#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s89 n GLU 2 N 0.00 2.35 -4.63 2.12 -0.58 -1.26 -4.96 120.64 113.68 1s89 n GLU 2 Ca 0.00 0.83 -0.25 0.00 -0.42 0.00 0.00 57.16 57.33 1s89 n GLU 2 Cb 0.00 -2.54 -0.14 0.00 -0.57 0.00 0.00 31.44 28.19 1s89 n GLU 2 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 1s89 s LEU 3 N -0.31 2.15 0.00 -4.62 1.43 -1.26 -1.91 118.68 114.15 1s89 s LEU 3 Ca 0.65 -0.49 0.00 0.00 -1.03 0.00 0.00 54.13 53.27 1s89 s LEU 3 Cb -0.57 -0.91 -0.00 0.00 0.03 0.00 0.00 46.19 44.73 1s89 s LEU 3 CO 0.51 0.15 0.02 1.07 0.23 0.00 0.00 176.35 178.32 1s89 n THR 4 N 1.96 0.00 -4.21 5.49 5.66 0.87 -4.75 114.28 119.31 1s89 n THR 4 Ca -0.17 -0.29 -0.18 0.00 -3.05 0.00 0.00 64.05 60.36 1s89 n THR 4 Cb 0.54 0.10 -0.11 0.00 -1.55 0.00 0.00 70.33 69.30 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 -1.66 1.23 0.06 1.09 -4.23 -1.26 -0.07 115.64 110.79 1s89 s THR 5 Ca 0.02 -1.55 0.04 0.00 -1.18 0.00 0.00 61.69 59.02 1s89 s THR 5 Cb 0.00 -1.34 -0.03 0.00 1.34 0.00 0.00 72.50 72.47 1s89 s THR 5 CO 0.02 -0.34 -0.11 -0.60 -0.54 0.00 0.00 174.62 173.04 1s89 s ARG 6 N -2.30 0.69 -0.24 3.99 3.52 -0.24 -4.90 118.95 119.46 1s89 s ARG 6 Ca 0.04 -0.90 -0.06 0.00 -0.13 0.00 0.00 55.73 54.68 1s89 s ARG 6 Cb -0.07 -0.54 -0.02 0.00 -1.56 0.00 0.00 34.95 32.76 1s89 s ARG 6 CO 0.02 0.11 0.03 0.99 -0.81 0.00 0.00 175.30 175.64 1s89 s THR 7 N -1.52 4.02 -0.11 4.11 2.01 -1.26 -0.07 115.64 122.81 1s89 s THR 7 Ca -0.04 -0.27 -0.30 0.00 0.31 0.00 0.00 61.69 61.39 1s89 s THR 7 Cb -0.09 -2.86 -0.01 0.00 0.01 0.00 0.00 72.50 69.54 1s89 s THR 7 CO 0.01 0.37 1.06 -0.76 -0.69 0.00 0.00 174.62 174.61 1s89 s LEU 8 N 1.54 4.23 0.88 4.42 1.43 0.24 -4.88 118.68 126.55 1s89 s LEU 8 Ca 0.06 1.58 -0.10 0.00 -1.03 0.00 0.00 54.13 54.64 1s89 s LEU 8 Cb -0.15 -3.55 0.13 0.00 0.03 0.00 0.00 46.19 42.64 1s89 s LEU 8 CO 0.01 -0.51 1.13 -2.16 0.23 0.00 0.00 176.35 175.05 1s89 s PRO 9 N 2.25 1.30 0.33 1.29 0.04 -1.26 -1.70 135.00 137.25 1s89 s PRO 9 Ca 0.50 1.41 0.02 0.00 0.04 0.00 0.00 61.00 62.96 1s89 s PRO 9 Cb -0.19 -1.77 0.57 0.00 0.04 0.00 0.00 34.50 33.14 1s89 s PRO 9 CO 0.17 -2.39 1.93 0.00 0.04 0.00 0.00 177.00 176.75 1s89 h ALA 10 N -1.69 1.42 -1.90 8.56 0.00 -1.80 -3.34 119.26 120.51 1s89 h ALA 10 Ca -0.44 -0.13 -0.70 0.00 0.00 0.00 0.00 54.91 53.65 1s89 h ALA 10 Cb 1.26 -0.22 -0.20 0.00 0.00 0.00 0.00 17.79 18.64 1s89 h ALA 10 CO 0.45 0.45 0.12 0.50 0.00 0.00 0.00 179.25 180.77 1s89 s ARG 11 N -5.39 3.05 0.46 0.00 3.52 -1.26 -4.39 118.95 114.93 1s89 s ARG 11 Ca -0.09 -1.29 -0.21 0.00 -0.13 0.00 0.00 55.73 54.01 1s89 s ARG 11 Cb 0.16 -4.26 -0.09 0.00 -1.56 0.00 0.00 34.95 29.20 1s89 s ARG 11 CO 0.77 -1.54 1.00 0.15 -0.81 0.00 0.00 175.30 174.88 1s89 s LYS 12 N 2.72 3.98 -0.46 5.12 -0.14 -1.25 -4.83 119.74 124.89 1s89 s LYS 12 Ca 0.12 1.28 -0.12 0.00 -1.36 0.00 0.00 55.97 55.88 1s89 s LYS 12 Cb -0.24 -2.15 0.09 0.00 -1.68 0.00 0.00 37.83 33.85 1s89 s LYS 12 CO 0.06 -0.26 0.35 -1.01 -0.76 0.00 0.00 175.35 173.73 1s89 s HIS 13 N -2.04 3.31 -0.12 3.18 3.76 -1.26 -1.51 115.29 120.61 1s89 s HIS 13 Ca 0.65 -1.34 -0.10 0.00 -0.15 0.00 0.00 55.06 54.12 1s89 s HIS 13 Cb -0.14 -3.20 -0.05 0.00 1.11 0.00 0.00 32.58 30.31 1s89 s HIS 13 CO 0.18 -0.87 0.22 0.42 -0.85 0.00 0.00 174.74 173.84 1s89 s ILE 14 N 1.51 5.36 -0.18 0.60 1.09 0.27 -1.00 121.20 128.86 1s89 s ILE 14 Ca 0.04 0.39 -0.05 0.00 -1.10 0.00 0.00 60.65 59.92 1s89 s ILE 14 Cb -0.25 -3.52 -0.03 0.00 -1.06 0.00 0.00 42.46 37.61 1s89 s ILE 14 CO 0.03 0.54 0.01 0.00 -0.10 0.00 0.00 174.94 175.42 1s89 s ALA 15 N -0.50 3.15 -0.17 9.38 0.00 0.22 -0.02 121.76 133.82 1s89 s ALA 15 Ca 0.16 -0.84 -0.00 0.00 0.00 0.00 0.00 51.96 51.28 1s89 s ALA 15 Cb -0.13 -1.74 0.00 0.00 0.00 0.00 0.00 23.12 21.25 1s89 s ALA 15 CO 0.05 0.11 -0.15 -0.51 0.00 0.00 0.00 175.76 175.26 1s89 s LEU 16 N 0.53 2.45 0.01 0.00 1.43 0.12 -1.18 118.68 122.04 1s89 s LEU 16 Ca -0.00 -0.50 0.00 0.00 -1.03 0.00 0.00 54.13 52.60 1s89 s LEU 16 Cb -0.14 -1.57 -0.01 0.00 0.03 0.00 0.00 46.19 44.51 1s89 s LEU 16 CO 0.02 0.06 -0.02 -0.69 0.23 0.00 0.00 176.35 175.95 1s89 s VAL 17 N 0.99 0.10 -0.20 -1.59 1.01 -0.43 -3.28 120.40 116.99 1s89 s VAL 17 Ca -0.02 -0.35 -0.17 0.00 0.00 0.00 0.00 61.98 61.44 1s89 s VAL 17 Cb -0.15 -0.15 0.06 0.00 0.00 0.00 0.00 36.38 36.14 1s89 s VAL 17 CO -0.03 -0.16 0.53 0.00 0.00 0.00 0.00 175.10 175.44 1s89 s ALA 18 N -0.53 -1.33 0.61 5.51 0.00 -1.26 -1.36 121.76 123.41 1s89 s ALA 18 Ca -0.05 1.58 -0.14 0.00 0.00 0.00 0.00 51.96 53.35 1s89 s ALA 18 Cb -0.04 -0.93 -0.03 0.00 0.00 0.00 0.00 23.12 22.12 1s89 s ALA 18 CO -0.00 -0.26 1.04 -1.01 0.00 0.00 0.00 175.76 175.52 1s89 s HIS 19 N 0.55 3.18 0.20 0.00 3.76 -0.94 -4.76 115.29 117.28 1s89 s HIS 19 Ca -0.02 1.45 -0.19 0.00 -0.15 0.00 0.00 55.06 56.15 1s89 s HIS 19 Cb -0.04 -2.90 0.17 0.00 1.11 0.00 0.00 32.58 30.91 1s89 s HIS 19 CO -0.03 -0.97 1.58 -0.44 -0.85 0.00 0.00 174.74 174.04 1s89 h ASP 20 N 0.11 -1.13 0.18 1.40 3.32 -2.01 0.52 116.42 118.82 1s89 h ASP 20 Ca -0.46 0.24 0.00 0.00 0.02 