#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s89 s GLU 2 N 0.00 4.37 0.01 3.17 0.41 -1.26 -5.01 118.70 120.39 1s89 s GLU 2 Ca 0.00 0.94 0.03 0.00 -0.41 0.00 0.00 54.97 55.52 1s89 s GLU 2 Cb 0.00 -3.51 -0.04 0.00 -1.78 0.00 0.00 34.13 28.80 1s89 s GLU 2 CO 0.00 -0.13 -0.03 -0.51 -0.49 0.00 0.00 175.26 174.10 1s89 s LEU 3 N 1.46 3.33 0.00 1.80 1.43 -1.26 0.68 118.68 126.12 1s89 s LEU 3 Ca 0.38 -0.10 0.00 0.00 -1.03 0.00 0.00 54.13 53.38 1s89 s LEU 3 Cb -0.17 -1.93 0.00 0.00 0.03 0.00 0.00 46.19 44.12 1s89 s LEU 3 CO 0.16 0.27 0.00 1.07 0.23 0.00 0.00 176.35 178.08 1s89 n THR 4 N 1.39 0.00 -4.12 5.49 5.66 0.22 -4.69 114.28 118.24 1s89 n THR 4 Ca -0.15 0.00 -0.09 0.00 -3.05 0.00 0.00 64.05 60.76 1s89 n THR 4 Cb 0.53 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.20 1s89 n THR 4 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1s89 s THR 5 N 0.55 0.43 0.03 1.09 -4.23 -1.26 -1.67 115.64 110.58 1s89 s THR 5 Ca 0.00 -1.78 -0.07 0.00 -1.18 0.00 0.00 61.69 58.66 1s89 s THR 5 Cb 0.00 -1.48 -0.00 0.00 1.34 0.00 0.00 72.50 72.36 1s89 s THR 5 CO 0.00 -0.89 0.12 -0.60 -0.54 0.00 0.00 174.62 172.71 1s89 s ARG 6 N -3.64 0.56 -0.22 3.99 3.52 -0.72 -4.89 118.95 117.55 1s89 s ARG 6 Ca 0.07 -0.60 -0.02 0.00 -0.13 0.00 0.00 55.73 55.04 1s89 s ARG 6 Cb 0.05 0.23 0.01 0.00 -1.56 0.00 0.00 34.95 33.67 1s89 s ARG 6 CO -0.07 -0.14 -0.08 0.99 -0.81 0.00 0.00 175.30 175.19 1s89 s THR 7 N -2.13 2.97 0.12 4.11 2.01 -1.26 -0.77 115.64 120.69 1s89 s THR 7 Ca -0.09 -0.71 -0.30 0.00 0.31 0.00 0.00 61.69 60.90 1s89 s THR 7 Cb -0.04 -2.37 -0.07 0.00 0.01 0.00 0.00 72.50 70.03 1s89 s THR 7 CO -0.02 0.40 1.21 -0.76 -0.69 0.00 0.00 174.62 174.76 1s89 s LEU 8 N 1.40 4.41 0.74 4.42 1.43 0.90 -4.85 118.68 127.12 1s89 s LEU 8 Ca 0.04 2.13 -0.13 0.00 -1.03 0.00 0.00 54.13 55.15 1s89 s LEU 8 Cb -0.14 -3.59 0.04 0.00 0.03 0.00 0.00 46.19 42.53 1s89 s LEU 8 CO -0.06 -0.43 1.11 -2.16 0.23 0.00 0.00 176.35 175.05 1s89 s PRO 9 N 0.46 2.33 0.29 1.29 0.04 -1.26 -1.83 135.00 136.32 1s89 s PRO 9 Ca 0.56 1.35 0.00 0.00 0.04 0.00 0.00 61.00 62.95 1s89 s PRO 9 Cb -0.31 -1.89 0.52 0.00 0.04 0.00 0.00 34.50 32.85 1s89 s PRO 9 CO 0.33 -1.61 1.87 0.00 0.04 0.00 0.00 177.00 177.63 1s89 h ALA 10 N -0.68 1.50 -1.77 8.56 0.00 -1.83 -3.30 119.26 121.74 1s89 h ALA 10 Ca -0.45 -0.01 -0.66 0.00 0.00 0.00 0.00 54.91 53.79 1s89 h ALA 10 Cb 1.25 -0.25 -0.17 0.00 0.00 0.00 0.00 17.79 18.62 1s89 h ALA 10 CO 0.51 0.31 0.37 0.50 0.00 0.00 0.00 179.25 180.95 1s89 s ARG 11 N -5.95 3.10 0.49 0.00 3.52 -1.26 -4.35 118.95 114.50 1s89 s ARG 11 Ca -0.12 -1.08 -0.20 0.00 -0.13 0.00 0.00 55.73 54.21 1s89 s ARG 11 Cb 0.21 -4.27 -0.08 0.00 -1.56 0.00 0.00 34.95 29.25 1s89 s ARG 11 CO 0.81 -1.70 1.03 0.15 -0.81 0.00 0.00 175.30 174.78 1s89 s LYS 12 N 3.43 3.80 -0.43 5.12 -0.14 -1.24 -4.82 119.74 125.45 1s89 s LYS 12 Ca 0.18 1.32 -0.13 0.00 -1.36 0.00 0.00 55.97 55.97 1s89 s LYS 12 Cb -0.19 -2.10 0.05 0.00 -1.68 0.00 0.00 37.83 33.91 1s89 s LYS 12 CO 0.08 -0.43 0.32 -1.01 -0.76 0.00 0.00 175.35 173.54 1s89 s HIS 13 N -2.05 3.26 -0.21 3.18 3.76 -1.26 -1.52 115.29 120.45 1s89 s HIS 13 Ca 0.66 -0.97 -0.09 0.00 -0.15 0.00 0.00 55.06 54.51 1s89 s HIS 13 Cb -0.16 -2.87 -0.05 0.00 1.11 0.00 0.00 32.58 30.62 1s89 s HIS 13 CO 0.21 -0.73 0.12 0.42 -0.85 0.00 0.00 174.74 173.90 1s89 s ILE 14 N 1.59 5.18 -0.19 0.60 1.01 0.76 -0.22 121.20 129.93 1s89 s ILE 14 Ca 0.04 0.11 -0.09 0.00 0.00 0.00 0.00 60.65 60.71 1s89 s ILE 14 Cb -0.22 -3.37 -0.04 0.00 0.01 0.00 0.00 42.46 38.84 1s89 s ILE 14 CO 0.07 0.42 0.10 0.00 0.00 0.00 0.00 174.94 175.52 1s89 s ALA 15 N 0.57 3.53 -0.18 9.38 0.00 0.19 -0.16 121.76 135.09 1s89 s ALA 15 Ca 0.06 -0.74 -0.00 0.00 0.00 0.00 0.00 51.96 51.28 1s89 s ALA 15 Cb -0.12 -2.05 0.01 0.00 0.00 0.00 0.00 23.12 20.95 1s89 s ALA 15 CO 0.00 0.13 -0.15 -0.51 0.00 0.00 0.00 175.76 175.23 1s89 s LEU 16 N 0.44 2.42 -0.00 0.00 1.43 0.36 -0.70 118.68 122.62 1s89 s LEU 16 Ca 0.05 -0.53 0.00 0.00 -1.03 0.00 0.00 54.13 52.63 1s89 s LEU 16 Cb -0.12 -1.56 0.00 0.00 0.03 0.00 0.00 46.19 44.54 1s89 s LEU 16 CO -0.00 0.03 -0.00 -0.69 0.23 0.00 0.00 176.35 175.91 1s89 s VAL 17 N 1.15 0.05 -0.12 -1.59 1.01 0.56 -3.43 120.40 118.03 1s89 s VAL 17 Ca 0.01 -0.00 -0.14 0.00 0.00 0.00 0.00 61.98 61.85 1s89 s VAL 17 Cb -0.14 -0.06 0.04 0.00 0.00 0.00 0.00 36.38 36.21 1s89 s VAL 17 CO -0.06 0.03 0.37 0.00 0.00 0.00 0.00 175.10 175.44 1s89 s ALA 18 N 0.12 -0.92 0.39 5.51 0.00 -1.26 -0.72 121.76 124.88 1s89 s ALA 18 Ca -0.01 0.96 -0.18 0.00 0.00 0.00 0.00 51.96 52.73 1s89 s ALA 18 Cb -0.02 -0.51 -0.10 0.00 0.00 0.00 0.00 23.12 22.49 1s89 s ALA 18 CO -0.00 -0.19 0.86 -1.01 0.00 0.00 0.00 175.76 175.42 1s89 s HIS 19 N -0.03 3.34 0.29 0.00 3.76 -0.65 -4.76 115.29 117.23 1s89 s HIS 19 Ca -0.02 1.44 0.04 0.00 -0.15 0.00 0.00 55.06 56.37 1s89 s HIS 19 Cb -0.03 -2.71 0.76 0.00 1.11 0.00 0.00 32.58 31.71 1s89 s HIS 19 CO 0.01 -0.04 1.40 -0.25 -0.85 0.00 0.00 174.74 175.02 1s89 n ASP 20 N -0.57 -0.04 0.00 1.40 8.00 -1.26 0.12 116.55 124.19 1s89 n ASP 20 Ca 0.05 1.52 0.09 0.00 0.71 0.00 0.00 54.79 57.16 1s89 n ASP 20 Cb 0.54 -0.58 0.45 0.00 -0.02 0.00 