#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 0.51 0.14 2.12 2.56 -1.26 -5.13 118.70 117.64 1s89 s GLU 2 Ca 0.00 0.93 0.08 0.00 0.00 0.00 0.00 54.97 55.98 1s89 s GLU 2 Cb 0.00 0.32 -0.04 0.00 2.00 0.00 0.00 34.13 36.41 1s89 s GLU 2 CO 0.00 -0.59 -0.12 -0.51 -0.56 0.00 0.00 175.26 173.49 1s89 s LEU 3 N 2.78 2.94 0.00 2.70 1.43 -1.26 -1.12 118.68 126.15 1s89 s LEU 3 Ca 0.17 -0.50 0.00 0.00 -1.03 0.00 0.00 54.13 52.76 1s89 s LEU 3 Cb -0.15 -1.70 0.00 0.00 0.03 0.00 0.00 46.19 44.37 1s89 s LEU 3 CO -0.19 0.15 0.00 1.07 0.23 0.00 0.00 176.35 177.60 1s89 n THR 4 N 0.46 0.00 -3.96 5.49 5.66 0.72 -4.73 114.28 117.92 1s89 n THR 4 Ca -0.13 0.00 -0.10 0.00 -3.05 0.00 0.00 64.05 60.78 1s89 n THR 4 Cb 0.54 0.00 -0.12 0.00 -1.55 0.00 0.00 70.33 69.20 1s89 n THR 4 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 1s89 s THR 5 N 0.15 0.09 0.06 1.09 -1.32 -1.26 -1.86 115.64 112.59 1s89 s THR 5 Ca 0.00 -0.73 0.05 0.00 -1.21 0.00 0.00 61.69 59.80 1s89 s THR 5 Cb 0.00 -0.22 -0.03 0.00 -1.51 0.00 0.00 72.50 70.75 1s89 s THR 5 CO 0.00 -0.40 -0.14 -0.60 -2.21 0.00 0.00 174.62 171.27 1s89 s ARG 6 N -1.17 0.88 -0.30 7.08 3.52 -0.23 -4.88 118.95 123.83 1s89 s ARG 6 Ca -0.13 -0.88 -0.07 0.00 -0.13 0.00 0.00 55.73 54.52 1s89 s ARG 6 Cb -0.08 -0.89 0.01 0.00 -1.56 0.00 0.00 34.95 32.43 1s89 s ARG 6 CO -0.01 0.21 0.10 0.99 -0.81 0.00 0.00 175.30 175.78 1s89 s THR 7 N -1.09 4.05 0.07 4.11 2.01 -1.26 0.04 115.64 123.58 1s89 s THR 7 Ca -0.00 -0.70 -0.31 0.00 0.31 0.00 0.00 61.69 60.99 1s89 s THR 7 Cb -0.09 -3.11 -0.06 0.00 0.01 0.00 0.00 72.50 69.25 1s89 s THR 7 CO 0.02 0.05 1.22 -0.76 -0.69 0.00 0.00 174.62 174.46 1s89 s LEU 8 N 1.51 4.37 0.73 4.42 1.43 0.18 -4.87 118.68 126.45 1s89 s LEU 8 Ca 0.02 2.06 -0.12 0.00 -1.03 0.00 0.00 54.13 55.06 1s89 s LEU 8 Cb -0.17 -3.58 0.04 0.00 0.03 0.00 0.00 46.19 42.50 1s89 s LEU 8 CO 0.03 -0.49 1.11 -2.16 0.23 0.00 0.00 176.35 175.07 1s89 s PRO 9 N 1.02 2.40 0.26 1.29 0.04 -1.26 -1.40 135.00 137.35 1s89 s PRO 9 Ca 0.59 1.30 -0.05 0.00 0.04 0.00 0.00 61.00 62.88 1s89 s PRO 9 Cb -0.30 -1.91 0.31 0.00 0.04 0.00 0.00 34.50 32.64 1s89 s PRO 9 CO 0.30 -1.55 1.89 0.00 0.04 0.00 0.00 177.00 177.68 1s89 h ALA 10 N -0.68 1.25 -1.89 8.56 0.00 -1.85 -3.31 119.26 121.34 1s89 h ALA 10 Ca -0.45 -0.11 -0.68 0.00 0.00 0.00 0.00 54.91 53.66 1s89 h ALA 10 Cb 1.24 -0.34 -0.18 0.00 0.00 0.00 0.00 17.79 18.51 1s89 h ALA 10 CO 0.52 0.62 0.36 0.50 0.00 0.00 0.00 179.25 181.24 1s89 s ARG 11 N -5.81 3.19 0.42 0.00 3.52 -1.26 -4.28 118.95 114.73 1s89 s ARG 11 Ca -0.12 -1.32 -0.24 0.00 -0.13 0.00 0.00 55.73 53.92 1s89 s ARG 11 Cb 0.17 -4.37 -0.08 0.00 -1.56 0.00 0.00 34.95 29.11 1s89 s ARG 11 CO 0.81 -1.65 1.14 0.15 -0.81 0.00 0.00 175.30 174.95 1s89 s LYS 12 N 2.93 3.96 -0.49 5.12 -0.14 -1.25 -4.71 119.74 125.17 1s89 s LYS 12 Ca 0.18 1.74 -0.16 0.00 -1.36 0.00 0.00 55.97 56.37 1s89 s LYS 12 Cb -0.18 -2.53 0.07 0.00 -1.68 0.00 0.00 37.83 33.51 1s89 s LYS 12 CO 0.04 -0.38 0.46 -1.01 -0.76 0.00 0.00 175.35 173.70 1s89 s HIS 13 N -1.52 3.19 -0.18 3.18 3.76 -1.26 -0.64 115.29 121.82 1s89 s HIS 13 Ca 0.60 -0.85 -0.08 0.00 -0.15 0.00 0.00 55.06 54.57 1s89 s HIS 13 Cb -0.28 -3.30 -0.04 0.00 1.11 0.00 0.00 32.58 30.07 1s89 s HIS 13 CO 0.34 -0.87 0.09 0.42 -0.85 0.00 0.00 174.74 173.87 1s89 s ILE 14 N 1.89 5.05 -0.17 0.60 1.01 0.80 -0.24 121.20 130.13 1s89 s ILE 14 Ca 0.07 0.06 -0.06 0.00 0.00 0.00 0.00 60.65 60.71 1s89 s ILE 14 Cb -0.23 -3.27 -0.04 0.00 0.01 0.00 0.00 42.46 38.93 1s89 s ILE 14 CO 0.08 0.47 0.03 0.00 0.00 0.00 0.00 174.94 175.52 1s89 s ALA 15 N 0.21 3.30 -0.18 9.38 0.00 -0.38 0.04 121.76 134.13 1s89 s ALA 15 Ca 0.06 -0.76 -0.00 0.00 0.00 0.00 0.00 51.96 51.26 1s89 s ALA 15 Cb -0.12 -1.81 0.01 0.00 0.00 0.00 0.00 23.12 21.19 1s89 s ALA 15 CO -0.00 0.20 -0.15 -0.51 0.00 0.00 0.00 175.76 175.30 1s89 s LEU 16 N 0.32 2.42 -0.01 0.00 1.43 0.60 -0.89 118.68 122.55 1s89 s LEU 16 Ca 0.01 -0.53 0.00 0.00 -1.03 0.00 0.00 54.13 52.59 1s89 s LEU 16 Cb -0.13 -1.56 0.02 0.00 0.03 0.00 0.00 46.19 44.54 1s89 s LEU 16 CO 0.01 0.03 0.01 -0.69 0.23 0.00 0.00 176.35 175.94 1s89 s VAL 17 N 1.14 0.03 -0.04 -1.59 1.01 -0.20 -3.45 120.40 117.30 1s89 s VAL 17 Ca 0.01 0.10 -0.04 0.00 0.00 0.00 0.00 61.98 62.04 1s89 s VAL 17 Cb -0.14 -0.10 0.01 0.00 0.00 0.00 0.00 36.38 36.15 1s89 s VAL 17 CO -0.06 0.07 0.12 0.00 0.00 0.00 0.00 175.10 175.23 1s89 s ALA 18 N 0.62 -0.29 0.43 5.51 0.00 -1.26 -0.98 121.76 125.78 1s89 s ALA 18 Ca -0.05 0.28 -0.20 0.00 0.00 0.00 0.00 51.96 51.98 1s89 s ALA 18 Cb -0.08 -0.16 -0.10 0.00 0.00 0.00 0.00 23.12 22.77 1s89 s ALA 18 CO -0.02 -0.08 0.93 -1.01 0.00 0.00 0.00 175.76 175.59 1s89 s HIS 19 N -0.11 3.33 0.26 0.00 3.76 -0.75 -4.78 115.29 116.99 1s89 s HIS 19 Ca -0.02 1.55 -0.13 0.00 -0.15 0.00 0.00 55.06 56.32 1s89 s HIS 19 Cb -0.02 -2.81 0.35 0.00 1.11 0.00 0.00 32.58 31.22 1s89 s HIS 19 CO 0.00 -0.11 1.56 -0.44 -0.85 0.00 0.00 174.74 174.90 1s89 h ASP 20 N 1.85 -1.16 0.21 1.40 5.19 -2.00 0.50 116.42 122.41 1s89 h ASP 20 Ca -0.49 0.30 0.00 0.00 -0.62 0.00 