0.00 0.00 57.03 56.83 1s89 h ASP 20 Cb 1.21 0.58 0.00 0.00 0.22 0.00 0.00 39.33 41.34 1s89 h ASP 20 CO 0.58 -0.29 0.00 1.41 -1.72 0.00 0.00 179.24 179.22 1s89 n HIS 21 N -5.45 0.47 0.45 4.55 8.25 -1.26 -1.83 115.22 120.41 1s89 n HIS 21 Ca 0.06 0.23 0.05 0.00 -0.26 0.00 0.00 57.72 57.80 1s89 n HIS 21 Cb 0.37 -0.86 0.04 0.00 1.12 0.00 0.00 29.99 30.66 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 2.13 0.41 -0.67 0.00 1.57 -0.59 -2.34 116.57 117.09 1s89 h LYS 23 Ca 0.00 -0.04 0.07 0.00 -1.87 0.00 0.00 60.65 58.81 1s89 h LYS 23 Cb 0.45 -0.09 -0.06 0.00 0.08 0.00 0.00 32.23 32.62 1s89 h LYS 23 CO 0.00 0.33 0.34 1.96 -0.57 0.00 0.00 179.45 181.51 1s89 h GLN 24 N 0.38 0.60 -0.07 3.15 1.08 -1.84 0.63 115.11 119.04 1s89 h GLN 24 Ca 0.11 -0.04 0.03 0.00 -1.45 0.00 0.00 58.65 57.30 1s89 h GLN 24 Cb 0.02 -0.14 -0.03 0.00 -0.05 0.00 0.00 27.48 27.29 1s89 h GLN 24 CO -0.02 0.40 -0.09 0.52 -0.95 0.00 0.00 178.83 178.69 1s89 h MET 25 N 0.62 -0.12 -0.80 1.46 2.86 -1.81 -1.62 114.93 115.51 1s89 h MET 25 Ca 0.31 0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.94 1s89 h MET 25 Cb 0.27 0.03 -0.04 0.00 0.06 0.00 0.00 31.60 31.92 1s89 h MET 25 CO -0.22 -0.08 0.43 1.25 1.06 0.00 0.00 176.91 179.35 1s89 h LEU 26 N -0.13 1.00 0.12 1.22 5.85 -0.87 -1.49 115.31 121.02 1s89 h LEU 26 Ca 0.06 -0.10 0.02 0.00 0.84 0.00 0.00 57.88 58.69 1s89 h LEU 26 Cb 0.21 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 1s89 h LEU 26 CO -0.14 0.82 -0.27 0.24 -0.34 0.00 0.00 178.44 178.74 1s89 h MET 27 N 1.11 -0.47 -0.93 1.25 2.86 -0.50 0.19 114.93 118.44 1s89 h MET 27 Ca 0.28 0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 57.95 1s89 h MET 27 Cb 0.04 0.11 -0.05 0.00 0.06 0.00 0.00 31.60 31.77 1s89 h MET 27 CO -0.04 -0.31 0.57 0.77 1.06 0.00 0.00 176.91 178.95 1s89 h SER 28 N -0.49 1.11 -0.55 1.22 0.02 -1.16 -1.23 113.55 112.47 1s89 h SER 28 Ca 0.03 -0.06 -0.04 0.00 -0.84 0.00 0.00 61.79 60.88 1s89 h SER 28 Cb 0.51 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.75 1s89 h SER 28 CO -0.16 0.85 0.18 -0.25 -1.14 0.00 0.00 176.83 176.31 1s89 h TRP 29 N 1.28 0.87 -0.33 3.45 7.01 -0.78 -1.04 115.95 126.40 1s89 h TRP 29 Ca 0.33 -0.08 -0.01 0.00 2.11 0.00 0.00 58.89 61.25 1s89 h TRP 29 Cb -0.07 -0.25 -0.02 0.00 -2.10 0.00 0.00 29.16 26.72 1s89 h TRP 29 CO 0.00 0.73 0.19 0.28 -2.79 0.00 0.00 178.44 176.85 1s89 h VAL 30 N 0.76 1.13 -0.69 2.65 2.07 -0.03 -2.40 116.25 119.74 1s89 h VAL 30 Ca 0.18 -0.34 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 1s89 h VAL 30 Cb 0.26 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 1s89 h VAL 30 CO -0.01 0.13 0.37 -0.33 0.02 0.00 0.00 177.57 177.76 1s89 h GLU 31 N 0.42 0.96 0.00 1.57 5.08 -0.97 0.27 114.58 121.91 1s89 h GLU 31 Ca 0.12 -0.12 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1s89 h GLU 31 Cb 0.05 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.11 1s89 h GLU 31 CO -0.02 0.73 0.00 0.00 -1.00 0.00 0.00 179.01 178.72 1s89 h ARG 32 N 0.94 0.00 -0.15 2.33 3.08 -1.05 -2.62 114.38 116.91 1s89 h ARG 32 Ca 0.24 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.29 1s89 h ARG 32 Cb 0.05 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.10 1s89 h ARG 32 CO -0.04 0.00 0.00 0.72 -1.07 0.00 0.00 179.97 179.58 1s89 n HIS 33 N -2.65 0.28 -0.29 3.04 8.25 -0.65 -4.78 115.22 118.42 1s89 n HIS 33 Ca 0.01 -0.62 0.09 0.00 -0.26 0.00 0.00 57.72 56.94 1s89 n HIS 33 Cb 0.23 -0.09 0.24 0.00 1.12 0.00 0.00 29.99 31.49 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 0.91 0.44 -0.13 -0.41 4.15 -0.10 -1.57 115.11 118.40 1s89 h GLN 34 Ca 0.00 -0.03 0.05 0.00 0.77 0.00 0.00 58.65 59.44 1s89 h GLN 34 Cb 0.77 -0.10 -0.06 0.00 0.21 0.00 0.00 27.48 28.30 1s89 h GLN 34 CO 0.03 0.29 -0.29 -1.35 -1.93 0.00 0.00 178.83 175.58 1s89 h PRO 35 N 0.45 -0.35 -0.58 -2.39 0.11 -1.86 -1.37 132.00 126.01 1s89 h PRO 35 Ca 0.49 0.02 -0.10 0.00 0.11 0.00 0.00 66.00 66.52 1s89 h PRO 35 Cb 0.82 0.08 -0.02 0.00 0.11 0.00 0.00 31.00 31.99 1s89 h PRO 35 CO -0.46 -0.24 -0.03 1.25 -0.21 0.00 0.00 178.00 178.32 1s89 h LEU 36 N -0.37 1.03 -1.68 2.35 5.85 -1.84 -3.04 115.31 117.60 1s89 h LEU 36 Ca 0.10 -0.32 -0.02 0.00 0.84 0.00 0.00 57.88 58.48 1s89 h LEU 36 Cb 0.52 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 1s89 h LEU 36 CO -0.34 1.10 -0.00 -0.07 -0.34 0.00 0.00 178.44 178.79 1s89 h LEU 37 N 0.93 0.17 -1.89 2.25 3.38 -0.93 -2.55 115.31 116.67 1s89 h LEU 37 Ca 0.16 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.09 1s89 h LEU 37 Cb 0.59 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.29 1s89 h LEU 37 CO 0.04 0.21 -0.09 -0.33 0.09 0.00 0.00 178.44 178.35 1s89 h GLU 38 N 0.19 0.00 0.00 1.13 5.08 -1.13 -1.53 114.58 118.31 1s89 h GLU 38 Ca 0.05 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1s89 h GLU 38 Cb 0.14 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.39 1s89 h GLU 38 CO 0.00 0.09 0.00 1.04 -1.00 0.00 0.00 179.01 179.15 1s89 n GLN 39 N -4.25 0.87 -4.65 2.33 6.02 -0.96 -4.84 117.38 111.90 1s89 n GLN 39 Ca -0.03 0.00 -0.29 0.00 -0.01 0.00 0.00 57.00 56.67 1s89 n GLN 39 Cb 0.17 -1.40 -0.09 0.00 1.02 0.00 0.00 30.24 29.95 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 -2.00 1.97 -0.25 1.08 3.76 -0.58 -4.78 115.29 114.49 1s89 s HIS 40 Ca 0.33 -0.99 -0.10 0.00 -0.15 0.00 0.00 55.06 54.16 1s89 s HIS 40 Cb 0.15 -1.50 -0.04 0.00 1.11 0.00 0.00 32.58 32.30 1s89 s HIS 40 CO 0.26 0.12 0.14 0.08 -0.85 0.00 0.00 174.74 174.49 1s89 s VAL 41 N -2.97 5.05 -0.07 -0.90 1.01 -0.57 -5.02 120.40 116.93 1s89 s VAL 41 Ca 0.18 0.08 -0.02 0.00 0.00 0.00 0.00 61.98 62.21 1s89 s VAL 41 Cb 0.04 -3.37 -0.04 0.00 0.00 0.00 0.00 36.38 33.01 1s89 s VAL 41 CO 0.09 0.32 0.03 -0.76 0.00 0.00 0.00 175.10 174.79 1s89 s LEU 42 N 1.39 3.74 0.11 3.92 1.43 -1.26 -0.57 118.68 127.44 1s89 s LEU 42 Ca 0.07 0.17 0.04 0.00 -1.03 0.00 0.00 54.13 53.37 1s89 s LEU 42 Cb -0.15 -1.95 -0.04 0.00 0.03 0.00 0.00 46.19 44.09 1s89 s LEU 42 CO 0.06 0.36 -0.09 -0.31 0.23 0.00 0.00 176.35 176.60 1s89 s TYR 43 N -0.98 1.07 0.05 0.29 1.51 0.96 -0.89 117.35 119.37 1s89 s TYR 43 Ca 0.16 -0.72 -0.28 0.00 -1.01 0.00 0.00 57.07 55.22 1s89 s TYR 43 Cb -0.12 -0.58 0.09 0.00 -0.11 0.00 0.00 41.96 41.24 1s89 s TYR 43 CO 0.05 -0.01 0.99 0.00 -1.11 0.00 0.00 175.55 175.48 1s89 s ALA 44 N -2.82 -1.81 0.62 3.71 0.00 -0.73 0.12 121.76 120.85 1s89 s ALA 44 Ca 0.09 0.61 -0.14 0.00 0.00 0.00 0.00 51.96 52.51 1s89 s ALA 44 Cb -0.00 0.47 -0.03 0.00 0.00 0.00 0.00 23.12 23.56 1s89 s ALA 44 CO -0.01 -0.89 1.05 0.95 0.00 0.00 0.00 175.76 176.86 1s89 s THR 45 N -3.06 3.98 0.05 0.00 -4.23 -1.21 0.30 115.64 111.47 1s89 s THR 45 Ca 0.10 0.84 -0.09 0.00 -1.18 0.00 0.00 61.69 61.36 1s89 s THR 45 Cb -0.00 -3.44 -0.02 0.00 1.34 0.00 0.00 72.50 70.38 1s89 s THR 45 CO -0.03 -0.65 0.78 0.61 -0.54 0.00 0.00 174.62 174.80 1s89 n GLY 46 N -1.40 -1.82 0.17 3.99 0.00 -0.32 -0.62 105.19 105.20 1s89 n GLY 46 Ca 0.08 0.54 -0.13 0.00 0.00 0.00 0.00 46.02 46.51 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 0.80 -0.49 2.61 2.02 -1.86 -2.91 112.91 113.08 1s89 h THR 47 Ca 0.05 -0.52 0.08 0.00 0.77 0.00 0.00 66.41 66.78 1s89 h THR 47 Cb 0.12 1.08 -0.06 0.00 -1.74 0.00 0.00 68.15 67.55 1s89 h THR 47 CO -0.27 0.11 0.13 0.74 0.37 0.00 0.00 175.52 176.60 1s89 h THR 48 N -0.62 0.77 -0.61 3.16 2.02 -1.82 -2.30 112.91 113.50 1s89 h THR 48 Ca -0.04 -0.10 -0.00 0.00 0.77 0.00 0.00 66.41 67.04 1s89 h THR 48 Cb 0.44 0.46 -0.03 0.00 -1.74 0.00 0.00 68.15 67.29 1s89 h THR 48 CO 0.06 0.05 0.36 1.23 0.37 0.00 0.00 175.52 177.59 1s89 h GLY 49 N 0.28 0.88 0.96 2.16 0.00 -0.90 -2.50 103.07 103.95 1s89 h GLY 49 Ca 0.24 -0.37 -0.04 0.00 0.00 0.00 0.00 47.33 47.16 1s89 h GLY 49 CO -0.29 0.36 0.11 3.43 0.00 0.00 0.00 176.54 180.15 1s89 h ASN 50 N 0.82 0.68 -0.52 0.19 2.35 -1.28 -2.14 115.58 115.68 1s89 h ASN 50 Ca 0.22 -0.23 0.01 0.00 -0.55 0.00 0.00 56.30 55.75 1s89 h ASN 50 Cb -0.02 -0.18 -0.03 0.00 0.05 0.00 0.00 38.32 38.15 1s89 h ASN 50 CO -0.04 0.73 0.34 -0.07 -1.65 0.00 0.00 177.43 176.74 1s89 h LEU 51 N 0.60 0.58 0.06 1.61 3.38 -1.33 0.62 115.31 120.83 1s89 h LEU 51 Ca 0.14 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1s89 h LEU 51 Cb 0.31 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 40.92 1s89 h LEU 51 CO 0.00 0.42 -0.05 0.40 0.09 0.00 0.00 178.44 179.30 1s89 h ILE 52 N 0.69 0.90 -0.31 1.22 2.04 -1.30 -2.39 117.51 118.35 1s89 h ILE 52 Ca 0.19 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.96 1s89 h ILE 52 Cb -0.06 0.90 -0.01 0.00 -0.74 0.00 0.00 36.82 36.90 1s89 h ILE 52 CO -0.05 0.00 -0.21 0.77 0.00 0.00 0.00 178.15 178.66 1s89 h SER 53 N -0.11 0.58 0.00 1.72 4.64 -1.21 0.19 113.55 119.35 1s89 h SER 53 Ca -0.00 -0.19 0.00 0.00 -0.47 0.00 0.00 61.79 61.13 1s89 h SER 53 Cb 0.10 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 1s89 h SER 53 CO -0.00 0.79 0.00 0.54 -0.87 0.00 0.00 176.83 177.29 1s89 n ARG 54 N -4.13 0.80 0.00 4.77 3.00 0.19 -0.66 116.66 120.64 1s89 n ARG 54 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 1s89 n ARG 54 Cb 0.39 -1.10 0.00 0.00 0.00 0.00 0.00 32.46 31.76 1s89 n ARG 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1s89 n ALA 55 N -0.60 1.10 0.23 7.54 0.00 -0.89 -4.85 120.51 123.04 1s89 n ALA 55 Ca 0.04 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.52 1s89 n ALA 55 Cb 0.02 0.05 -0.06 0.00 0.00 0.00 0.00 19.45 19.46 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 -0.78 0.00 -0.87 0.00 -2.24 0.60 -4.98 114.28 106.00 1s89 n THR 56 Ca 0.00 -0.25 0.00 0.00 -2.27 0.00 0.00 64.05 61.53 1s89 n THR 56 Cb 0.10 0.67 0.00 0.00 -2.10 0.00 0.00 70.33 69.00 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 1.56 0.54 3.82 3.38 0.00 0.17 -4.98 105.19 109.68 1s89 n GLY 57 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.47 3.51 -0.27 1.61 1.00 -1.26 -5.00 119.30 118.42 1s89 s MET 58 Ca 0.00 1.07 -0.29 0.00 0.00 0.00 0.00 55.69 56.48 1s89 s MET 58 Cb 0.00 -2.07 0.01 0.00 0.00 0.00 0.00 34.83 32.78 1s89 s MET 58 CO 0.00 -0.64 1.04 1.21 0.00 0.00 0.00 175.02 176.63 1s89 s ASN 59 N -3.05 7.01 -0.11 3.03 3.04 -1.26 -4.41 