cb 0.74 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.97 1s8a h GLU 31 CO 0.06 0.98 0.00 2.89 -1.00 0.00 0.00 179.01 181.93 1s8a n ARG 32 N -4.27 0.19 -0.07 2.33 1.85 -0.79 -2.78 116.66 113.13 1s8a n ARG 32 Ca -0.02 0.10 0.04 0.00 -1.00 0.00 0.00 57.85 56.97 1s8a n ARG 32 Cb 0.43 -1.50 0.06 0.00 -1.05 0.00 0.00 32.46 30.39 1s8a n ARG 32 CO 0.00 0.00 0.00 0.72 -0.01 0.00 0.00 177.63 178.34 1s8a n HIS 33 N -1.36 0.00 -0.11 2.89 8.25 -1.10 -4.85 115.22 118.93 1s8a n HIS 33 Ca 0.08 -0.61 -0.05 0.00 -0.26 0.00 0.00 57.72 56.88 1s8a n HIS 33 Cb 0.20 -0.08 0.01 0.00 1.12 0.00 0.00 29.99 31.24 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 -0.08 -1.04 -0.41 4.15 -0.99 -0.76 115.11 115.99 1s8a h GLN 34 Ca 0.00 0.01 0.29 0.00 0.77 0.00 0.00 58.65 59.72 1s8a h GLN 34 Cb 0.82 0.02 -0.13 0.00 0.21 0.00 0.00 27.48 28.40 1s8a h GLN 34 CO 0.00 -0.05 0.63 -1.35 -1.93 0.00 0.00 178.83 176.13 1s8a h PRO 35 N -0.08 0.40 0.07 -2.39 0.11 -1.88 0.15 132.00 128.38 1s8a h PRO 35 Ca 0.19 -0.02 -0.16 0.00 0.11 0.00 0.00 66.00 66.11 1s8a h PRO 35 Cb 0.37 -0.09 -0.00 0.00 0.11 0.00 0.00 31.00 31.39 1s8a h PRO 35 CO -0.44 0.26 -0.82 1.25 -0.21 0.00 0.00 178.00 178.04 1s8a h LEU 36 N 0.41 0.23 -1.65 2.35 5.85 -1.79 -3.35 115.31 117.36 1s8a h LEU 36 Ca 0.68 -0.87 0.06 0.00 0.84 0.00 0.00 57.88 58.59 1s8a h LEU 36 Cb 1.56 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 42.48 1s8a h LEU 36 CO -0.47 1.36 0.32 -0.07 -0.34 0.00 0.00 178.44 179.24 1s8a h LEU 37 N -0.64 0.38 -1.96 2.25 3.38 -0.10 -0.68 115.31 117.94 1s8a h LEU 37 Ca -0.18 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.79 1s8a h LEU 37 Cb 1.44 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 42.10 1s8a h LEU 37 CO 0.02 0.25 0.00 -0.33 0.09 0.00 0.00 178.44 178.47 1s8a h GLU 38 N 0.43 0.00 -0.00 1.13 5.08 -0.88 -0.88 114.58 119.46 1s8a h GLU 38 Ca 0.21 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 1s8a h GLU 38 Cb 0.28 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.53 1s8a h GLU 38 CO -0.05 0.00 -0.22 1.04 -1.00 0.00 0.00 179.01 178.77 1s8a n GLN 39 N -2.54 0.17 -4.40 2.33 6.02 -0.26 -4.92 117.38 113.77 1s8a n GLN 39 Ca -0.02 -0.06 -0.30 0.00 -0.01 0.00 0.00 57.00 56.61 1s8a n GLN 39 Cb 0.05 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 29.77 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 -2.88 1.75 -0.29 1.08 3.76 -0.34 -4.83 115.29 113.54 1s8a s HIS 40 Ca 0.16 -0.92 -0.14 0.00 -0.15 0.00 0.00 55.06 54.01 1s8a s HIS 40 Cb 0.19 -1.73 -0.03 0.00 1.11 0.00 0.00 32.58 32.11 1s8a s HIS 40 CO 0.58 -0.07 0.34 0.08 -0.85 0.00 0.00 174.74 174.82 1s8a s VAL 41 N -2.84 5.20 -0.14 -0.90 1.01 -0.18 -5.00 120.40 117.55 1s8a s VAL 41 Ca 0.17 0.34 -0.08 0.00 0.00 0.00 0.00 61.98 62.40 1s8a s VAL 41 Cb -0.00 -3.70 -0.04 0.00 0.00 0.00 0.00 36.38 32.63 1s8a s VAL 41 CO 0.10 0.10 0.15 -0.76 0.00 0.00 0.00 175.10 174.69 1s8a s LEU 42 N 2.00 4.34 0.09 3.92 1.43 -1.26 0.18 118.68 129.38 1s8a s LEU 42 Ca 0.12 0.42 0.05 0.00 -1.03 0.00 0.00 54.13 53.70 1s8a s LEU 42 Cb -0.16 -2.09 -0.03 0.00 0.03 0.00 0.00 46.19 43.93 1s8a s LEU 42 CO 0.11 0.34 -0.14 -0.31 0.23 0.00 0.00 176.35 176.58 1s8a s TYR 43 N -0.63 1.31 0.21 0.29 1.51 0.29 -1.52 117.35 118.80 1s8a s TYR 43 Ca 0.13 -0.51 -0.22 0.00 -1.01 0.00 0.00 57.07 55.46 1s8a s TYR 43 Cb -0.12 -0.71 0.05 0.00 -0.11 0.00 0.00 41.96 41.07 1s8a s TYR 43 CO 0.03 0.09 0.67 0.00 -1.11 0.00 0.00 175.55 175.23 1s8a s ALA 44 N -1.66 -1.44 0.76 3.71 0.00 -1.05 0.68 121.76 122.76 1s8a s ALA 44 Ca 0.03 0.14 -0.11 0.00 0.00 0.00 0.00 51.96 52.01 1s8a s ALA 44 Cb -0.08 0.85 0.05 0.00 0.00 0.00 0.00 23.12 23.94 1s8a s ALA 44 CO 0.02 -0.90 1.10 0.95 0.00 0.00 0.00 175.76 176.93 1s8a s THR 45 N -3.79 3.24 0.06 0.00 -4.23 -1.19 -0.13 115.64 109.60 1s8a s THR 45 Ca 0.06 0.40 -0.11 0.00 -1.18 0.00 0.00 61.69 60.86 1s8a s THR 45 Cb -0.03 -3.23 -0.03 0.00 1.34 0.00 0.00 72.50 70.55 1s8a s THR 45 CO -0.03 -0.53 1.20 1.23 -0.54 0.00 0.00 174.62 175.94 1s8a h GLY 46 N -0.94 -2.02 0.81 3.99 0.00 -0.14 0.26 103.07 105.03 1s8a h GLY 46 Ca -0.46 1.02 -0.01 0.00 0.00 0.00 0.00 47.33 47.88 1s8a h GLY 46 CO 0.61 -0.64 -0.10 -0.84 0.00 0.00 0.00 176.54 175.57 1s8a h THR 47 N -0.01 0.86 -0.70 4.70 2.02 -1.88 -2.67 112.91 115.24 1s8a h THR 47 Ca 0.06 -0.40 0.12 0.00 0.77 0.00 0.00 66.41 66.96 1s8a h THR 47 Cb 0.15 1.10 -0.08 0.00 -1.74 0.00 0.00 68.15 67.58 1s8a h THR 47 CO -0.33 0.09 0.29 0.74 0.37 0.00 0.00 175.52 176.67 1s8a h THR 48 N -0.48 0.73 -0.02 3.16 2.02 -1.87 -1.65 112.91 114.81 1s8a h THR 48 Ca -0.03 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 66.99 1s8a h THR 48 Cb 0.36 0.23 -0.00 0.00 -1.74 0.00 0.00 68.15 67.00 1s8a h THR 48 CO 0.05 0.08 0.01 1.23 0.37 0.00 0.00 175.52 177.26 1s8a h GLY 49 N 0.46 0.03 1.01 2.16 0.00 -0.41 -1.78 103.07 104.54 1s8a h GLY 49 Ca 0.37 -0.01 -0.02 0.00 0.00 0.00 0.00 47.33 47.67 1s8a h GLY 49 CO -0.34 0.01 0.37 3.43 0.00 0.00 0.00 176.54 180.01 1s8a h ASN 50 N 0.02 0.91 -0.74 0.19 2.35 -1.11 -1.53 115.58 115.66 1s8a h ASN 50 Ca 0.01 -0.11 -0.03 0.00 -0.55 0.00 0.00 56.30 55.61 1s8a h ASN 50 Cb 0.00 -0.23 -0.03 0.00 0.05 0.00 0.00 38.32 38.11 1s8a h ASN 50 CO -0.00 0.77 0.35 -0.07 -1.65 0.00 0.00 177.43 176.82 1s8a h LEU 51 N 0.99 0.98 -0.24 1.61 3.38 -1.16 -2.26 115.31 118.61 1s8a h LEU 51 Ca 0.25 -0.14 -0.03 0.00 0.09 0.00 0.00 57.88 58.05 1s8a h LEU 51 Cb 0.07 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.56 1s8a h LEU 51 CO -0.04 0.85 0.02 0.40 0.09 0.00 0.00 178.44 179.77 1s8a h ILE 52 N 1.05 1.24 0.03 1.22 2.04 -1.06 -2.07 117.51 119.96 1s8a h ILE 52 Ca 0.25 -0.82 0.03 0.00 1.00 0.00 0.00 64.86 65.33 1s8a h ILE 52 Cb 0.14 1.32 -0.04 0.00 -0.74 0.00 0.00 36.82 37.49 1s8a h ILE 52 CO -0.03 0.26 -0.26 0.28 0.00 0.00 0.00 178.15 178.39 1s8a h SER 53 N 0.19 -0.77 0.99 1.72 0.02 -1.04 0.14 113.55 114.79 1s8a h SER 53 Ca 0.07 0.10 -0.02 0.00 -0.84 0.00 0.00 61.79 61.10 1s8a h SER 53 Cb 0.36 0.31 -0.00 0.00 0.14 0.00 0.00 62.40 63.20 1s8a h SER 53 CO 0.01 -0.34 -0.10 0.08 -1.14 0.00 0.00 176.83 175.34 1s8a h ARG 54 N -0.42 0.00 0.12 3.45 0.11 -1.45 0.46 114.38 116.64 1s8a h ARG 54 Ca 0.05 0.00 -0.32 0.00 0.10 0.00 0.00 59.98 59.82 1s8a h ARG 54 Cb 0.49 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.56 1s8a h ARG 54 CO -0.21 0.10 -1.62 0.00 0.10 0.00 0.00 179.97 178.34 1s8a h ALA 55 N 1.90 0.30 0.00 0.08 0.00 -0.79 -3.40 119.26 117.36 1s8a h ALA 55 Ca -0.00 -1.16 -0.03 0.00 0.00 0.00 0.00 54.91 53.72 1s8a h ALA 55 Cb 0.62 0.36 -0.00 0.00 0.00 0.00 0.00 17.79 18.77 1s8a h ALA 55 CO 0.01 1.17 -1.54 0.25 0.00 0.00 0.00 179.25 179.14 1s8a n THR 56 N -3.45 0.10 -0.69 0.00 -2.24 0.42 -4.99 114.28 103.43 1s8a n THR 56 Ca -0.19 -0.28 0.00 0.00 -2.27 0.00 0.00 64.05 61.30 1s8a n THR 56 Cb 1.05 0.11 0.00 0.00 -2.10 0.00 0.00 70.33 69.39 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 1.92 0.95 3.78 3.38 0.00 0.16 -5.03 105.19 110.35 1s8a n GLY 57 Ca -0.04 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.27 2.09 -0.21 1.61 -1.94 -1.25 -5.00 119.30 114.32 1s8a s MET 58 Ca 0.00 0.89 -0.18 0.00 -1.71 0.00 0.00 55.69 54.68 1s8a s MET 58 Cb 0.00 -1.90 -0.03 0.00 2.01 0.00 0.00 34.83 34.91 1s8a s MET 58 CO 0.00 -1.68 0.53 1.21 -0.01 0.00 0.00 175.02 175.07 1s8a s ASN 59 N -3.63 6.54 -0.05 3.03 2.47 -1.26 -4.51 114.94 117.53 1s8a s ASN 59 Ca 0.61 0.65 0.03 0.00 0.42 0.00 0.00 52.86 54.57 1s8a s ASN 59 Cb -0.16 -2.29 0.01 0.00 -1.45 0.00 0.00 41.25 37.35 1s8a s ASN 59 CO 0.56 -0.21 -0.14 -0.69 -3.72 0.00 0.00 177.10 172.90 1s8a s VAL 60 N 1.82 1.20 -0.87 -5.21 1.01 -1.26 -4.40 120.40 112.68 1s8a s VAL 60 Ca 0.24 -0.55 -0.22 0.00 0.00 0.00 0.00 61.98 61.45 1s8a s VAL 60 Cb -0.15 -1.06 0.08 0.00 0.00 0.00 0.00 36.38 35.25 1s8a s VAL 60 CO 0.09 0.36 1.19 0.20 0.00 0.00 0.00 175.10 176.95 1s8a s ASN 61 N 0.36 6.43 -0.02 3.32 0.01 -0.57 -4.96 114.94 119.51 1s8a s ASN 61 Ca -0.09 -1.44 -0.30 0.00 -0.71 0.00 0.00 52.86 50.31 1s8a s ASN 61 Cb -0.13 -2.47 -0.04 0.00 0.41 0.00 0.00 41.25 39.02 1s8a s ASN 61 CO 0.03 -1.37 1.17 0.00 -1.51 