#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i18 s PHE 2 N 0.00 -0.15 0.00 2.03 -0.12 -1.26 -5.07 117.98 113.41 1i18 s PHE 2 Ca 0.00 0.36 0.00 0.00 -0.05 0.00 0.00 56.93 57.24 1i18 s PHE 2 Cb 0.00 0.46 0.00 0.00 -0.63 0.00 0.00 43.02 42.85 1i18 s PHE 2 CO 0.00 -0.07 0.00 0.25 -0.05 0.00 0.00 175.22 175.35 1i18 n THR 3 N 1.72 0.00 -1.47 -4.49 -2.24 -1.26 -4.98 114.28 101.56 1i18 n THR 3 Ca -0.11 0.00 -0.16 0.00 -2.27 0.00 0.00 64.05 61.51 1i18 n THR 3 Cb 0.57 -0.26 -0.07 0.00 -2.10 0.00 0.00 70.33 68.47 1i18 n THR 3 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1i18 n GLY 4 N 2.46 1.49 3.62 3.38 0.00 -1.26 -4.86 105.19 110.02 1i18 n GLY 4 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 1i18 n GLY 4 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1i18 s ILE 5 N -2.35 4.46 0.04 -0.61 -1.09 -1.26 -4.90 121.20 115.50 1i18 s ILE 5 Ca 0.00 1.46 -0.30 0.00 -2.23 0.00 0.00 60.65 59.58 1i18 s ILE 5 Cb 0.00 -4.44 -0.04 0.00 -1.58 0.00 0.00 42.46 36.40 1i18 s ILE 5 CO 0.00 -0.62 0.99 -0.69 -1.23 0.00 0.00 174.94 173.40 1i18 s VAL 6 N 3.79 4.66 0.31 2.92 1.01 -1.26 -4.94 120.40 126.89 1i18 s VAL 6 Ca 0.44 2.01 0.11 0.00 0.00 0.00 0.00 61.98 64.54 1i18 s VAL 6 Cb -0.11 -4.28 0.02 0.00 0.00 0.00 0.00 36.38 32.01 1i18 s VAL 6 CO 0.20 0.21 1.70 1.56 0.00 0.00 0.00 175.10 178.77 1i18 h GLN 7 N 6.37 0.00 -4.04 2.72 4.20 -1.95 -3.47 115.11 118.94 1i18 h GLN 7 Ca -0.42 -0.00 -0.22 0.00 0.06 0.00 0.00 58.65 58.07 1i18 h GLN 7 Cb 1.22 0.00 -0.09 0.00 0.30 0.00 0.00 27.48 28.91 1i18 h GLN 7 CO 0.74 0.51 -0.20 0.20 -0.67 0.00 0.00 178.83 179.42 1i18 s GLY 8 N -4.40 1.27 0.39 3.46 0.00 -1.02 -5.05 107.32 101.99 1i18 s GLY 8 Ca -0.02 -1.39 0.05 0.00 0.00 0.00 0.00 44.72 43.36 1i18 s GLY 8 CO 0.75 -0.94 0.03 -0.51 0.00 0.00 0.00 173.10 172.43 1i18 s THR 9 N -3.31 1.56 0.02 0.90 -4.23 -1.26 0.24 115.64 109.55 1i18 s THR 9 Ca 0.29 -2.00 -0.02 0.00 -1.18 0.00 0.00 61.69 58.78 1i18 s THR 9 Cb 0.00 -2.81 -0.02 0.00 1.34 0.00 0.00 72.50 71.02 1i18 s THR 9 CO 0.17 0.00 0.01 0.00 -0.54 0.00 0.00 174.62 174.26 1i18 s ALA 10 N -2.95 0.02 -0.26 3.99 0.00 0.18 -4.11 121.76 118.62 1i18 s ALA 10 Ca 0.32 -0.49 -0.04 0.00 0.00 0.00 0.00 51.96 51.75 1i18 s ALA 10 Cb 0.08 0.14 0.01 0.00 0.00 0.00 