0.00 41.12 41.51 1s89 n ASP 20 CO 0.00 0.00 0.00 1.41 -0.39 0.00 0.00 177.20 178.22 1s89 n HIS 21 N -5.27 0.00 0.20 1.24 8.25 -1.26 -2.71 115.22 115.68 1s89 n HIS 21 Ca 0.23 0.00 0.02 0.00 -0.26 0.00 0.00 57.72 57.71 1s89 n HIS 21 Cb 0.76 -0.32 -0.01 0.00 1.12 0.00 0.00 29.99 31.54 1s89 n HIS 21 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s89 h LYS 23 N 0.40 0.45 -0.73 0.00 1.57 -1.17 0.11 116.57 117.19 1s89 h LYS 23 Ca 0.00 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.75 1s89 h LYS 23 Cb 0.14 -0.10 -0.04 0.00 0.08 0.00 0.00 32.23 32.32 1s89 h LYS 23 CO 0.00 0.30 0.43 1.96 -0.57 0.00 0.00 179.45 181.57 1s89 h GLN 24 N 0.46 0.99 -0.54 3.15 1.08 -1.84 0.98 115.11 119.38 1s89 h GLN 24 Ca 0.27 -0.09 -0.10 0.00 -1.45 0.00 0.00 58.65 57.28 1s89 h GLN 24 Cb 0.26 -0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 27.47 1s89 h GLN 24 CO -0.24 0.70 -0.06 0.00 -0.95 0.00 0.00 178.83 178.28 1s89 h MET 25 N 1.01 0.97 -0.25 1.46 -0.00 -1.48 -1.98 114.93 114.66 1s89 h MET 25 Ca 0.26 -0.32 -0.18 0.00 -0.00 0.00 0.00 59.70 59.46 1s89 h MET 25 Cb -0.03 -0.08 0.00 0.00 -0.00 0.00 0.00 31.60 31.49 1s89 h MET 25 CO -0.05 0.99 -0.54 1.25 -0.00 0.00 0.00 176.91 178.57 1s89 h LEU 26 N 0.88 0.90 -0.34 -0.10 5.85 -0.19 -2.10 115.31 120.21 1s89 h LEU 26 Ca 0.15 -0.55 0.02 0.00 0.84 0.00 0.00 57.88 58.33 1s89 h LEU 26 Cb 0.60 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 1s89 h LEU 26 CO 0.04 1.29 0.19 0.24 -0.34 0.00 0.00 178.44 179.86 1s89 h MET 27 N 0.56 0.38 -0.77 1.25 2.86 -0.75 0.19 114.93 118.65 1s89 h MET 27 Ca 0.00 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1s89 h MET 27 Cb 1.15 -0.09 -0.04 0.00 0.06 0.00 0.00 31.60 32.68 1s89 h MET 27 CO 0.12 0.25 0.48 1.03 1.06 0.00 0.00 176.91 179.86 1s89 h SER 28 N 0.40 0.91 -0.54 1.22 0.87 -1.35 -0.66 113.55 114.40 1s89 h SER 28 Ca 0.14 -0.05 -0.09 0.00 -1.23 0.00 0.00 61.79 60.56 1s89 h SER 28 Cb 0.01 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 61.72 1s89 h SER 28 CO -0.07 0.69 -0.01 -0.25 -0.53 0.00 0.00 176.83 176.65 1s89 h TRP 29 N 1.05 1.05 0.17 2.24 7.01 -0.77 -2.07 115.95 124.64 1s89 h TRP 29 Ca 0.28 -0.19 -0.01 0.00 2.11 0.00 0.00 58.89 61.08 1s89 h TRP 29 Cb -0.07 -0.27 0.00 0.00 -2.10 0.00 0.00 29.16 26.72 1s89 h TRP 29 CO -0.01 0.96 -0.08 0.28 -2.79 0.00 0.00 178.44 176.80 1s89 h VAL 30 N 0.83 0.89 -0.32 2.65 2.07 -0.10 -2.70 116.25 119.58 1s89 h VAL 30 Ca 0.15 -0.27 -0.02 0.00 0.82 0.00 0.00 66.70 67.38 1s89 h VAL 30 Cb 0.55 1.05 -0.02 0.00 -1.52 0.00 0.00 31.29 31.36 1s89 h VAL 30 CO 0.03 0.06 0.10 -0.33 0.02 0.00 0.00 177.57 177.45 1s89 h GLU 31 N -0.36 0.46 0.00 1.57 5.08 -1.14 0.25 114.58 120.43 1s89 h GLU 31 Ca -0.02 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.25 1s89 h GLU 31 Cb 0.28 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.44 1s89 h GLU 31 CO 0.04 0.41 -0.09 -0.09 -1.00 0.00 0.00 179.01 178.27 1s89 h ARG 32 N 0.46 0.00 0.00 2.33 2.43 -1.19 -2.95 114.38 115.46 1s89 h ARG 32 Ca 0.11 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.28 1s89 h ARG 32 Cb 0.15 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.70 1s89 h ARG 32 CO -0.01 0.09 -0.04 0.72 -1.51 0.00 0.00 179.97 179.23 1s89 n HIS 33 N -3.41 0.00 -0.31 2.20 8.25 -0.55 -4.84 115.22 116.57 1s89 n HIS 33 Ca -0.01 -0.63 0.14 0.00 -0.26 0.00 0.00 57.72 56.95 1s89 n HIS 33 Cb 0.26 -0.09 0.32 0.00 1.12 0.00 0.00 29.99 31.60 1s89 n HIS 33 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 1s89 h GLN 34 N 0.00 0.37 -0.98 -0.41 4.15 -0.38 -0.58 115.11 117.29 1s89 h GLN 34 Ca 0.00 -0.02 0.10 0.00 0.77 0.00 0.00 58.65 59.50 1s89 h GLN 34 Cb 0.82 -0.08 -0.08 0.00 0.21 0.00 0.00 27.48 28.35 1s89 h GLN 34 CO 0.00 0.25 0.62 -1.35 -1.93 0.00 0.00 178.83 176.41 1s89 h PRO 35 N 0.38 1.00 0.03 -2.39 0.11 -1.87 0.93 132.00 130.19 1s89 h PRO 35 Ca 0.57 -0.06 -0.07 0.00 0.11 0.00 0.00 66.00 66.55 1s89 h PRO 35 Cb 1.11 -0.23 0.01 0.00 0.11 0.00 0.00 31.00 32.00 1s89 h PRO 35 CO -0.54 0.66 -0.31 1.25 -0.21 0.00 0.00 178.00 178.85 1s89 h LEU 36 N 1.03 0.21 -2.12 2.35 5.85 -1.54 -3.29 115.31 117.81 1s89 h LEU 36 Ca 0.46 -0.88 0.05 0.00 0.84 0.00 0.00 57.88 58.35 1s89 h LEU 36 Cb 0.37 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 1s89 h LEU 36 CO -0.23 1.07 0.13 -0.07 -0.34 0.00 0.00 178.44 179.00 1s89 h LEU 37 N -0.61 0.00 -2.43 2.25 3.38 -1.03 -1.04 115.31 115.82 1s89 h LEU 37 Ca -0.05 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.92 1s89 h LEU 37 Cb 1.15 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.90 1s89 h LEU 37 CO 0.06 0.00 -0.01 -0.08 0.09 0.00 0.00 178.44 178.50 1s89 h GLU 38 N 0.00 0.00 -0.07 1.13 4.81 -0.88 -0.88 114.58 118.69 1s89 h GLU 38 Ca 0.08 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 1s89 h GLU 38 Cb 0.34 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.72 1s89 h GLU 38 CO -0.00 0.01 0.00 1.04 -0.73 0.00 0.00 179.01 179.33 1s89 n GLN 39 N -3.85 1.64 -4.73 1.92 6.02 -0.39 -4.92 117.38 113.07 1s89 n GLN 39 Ca -0.03 -0.95 -0.32 0.00 -0.01 0.00 0.00 57.00 55.69 1s89 n GLN 39 Cb 0.09 -1.44 -0.08 0.00 1.02 0.00 0.00 30.24 29.82 1s89 n GLN 39 