0.00 0.00 177.10 175.42 1s8a s ALA 62 N 4.00 3.43 0.28 0.60 0.00 -1.26 -2.52 121.76 126.28 1s8a s ALA 62 Ca 0.34 0.67 0.02 0.00 0.00 0.00 0.00 51.96 52.99 1s8a s ALA 62 Cb -0.07 -3.47 0.03 0.00 0.00 0.00 0.00 23.12 19.61 1s8a s ALA 62 CO -0.02 -0.60 0.24 -1.33 0.00 0.00 0.00 175.76 174.05 1s8a n MET 63 N 4.68 0.71 -1.18 0.00 2.81 0.82 -4.88 117.12 120.08 1s8a n MET 63 Ca 0.10 -0.82 -0.30 0.00 -1.81 0.00 0.00 57.70 54.86 1s8a n MET 63 Cb 0.47 -0.11 0.12 0.00 -0.71 0.00 0.00 33.22 32.99 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 2.61 0.55 4.03 1.43 -1.26 -0.96 118.68 125.08 1s8a s LEU 64 Ca 0.17 1.68 -0.21 0.00 -1.03 0.00 0.00 54.13 54.75 1s8a s LEU 64 Cb -0.01 -4.21 -0.05 0.00 0.03 0.00 0.00 46.19 41.95 1s8a s LEU 64 CO 0.11 -2.43 1.30 -0.55 0.23 0.00 0.00 176.35 175.02 1s8a s SER 65 N -3.34 5.30 0.14 2.29 0.15 -1.26 -1.69 113.70 115.28 1s8a s SER 65 Ca 0.63 2.64 -0.28 0.00 0.70 0.00 0.00 55.95 59.64 1s8a s SER 65 Cb -0.18 -2.62 -0.04 0.00 -1.71 0.00 0.00 66.02 61.47 1s8a s SER 65 CO 0.57 -1.54 1.59 1.23 1.20 0.00 0.00 173.24 176.29 1s8a h GLY 66 N 1.36 -0.61 1.60 9.45 0.00 -1.92 0.15 103.07 113.10 1s8a h GLY 66 Ca -0.51 0.49 0.04 0.00 0.00 0.00 0.00 47.33 47.35 1s8a h GLY 66 CO 0.57 -0.22 0.16 -2.55 0.00 0.00 0.00 176.54 174.50 1s8a h PRO 67 N -0.45 0.00 -0.27 4.80 0.11 -1.97 -1.29 132.00 132.94 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 0.60 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.71 1s8a h PRO 67 CO -0.41 0.00 0.00 -1.33 -0.21 0.00 0.00 178.00 176.05 1s8a n MET 68 N -3.88 1.97 0.00 1.05 2.81 -0.72 -4.90 117.12 113.46 1s8a n MET 68 Ca 0.01 -1.47 0.00 0.00 -1.81 0.00 0.00 57.70 54.43 1s8a n MET 68 Cb 0.28 -1.41 0.00 0.00 -0.71 0.00 0.00 33.22 31.38 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 1.23 1.25 0.30 3.03 0.00 -0.49 -4.85 105.19 105.67 1s8a n GLY 69 Ca 0.17 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.23 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 1.30 0.92 -0.02 0.00 -0.65 -1.94 103.07 102.69 1s8a h GLY 70 Ca 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 47.33 47.06 1s8a h GLY 70 CO 0.00 0.07 0.35 -0.55 0.00 0.00 0.00 176.54 176.41 1s8a h ASP 71 N 0.72 0.57 0.57 0.19 3.45 -1.80 -1.79 116.42 118.34 1s8a h ASP 71 Ca 0.42 -0.00 -0.10 0.00 0.43 0.00 0.00 57.03 57.77 1s8a h ASP 71 Cb 0.46 -0.13 -0.01 0.00 -0.56 0.00 0.00 39.33 39.09 1s8a h ASP 71 CO -0.29 0.41 -0.49 1.56 -1.57 0.00 0.00 179.24 178.87 1s8a h GLN 72 N 0.69 0.00 -0.37 3.56 4.20 -1.75 -0.16 115.11 121.28 1s8a h GLN 72 Ca 0.22 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.88 1s8a h GLN 72 Cb -0.02 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.75 1s8a h GLN 72 CO -0.08 0.49 0.07 1.96 -0.67 0.00 0.00 178.83 180.60 1s8a h GLN 73 N 0.00 0.61 -0.61 1.46 4.20 -0.87 0.10 115.11 120.00 1s8a h GLN 73 Ca -0.00 -0.16 -0.08 0.00 0.06 0.00 0.00 58.65 58.47 1s8a h GLN 73 Cb 0.90 -0.07 -0.02 0.00 0.30 0.00 0.00 27.48 28.58 1s8a h GLN 73 CO 0.06 0.66 0.08 0.28 -0.67 0.00 0.00 178.83 179.24 1s8a h VAL 74 N 0.46 1.26 -0.54 -0.54 2.07 -1.05 -1.58 116.25 116.33 1s8a h VAL 74 Ca 0.11 -1.02 -0.02 0.00 0.82 0.00 0.00 66.70 66.59 1s8a h VAL 74 Cb 0.34 0.71 -0.02 0.00 -1.52 0.00 0.00 31.29 30.80 1s8a h VAL 74 CO 0.01 0.38 0.26 1.23 0.02 0.00 0.00 177.57 179.46 1s8a h GLY 75 N 1.02 0.83 0.71 2.17 0.00 -0.68 -1.60 103.07 105.53 1s8a h GLY 75 Ca 0.18 -0.41 0.04 0.00 0.00 0.00 0.00 47.33 47.15 1s8a h GLY 75 CO 0.01 0.39 0.18 0.00 0.00 0.00 0.00 176.54 177.12 1s8a h ALA 76 N 1.10 0.51 -0.75 3.60 0.00 -0.35 -1.35 119.26 122.01 1s8a h ALA 76 Ca 0.18 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.10 1s8a h ALA 76 Cb 0.12 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1s8a h ALA 76 CO -0.02 -0.20 0.38 -0.07 0.00 0.00 0.00 179.25 179.34 1s8a h LEU 77 N 0.37 0.96 -0.27 0.00 3.38 -1.00 -2.09 115.31 116.65 1s8a h LEU 77 Ca 0.18 -0.10 -0.02 0.00 0.09 0.00 0.00 57.88 58.04 1s8a h LEU 77 Cb 0.13 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.62 1s8a h LEU 77 CO -0.16 0.80 0.08 0.40 0.09 0.00 0.00 178.44 179.65 1s8a h ILE 78 N 1.06 1.20 0.00 1.22 2.04 -0.64 0.15 117.51 122.54 1s8a h ILE 78 Ca 0.26 -0.64 -0.00 0.00 1.00 0.00 0.00 64.86 65.48 1s8a h ILE 78 Cb 0.08 1.11 -0.00 0.00 -0.74 0.00 0.00 36.82 37.26 1s8a h ILE 78 CO -0.04 0.21 -0.02 0.77 0.00 0.00 0.00 178.15 179.08 1s8a h SER 79 N 0.28 0.00 -0.27 1.72 4.64 -1.01 -0.84 113.55 118.06 1s8a h SER 79 Ca 0.09 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.41 1s8a h SER 79 Cb 0.