0.00 57.03 56.23 1s89 h ASP 20 Cb 1.18 0.68 0.00 0.00 0.18 0.00 0.00 39.33 41.37 1s89 h ASP 20 CO 0.62 -0.31 0.00 1.41 -3.12 0.00 0.00 179.24 177.84 1s89 n HIS 21 N -5.55 0.00 0.16 4.55 8.25 -1.26 -2.15 115.22 119.22 1s89 n HIS 21 Ca 0.13 0.00 0.02 0.00 -0.26 0.00 0.00 57.72 57.61 1s89 n HIS 21 Cb 0.45 -0.24 0.01 0.00 1.12 0.00 0.00 29.99 31.33 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 0.71 0.57 -0.42 0.00 1.57 -0.81 -1.88 116.57 116.31 1s89 h LYS 23 Ca 0.00 -0.05 -0.13 0.00 -1.87 0.00 0.00 60.65 58.59 1s89 h LYS 23 Cb 0.16 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.34 1s89 h LYS 23 CO 0.00 0.43 -0.26 1.96 -0.57 0.00 0.00 179.45 181.01 1s89 h GLN 24 N 0.57 0.93 -0.09 3.15 1.08 -1.84 0.44 115.11 119.35 1s89 h GLN 24 Ca 0.15 -0.43 0.00 0.00 -1.45 0.00 0.00 58.65 56.92 1s89 h GLN 24 Cb 0.03 -0.01 -0.00 0.00 -0.05 0.00 0.00 27.48 27.44 1s89 h GLN 24 CO -0.02 1.09 0.06 0.52 -0.95 0.00 0.00 178.83 179.52 1s89 h MET 25 N 0.76 0.11 -0.09 1.46 2.86 -1.77 -0.02 114.93 118.25 1s89 h MET 25 Ca 0.09 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.72 1s89 h MET 25 Cb 0.84 -0.03 -0.00 0.00 0.06 0.00 0.00 31.60 32.47 1s89 h MET 25 CO 0.07 0.07 0.05 1.25 1.06 0.00 0.00 176.91 179.42 1s89 h LEU 26 N 0.12 0.10 -0.25 1.22 5.85 -1.22 -1.29 115.31 119.83 1s89 h LEU 26 Ca 0.03 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.79 1s89 h LEU 26 Cb -0.01 -0.02 -0.06 0.00 0.37 0.00 0.00 40.66 40.94 1s89 h LEU 26 CO -0.01 0.09 -0.11 0.24 -0.34 0.00 0.00 178.44 178.32 1s89 h MET 27 N 0.10 -0.06 -0.19 1.25 2.86 -0.65 0.67 114.93 118.91 1s89 h MET 27 Ca 0.03 0.00 0.02 0.00 -2.06 0.00 0.00 59.70 57.69 1s89 h MET 27 Cb 0.01 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 31.66 1s89 h MET 27 CO -0.01 -0.04 0.06 0.77 1.06 0.00 0.00 176.91 178.75 1s89 h SER 28 N -0.07 0.07 -0.88 1.22 0.02 -0.84 -0.85 113.55 112.22 1s89 h SER 28 Ca 0.13 0.02 0.10 0.00 -0.84 0.00 0.00 61.79 61.20 1s89 h SER 28 Cb 0.26 0.01 -0.08 0.00 0.14 0.00 0.00 62.40 62.74 1s89 h SER 28 CO -0.30 0.07 0.52 -0.25 -1.14 0.00 0.00 176.83 175.73 1s89 h TRP 29 N 0.15 0.95 -0.27 3.45 7.01 -0.58 -0.73 115.95 125.93 1s89 h TRP 29 Ca 0.08 0.03 -0.03 0.00 2.11 0.00 0.00 58.89 61.08 1s89 h TRP 29 Cb 0.05 -0.30 -0.01 0.00 -2.10 0.00 0.00 29.16 26.81 1s89 h TRP 29 CO -0.12 0.40 0.03 0.28 -2.79 0.00 0.00 178.44 176.24 1s89 h VAL 30 N 0.87 1.24 -0.75 2.65 2.07 -0.36 -2.62 116.25 119.34 1s89 h VAL 30 Ca 0.42 -0.82 0.02 0.00 0.82 0.00 0.00 66.70 67.14 1s89 h VAL 30 Cb 0.37 1.25 -0.04 0.00 -1.52 0.00 0.00 31.29 31.36 1s89 h VAL 30 CO -0.24 0.26 0.49 -0.33 0.02 0.00 0.00 177.57 177.76 1s89 h GLU 31 N 0.26 0.94 0.00 1.57 3.07 -0.29 0.57 114.58 120.71 1s89 h GLU 31 Ca 0.08 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.88 1s89 h GLU 31 Cb 0.36 -0.21 0.00 0.00 -0.84 0.00 0.00 28.75 28.06 1s89 h GLU 31 CO 0.01 0.62 0.00 0.00 -1.40 0.00 0.00 179.01 178.24 1s89 h ARG 32 N 0.97 0.00 0.00 2.33 3.08 -1.07 -2.98 114.38 116.71 1s89 h ARG 32 Ca 0.29 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.34 1s89 h ARG 32 Cb -0.05 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.00 1s89 h ARG 32 CO -0.09 0.00 -0.10 0.72 -1.07 0.00 0.00 179.97 179.43 1s89 n HIS 33 N -2.45 0.00 -0.08 3.04 8.25 -0.68 -4.81 115.22 118.50 1s89 n HIS 33 Ca 0.02 -0.89 -0.07 0.00 -0.26 0.00 0.00 57.72 56.52 1s89 n HIS 33 Cb 0.24 -0.14 -0.00 0.00 1.12 0.00 0.00 29.99 31.20 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 0.07 0.08 -0.81 -0.41 4.15 -0.76 -0.25 115.11 117.17 1s89 h GLN 34 Ca -0.00 -0.00 0.18 0.00 0.77 0.00 0.00 58.65 59.60 1s89 h GLN 34 Cb 1.06 -0.02 -0.15 0.00 0.21 0.00 0.00 27.48 28.59 1s89 h GLN 34 CO 0.00 0.05 -0.06 -1.35 -1.93 0.00 0.00 178.83 175.54 1s89 h PRO 35 N 0.08 0.05 0.02 -2.39 0.11 -1.87 0.82 132.00 128.82 1s89 h PRO 35 Ca 0.14 -0.00 -0.24 0.00 0.11 0.00 0.00 66.00 66.01 1s89 h PRO 35 Cb 0.19 -0.01 0.02 0.00 0.11 0.00 0.00 31.00 31.31 1s89 h PRO 35 CO -0.24 0.03 -0.94 1.25 -0.21 0.00 0.00 178.00 177.89 1s89 h LEU 36 N 0.05 0.79 -1.78 2.35 5.85 -1.83 -3.15 115.31 117.60 1s89 h LEU 36 Ca 0.43 -0.76 -0.00 0.00 0.84 0.00 0.00 57.88 58.39 1s89 h LEU 36 Cb 0.76 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 41.54 1s89 h LEU 36 CO -0.76 1.46 -0.02 -0.07 -0.34 0.00 0.00 178.44 178.70 1s89 h LEU 37 N 0.22 0.00 -0.96 2.25 3.38 -0.07 -2.42 115.31 117.71 1s89 h LEU 37 Ca -0.12 0.00 0.16 0.00 0.09 0.00 0.00 57.88 58.01 1s89 h LEU 37 Cb 1.62 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 42.27 1s89 h LEU 37 CO 0.18 0.02 0.57 -0.08 0.09 0.00 0.00 178.44 179.22 1s89 h GLU 38 N 0.00 0.75 0.00 1.13 4.57 0.67 -3.39 114.58 118.31 1s89 h GLU 38 Ca -0.00 -0.05 -0.27 0.00 -1.18 0.00 0.00 59.36 57.87 1s89 h GLU 38 Cb 0.41 -0.17 0.08 0.00 -0.16 0.00 0.00 28.75 28.92 1s89 h GLU 38 CO 0.00 0.50 0.17 1.04 -1.18 0.00 0.00 179.01 179.54 1s89 n GLN 39 N -4.77 -0.35 -0.93 1.92 6.02 -0.91 -4.93 117.38 113.43 1s89 n GLN 39 Ca 0.21 -1.42 0.04 0.00 -0.01 0.00 0.00 57.00 55.82 1s89 n GLN 39 Cb 0.49 -0.63 -0.02 0.00 1.02 0.00 