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 1s89 s HIS 40 N -1.92 1.97 -0.29 1.08 3.76 -0.33 -4.83 115.29 114.72 1s89 s HIS 40 Ca 0.36 -0.91 -0.11 0.00 -0.15 0.00 0.00 55.06 54.25 1s89 s HIS 40 Cb 0.19 -1.63 -0.03 0.00 1.11 0.00 0.00 32.58 32.22 1s89 s HIS 40 CO 0.31 0.26 0.17 0.08 -0.85 0.00 0.00 174.74 174.71 1s89 s VAL 41 N -2.86 4.99 -0.13 -0.90 1.01 -0.57 -5.01 120.40 116.92 1s89 s VAL 41 Ca 0.11 -0.10 -0.07 0.00 0.00 0.00 0.00 61.98 61.92 1s89 s VAL 41 Cb 0.03 -3.45 -0.04 0.00 0.00 0.00 0.00 36.38 32.92 1s89 s VAL 41 CO 0.06 0.17 0.14 -0.76 0.00 0.00 0.00 175.10 174.70 1s89 s LEU 42 N 1.70 4.37 0.14 3.92 1.43 -1.26 -0.17 118.68 128.80 1s89 s LEU 42 Ca 0.06 0.44 0.05 0.00 -1.03 0.00 0.00 54.13 53.65 1s89 s LEU 42 Cb -0.16 -2.07 -0.04 0.00 0.03 0.00 0.00 46.19 43.94 1s89 s LEU 42 CO 0.09 0.38 -0.11 -0.31 0.23 0.00 0.00 176.35 176.62 1s89 s TYR 43 N -0.86 1.31 0.02 0.29 1.51 0.77 -1.19 117.35 119.20 1s89 s TYR 43 Ca 0.14 -0.68 -0.29 0.00 -1.01 0.00 0.00 57.07 55.23 1s89 s TYR 43 Cb -0.12 -0.67 0.10 0.00 -0.11 0.00 0.00 41.96 41.16 1s89 s TYR 43 CO 0.03 0.12 1.03 0.00 -1.11 0.00 0.00 175.55 175.62 1s89 s ALA 44 N -2.93 -1.87 0.63 3.71 0.00 -0.89 -0.49 121.76 119.91 1s89 s ALA 44 Ca 0.14 0.73 -0.12 0.00 0.00 0.00 0.00 51.96 52.71 1s89 s ALA 44 Cb -0.00 0.41 -0.03 0.00 0.00 0.00 0.00 23.12 23.50 1s89 s ALA 44 CO 0.02 -0.86 1.04 0.95 0.00 0.00 0.00 175.76 176.90 1s89 s THR 45 N -2.95 4.35 0.00 0.00 -4.23 -1.22 0.49 115.64 112.07 1s89 s THR 45 Ca 0.10 0.86 0.00 0.00 -1.18 0.00 0.00 61.69 61.46 1s89 s THR 45 Cb -0.00 -3.63 0.00 0.00 1.34 0.00 0.00 72.50 70.21 1s89 s THR 45 CO -0.04 -0.90 0.37 0.61 -0.54 0.00 0.00 174.62 174.12 1s89 n GLY 46 N -2.10 -1.90 0.25 3.99 0.00 -0.19 -0.44 105.19 104.80 1s89 n GLY 46 Ca 0.07 0.39 -0.12 0.00 0.00 0.00 0.00 46.02 46.36 1s89 n GLY 46 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1s89 h THR 47 N 0.00 0.52 -0.50 2.61 2.02 -1.87 -1.97 112.91 113.72 1s89 h THR 47 Ca 0.00 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.27 1s89 h THR 47 Cb 0.00 0.52 -0.07 0.00 -1.74 0.00 0.00 68.15 66.86 1s89 h THR 47 CO 0.00 0.00 0.10 0.74 0.37 0.00 0.00 175.52 176.73 1s89 h THR 48 N -0.39 0.72 0.40 3.16 2.02 -1.84 -0.69 112.91 116.30 1s89 h THR 48 Ca 0.03 -0.08 -0.02 0.00 0.77 0.00 0.00 66.41 67.11 1s89 h THR 48 Cb 0.42 0.46 0.00 0.00 -1.74 0.00 0.00 68.15 67.29 1s89 h THR 48 CO -0.13 0.04 -0.20 1.23 0.37 0.00 0.00 175.52 176.84 1s89 h GLY 49 N 0.24 -0.57 0.93 2.16 0.00 -0.50 -1.78 103.07 103.56 1s89 h GLY 49 Ca 0.25 0.21 0.02 0.00 0.00 0.00 0.00 47.33 47.82 1s89 h GLY 49 CO -0.33 -0.21 0.54 3.43 0.00 0.00 0.00 176.54 179.97 1s89 h ASN 50 N -0.55 0.91 -0.87 0.19 2.35 -1.15 -1.47 115.58 114.99 1s89 h ASN 50 Ca -0.05 -0.01 -0.01 0.00 -0.55 0.00 0.00 56.30 55.67 1s89 h ASN 50 Cb 0.42 -0.21 -0.04 0.00 0.05 0.00 0.00 38.32 38.53 1s89 h ASN 50 CO 0.09 0.64 0.51 -0.07 -1.65 0.00 0.00 177.43 176.95 1s89 h LEU 51 N 1.07 1.06 0.63 1.61 3.38 -1.00 -0.20 115.31 121.87 1s89 h LEU 51 Ca 0.32 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 58.18 1s89 h LEU 51 Cb -0.05 -0.27 0.01 0.00 0.09 0.00 0.00 40.66 40.43 1s89 h LEU 51 CO -0.09 0.83 -0.30 0.40 0.09 0.00 0.00 178.44 179.37 1s89 h ILE 52 N 1.21 0.03 -0.54 1.22 2.04 -0.67 -3.23 117.51 117.58 1s89 h ILE 52 Ca 0.31 -0.38 0.08 0.00 1.00 0.00 0.00 64.86 65.87 1s89 h ILE 52 Cb -0.02 0.05 -0.06 0.00 -0.74 0.00 0.00 36.82 36.05 1s89 h ILE 52 CO -0.06 0.01 0.19 0.77 0.00 0.00 0.00 178.15 179.06 1s89 h SER 53 N -1.21 0.19 -0.38 1.72 4.64 -1.32 -1.51 113.55 115.66 1s89 h SER 53 Ca -0.09 0.07 -0.69 0.00 -0.47 0.00 0.00 61.79 60.61 1s89 h SER 53 Cb 0.66 0.05 -0.06 0.00 -0.31 0.00 0.00 62.40 62.75 1s89 h SER 53 CO 0.14 0.13 2.69 -1.14 -0.87 0.00 0.00 176.83 177.78 1s89 n ARG 54 N -5.01 2.96 0.00 4.77 0.63 -0.09 0.18 116.66 120.10 1s89 n ARG 54 Ca 0.06 -2.88 0.00 0.00 -0.92 0.00 0.00 57.85 54.11 1s89 n ARG 54 Cb 0.23 -3.38 0.00 0.00 0.45 0.00 0.00 32.46 29.76 1s89 n ARG 54 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1s89 n ALA 55 N 7.26 0.00 0.00 5.13 0.00 -1.01 -4.71 120.51 127.18 1s89 n ALA 55 Ca 0.51 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.95 1s89 n ALA 55 Cb 0.42 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.87 1s89 n ALA 55 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1s89 n THR 56 N 0.00 0.00 -1.09 0.00 -2.24 -0.60 -5.01 114.28 105.34 1s89 n THR 56 Ca 0.00 -0.17 -0.03 0.00 -2.27 0.00 0.00 64.05 61.58 1s89 n THR 56 Cb 0.00 0.66 -0.01 0.00 -2.10 0.00 0.00 70.33 68.88 1s89 n THR 56 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1s89 n GLY 57 N 1.46 0.54 3.84 3.38 0.00 0.13 -5.00 105.19 109.54 1s89 n GLY 57 Ca 0.00 -0.18 -0.32 0.00 0.00 0.00 0.00 46.02 45.52 1s89 n GLY 57 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1s89 s MET 58 N -1.54 3.99 0.02 1.61 -1.94 -1.26 -5.02 119.30 115.17 1s89 s MET 58 Ca 0.00 0.86 -0.30 0.00 -1.71 0.00 0.00 55.69 54.54 1s89 s MET 58 Cb 0.00 -2.24 -0.04 0.00 2.01 0.00 0.00 34.83 34.56 1s89 s MET 58 CO 0.00 -0.10 1.14 -0.80 -0.01 0.00 0.00 175.02 175.24 1s89 s ASN 59 N -2.75 7.16 -0.07 3.03 0.01 -1.26 -4.42 