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.34 1s8a h SER 79 CO -0.00 0.02 0.00 -0.62 -0.87 0.00 0.00 176.83 175.36 1s8a n GLU 80 N -3.14 2.04 -1.29 4.77 1.02 -0.81 -4.92 120.64 118.31 1s8a n GLU 80 Ca -0.01 -1.57 -0.08 0.00 -0.02 0.00 0.00 57.16 55.48 1s8a n GLU 80 Cb 0.23 -1.43 -0.03 0.00 -0.02 0.00 0.00 31.44 30.19 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 1.27 0.91 0.11 0.62 0.00 -0.32 -4.92 105.19 102.87 1s8a n GLY 81 Ca 0.17 -0.69 0.11 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.71 0.31 -5.21 1.61 5.02 0.48 -4.86 118.16 112.79 1s8a n LYS 82 Ca -0.08 -0.23 -0.32 0.00 -2.02 0.00 0.00 58.31 55.66 1s8a n LYS 82 Cb 0.28 -1.50 -0.17 0.00 -0.02 0.00 0.00 35.03 33.62 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 -2.85 2.04 -0.14 -0.18 -1.09 -1.21 -4.80 121.20 112.96 1s8a s ILE 83 Ca 0.12 -1.02 0.15 0.00 -2.23 0.00 0.00 60.65 57.68 1s8a s ILE 83 Cb 0.17 -1.76 -0.21 0.00 -1.58 0.00 0.00 42.46 39.08 1s8a s ILE 83 CO 0.73 0.56 0.10 0.47 -1.23 0.00 0.00 174.94 175.57 1s8a n ASP 84 N 3.45 0.91 -3.90 3.58 8.00 0.27 -4.78 116.55 124.08 1s8a n ASP 84 Ca -0.19 0.00 -0.16 0.00 0.71 0.00 0.00 54.79 55.16 1s8a n ASP 84 Cb 0.53 1.04 -0.15 0.00 -0.02 0.00 0.00 41.12 42.52 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 -2.52 0.27 -0.19 2.53 1.01 -0.96 -3.80 120.40 116.74 1s8a s VAL 85 Ca -0.08 -0.09 0.00 0.00 0.00 0.00 0.00 61.98 61.81 1s8a s VAL 85 Cb 0.06 -0.27 0.01 0.00 0.00 0.00 0.00 36.38 36.18 1s8a s VAL 85 CO 0.69 0.10 -0.17 -0.22 0.00 0.00 0.00 175.10 175.51 1s8a s LEU 86 N 0.25 2.29 -0.39 3.92 2.96 -0.85 -1.00 118.68 125.86 1s8a s LEU 86 Ca -0.02 -0.59 -0.05 0.00 -0.22 0.00 0.00 54.13 53.25 1s8a s LEU 86 Cb -0.05 -1.53 0.08 0.00 0.50 0.00 0.00 46.19 45.19 1s8a s LEU 86 CO -0.01 -0.00 0.17 -0.63 -1.32 0.00 0.00 176.35 174.57 1s8a s ILE 87 N 1.31 3.54 -0.37 6.68 -1.09 0.16 -1.37 121.20 130.07 1s8a s ILE 87 Ca 0.05 -1.66 0.03 0.00 -2.23 0.00 0.00 60.65 56.84 1s8a s ILE 87 Cb -0.13 -3.24 0.11 0.00 -1.58 0.00 0.00 42.46 37.61 1s8a s ILE 87 CO -0.11 -0.48 0.09 0.12 -1.23 0.00 0.00 174.94 173.33 1s8a s PHE 88 N 1.27 3.34 -1.04 3.97 5.99 -0.36 -0.09 117.98 131.06 1s8a s PHE 88 Ca 0.03 -2.84 -0.15 0.00 0.00 0.00 0.00 56.93 53.97 1s8a s PHE 88 Cb -0.22 -2.71 0.18 0.00 0.00 0.00 0.00 43.02 40.26 1s8a s PHE 88 CO -0.01 -0.90 1.19 -0.06 -0.00 0.00 0.00 175.22 175.43 1s8a s PHE 89 N 0.80 3.49 0.41 10.12 2.99 0.84 -4.17 117.98 132.46 1s8a s PHE 89 Ca 0.12 -1.91 -0.11 0.00 0.00 0.00 0.00 56.93 55.03 1s8a s PHE 89 Cb -0.20 -4.17 -0.06 0.00 0.00 0.00 0.00 43.02 38.58 1s8a s PHE 89 CO -0.09 -1.32 0.77 1.67 -0.00 0.00 0.00 175.22 176.25 1s8a s TRP 90 N 1.43 3.47 -0.44 0.36 1.48 -1.26 -1.62 118.94 122.36 1s8a s TRP 90 Ca 0.34 1.05 -0.24 0.00 -1.06 0.00 0.00 56.10 56.19 1s8a s TRP 90 Cb -0.05 -2.45 0.02 0.00 -1.16 0.00 0.00 33.47 29.83 1s8a s TRP 90 CO -0.06 -0.11 0.83 0.34 -4.06 0.00 0.00 176.95 173.90 1s8a s ASP 91 N -3.15 6.46 0.00 -2.66 -1.08 -1.26 -4.90 116.67 110.08 1s8a s ASP 91 Ca 0.51 0.04 0.19 0.00 -0.52 0.00 0.00 52.55 52.77 1s8a s ASP 91 Cb -0.10 -2.41 1.00 0.00 -1.46 0.00 0.00 42.92 39.95 1s8a s ASP 91 CO 0.31 -0.93 1.66 -0.81 0.52 0.00 0.00 175.17 175.92 1s8a n PRO 92 N 6.83 1.19 -0.15 4.34 -0.04 -1.26 -3.70 135.00 142.21 1s8a n PRO 92 Ca 0.04 -0.28 0.06 0.00 -0.04 0.00 0.00 63.50 63.28 1s8a n PRO 92 Cb 0.48 -1.31 0.09 0.00 -0.04 0.00 0.00 33.50 32.72 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 -0.50 1.72 -3.69 1.53 4.77 -1.26 -5.03 117.00 114.54 1s8a n LEU 93 