#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s8a n GLU 2 N 0.00 0.00 -4.40 3.17 2.13 -1.26 -5.10 120.64 115.17 1s8a n GLU 2 Ca 0.00 0.00 -0.28 0.00 0.66 0.00 0.00 57.16 57.54 1s8a n GLU 2 Cb 0.00 0.00 -0.12 0.00 0.27 0.00 0.00 31.44 31.59 1s8a n GLU 2 CO 0.00 0.00 0.00 -0.51 -0.41 0.00 0.00 177.13 176.21 1s8a s LEU 3 N 0.00 2.40 0.00 4.31 1.43 -1.26 -0.95 118.68 124.61 1s8a s LEU 3 Ca 0.00 -0.80 0.00 0.00 -1.03 0.00 0.00 54.13 52.30 1s8a s LEU 3 Cb 0.00 -1.22 0.00 0.00 0.03 0.00 0.00 46.19 45.00 1s8a s LEU 3 CO 0.00 0.15 0.00 1.07 0.23 0.00 0.00 176.35 177.80 1s8a n THR 4 N 0.57 0.00 -4.36 5.49 5.66 0.11 -4.65 114.28 117.10 1s8a n THR 4 Ca -0.15 0.00 -0.20 0.00 -3.05 0.00 0.00 64.05 60.65 1s8a n THR 4 Cb 0.54 0.00 -0.13 0.00 -1.55 0.00 0.00 70.33 69.19 1s8a n THR 4 CO 0.00 0.00 0.00 -0.89 -3.05 0.00 0.00 175.07 171.13 1s8a s THR 5 N -0.56 1.04 0.04 1.09 2.01 -1.26 -1.95 115.64 116.05 1s8a s THR 5 Ca 0.00 -0.91 0.04 0.00 0.31 0.00 0.00 61.69 61.13 1s8a s THR 5 Cb 0.00 -0.94 -0.02 0.00 0.01 0.00 0.00 72.50 71.55 1s8a s THR 5 CO 0.00 0.03 -0.11 -0.60 -0.69 0.00 0.00 174.62 173.25 1s8a s ARG 6 N -1.00 0.73 -0.20 4.92 3.52 -0.71 -4.93 118.95 121.27 1s8a s ARG 6 Ca 0.01 -0.73 -0.03 0.00 -0.13 0.00 0.00 55.73 54.85 1s8a s ARG 6 Cb -0.07 -0.66 -0.01 0.00 -1.56 0.00 0.00 34.95 32.64 1s8a s ARG 6 CO 0.01 0.15 -0.05 0.99 -0.81 0.00 0.00 175.30 175.59 1s8a s THR 7 N -1.01 3.41 -0.11 4.11 2.01 -1.26 -0.58 115.64 122.20 1s8a s THR 7 Ca -0.03 -0.49 -0.27 0.00 0.31 0.00 0.00 61.69 61.21 1s8a s THR 7 Cb -0.08 -2.53 -0.02 0.00 0.01 0.00 0.00 72.50 69.88 1s8a s THR 7 CO 0.01 0.44 0.91 -0.76 -0.69 0.00 0.00 174.62 174.53 1s8a s LEU 8 N 1.21 4.24 0.85 4.42 1.43 0.22 -4.90 118.68 126.15 1s8a s LEU 8 Ca 0.02 1.38 -0.10 0.00 -1.03 0.00 0.00 54.13 54.40 1s8a s LEU 8 Cb -0.14 -3.39 0.10 0.00 0.03 0.00 0.00 46.19 42.79 1s8a s LEU 8 CO -0.01 -0.37 1.12 -2.16 0.23 0.00 0.00 176.35 175.15 1s8a s PRO 9 N 1.82 1.59 0.18 1.29 0.04 -1.26 -1.47 135.00 137.19 1s8a s PRO 9 Ca 0.44 1.35 -0.13 0.00 0.04 0.00 0.00 61.00 62.70 1s8a s PRO 9 Cb -0.18 -1.81 0.09 0.00 0.04 0.00 0.00 34.50 32.64 1s8a s PRO 9 CO 0.17 -2.16 1.81 0.00 0.04 0.00 0.00 177.00 176.85 1s8a h ALA 10 N -1.52 0.76 -1.56 8.56 0.00 -1.82 -3.32 119.26 120.35 1s8a h ALA 10 Ca -0.44 -0.08 -0.60 0.00 0.00 0.00 0.00 54.91 53.79 1s8a h ALA 10 Cb 1.25 -0.24 -0.12 0.00 0.00 0.00 0.00 17.79 18.68 1s8a h ALA 10 CO 0.47 0.25 0.75 0.50 0.00 0.00 0.00 179.25 181.22 1s8a s ARG 11 N -5.94 3.17 0.38 0.00 3.52 -1.26 -4.27 118.95 114.56 1s8a s ARG 11 Ca -0.13 -0.71 -0.25 0.00 -0.13 0.00 0.00 55.73 54.52 1s8a s ARG 11 Cb 0.13 -4.29 -0.09 0.00 -1.56 0.00 0.00 34.95 29.14 1s8a s ARG 11 CO 0.77 -1.93 1.04 0.15 -0.81 0.00 0.00 175.30 174.51 1s8a s LYS 12 N 4.55 4.25 -0.45 5.12 -0.14 -1.25 -4.80 119.74 127.02 1s8a s LYS 12 Ca 0.27 1.50 -0.17 0.00 -1.36 0.00 0.00 55.97 56.21 1s8a s LYS 12 Cb -0.13 -2.61 0.04 0.00 -1.68 0.00 0.00 37.83 33.45 1s8a s LYS 12 CO 0.10 -0.06 0.46 -1.01 -0.76 0.00 0.00 175.35 174.08 1s8a s HIS 13 N -1.63 3.16 -0.19 3.18 3.76 -1.26 -1.89 115.29 120.42 1s8a s HIS 13 Ca 0.56 -0.51 -0.07 0.00 -0.15 0.00 0.00 55.06 54.88 1s8a s HIS 13 Cb -0.22 -3.05 -0.04 0.00 1.11 0.00 0.00 32.58 30.38 1s8a s HIS 13 CO 0.28 -0.78 0.07 0.42 -0.85 0.00 0.00 174.74 173.88 1s8a s ILE 14 N 2.13 4.75 -0.19 0.60 1.01 0.26 -0.24 121.20 129.52 1s8a s ILE 14 Ca 0.11 -0.04 -0.09 0.00 0.00 0.00 0.00 60.65 60.62 1s8a s ILE 14 Cb -0.19 -3.15 -0.05 0.00 0.01 0.00 0.00 42.46 39.08 1s8a s ILE 14 CO 0.12 0.44 0.12 0.00 0.00 0.00 0.00 174.94 175.62 1s8a s ALA 15 N 0.54 3.66 -0.20 9.38 0.00 0.16 -0.33 121.76 134.98 1s8a s ALA 15 Ca 0.03 -0.69 -0.01 0.00 0.00 0.00 0.00 51.96 51.29 1s8a s ALA 15 Cb -0.13 -2.09 0.01 0.00 0.00 0.00 0.00 23.12 20.91 1s8a s ALA 15 CO 0.01 0.22 -0.13 -0.51 0.00 0.00 0.00 175.76 175.35 1s8a s LEU 16 N 0.18 2.47 -0.01 0.00 1.43 0.06 -0.85 118.68 121.96 1s8a s LEU 16 Ca 0.08 -0.56 0.00 0.00 -1.03 0.00 0.00 54.13 52.62 1s8a s LEU 16 Cb -0.11 -1.59 0.02 0.00 0.03 0.00 0.00 46.19 44.53 1s8a s LEU 16 CO -0.01 -0.01 0.01 -0.69 0.23 0.00 0.00 176.35 175.88 1s8a s VAL 17 N 1.36 0.04 -0.08 -1.59 1.01 0.12 -3.33 120.40 117.93 1s8a s VAL 17 Ca 0.05 0.08 -0.08 0.00 0.00 0.00 0.00 61.98 62.03 1s8a s VAL 17 Cb -0.14 -0.11 0.02 0.00 0.00 0.00 0.00 36.38 36.16 1s8a s VAL 17 CO -0.09 0.07 0.22 0.00 0.00 0.00 0.00 175.10 175.30 1s8a s ALA 18 N 0.57 -0.54 0.58 5.51 0.00 -1.26 -0.41 121.76 126.20 1s8a s ALA 18 Ca -0.05 0.58 -0.16 0.00 0.00 0.00 0.00 51.96 52.34 1s8a s ALA 18 Cb -0.07 -0.33 -0.05 0.00 0.00 0.00 0.00 23.12 22.67 1s8a s ALA 18 CO -0.01 -0.11 1.04 -1.01 0.00 0.00 0.00 175.76 175.66 1s8a s HIS 19 N 0.01 3.10 0.22 0.00 3.76 -0.51 -4.77 115.29 117.10 1s8a s HIS 19 Ca -0.01 1.50 -0.13 0.00 -0.15 0.00 0.00 55.06 56.27 1s8a s HIS 19 Cb -0.02 -2.96 0.28 0.00 1.11 0.00 0.00 32.58 30.99 1s8a s HIS 19 CO 0.00 -0.94 1.61 -0.44 -0.85 0.00 0.00 174.74 174.12 1s8a h ASP 20 N 0.55 -0.73 0.41 1.40 3.32 -2.01 0.27 116.42 119.63 1s8a h ASP 20 Ca -0.47 0.22 