114.94 116.64 1s89 s ASN 59 Ca 0.57 1.87 -0.01 0.00 -0.71 0.00 0.00 52.86 54.59 1s89 s ASN 59 Cb -0.10 -2.57 0.03 0.00 0.41 0.00 0.00 41.25 39.02 1s89 s ASN 59 CO 0.25 -0.43 -0.02 -0.69 -1.51 0.00 0.00 177.10 174.70 1s89 s VAL 60 N 1.26 0.49 -0.87 1.60 1.01 -1.26 -4.36 120.40 118.27 1s89 s VAL 60 Ca 0.56 0.02 -0.25 0.00 0.00 0.00 0.00 61.98 62.31 1s89 s VAL 60 Cb -0.26 -0.60 0.04 0.00 0.00 0.00 0.00 36.38 35.56 1s89 s VAL 60 CO 0.27 0.27 1.35 0.20 0.00 0.00 0.00 175.10 177.19 1s89 s ASN 61 N 1.71 6.33 0.13 3.32 0.01 -0.34 -4.94 114.94 121.17 1s89 s ASN 61 Ca 0.02 -0.96 -0.28 0.00 -0.71 0.00 0.00 52.86 50.92 1s89 s ASN 61 Cb -0.13 -2.56 -0.07 0.00 0.41 0.00 0.00 41.25 38.91 1s89 s ASN 61 CO -0.04 -1.66 0.87 0.00 -1.51 0.00 0.00 177.10 174.75 1s89 s ALA 62 N 5.28 3.34 0.00 0.60 0.00 -1.26 -2.08 121.76 127.63 1s89 s ALA 62 Ca 0.40 0.47 0.00 0.00 0.00 0.00 0.00 51.96 52.82 1s89 s ALA 62 Cb -0.04 -3.12 0.00 0.00 0.00 0.00 0.00 23.12 19.95 1s89 s ALA 62 CO 0.03 0.12 0.00 -1.33 0.00 0.00 0.00 175.76 174.57 1s89 n MET 63 N 2.25 2.06 -1.75 0.00 0.00 0.18 -4.88 117.12 114.98 1s89 n MET 63 Ca -0.02 0.00 -0.30 0.00 0.00 0.00 0.00 57.70 57.38 1s89 n MET 63 Cb 0.49 0.00 0.07 0.00 0.00 0.00 0.00 33.22 33.77 1s89 n MET 63 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 1s89 s LEU 64 N 0.00 2.77 0.58 4.03 1.43 -1.26 -1.11 118.68 125.12 1s89 s LEU 64 Ca 0.00 1.19 -0.20 0.00 -1.03 0.00 0.00 54.13 54.10 1s89 s LEU 64 Cb 0.00 -3.91 -0.04 0.00 0.03 0.00 0.00 46.19 42.27 1s89 s LEU 64 CO 0.00 -1.61 1.26 -0.55 0.23 0.00 0.00 176.35 175.68 1s89 s SER 65 N -4.18 5.18 0.15 2.29 0.15 -1.26 -1.02 113.70 115.00 1s89 s SER 65 Ca 0.59 2.53 -0.26 0.00 0.70 0.00 0.00 55.95 59.51 1s89 s SER 65 Cb -0.12 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.57 1s89 s SER 65 CO 0.53 -1.61 1.59 1.23 1.20 0.00 0.00 173.24 176.17 1s89 h GLY 66 N 1.07 -0.49 1.60 9.45 0.00 -1.93 -1.08 103.07 111.69 1s89 h GLY 66 Ca -0.51 0.49 0.04 0.00 0.00 0.00 0.00 47.33 47.35 1s89 h GLY 66 CO 0.56 -0.20 0.17 -2.55 0.00 0.00 0.00 176.54 174.51 1s89 h PRO 67 N -0.35 0.00 -0.21 4.80 0.11 -1.96 -1.55 132.00 132.84 1s89 h PRO 67 Ca 0.13 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.24 1s89 h PRO 67 Cb 0.58 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.69 1s89 h PRO 67 CO -0.50 0.00 0.00 -1.33 -0.21 0.00 0.00 178.00 175.96 1s89 n MET 68 N -3.69 2.03 0.00 1.05 2.81 -0.56 -4.91 117.12 113.85 1s89 n MET 68 Ca 0.00 -1.55 0.00 0.00 -1.81 0.00 0.00 57.70 54.35 1s89 n MET 68 Cb 0.27 -1.45 0.00 0.00 -0.71 0.00 0.00 33.22 31.34 1s89 n MET 68 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1s89 n GLY 69 N 1.28 1.27 0.29 3.03 0.00 -0.59 -4.88 105.19 105.59 1s89 n GLY 69 Ca 0.17 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.27 1s89 n GLY 69 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1s89 h GLY 70 N 0.00 0.19 1.18 -0.02 0.00 -1.20 -1.84 103.07 101.37 1s89 h GLY 70 Ca 0.00 -0.07 -0.06 0.00 0.00 0.00 0.00 47.33 47.20 1s89 h GLY 70 CO 0.00 0.06 0.15 -0.55 0.00 0.00 0.00 176.54 176.20 1s89 h ASP 71 N 0.17 0.96 1.22 0.19 3.45 -1.80 -2.02 116.42 118.60 1s89 h ASP 71 Ca 0.07 -0.19 -0.13 0.00 0.43 0.00 0.00 57.03 57.20 1s89 h ASP 71 Cb 0.07 -0.25 -0.02 0.00 -0.56 0.00 0.00 39.33 38.57 1s89 h ASP 71 CO -0.01 0.93 -0.63 1.56 -1.57 0.00 0.00 179.24 179.51 1s89 h GLN 72 N 0.97 0.00 -0.29 3.56 4.20 -1.72 -1.47 115.11 120.36 1s89 h GLN 72 Ca 0.20 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.88 1s89 h GLN 72 Cb 0.35 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.12 1s89 h GLN 72 CO 0.00 0.63 0.05 1.96 -0.67 0.00 0.00 178.83 180.81 1s89 h GLN 73 N 0.00 0.47 -0.25 1.46 4.20 -1.05 0.14 115.11 120.09 1s89 h GLN 73 Ca -0.01 -0.12 -0.02 0.00 0.06 0.00 0.00 58.65 58.56 1s89 h GLN 73 Cb 1.42 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 29.13 1s89 h GLN 73 CO 0.08 0.57 0.09 0.28 -0.67 0.00 0.00 178.83 179.19 1s89 h VAL 74 N 0.30 1.18 -0.82 -0.54 2.07 -1.32 -1.95 116.25 115.17 1s89 h VAL 74 Ca 0.09 -0.55 0.08 0.00 0.82 0.00 0.00 66.70 67.15 1s89 h VAL 74 Cb 0.33 1.07 -0.06 0.00 -1.52 0.00 0.00 31.29 31.11 1s89 h VAL 74 CO 0.00 0.18 0.53 1.23 0.02 0.00 0.00 177.57 179.54 1s89 h GLY 75 N 0.25 1.12 0.94 2.17 0.00 -1.04 -1.31 103.07 105.20 1s89 h GLY 75 Ca 0.08 -0.33 -0.06 0.00 0.00 0.00 0.00 47.33 47.02 1s89 h GLY 75 CO -0.01 0.21 0.03 0.00 0.00 0.00 0.00 176.54 176.78 1s89 h ALA 76 N 1.58 0.54 -0.45 3.60 0.00 -0.24 -2.29 119.26 121.99 1s89 h ALA 76 Ca 0.37 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1s89 h ALA 76 Cb 0.36 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1s89 h ALA 76 CO -0.14 0.29 0.01 -0.07 0.00 0.00 0.00 179.25 179.34 1s89 h LEU 77 N 0.53 0.70 -0.28 0.00 3.38 -0.62 -1.35 115.31 117.66 1s89 h LEU 77 Ca 0.12 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 1s89 h LEU 77 Cb 0.43 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 1s89 h LEU 77 CO 0.01 0.76 0.12 0.40 0.09 0.00 0.00 178.44 179.83 1s89 h ILE 78 N 0.69 1.16 0.00 1.22 2.04 -1.11 0.50 117.51 122.02 1s89 h ILE 78 Ca 0.14 -0.48 -0.02 0.00 1.00 0.00 0.00 64.86 65.49 1s89 h ILE 78 Cb 0.41 