Ca 0.14 -2.40 -0.11 0.00 -0.03 0.00 0.00 56.01 53.62 1s8a n LEU 93 Cb 0.13 -0.27 -0.10 0.00 -2.33 0.00 0.00 43.42 40.85 1s8a n LEU 93 CO 0.11 0.56 0.11 0.20 -1.33 0.00 0.00 177.39 177.04 1s8a s ASN 94 N -2.14 -0.56 0.23 -1.43 0.01 -1.24 -5.14 114.94 104.66 1s8a s ASN 94 Ca 0.20 0.98 -0.30 0.00 -0.71 0.00 0.00 52.86 53.03 1s8a s ASN 94 Cb 0.18 0.88 -0.10 0.00 0.41 0.00 0.00 41.25 42.62 1s8a s ASN 94 CO 0.02 -0.19 1.41 0.00 -1.51 0.00 0.00 177.10 176.83 1s8a s ALA 95 N 1.22 3.61 -0.08 0.60 0.00 -1.26 -4.88 121.76 120.97 1s8a s ALA 95 Ca -0.08 1.27 0.04 0.00 0.00 0.00 0.00 51.96 53.19 1s8a s ALA 95 Cb -0.07 -3.54 -0.00 0.00 0.00 0.00 0.00 23.12 19.51 1s8a s ALA 95 CO -0.11 -0.69 -0.22 0.08 0.00 0.00 0.00 175.76 174.82 1s8a s VAL 96 N 0.10 1.86 0.29 0.00 1.01 -1.26 -5.04 120.40 117.36 1s8a s VAL 96 Ca 0.59 -0.92 -0.02 0.00 0.00 0.00 0.00 61.98 61.63 1s8a s VAL 96 Cb -0.40 -1.60 0.23 0.00 0.00 0.00 0.00 36.38 34.60 1s8a s VAL 96 CO 0.41 0.52 1.92 1.55 0.00 0.00 0.00 175.10 179.50 1s8a h PRO 97 N 6.54 1.01 -0.98 2.72 0.13 -2.04 -1.97 132.00 137.41 1s8a h PRO 97 Ca -0.25 -0.10 -0.09 0.00 -0.87 0.00 0.00 66.00 64.68 1s8a h PRO 97 Cb 1.21 -0.21 -0.05 0.00 0.13 0.00 0.00 31.00 32.08 1s8a h PRO 97 CO 0.47 0.73 0.11 0.00 -0.23 0.00 0.00 178.00 179.09 1s8a n GLN 98 N -4.37 1.39 -0.32 0.86 0.00 -1.26 -4.41 117.38 109.27 1s8a n GLN 98 Ca 0.08 -0.66 0.10 0.00 0.00 0.00 0.00 57.00 56.52 1s8a n GLN 98 Cb 0.09 -1.34 0.31 0.00 0.00 0.00 0.00 30.24 29.30 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 0.35 0.79 -0.72 2.61 1.82 -1.78 -0.96 116.42 118.52 1s8a h ASP 99 Ca 0.11 0.05 -0.05 0.00 -0.39 0.00 0.00 57.03 56.75 1s8a h ASP 99 Cb 1.29 -0.10 -0.03 0.00 0.68 0.00 0.00 39.33 41.16 1s8a h ASP 99 CO 0.21 0.39 0.27 1.55 -1.61 0.00 0.00 179.24 180.05 1s8a h PRO 100 N 0.83 1.09 -0.61 0.28 0.13 -1.86 -1.49 132.00 130.38 1s8a h PRO 100 Ca 0.49 -0.21 -0.02 0.00 -0.87 0.00 0.00 66.00 65.38 1s8a h PRO 100 Cb 0.65 -0.17 -0.03 0.00 0.13 0.00 0.00 31.00 31.58 1s8a h PRO 100 CO -0.25 0.91 0.28 -0.44 -0.23 0.00 0.00 178.00 178.27 1s8a h ASP 101 N 1.04 0.78 0.08 1.44 5.19 -1.57 0.19 116.42 123.57 1s8a h ASP 101 Ca 0.24 -0.08 -0.00 0.00 -0.62 0.00 0.00 57.03 56.56 1s8a h ASP 101 Cb 0.24 -0.20 0.00 0.00 0.18 0.00 0.00 39.33 39.55 1s8a h ASP 101 CO -0.02 0.67 -0.04 0.58 -3.12 0.00 0.00 179.24 177.32 1s8a h VAL 102 N 0.86 1.03 -0.42 -1.35 2.07 -0.69 -0.44 116.25 117.31 1s8a h VAL 102 Ca 0.21 -0.37 -0.06 0.00 0.82 0.00 0.00 66.70 67.30 1s8a h VAL 102 Cb 0.11 1.27 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 1s8a h VAL 102 CO -0.03 0.09 0.00 0.11 0.02 0.00 0.00 177.57 177.77 1s8a h LYS 103 N -0.27 0.68 -0.38 1.57 6.56 -1.01 -2.19 116.57 121.52 1s8a h LYS 103 Ca -0.01 -0.17 -0.05 0.00 -1.06 0.00 0.00 60.65 59.36 1s8a h LYS 103 Cb 0.23 -0.09 -0.01 0.00 -0.57 0.00 0.00 32.23 31.79 1s8a h LYS 103 CO 0.02 0.70 0.03 0.00 -2.06 0.00 0.00 179.45 178.13 1s8a h ALA 104 N 1.36 0.51 -0.26 3.86 0.00 -0.41 -0.66 119.26 123.67 1s8a h ALA 104 Ca 0.13 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.81 1s8a h ALA 104 Cb 0.40 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1s8a h ALA 104 CO 0.02 0.25 0.16 1.25 0.00 0.00 0.00 179.25 180.92 1s8a h LEU 105 N 0.48 0.30 -1.10 0.00 5.85 -0.87 -1.82 115.31 118.15 1s8a h LEU 105 Ca 0.11 -0.03 -0.06 0.00 0.84 0.00 0.00 57.88 58.74 1s8a h LEU 105 Cb 0.42 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 1s8a h LEU 105 CO 0.01 0.25 -0.04 -0.07 -0.34 0.00 0.00 178.44 178.25 1s8a h LEU 106 N 0.33 0.55 -0.24 2.25 3.38 -1.32 -1.83 115.31 118.43 1s8a h LEU 106 Ca 0.09 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 57.93 1s8a h LEU 106 Cb -0.01 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 1s8a h LEU 106 CO -0.02 0.65 0.13 -0.09 0.09 0.00 0.00 178.44 179.21 1s8a h ARG 107 N 0.55 0.34 -0.64 1.13 2.43 -0.67 -2.20 114.38 115.33 1s8a h ARG 107 Ca 0.11 -0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 59.23 1s8a h ARG 107 Cb 0.41 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 