114.94 119.19 1s89 s ASN 59 Ca 0.61 1.21 -0.00 0.00 0.04 0.00 0.00 52.86 54.71 1s89 s ASN 59 Cb -0.14 -2.54 0.02 0.00 -1.54 0.00 0.00 41.25 37.06 1s89 s ASN 59 CO 0.38 -0.76 -0.08 -0.69 -3.04 0.00 0.00 177.10 172.91 1s89 s VAL 60 N 3.38 1.06 -0.72 -5.21 1.01 -1.26 -4.34 120.40 114.32 1s89 s VAL 60 Ca 0.44 -0.32 -0.27 0.00 0.00 0.00 0.00 61.98 61.84 1s89 s VAL 60 Cb -0.14 -1.06 0.01 0.00 0.00 0.00 0.00 36.38 35.19 1s89 s VAL 60 CO 0.10 0.37 1.47 0.20 0.00 0.00 0.00 175.10 177.24 1s89 s ASN 61 N 1.63 5.91 -0.14 3.32 0.01 -0.07 -4.92 114.94 120.68 1s89 s ASN 61 Ca 0.04 -0.29 -0.22 0.00 -0.71 0.00 0.00 52.86 51.67 1s89 s ASN 61 Cb -0.13 -2.55 -0.03 0.00 0.41 0.00 0.00 41.25 38.95 1s89 s ASN 61 CO -0.08 -1.99 0.68 0.00 -1.51 0.00 0.00 177.10 174.20 1s89 s ALA 62 N 6.74 3.46 0.56 0.60 0.00 -1.26 -1.77 121.76 130.08 1s89 s ALA 62 Ca 0.45 -0.06 0.00 0.00 0.00 0.00 0.00 51.96 52.35 1s89 s ALA 62 Cb -0.09 -2.98 0.00 0.00 0.00 0.00 0.00 23.12 20.05 1s89 s ALA 62 CO 0.15 -0.35 0.00 -1.33 0.00 0.00 0.00 175.76 174.22 1s89 n MET 63 N 4.48 1.55 -1.80 0.00 0.00 0.15 -4.81 117.12 116.69 1s89 n MET 63 Ca -0.01 0.00 -0.31 0.00 0.00 0.00 0.00 57.70 57.39 1s89 n MET 63 Cb 0.50 0.00 0.04 0.00 0.00 0.00 0.00 33.22 33.76 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 3.01 0.52 4.03 1.43 -1.26 -1.22 118.68 125.19 1s89 s LEU 64 Ca 0.00 1.31 -0.22 0.00 -1.03 0.00 0.00 54.13 54.19 1s89 s LEU 64 Cb 0.00 -4.19 -0.06 0.00 0.03 0.00 0.00 46.19 41.96 1s89 s LEU 64 CO 0.00 -1.25 1.22 -0.24 0.23 0.00 0.00 176.35 176.31 1s89 n SER 65 N -2.98 2.09 -0.03 2.29 2.88 -1.26 -1.17 113.62 115.44 1s89 n SER 65 Ca 0.07 0.97 -0.10 0.00 -1.33 0.00 0.00 58.87 58.48 1s89 n SER 65 Cb 0.55 -1.50 -0.03 0.00 -0.75 0.00 0.00 64.21 62.49 1s89 n SER 65 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1s89 h GLY 66 N 1.37 -0.36 2.00 0.46 0.00 -1.92 0.10 103.07 104.73 1s89 h GLY 66 Ca -0.49 0.38 0.00 0.00 0.00 0.00 0.00 47.33 47.22 1s89 h GLY 66 CO 0.56 -0.21 0.00 -2.55 0.00 0.00 0.00 176.54 174.34 1s89 h PRO 67 N -0.34 0.00 -0.17 4.80 0.11 -1.96 -1.31 132.00 133.12 1s89 h PRO 67 Ca 0.12 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.23 1s89 h PRO 67 Cb 0.53 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.64 1s89 h PRO 67 CO -0.39 0.00 0.00 -1.33 -0.21 0.00 0.00 178.00 176.07 1s89 n MET 68 N -2.97 2.24 0.00 1.05 2.81 -0.47 -4.90 117.12 114.89 1s89 n MET 68 Ca -0.03 -1.84 0.00 0.00 -1.81 0.00 0.00 57.70 54.02 1s89 n MET 68 Cb 0.07 -1.47 0.00 0.00 -0.71 0.00 0.00 33.22 31.10 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 1.36 0.83 0.20 3.03 0.00 -0.51 -4.87 105.19 105.22 1s89 n GLY 69 Ca 0.17 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.17 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 0.60 0.82 -0.02 0.00 -0.66 -1.16 103.07 102.64 1s89 h GLY 70 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 47.33 47.38 1s89 h GLY 70 CO 0.00 -0.10 0.51 -0.55 0.00 0.00 0.00 176.54 176.40 1s89 h ASP 71 N 0.20 0.83 0.38 0.19 3.45 -1.80 -1.00 116.42 118.67 1s89 h ASP 71 Ca 0.26 0.00 -0.13 0.00 0.43 0.00 0.00 57.03 57.59 1s89 h ASP 71 Cb 0.37 -0.17 -0.01 0.00 -0.56 0.00 0.00 39.33 38.95 1s89 h ASP 71 CO -0.37 0.56 -0.56 1.56 -1.57 0.00 0.00 179.24 178.86 1s89 h GLN 72 N 0.97 0.19 -0.40 3.56 4.20 -1.73 0.47 115.11 122.37 1s89 h GLN 72 Ca 0.34 -0.12 -0.03 0.00 0.06 0.00 0.00 58.65 58.89 1s89 h GLN 72 Cb 0.07 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 27.85 1s89 h GLN 72 CO -0.14 0.70 0.13 1.96 -0.67 0.00 0.00 178.83 180.81 1s89 h GLN 73 N 0.15 0.63 -0.71 1.46 4.20 -0.55 0.14 115.11 120.42 1s89 h GLN 73 Ca -0.00 -0.13 -0.05 0.00 0.06 0.00 0.00 58.65 58.53 1s89 h GLN 73 Cb 1.03 -0.09 -0.03 0.00 0.30 0.00 0.00 27.48 28.69 1s89 h GLN 73 CO 0.08 0.62 0.26 0.28 -0.67 0.00 0.00 178.83 179.40 1s89 h VAL 74 N 0.51 1.25 -0.05 -0.54 2.07 -1.01 -1.87 116.25 116.62 1s89 h VAL 74 Ca 0.13 -0.83 0.02 0.00 0.82 0.00 0.00 66.70 66.85 1s89 h VAL 74 Cb 0.25 0.45 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 1s89 h VAL 74 CO -0.00 0.33 -0.08 1.23 0.02 0.00 0.00 177.57 179.06 1s89 h GLY 75 N 1.03 -0.05 0.53 2.17 0.00 -0.31 -1.43 103.07 105.00 1s89 h GLY 75 Ca 0.23 0.10 0.07 0.00 0.00 0.00 0.00 47.33 47.73 1s89 h GLY 75 CO -0.01 -0.09 0.15 0.00 0.00 0.00 0.00 176.54 176.58 1s89 h ALA 76 N 0.90 0.55 -0.75 3.60 0.00 -0.50 -1.97 119.26 121.10 1s89 h ALA 76 Ca 0.05 0.07 0.07 0.00 0.00 0.00 0.00 54.91 55.09 1s89 h ALA 76 Cb 0.19 0.06 -0.06 0.00 0.00 0.00 0.00 17.79 17.98 1s89 h ALA 76 CO -0.12 -0.25 0.43 -0.07 0.00 0.00 0.00 179.25 179.25 1s89 h LEU 77 N 0.31 0.65 0.20 0.00 3.38 -0.90 -0.94 115.31 118.01 1s89 h LEU 77 Ca 0.22 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.21 1s89 h LEU 77 Cb 0.24 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.90 1s89 h LEU 77 CO -0.24 0.41 -0.10 0.40 0.09 0.00 0.00 178.44 179.00 1s89 h ILE 78 N 0.78 0.81 -0.02 1.22 2.04 -0.57 0.85 117.51 122.62 1s89 h ILE 78 Ca 0.34 -0.04 0.01 0.00 1.00 0.00 0.00 64.86 66.16 1s89 h ILE 78 Cb 0.21 0.84 -0.00 0.00 -0.74 0.00 0.00 36.82 37.13 1s89 h ILE 78 CO -0.19 0.01 0.02 0.77 0.00 0.00 0.00 178.15 178.76 1s89 h SER 79 N -0.29 0.00 0.34 1.72 4.64 -0.98 0.29 113.55 119.26 1s89 h SER 79 Ca -0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 1s89 h SER 79 Cb 0.