0.00 23.12 23.36 1i18 s ALA 10 CO 0.15 -0.17 0.00 0.21 0.00 0.00 0.00 175.76 175.95 1i18 s LYS 11 N -1.46 3.08 0.09 0.00 2.20 -0.83 0.81 119.74 123.63 1i18 s LYS 11 Ca -0.16 -0.84 -0.32 0.00 -0.36 0.00 0.00 55.97 54.30 1i18 s LYS 11 Cb -0.09 -3.15 -0.11 0.00 -1.51 0.00 0.00 37.83 32.96 1i18 s LYS 11 CO -0.00 -0.37 1.82 -0.11 -0.36 0.00 0.00 175.35 176.33 1i18 n LEU 12 N 4.78 3.84 -0.01 5.43 7.94 0.40 0.12 117.00 139.50 1i18 n LEU 12 Ca -0.16 0.99 -0.01 0.00 -1.11 0.00 0.00 56.01 55.72 1i18 n LEU 12 Cb 0.48 -1.50 -0.01 0.00 0.53 0.00 0.00 43.42 42.92 1i18 n LEU 12 CO 0.29 0.08 -0.56 0.55 -1.11 0.00 0.00 177.39 176.65 1i18 n VAL 13 N 4.65 0.11 -3.65 1.96 3.14 -0.88 -1.32 118.33 122.35 1i18 n VAL 13 Ca 0.19 -0.07 -0.15 0.00 -2.96 0.00 0.00 64.34 61.34 1i18 n VAL 13 Cb 0.35 -0.85 -0.07 0.00 -1.06 0.00 0.00 33.84 32.21 1i18 n VAL 13 CO 0.00 0.00 0.00 -0.44 -6.46 0.00 0.00 176.83 169.93 1i18 s SER 14 N -3.15 -0.41 -0.12 6.55 0.01 -1.16 -4.83 113.70 110.59 1i18 s SER 14 Ca -0.01 0.38 -0.01 0.00 1.31 0.00 0.00 55.95 57.63 1i18 s SER 14 Cb 0.01 0.42 -0.02 0.00 0.21 0.00 0.00 66.02 66.63 1i18 s SER 14 CO 0.07 -0.52 -0.10 -0.63 0.41 0.00 0.00 173.24 172.48 1i18 s ILE 15 N -1.26 3.39 -0.28 1.44 1.01 -1.26 -1.41 121.20 122.84 1i18 s ILE 15 Ca -0.12 -0.55 -0.06 0.00 0.00 0.00 0.00 60.65 59.91 1i18 s ILE 15 Cb -0.03 -2.43 0.00 0.00 0.01 0.00 0.00 42.46 40.01 1i18 s ILE 15 CO 0.07 0.53 0.06 -1.81 0.00 0.00 0.00 174.94 173.79 1i18 s ASP 16 N 0.10 5.01 -0.38 3.58 1.01 0.18 -4.98 116.67 121.19 1i18 s ASP 16 Ca -0.04 -0.61 -0.10 0.00 0.71 0.00 0.00 52.55 52.52 1i18 s ASP 16 Cb -0.14 -1.86 0.04 0.00 1.01 0.00 0.00 42.92 41.97 1i18 s ASP 16 CO 0.04 -0.15 0.20 -0.70 0.21 0.00 0.00 175.17 174.77 1i18 s GLU 17 N 1.51 2.72 -0.20 8.23 2.12 -1.26 0.16 118.70 131.97 1i18 s GLU 17 Ca 0.03 -1.20 -0.09 0.00 0.36 0.00 0.00 54.97 54.07 1i18 s GLU 17 Cb -0.17 -3.69 -0.04 0.00 0.26 0.00 0.00 34.13 30.49 1i18 s GLU 17 CO 0.02 -0.76 0.10 0.15 -0.54 0.00 0.00 175.26 174.23 1i18 s LYS 18 N 1.49 4.04 0.54 4.30 1.02 0.10 -4.95 119.74 126.28 1i18 s LYS 18 Ca 0.01 -0.30 0.32 0.00 0.02 0.00 0.00 55.97 56.02 1i18 s LYS 18 Cb -0.20 -3.34 1.49 0.00 -0.52 0.00 0.00 37.83 35.26 1i18 s LYS 18 CO 0.05 0.22 1.87 -1.00 -0.92 0.00 0.00 