29.87 1s8a h ARG 107 CO 0.02 0.30 0.34 -0.07 -1.51 0.00 0.00 179.97 179.06 1s8a h LEU 108 N 0.28 0.80 -1.65 3.80 3.38 -1.07 -1.09 115.31 119.77 1s8a h LEU 108 Ca 0.09 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 1s8a h LEU 108 Cb 0.06 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 1s8a h LEU 108 CO -0.01 0.67 0.06 0.00 0.09 0.00 0.00 178.44 179.25 1s8a h ALA 109 N 1.16 1.73 0.10 1.53 0.00 -1.15 0.66 119.26 123.28 1s8a h ALA 109 Ca 0.22 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 1s8a h ALA 109 Cb 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1s8a h ALA 109 CO -0.03 0.22 -0.05 1.15 0.00 0.00 0.00 179.25 180.54 1s8a h THR 110 N 0.29 1.14 -0.46 0.00 2.02 -0.84 -2.84 112.91 112.21 1s8a h THR 110 Ca 0.07 -1.15 0.09 0.00 0.77 0.00 0.00 66.41 66.19 1s8a h THR 110 Cb 0.09 1.84 -0.07 0.00 -1.74 0.00 0.00 68.15 68.27 1s8a h THR 110 CO -0.01 0.27 0.02 0.58 0.37 0.00 0.00 175.52 176.75 1s8a h VAL 111 N -0.68 0.66 -0.06 3.16 2.07 -0.71 -1.70 116.25 118.99 1s8a h VAL 111 Ca -0.01 -0.05 0.00 0.00 0.82 0.00 0.00 66.70 67.46 1s8a h VAL 111 Cb 0.54 0.51 0.00 0.00 -1.52 0.00 0.00 31.29 30.82 1s8a h VAL 111 CO 0.02 0.03 0.00 0.79 0.02 0.00 0.00 177.57 178.43 1s8a n TRP 112 N -5.19 0.08 -3.79 1.57 7.02 0.18 -4.60 117.44 112.71 1s8a n TRP 112 Ca 0.05 -0.04 -0.27 0.00 -1.02 0.00 0.00 57.50 56.21 1s8a n TRP 112 Cb 0.24 0.00 0.02 0.00 -2.42 0.00 0.00 31.31 29.15 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 -0.38 -2.50 -4.71 -0.99 5.15 -0.64 -4.85 115.26 106.34 1s8a n ASN 113 Ca 0.13 -0.97 -0.25 0.00 -0.60 0.00 0.00 54.58 52.89 1s8a n ASN 113 Cb 0.14 -3.38 -0.07 0.00 -0.53 0.00 0.00 39.78 35.94 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 -3.71 3.92 0.32 -1.44 -4.36 -1.14 -4.90 121.20 109.90 1s8a s ILE 114 Ca 0.19 -1.47 -0.29 0.00 -0.26 0.00 0.00 60.65 58.82 1s8a s ILE 114 Cb -0.07 -3.03 -0.11 0.00 1.25 0.00 0.00 42.46 40.50 1s8a s ILE 114 CO 0.86 -0.21 1.56 -2.84 0.24 0.00 0.00 174.94 174.55 1s8a s PRO 115 N -3.29 4.11 -0.04 0.37 0.02 -1.25 -4.85 135.00 130.08 1s8a s PRO 115 Ca 0.30 2.58 -0.02 0.00 0.02 0.00 0.00 61.00 63.89 1s8a s PRO 115 Cb -0.09 -3.00 0.03 0.00 0.02 0.00 0.00 34.50 31.47 1s8a s PRO 115 CO 0.21 -0.60 0.09 0.08 -0.33 0.00 0.00 177.00 176.44 1s8a s VAL 116 N -0.40 -0.07 -0.12 3.83 1.01 -1.26 -2.00 120.40 121.38 1s8a s VAL 116 Ca 0.60 0.22 0.03 0.00 0.00 0.00 0.00 61.98 62.82 1s8a s VAL 116 Cb -0.47 -0.17 0.00 0.00 0.00 0.00 0.00 36.38 35.74 1s8a s VAL 116 CO 0.54 0.09 -0.21 0.00 0.00 0.00 0.00 175.10 175.52 1s8a s ALA 117 N 1.25 2.29 -1.31 5.51 0.00 -0.47 -4.97 121.76 124.06 1s8a s ALA 117 Ca -0.08 -1.01 0.14 0.00 0.00 0.00 0.00 51.96 51.02 1s8a s ALA 117 Cb -0.12 -0.97 0.00 0.00 0.00 0.00 0.00 23.12 22.03 1s8a s ALA 117 CO -0.04 0.14 0.79 0.25 0.00 0.00 0.00 175.76 176.90 1s8a n THR 118 N 3.76 0.00 -4.10 0.00 -2.24 -1.26 -1.23 114.28 109.22 1s8a n THR 118 Ca -0.19 -0.36 -0.12 0.00 -2.27 0.00 0.00 64.05 61.11 1s8a n THR 118 Cb 0.52 1.17 -0.07 0.00 -2.10 0.00 0.00 70.33 69.86 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 -1.68 0.33 0.15 3.42 2.20 -1.26 -4.37 114.94 113.73 1s8a s ASN 119 Ca 0.12 -1.26 -0.16 0.00 -0.94 0.00 0.00 52.86 50.62 1s8a s ASN 119 Cb 0.11 0.54 0.01 0.00 -2.00 0.00 0.00 41.25 39.91 1s8a s ASN 119 CO 0.34 -1.07 1.79 0.58 -2.94 0.00 0.00 177.10 175.79 1s8a h VAL 120 N 2.33 1.12 -0.53 3.54 2.07 -1.97 -0.74 116.25 122.08 1s8a h VAL 120 Ca -0.30 -0.28 0.04 0.00 0.82 0.00 0.00 66.70 66.99 1s8a h VAL 120 Cb 1.25 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 31.56 1s8a h VAL 120 CO 0.42 0.12 0.28 0.00 0.02 0.00 0.00 177.57 178.41 1s8a h ALA 121 N 1.12 0.68 -0.22 1.67 0.00 -1.99 0.30 119.26 120.81 1s8a h ALA 121 Ca 0.15 0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.92 1s8a h ALA 121 Cb -0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1s8a h ALA 121 CO -0.03 -0.06 -0.48 1.15 0.00 0.00 0.00 179.25 179.83 1s8a h THR 122 N 0.54 1.31 -0.68 0.00 2.02 -1.95 -2.07 112.91 112.09 1s8a h THR 