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.31 1s89 h SER 79 CO 0.05 0.00 -0.05 -0.62 -0.87 0.00 0.00 176.83 175.33 1s89 n GLU 80 N -4.41 0.72 -1.42 4.77 1.02 -0.39 -4.91 120.64 116.02 1s89 n GLU 80 Ca -0.02 -0.15 -0.05 0.00 -0.02 0.00 0.00 57.16 56.91 1s89 n GLU 80 Cb 0.11 -1.50 -0.02 0.00 -0.02 0.00 0.00 31.44 30.02 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 1.22 0.58 0.13 0.62 0.00 0.10 -4.92 105.19 102.92 1s89 n GLY 81 Ca 0.16 -0.80 0.11 0.00 0.00 0.00 0.00 46.02 45.49 1s89 n GLY 81 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s89 n LYS 82 N -2.45 0.33 -5.05 1.61 5.02 0.21 -4.84 118.16 112.99 1s89 n LYS 82 Ca -0.05 -0.26 -0.32 0.00 -2.02 0.00 0.00 58.31 55.66 1s89 n LYS 82 Cb 0.27 -1.49 -0.16 0.00 -0.02 0.00 0.00 35.03 33.63 1s89 n LYS 82 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1s89 s ILE 83 N -2.85 2.47 -0.12 -0.18 -1.09 -1.22 -4.76 121.20 113.44 1s89 s ILE 83 Ca 0.12 -0.88 0.12 0.00 -2.23 0.00 0.00 60.65 57.78 1s89 s ILE 83 Cb 0.17 -1.98 -0.18 0.00 -1.58 0.00 0.00 42.46 38.90 1s89 s ILE 83 CO 0.75 0.55 0.08 0.47 -1.23 0.00 0.00 174.94 175.56 1s89 n ASP 84 N 3.38 1.60 -3.90 3.58 8.00 -0.17 -4.74 116.55 124.31 1s89 n ASP 84 Ca -0.18 0.00 -0.14 0.00 0.71 0.00 0.00 54.79 55.17 1s89 n ASP 84 Cb 0.53 0.92 -0.14 0.00 -0.02 0.00 0.00 41.12 42.40 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 -2.40 0.19 -0.14 2.53 1.01 -1.06 -3.77 120.40 116.76 1s89 s VAL 85 Ca -0.07 -0.08 0.01 0.00 0.00 0.00 0.00 61.98 61.85 1s89 s VAL 85 Cb 0.05 -0.18 0.02 0.00 0.00 0.00 0.00 36.38 36.26 1s89 s VAL 85 CO 0.57 0.07 -0.16 -0.22 0.00 0.00 0.00 175.10 175.35 1s89 s LEU 86 N 0.10 1.82 -0.36 3.92 2.96 -0.81 -0.61 118.68 125.70 1s89 s LEU 86 Ca -0.01 -0.50 -0.03 0.00 -0.22 0.00 0.00 54.13 53.37 1s89 s LEU 86 Cb -0.03 -1.23 0.08 0.00 0.50 0.00 0.00 46.19 45.52 1s89 s LEU 86 CO -0.00 -0.00 0.12 -0.63 -1.32 0.00 0.00 176.35 174.51 1s89 s ILE 87 N 1.18 3.19 -0.32 6.68 -1.09 -0.32 -1.17 121.20 129.35 1s89 s ILE 87 Ca -0.01 -1.75 0.02 0.00 -2.23 0.00 0.00 60.65 56.68 1s89 s ILE 87 Cb -0.14 -3.04 0.10 0.00 -1.58 0.00 0.00 42.46 37.80 1s89 s ILE 87 CO -0.06 -0.44 0.05 0.12 -1.23 0.00 0.00 174.94 173.38 1s89 s PHE 88 N 1.19 3.01 -1.02 3.97 5.99 0.46 -1.32 117.98 130.27 1s89 s PHE 88 Ca 0.03 -2.49 -0.16 0.00 0.00 0.00 0.00 56.93 54.31 1s89 s PHE 88 Cb -0.21 -2.41 0.17 0.00 0.00 0.00 0.00 43.02 40.56 1s89 s PHE 88 CO -0.03 -0.91 1.18 -0.06 -0.00 0.00 0.00 175.22 175.40 1s89 s PHE 89 N 1.17 3.41 0.34 10.12 2.99 -0.47 -4.07 117.98 131.47 1s89 s PHE 89 Ca 0.08 -1.81 -0.12 0.00 0.00 0.00 0.00 56.93 55.09 1s89 s PHE 89 Cb -0.18 -4.20 -0.07 0.00 0.00 0.00 0.00 43.02 38.56 1s89 s PHE 89 CO -0.13 -1.35 0.71 1.67 -0.00 0.00 0.00 175.22 176.11 1s89 s TRP 90 N 1.71 3.43 -0.49 0.36 1.48 -1.26 -2.21 118.94 121.96 1s89 s TRP 90 Ca 0.34 1.05 -0.28 0.00 -1.06 0.00 0.00 56.10 56.14 1s89 s TRP 90 Cb -0.05 -2.42 0.02 0.00 -1.16 0.00 0.00 33.47 29.85 1s89 s TRP 90 CO -0.06 0.05 1.36 0.34 -4.06 0.00 0.00 176.95 174.57 1s89 s ASP 91 N -2.71 6.30 0.00 -2.66 -1.08 -1.26 -4.87 116.67 110.39 1s89 s ASP 91 Ca 0.51 0.52 0.23 0.00 -0.52 0.00 0.00 52.55 53.29 1s89 s ASP 91 Cb -0.10 -2.54 1.19 0.00 -1.46 0.00 0.00 42.92 40.00 1s89 s ASP 91 CO 0.24 -1.52 1.79 -0.81 0.52 0.00 0.00 175.17 175.40 1s89 n PRO 92 N 8.29 1.23 -0.02 4.34 -0.04 -1.26 -3.70 135.00 143.83 1s89 n PRO 92 Ca 0.14 -0.34 0.01 0.00 -0.04 0.00 0.00 63.50 63.27 1s89 n PRO 92 Cb 0.49 -1.38 0.02 0.00 -0.04 0.00 0.00 33.50 32.59 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 -0.49 1.60 -3.70 1.53 4.77 -1.26 -5.02 117.00 114.43 1s89 n LEU 93 Ca 0.17 -1.73 -0.11 0.00 -0.03 0.00 0.00 56.01 54.31 1s89 n LEU 93 Cb 0.16 -0.05 -0.12 0.00 -2.33 0.00 0.00 43.42 41.09 1s89 n LEU 93 CO 0.13 0.42 -0.02 0.20 -1.33 0.00 0.00 177.39 176.80 1s89 s ASN 94 N -1.04 -0.37 0.18 -1.43 0.01 -1.24 -5.13 114.94 105.92 1s89 s ASN 94 Ca 0.04 0.76 -0.30 0.00 -0.71 0.00 0.00 52.86 52.65 1s89 s ASN 94 Cb 0.03 0.69 -0.09 0.00 0.41 0.00 0.00 41.25 42.29 1s89 s ASN 94 CO 0.00 -0.19 1.34 0.00 -1.51 0.00 0.00 177.10 176.74 1s89 s ALA 95 N 1.49 3.55 0.15 0.60 0.00 -1.26 -4.83 121.76 121.46 1s89 s ALA 95 Ca -0.08 1.12 0.10 0.00 0.00 0.00 0.00 51.96 53.10 1s89 s ALA 95 Cb -0.09 -3.50 -0.04 0.00 0.00 0.00 0.00 23.12 19.48 1s89 s ALA 95 CO -0.11 -0.57 -0.18 0.14 0.00 0.00 0.00 175.76 175.04 1s89 s VAL 96 N 0.34 2.75 0.33 0.00 -7.23 -1.26 -5.05 120.40 110.29 1s89 s VAL 96 Ca 0.59 -1.67 0.06 0.00 -1.81 0.00 0.00 61.98 59.15 1s89 s VAL 96 Cb -0.37 -2.29 0.11 0.00 0.56 0.00 0.00 36.38 34.39 1s89 s VAL 96 CO 0.37 0.01 1.82 1.55 -0.31 0.00 0.00 175.10 178.54 1s89 h PRO 97 N 3.48 0.38 -1.29 4.82 0.13 -2.03 -3.00 132.00 134.49 1s89 h PRO 97 Ca -0.49 -0.11 -0.40 0.00 -0.87 0.00 0.00 66.00 64.13 1s89 h PRO 97 