175.35 175.56 1i18 h PRO 19 N 6.91 0.00 0.12 -1.68 0.13 -2.01 0.47 132.00 135.94 1i18 h PRO 19 Ca -0.38 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.44 1i18 h PRO 19 Cb 1.16 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.32 1i18 h PRO 19 CO 0.70 0.00 -1.26 -0.91 -0.23 0.00 0.00 178.00 176.31 1i18 h ASN 20 N 0.00 0.89 -4.99 1.44 2.35 -2.03 -3.47 115.58 109.77 1i18 h ASN 20 Ca 0.44 -0.82 -0.11 0.00 -0.55 0.00 0.00 56.30 55.25 1i18 h ASN 20 Cb 1.79 -0.28 -0.20 0.00 0.05 0.00 0.00 38.32 39.68 1i18 h ASN 20 CO -0.00 1.63 -0.20 -0.36 -1.65 0.00 0.00 177.43 176.84 1i18 s PHE 21 N -2.98 -0.25 0.15 1.19 0.08 0.16 -4.95 117.98 111.39 1i18 s PHE 21 Ca -0.09 0.38 -0.14 0.00 0.12 0.00 0.00 56.93 57.20 1i18 s PHE 21 Cb 0.05 0.15 -0.07 0.00 -0.57 0.00 0.00 43.02 42.58 1i18 s PHE 21 CO 0.94 -0.43 0.54 0.50 -0.10 0.00 0.00 175.22 176.67 1i18 s ARG 22 N -1.37 3.96 -0.02 0.44 3.52 -1.05 -0.72 118.95 123.71 1i18 s ARG 22 Ca -0.13 0.47 0.04 0.00 -0.13 0.00 0.00 55.73 55.98 1i18 s ARG 22 Cb -0.04 -2.92 -0.01 0.00 -1.56 0.00 0.00 34.95 30.43 1i18 s ARG 22 CO 0.05 0.47 -0.13 0.99 -0.81 0.00 0.00 175.30 175.87 1i18 s THR 23 N -1.48 1.06 -0.03 4.11 2.01 0.42 -0.83 115.64 120.89 1i18 s THR 23 Ca 0.38 -0.55 0.04 0.00 0.31 0.00 0.00 61.69 61.87 1i18 s THR 23 Cb -0.15 -0.90 -0.00 0.00 0.01 0.00 0.00 72.50 71.46 1i18 s THR 23 CO 0.19 0.31 -0.13 -1.00 -0.69 0.00 0.00 174.62 173.29 1i18 s HIS 24 N -0.13 1.33 -0.08 4.92 3.76 -0.11 0.49 115.29 125.47 1i18 s HIS 24 Ca 0.02 -0.34 0.05 0.00 -0.15 0.00 0.00 55.06 54.64 1i18 s HIS 24 Cb -0.07 -0.91 -0.01 0.00 1.11 0.00 0.00 32.58 32.71 1i18 s HIS 24 CO 0.00 -0.11 -0.24 0.08 -0.85 0.00 0.00 174.74 173.62 1i18 s VAL 25 N 0.02 2.05 0.45 -0.90 1.01 -0.50 0.95 120.40 123.49 1i18 s VAL 25 Ca -0.02 -1.04 0.05 0.00 0.00 0.00 0.00 61.98 60.98 1i18 s VAL 25 Cb -0.09 -1.75 -0.04 0.00 0.00 0.00 0.00 36.38 34.50 1i18 s VAL 25 CO 0.01 0.56 0.11 0.68 0.00 0.00 0.00 175.10 176.46 1i18 s VAL 26 N 0.09 1.82 -0.27 2.92 -7.23 -0.56 -2.06 120.40 115.11 1i18 s VAL 26 Ca -0.11 -1.84 -0.08 0.00 -1.81 0.00 0.00 61.98 58.13 1i18 s VAL 26 Cb -0.16 -2.67 -0.02 0.00 0.56 0.00 0.00 36.38 34.10 1i18 s VAL 26 CO 0.06 0.00 0.09 -0.70 -0.31 0.00 0.00 175.10 174.24 1i18 s GLU 27 N -3.88 