0.00 0.00 0.02 0.00 0.00 57.03 56.80 1s8a h ASP 20 Cb 1.21 0.47 0.00 0.00 0.22 0.00 0.00 39.33 41.23 1s8a h ASP 20 CO 0.58 -0.25 0.00 1.41 -1.72 0.00 0.00 179.24 179.27 1s8a n HIS 21 N -5.48 0.23 0.16 4.55 8.25 -1.26 -2.28 115.22 119.39 1s8a n HIS 21 Ca 0.09 0.10 0.05 0.00 -0.26 0.00 0.00 57.72 57.70 1s8a n HIS 21 Cb 0.37 -0.66 0.09 0.00 1.12 0.00 0.00 29.99 30.91 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 1.96 1.05 -0.69 0.00 1.57 -0.90 -1.88 116.57 117.68 1s8a h LYS 23 Ca 0.00 -0.26 -0.02 0.00 -1.87 0.00 0.00 60.65 58.50 1s8a h LYS 23 Cb 0.56 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.70 1s8a h LYS 23 CO 0.00 0.95 0.36 1.96 -0.57 0.00 0.00 179.45 182.15 1s8a h GLN 24 N 0.98 0.97 -0.28 3.15 4.20 -1.82 0.21 115.11 122.51 1s8a h GLN 24 Ca 0.20 -0.12 0.00 0.00 0.06 0.00 0.00 58.65 58.80 1s8a h GLN 24 Cb 0.38 -0.18 -0.01 0.00 0.30 0.00 0.00 27.48 27.96 1s8a h GLN 24 CO 0.00 0.74 0.18 0.00 -0.67 0.00 0.00 178.83 179.09 1s8a h MET 25 N 0.95 0.37 -0.50 1.46 -0.00 -1.81 -0.57 114.93 114.83 1s8a h MET 25 Ca 0.24 -0.02 -0.06 0.00 -0.00 0.00 0.00 59.70 59.86 1s8a h MET 25 Cb 0.07 -0.08 -0.02 0.00 -0.00 0.00 0.00 31.60 31.56 1s8a h MET 25 CO -0.04 0.24 0.07 1.25 -0.00 0.00 0.00 176.91 178.44 1s8a h LEU 26 N 0.38 0.81 -0.01 -0.10 5.85 -0.86 -1.75 115.31 119.62 1s8a h LEU 26 Ca 0.10 -0.27 0.02 0.00 0.84 0.00 0.00 57.88 58.58 1s8a h LEU 26 Cb -0.04 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 40.75 1s8a h LEU 26 CO -0.03 0.87 -0.13 0.24 -0.34 0.00 0.00 178.44 179.05 1s8a h MET 27 N 0.71 -0.21 -0.14 1.25 2.86 -0.30 0.78 114.93 119.89 1s8a h MET 27 Ca 0.15 0.01 0.03 0.00 -2.06 0.00 0.00 59.70 57.84 1s8a h MET 27 Cb 0.41 0.05 -0.04 0.00 0.06 0.00 0.00 31.60 32.08 1s8a h MET 27 CO 0.01 -0.14 -0.08 0.77 1.06 0.00 0.00 176.91 178.53 1s8a h SER 28 N -0.22 -0.27 -0.44 1.22 0.02 -0.99 -0.83 113.55 112.04 1s8a h SER 28 Ca 0.05 0.06 0.08 0.00 -0.84 0.00 0.00 61.79 61.14 1s8a h SER 28 Cb 0.28 0.15 -0.06 0.00 0.14 0.00 0.00 62.40 62.90 1s8a h SER 28 CO -0.14 -0.11 0.06 -0.25 -1.14 0.00 0.00 176.83 175.25 1s8a h TRP 29 N -0.08 0.09 -0.54 3.45 7.01 -0.89 -1.32 115.95 123.67 1s8a h TRP 29 Ca 0.08 0.03 0.02 0.00 2.11 0.00 0.00 58.89 61.13 1s8a h TRP 29 Cb 0.20 0.03 -0.03 0.00 -2.10 0.00 0.00 29.16 27.26 1s8a h TRP 29 CO -0.22 -0.03 0.34 0.28 -2.79 0.00 0.00 178.44 176.02 1s8a h VAL 30 N 0.18 1.08 -0.53 2.65 2.07 -0.40 -2.60 116.25 118.70 1s8a h VAL 30 Ca 0.22 -0.23 0.00 0.00 0.82 0.00 0.00 66.70 67.51 1s8a h VAL 30 Cb 0.29 0.35 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 1s8a h VAL 30 CO -0.31 0.12 0.34 -0.33 0.02 0.00 0.00 177.57 177.41 1s8a h GLU 31 N 0.67 0.71 0.00 1.57 5.08 -0.28 0.21 114.58 122.54 1s8a h GLU 31 Ca 0.21 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1s8a h GLU 31 Cb -0.01 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.09 1s8a h GLU 31 CO -0.08 0.49 0.00 0.00 -1.00 0.00 0.00 179.01 178.42 1s8a h ARG 32 N 0.72 0.00 0.00 2.33 3.08 -1.08 -2.71 114.38 116.72 1s8a h ARG 32 Ca 0.19 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.24 1s8a h ARG 32 Cb -0.05 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 29.99 1s8a h ARG 32 CO -0.04 0.00 -0.16 0.72 -1.07 0.00 0.00 179.97 179.42 1s8a n HIS 33 N -2.41 0.00 -0.28 3.04 8.25 -0.74 -4.80 115.22 118.27 1s8a n HIS 33 Ca 0.01 -0.96 0.06 0.00 -0.26 0.00 0.00 57.72 56.57 1s8a n HIS 33 Cb 0.19 -0.16 0.21 0.00 1.12 0.00 0.00 29.99 31.35 1s8a n HIS 33 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 1s8a h GLN 34 N 0.18 0.56 -0.37 -0.41 4.15 -0.64 -1.64 115.11 116.93 1s8a h GLN 34 Ca -0.01 -0.03 0.08 0.00 0.77 0.00 0.00 58.65 59.46 1s8a h GLN 34 Cb 1.06 -0.13 -0.08 0.00 0.21 0.00 0.00 27.48 28.55 1s8a h GLN 34 CO 0.00 0.37 -0.19 -1.35 -1.93 0.00 0.00 178.83 175.73 1s8a h PRO 35 N 0.58 -0.12 -0.10 -2.39 0.11 -1.87 -0.97 132.00 127.24 1s8a h PRO 35 Ca 0.44 0.01 -0.14 0.00 0.11 0.00 0.00 66.00 66.42 1s8a h PRO 35 Cb 0.62 0.03 0.01 0.00 0.11 0.00 0.00 31.00 31.76 1s8a h PRO 35 CO -0.36 -0.08 -0.48 1.25 -0.21 0.00 0.00 178.00 178.12 1s8a h LEU 36 N -0.13 0.60 -2.04 2.35 5.85 -1.86 -3.22 115.31 116.86 1s8a h LEU 36 Ca 0.19 -0.64 0.03 0.00 0.84 0.00 0.00 57.88 58.29 1s8a h LEU 36 Cb 0.42 -0.18 -0.00 0.00 0.37 0.00 0.00 40.66 41.27 1s8a h LEU 36 CO -0.46 1.14 0.07 -0.07 -0.34 0.00 0.00 178.44 178.78 1s8a h LEU 37 N 0.10 0.00 -1.41 2.25 3.38 -1.10 -0.53 115.31 117.99 1s8a h LEU 37 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1s8a h LEU 37 Cb 1.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.87 1s8a h LEU 37 CO 0.10 0.00 0.00 -0.33 0.09 0.00 0.00 178.44 178.30 1s8a h GLU 38 N 0.00 0.00 -0.01 1.13 5.08 -1.19 -1.43 114.58 118.16 1s8a h GLU 38 Ca 0.05 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1s8a h GLU 38 Cb 0.