122 Ca 0.23 -1.69 -0.03 0.00 0.77 0.00 0.00 66.41 65.69 1s8a h THR 122 Cb 0.12 1.66 -0.03 0.00 -1.74 0.00 0.00 68.15 68.16 1s8a h THR 122 CO -0.15 0.53 0.29 0.00 0.37 0.00 0.00 175.52 176.56 1s8a h ALA 123 N 1.00 0.88 -0.35 6.16 0.00 -0.15 -1.67 119.26 125.12 1s8a h ALA 123 Ca 0.02 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.71 1s8a h ALA 123 Cb 1.01 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 1s8a h ALA 123 CO 0.09 0.47 -0.04 -0.44 0.00 0.00 0.00 179.25 179.34 1s8a h ASP 124 N 0.95 0.64 -0.91 0.00 3.32 -0.27 -2.29 116.42 117.86 1s8a h ASP 124 Ca 0.23 -0.33 0.05 0.00 0.02 0.00 0.00 57.03 56.99 1s8a h ASP 124 Cb 0.17 -0.17 -0.06 0.00 0.22 0.00 0.00 39.33 39.49 1s8a h ASP 124 CO -0.02 0.82 0.58 -0.26 -1.72 0.00 0.00 179.24 178.64 1s8a h PHE 125 N 0.44 1.08 0.40 4.55 -1.00 -1.19 -2.11 116.94 119.11 1s8a h PHE 125 Ca 0.09 0.03 -0.02 0.00 2.81 0.00 0.00 57.97 60.88 1s8a h PHE 125 Cb 0.51 -0.36 0.00 0.00 3.61 0.00 0.00 35.95 39.72 1s8a h PHE 125 CO 0.04 0.60 -0.19 0.82 -1.61 0.00 0.00 178.31 177.97 1s8a h ILE 126 N 1.10 0.59 0.00 -0.55 2.04 -1.15 -2.61 117.51 116.94 1s8a h ILE 126 Ca 0.37 -0.30 0.00 0.00 1.00 0.00 0.00 64.86 65.94 1s8a h ILE 126 Cb 0.07 0.74 0.00 0.00 -0.74 0.00 0.00 36.82 36.89 1s8a h ILE 126 CO -0.14 0.06 0.00 2.30 0.00 0.00 0.00 178.15 180.36 1s8a n ILE 127 N -5.25 0.85 1.13 -0.67 -5.35 -0.88 -1.63 119.36 107.56 1s8a n ILE 127 Ca -0.11 0.29 0.12 0.00 -0.27 0.00 0.00 62.75 62.78 1s8a n ILE 127 Cb 0.27 -1.23 0.19 0.00 -1.74 0.00 0.00 39.64 37.13 1s8a n ILE 127 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1s8a n GLN 128 N -2.26 1.55 -2.70 6.28 6.02 -0.80 -4.90 117.38 120.58 1s8a n GLN 128 Ca 0.02 -1.18 -0.39 0.00 -0.01 0.00 0.00 57.00 55.44 1s8a n GLN 128 Cb 0.21 -1.48 -0.06 0.00 1.02 0.00 0.00 30.24 29.94 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 -2.26 7.47 0.20 1.08 0.15 -0.64 -4.97 113.70 114.73 1s8a s SER 129 Ca 0.26 1.99 -0.12 0.00 0.70 0.00 0.00 55.95 58.78 1s8a s SER 129 Cb 0.19 -2.61 0.26 0.00 -1.71 0.00 0.00 66.02 62.15 1s8a s SER 129 CO 0.44 0.02 1.68 1.55 1.20 0.00 0.00 173.24 178.14 1s8a h PRO 130 N 3.80 0.15 0.00 5.44 0.13 -1.91 -1.82 132.00 137.79 1s8a h PRO 130 Ca -0.46 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1s8a h PRO 130 Cb 1.20 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1s8a h PRO 130 CO 0.67 0.10 0.00 0.72 -0.23 0.00 0.00 178.00 179.26 1s8a n HIS 131 N -5.22 0.00 0.09 1.56 8.25 -1.26 -2.31 115.22 116.32 1s8a n HIS 131 Ca 0.08 0.00 -0.08 0.00 -0.26 0.00 0.00 57.72 57.45 1s8a n HIS 131 Cb 0.31 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.40 1s8a n HIS 131 CO 0.00 0.00 0.00 0.35 0.64 0.00 0.00 176.34 177.33 1s8a h PHE 132 N 0.00 0.22 -0.60 4.41 3.57 -1.59 -3.28 116.94 119.67 1s8a h PHE 132 Ca 0.00 -0.13 0.00 0.00 3.53 0.00 0.00 57.97 61.37 1s8a h PHE 132 Cb 0.00 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 38.72 1s8a h PHE 132 CO 0.00 0.97 0.00 0.09 -2.23 0.00 0.00 178.31 177.14 1s8a n ASN 133 N -3.59 3.73 -4.14 0.41 3.02 -0.98 -4.73 115.26 108.98 1s8a n ASN 133 Ca -0.03 -1.99 -0.10 0.00 -0.03 0.00 0.00 54.58 52.42 1s8a n ASN 133 Cb 0.84 -0.40 -0.10 0.00 -0.61 0.00 0.00 39.78 39.52 1s8a n ASN 133 CO 0.00 0.00 0.00 1.51 -2.62 0.00 0.00 177.26 176.15 1s8a s ASP 134 N -1.14 0.21 0.42 6.41 3.84 -1.24 -4.77 116.67 120.41 1s8a s ASP 134 Ca 0.44 -1.23 -0.25 0.00 -0.00 0.00 0.00 52.55 51.51 1s8a s ASP 134 Cb 0.24 0.35 -0.08 0.00 -1.38 0.00 0.00 42.92 42.05 1s8a s ASP 134 CO 0.32 -0.80 1.19 0.00 -0.00 0.00 0.00 175.17 175.88 1s8a s ALA 135 N -4.08 3.11 -0.12 2.11 0.00 -1.26 -4.22 121.76 117.30 1s8a s ALA 135 Ca 0.29 1.00 -0.18 0.00 0.00 0.00 0.00 51.96 53.07 1s8a s ALA 135 Cb 0.07 -3.40 0.04 0.00 0.00 0.00 0.00 23.12 19.83 1s8a s ALA 135 CO 0.06 -0.63 0.45 0.54 0.00 0.00 0.00 175.76 176.18 1s8a s VAL 136 N -1.43 0.01 -0.12 0.00 0.11 -0.46 -4.92 120.40 113.59 1s8a s VAL 136 Ca 0.59 -0.12 -0.15 0.00 -2.93 0.00 0.00 61.98 59.37 1s8a s VAL 136 Cb -0.31 -0.68 -0.05 0.00 -1.53 0.00 0.00 