3.46 -0.14 4.82 2.12 0.32 -0.64 118.70 124.75 1i18 s GLU 27 Ca 0.29 -0.61 -0.24 0.00 0.36 0.00 0.00 54.97 54.76 1i18 s GLU 27 Cb 0.04 -3.39 -0.02 0.00 0.26 0.00 0.00 34.13 31.02 1i18 s GLU 27 CO 0.16 -0.29 0.77 -1.17 -0.54 0.00 0.00 175.26 174.18 1i18 s LEU 28 N 1.59 4.22 1.25 2.70 2.96 -0.44 -1.96 118.68 129.00 1i18 s LEU 28 Ca 0.05 1.15 -0.19 0.00 -0.22 0.00 0.00 54.13 54.92 1i18 s LEU 28 Cb -0.16 -3.15 0.30 0.00 0.50 0.00 0.00 46.19 43.68 1i18 s LEU 28 CO 0.04 -0.29 1.04 -2.16 -1.32 0.00 0.00 176.35 173.66 1i18 s PRO 29 N 1.68 -1.60 0.25 0.98 0.04 -1.26 -4.45 135.00 130.64 1i18 s PRO 29 Ca 0.37 0.15 -0.06 0.00 0.04 0.00 0.00 61.00 61.50 1i18 s PRO 29 Cb -0.17 -1.53 0.27 0.00 0.04 0.00 0.00 34.50 33.11 1i18 s PRO 29 CO 0.14 -4.01 1.93 0.22 0.04 0.00 0.00 177.00 175.33 1i18 h ASP 30 N -2.80 1.15 -0.02 6.66 1.82 -1.96 0.27 116.42 121.55 1i18 h ASP 30 Ca -0.47 -0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.13 1i18 h ASP 30 Cb 1.32 -0.29 0.00 0.00 0.68 0.00 0.00 39.33 41.04 1i18 h ASP 30 CO 0.37 0.83 0.00 0.00 -1.61 0.00 0.00 179.24 178.83 1i18 n HIS 31 N -4.38 0.00 0.30 0.28 1.44 -1.26 -3.39 115.22 108.21 1i18 n HIS 31 Ca 0.12 -0.00 0.04 0.00 -2.01 0.00 0.00 57.72 55.87 1i18 n HIS 31 Cb 0.01 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.07 1i18 n HIS 31 CO 0.00 0.00 0.00 -1.33 -2.81 0.00 0.00 176.34 172.20 1i18 n MET 32 N 0.18 3.35 -0.04 -1.40 2.81 -0.93 -4.47 117.12 116.62 1i18 n MET 32 Ca 0.19 -0.02 -0.08 0.00 -1.81 0.00 0.00 57.70 55.98 1i18 n MET 32 Cb 0.36 -0.96 0.08 0.00 -0.71 0.00 0.00 33.22 31.98 1i18 n MET 32 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1i18 h LEU 33 N 0.00 0.70 -9.70 4.03 3.38 -0.48 -3.38 115.31 109.87 1i18 h LEU 33 Ca 0.00 -0.30 -0.52 0.00 0.09 0.00 0.00 57.88 57.15 1i18 h LEU 33 Cb 0.24 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 1i18 h LEU 33 CO 0.00 1.00 0.24 -1.81 0.09 0.00 0.00 178.44 177.96 1i18 s ASP 34 N -6.84 7.45 0.00 -0.43 1.01 -1.25 -4.04 116.67 112.58 1i18 s ASP 34 Ca -0.08 1.72 0.00 0.00 0.71 0.00 0.00 52.55 54.89 1i18 s ASP 34 Cb 0.12 -2.53 0.00 0.00 1.01 0.00 0.00 42.92 41.52 1i18 s ASP 34 CO 0.84 0.15 0.00 0.61 0.21 0.00 0.00 175.17 176.98 1i18 n GLY 35 N 1.71 2.32 3.78 0.21 0.00 -1.26 -5.01 105.19 