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.44 1s8a h GLU 38 CO -0.00 0.00 -0.10 1.04 -1.00 0.00 0.00 179.01 178.95 1s8a n GLN 39 N -2.62 1.21 -4.68 2.33 6.02 -0.21 -4.90 117.38 114.53 1s8a n GLN 39 Ca 0.00 -0.64 -0.30 0.00 -0.01 0.00 0.00 57.00 56.06 1s8a n GLN 39 Cb 0.19 -1.49 -0.09 0.00 1.02 0.00 0.00 30.24 29.87 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 -2.23 2.21 -0.21 1.08 3.76 -0.54 -4.81 115.29 114.54 1s8a s HIS 40 Ca 0.33 -0.81 -0.14 0.00 -0.15 0.00 0.00 55.06 54.29 1s8a s HIS 40 Cb 0.20 -1.69 -0.04 0.00 1.11 0.00 0.00 32.58 32.16 1s8a s HIS 40 CO 0.42 0.34 0.30 0.08 -0.85 0.00 0.00 174.74 175.02 1s8a s VAL 41 N -2.80 5.27 -0.07 -0.90 1.01 -0.79 -5.01 120.40 117.10 1s8a s VAL 41 Ca 0.22 0.50 -0.00 0.00 0.00 0.00 0.00 61.98 62.69 1s8a s VAL 41 Cb 0.06 -3.64 -0.03 0.00 0.00 0.00 0.00 36.38 32.78 1s8a s VAL 41 CO 0.11 0.30 -0.05 -0.76 0.00 0.00 0.00 175.10 174.70 1s8a s LEU 42 N 1.15 3.29 0.17 3.92 1.43 -1.26 -0.57 118.68 126.81 1s8a s LEU 42 Ca 0.14 0.03 0.06 0.00 -1.03 0.00 0.00 54.13 53.33 1s8a s LEU 42 Cb -0.14 -1.73 -0.04 0.00 0.03 0.00 0.00 46.19 44.31 1s8a s LEU 42 CO 0.06 0.37 -0.12 -0.31 0.23 0.00 0.00 176.35 176.58 1s8a s TYR 43 N -0.82 1.46 -0.03 0.29 1.51 0.56 -0.96 117.35 119.36 1s8a s TYR 43 Ca 0.12 -0.66 -0.30 0.00 -1.01 0.00 0.00 57.07 55.22 1s8a s TYR 43 Cb -0.11 -0.71 0.11 0.00 -0.11 0.00 0.00 41.96 41.13 1s8a s TYR 43 CO 0.02 0.20 0.98 0.00 -1.11 0.00 0.00 175.55 175.63 1s8a s ALA 44 N -3.07 -1.87 0.96 3.71 0.00 -0.61 -0.76 121.76 120.11 1s8a s ALA 44 Ca 0.18 1.02 -0.12 0.00 0.00 0.00 0.00 51.96 53.04 1s8a s ALA 44 Cb 0.01 0.33 0.17 0.00 0.00 0.00 0.00 23.12 23.62 1s8a s ALA 44 CO 0.03 -0.72 1.12 0.95 0.00 0.00 0.00 175.76 177.14 1s8a s THR 45 N -2.97 2.00 0.00 0.00 -4.23 -1.21 -0.45 115.64 108.78 1s8a s THR 45 Ca 0.07 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.58 1s8a s THR 45 Cb -0.01 -2.63 0.00 0.00 1.34 0.00 0.00 72.50 71.20 1s8a s THR 45 CO -0.07 -0.00 0.78 0.61 -0.54 0.00 0.00 174.62 175.40 1s8a n GLY 46 N -1.68 -3.27 0.17 3.99 0.00 -0.22 -0.78 105.19 103.39 1s8a n GLY 46 Ca 0.06 0.57 -0.13 0.00 0.00 0.00 0.00 46.02 46.52 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 0.72 -0.09 2.61 2.02 -1.87 -2.79 112.91 113.51 1s8a h THR 47 Ca 0.00 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.22 1s8a h THR 47 Cb 0.00 0.72 -0.05 0.00 -1.74 0.00 0.00 68.15 67.07 1s8a h THR 47 CO 0.00 0.00 -0.26 0.74 0.37 0.00 0.00 175.52 176.37 1s8a h THR 48 N -0.28 0.40 -0.72 3.16 2.02 -1.89 -1.80 112.91 113.80 1s8a h THR 48 Ca 0.00 0.00 0.12 0.00 0.77 0.00 0.00 66.41 67.31 1s8a h THR 48 Cb 0.26 0.40 -0.09 0.00 -1.74 0.00 0.00 68.15 66.98 1s8a h THR 48 CO -0.03 0.00 0.30 1.23 0.37 0.00 0.00 175.52 177.38 1s8a h GLY 49 N -0.35 1.08 0.87 2.16 0.00 -0.87 -1.73 103.07 104.23 1s8a h GLY 49 Ca 0.09 -0.15 -0.08 0.00 0.00 0.00 0.00 47.33 47.18 1s8a h GLY 49 CO -0.29 -0.06 -0.17 3.43 0.00 0.00 0.00 176.54 179.45 1s8a h ASN 50 N 0.46 0.58 -0.45 0.19 2.35 -1.27 -2.19 115.58 115.25 1s8a h ASN 50 Ca 0.38 -0.44 0.05 0.00 -0.55 0.00 0.00 56.30 55.75 1s8a h ASN 50 Cb 0.54 -0.16 -0.05 0.00 0.05 0.00 0.00 38.32 38.70 1s8a h ASN 50 CO -0.36 0.89 0.16 -0.07 -1.65 0.00 0.00 177.43 176.40 1s8a h LEU 51 N 0.26 0.18 0.07 1.61 3.38 -0.80 -0.71 115.31 119.30 1s8a h LEU 51 Ca 0.05 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 1s8a h LEU 51 Cb 0.70 0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.48 1s8a h LEU 51 CO 0.05 0.14 -0.03 0.40 0.09 0.00 0.00 178.44 179.08 1s8a h ILE 52 N 0.34 1.00 -0.82 1.22 2.04 -1.31 -1.76 117.51 118.21 1s8a h ILE 52 Ca 0.21 -0.21 0.04 0.00 1.00 0.00 0.00 64.86 65.90 1s8a h ILE 52 Cb 0.19 1.13 -0.05 0.00 -0.74 0.00 0.00 36.82 37.36 1s8a h ILE 52 CO -0.21 0.05 0.54 -1.28 0.00 0.00 0.00 178.15 177.26 1s8a h SER 53 N -0.18 0.87 1.70 1.72 0.87 -1.12 0.12 113.55 117.53 1s8a h SER 53 Ca -0.01 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 1s8a h SER 53 Cb 0.16 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 61.92 1s8a h SER 53 CO 0.02 0.60 0.00 0.03 -0.53 0.00 0.00 176.83 176.94 1s8a h ARG 54 N 1.01 0.00 0.00 2.24 -0.00 -0.98 -0.20 114.38 116.45 1s8a h ARG 54 Ca 0.33 0.00 -0.24 0.00 -0.50 0.00 0.00 59.98 59.57 1s8a h ARG 54 Cb 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 29.97 29.98 1s8a h ARG 54 CO -0.10 0.00 -2.13 0.00 0.00 0.00 0.00 179.97 177.75 1s8a n ALA 55 N -2.08 1.92 -0.01 0.04 0.00 -0.54 -4.61 120.51 115.23 1s8a n ALA 55 Ca 0.03 -0.99 0.02 0.00 0.00 0.00 0.00 53.44 52.50 1s8a n ALA 55 Cb 0.46 -0.47 -0.05 0.00 0.00 0.00 0.00 19.45 19.40 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 -2.65 0.11 -0.75 0.00 -2.24 0.30 -5.01 114.28 104.04 1s8a n THR 56 Ca -0.21 -0.17 0.00 0.00 -2.27 0.00 0.00 64.05 61.39 1s8a n THR 56 Cb 0.95 0.04 0.00 0.00 -2.10 0.00 0.00 70.33 69.22 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 2.27 0.69 3.84 3.38 0.00 -0.09 -5.04 105.19 110.24 1s8a n GLY 57 Ca -0.03 0.00 -0.32 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 -0.25 3.93 -0.34 1.61 1.00 -1.26 -5.01 119.30 118.99 1s8a s MET 58 Ca 0.00 0.94 -0.29 0.00 0.00 0.00 0.00 55.69 56.34 1s8a s MET 58 Cb 0.00 -2.13 0.02 0.00 0.00 0.00 0.00 34.83 32.71 1s8a s MET 58 CO 0.00 -0.29 1.12 0.54 0.00 0.00 0.00 175.02 