0.00 30.24 31.09 1s89 n GLN 39 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 1s89 n HIS 40 N -2.73 -2.53 -3.87 1.08 8.25 -1.26 -4.88 115.22 109.27 1s89 n HIS 40 Ca 0.10 1.38 -0.35 0.00 -0.26 0.00 0.00 57.72 58.59 1s89 n HIS 40 Cb 0.35 -2.31 -0.08 0.00 1.12 0.00 0.00 29.99 29.07 1s89 n HIS 40 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1s89 s VAL 41 N -4.44 5.25 -0.09 1.59 1.01 0.18 -4.97 120.40 118.93 1s89 s VAL 41 Ca 0.00 0.12 0.00 0.00 0.00 0.00 0.00 61.98 62.11 1s89 s VAL 41 Cb 0.00 -3.35 -0.03 0.00 0.00 0.00 0.00 36.38 33.01 1s89 s VAL 41 CO 0.00 0.51 -0.08 -0.76 0.00 0.00 0.00 175.10 174.76 1s89 s LEU 42 N -0.13 3.04 0.18 3.92 1.43 -1.26 -0.14 118.68 125.72 1s89 s LEU 42 Ca 0.09 -0.12 0.07 0.00 -1.03 0.00 0.00 54.13 53.14 1s89 s LEU 42 Cb -0.12 -1.67 -0.05 0.00 0.03 0.00 0.00 46.19 44.39 1s89 s LEU 42 CO 0.00 0.29 -0.14 -0.31 0.23 0.00 0.00 176.35 176.42 1s89 s TYR 43 N -0.38 1.62 0.08 0.29 1.51 0.11 -1.11 117.35 119.47 1s89 s TYR 43 Ca 0.05 -0.59 -0.26 0.00 -1.01 0.00 0.00 57.07 55.25 1s89 s TYR 43 Cb -0.12 -0.77 0.08 0.00 -0.11 0.00 0.00 41.96 41.04 1s89 s TYR 43 CO 0.02 0.29 0.82 0.00 -1.11 0.00 0.00 175.55 175.57 1s89 s ALA 44 N -2.89 -1.70 1.04 3.71 0.00 -0.60 -0.29 121.76 121.03 1s89 s ALA 44 Ca 0.20 0.64 -0.15 0.00 0.00 0.00 0.00 51.96 52.64 1s89 s ALA 44 Cb -0.01 0.60 0.21 0.00 0.00 0.00 0.00 23.12 23.92 1s89 s ALA 44 CO 0.05 -0.79 1.16 0.95 0.00 0.00 0.00 175.76 177.13 1s89 s THR 45 N -3.36 1.86 0.00 0.00 -4.23 -1.22 0.04 115.64 108.72 1s89 s THR 45 Ca 0.06 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.57 1s89 s THR 45 Cb -0.01 -2.67 0.00 0.00 1.34 0.00 0.00 72.50 71.15 1s89 s THR 45 CO -0.07 0.00 0.72 0.61 -0.54 0.00 0.00 174.62 175.33 1s89 n GLY 46 N -1.92 -3.19 0.39 3.99 0.00 0.08 -1.20 105.19 103.34 1s89 n GLY 46 Ca 0.10 0.45 -0.16 0.00 0.00 0.00 0.00 46.02 46.41 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 0.26 -0.56 2.61 2.02 -1.87 -2.35 112.91 113.02 1s89 h THR 47 Ca 0.00 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.29 1s89 h THR 47 Cb 0.00 0.26 -0.11 0.00 -1.74 0.00 0.00 68.15 66.56 1s89 h THR 47 CO 0.00 0.00 -0.14 0.74 0.37 0.00 0.00 175.52 176.49 1s89 h THR 48 N -0.80 0.44 0.05 3.16 2.02 -1.87 -2.05 112.91 113.86 1s89 h THR 48 Ca -0.04 -0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.15 1s89 h THR 48 Cb 0.69 0.44 -0.02 0.00 -1.74 0.00 0.00 68.15 67.52 1s89 h THR 48 CO -0.02 0.00 -0.13 1.23 0.37 0.00 0.00 175.52 176.97 1s89 h GLY 49 N 0.00 -0.21 1.22 2.16 0.00 -0.94 -2.13 103.07 103.16 1s89 h GLY 49 Ca 0.27 0.15 -0.02 0.00 0.00 0.00 0.00 47.33 47.74 1s89 h GLY 49 CO -0.58 -0.13 0.39 3.43 0.00 0.00 0.00 176.54 179.65 1s89 h ASN 50 N -0.25 0.91 -0.34 0.19 2.35 -1.11 -1.72 115.58 115.61 1s89 h ASN 50 Ca 0.03 -0.08 -0.01 0.00 -0.55 0.00 0.00 56.30 55.69 1s89 h ASN 50 Cb 0.28 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.40 1s89 h ASN 50 CO -0.09 0.75 0.17 -0.07 -1.65 0.00 0.00 177.43 176.53 1s89 h LEU 51 N 1.02 0.44 0.07 1.61 3.38 -1.17 0.53 115.31 121.19 1s89 h LEU 51 Ca 0.26 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 1s89 h LEU 51 Cb 0.05 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.68 1s89 h LEU 51 CO -0.04 0.43 -0.03 0.40 0.09 0.00 0.00 178.44 179.29 1s89 h ILE 52 N 0.41 0.94 -0.57 1.22 2.04 -1.00 -1.44 117.51 119.12 1s89 h ILE 52 Ca 0.12 -0.01 0.01 0.00 1.00 0.00 0.00 64.86 65.98 1s89 h ILE 52 Cb 0.11 0.94 -0.03 0.00 -0.74 0.00 0.00 36.82 37.10 1s89 h ILE 52 CO -0.02 0.00 0.38 -1.28 0.00 0.00 0.00 178.15 177.23 1s89 h SER 53 N -0.09 0.63 1.15 1.72 0.87 -1.19 -0.71 113.55 115.93 1s89 h SER 53 Ca -0.01 -0.01 -0.07 0.00 -1.23 0.00 0.00 61.79 60.46 1s89 h SER 53 Cb 0.07 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.86 1s89 h SER 53 CO 0.01 0.45 -0.34 -0.09 -0.53 0.00 0.00 176.83 176.34 1s89 h ARG 54 N 0.75 0.00 0.00 2.24 2.43 -0.43 -1.96 114.38 117.41 1s89 h ARG 54 Ca 0.21 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.38 1s89 h ARG 54 Cb -0.05 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.50 1s89 h ARG 54 CO -0.05 0.34 -1.21 0.00 -1.51 0.00 0.00 179.97 177.55 1s89 n ALA 55 N -2.23 3.33 -0.00 2.80 0.00 -0.58 -4.65 120.51 119.17 1s89 n ALA 55 Ca 0.01 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.04 1s89 n ALA 55 Cb 0.56 -0.55 -0.01 0.00 0.00 0.00 0.00 19.45 19.45 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 -1.69 0.01 -0.78 0.00 -2.24 -0.32 -5.02 114.28 104.25 1s89 n THR 56 Ca 0.00 -0.03 0.00 0.00 -2.27 0.00 0.00 64.05 61.75 1s89 n THR 56 Cb 0.32 0.20 0.00 0.00 -2.10 0.00 0.00 70.33 68.76 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 2.53 0.85 3.82 3.38 0.00 -0.74 -5.04 105.19 109.99 1s89 n GLY 57 Ca -0.00 0.00 -0.31 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 -0.22 2.94 -0.14 1.61 -1.94 -1.26 -5.01 119.30 115.28 1s89 s MET 58 Ca 0.00 0.99 -0.24 0.00 -1.71 0.00 0.00 55.69 54.73 1s89 s MET 58 Cb 0.00 -1.99 -0.02 0.00 2.01 0.00 0.00 34.83 34.83 1s89 s MET 58 CO 0.00 -1.10 0.77 -0.80 -0.01 0.00 0.00 175.02 