106.94 1i18 n GLY 35 Ca -0.04 -0.54 -0.37 0.00 0.00 0.00 0.00 46.02 45.07 1i18 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1i18 s LEU 36 N 0.00 4.11 0.20 0.99 0.20 -1.26 -5.05 118.68 117.88 1i18 s LEU 36 Ca 0.00 2.14 -0.12 0.00 0.69 0.00 0.00 54.13 56.84 1i18 s LEU 36 Cb 0.00 -4.19 -0.00 0.00 -0.43 0.00 0.00 46.19 41.57 1i18 s LEU 36 CO 0.00 -0.63 0.39 -1.83 -0.29 0.00 0.00 176.35 174.00 1i18 s GLU 37 N -2.53 1.34 0.65 1.98 -1.05 -1.26 -5.03 118.70 112.79 1i18 s GLU 37 Ca 0.59 -1.16 -0.17 0.00 -0.15 0.00 0.00 54.97 54.08 1i18 s GLU 37 Cb -0.25 0.43 -0.01 0.00 -0.44 0.00 0.00 34.13 33.87 1i18 s GLU 37 CO 0.30 -0.53 1.19 0.95 0.95 0.00 0.00 175.26 178.12 1i18 s THR 38 N -3.97 2.64 0.00 1.83 -4.23 -1.26 -2.00 115.64 108.64 1i18 s THR 38 Ca 0.18 0.35 0.00 0.00 -1.18 0.00 0.00 61.69 61.05 1i18 s THR 38 Cb 0.01 -3.01 0.00 0.00 1.34 0.00 0.00 72.50 70.84 1i18 s THR 38 CO 0.03 -0.13 0.00 0.61 -0.54 0.00 0.00 174.62 174.59 1i18 n GLY 39 N 0.29 1.65 3.83 3.99 0.00 -0.16 -4.90 105.19 109.89 1i18 n GLY 39 Ca 0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.83 1i18 n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i18 s ALA 40 N -3.43 2.91 -0.51 4.61 0.00 -0.85 -4.60 121.76 119.90 1i18 s ALA 40 Ca 0.00 0.24 -0.18 0.00 0.00 0.00 0.00 51.96 52.02 1i18 s ALA 40 Cb 0.00 -3.16 0.07 0.00 0.00 0.00 0.00 23.12 20.03 1i18 s ALA 40 CO 0.00 -0.58 0.54 -1.54 0.00 0.00 0.00 175.76 174.19 1i18 s SER 41 N -3.10 6.19 -0.02 0.00 1.04 -1.00 -0.79 113.70 116.02 1i18 s SER 41 Ca 0.60 -1.19 -0.24 0.00 0.48 0.00 0.00 55.95 55.61 1i18 s SER 41 Cb -0.13 -2.25 -0.04 0.00 0.10 0.00 0.00 66.02 63.70 1i18 s SER 41 CO 0.37 -0.82 0.72 -0.69 0.98 0.00 0.00 173.24 173.79 1i18 s VAL 42 N 2.20 4.93 -0.27 5.02 1.01 0.18 0.25 120.40 133.71 1i18 s VAL 42 Ca 0.10 1.50 -0.12 0.00 0.00 0.00 0.00 61.98 63.46 1i18 s VAL 42 Cb -0.22 -4.06 -0.05 0.00 0.00 0.00 0.00 36.38 32.05 1i18 s VAL 42 CO 0.09 0.30 0.24 0.00 0.00 0.00 0.00 175.10 175.73 1i18 s ALA 43 N 0.42 3.54 -0.54 5.51 0.00 -0.51 -1.14 121.76 129.05 1i18 s ALA 43 Ca 0.38 -1.00 -0.20 0.00 0.00 0.00 0.00 51.96 51.14 1i18 s ALA 43 Cb -0.19 -2.54 0.07 0.00 0.00 0.00 0.00 23.12 20.46 1i18 s ALA 43 CO 0.20 -0.56 0.70 -1.01 0.00 0.00 0.00 175.76 175.09 1i18 s HIS 44 