Cb 1.18 -0.04 -0.18 0.00 0.13 0.00 0.00 31.00 32.09 1s89 h PRO 97 CO 0.47 0.55 0.52 0.27 -0.23 0.00 0.00 178.00 179.58 1s89 n ASN 98 N -4.19 6.08 -0.09 1.44 6.94 -1.26 -4.62 115.26 119.56 1s89 n ASN 98 Ca -0.00 -3.22 -0.07 0.00 -0.02 0.00 0.00 54.58 51.27 1s89 n ASN 98 Cb 0.33 -0.96 0.01 0.00 -2.36 0.00 0.00 39.78 36.80 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 1.40 0.07 -0.84 0.53 -0.00 -1.96 -1.13 116.42 114.49 1s89 h ASP 99 Ca 0.39 0.04 -0.00 0.00 -0.00 0.00 0.00 57.03 57.46 1s89 h ASP 99 Cb 1.17 0.04 -0.04 0.00 -0.00 0.00 0.00 39.33 40.50 1s89 h ASP 99 CO 0.94 0.08 0.52 1.55 -0.00 0.00 0.00 179.24 182.32 1s89 h PRO 100 N 0.22 1.14 -0.61 0.28 0.13 -1.90 -1.52 132.00 129.75 1s89 h PRO 100 Ca 0.15 -0.10 -0.00 0.00 -0.87 0.00 0.00 66.00 65.18 1s89 h PRO 100 Cb 0.14 -0.24 -0.03 0.00 0.13 0.00 0.00 31.00 31.00 1s89 h PRO 100 CO -0.17 0.79 0.38 -0.44 -0.23 0.00 0.00 178.00 178.33 1s89 h ASP 101 N 1.17 0.72 -0.08 1.44 5.19 -1.80 0.22 116.42 123.28 1s89 h ASP 101 Ca 0.31 -0.05 0.01 0.00 -0.62 0.00 0.00 57.03 56.68 1s89 h ASP 101 Cb -0.06 -0.18 -0.01 0.00 0.18 0.00 0.00 39.33 39.26 1s89 h ASP 101 CO -0.06 0.55 0.03 0.58 -3.12 0.00 0.00 179.24 177.22 1s89 h VAL 102 N 0.82 0.98 -0.55 -1.35 2.07 -0.61 -0.56 116.25 117.06 1s89 h VAL 102 Ca 0.22 -0.02 -0.08 0.00 0.82 0.00 0.00 66.70 67.63 1s89 h VAL 102 Cb -0.05 0.91 -0.02 0.00 -1.52 0.00 0.00 31.29 30.61 1s89 h VAL 102 CO -0.04 0.01 0.01 0.11 0.02 0.00 0.00 177.57 177.67 1s89 h LYS 103 N 0.07 0.93 -0.41 1.57 6.56 -0.97 -1.96 116.57 122.35 1s89 h LYS 103 Ca 0.03 -0.27 -0.09 0.00 -1.06 0.00 0.00 60.65 59.26 1s89 h LYS 103 Cb 0.02 -0.10 -0.02 0.00 -0.57 0.00 0.00 32.23 31.56 1s89 h LYS 103 CO -0.04 0.92 -0.12 0.00 -2.06 0.00 0.00 179.45 178.15 1s89 h ALA 104 N 1.14 1.03 -0.31 3.86 0.00 -0.32 -0.23 119.26 124.43 1s89 h ALA 104 Ca 0.16 -0.31 -0.18 0.00 0.00 0.00 0.00 54.91 54.58 1s89 h ALA 104 Cb 0.50 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 1s89 h ALA 104 CO 0.02 0.59 -0.52 1.25 0.00 0.00 0.00 179.25 180.59 1s89 h LEU 105 N 0.66 0.99 -0.87 0.00 5.85 -0.88 -2.05 115.31 119.02 1s89 h LEU 105 Ca 0.11 -0.52 -0.10 0.00 0.84 0.00 0.00 57.88 58.21 1s89 h LEU 105 Cb 0.58 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 1s89 h LEU 105 CO 0.04 1.32 -0.28 -0.07 -0.34 0.00 0.00 178.44 179.10 1s89 h LEU 106 N 0.69 0.52 -0.25 2.25 3.38 -1.21 -1.91 115.31 118.77 1s89 h LEU 106 Ca 0.02 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 57.80 1s89 h LEU 106 Cb 1.13 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.72 1s89 h LEU 106 CO 0.12 0.78 0.12 -0.09 0.09 0.00 0.00 178.44 179.46 1s89 h ARG 107 N 0.44 0.36 -0.75 1.13 2.43 -0.87 -2.23 114.38 114.90 1s89 h ARG 107 Ca 0.06 -0.05 -0.05 0.00 -0.81 0.00 0.00 59.98 59.12 1s89 h ARG 107 Cb 0.72 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 30.18 1s89 h ARG 107 CO 0.06 0.36 0.26 -0.07 -1.51 0.00 0.00 179.97 179.06 1s89 h LEU 108 N 0.27 1.06 -1.43 3.80 3.38 -1.18 -0.40 115.31 120.81 1s89 h LEU 108 Ca 0.09 -0.18 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 1s89 h LEU 108 Cb 0.12 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 1s89 h LEU 108 CO -0.01 0.96 0.03 0.00 0.09 0.00 0.00 178.44 179.51 1s89 h ALA 109 N 1.18 1.54 -0.07 1.53 0.00 -1.18 -0.18 119.26 122.08 1s89 h ALA 109 Ca 0.24 -0.14 -0.06 0.00 0.00 0.00 0.00 54.91 54.95 1s89 h ALA 109 Cb 0.26 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1s89 h ALA 109 CO -0.01 0.34 -0.19 1.15 0.00 0.00 0.00 179.25 180.53 1s89 h THR 110 N 0.40 1.43 -0.25 0.00 2.02 -0.78 -2.74 112.91 112.99 1s89 h THR 110 Ca 0.09 -1.56 0.04 0.00 0.77 0.00 0.00 66.41 65.75 1s89 h THR 110 Cb 0.22 2.28 -0.04 0.00 -1.74 0.00 0.00 68.15 68.87 1s89 h THR 110 CO 0.00 0.44 0.01 0.58 0.37 0.00 0.00 175.52 176.92 1s89 h VAL 111 N -0.26 0.83 -0.02 3.16 2.07 -0.59 -2.32 116.25 119.12 1s89 h VAL 111 Ca -0.01 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.48 1s89 h VAL 111 Cb 0.81 0.73 0.00 0.00 -1.52 0.00 0.00 31.29 31.31 1s89 h VAL 111 CO 0.04 0.02 0.00 0.79 0.02 0.00 0.00 177.57 178.44 1s89 n TRP 112 N -5.14 0.03 -3.77 1.57 7.02 -0.12 -4.55 117.44 112.48 1s89 n TRP 112 Ca -0.01 -0.01 -0.25 0.00 -1.02 0.00 0.00 57.50 56.20 1s89 n TRP 112 Cb 0.13 0.00 0.02 0.00 -2.42 0.00 0.00 31.31 29.04 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 -0.64 -2.14 -4.72 -0.99 5.15 -0.88 -4.84 115.26 106.20 1s89 n ASN 113 Ca 0.14 -0.94 -0.25 0.00 -0.60 0.00 0.00 54.58 52.93 1s89 n ASN 113 Cb 0.09 -3.56 -0.07 0.00 -0.53 0.00 0.00 39.78 35.72 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 -3.71 4.00 0.18 -1.44 -4.36 -1.11 -4.89 121.20 109.87 1s89 s ILE 114 Ca 0.14 -1.40 -0.32 0.00 -0.26 0.00 0.00 60.65 58.82 1s89 s ILE 114 Cb -0.05 -3.06 -0.11 0.00 1.25 0.00 0.00 42.46 40.49 1s89 s ILE 114 CO 0.85 -0.18 1.72 -2.84 0.24 0.00 0.00 174.94 174.72 1s89 s PRO 115 N -3.23 4.14 -0.02 0.37 0.02 -1.25 -4.84 135.00 130.19 1s89 s PRO 115 Ca 0.30 2.55 0.02 0.00 0.02 0.00 0.00 61.00 63.89 1s89 s PRO 115 Cb -0.09 -3.22 0.01 0.00 0.02 