173.88 1s89 s ASN 59 N -3.67 6.92 -0.05 3.03 0.01 -1.26 -4.53 114.94 115.40 1s89 s ASN 59 Ca 0.59 1.13 0.00 0.00 -0.71 0.00 0.00 52.86 53.87 1s89 s ASN 59 Cb -0.14 -2.43 0.02 0.00 0.41 0.00 0.00 41.25 39.11 1s89 s ASN 59 CO 0.53 -0.30 -0.02 -0.69 -1.51 0.00 0.00 177.10 175.10 1s89 s VAL 60 N 1.75 0.43 -0.62 1.60 1.01 -1.26 -4.39 120.40 118.91 1s89 s VAL 60 Ca 0.37 -0.01 -0.26 0.00 0.00 0.00 0.00 61.98 62.08 1s89 s VAL 60 Cb -0.17 -0.51 0.04 0.00 0.00 0.00 0.00 36.38 35.75 1s89 s VAL 60 CO 0.14 0.22 1.10 0.20 0.00 0.00 0.00 175.10 176.76 1s89 s ASN 61 N 1.26 6.30 -0.07 3.32 0.01 -0.27 -4.94 114.94 120.55 1s89 s ASN 61 Ca -0.06 -0.34 -0.18 0.00 -0.71 0.00 0.00 52.86 51.56 1s89 s ASN 61 Cb -0.14 -2.50 -0.05 0.00 0.41 0.00 0.00 41.25 38.98 1s89 s ASN 61 CO -0.02 -1.48 0.50 0.00 -1.51 0.00 0.00 177.10 174.59 1s89 s ALA 62 N 4.67 3.51 0.19 0.60 0.00 -1.26 -1.56 121.76 127.91 1s89 s ALA 62 Ca 0.34 -0.13 0.00 0.00 0.00 0.00 0.00 51.96 52.16 1s89 s ALA 62 Cb -0.11 -2.63 0.00 0.00 0.00 0.00 0.00 23.12 20.38 1s89 s ALA 62 CO 0.19 0.12 0.00 -1.33 0.00 0.00 0.00 175.76 174.73 1s89 n MET 63 N 3.13 1.13 -1.16 0.00 0.00 0.11 -4.89 117.12 115.44 1s89 n MET 63 Ca -0.08 0.00 -0.29 0.00 0.00 0.00 0.00 57.70 57.33 1s89 n MET 63 Cb 0.52 0.00 0.15 0.00 0.00 0.00 0.00 33.22 33.89 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 2.06 0.57 4.03 1.43 -1.26 -1.78 118.68 123.73 1s89 s LEU 64 Ca 0.00 1.43 -0.19 0.00 -1.03 0.00 0.00 54.13 54.34 1s89 s LEU 64 Cb 0.00 -3.77 -0.04 0.00 0.03 0.00 0.00 46.19 42.40 1s89 s LEU 64 CO 0.00 -2.83 1.16 -0.55 0.23 0.00 0.00 176.35 174.36 1s89 s SER 65 N -3.38 5.45 0.15 2.29 0.15 -1.26 -0.74 113.70 116.35 1s89 s SER 65 Ca 0.64 2.24 -0.29 0.00 0.70 0.00 0.00 55.95 59.25 1s89 s SER 65 Cb -0.18 -2.59 -0.03 0.00 -1.71 0.00 0.00 66.02 61.51 1s89 s SER 65 CO 0.57 -1.41 1.56 1.23 1.20 0.00 0.00 173.24 176.39 1s89 h GLY 66 N 0.96 -0.72 1.98 9.45 0.00 -1.93 0.21 103.07 113.03 1s89 h GLY 66 Ca -0.50 0.65 0.00 0.00 0.00 0.00 0.00 47.33 47.48 1s89 h GLY 66 CO 0.56 -0.12 0.01 -2.55 0.00 0.00 0.00 176.54 174.44 1s89 h PRO 67 N -0.27 0.00 -0.02 4.80 0.11 -1.96 -1.81 132.00 132.85 1s89 h PRO 67 Ca 0.14 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.25 1s89 h PRO 67 Cb 0.56 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.67 1s89 h PRO 67 CO -0.68 0.00 -0.02 -1.33 -0.21 0.00 0.00 178.00 175.76 1s89 n MET 68 N -3.50 1.85 0.00 1.05 2.81 -0.10 -4.90 117.12 114.33 1s89 n MET 68 Ca -0.03 -1.27 0.00 0.00 -1.81 0.00 0.00 57.70 54.59 1s89 n MET 68 Cb 0.09 -1.47 0.00 0.00 -0.71 0.00 0.00 33.22 31.12 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 1.25 0.57 0.37 3.03 0.00 -0.69 -4.86 105.19 104.85 1s89 n GLY 69 Ca 0.17 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.20 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 1.34 1.00 -0.02 0.00 -1.01 -1.45 103.07 102.93 1s89 h GLY 70 Ca 0.00 -0.45 -0.01 0.00 0.00 0.00 0.00 47.33 46.87 1s89 h GLY 70 CO 0.00 0.38 0.38 -0.55 0.00 0.00 0.00 176.54 176.74 1s89 h ASP 71 N 1.14 0.81 0.49 0.19 3.45 -1.80 -0.84 116.42 119.86 1s89 h ASP 71 Ca 0.37 -0.08 -0.12 0.00 0.43 0.00 0.00 57.03 57.63 1s89 h ASP 71 Cb 0.05 -0.21 -0.02 0.00 -0.56 0.00 0.00 39.33 38.60 1s89 h ASP 71 CO -0.12 0.66 -0.55 1.56 -1.57 0.00 0.00 179.24 179.22 1s89 h GLN 72 N 0.90 0.06 -0.33 3.56 4.20 -1.75 0.92 115.11 122.67 1s89 h GLN 72 Ca 0.23 -0.04 -0.07 0.00 0.06 0.00 0.00 58.65 58.84 1s89 h GLN 72 Cb 0.01 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.79 1s89 h GLN 72 CO -0.04 0.60 -0.07 1.96 -0.67 0.00 0.00 178.83 180.61 1s89 h GLN 73 N 0.05 0.62 -0.35 1.46 4.20 -0.78 0.10 115.11 120.41 1s89 h GLN 73 Ca -0.00 -0.23 -0.03 0.00 0.06 0.00 0.00 58.65 58.45 1s89 h GLN 73 Cb 0.98 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 28.71 1s89 h GLN 73 CO 0.07 0.79 0.11 0.28 -0.67 0.00 0.00 178.83 179.42 1s89 h VAL 74 N 0.40 1.21 -0.50 -0.54 2.07 -0.95 -1.85 116.25 116.09 1s89 h VAL 74 Ca 0.08 -0.67 0.09 0.00 0.82 0.00 0.00 66.70 67.03 1s89 h VAL 74 Cb 0.56 0.98 -0.07 0.00 -1.52 0.00 0.00 31.29 31.23 1s89 h VAL 74 CO 0.03 0.23 0.06 1.23 0.02 0.00 0.00 177.57 179.14 1s89 h GLY 75 N 0.42 0.57 0.96 2.17 0.00 -0.56 0.04 103.07 106.67 1s89 h GLY 75 Ca 0.11 0.01 0.01 0.00 0.00 0.00 0.00 47.33 47.47 1s89 h GLY 75 CO -0.00 -0.10 0.27 0.00 0.00 0.00 0.00 176.54 176.71 1s89 h ALA 76 N 1.41 0.54 -0.75 3.60 0.00 -0.55 -1.64 119.26 121.88 1s89 h ALA 76 Ca 0.25 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.15 1s89 h ALA 76 Cb 0.36 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.96 1s89 h ALA 76 CO -0.36 -0.03 0.50 -0.07 0.00 0.00 0.00 179.25 179.28 1s89 h LEU 77 N 0.55 0.85 -0.00 0.00 3.38 -0.47 -1.35 115.31 118.28 1s89 h LEU 77 Ca 0.16 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 1s89 h LEU 77 Cb -0.03 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 40.50 1s89 h LEU 77 CO -0.05 0.61 0.00 0.40 0.09 0.00 0.00 178.44 179.49 1s89 h ILE 78 N 1.01 1.20 0.00 1.22 2.04 -0.41 0.17 117.51 122.74 1s89 h ILE 78 Ca 0.28 -0.60 -0.01 0.00 1.00 0.00 0.00 64.86 65.53 1s89 h ILE 78 Cb -0.10 1.60 -0.00 0.00 -0.74 0.00 0.00 36.82 37.59 1s89 h ILE 78 CO -0.06 0.16 -0.03 0.77 0.00 0.00 0.00 178.15 178.98 1s89 h SER 79 N -0.25 0.00 -0.48 1.72 4.64 -0.86 0.04 113.55 118.37 1s89 h SER 79 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1s89 h SER 79 Cb 0.