0.96 -0.00 0.00 -0.74 0.00 0.00 36.82 37.44 1s89 h ILE 78 CO 0.01 0.17 -0.12 0.77 0.00 0.00 0.00 178.15 178.99 1s89 h SER 79 N 0.31 0.00 -0.01 1.72 4.64 -1.13 -1.58 113.55 117.51 1s89 h SER 79 Ca 0.10 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.42 1s89 h SER 79 Cb 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 1s89 h SER 79 CO -0.01 0.12 -0.00 -0.62 -0.87 0.00 0.00 176.83 175.44 1s89 n GLU 80 N -3.50 1.56 -1.01 4.77 1.02 -0.54 -4.92 120.64 118.03 1s89 n GLU 80 Ca -0.01 -0.83 -0.00 0.00 -0.02 0.00 0.00 57.16 56.30 1s89 n GLU 80 Cb 0.26 -1.48 -0.00 0.00 -0.02 0.00 0.00 31.44 30.20 1s89 n GLU 80 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1s89 n GLY 81 N 1.15 0.47 0.10 0.62 0.00 -0.60 -4.94 105.19 102.01 1s89 n GLY 81 Ca 0.20 -0.27 0.12 0.00 0.00 0.00 0.00 46.02 46.06 1s89 n GLY 81 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1s89 h LYS 82 N 0.71 0.00 -5.34 1.61 1.57 -1.13 -3.45 116.57 110.54 1s89 h LYS 82 Ca -0.01 0.00 -0.65 0.00 -1.87 0.00 0.00 60.65 58.12 1s89 h LYS 82 Cb 0.05 0.00 -0.25 0.00 0.08 0.00 0.00 32.23 32.10 1s89 h LYS 82 CO 0.01 0.00 -0.74 0.42 -0.57 0.00 0.00 179.45 178.57 1s89 s ILE 83 N -3.31 3.25 -0.16 1.86 -1.09 -1.20 -4.75 121.20 115.80 1s89 s ILE 83 Ca 0.01 -0.59 0.18 0.00 -2.23 0.00 0.00 60.65 58.02 1s89 s ILE 83 Cb 0.10 -2.38 -0.26 0.00 -1.58 0.00 0.00 42.46 38.35 1s89 s ILE 83 CO 0.77 0.52 0.15 0.47 -1.23 0.00 0.00 174.94 175.62 1s89 n ASP 84 N 3.49 0.17 -3.93 3.58 8.00 0.69 -4.74 116.55 123.82 1s89 n ASP 84 Ca -0.18 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.20 1s89 n ASP 84 Cb 0.53 1.19 -0.13 0.00 -0.02 0.00 0.00 41.12 42.68 1s89 n ASP 84 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1s89 s VAL 85 N -2.68 0.17 -0.13 2.53 1.01 -0.92 -3.90 120.40 116.48 1s89 s VAL 85 Ca -0.09 -0.30 0.01 0.00 0.00 0.00 0.00 61.98 61.60 1s89 s VAL 85 Cb 0.07 -0.19 0.02 0.00 0.00 0.00 0.00 36.38 36.29 1s89 s VAL 85 CO 0.82 -0.09 -0.15 -0.22 0.00 0.00 0.00 175.10 175.47 1s89 s LEU 86 N -0.40 1.70 -0.34 3.92 2.96 -0.90 -0.63 118.68 124.99 1s89 s LEU 86 Ca -0.03 -0.45 -0.02 0.00 -0.22 0.00 0.00 54.13 53.40 1s89 s LEU 86 Cb -0.03 -1.13 0.07 0.00 0.50 0.00 0.00 46.19 45.60 1s89 s LEU 86 CO -0.00 -0.02 0.08 -0.63 -1.32 0.00 0.00 176.35 174.46 1s89 s ILE 87 N 1.21 3.11 -0.41 6.68 -1.09 0.12 -1.17 121.20 129.66 1s89 s ILE 87 Ca -0.01 -1.63 0.03 0.00 -2.23 0.00 0.00 60.65 56.81 1s89 s ILE 87 Cb -0.14 -2.92 0.11 0.00 -1.58 0.00 0.00 42.46 37.93 1s89 s ILE 87 CO -0.06 -0.33 0.15 0.12 -1.23 0.00 0.00 174.94 173.60 1s89 s PHE 88 N 1.21 3.07 -1.02 3.97 5.99 -0.06 -0.33 117.98 130.82 1s89 s PHE 88 Ca 0.00 -2.82 -0.19 0.00 0.00 0.00 0.00 56.93 53.92 1s89 s PHE 88 Cb -0.21 -2.60 0.12 0.00 0.00 0.00 0.00 43.02 40.33 1s89 s PHE 88 CO -0.02 -0.85 1.28 -0.06 -0.00 0.00 0.00 175.22 175.57 1s89 s PHE 89 N 0.53 3.05 0.19 10.12 2.99 0.11 -4.25 117.98 130.72 1s89 s PHE 89 Ca 0.14 -1.44 -0.11 0.00 0.00 0.00 0.00 56.93 55.53 1s89 s PHE 89 Cb -0.22 -4.40 -0.07 0.00 0.00 0.00 0.00 43.02 38.33 1s89 s PHE 89 CO -0.06 -1.58 0.53 1.67 -0.00 0.00 0.00 175.22 175.77 1s89 s TRP 90 N 3.03 3.48 -0.29 0.36 1.48 -1.26 -1.64 118.94 124.10 1s89 s TRP 90 Ca 0.38 0.90 -0.29 0.00 -1.06 0.00 0.00 56.10 56.03 1s89 s TRP 90 Cb -0.03 -2.27 -0.01 0.00 -1.16 0.00 0.00 33.47 30.01 1s89 s TRP 90 CO -0.07 0.34 1.49 0.34 -4.06 0.00 0.00 176.95 174.98 1s89 s ASP 91 N -2.16 6.43 0.00 -2.66 -1.08 -1.26 -4.88 116.67 111.06 1s89 s ASP 91 Ca 0.44 1.30 0.27 0.00 -0.52 0.00 0.00 52.55 54.04 1s89 s ASP 91 Cb -0.12 -2.54 0.91 0.00 -1.46 0.00 0.00 42.92 39.71 1s89 s ASP 91 CO 0.21 -1.27 1.68 -0.81 0.52 0.00 0.00 175.17 175.49 1s89 n PRO 92 N 7.69 0.27 -0.25 4.34 -0.04 -1.26 -3.86 135.00 141.88 1s89 n PRO 92 Ca 0.17 -0.11 0.07 0.00 -0.04 0.00 0.00 63.50 63.59 1s89 n PRO 92 Cb 0.46 -1.50 0.18 0.00 -0.04 0.00 0.00 33.50 32.61 1s89 n PRO 92 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1s89 n LEU 93 N -1.27 3.13 -3.58 1.53 4.77 -1.26 -4.95 117.00 115.37 1s89 n LEU 93 Ca 0.09 -2.67 -0.03 0.00 -0.03 0.00 0.00 56.01 53.37 1s89 n LEU 93 Cb 0.32 -0.38 -0.05 0.00 -2.33 0.00 0.00 43.42 40.98 1s89 n LEU 93 CO 0.29 0.67 0.17 0.20 -1.33 0.00 0.00 177.39 177.39 1s89 s ASN 94 N -1.79 -0.87 0.18 -1.43 0.01 -1.25 -5.15 114.94 104.64 1s89 s ASN 94 Ca 0.31 1.27 -0.30 0.00 -0.71 0.00 0.00 52.86 53.42 1s89 s ASN 94 Cb 0.24 1.98 -0.09 0.00 0.41 0.00 0.00 41.25 43.79 1s89 s ASN 94 CO 0.08 -0.23 1.34 0.00 -1.51 0.00 0.00 177.10 176.78 1s89 s ALA 95 N 2.80 3.55 0.04 0.60 0.00 -1.26 -4.75 121.76 122.74 1s89 s ALA 95 Ca -0.01 1.13 0.04 0.00 0.00 0.00 0.00 51.96 53.13 1s89 s ALA 95 Cb -0.13 -3.50 -0.04 0.00 0.00 0.00 0.00 23.12 19.46 1s89 s ALA 95 CO -0.17 -0.57 -0.06 0.14 0.00 0.00 0.00 175.76 175.10 1s89 s VAL 96 N 0.33 3.69 0.26 0.00 -7.23 -1.26 -5.03 120.40 111.16 1s89 s VAL 96 Ca 0.59 -0.92 -0.02 0.00 -1.81 0.00 0.00 61.98 59.82 1s89 s VAL 96 Cb -0.37 -2.66 0.26 0.00 0.56 0.00 0.00 36.38 34.16 1s89 s VAL 96 CO 0.37 0.27 1.85 1.55 -0.31 0.00 0.00 175.10 178.82 1s89 h PRO 97 N 4.08 0.97 -1.25 4.82 0.13 -2.03 -1.57 132.00 137.15 1s89 h PRO 97 Ca -0.48 -0.06 -0.20 0.00 -0.87 0.00 0.00 