36.38 33.81 1s8a s VAL 136 CO 0.39 -0.07 0.37 -1.81 -3.33 0.00 0.00 175.10 170.65 1s8a s ASP 137 N -0.32 6.57 0.19 3.54 1.01 -1.26 0.09 116.67 126.49 1s8a s ASP 137 Ca -0.05 0.68 0.11 0.00 0.71 0.00 0.00 52.55 54.00 1s8a s ASP 137 Cb -0.03 -2.23 -0.04 0.00 1.01 0.00 0.00 42.92 41.63 1s8a s ASP 137 CO 0.03 0.10 -0.23 0.27 0.21 0.00 0.00 175.17 175.55 1s8a s ILE 138 N 0.28 2.28 0.05 0.77 -4.36 0.12 -4.95 121.20 115.39 1s8a s ILE 138 Ca 0.21 -2.03 -0.22 0.00 -0.26 0.00 0.00 60.65 58.35 1s8a s ILE 138 Cb -0.14 -2.09 -0.06 0.00 1.25 0.00 0.00 42.46 41.42 1s8a s ILE 138 CO 0.07 -0.16 0.64 -0.76 0.24 0.00 0.00 174.94 174.97 1s8a s LEU 139 N -2.71 4.48 0.10 0.37 1.43 -1.26 -0.99 118.68 120.11 1s8a s LEU 139 Ca 0.20 1.31 0.02 0.00 -1.03 0.00 0.00 54.13 54.64 1s8a s LEU 139 Cb -0.07 -3.02 -0.04 0.00 0.03 0.00 0.00 46.19 43.09 1s8a s LEU 139 CO 0.10 0.16 -0.08 0.27 0.23 0.00 0.00 176.35 177.03 1s8a s ILE 140 N -0.61 0.79 0.41 -0.59 -4.36 0.11 -4.75 121.20 112.19 1s8a s ILE 140 Ca 0.32 -1.87 -0.26 0.00 -0.26 0.00 0.00 60.65 58.58 1s8a s ILE 140 Cb -0.20 -1.61 -0.08 0.00 1.25 0.00 0.00 42.46 41.82 1s8a s ILE 140 CO 0.20 -0.79 1.26 -2.16 0.24 0.00 0.00 174.94 173.69 1s8a s PRO 141 N -3.58 3.98 -0.70 0.37 0.04 -1.26 -0.11 135.00 133.75 1s8a s PRO 141 Ca 0.11 2.05 -0.25 0.00 0.04 0.00 0.00 61.00 62.95 1s8a s PRO 141 Cb 0.03 -2.73 0.05 0.00 0.04 0.00 0.00 34.50 31.89 1s8a s PRO 141 CO -0.03 -0.45 1.14 0.34 0.04 0.00 0.00 177.00 178.04 1s8a s ASP 142 N -0.87 6.18 0.15 6.66 -1.08 -0.52 -4.63 116.67 122.56 1s8a s ASP 142 Ca 0.57 -0.66 -0.15 0.00 -0.52 0.00 0.00 52.55 51.79 1s8a s ASP 142 Cb -0.36 -2.50 0.02 0.00 -1.46 0.00 0.00 42.92 38.63 1s8a s ASP 142 CO 0.46 -1.65 1.75 0.22 0.52 0.00 0.00 175.17 176.46 1s8a h TYR 143 N 9.81 0.63 -0.32 -5.34 3.20 -1.92 -2.06 116.97 120.98 1s8a h TYR 143 Ca -0.28 -0.02 0.07 0.00 3.14 0.00 0.00 58.73 61.64 1s8a h TYR 143 Cb 1.06 -0.20 -0.08 0.00 1.54 0.00 0.00 36.73 39.05 1s8a h TYR 143 CO 1.06 0.49 -0.25 1.96 -1.64 0.00 0.00 178.16 179.77 1s8a h GLN 144 N 0.59 -0.21 -0.38 1.82 4.20 -1.99 0.31 115.11 119.44 1s8a h GLN 144 Ca 0.16 0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.88 1s8a h GLN 144 Cb 0.07 0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.88 1s8a h GLN 144 CO -0.02 -0.14 0.21 0.00 -0.67 0.00 0.00 178.83 178.21 1s8a h ARG 145 N -0.22 0.54 -0.27 1.46 3.08 -1.95 0.69 114.38 117.70 1s8a h ARG 145 Ca 0.16 -0.06 0.05 0.00 0.07 0.00 0.00 59.98 60.20 1s8a h ARG 145 Cb 0.47 -0.11 -0.05 0.00 0.08 0.00 0.00 29.97 30.37 1s8a h ARG 145 CO -0.45 0.43 -0.04 -0.92 -1.07 0.00 0.00 179.97 177.93 1s8a h TYR 146 N 0.49 -0.08 -0.35 3.04 3.20 -0.57 -1.34 116.97 121.35 1s8a h TYR 146 Ca 0.14 0.02 -0.15 0.00 3.14 0.00 0.00 58.73 61.88 1s8a h TYR 146 Cb 0.05 0.08 -0.01 0.00 1.54 0.00 0.00 36.73 38.40 1s8a h TYR 146 CO -0.03 -0.08 -0.35 1.25 -1.64 0.00 0.00 178.16 177.31 1s8a h LEU 147 N 0.04 0.91 -0.40 2.82 5.85 -0.24 -2.68 115.31 121.60 1s8a h LEU 147 Ca 0.13 -0.47 0.04 0.00 0.84 0.00 0.00 57.88 58.42 1s8a h LEU 147 Cb 0.19 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 40.92 1s8a h LEU 147 CO -0.25 1.19 0.17 0.00 -0.34 0.00 0.00 178.44 179.22 1s8a h ALA 148 N 0.75 0.49 -0.11 1.25 0.00 -0.56 -1.65 119.26 119.42 1s8a h ALA 148 Ca 0.06 0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 1s8a h ALA 148 Cb 0.94 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1s8a h ALA 148 CO 0.09 -0.20 -0.20 -0.44 0.00 0.00 0.00 179.25 178.50 1s8a h ASP 149 N 0.36 0.17 0.18 0.00 3.45 -1.26 -2.28 116.42 117.04 1s8a h ASP 149 Ca 0.18 -0.04 -0.07 0.00 0.43 0.00 0.00 57.03 57.53 1s8a h ASP 149 Cb 0.12 -0.05 -0.01 0.00 -0.56 0.00 0.00 39.33 38.84 1s8a h ASP 149 CO -0.15 0.39 -0.26 0.03 -1.57 0.00 0.00 179.24 177.67 1s8a h ARG 150 N 0.17 0.14 -0.02 3.56 2.47 -0.97 -3.52 114.38 116.22 1s8a h ARG 150 Ca 0.03 -0.04 0.00 0.00 -1.26 0.00 0.00 59.98 58.71 1s8a h ARG 150 Cb 0.45 -0.01 0.00 0.00 -1.65 0.00 0.00 29.97 28.76 1s8a h ARG 150 CO 0.03 0.40 0.00 1.28 0.56 0.00 0.00 179.97 182.24