176.39 1s8a s ASN 59 N -3.14 6.85 -0.10 3.03 4.22 -1.26 -4.53 114.94 120.00 1s8a s ASN 59 Ca 0.59 0.98 0.02 0.00 -2.14 0.00 0.00 52.86 52.31 1s8a s ASN 59 Cb -0.10 -2.54 0.01 0.00 1.28 0.00 0.00 41.25 39.90 1s8a s ASN 59 CO 0.33 -0.97 -0.18 -0.69 -2.04 0.00 0.00 177.10 173.55 1s8a s VAL 60 N 3.89 1.63 -0.72 3.54 1.01 -1.26 -4.30 120.40 124.19 1s8a s VAL 60 Ca 0.47 -0.74 -0.26 0.00 0.00 0.00 0.00 61.98 61.45 1s8a s VAL 60 Cb -0.12 -1.46 0.04 0.00 0.00 0.00 0.00 36.38 34.84 1s8a s VAL 60 CO 0.19 0.47 1.23 0.20 0.00 0.00 0.00 175.10 177.18 1s8a s ASN 61 N 0.76 6.17 0.07 3.32 0.02 -0.13 -4.94 114.94 120.20 1s8a s ASN 61 Ca -0.11 -0.52 -0.25 0.00 -1.02 0.00 0.00 52.86 50.97 1s8a s ASN 61 Cb -0.16 -2.54 -0.06 0.00 0.02 0.00 0.00 41.25 38.52 1s8a s ASN 61 CO 0.02 -1.76 0.75 0.00 0.02 0.00 0.00 177.10 176.13 1s8a s ALA 62 N 5.44 3.40 0.00 0.60 0.00 -1.26 -1.57 121.76 128.36 1s8a s ALA 62 Ca 0.33 0.27 0.00 0.00 0.00 0.00 0.00 51.96 52.57 1s8a s ALA 62 Cb -0.09 -2.96 0.00 0.00 0.00 0.00 0.00 23.12 20.06 1s8a s ALA 62 CO 0.15 0.12 0.00 -1.33 0.00 0.00 0.00 175.76 174.70 1s8a n MET 63 N 2.54 2.12 -1.20 0.00 0.00 0.40 -4.92 117.12 116.07 1s8a n MET 63 Ca -0.04 0.00 -0.30 0.00 0.00 0.00 0.00 57.70 57.37 1s8a n MET 63 Cb 0.50 0.00 0.13 0.00 0.00 0.00 0.00 33.22 33.85 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 2.34 0.54 4.03 1.43 -1.26 -1.40 118.68 124.35 1s8a s LEU 64 Ca 0.00 1.53 -0.19 0.00 -1.03 0.00 0.00 54.13 54.44 1s8a s LEU 64 Cb 0.00 -3.97 -0.06 0.00 0.03 0.00 0.00 46.19 42.19 1s8a s LEU 64 CO 0.00 -2.59 1.10 -0.55 0.23 0.00 0.00 176.35 174.54 1s8a s SER 65 N -3.41 5.84 0.14 2.29 0.15 -1.26 -1.06 113.70 116.40 1s8a s SER 65 Ca 0.63 2.06 -0.28 0.00 0.70 0.00 0.00 55.95 59.06 1s8a s SER 65 Cb -0.18 -2.57 -0.03 0.00 -1.71 0.00 0.00 66.02 61.53 1s8a s SER 65 CO 0.57 -1.13 1.57 1.23 1.20 0.00 0.00 173.24 176.68 1s8a h GLY 66 N 1.13 -0.67 1.68 9.45 0.00 -1.92 0.40 103.07 113.15 1s8a h GLY 66 Ca -0.49 0.57 0.03 0.00 0.00 0.00 0.00 47.33 47.43 1s8a h GLY 66 CO 0.57 -0.19 0.13 -2.55 0.00 0.00 0.00 176.54 174.51 1s8a h PRO 67 N -0.39 0.00 -0.17 4.80 0.11 -1.96 -1.56 132.00 132.83 1s8a h PRO 67 Ca 0.11 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.22 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 -0.53 0.00 0.00 -1.33 -0.21 0.00 0.00 178.00 175.93 1s8a n MET 68 N -3.67 2.00 0.00 1.05 2.81 -0.30 -4.90 117.12 114.10 1s8a n MET 68 Ca -0.00 -1.48 0.00 0.00 -1.81 0.00 0.00 57.70 54.40 1s8a n MET 68 Cb 0.23 -1.45 0.00 0.00 -0.71 0.00 0.00 33.22 31.29 1s8a n MET 68 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1s8a n GLY 69 N 1.26 1.17 0.36 3.03 0.00 -0.59 -4.86 105.19 105.57 1s8a n GLY 69 Ca 0.17 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.28 1s8a n GLY 69 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1s8a h GLY 70 N 0.00 0.99 1.05 -0.02 0.00 -0.97 -1.80 103.07 102.33 1s8a h GLY 70 Ca 0.00 -0.29 -0.07 0.00 0.00 0.00 0.00 47.33 46.98 1s8a h GLY 70 CO 0.00 0.17 0.17 -0.55 0.00 0.00 0.00 176.54 176.34 1s8a h ASP 71 N 0.70 1.04 0.18 0.19 3.45 -1.80 -1.58 116.42 118.60 1s8a h ASP 71 Ca 0.35 -0.23 -0.12 0.00 0.43 0.00 0.00 57.03 57.46 1s8a h ASP 71 Cb 0.44 -0.27 -0.01 0.00 -0.56 0.00 0.00 39.33 38.93 1s8a h ASP 71 CO -0.13 1.00 -0.44 1.56 -1.57 0.00 0.00 179.24 179.66 1s8a h GLN 72 N 1.03 0.32 -0.39 3.56 4.20 -1.70 0.71 115.11 122.84 1s8a h GLN 72 Ca 0.22 -0.17 -0.03 0.00 0.06 0.00 0.00 58.65 58.73 1s8a h GLN 72 Cb 0.36 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.13 1s8a h GLN 72 CO 0.00 0.71 0.12 1.96 -0.67 0.00 0.00 178.83 180.95 1s8a h GLN 73 N 0.27 0.61 -0.28 1.46 4.20 -0.99 0.73 115.11 121.11 1s8a h GLN 73 Ca 0.02 -0.13 -0.01 0.00 0.06 0.00 0.00 58.65 58.59 1s8a h GLN 73 Cb 0.89 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.57 1s8a h GLN 73 CO 0.07 0.62 0.15 0.28 -0.67 0.00 0.00 178.83 179.28 1s8a h VAL 74 N 0.49 1.13 -0.78 -0.54 2.07 -0.92 -1.64 116.25 116.06 1s8a h VAL 74 Ca 0.13 -0.35 0.05 0.00 0.82 0.00 0.00 66.70 67.34 1s8a h VAL 74 Cb 0.27 0.86 -0.05 0.00 -1.52 0.00 0.00 31.29 30.85 1s8a h VAL 74 CO -0.00 0.13 0.51 1.23 0.02 0.00 0.00 177.57 179.46 1s8a h GLY 75 N 0.33 1.08 0.87 2.17 0.00 -0.60 -0.71 103.07 106.21 1s8a h GLY 75 Ca 0.10 -0.36 -0.03 0.00 0.00 0.00 0.00 47.33 47.04 1s8a h GLY 75 CO -0.01 0.28 0.05 0.00 0.00 0.00 0.00 176.54 176.86 1s8a h ALA 76 N 1.56 0.33 -0.50 3.60 0.00 -0.38 -1.23 119.26 122.64 1s8a h ALA 76 Ca 0.33 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 1s8a h ALA 76 Cb 0.15 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1s8a h ALA 76 CO -0.11 -0.00 0.24 -0.07 0.00 0.00 0.00 179.25 179.31 1s8a h LEU 77 N 0.22 0.62 -0.12 0.00 3.38 -0.61 -0.99 115.31 117.80 1s8a h LEU 77 Ca 0.08 -0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1s8a h LEU 77 Cb 0.30 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.89 1s8a h LEU 77 CO 0.00 0.53 -0.02 0.40 0.09 0.00 0.00 178.44 179.44 1s8a h ILE 78 N 0.70 1.27 0.00 1.22 2.04 -0.86 0.15 117.51 122.03 1s8a h ILE 78 Ca 0.18 -0.90 -0.02 0.00 1.00 0.00 0.00 64.86 65.11 1s8a h ILE 78 Cb 0.07 1.63 -0.00 0.00 -0.74 0.00 0.00 36.82 37.77 1s8a h ILE 78 CO -0.02 0.26 -0.09 0.77 0.00 0.00 0.00 178.15 179.07 1s8a h SER 79 N -0.07 0.00 -0.14 1.72 4.64 -0.83 -0.00 113.55 118.88 1s8a h SER 79 Ca 0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 1s8a h SER 79 Cb 0.41 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.50 1s8a h SER 79 CO 0.01 0.09 0.00 -0.62 -0.87 0.00 0.00 176.83 175.44 1s8a n GLU 80 N -4.13 1.50 -1.86 4.77 1.02 -0.41 -4.91 120.64 116.62 1s8a n GLU 80 Ca -0.03 -0.76 -0.13 0.00 -0.02 0.00 0.00 57.16 56.23 1s8a n GLU 80 Cb 0.17 -1.32 -0.03 0.00 -0.02 0.00 0.00 31.44 30.24 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 0.99 0.51 0.52 0.62 0.00 -0.01 -4.90 105.19 102.91 1s8a n GLY 81 Ca 0.14 -0.39 0.10 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.40 1.49 -4.71 1.61 5.02 0.48 -4.86 118.16 114.78 1s8a n LYS 82 Ca -0.14 -1.08 -0.30 0.00 -2.02 0.00 0.00 58.31 54.77 1s8a n LYS 82 Cb 0.53 -1.41 -0.17 0.00 -0.02 0.00 0.00 35.03 33.96 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 -2.19 1.78 -0.16 -0.18 -1.09 -1.20 -4.80 121.20 113.37 1s8a s ILE 83 Ca 0.18 -0.83 0.17 0.00 -2.23 0.00 0.00 60.65 57.94 1s8a s ILE 83 Cb 0.17 -1.59 -0.24 0.00 -1.58 0.00 0.00 42.46 39.22 1s8a s ILE 83 CO 0.47 0.50 0.12 0.47 -1.23 0.00 0.00 174.94 175.27 1s8a n ASP 84 N 3.97 0.43 -3.94 3.58 8.00 0.66 -4.77 116.55 124.48 1s8a n ASP 84 Ca -0.20 0.00 -0.14 0.00 0.71 0.00 0.00 54.79 55.17 1s8a n ASP 84 Cb 0.52 1.11 -0.14 0.00 -0.02 0.00 0.00 41.12 42.59 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 -2.60 0.25 -0.13 2.53 1.01 -0.91 -3.88 120.40 116.68 1s8a s VAL 85 Ca -0.09 -0.26 0.01 0.00 0.00 0.00 0.00 61.98 61.65 1s8a s VAL 85 Cb 0.07 -0.24 0.02 0.00 0.00 0.00 0.00 36.38 36.22 1s8a s VAL 85 CO 0.77 -0.01 -0.16 -0.22 0.00 0.00 0.00 175.10 175.48 1s8a s LEU 86 N -0.29 1.80 -0.37 3.92 2.96 -0.50 -0.66 118.68 125.54 1s8a s LEU 86 Ca -0.01 -0.49 -0.03 0.00 -0.22 0.00 0.00 54.13 53.38 1s8a s LEU 86 Cb -0.02 -1.20 0.09 0.00 0.50 0.00 0.00 46.19 45.55 1s8a s LEU 86 CO -0.00 0.00 0.14 -0.63 -1.32 0.00 0.00 176.35 174.54 1s8a s ILE 87 N 1.14 3.27 -0.42 6.68 -1.09 -0.03 -1.07 121.20 129.69 1s8a s ILE 87 Ca -0.02 -1.79 0.04 0.00 -2.23 0.00 0.00 60.65 56.64 1s8a s ILE 87 Cb -0.14 -3.11 0.11 0.00 -1.58 0.00 0.00 42.46 37.74 1s8a s ILE 87 CO -0.05 -0.49 0.15 0.12 -1.23 0.00 0.00 174.94 173.43 1s8a s PHE 88 N 1.20 3.27 -1.12 3.97 5.99 -0.17 -0.71 117.98 130.41 1s8a s PHE 88 Ca 0.04 -2.95 -0.17 0.00 0.00 0.00 0.00 56.93 53.85 1s8a s PHE 88 Cb -0.22 -2.73 0.13 0.00 0.00 0.00 0.00 43.02 40.20 1s8a s PHE 88 CO -0.03 -0.85 1.40 -0.06 -0.00 0.00 0.00 175.22 175.68 1s8a s PHE 89 N 0.43 3.17 0.40 10.12 2.99 0.45 -4.28 117.98 131.27 1s8a s PHE 89 Ca 0.14 -1.71 -0.12 0.00 0.00 0.00 0.00 56.93 55.24 1s8a s PHE 89 Cb -0.22 -4.42 -0.07 0.00 0.00 0.00 0.00 43.02 38.31 1s8a s PHE 89 CO -0.05 -1.55 0.80 1.67 -0.00 0.00 0.00 175.22 176.09 1s8a s TRP 90 N 2.68 3.45 -0.44 0.36 1.48 -1.26 -1.42 118.94 123.78 1s8a s TRP 90 Ca 0.42 1.14 -0.25 0.00 -1.06 0.00 0.00 56.10 56.35 1s8a s TRP 90 Cb -0.02 -2.51 0.02 0.00 -1.16 0.00 0.00 33.47 29.80 1s8a s TRP 90 CO -0.02 -0.10 0.90 0.34 -4.06 0.00 0.00 176.95 174.00 1s8a s ASP 91 N -2.96 6.52 0.00 -2.66 -1.08 -1.26 -4.90 116.67 110.32 1s8a s ASP 91 Ca 0.53 0.17 0.31 0.00 -0.52 0.00 0.00 52.55 53.04 1s8a s ASP 91 Cb -0.10 -2.44 1.59 0.00 -1.46 0.00 0.00 42.92 40.51 1s8a s ASP 91 CO 0.28 -0.99 2.07 -0.81 0.52 0.00 0.00 175.17 176.24 1s8a n PRO 92 N 7.01 0.83 -0.05 4.34 -0.04 -1.26 -3.60 135.00 142.23 1s8a n PRO 92 Ca 0.06 -0.12 0.02 0.00 -0.04 0.00 0.00 63.50 63.41 1s8a n PRO 92 Cb 0.48 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.49 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 -0.98 2.26 -3.78 1.53 4.77 -1.26 -5.00 117.00 114.54 1s8a n LEU 93 Ca 0.19 -2.08 -0.14 0.00 -0.03 0.00 0.00 56.01 53.95 1s8a n LEU 93 Cb 0.20 -0.09 -0.15 0.00 -2.33 0.00 0.00 43.42 41.06 1s8a n LEU 93 CO 0.20 0.57 -0.29 0.20 -1.33 0.00 0.00 177.39 176.74 1s8a s ASN 94 N -1.13 -0.02 0.09 -1.43 0.01 -1.24 -5.13 114.94 106.09 1s8a s ASN 94 Ca 0.08 0.15 -0.30 0.00 -0.71 0.00 0.00 52.86 52.08 1s8a s ASN 94 Cb 0.05 0.07 -0.06 0.00 0.41 0.00 0.00 41.25 41.72 1s8a s ASN 94 CO 0.04 -0.11 1.10 0.00 -1.51 0.00 0.00 177.10 176.62 1s8a s ALA 95 N 0.88 3.32 0.06 0.60 0.00 -1.26 -4.84 121.76 120.52 1s8a s ALA 95 Ca -0.07 0.75 0.09 0.00 0.00 0.00 0.00 51.96 52.73 1s8a s ALA 95 Cb -0.10 -3.38 -0.03 0.00 0.00 0.00 0.00 23.12 19.62 1s8a s ALA 95 CO -0.03 -0.28 -0.26 0.54 0.00 0.00 0.00 175.76 175.73 1s8a s VAL 96 N 0.53 2.08 0.29 0.00 0.11 -1.26 -5.04 120.40 117.10 1s8a s VAL 96 Ca 0.53 -1.41 0.01 0.00 -2.93 0.00 0.00 61.98 58.18 1s8a s VAL 96 Cb -0.27 -1.79 0.10 0.00 -1.53 0.00 0.00 36.38 32.89 1s8a s VAL 96 CO 0.31 0.30 1.77 1.55 -3.33 0.00 0.00 175.10 175.70 1s8a h PRO 97 N 4.67 0.59 -1.45 1.54 0.13 -2.03 -2.81 132.00 132.64 1s8a h PRO 97 Ca -0.46 -0.18 -0.20 0.00 -0.87 0.00 0.00 66.00 64.29 