66.00 64.39 1s89 h PRO 97 Cb 1.17 -0.22 -0.10 0.00 0.13 0.00 0.00 31.00 31.97 1s89 h PRO 97 CO 0.55 0.64 0.26 0.27 -0.23 0.00 0.00 178.00 179.49 1s89 n ASN 98 N -4.61 4.38 -0.27 1.44 6.94 -1.26 -4.52 115.26 117.35 1s89 n ASN 98 Ca 0.16 -2.68 0.00 0.00 -0.02 0.00 0.00 54.58 52.04 1s89 n ASN 98 Cb 0.27 -0.80 0.13 0.00 -2.36 0.00 0.00 39.78 37.02 1s89 n ASN 98 CO 0.00 0.00 0.00 -0.78 -1.03 0.00 0.00 177.26 175.45 1s89 h ASP 99 N 0.73 0.66 -0.85 0.53 1.82 -1.70 -0.60 116.42 117.01 1s89 h ASP 99 Ca 0.22 0.03 -0.01 0.00 -0.39 0.00 0.00 57.03 56.87 1s89 h ASP 99 Cb 1.37 -0.10 -0.04 0.00 0.68 0.00 0.00 39.33 41.24 1s89 h ASP 99 CO 0.44 0.41 0.48 1.55 -1.61 0.00 0.00 179.24 180.52 1s89 h PRO 100 N 0.79 1.17 -0.72 0.28 0.13 -1.86 -0.74 132.00 131.05 1s89 h PRO 100 Ca 0.34 -0.13 0.04 0.00 -0.87 0.00 0.00 66.00 65.39 1s89 h PRO 100 Cb 0.23 -0.23 -0.05 0.00 0.13 0.00 0.00 31.00 31.07 1s89 h PRO 100 CO -0.20 0.85 0.44 -0.44 -0.23 0.00 0.00 178.00 178.42 1s89 h ASP 101 N 1.17 0.71 0.08 1.44 5.19 -1.67 0.24 116.42 123.59 1s89 h ASP 101 Ca 0.30 0.01 -0.00 0.00 -0.62 0.00 0.00 57.03 56.71 1s89 h ASP 101 Cb 0.01 -0.14 0.00 0.00 0.18 0.00 0.00 39.33 39.38 1s89 h ASP 101 CO -0.05 0.48 -0.04 0.58 -3.12 0.00 0.00 179.24 177.09 1s89 h VAL 102 N 0.85 0.93 -0.67 -1.35 2.07 -0.23 -1.64 116.25 116.22 1s89 h VAL 102 Ca 0.30 -0.03 -0.05 0.00 0.82 0.00 0.00 66.70 67.73 1s89 h VAL 102 Cb 0.07 0.95 -0.03 0.00 -1.52 0.00 0.00 31.29 30.76 1s89 h VAL 102 CO -0.13 0.01 0.20 0.11 0.02 0.00 0.00 177.57 177.78 1s89 h LYS 103 N -0.13 1.02 -0.66 1.57 6.56 -0.84 -2.32 116.57 121.77 1s89 h LYS 103 Ca -0.01 -0.21 -0.04 0.00 -1.06 0.00 0.00 60.65 59.33 1s89 h LYS 103 Cb 0.10 -0.15 -0.03 0.00 -0.57 0.00 0.00 32.23 31.58 1s89 h LYS 103 CO 0.02 0.88 0.27 0.00 -2.06 0.00 0.00 179.45 178.56 1s89 h ALA 104 N 1.23 0.86 -0.26 3.86 0.00 -0.79 0.11 119.26 124.26 1s89 h ALA 104 Ca 0.22 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1s89 h ALA 104 Cb 0.29 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1s89 h ALA 104 CO -0.01 0.47 0.11 1.25 0.00 0.00 0.00 179.25 181.08 1s89 h LEU 105 N 0.94 0.36 -1.01 0.00 5.85 -1.10 -1.00 115.31 119.35 1s89 h LEU 105 Ca 0.22 -0.16 -0.05 0.00 0.84 0.00 0.00 57.88 58.74 1s89 h LEU 105 Cb 0.19 -0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.10 1s89 h LEU 105 CO -0.02 0.42 0.18 -0.07 -0.34 0.00 0.00 178.44 178.61 1s89 h LEU 106 N 0.28 0.83 -0.25 2.25 3.38 -1.15 -1.30 115.31 119.34 1s89 h LEU 106 Ca 0.09 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 1s89 h LEU 106 Cb 0.17 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 1s89 h LEU 106 CO -0.01 0.78 0.12 -0.09 0.09 0.00 0.00 178.44 179.34 1s89 h ARG 107 N 0.86 0.35 -0.76 1.13 2.43 -0.38 -2.07 114.38 115.95 1s89 h ARG 107 Ca 0.19 -0.05 -0.05 0.00 -0.81 0.00 0.00 59.98 59.27 1s89 h ARG 107 Cb 0.26 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.71 1s89 h ARG 107 CO -0.01 0.35 0.30 -0.07 -1.51 0.00 0.00 179.97 179.02 1s89 h LEU 108 N 0.27 1.06 -2.04 3.80 3.38 -0.86 -0.77 115.31 120.15 1s89 h LEU 108 Ca 0.09 -0.18 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 1s89 h LEU 108 Cb 0.11 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.58 1s89 h LEU 108 CO -0.01 0.95 -0.07 0.00 0.09 0.00 0.00 178.44 179.40 1s89 h ALA 109 N 1.15 1.66 0.03 1.53 0.00 -1.06 -0.21 119.26 122.37 1s89 h ALA 109 Ca 0.25 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 1s89 h ALA 109 Cb 0.23 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.01 1s89 h ALA 109 CO -0.02 0.08 -0.31 1.15 0.00 0.00 0.00 179.25 180.16 1s89 h THR 110 N 0.00 1.61 -0.36 0.00 2.02 -0.60 -3.04 112.91 112.54 1s89 h THR 110 Ca -0.00 -2.18 0.03 0.00 0.77 0.00 0.00 66.41 65.03 1s89 h THR 110 Cb 0.14 3.03 -0.03 0.00 -1.74 0.00 0.00 68.15 69.54 1s89 h THR 110 CO 0.01 0.59 0.17 0.58 0.37 0.00 0.00 175.52 177.24 1s89 h VAL 111 N -0.60 0.96 -0.04 3.16 2.07 -0.70 -2.27 116.25 118.82 1s89 h VAL 111 Ca -0.05 -0.12 0.00 0.00 0.82 0.00 0.00 66.70 67.35 1s89 h VAL 111 Cb 1.14 0.58 0.00 0.00 -1.52 0.00 0.00 31.29 31.50 1s89 h VAL 111 CO 0.06 0.06 0.00 0.79 0.02 0.00 0.00 177.57 178.50 1s89 n TRP 112 N -4.96 0.06 -3.95 1.57 7.02 -0.13 -4.59 117.44 112.46 1s89 n TRP 112 Ca 0.01 -0.03 -0.35 0.00 -1.02 0.00 0.00 57.50 56.11 1s89 n TRP 112 Cb 0.10 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 28.99 1s89 n TRP 112 CO 0.00 0.00 0.00 -1.71 -2.02 0.00 0.00 177.69 173.96 1s89 n ASN 113 N -0.41 -3.00 -4.66 -0.99 5.15 -0.86 -4.87 115.26 105.62 1s89 n ASN 113 Ca 0.04 -1.14 -0.25 0.00 -0.60 0.00 0.00 54.58 52.62 1s89 n ASN 113 Cb 0.05 -2.53 -0.07 0.00 -0.53 0.00 0.00 39.78 36.70 1s89 n ASN 113 CO 0.00 0.00 0.00 0.27 1.40 0.00 0.00 177.26 178.93 1s89 s ILE 114 N -3.72 3.67 0.23 -1.44 -4.36 -1.16 -4.85 121.20 109.58 1s89 s ILE 114 Ca 0.32 -1.55 -0.32 0.00 -0.26 0.00 0.00 60.65 58.84 1s89 s ILE 114 Cb -0.14 -2.88 -0.12 0.00 1.25 0.00 0.00 42.46 40.56 1s89 s ILE 114 CO 0.92 -0.19 1.68 -2.65 0.24 0.00 0.00 174.94 174.94 1s89 n PRO 115 N -0.37 2.73 -4.11 0.37 -0.02 -1.25 -4.87 135.00 127.48 1s89 n PRO 115 Ca -0.09 0.98 -0.22 0.00 -2.02 0.00 0.00 63.50 62.15 1s89 