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1s89 h SER 79 CO 0.00 0.03 0.00 -0.62 -0.87 0.00 0.00 176.83 175.37 1s89 n GLU 80 N -3.46 2.16 -2.00 4.77 1.02 -0.55 -4.92 120.64 117.67 1s89 n GLU 80 Ca -0.02 -1.74 -0.16 0.00 -0.02 0.00 0.00 57.16 55.22 1s89 n GLU 80 Cb 0.13 -1.40 -0.03 0.00 -0.02 0.00 0.00 31.44 30.13 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 1.23 0.39 0.01 0.62 0.00 0.00 -4.89 105.19 102.55 1s89 n GLY 81 Ca 0.16 -0.23 0.11 0.00 0.00 0.00 0.00 46.02 46.06 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 -2.53 0.16 -5.18 1.61 4.76 0.57 -4.87 118.16 112.68 1s89 n LYS 82 Ca -0.18 -0.02 -0.31 0.00 -2.87 0.00 0.00 58.31 54.93 1s89 n LYS 82 Cb 0.60 -1.54 -0.17 0.00 -1.84 0.00 0.00 35.03 32.09 1s89 n LYS 82 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1s89 s ILE 83 N -3.12 1.99 -0.12 -0.18 -1.09 -1.20 -4.80 121.20 112.70 1s89 s ILE 83 Ca 0.06 -0.99 0.16 0.00 -2.23 0.00 0.00 60.65 57.65 1s89 s ILE 83 Cb 0.15 -1.72 -0.23 0.00 -1.58 0.00 0.00 42.46 39.09 1s89 s ILE 83 CO 0.82 0.55 0.17 0.47 -1.23 0.00 0.00 174.94 175.72 1s89 n ASP 84 N 3.42 0.86 -3.88 3.58 8.00 0.67 -4.80 116.55 124.41 1s89 n ASP 84 Ca -0.19 0.00 -0.12 0.00 0.71 0.00 0.00 54.79 55.19 1s89 n ASP 84 Cb 0.53 1.22 -0.14 0.00 -0.02 0.00 0.00 41.12 42.71 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 -2.70 0.02 -0.17 2.53 1.01 -1.06 -3.79 120.40 116.24 1s89 s VAL 85 Ca -0.08 -0.05 0.01 0.00 0.00 0.00 0.00 61.98 61.86 1s89 s VAL 85 Cb 0.07 -0.03 0.03 0.00 0.00 0.00 0.00 36.38 36.45 1s89 s VAL 85 CO 0.71 -0.02 -0.14 -0.22 0.00 0.00 0.00 175.10 175.43 1s89 s LEU 86 N -0.07 1.91 -0.40 3.92 2.96 -0.60 -1.24 118.68 125.15 1s89 s LEU 86 Ca -0.01 -0.61 -0.08 0.00 -0.22 0.00 0.00 54.13 53.21 1s89 s LEU 86 Cb -0.00 -1.24 0.07 0.00 0.50 0.00 0.00 46.19 45.52 1s89 s LEU 86 CO -0.00 -0.07 0.23 -0.63 -1.32 0.00 0.00 176.35 174.56 1s89 s ILE 87 N 1.43 4.06 -0.31 6.68 -1.09 -0.07 -1.31 121.20 130.59 1s89 s ILE 87 Ca 0.03 -1.42 0.02 0.00 -2.23 0.00 0.00 60.65 57.05 1s89 s ILE 87 Cb -0.14 -3.48 0.10 0.00 -1.58 0.00 0.00 42.46 37.36 1s89 s ILE 87 CO -0.10 -0.47 0.06 0.12 -1.23 0.00 0.00 174.94 173.31 1s89 s PHE 88 N 1.39 2.74 -1.01 3.97 5.99 -0.11 -1.03 117.98 129.92 1s89 s PHE 88 Ca 0.03 -2.33 -0.16 0.00 0.00 0.00 0.00 56.93 54.47 1s89 s PHE 88 Cb -0.22 -2.26 0.17 0.00 0.00 0.00 0.00 43.02 40.71 1s89 s PHE 88 CO 0.02 -0.90 1.17 -0.06 -0.00 0.00 0.00 175.22 175.44 1s89 s PHE 89 N 1.26 3.43 0.29 10.12 2.99 -0.16 -4.13 117.98 131.78 1s89 s PHE 89 Ca 0.08 -1.81 -0.14 0.00 0.00 0.00 0.00 56.93 55.06 1s89 s PHE 89 Cb -0.18 -4.19 -0.08 0.00 0.00 0.00 0.00 43.02 38.57 1s89 s PHE 89 CO -0.15 -1.34 0.69 1.67 -0.00 0.00 0.00 175.22 176.09 1s89 s TRP 90 N 1.65 3.42 -0.27 0.36 1.48 -1.26 -1.80 118.94 122.50 1s89 s TRP 90 Ca 0.33 1.16 -0.29 0.00 -1.06 0.00 0.00 56.10 56.24 1s89 s TRP 90 Cb -0.05 -2.48 0.00 0.00 -1.16 0.00 0.00 33.47 29.77 1s89 s TRP 90 CO -0.06 0.16 1.25 0.34 -4.06 0.00 0.00 176.95 174.58 1s89 s ASP 91 N -2.21 6.78 0.00 -2.66 -1.08 -1.26 -4.89 116.67 111.35 1s89 s ASP 91 Ca 0.51 1.28 0.25 0.00 -0.52 0.00 0.00 52.55 54.07 1s89 s ASP 91 Cb -0.11 -2.54 0.95 0.00 -1.46 0.00 0.00 42.92 39.76 1s89 s ASP 91 CO 0.19 -0.98 1.68 -0.81 0.52 0.00 0.00 175.17 175.77 1s89 n PRO 92 N 7.08 1.66 -0.04 4.34 -0.04 -1.26 -3.93 135.00 142.80 1s89 n PRO 92 Ca 0.14 -0.97 0.04 0.00 -0.04 0.00 0.00 63.50 62.67 1s89 n PRO 92 Cb 0.46 -1.44 0.06 0.00 -0.04 0.00 0.00 33.50 32.54 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 0.18 2.00 -3.69 1.53 4.77 -1.26 -5.02 117.00 115.52 1s89 n LEU 93 Ca 0.18 -2.34 -0.14 0.00 -0.03 0.00 0.00 56.01 53.68 1s89 n LEU 93 Cb 0.33 -0.18 -0.09 0.00 -2.33 0.00 0.00 43.42 41.16 1s89 n LEU 93 CO 0.15 0.56 0.20 0.20 -1.33 0.00 0.00 177.39 177.17 1s89 s ASN 94 N -1.73 -0.50 0.31 -1.43 0.01 -1.25 -5.16 114.94 105.19 1s89 s ASN 94 Ca 0.13 0.85 -0.17 0.00 -0.71 0.00 0.00 52.86 52.96 1s89 s ASN 94 Cb 0.11 0.87 -0.09 0.00 0.41 0.00 0.00 41.25 42.55 1s89 s ASN 94 CO 0.01 -0.28 0.75 0.00 -1.51 0.00 0.00 177.10 176.08 1s89 s ALA 95 N -0.17 3.32 0.07 0.60 0.00 -1.26 -4.80 121.76 119.52 1s89 s ALA 95 Ca -0.04 0.10 0.05 0.00 0.00 0.00 0.00 51.96 52.08 1s89 s ALA 95 Cb -0.03 -2.81 -0.03 0.00 0.00 0.00 0.00 23.12 20.24 1s89 s ALA 95 CO 0.02 0.31 -0.15 0.14 0.00 0.00 0.00 175.76 176.09 1s89 s VAL 96 N -1.90 1.15 0.31 0.00 -7.23 -1.26 -5.05 120.40 106.43 1s89 s VAL 96 Ca 0.52 -1.30 0.02 0.00 -1.81 0.00 0.00 61.98 59.41 1s89 s VAL 96 Cb -0.12 -1.10 0.16 0.00 0.56 0.00 0.00 36.38 35.89 1s89 s VAL 96 CO 0.18 -0.20 1.86 1.55 -0.31 0.00 0.00 175.10 178.18 1s89 h PRO 97 N 4.31 0.67 -1.60 4.82 0.13 -2.03 -2.77 132.00 135.54 1s89 h PRO 97 Ca -0.41 -0.13 -0.30 0.00 -0.87 0.00 