1s8a h PRO 97 Cb 1.15 -0.06 -0.09 0.00 0.13 0.00 0.00 31.00 32.13 1s8a h PRO 97 CO 0.43 0.70 0.25 0.00 -0.23 0.00 0.00 178.00 179.15 1s8a n GLN 98 N -4.19 1.48 -0.29 0.86 0.00 -1.26 -4.43 117.38 109.55 1s8a n GLN 98 Ca 0.01 -1.00 -0.03 0.00 0.00 0.00 0.00 57.00 55.98 1s8a n GLN 98 Cb 0.33 -1.39 0.13 0.00 0.00 0.00 0.00 30.24 29.31 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 0.97 1.04 -0.44 2.61 -0.00 -1.93 -1.73 116.42 116.93 1s8a h ASP 99 Ca 0.19 -0.09 -0.04 0.00 -0.00 0.00 0.00 57.03 57.09 1s8a h ASP 99 Cb 1.16 -0.26 -0.02 0.00 -0.00 0.00 0.00 39.33 40.21 1s8a h ASP 99 CO 0.45 0.84 0.15 1.55 -0.00 0.00 0.00 179.24 182.23 1s8a h PRO 100 N 1.16 0.74 -0.75 0.28 0.13 -1.88 -1.02 132.00 130.67 1s8a h PRO 100 Ca 0.29 -0.13 -0.06 0.00 -0.87 0.00 0.00 66.00 65.23 1s8a h PRO 100 Cb 0.03 -0.12 -0.03 0.00 0.13 0.00 0.00 31.00 31.01 1s8a h PRO 100 CO -0.05 0.65 0.23 -0.44 -0.23 0.00 0.00 178.00 178.16 1s8a h ASP 101 N 0.73 1.10 0.17 1.44 5.19 -1.75 0.84 116.42 124.14 1s8a h ASP 101 Ca 0.17 -0.21 -0.01 0.00 -0.62 0.00 0.00 57.03 56.36 1s8a h ASP 101 Cb 0.22 -0.29 0.00 0.00 0.18 0.00 0.00 39.33 39.45 1s8a h ASP 101 CO -0.01 1.02 -0.08 0.58 -3.12 0.00 0.00 179.24 177.63 1s8a h VAL 102 N 1.12 0.88 -0.55 -1.35 2.07 -0.65 -0.83 116.25 116.94 1s8a h VAL 102 Ca 0.24 -0.20 0.00 0.00 0.82 0.00 0.00 66.70 67.56 1s8a h VAL 102 Cb 0.32 1.01 -0.03 0.00 -1.52 0.00 0.00 31.29 31.07 1s8a h VAL 102 CO -0.01 0.05 0.35 0.11 0.02 0.00 0.00 177.57 178.09 1s8a h LYS 103 N -0.32 0.73 -0.69 1.57 6.56 -1.05 -2.05 116.57 121.31 1s8a h LYS 103 Ca -0.02 -0.05 -0.01 0.00 -1.06 0.00 0.00 60.65 59.51 1s8a h LYS 103 Cb 0.25 -0.16 -0.03 0.00 -0.57 0.00 0.00 32.23 31.72 1s8a h LYS 103 CO 0.04 0.50 0.40 0.00 -2.06 0.00 0.00 179.45 178.33 1s8a h ALA 104 N 1.18 0.89 -0.60 3.86 0.00 -0.72 -0.22 119.26 123.65 1s8a h ALA 104 Ca 0.20 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1s8a h ALA 104 Cb -0.06 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.43 1s8a h ALA 104 CO -0.04 0.38 0.29 1.25 0.00 0.00 0.00 179.25 181.13 1s8a h LEU 105 N 0.95 0.79 -0.84 0.00 5.85 -0.79 -1.83 115.31 119.44 1s8a h LEU 105 Ca 0.25 -0.13 -0.12 0.00 0.84 0.00 0.00 57.88 58.72 1s8a h LEU 105 Cb 0.01 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 40.82 1s8a h LEU 105 CO -0.04 0.69 -0.45 -0.07 -0.34 0.00 0.00 178.44 178.23 1s8a h LEU 106 N 0.83 0.31 -0.35 2.25 3.38 -1.12 -2.31 115.31 118.30 1s8a h LEU 106 Ca 0.21 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 1s8a h LEU 106 Cb 0.11 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 1s8a h LEU 106 CO -0.03 0.72 0.14 -0.09 0.09 0.00 0.00 178.44 179.28 1s8a h ARG 107 N 0.23 0.52 -0.65 1.13 2.43 -0.58 -1.61 114.38 115.86 1s8a h ARG 107 Ca 0.02 -0.09 -0.06 0.00 -0.81 0.00 0.00 59.98 59.03 1s8a h ARG 107 Cb 0.89 -0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.33 1s8a h ARG 107 CO 0.07 0.50 0.17 -0.07 -1.51 0.00 0.00 179.97 179.13 1s8a h LEU 108 N 0.42 0.97 -1.53 3.80 3.38 -1.19 -0.53 115.31 120.63 1s8a h LEU 108 Ca 0.12 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1s8a h LEU 108 Cb 0.18 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1s8a h LEU 108 CO -0.01 0.95 0.26 0.00 0.09 0.00 0.00 178.44 179.72 1s8a h ALA 109 N 1.06 1.65 -0.02 1.53 0.00 -1.27 0.14 119.26 122.36 1s8a h ALA 109 Ca 0.20 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 1s8a h ALA 109 Cb 0.35 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1s8a h ALA 109 CO 0.00 0.31 -0.05 1.15 0.00 0.00 0.00 179.25 180.66 1s8a h THR 110 N 0.58 1.45 -0.02 0.00 2.02 -0.73 -2.87 112.91 113.35 1s8a h THR 110 Ca 0.15 -1.41 0.03 0.00 0.77 0.00 0.00 66.41 65.95 1s8a h THR 110 Cb -0.02 2.34 -0.04 0.00 -1.74 0.00 0.00 68.15 68.70 1s8a h THR 110 CO -0.03 0.38 -0.18 0.58 0.37 0.00 0.00 175.52 176.64 1s8a h VAL 111 N -0.48 0.57 0.00 3.16 2.07 -0.59 -2.23 116.25 118.75 1s8a h VAL 111 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1s8a h VAL 111 Cb 0.64 0.57 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 1s8a h VAL 111 CO 0.01 0.00 0.00 0.79 0.02 0.00 0.00 177.57 178.39 1s8a n TRP 112 N -5.31 0.00 -3.96 1.57 7.02 0.46 -4.63 117.44 112.59 1s8a n TRP 112 Ca -0.05 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.08 1s8a n TRP 112 Cb 0.23 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.12 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 -0.56 -3.03 -4.66 -0.99 5.15 -0.84 -4.85 115.26 105.48 1s8a n ASN 113 Ca 0.02 -1.15 -0.23 0.00 -0.60 0.00 0.00 54.58 52.62 1s8a n ASN 113 Cb 0.01 -2.50 -0.07 0.00 -0.53 0.00 0.00 39.78 36.70 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 3.56 0.14 -1.44 -4.36 -1.12 -4.83 121.20 109.44 1s8a s ILE 114 Ca 0.32 -1.81 -0.31 0.00 -0.26 0.00 0.00 60.65 58.59 1s8a s ILE 114 Cb -0.15 -2.89 -0.10 0.00 1.25 0.00 0.00 42.46 40.57 1s8a s ILE 114 CO 0.92 -0.34 1.66 -2.84 0.24 0.00 0.00 174.94 174.58 1s8a s PRO 115 N -3.60 4.18 -0.06 0.37 0.02 -1.25 -4.85 135.00 129.81 1s8a s PRO 115 Ca 0.31 2.44 0.00 0.00 0.02 0.00 0.00 61.00 