N 1.81 2.99 -0.22 0.00 3.76 -0.31 -1.68 115.29 121.63 1i18 s HIS 44 Ca 0.09 -0.57 0.00 0.00 -0.15 0.00 0.00 55.06 54.44 1i18 s HIS 44 Cb -0.16 -3.74 0.00 0.00 1.11 0.00 0.00 32.58 29.79 1i18 s HIS 44 CO 0.10 -1.16 0.00 -1.71 -0.85 0.00 0.00 174.74 171.12 1i18 n ASN 45 N 6.44 -4.64 0.00 1.40 2.85 0.93 -1.66 115.26 120.58 1i18 n ASN 45 Ca -0.06 0.05 0.00 0.00 -0.11 0.00 0.00 54.58 54.46 1i18 n ASN 45 Cb 0.45 -2.98 0.00 0.00 1.24 0.00 0.00 39.78 38.49 1i18 n ASN 45 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1i18 n GLY 46 N 0.64 0.93 3.52 8.20 0.00 -1.25 -5.01 105.19 112.21 1i18 n GLY 46 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 1i18 n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i18 s LEU 49 N 2.27 1.89 0.11 0.00 2.34 -0.29 -4.96 118.68 120.04 1i18 s LEU 49 Ca 0.48 -1.06 0.03 0.00 0.06 0.00 0.00 54.13 53.63 1i18 s LEU 49 Cb -0.18 0.42 -0.04 0.00 -0.56 0.00 0.00 46.19 45.83 1i18 s LEU 49 CO 0.16 -0.71 0.17 -0.89 -1.06 0.00 0.00 176.35 174.02 1i18 s THR 50 N -3.98 4.91 -0.34 5.48 2.01 -1.26 0.49 115.64 122.94 1i18 s THR 50 Ca 0.16 -0.72 -0.29 0.00 0.31 0.00 0.00 61.69 61.15 1i18 s THR 50 Cb 0.07 -3.44 0.01 0.00 0.01 0.00 0.00 72.50 69.15 1i18 s THR 50 CO -0.03 0.03 1.18 -0.69 -0.69 0.00 0.00 174.62 174.42 1i18 s VAL 51 N -1.57 4.31 0.05 3.82 1.01 0.03 -2.36 120.40 125.69 1i18 s VAL 51 Ca 0.32 1.47 -0.18 0.00 0.00 0.00 0.00 61.98 63.59 1i18 s VAL 51 Cb -0.12 -4.35 -0.14 0.00 0.00 0.00 0.00 36.38 31.77 1i18 s VAL 51 CO 0.25 -0.58 1.31 0.71 0.00 0.00 0.00 175.10 176.80 1i18 h THR 52 N 5.92 1.35 -2.53 3.92 1.35 -0.14 -0.40 112.91 122.37 1i18 h THR 52 Ca -0.23 -1.55 -0.05 0.00 -0.55 0.00 0.00 66.41 64.03 1i18 h THR 52 Cb 1.07 1.95 -0.16 0.00 -1.73 0.00 0.00 68.15 69.28 1i18 h THR 52 CO 1.05 0.47 0.12 -0.70 -0.25 0.00 0.00 175.52 176.21 1i18 s GLU 53 N -4.05 1.09 -0.17 4.72 2.12 -0.91 -4.78 118.70 116.72 1i18 s GLU 53 Ca -0.13 -0.09 -0.06 0.00 0.36 0.00 0.00 54.97 55.04 1i18 s GLU 53 Cb 0.06 0.50 -0.04 0.00 0.26 0.00 0.00 34.13 34.92 1i18 s GLU 53 CO 0.80 -0.39 0.03 0.42 -0.54 0.00 0.00 175.26 175.58 1i18 s ILE 54 N -2.20 4.51 -1.00 -3.70 1.01 -1.26 0.28 121.20 118.84 1i18 s ILE 54 Ca -0.06 -0.14 -0.01 0.00 0.00 0.00 0.00 60.65 60.44 1i18 s ILE 54 Cb -0.01 -3.01 