0.00 66.00 64.29 1s89 h PRO 97 Cb 1.19 -0.10 -0.13 0.00 0.13 0.00 0.00 31.00 32.09 1s89 h PRO 97 CO 0.40 0.63 0.37 0.27 -0.23 0.00 0.00 178.00 179.44 1s89 n ASN 98 N -4.29 6.35 -0.23 1.44 6.94 -1.26 -4.52 115.26 119.69 1s89 n ASN 98 Ca 0.03 -3.00 -0.06 0.00 -0.02 0.00 0.00 54.58 51.52 1s89 n ASN 98 Cb 0.22 -1.08 0.04 0.00 -2.36 0.00 0.00 39.78 36.60 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 1.53 0.79 -0.44 0.53 -0.00 -1.92 -1.29 116.42 115.61 1s89 h ASP 99 Ca 0.27 -0.09 -0.07 0.00 -0.00 0.00 0.00 57.03 57.14 1s89 h ASP 99 Cb 0.92 -0.20 -0.02 0.00 -0.00 0.00 0.00 39.33 40.02 1s89 h ASP 99 CO 0.69 0.65 0.05 1.55 -0.00 0.00 0.00 179.24 182.18 1s89 h PRO 100 N 0.87 0.82 -0.77 0.28 0.13 -1.89 -1.05 132.00 130.39 1s89 h PRO 100 Ca 0.22 -0.20 -0.01 0.00 -0.87 0.00 0.00 66.00 65.15 1s89 h PRO 100 Cb 0.03 -0.11 -0.04 0.00 0.13 0.00 0.00 31.00 31.02 1s89 h PRO 100 CO -0.04 0.79 0.45 -0.44 -0.23 0.00 0.00 178.00 178.53 1s89 h ASP 101 N 0.78 0.94 0.38 1.44 5.19 -1.80 0.17 116.42 123.52 1s89 h ASP 101 Ca 0.16 -0.08 -0.02 0.00 -0.62 0.00 0.00 57.03 56.47 1s89 h ASP 101 Cb 0.39 -0.24 0.00 0.00 0.18 0.00 0.00 39.33 39.67 1s89 h ASP 101 CO 0.01 0.74 -0.18 0.58 -3.12 0.00 0.00 179.24 177.27 1s89 h VAL 102 N 1.05 0.63 -0.95 -1.35 2.07 -0.74 -0.48 116.25 116.49 1s89 h VAL 102 Ca 0.27 -0.15 0.01 0.00 0.82 0.00 0.00 66.70 67.65 1s89 h VAL 102 Cb -0.01 0.71 -0.05 0.00 -1.52 0.00 0.00 31.29 30.42 1s89 h VAL 102 CO -0.05 0.03 0.61 0.11 0.02 0.00 0.00 177.57 178.29 1s89 h LYS 103 N -0.60 1.26 -0.80 1.57 1.79 -1.01 -1.75 116.57 117.03 1s89 h LYS 103 Ca -0.05 -0.09 -0.05 0.00 -2.18 0.00 0.00 60.65 58.28 1s89 h LYS 103 Cb 0.44 -0.28 -0.03 0.00 -1.58 0.00 0.00 32.23 30.78 1s89 h LYS 103 CO 0.09 0.85 0.31 0.00 -1.08 0.00 0.00 179.45 179.61 1s89 h ALA 104 N 1.39 1.04 -0.37 3.86 0.00 -0.46 0.18 119.26 124.90 1s89 h ALA 104 Ca 0.35 -0.20 -0.06 0.00 0.00 0.00 0.00 54.91 55.00 1s89 h ALA 104 Cb -0.12 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.34 1s89 h ALA 104 CO -0.07 0.67 0.00 1.25 0.00 0.00 0.00 179.25 181.10 1s89 h LEU 105 N 1.16 0.63 -1.12 0.00 5.85 -0.57 -2.02 115.31 119.24 1s89 h LEU 105 Ca 0.26 -0.31 -0.09 0.00 0.84 0.00 0.00 57.88 58.59 1s89 h LEU 105 Cb 0.23 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 1s89 h LEU 105 CO -0.02 0.78 -0.39 -0.07 -0.34 0.00 0.00 178.44 178.40 1s89 h LEU 106 N 0.47 0.09 -0.28 2.25 3.38 -1.08 -1.88 115.31 118.26 1s89 h LEU 106 Ca 0.10 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 58.01 1s89 h LEU 106 Cb 0.46 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 1s89 h LEU 106 CO 0.02 0.48 0.06 -0.09 0.09 0.00 0.00 178.44 179.00 1s89 h ARG 107 N 0.07 0.46 -0.46 1.13 2.43 -0.68 -2.06 114.38 115.26 1s89 h ARG 107 Ca 0.01 -0.11 -0.08 0.00 -0.81 0.00 0.00 59.98 58.98 1s89 h ARG 107 Cb 0.73 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 30.20 1s89 h ARG 107 CO 0.05 0.55 -0.03 -0.07 -1.51 0.00 0.00 179.97 178.96 1s89 h LEU 108 N 0.29 0.76 -1.08 3.80 3.38 -1.16 0.20 115.31 121.50 1s89 h LEU 108 Ca 0.09 -0.20 -0.05 0.00 0.09 0.00 0.00 57.88 57.81 1s89 h LEU 108 Cb 0.30 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 1s89 h LEU 108 CO 0.00 0.85 0.11 0.00 0.09 0.00 0.00 178.44 179.49 1s89 h ALA 109 N 1.23 1.25 -0.10 1.53 0.00 -1.22 0.66 119.26 122.61 1s89 h ALA 109 Ca 0.14 -0.20 -0.05 0.00 0.00 0.00 0.00 54.91 54.80 1s89 h ALA 109 Cb 0.49 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 1s89 h ALA 109 CO 0.02 0.52 -0.12 1.15 0.00 0.00 0.00 179.25 180.82 1s89 h THR 110 N 0.74 1.37 -0.13 0.00 2.02 -0.92 -2.58 112.91 113.40 1s89 h THR 110 Ca 0.16 -1.30 0.01 0.00 0.77 0.00 0.00 66.41 66.06 1s89 h THR 110 Cb 0.29 1.99 -0.02 0.00 -1.74 0.00 0.00 68.15 68.67 1s89 h THR 110 CO 0.00 0.37 0.03 0.58 0.37 0.00 0.00 175.52 176.87 1s89 h VAL 111 N -0.15 0.95 -0.00 3.16 2.07 -0.65 -2.40 116.25 119.24 1s89 h VAL 111 Ca 0.01 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.50 1s89 h VAL 111 Cb 0.65 0.86 0.00 0.00 -1.52 0.00 0.00 31.29 31.27 1s89 h VAL 111 CO 0.03 0.02 0.00 0.79 0.02 0.00 0.00 177.57 178.43 1s89 n TRP 112 N -5.08 0.00 -3.90 1.57 7.02 0.20 -4.67 117.44 112.58 1s89 n TRP 112 Ca -0.04 -0.00 -0.27 0.00 -1.02 0.00 0.00 57.50 56.17 1s89 n TRP 112 Cb 0.06 0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 28.95 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 -0.71 -1.43 -4.71 -0.99 5.15 -0.90 -4.86 115.26 106.80 1s89 n ASN 113 Ca 0.10 -1.01 -0.25 0.00 -0.60 0.00 0.00 54.58 52.81 1s89 n ASN 113 Cb 0.05 -3.10 -0.07 0.00 -0.53 0.00 0.00 39.78 36.13 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 -3.84 3.94 0.17 -1.44 -4.36 -1.13 -4.84 121.20 109.70 1s89 s ILE 114 Ca 0.11 -1.43 -0.32 0.00 -0.26 0.00 0.00 60.65 58.76 1s89 s ILE 114 Cb -0.04 -3.03 -0.11 0.00 1.25 0.00 0.00 42.46 40.53 1s89 s ILE 114 CO 0.88 -0.19 1.78 -2.84 0.24 0.00 0.00 174.94 174.82 1s89 s PRO 115 N -3.22 4.13 -0.04 0.37 0.02 -1.25 -4.85 135.00 130.16 1s89 s PRO 115 Ca 0.30 2.62 0.02 0.00 0.02 0.00 0.00 61.00 63.95 1s89 s PRO 115 Cb -0.09 -3.33 0.01 0.00 0.02 0.00 0.00 34.50 31.12 1s89 s PRO 115 CO 0.21 -0.80 -0.07 0.08 -0.33 0.00 0.00 177.00 176.08 1s89 s VAL 116 N 1.95 0.69 -0.09 3.83 1.01 -1.26 -1.56 120.40 124.97 1s89 s VAL 116 Ca 0.78 -0.25 0.03 0.00 0.00 0.00 0.00 61.98 62.54 1s89 s VAL 116 Cb -0.48 -0.66 0.01 0.00 0.00 0.00 0.00 36.38 35.25 1s89 s VAL 116 CO 0.34 0.24 -0.19 0.00 0.00 0.00 0.00 175.10 175.50 1s89 s ALA 117 N 0.58 1.78 -0.88 5.51 0.00 -0.42 -4.97 121.76 123.36 1s89 s ALA 117 Ca -0.09 -0.74 0.08 0.00 0.00 0.00 0.00 51.96 51.21 1s89 s ALA 117 Cb -0.12 -0.73 0.13 0.00 0.00 0.00 0.00 23.12 22.39 1s89 s ALA 117 CO 0.01 0.16 0.93 0.25 0.00 0.00 0.00 175.76 177.11 1s89 n THR 118 N 3.74 0.40 -3.98 0.00 -2.24 -1.26 -0.94 114.28 110.01 1s89 n THR 118 Ca -0.20 -0.70 -0.09 0.00 -2.27 0.00 0.00 64.05 60.78 1s89 n THR 118 Cb 0.52 0.90 -0.06 0.00 -2.10 0.00 0.00 70.33 69.60 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 -0.80 -0.08 0.19 3.42 2.20 -1.26 -4.46 114.94 114.14 1s89 s ASN 119 Ca 0.12 -0.89 -0.12 0.00 -0.94 0.00 0.00 52.86 51.03 1s89 s ASN 119 Cb 0.08 0.55 0.10 0.00 -2.00 0.00 0.00 41.25 39.98 1s89 s ASN 119 CO 0.11 -1.08 1.79 0.58 -2.94 0.00 0.00 177.10 175.56 1s89 h VAL 120 N 2.31 1.21 -0.65 3.54 2.07 -1.99 -2.28 116.25 120.46 1s89 h VAL 120 Ca -0.28 -0.54 0.04 0.00 0.82 0.00 0.00 66.70 66.75 1s89 h VAL 120 Cb 1.25 0.38 -0.05 0.00 -1.52 0.00 0.00 31.29 31.35 1s89 h VAL 120 CO 0.38 0.23 0.39 0.00 0.02 0.00 0.00 177.57 178.59 1s89 h ALA 121 N 1.16 0.85 -0.43 1.67 0.00 -1.99 0.17 119.26 120.70 1s89 h ALA 121 Ca 0.23 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 55.01 1s89 h ALA 121 Cb 0.06 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1s89 h ALA 121 CO -0.03 0.11 -0.23 1.15 0.00 0.00 0.00 179.25 180.25 1s89 h THR 122 N 0.74 1.27 -0.20 0.00 2.02 -1.94 -1.84 112.91 112.97 1s89 h THR 122 Ca 0.27 -1.37 -0.01 0.00 0.77 0.00 0.00 66.41 66.07 1s89 h THR 122 Cb 0.08 1.18 -0.01 0.00 -1.74 0.00 0.00 68.15 67.66 1s89 h THR 122 CO -0.13 0.46 0.07 0.00 0.37 0.00 0.00 175.52 176.29 1s89 h ALA 123 N 0.98 0.26 -0.59 6.16 0.00 -0.82 -1.64 119.26 123.61 1s89 h ALA 123 Ca 0.10 -0.12 0.06 0.00 0.00 0.00 0.00 54.91 54.95 1s89 h ALA 123 Cb 0.77 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.43 1s89 h ALA 123 CO 0.06 -0.13 0.30 -0.44 0.00 0.00 0.00 179.25 179.04 1s89 h ASP 124 N 0.16 0.42 -0.69 0.00 3.32 -0.51 -1.35 116.42 117.76 1s89 h ASP 124 Ca 0.07 0.04 -0.06 0.00 0.02 0.00 0.00 57.03 57.10 1s89 h ASP 124 Cb 0.20 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 39.68 1s89 h ASP 124 CO -0.00 0.27 0.21 -0.26 -1.72 0.00 0.00 179.24 177.74 1s89 h PHE 125 N 0.56 1.13 -0.31 4.55 -1.00 -1.10 -1.43 116.94 119.34 1s89 h PHE 125 Ca 0.27 -0.11 -0.11 0.00 2.81 0.00 0.00 57.97 60.83 1s89 h PHE 125 Cb 0.21 -0.33 -0.01 0.00 3.61 0.00 0.00 35.95 39.43 1s89 h PHE 125 CO -0.10 0.90 -0.25 0.82 -1.61 0.00 0.00 178.31 178.07 1s89 h ILE 126 N 1.04 1.30 0.00 -0.55 2.04 -0.79 -2.08 117.51 118.46 1s89 h ILE 126 Ca 0.23 -1.40 -0.07 0.00 1.00 0.00 0.00 64.86 64.62 1s89 h ILE 126 Cb 0.31 1.51 -0.01 0.00 -0.74 0.00 0.00 36.82 37.89 1s89 h ILE 126 CO -0.01 0.45 -0.33 -0.29 0.00 0.00 0.00 178.15 177.97 1s89 h ILE 127 N 0.46 0.73 0.00 -0.67 2.10 -1.20 -2.77 117.51 116.16 1s89 h ILE 127 Ca 0.06 -1.48 0.00 0.00 1.08 0.00 0.00 64.86 64.52 1s89 h ILE 127 Cb 0.80 1.96 0.00 0.00 -1.09 0.00 0.00 36.82 38.49 1s89 h ILE 127 CO 0.06 0.32 -0.45 0.00 -1.08 0.00 0.00 178.15 177.01 1s89 n GLN 128 N -3.41 0.03 -2.07 2.19 6.02 -0.54 -4.90 117.38 114.70 1s89 n GLN 128 Ca 0.00 0.01 -0.41 0.00 -0.01 0.00 0.00 57.00 56.59 1s89 n GLN 128 Cb 0.52 -1.52 -0.02 0.00 1.02 0.00 0.00 30.24 30.24 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 -3.12 6.72 0.19 1.08 0.15 -0.79 -4.94 113.70 112.99 1s89 s SER 129 Ca 0.11 2.64 -0.17 0.00 0.70 0.00 0.00 55.95 59.23 1s89 s SER 129 Cb 0.17 -2.63 0.15 0.00 -1.71 0.00 0.00 66.02 62.00 1s89 s SER 129 CO 0.68 -0.63 1.63 1.55 1.20 0.00 0.00 173.24 177.67 1s89 h PRO 130 N 4.59 -0.07 -0.99 5.44 0.13 -1.90 -2.49 132.00 136.71 1s89 h PRO 130 Ca -0.47 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 1s89 h PRO 130 Cb 1.22 0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.36 1s89 h PRO 130 CO 0.74 -0.04 0.01 0.72 -0.23 0.00 0.00 178.00 179.19 1s89 n HIS 131 N -5.39 0.06 0.09 1.56 8.25 -1.26 -3.85 115.22 114.68 1s89 n HIS 131 Ca 0.04 -0.24 -0.07 0.00 -0.26 0.00 0.00 57.72 57.19 1s89 n HIS 131 Cb 0.30 -0.18 -0.03 0.00 1.12 0.00 0.00 29.99 31.20 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 0.07 0.15 -0.68 4.41 3.57 -1.73 -3.16 116.94 119.57 1s89 h PHE 132 Ca 0.01 -0.09 0.00 0.00 3.53 0.00 0.00 57.97 61.42 1s89 h PHE 132 Cb 0.76 -0.01 0.00 0.00 2.79 0.00 0.00 35.95 39.49 1s89 h PHE 132 CO 0.03 0.95 0.00 0.09 -2.23 0.00 0.00 178.31 177.15 1s89 n ASN 133 N -3.56 4.19 -4.64 0.41 3.02 -1.25 -4.76 115.26 108.66 1s89 n ASN 133 Ca -0.02 -2.17 -0.26 0.00 -0.03 0.00 0.00 54.58 52.10 1s89 n ASN 133 Cb 0.84 -0.51 -0.09 0.00 -0.61 0.00 0.00 39.78 39.41 