0.00 0.00 34.50 31.22 1s89 s PRO 115 CO 0.21 -0.75 -0.08 0.08 -0.33 0.00 0.00 177.00 176.14 1s89 s VAL 116 N 1.57 0.68 -0.07 3.83 1.01 -1.26 -1.92 120.40 124.23 1s89 s VAL 116 Ca 0.75 -0.30 0.03 0.00 0.00 0.00 0.00 61.98 62.47 1s89 s VAL 116 Cb -0.48 -0.62 0.01 0.00 0.00 0.00 0.00 36.38 35.29 1s89 s VAL 116 CO 0.33 0.22 -0.17 0.00 0.00 0.00 0.00 175.10 175.48 1s89 s ALA 117 N 0.26 1.58 -0.84 5.51 0.00 -0.32 -4.97 121.76 122.98 1s89 s ALA 117 Ca -0.04 -0.63 0.07 0.00 0.00 0.00 0.00 51.96 51.37 1s89 s ALA 117 Cb -0.08 -0.63 0.10 0.00 0.00 0.00 0.00 23.12 22.50 1s89 s ALA 117 CO 0.00 0.20 0.85 0.25 0.00 0.00 0.00 175.76 177.06 1s89 n THR 118 N 3.61 0.27 -3.95 0.00 -2.24 -1.26 -0.40 114.28 110.32 1s89 n THR 118 Ca -0.21 -0.64 -0.09 0.00 -2.27 0.00 0.00 64.05 60.84 1s89 n THR 118 Cb 0.52 0.98 -0.05 0.00 -2.10 0.00 0.00 70.33 69.68 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 -0.72 -0.12 0.11 3.42 2.20 -1.26 -4.36 114.94 114.20 1s89 s ASN 119 Ca 0.11 -0.84 -0.21 0.00 -0.94 0.00 0.00 52.86 50.98 1s89 s ASN 119 Cb 0.07 0.58 -0.10 0.00 -2.00 0.00 0.00 41.25 39.80 1s89 s ASN 119 CO 0.10 -1.12 1.76 0.58 -2.94 0.00 0.00 177.10 175.47 1s89 h VAL 120 N 2.25 1.03 -0.49 3.54 2.07 -1.98 -1.07 116.25 121.61 1s89 h VAL 120 Ca -0.26 -0.06 0.09 0.00 0.82 0.00 0.00 66.70 67.29 1s89 h VAL 120 Cb 1.25 0.86 -0.08 0.00 -1.52 0.00 0.00 31.29 31.80 1s89 h VAL 120 CO 0.36 0.03 0.01 0.00 0.02 0.00 0.00 177.57 177.99 1s89 h ALA 121 N 1.04 0.48 -0.38 1.67 0.00 -2.00 0.14 119.26 120.21 1s89 h ALA 121 Ca 0.05 0.14 -0.13 0.00 0.00 0.00 0.00 54.91 54.97 1s89 h ALA 121 Cb -0.02 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1s89 h ALA 121 CO -0.01 -0.38 -0.29 1.15 0.00 0.00 0.00 179.25 179.72 1s89 h THR 122 N 0.13 1.28 -0.93 0.00 2.02 -1.95 -2.60 112.91 110.86 1s89 h THR 122 Ca 0.25 -1.43 0.01 0.00 0.77 0.00 0.00 66.41 66.01 1s89 h THR 122 Cb 0.37 1.29 -0.05 0.00 -1.74 0.00 0.00 68.15 68.02 1s89 h THR 122 CO -0.40 0.48 0.61 0.00 0.37 0.00 0.00 175.52 176.58 1s89 h ALA 123 N 0.98 1.18 -0.38 6.16 0.00 -0.13 -1.51 119.26 125.56 1s89 h ALA 123 Ca 0.08 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.83 1s89 h ALA 123 Cb 0.83 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1s89 h ALA 123 CO 0.07 0.56 -0.13 -0.44 0.00 0.00 0.00 179.25 179.31 1s89 h ASP 124 N 1.25 0.77 -0.50 0.00 3.32 -0.60 -2.02 116.42 118.63 1s89 h ASP 124 Ca 0.34 -0.38 -0.06 0.00 0.02 0.00 0.00 57.03 56.95 1s89 h ASP 124 Cb -0.13 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.18 1s89 h ASP 124 CO -0.08 0.98 0.09 -0.26 -1.72 0.00 0.00 179.24 178.25 1s89 h PHE 125 N 0.56 0.93 -0.08 4.55 -1.00 -1.17 -2.38 116.94 118.36 1s89 h PHE 125 Ca 0.09 -0.11 -0.03 0.00 2.81 0.00 0.00 57.97 60.73 1s89 h PHE 125 Cb 0.66 -0.26 -0.00 0.00 3.61 0.00 0.00 35.95 39.96 1s89 h PHE 125 CO 0.05 0.80 -0.07 0.82 -1.61 0.00 0.00 178.31 178.31 1s89 h ILE 126 N 0.84 1.36 0.00 -0.55 2.04 -1.23 -2.71 117.51 117.26 1s89 h ILE 126 Ca 0.17 -1.19 -0.06 0.00 1.00 0.00 0.00 64.86 64.78 1s89 h ILE 126 Cb 0.38 1.98 -0.01 0.00 -0.74 0.00 0.00 36.82 38.43 1s89 h ILE 126 CO 0.01 0.33 -0.27 -0.29 0.00 0.00 0.00 178.15 177.93 1s89 h ILE 127 N -0.23 1.00 0.00 -0.67 2.10 -1.31 -2.71 117.51 115.69 1s89 h ILE 127 Ca 0.01 -1.01 0.00 0.00 1.08 0.00 0.00 64.86 64.95 1s89 h ILE 127 Cb 0.57 1.57 0.00 0.00 -1.09 0.00 0.00 36.82 37.87 1s89 h ILE 127 CO 0.02 0.27 -0.56 0.00 -1.08 0.00 0.00 178.15 176.80 1s89 n GLN 128 N -3.93 0.24 -1.69 2.19 6.02 -0.90 -4.86 117.38 114.45 1s89 n GLN 128 Ca -0.02 0.08 -0.44 0.00 -0.01 0.00 0.00 57.00 56.61 1s89 n GLN 128 Cb 0.35 -1.66 -0.03 0.00 1.02 0.00 0.00 30.24 29.92 1s89 n GLN 128 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1s89 n SER 129 N -2.01 3.17 -0.31 1.08 2.88 -1.02 -4.89 113.62 112.52 1s89 n SER 129 Ca 0.04 1.12 0.12 0.00 -1.33 0.00 0.00 58.87 58.82 1s89 n SER 129 Cb 0.42 -1.47 0.27 0.00 -0.75 0.00 0.00 64.21 62.67 1s89 n SER 129 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 1s89 h PRO 130 N 5.03 0.09 -0.91 -1.46 0.13 -1.91 -1.36 132.00 131.62 1s89 h PRO 130 Ca -0.45 -0.01 -0.02 0.00 -0.87 0.00 0.00 66.00 64.65 1s89 h PRO 130 Cb 1.25 -0.02 -0.01 0.00 0.13 0.00 0.00 31.00 32.35 1s89 h PRO 130 CO 0.82 0.06 0.03 0.72 -0.23 0.00 0.00 178.00 179.39 1s89 n HIS 131 N -5.37 0.59 0.20 1.56 8.25 -1.26 -3.87 115.22 115.32 1s89 n HIS 131 Ca 0.21 -0.29 0.09 0.00 -0.26 0.00 0.00 57.72 57.47 1s89 n HIS 131 Cb 0.68 -0.24 0.33 0.00 1.12 0.00 0.00 29.99 31.88 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 0.93 0.00 -0.01 4.41 3.57 -1.54 -3.11 116.94 121.19 1s89 h PHE 132 Ca 0.02 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.52 1s89 h PHE 132 Cb 0.98 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.72 1s89 h PHE 132 CO 0.31 0.25 -0.05 0.09 -2.23 0.00 0.00 178.31 176.68 1s89 n ASN 133 N -3.30 1.75 -4.99 0.41 3.02 -1.25 -4.73 115.26 106.18 1s89 n ASN 133 Ca 0.01 -1.38 -0.19 0.00 -0.03 0.00 0.00 54.58 53.00 1s89 n ASN 133 Cb 0.51 0.12 -0.00 0.00 -0.61 0.00 0.00 39.78 39.79 