n PRO 115 Cb 0.56 -2.81 -0.17 0.00 -0.02 0.00 0.00 33.50 31.07 1s89 n PRO 115 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1s89 s VAL 116 N 0.83 0.64 -0.13 -1.45 1.01 -1.26 -2.11 120.40 117.93 1s89 s VAL 116 Ca 0.72 -0.14 0.02 0.00 0.00 0.00 0.00 61.98 62.59 1s89 s VAL 116 Cb -0.51 -0.67 0.00 0.00 0.00 0.00 0.00 36.38 35.20 1s89 s VAL 116 CO 0.37 0.26 -0.21 0.00 0.00 0.00 0.00 175.10 175.53 1s89 s ALA 117 N 1.19 2.29 -1.10 5.51 0.00 -0.31 -4.94 121.76 124.39 1s89 s ALA 117 Ca -0.06 -1.05 0.11 0.00 0.00 0.00 0.00 51.96 50.95 1s89 s ALA 117 Cb -0.14 -1.00 0.03 0.00 0.00 0.00 0.00 23.12 22.01 1s89 s ALA 117 CO -0.01 0.05 0.72 0.25 0.00 0.00 0.00 175.76 176.77 1s89 n THR 118 N 3.92 0.00 -4.08 0.00 -2.24 -1.26 -0.88 114.28 109.74 1s89 n THR 118 Ca -0.20 -0.43 -0.10 0.00 -2.27 0.00 0.00 64.05 61.05 1s89 n THR 118 Cb 0.52 1.16 -0.08 0.00 -2.10 0.00 0.00 70.33 69.83 1s89 n THR 118 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1s89 s ASN 119 N -1.23 0.07 0.21 3.42 2.20 -1.26 -4.37 114.94 113.98 1s89 s ASN 119 Ca 0.10 -1.11 -0.10 0.00 -0.94 0.00 0.00 52.86 50.81 1s89 s ASN 119 Cb 0.09 0.45 0.17 0.00 -2.00 0.00 0.00 41.25 39.96 1s89 s ASN 119 CO 0.22 -0.93 1.88 0.58 -2.94 0.00 0.00 177.10 175.90 1s89 h VAL 120 N 2.51 1.18 -0.66 3.54 2.07 -1.97 -1.67 116.25 121.25 1s89 h VAL 120 Ca -0.32 -0.35 -0.00 0.00 0.82 0.00 0.00 66.70 66.85 1s89 h VAL 120 Cb 1.24 0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 31.06 1s89 h VAL 120 CO 0.47 0.18 0.40 0.00 0.02 0.00 0.00 177.57 178.64 1s89 h ALA 121 N 1.29 0.84 -0.44 1.67 0.00 -1.99 0.12 119.26 120.76 1s89 h ALA 121 Ca 0.28 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.99 1s89 h ALA 121 Cb -0.09 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.42 1s89 h ALA 121 CO -0.07 0.31 -0.23 1.15 0.00 0.00 0.00 179.25 180.41 1s89 h THR 122 N 0.90 1.27 -0.72 0.00 2.02 -1.93 -1.84 112.91 112.61 1s89 h THR 122 Ca 0.24 -1.39 -0.03 0.00 0.77 0.00 0.00 66.41 66.00 1s89 h THR 122 Cb -0.03 1.23 -0.03 0.00 -1.74 0.00 0.00 68.15 67.57 1s89 h THR 122 CO -0.04 0.47 0.34 0.00 0.37 0.00 0.00 175.52 176.65 1s89 h ALA 123 N 0.83 0.93 -0.50 6.16 0.00 -0.88 -1.69 119.26 124.11 1s89 h ALA 123 Ca 0.09 -0.15 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 1s89 h ALA 123 Cb 0.81 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1s89 h ALA 123 CO 0.07 0.50 -0.14 -0.44 0.00 0.00 0.00 179.25 179.24 1s89 h ASP 124 N 1.01 0.99 -0.84 0.00 3.32 -0.67 -1.49 116.42 118.74 1s89 h ASP 124 Ca 0.25 -0.37 -0.04 0.00 0.02 0.00 0.00 57.03 56.89 1s89 h ASP 124 Cb 0.13 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.37 1s89 h ASP 124 CO -0.03 1.13 0.39 -0.26 -1.72 0.00 0.00 179.24 178.75 1s89 h PHE 125 N 0.84 1.23 0.11 4.55 -1.00 -1.08 -0.70 116.94 120.90 1s89 h PHE 125 Ca 0.13 -0.07 -0.01 0.00 2.81 0.00 0.00 57.97 60.83 1s89 h PHE 125 Cb 0.71 -0.38 0.00 0.00 3.61 0.00 0.00 35.95 39.89 1s89 h PHE 125 CO 0.05 0.90 -0.06 0.82 -1.61 0.00 0.00 178.31 178.41 1s89 h ILE 126 N 1.21 1.08 0.00 -0.55 2.04 -1.22 -2.43 117.51 117.63 1s89 h ILE 126 Ca 0.29 -0.92 -0.01 0.00 1.00 0.00 0.00 64.86 65.22 1s89 h ILE 126 Cb 0.14 1.64 -0.00 0.00 -0.74 0.00 0.00 36.82 37.87 1s89 h ILE 126 CO -0.03 0.21 -0.03 -0.29 0.00 0.00 0.00 178.15 178.01 1s89 h ILE 127 N -0.60 0.10 -0.02 -0.67 2.10 -1.22 -1.05 117.51 116.14 1s89 h ILE 127 Ca -0.02 -0.42 0.00 0.00 1.08 0.00 0.00 64.86 65.50 1s89 h ILE 127 Cb 0.47 1.38 0.00 0.00 -1.09 0.00 0.00 36.82 37.58 1s89 h ILE 127 CO 0.03 0.03 -0.06 0.00 -1.08 0.00 0.00 178.15 177.06 1s89 n GLN 128 N -3.17 1.82 -2.44 2.19 6.02 -0.27 -4.91 117.38 116.62 1s89 n GLN 128 Ca -0.01 -1.32 -0.41 0.00 -0.01 0.00 0.00 57.00 55.26 1s89 n GLN 128 Cb 0.25 -1.47 -0.04 0.00 1.02 0.00 0.00 30.24 29.99 1s89 n GLN 128 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1s89 s SER 129 N -2.08 7.20 0.20 1.08 0.15 -0.40 -4.96 113.70 114.88 1s89 s SER 129 Ca 0.31 2.25 -0.11 0.00 0.70 0.00 0.00 55.95 59.09 1s89 s SER 129 Cb 0.20 -2.62 0.23 0.00 -1.71 0.00 0.00 66.02 62.12 1s89 s SER 129 CO 0.36 -0.23 1.73 -0.65 1.20 0.00 0.00 173.24 175.64 1s89 h PRO 130 N 4.38 0.30 -0.30 5.44 0.11 -1.91 -2.12 132.00 137.90 1s89 h PRO 130 Ca -0.46 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1s89 h PRO 130 Cb 1.21 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1s89 h PRO 130 CO 0.70 0.20 0.00 0.72 -0.21 0.00 0.00 178.00 179.40 1s89 n HIS 131 N -5.06 0.00 0.25 0.65 8.25 -1.26 -3.42 115.22 114.62 1s89 n HIS 131 Ca 0.07 0.00 0.13 0.00 -0.26 0.00 0.00 57.72 57.66 1s89 n HIS 131 Cb 0.26 -0.03 0.60 0.00 1.12 0.00 0.00 29.99 31.94 1s89 n HIS 131 CO 0.00 0.00 0.00 0.35 0.64 0.00 0.00 176.34 177.33 1s89 h PHE 132 N 0.00 0.00 -0.37 4.41 3.57 -1.66 -2.49 116.94 120.40 1s89 h PHE 132 Ca 0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1s89 h PHE 132 Cb 0.15 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.89 1s89 h PHE 132 CO 0.00 0.14 0.00 0.09 -2.23 0.00 0.00 178.31 176.31 1s89 n ASN 133 N -3.36 3.06 -4.74 0.41 3.02 -1.22 -4.77 115.26 107.66 1s89 n ASN 133 Ca -0.00 -1.91 -0.23 0.00 -0.03 0.00 0.00 54.58 52.41 1s89 n ASN 133 Cb 0.35 -0.24 -0.06 