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 -0.98 4.07 0.03 6.41 1.01 -1.20 -4.71 116.67 121.29 1s89 s ASP 134 Ca 0.48 -1.19 -0.29 0.00 0.71 0.00 0.00 52.55 52.27 1s89 s ASP 134 Cb 0.27 -0.44 -0.04 0.00 1.01 0.00 0.00 42.92 43.72 1s89 s ASP 134 CO 0.29 -0.39 0.93 0.00 0.21 0.00 0.00 175.17 176.20 1s89 s ALA 135 N -2.62 3.22 -0.01 5.23 0.00 -1.26 -4.03 121.76 122.28 1s89 s ALA 135 Ca 0.36 0.48 0.01 0.00 0.00 0.00 0.00 51.96 52.81 1s89 s ALA 135 Cb 0.05 -3.25 0.01 0.00 0.00 0.00 0.00 23.12 19.93 1s89 s ALA 135 CO 0.19 -0.14 -0.02 0.08 0.00 0.00 0.00 175.76 175.88 1s89 s VAL 136 N 0.63 0.24 0.07 0.00 1.01 -0.49 -4.95 120.40 116.90 1s89 s VAL 136 Ca 0.48 -0.05 -0.23 0.00 0.00 0.00 0.00 61.98 62.17 1s89 s VAL 136 Cb -0.21 -0.25 -0.06 0.00 0.00 0.00 0.00 36.38 35.85 1s89 s VAL 136 CO 0.27 0.11 0.71 -1.81 0.00 0.00 0.00 175.10 174.38 1s89 s ASP 137 N 0.38 7.19 0.11 3.32 1.01 -1.26 0.48 116.67 127.90 1s89 s ASP 137 Ca -0.04 1.41 0.09 0.00 0.71 0.00 0.00 52.55 54.73 1s89 s ASP 137 Cb -0.07 -2.44 -0.04 0.00 1.01 0.00 0.00 42.92 41.39 1s89 s ASP 137 CO -0.01 0.11 -0.23 0.27 0.21 0.00 0.00 175.17 175.52 1s89 s ILE 138 N -0.46 1.93 -0.15 0.77 -4.36 0.11 -4.93 121.20 114.11 1s89 s ILE 138 Ca 0.35 -1.62 -0.26 0.00 -0.26 0.00 0.00 60.65 58.86 1s89 s ILE 138 Cb -0.21 -1.73 -0.02 0.00 1.25 0.00 0.00 42.46 41.76 1s89 s ILE 138 CO 0.22 0.01 0.86 -0.76 0.24 0.00 0.00 174.94 175.51 1s89 s LEU 139 N -1.95 4.20 0.14 0.37 2.01 -1.26 -1.07 118.68 121.12 1s89 s LEU 139 Ca 0.09 1.25 0.06 0.00 0.01 0.00 0.00 54.13 55.55 1s89 s LEU 139 Cb -0.10 -3.29 -0.04 0.00 0.01 0.00 0.00 46.19 42.77 1s89 s LEU 139 CO 0.05 -0.39 -0.14 0.27 1.01 0.00 0.00 176.35 177.15 1s89 s ILE 140 N 2.01 1.40 0.54 -0.59 -4.36 -0.78 -4.72 121.20 114.71 1s89 s ILE 140 Ca 0.40 -1.82 -0.20 0.00 -0.26 0.00 0.00 60.65 58.77 1s89 s ILE 140 Cb -0.17 -1.64 -0.05 0.00 1.25 0.00 0.00 42.46 41.85 1s89 s ILE 140 CO 0.14 -0.45 1.20 -2.16 0.24 0.00 0.00 174.94 173.90 1s89 s PRO 141 N -2.87 3.29 -0.68 0.37 0.04 -1.26 -0.20 135.00 133.68 1s89 s PRO 141 Ca 0.12 1.81 -0.23 0.00 0.04 0.00 0.00 61.00 62.74 1s89 s PRO 141 Cb -0.04 -2.11 0.07 0.00 0.04 0.00 0.00 34.50 32.46 1s89 s PRO 141 CO 0.03 -0.95 1.01 0.34 0.04 0.00 0.00 177.00 177.47 1s89 s ASP 142 N -1.50 6.19 0.27 6.66 -1.08 -0.27 -4.62 116.67 122.32 1s89 s ASP 142 Ca 0.72 -0.98 -0.04 0.00 -0.52 0.00 0.00 52.55 51.73 1s89 s ASP 142 Cb -0.30 -2.43 0.33 0.00 -1.46 0.00 0.00 42.92 39.06 1s89 s ASP 142 CO 0.34 -1.47 1.94 0.22 0.52 0.00 0.00 175.17 176.71 1s89 h TYR 143 N 9.60 1.17 -0.08 -5.34 3.20 -1.91 -1.63 116.97 121.97 1s89 h TYR 143 Ca -0.27 0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.64 1s89 h TYR 143 Cb 1.07 -0.39 -0.02 0.00 1.54 0.00 0.00 36.73 38.93 1s89 h TYR 143 CO 1.00 0.75 -0.02 1.96 -1.64 0.00 0.00 178.16 180.20 1s89 h GLN 144 N 1.25 -0.01 -0.75 1.82 7.50 -1.99 0.36 115.11 123.29 1s89 h GLN 144 Ca 0.33 0.00 -0.03 0.00 0.50 0.00 0.00 58.65 59.45 1s89 h GLN 144 Cb -0.12 0.00 -0.03 0.00 0.05 0.00 0.00 27.48 27.38 1s89 h GLN 144 CO -0.07 -0.00 0.33 0.07 -1.50 0.00 0.00 178.83 177.66 1s89 h ARG 145 N -0.01 1.09 -0.30 1.46 -0.00 -1.91 0.93 114.38 115.64 1s89 h ARG 145 Ca 0.04 -0.17 -0.02 0.00 -0.00 0.00 0.00 59.98 59.83 1s89 h ARG 145 Cb 0.07 -0.19 -0.01 0.00 -0.00 0.00 0.00 29.97 29.84 1s89 h ARG 145 CO -0.09 0.86 0.12 -0.92 -0.00 0.00 0.00 179.97 179.94 1s89 h TYR 146 N 1.07 0.46 -0.33 4.08 3.20 -0.69 -1.79 116.97 122.96 1s89 h TYR 146 Ca 0.26 -0.03 -0.15 0.00 3.14 0.00 0.00 58.73 61.94 1s89 h TYR 146 Cb 0.15 -0.14 -0.00 0.00 1.54 0.00 0.00 36.73 38.28 1s89 h TYR 146 CO 0.01 0.44 -0.40 1.25 -1.64 0.00 0.00 178.16 177.83 1s89 h LEU 147 N 0.34 0.92 -1.05 2.82 5.85 -0.02 -2.87 115.31 121.30 1s89 h LEU 147 Ca 0.10 -0.49 0.06 0.00 0.84 0.00 0.00 57.88 58.39 1s89 h LEU 147 Cb 0.18 -0.26 -0.06 0.00 0.37 0.00 0.00 40.66 40.88 1s89 h LEU 147 CO -0.01 1.22 0.63 0.00 -0.34 0.00 0.00 178.44 179.95 1s89 h ALA 148 N 0.73 1.42 0.00 1.25 0.00 -0.74 0.16 119.26 122.07 1s89 h ALA 148 Ca 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1s89 h ALA 148 Cb 0.99 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1s89 h ALA 148 CO 0.09 0.44 0.00 -0.25 0.00 0.00 0.00 179.25 179.54 1s89 n ASP 149 N -4.48 0.00 -0.06 0.00 10.43 -0.68 -2.76 116.55 118.99 1s89 n ASP 149 Ca 0.15 0.24 -0.10 0.00 2.57 0.00 0.00 54.79 57.65 1s89 n ASP 149 Cb 0.17 -0.39 -0.15 0.00 1.84 0.00 0.00 41.12 42.59 1s89 n ASP 149 CO 0.00 0.00 0.00 0.54 -1.07 0.00 0.00 177.20 176.67 1s89 n ARG 150 N -1.39 0.67 -0.71 -1.24 5.12 0.49 -4.29 116.66 115.30 1s89 n ARG 150 Ca 0.07 0.14 0.08 0.00 -1.93 0.00 0.00 57.85 56.21 1s89 n ARG 150 Cb 0.19 -1.64 0.35 0.00 -1.16 0.00 0.00 32.46 30.20 1s89 n ARG 150 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 1s89 n LEU 151 N -2.92 5.02 0.00 0.55 4.77 -0.84 -5.11 117.00 118.47 1s89 n LEU 151 Ca -0.26 -2.83 0.00 0.00 -0.03 0.00 0.00 56.01 52.89 1s89 n LEU 151 Cb 1.10 -0.62 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 1s89 n LEU 151 CO 0.43 0.68 0.13 0.29 -1.33 0.00 0.00 177.39 177.60