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 -1.04 5.89 -0.19 6.41 -0.00 -1.18 -4.54 116.67 122.03 1s89 s ASP 134 Ca 0.12 -0.24 -0.25 0.00 -0.00 0.00 0.00 52.55 52.19 1s89 s ASP 134 Cb 0.09 -1.14 -0.01 0.00 -0.00 0.00 0.00 42.92 41.85 1s89 s ASP 134 CO 0.17 -0.47 0.81 0.00 -0.00 0.00 0.00 175.17 175.68 1s89 s ALA 135 N -2.20 3.55 -0.00 5.23 0.00 -1.26 -4.11 121.76 122.96 1s89 s ALA 135 Ca 0.46 -0.04 0.06 0.00 0.00 0.00 0.00 51.96 52.45 1s89 s ALA 135 Cb -0.09 -3.22 -0.02 0.00 0.00 0.00 0.00 23.12 19.79 1s89 s ALA 135 CO 0.31 -0.71 -0.20 0.14 0.00 0.00 0.00 175.76 175.30 1s89 s VAL 136 N 2.29 1.58 0.00 0.00 -7.23 -0.69 -4.91 120.40 111.45 1s89 s VAL 136 Ca 0.36 -0.92 -0.19 0.00 -1.81 0.00 0.00 61.98 59.43 1s89 s VAL 136 Cb -0.16 -1.33 -0.06 0.00 0.56 0.00 0.00 36.38 35.39 1s89 s VAL 136 CO 0.11 0.39 0.53 -1.81 -0.31 0.00 0.00 175.10 174.01 1s89 s ASP 137 N -0.62 6.92 0.06 4.85 1.11 -1.26 0.81 116.67 128.54 1s89 s ASP 137 Ca 0.08 1.09 0.05 0.00 0.18 0.00 0.00 52.55 53.95 1s89 s ASP 137 Cb -0.08 -2.33 -0.03 0.00 1.07 0.00 0.00 42.92 41.56 1s89 s ASP 137 CO -0.00 0.19 -0.14 0.27 1.18 0.00 0.00 175.17 176.66 1s89 s ILE 138 N -0.53 1.10 0.02 0.77 -4.36 0.89 -4.95 121.20 114.14 1s89 s ILE 138 Ca 0.28 -1.23 -0.29 0.00 -0.26 0.00 0.00 60.65 59.15 1s89 s ILE 138 Cb -0.18 -1.05 -0.04 0.00 1.25 0.00 0.00 42.46 42.45 1s89 s ILE 138 CO 0.16 -0.17 0.94 -0.76 0.24 0.00 0.00 174.94 175.34 1s89 s LEU 139 N -1.59 4.40 0.12 0.37 1.43 -1.26 -1.08 118.68 121.06 1s89 s LEU 139 Ca -0.01 1.64 0.04 0.00 -1.03 0.00 0.00 54.13 54.76 1s89 s LEU 139 Cb -0.09 -3.51 -0.04 0.00 0.03 0.00 0.00 46.19 42.57 1s89 s LEU 139 CO 0.02 -0.19 -0.10 0.27 0.23 0.00 0.00 176.35 176.58 1s89 s ILE 140 N 0.71 0.99 0.28 -0.59 -4.36 0.89 -4.69 121.20 114.43 1s89 s ILE 140 Ca 0.49 -1.86 -0.30 0.00 -0.26 0.00 0.00 60.65 58.73 1s89 s ILE 140 Cb -0.21 -1.61 -0.10 0.00 1.25 0.00 0.00 42.46 41.79 1s89 s ILE 140 CO 0.27 -0.69 1.38 -2.16 0.24 0.00 0.00 174.94 173.99 1s89 s PRO 141 N -3.34 4.30 -0.81 0.37 0.04 -1.26 -0.09 135.00 134.21 1s89 s PRO 141 Ca 0.11 2.26 -0.26 0.00 0.04 0.00 0.00 61.00 63.15 1s89 s PRO 141 Cb 0.01 -3.10 0.04 0.00 0.04 0.00 0.00 34.50 31.48 1s89 s PRO 141 CO -0.01 -0.33 1.32 0.34 0.04 0.00 0.00 177.00 178.37 1s89 s ASP 142 N 0.06 6.25 0.23 6.66 -1.08 -0.81 -4.65 116.67 123.33 1s89 s ASP 142 Ca 0.55 -0.72 -0.07 0.00 -0.52 0.00 0.00 52.55 51.80 1s89 s ASP 142 Cb -0.41 -2.56 0.20 0.00 -1.46 0.00 0.00 42.92 38.69 1s89 s ASP 142 CO 0.47 -1.75 1.82 0.22 0.52 0.00 0.00 175.17 176.45 1s89 h TYR 143 N 9.97 1.22 -0.36 -5.34 3.20 -1.90 -2.11 116.97 121.64 1s89 h TYR 143 Ca -0.15 -0.06 0.07 0.00 3.14 0.00 0.00 58.73 61.72 1s89 h TYR 143 Cb 1.04 -0.38 -0.06 0.00 1.54 0.00 0.00 36.73 38.87 1s89 h TYR 143 CO 1.17 0.88 -0.03 1.96 -1.64 0.00 0.00 178.16 180.50 1s89 h GLN 144 N 1.21 0.06 -0.29 1.82 7.50 -2.00 0.22 115.11 123.64 1s89 h GLN 144 Ca 0.29 -0.00 -0.15 0.00 0.50 0.00 0.00 58.65 59.29 1s89 h GLN 144 Cb 0.11 -0.01 -0.01 0.00 0.05 0.00 0.00 27.48 27.62 1s89 h GLN 144 CO -0.04 0.04 -0.43 0.07 -1.50 0.00 0.00 178.83 176.97 1s89 h ARG 145 N 0.07 0.74 -0.70 1.46 -0.00 -1.95 -2.10 114.38 111.89 1s89 h ARG 145 Ca 0.17 -0.40 -0.02 0.00 -0.00 0.00 0.00 59.98 59.73 1s89 h ARG 145 Cb 0.25 0.02 -0.03 0.00 -0.00 0.00 0.00 29.97 30.21 1s89 h ARG 145 CO -0.31 1.03 0.34 -0.92 -0.00 0.00 0.00 179.97 180.10 1s89 h TYR 146 N 0.60 1.00 0.03 4.08 3.20 -0.69 -1.88 116.97 123.31 1s89 h TYR 146 Ca 0.04 -0.05 -0.00 0.00 3.14 0.00 0.00 58.73 61.86 1s89 h TYR 146 Cb 0.99 -0.31 0.00 0.00 1.54 0.00 0.00 36.73 38.95 1s89 h TYR 146 CO 0.05 0.74 -0.01 1.25 -1.64 0.00 0.00 178.16 178.55 1s89 h LEU 147 N 0.97 -0.03 -1.13 2.82 5.85 -0.52 -2.91 115.31 120.36 1s89 h LEU 147 Ca 0.24 -0.34 0.20 0.00 0.84 0.00 0.00 57.88 58.82 1s89 h LEU 147 Cb 0.11 0.01 -0.10 0.00 0.37 0.00 0.00 40.66 41.05 1s89 h LEU 147 CO -0.03 0.33 0.62 0.00 -0.34 0.00 0.00 178.44 179.01 1s89 h ALA 148 N 0.55 1.82 -0.26 1.25 0.00 -1.22 -0.37 119.26 121.04 1s89 h ALA 148 Ca -0.00 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1s89 h ALA 148 Cb 0.37 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1s89 h ALA 148 CO 0.01 -0.18 0.04 -0.44 0.00 0.00 0.00 179.25 178.68 1s89 h ASP 149 N 0.67 0.41 -0.70 0.00 3.45 -1.29 -2.76 116.42 116.21 1s89 h ASP 149 Ca 0.56 -0.26 0.13 0.00 0.43 0.00 0.00 57.03 57.89 1s89 h ASP 149 Cb 1.00 -0.11 -0.04 0.00 -0.56 0.00 0.00 39.33 39.62 1s89 h ASP 149 CO -0.34 0.57 0.47 0.03 -1.57 0.00 0.00 179.24 178.40 1s89 h ARG 150 N 0.24 0.38 -0.64 3.56 2.47 -0.89 -1.69 114.38 117.81 1s89 h ARG 150 Ca 0.08 -0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.78 1s89 h ARG 150 Cb 0.34 -0.09 0.00 0.00 -1.65 0.00 0.00 29.97 28.57 1s89 h ARG 150 CO 0.01 0.25 0.00 1.28 0.56 0.00 0.00 179.97 182.07 1s89 n LEU 151 N -4.47 4.52 0.00 3.04 7.99 -0.82 -5.12 117.00 122.14 1s89 n LEU 151 Ca 0.13 -2.28 0.02 0.00 -0.01 0.00 0.00 56.01 53.87 1s89 n LEU 151 Cb 0.49 -0.58 0.12 0.00 -0.11 0.00 0.00 43.42 43.34 1s89 n LEU 151 CO 0.33 0.69 0.36 0.29 -1.51 0.00 0.00 177.39 177.55