63.77 1s8a s PRO 115 Cb -0.07 -3.33 0.02 0.00 0.02 0.00 0.00 34.50 31.14 1s8a s PRO 115 CO 0.20 -0.71 -0.05 0.08 -0.33 0.00 0.00 177.00 176.20 1s8a s VAL 116 N 1.81 0.64 -0.13 3.83 1.01 -1.26 -1.40 120.40 124.89 1s8a s VAL 116 Ca 0.74 -0.13 0.01 0.00 0.00 0.00 0.00 61.98 62.59 1s8a s VAL 116 Cb -0.44 -0.69 -0.01 0.00 0.00 0.00 0.00 36.38 35.24 1s8a s VAL 116 CO 0.32 0.27 -0.16 0.00 0.00 0.00 0.00 175.10 175.54 1s8a s ALA 117 N 1.26 2.50 -1.57 5.51 0.00 -0.23 -4.97 121.76 124.25 1s8a s ALA 117 Ca -0.05 -0.96 0.15 0.00 0.00 0.00 0.00 51.96 51.09 1s8a s ALA 117 Cb -0.14 -1.15 0.05 0.00 0.00 0.00 0.00 23.12 21.89 1s8a s ALA 117 CO -0.02 0.15 0.88 0.25 0.00 0.00 0.00 175.76 177.02 1s8a n THR 118 N 3.72 0.00 -3.96 0.00 -2.24 -1.26 -1.00 114.28 109.55 1s8a n THR 118 Ca -0.19 -0.42 -0.09 0.00 -2.27 0.00 0.00 64.05 61.08 1s8a n THR 118 Cb 0.52 1.24 -0.05 0.00 -2.10 0.00 0.00 70.33 69.94 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 -1.49 -0.09 0.22 3.42 2.20 -1.26 -4.43 114.94 113.51 1s8a s ASN 119 Ca 0.14 -0.87 -0.08 0.00 -0.94 0.00 0.00 52.86 51.12 1s8a s ASN 119 Cb 0.12 0.55 0.26 0.00 -2.00 0.00 0.00 41.25 40.18 1s8a s ASN 119 CO 0.27 -1.07 1.85 0.58 -2.94 0.00 0.00 177.10 175.79 1s8a h VAL 120 N 2.31 1.06 -0.38 3.54 2.07 -1.98 -1.33 116.25 121.54 1s8a h VAL 120 Ca -0.28 -0.31 0.00 0.00 0.82 0.00 0.00 66.70 66.94 1s8a h VAL 120 Cb 1.25 0.08 -0.02 0.00 -1.52 0.00 0.00 31.29 31.08 1s8a h VAL 120 CO 0.38 0.16 0.25 0.00 0.02 0.00 0.00 177.57 178.39 1s8a h ALA 121 N 1.36 0.49 -0.28 1.67 0.00 -1.99 0.15 119.26 120.65 1s8a h ALA 121 Ca 0.33 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 55.09 1s8a h ALA 121 Cb 0.10 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1s8a h ALA 121 CO -0.15 -0.06 -0.32 1.15 0.00 0.00 0.00 179.25 179.88 1s8a h THR 122 N 0.52 1.28 -0.29 0.00 2.02 -1.92 -1.95 112.91 112.57 1s8a h THR 122 Ca 0.14 -1.44 -0.03 0.00 0.77 0.00 0.00 66.41 65.85 1s8a h THR 122 Cb -0.06 1.42 -0.01 0.00 -1.74 0.00 0.00 68.15 67.76 1s8a h THR 122 CO -0.03 0.46 0.05 0.00 0.37 0.00 0.00 175.52 176.37 1s8a h ALA 123 N 1.14 0.39 -0.15 6.16 0.00 -0.82 -1.93 119.26 124.04 1s8a h ALA 123 Ca 0.06 -0.19 0.02 0.00 0.00 0.00 0.00 54.91 54.79 1s8a h ALA 123 Cb 0.81 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1s8a h ALA 123 CO 0.07 0.08 0.05 -0.44 0.00 0.00 0.00 179.25 179.00 1s8a h ASP 124 N 0.30 0.04 -0.86 0.00 5.19 -0.55 -1.18 116.42 119.37 1s8a h ASP 124 Ca 0.09 0.02 0.01 0.00 -0.62 0.00 0.00 57.03 56.52 1s8a h ASP 124 Cb 0.34 0.01 -0.04 0.00 0.18 0.00 0.00 39.33 39.82 1s8a h ASP 124 CO 0.01 0.05 0.57 -0.26 -3.12 0.00 0.00 179.24 176.48 1s8a h PHE 125 N 0.12 1.08 -0.13 4.55 -1.00 -1.28 -1.70 116.94 118.57 1s8a h PHE 125 Ca 0.07 0.02 -0.04 0.00 2.81 0.00 0.00 57.97 60.83 1s8a h PHE 125 Cb 0.04 -0.36 -0.00 0.00 3.61 0.00 0.00 35.95 39.24 1s8a h PHE 125 CO -0.11 0.68 -0.06 0.82 -1.61 0.00 0.00 178.31 178.02 1s8a h ILE 126 N 1.16 1.32 0.00 -0.55 2.04 -1.04 -2.95 117.51 117.49 1s8a h ILE 126 Ca 0.31 -1.09 -0.01 0.00 1.00 0.00 0.00 64.86 65.07 1s8a h ILE 126 Cb -0.13 1.77 -0.00 0.00 -0.74 0.00 0.00 36.82 37.71 1s8a h ILE 126 CO -0.07 0.32 -0.06 -0.29 0.00 0.00 0.00 178.15 178.05 1s8a h ILE 127 N -0.07 0.14 -0.02 -0.67 2.10 -1.06 -2.58 117.51 115.35 1s8a h ILE 127 Ca 0.03 -0.70 0.00 0.00 1.08 0.00 0.00 64.86 65.27 1s8a h ILE 127 Cb 0.53 1.61 0.00 0.00 -1.09 0.00 0.00 36.82 37.86 1s8a h ILE 127 CO 0.02 0.06 -0.01 0.00 -1.08 0.00 0.00 178.15 177.14 1s8a n GLN 128 N -3.17 1.77 -2.32 2.19 6.02 -0.65 -4.91 117.38 116.31 1s8a n GLN 128 Ca 0.01 -1.14 -0.40 0.00 -0.01 0.00 0.00 57.00 55.45 1s8a n GLN 128 Cb 0.35 -1.48 -0.03 0.00 1.02 0.00 0.00 30.24 30.10 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 -2.01 7.04 0.00 1.08 0.15 -0.98 -4.99 113.70 113.98 1s8a s SER 129 Ca 0.36 2.45 0.00 0.00 0.70 0.00 0.00 55.95 59.45 1s8a s SER 129 Cb 0.21 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.88 1s8a s SER 129 CO 0.33 -0.32 0.65 -0.81 1.20 0.00 0.00 173.24 174.30 1s8a n PRO 130 N 0.99 0.00 -0.21 5.44 -0.04 -1.26 -2.41 135.00 137.51 1s8a n PRO 130 Ca -0.01 0.50 0.00 0.00 -0.04 0.00 0.00 63.50 63.96 1s8a n PRO 130 Cb 0.44 -1.15 0.00 0.00 -0.04 0.00 0.00 33.50 32.74 1s8a n PRO 130 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1s8a n HIS 131 N -1.42 0.00 0.17 0.54 8.25 -1.26 -3.40 115.22 118.11 1s8a n HIS 131 Ca 0.00 -0.50 0.05 0.00 -0.26 0.00 0.00 57.72 57.01 1s8a n HIS 131 Cb 0.00 -0.33 0.15 0.00 1.12 0.00 0.00 29.99 30.93 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 1.79 0.00 -0.45 4.41 3.57 -1.80 -2.82 116.94 121.63 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 0.59 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.33 1s8a h PHE 132 CO 0.24 0.38 0.00 0.09 -2.23 0.00 0.00 178.31 176.78 1s8a n ASN 133 N -3.26 3.97 -4.70 0.41 3.02 -1.22 -4.79 115.26 108.70 1s8a n ASN 133 Ca 0.02 -2.46 -0.26 0.00 -0.03 0.00 0.00 54.58 51.84 1s8a n ASN 133 Cb 0.63 -0.46 -0.09 0.00 -0.61 0.00 0.00 39.78 39.25 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 -1.21 4.20 -0.01 6.41 -0.00 -1.06 -4.64 116.67 120.35 1s8a s ASP 134 Ca 0.40 -1.22 -0.27 0.00 -0.00 0.00 0.00 52.55 51.46 1s8a s ASP 134 Cb 0.27 -0.39 -0.04 0.00 -0.00 0.00 0.00 42.92 42.76 1s8a s ASP 134 CO 0.18 -0.53 0.84 0.00 -0.00 0.00 0.00 175.17 175.65 1s8a s ALA 135 N -2.66 3.26 -0.01 5.23 0.00 -1.26 -3.82 121.76 122.50 1s8a s ALA 135 Ca 0.37 0.34 0.03 0.00 0.00 0.00 0.00 51.96 52.70 1s8a s ALA 135 Cb 0.06 -3.13 -0.00 0.00 0.00 0.00 0.00 23.12 20.04 1s8a s ALA 135 CO 0.20 -0.12 -0.09 0.08 0.00 0.00 0.00 175.76 175.83 1s8a s VAL 136 N 0.71 0.71 -0.02 0.00 1.01 -0.54 -4.94 120.40 117.32 1s8a s VAL 136 Ca 0.44 -0.36 -0.17 0.00 0.00 0.00 0.00 61.98 61.89 1s8a s VAL 136 Cb -0.20 -0.61 -0.05 0.00 0.00 0.00 0.00 36.38 35.52 1s8a s VAL 136 CO 0.23 0.21 0.47 -1.81 0.00 0.00 0.00 175.10 174.20 1s8a s ASP 137 N -0.06 6.83 0.13 3.32 1.11 -1.26 0.71 116.67 127.44 1s8a s ASP 137 Ca 0.01 0.98 0.07 0.00 0.18 0.00 0.00 52.55 53.79 1s8a s ASP 137 Cb -0.05 -2.29 -0.04 0.00 1.07 0.00 0.00 42.92 41.61 1s8a s ASP 137 CO -0.00 0.20 -0.17 0.27 1.18 0.00 0.00 175.17 176.65 1s8a s ILE 138 N -0.49 1.53 0.03 0.77 -4.36 0.25 -4.96 121.20 113.97 1s8a s ILE 138 Ca 0.26 -1.70 -0.24 0.00 -0.26 0.00 0.00 60.65 58.71 1s8a s ILE 138 Cb -0.17 -1.58 -0.05 0.00 1.25 0.00 0.00 42.46 41.90 1s8a s ILE 138 CO 0.14 -0.29 0.72 -0.76 0.24 0.00 0.00 174.94 174.99 1s8a s LEU 139 N -2.33 4.43 0.03 0.37 2.01 -1.26 -1.74 118.68 120.18 1s8a s LEU 139 Ca 0.09 1.37 0.00 0.00 0.01 0.00 0.00 54.13 55.60 1s8a s LEU 139 Cb -0.07 -3.15 -0.02 0.00 0.01 0.00 0.00 46.19 42.96 1s8a s LEU 139 CO 0.04 0.02 -0.04 0.27 1.01 0.00 0.00 176.35 177.66 1s8a s ILE 140 N -0.02 0.20 0.48 -0.59 -4.36 -0.82 -4.63 121.20 111.46 1s8a s ILE 140 Ca 0.37 -1.08 -0.24 0.00 -0.26 0.00 0.00 60.65 59.44 1s8a s ILE 140 Cb -0.20 -0.51 -0.07 0.00 1.25 0.00 0.00 42.46 42.93 1s8a s ILE 140 CO 0.21 -0.56 1.33 -2.16 0.24 0.00 0.00 174.94 174.00 1s8a s PRO 141 N -1.86 3.55 -0.85 0.37 0.04 -1.26 0.08 135.00 135.08 1s8a s PRO 141 Ca -0.11 2.17 -0.24 0.00 0.04 0.00 0.00 61.00 62.86 1s8a s PRO 141 Cb -0.07 -2.48 0.05 0.00 0.04 0.00 0.00 34.50 32.04 1s8a s PRO 141 CO -0.02 -0.84 1.28 0.34 0.04 0.00 0.00 177.00 177.79 1s8a s ASP 142 N -0.89 6.33 0.38 6.66 -1.08 -0.12 -4.54 116.67 123.41 1s8a s ASP 142 Ca 0.65 -1.05 0.07 0.00 -0.52 0.00 0.00 52.55 51.69 1s8a s ASP 142 Cb -0.38 -2.53 0.79 0.00 -1.46 0.00 0.00 42.92 39.34 1s8a s ASP 142 CO 0.47 -1.58 2.00 0.22 0.52 0.00 0.00 175.17 176.80 1s8a h TYR 143 N 9.75 0.66 0.44 -5.34 3.20 -1.91 -1.66 116.97 122.11 1s8a h TYR 143 Ca -0.07 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.80 1s8a h TYR 143 Cb 1.04 -0.22 -0.01 0.00 1.54 0.00 0.00 36.73 39.08 1s8a h TYR 143 CO 1.16 0.38 -0.28 1.96 -1.64 0.00 0.00 178.16 179.73 1s8a h GLN 144 N 0.68 -0.67 -0.51 1.82 1.08 -1.98 0.18 115.11 115.70 1s8a h GLN 144 Ca 0.25 0.05 -0.03 0.00 -1.45 0.00 0.00 58.65 57.47 1s8a h GLN 144 Cb 0.14 0.15 -0.02 0.00 -0.05 0.00 0.00 27.48 27.70 1s8a h GLN 144 CO -0.07 -0.45 0.21 0.00 -0.95 0.00 0.00 178.83 177.57 1s8a h ARG 145 N -0.70 0.73 0.77 1.46 2.47 -1.90 -0.12 114.38 117.09 1s8a h ARG 145 Ca -0.05 -0.10 -0.04 0.00 -1.26 0.00 0.00 59.98 58.53 1s8a h ARG 145 Cb 0.58 -0.13 0.01 0.00 -1.65 0.00 0.00 29.97 28.77 1s8a h ARG 145 CO 0.04 0.60 -0.37 -0.92 0.56 0.00 0.00 179.97 179.88 1s8a h TYR 146 N 0.73 -0.96 -0.59 3.04 3.20 -0.90 -1.24 116.97 120.25 1s8a h TYR 146 Ca 0.18 -0.02 -0.02 0.00 3.14 0.00 0.00 58.73 62.00 1s8a h TYR 146 Cb 0.14 0.32 -0.03 0.00 1.54 0.00 0.00 36.73 38.70 1s8a h TYR 146 CO 0.01 -0.58 0.30 1.25 -1.64 0.00 0.00 178.16 177.50 1s8a h LEU 147 N -1.13 0.76 -0.42 2.82 5.85 -0.54 -2.03 115.31 120.64 1s8a h LEU 147 Ca -0.11 -0.12 0.07 0.00 0.84 0.00 0.00 57.88 58.57 1s8a h LEU 147 Cb 0.81 -0.20 -0.06 0.00 0.37 0.00 0.00 40.66 41.58 1s8a h LEU 147 CO 0.17 0.67 0.03 0.00 -0.34 0.00 0.00 178.44 178.97 1s8a h ALA 148 N 1.13 0.41 -0.16 1.25 0.00 -1.01 -0.18 119.26 120.70 1s8a h ALA 148 Ca 0.20 0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 1s8a h ALA 148 Cb 0.10 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 1s8a h ALA 148 CO -0.03 -0.37 0.04 -0.44 0.00 0.00 0.00 179.25 178.46 1s8a h ASP 149 N 0.14 0.20 -0.54 0.00 3.45 -0.83 -1.98 116.42 116.86 1s8a h ASP 149 Ca 0.20 -0.01 -0.10 0.00 0.43 0.00 0.00 57.03 57.55 1s8a h ASP 149 Cb 0.28 -0.05 -0.02 0.00 -0.56 0.00 0.00 39.33 38.98 1s8a h ASP 149 CO -0.32 0.21 -0.04 0.03 -1.57 0.00 0.00 179.24 177.55 1s8a h ARG 150 N 0.23 1.01 -0.89 3.56 2.47 -0.35 -3.00 114.38 117.41 1s8a h ARG 150 Ca 0.06 -0.33 -0.10 0.00 -1.26 0.00 0.00 59.98 58.34 1s8a h ARG 150 Cb 0.08 -0.08 -0.06 0.00 -1.65 0.00 0.00 29.97 28.26 1s8a h ARG 150 CO -0.00 1.02 0.13 1.28 0.56 0.00 0.00 179.97 182.96 1s8a n LEU 151 N -4.17 3.90 0.00 3.04 4.77 -0.57 -5.11 117.00 118.86 1s8a n LEU 151 Ca 0.02 -2.01 0.04 0.00 -0.03 0.00 0.00 56.01 54.03 1s8a n LEU 151 Cb 0.36 -0.62 0.24 0.00 -2.33 0.00 0.00 43.42 41.08 1s8a n LEU 151 CO 0.44 0.57 0.47 0.29 -1.33 0.00 0.00 177.39 177.83