0.00 -0.61 0.00 0.00 39.78 39.21 1s89 n ASN 133 CO 0.00 0.00 0.00 -1.81 -2.62 0.00 0.00 177.26 172.83 1s89 s ASP 134 N -1.08 4.67 -0.01 6.41 1.01 -0.94 -4.67 116.67 122.05 1s89 s ASP 134 Ca 0.29 -0.79 -0.30 0.00 0.71 0.00 0.00 52.55 52.46 1s89 s ASP 134 Cb 0.16 -0.71 -0.04 0.00 1.01 0.00 0.00 42.92 43.35 1s89 s ASP 134 CO 0.22 -0.32 1.11 0.00 0.21 0.00 0.00 175.17 176.38 1s89 s ALA 135 N -2.44 3.35 -0.02 5.23 0.00 -1.26 -4.07 121.76 122.55 1s89 s ALA 135 Ca 0.38 0.63 0.02 0.00 0.00 0.00 0.00 51.96 52.99 1s89 s ALA 135 Cb -0.02 -3.43 0.01 0.00 0.00 0.00 0.00 23.12 19.68 1s89 s ALA 135 CO 0.23 -0.48 -0.06 0.54 0.00 0.00 0.00 175.76 175.99 1s89 s VAL 136 N 1.47 0.51 0.05 0.00 0.11 -0.76 -4.94 120.40 116.84 1s89 s VAL 136 Ca 0.54 -0.21 -0.25 0.00 -2.93 0.00 0.00 61.98 59.13 1s89 s VAL 136 Cb -0.24 -0.47 -0.05 0.00 -1.53 0.00 0.00 36.38 34.08 1s89 s VAL 136 CO 0.25 0.17 0.78 -1.81 -3.33 0.00 0.00 175.10 171.17 1s89 s ASP 137 N 0.27 7.24 0.08 3.54 1.11 -1.26 -0.07 116.67 127.57 1s89 s ASP 137 Ca -0.03 1.48 0.06 0.00 0.18 0.00 0.00 52.55 54.24 1s89 s ASP 137 Cb -0.07 -2.48 -0.03 0.00 1.07 0.00 0.00 42.92 41.41 1s89 s ASP 137 CO -0.00 0.01 -0.16 0.27 1.18 0.00 0.00 175.17 176.47 1s89 s ILE 138 N -0.05 1.25 -0.05 0.77 -4.36 0.05 -4.97 121.20 113.84 1s89 s ILE 138 Ca 0.39 -1.38 -0.22 0.00 -0.26 0.00 0.00 60.65 59.18 1s89 s ILE 138 Cb -0.21 -1.20 -0.04 0.00 1.25 0.00 0.00 42.46 42.26 1s89 s ILE 138 CO 0.24 -0.21 0.63 -0.76 0.24 0.00 0.00 174.94 175.08 1s89 s LEU 139 N -1.82 4.35 0.10 0.37 1.43 -1.26 -1.76 118.68 120.09 1s89 s LEU 139 Ca 0.00 1.14 0.03 0.00 -1.03 0.00 0.00 54.13 54.27 1s89 s LEU 139 Cb -0.10 -2.98 -0.04 0.00 0.03 0.00 0.00 46.19 43.11 1s89 s LEU 139 CO 0.03 -0.02 -0.09 0.27 0.23 0.00 0.00 176.35 176.77 1s89 s ILE 140 N 0.38 0.86 0.34 -0.59 -4.36 -0.67 -4.69 121.20 112.48 1s89 s ILE 140 Ca 0.34 -1.75 -0.29 0.00 -0.26 0.00 0.00 60.65 58.69 1s89 s ILE 140 Cb -0.18 -1.47 -0.11 0.00 1.25 0.00 0.00 42.46 41.95 1s89 s ILE 140 CO 0.17 -0.67 1.53 -0.81 0.24 0.00 0.00 174.94 175.40 1s89 n PRO 141 N 0.34 2.68 -2.46 0.37 -0.04 -1.26 0.70 135.00 135.32 1s89 n PRO 141 Ca -0.15 0.94 -0.40 0.00 -0.04 0.00 0.00 63.50 63.86 1s89 n PRO 141 Cb 0.59 -2.70 -0.03 0.00 -0.04 0.00 0.00 33.50 31.32 1s89 n PRO 141 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1s89 s ASP 142 N 0.13 6.12 0.18 3.54 -1.08 0.22 -4.54 116.67 121.23 1s89 s ASP 142 Ca 0.58 -0.77 -0.14 0.00 -0.52 0.00 0.00 52.55 51.70 1s89 s ASP 142 Cb -0.49 -2.56 0.08 0.00 -1.46 0.00 0.00 42.92 38.50 1s89 s ASP 142 CO 0.57 -1.84 1.83 0.22 0.52 0.00 0.00 175.17 176.47 1s89 h TYR 143 N 10.53 0.62 -0.04 -5.34 3.20 -1.89 -1.09 116.97 122.96 1s89 h TYR 143 Ca -0.07 0.02 0.04 0.00 3.14 0.00 0.00 58.73 61.86 1s89 h TYR 143 Cb 1.04 -0.21 -0.06 0.00 1.54 0.00 0.00 36.73 39.05 1s89 h TYR 143 CO 1.19 0.37 -0.36 0.37 -1.64 0.00 0.00 178.16 178.09 1s89 h GLN 144 N 0.66 -0.48 -0.59 1.82 4.15 -1.98 0.11 115.11 118.81 1s89 h GLN 144 Ca 0.20 0.03 -0.00 0.00 0.77 0.00 0.00 58.65 59.65 1s89 h GLN 144 Cb -0.03 0.11 -0.03 0.00 0.21 0.00 0.00 27.48 27.74 1s89 h GLN 144 CO -0.07 -0.32 0.36 0.00 -1.93 0.00 0.00 178.83 176.88 1s89 h ARG 145 N -0.50 0.80 -0.15 1.69 3.08 -1.92 -0.55 114.38 116.82 1s89 h ARG 145 Ca 0.06 -0.07 0.05 0.00 0.07 0.00 0.00 59.98 60.09 1s89 h ARG 145 Cb 0.60 -0.17 -0.07 0.00 0.08 0.00 0.00 29.97 30.41 1s89 h ARG 145 CO -0.31 0.57 -0.37 -0.92 -1.07 0.00 0.00 179.97 177.86 1s89 h TYR 146 N 0.80 -1.06 -0.27 3.04 3.20 -0.35 -0.90 116.97 121.43 1s89 h TYR 146 Ca 0.21 0.05 -0.04 0.00 3.14 0.00 0.00 58.73 62.09 1s89 h TYR 146 Cb -0.03 0.49 -0.02 0.00 1.54 0.00 0.00 36.73 38.71 1s89 h TYR 146 CO -0.02 -0.44 -0.00 1.25 -1.64 0.00 0.00 178.16 177.31 1s89 h LEU 147 N -0.44 0.38 -0.15 2.82 5.85 -0.58 -2.88 115.31 120.31 1s89 h LEU 147 Ca 0.09 -0.06 0.02 0.00 0.84 0.00 0.00 57.88 58.78 1s89 h LEU 147 Cb 0.59 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.50 1s89 h LEU 147 CO -0.39 0.44 -0.00 0.00 -0.34 0.00 0.00 178.44 178.15 1s89 h ALA 148 N 1.61 0.13 -0.88 1.25 0.00 0.25 -2.38 119.26 119.24 1s89 h ALA 148 Ca 0.09 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1s89 h ALA 148 Cb 0.27 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.09 1s89 h ALA 148 CO 0.01 -0.45 0.52 -0.44 0.00 0.00 0.00 179.25 178.89 1s89 h ASP 149 N 0.05 1.07 -0.42 0.00 3.45 -1.13 -2.03 116.42 117.40 1s89 h ASP 149 Ca 0.07 -0.07 0.08 0.00 0.43 0.00 0.00 57.03 57.54 1s89 h ASP 149 Cb 0.09 -0.27 -0.02 0.00 -0.56 0.00 0.00 39.33 38.57 1s89 h ASP 149 CO -0.12 0.83 0.29 0.03 -1.57 0.00 0.00 179.24 178.69 1s89 h ARG 150 N 1.22 0.19 -0.45 3.56 2.47 -1.26 -1.71 114.38 118.40 1s89 h ARG 150 Ca 0.31 -0.01 0.00 0.00 -1.26 0.00 0.00 59.98 59.02 1s89 h ARG 150 Cb -0.03 -0.04 0.00 0.00 -1.65 0.00 0.00 29.97 28.25 1s89 h ARG 150 CO -0.06 0.13 0.00 1.28 0.56 0.00 0.00 179.97 181.88 1s89 n LEU 151 N -4.46 3.35 0.00 3.04 4.77 -0.82 -5.12 117.00 117.76 1s89 n LEU 151 Ca 0.06 -1.74 0.00 0.00 -0.03 0.00 0.00 56.01 54.30 1s89 n LEU 151 Cb 0.35 -0.30 0.00 0.00 -2.33 0.00 0.00 43.42 41.14 1s89 n LEU 151 CO 0.35 0.79 0.20 0.29 -1.33 0.00 0.00 177.39 177.69