0.31 0.00 0.01 0.00 0.00 42.46 39.76 1i18 s ILE 54 CO 0.01 0.48 1.59 0.59 0.00 0.00 0.00 174.94 177.60 1i18 n ASN 55 N 3.47 6.64 0.00 3.58 3.02 0.12 -4.94 115.26 127.16 1i18 n ASN 55 Ca -0.17 -3.58 0.00 0.00 -0.03 0.00 0.00 54.58 50.80 1i18 n ASN 55 Cb 0.52 -1.14 0.00 0.00 -0.61 0.00 0.00 39.78 38.55 1i18 n ASN 55 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i18 n GLY 56 N 0.48 1.96 0.20 7.41 0.00 -1.26 -1.78 105.19 112.20 1i18 n GLY 56 Ca 0.37 -0.16 0.10 0.00 0.00 0.00 0.00 46.02 46.33 1i18 n GLY 56 CO 0.00 0.00 0.00 3.45 0.00 0.00 0.00 173.32 176.77 1i18 h ASN 57 N 0.00 0.00 -4.32 1.61 -1.07 -1.92 -3.46 115.58 106.41 1i18 h ASN 57 Ca 0.00 0.00 -0.51 0.00 0.07 0.00 0.00 56.30 55.86 1i18 h ASN 57 Cb 0.00 0.00 0.09 0.00 -2.07 0.00 0.00 38.32 36.34 1i18 h ASN 57 CO 0.00 0.13 0.37 -1.00 0.07 0.00 0.00 177.43 177.00 1i18 s HIS 58 N -3.14 3.10 -0.04 4.14 3.76 -0.73 -1.33 115.29 121.04 1i18 s HIS 58 Ca 0.06 1.43 -0.02 0.00 -0.15 0.00 0.00 55.06 56.39 1i18 s HIS 58 Cb 0.06 -2.89 0.03 0.00 1.11 0.00 0.00 32.58 30.88 1i18 s HIS 58 CO 0.69 -1.23 0.05 0.08 -0.85 0.00 0.00 174.74 173.49 1i18 s VAL 59 N -2.99 -0.10 -0.12 -0.90 1.01 0.18 0.16 120.40 117.64 1i18 s VAL 59 Ca 0.59 0.38 -0.19 0.00 0.00 0.00 0.00 61.98 62.76 1i18 s VAL 59 Cb -0.14 -0.14 -0.04 0.00 0.00 0.00 0.00 36.38 36.06 1i18 s VAL 59 CO 0.53 0.16 0.52 -0.94 0.00 0.00 0.00 175.10 175.37 1i18 s SER 60 N 1.94 6.71 0.20 3.32 1.04 0.14 -1.49 113.70 125.56 1i18 s SER 60 Ca 0.02 0.85 0.10 0.00 0.48 0.00 0.00 55.95 57.39 1i18 s SER 60 Cb -0.12 -2.30 -0.04 0.00 0.10 0.00 0.00 66.02 63.65 1i18 s SER 60 CO -0.03 -0.05 -0.19 0.72 0.98 0.00 0.00 173.24 174.67 1i18 s PHE 61 N 0.81 2.00 0.26 5.02 -0.71 0.27 0.60 117.98 126.23 1i18 s PHE 61 Ca 0.27 -0.43 -0.08 0.00 -1.04 0.00 0.00 56.93 55.65 1i18 s PHE 61 Cb -0.15 -0.95 -0.06 0.00 -1.21 0.00 0.00 43.02 40.64 1i18 s PHE 61 CO 0.11 0.46 0.56 0.16 -1.34 0.00 0.00 175.22 175.16 1i18 s ASP 62 N -2.97 6.54 -0.27 1.98 -4.77 -1.00 -0.93 116.67 115.26 1i18 s ASP 62 Ca 0.21 0.84 -0.03 0.00 -3.30 0.00 0.00 52.55 50.27 1i18 s ASP 62 Cb -0.05 -2.19 0.15 0.00 -1.09 0.00 0.00 42.92 39.74 1i18 s ASP 62 CO 0.09 -0.13 0.50 -0.76 0.70 0.00 0.00 175.17 175.57 1i18 s LEU 63 N -3.15 -0.99 0.34 2.11 1.43 -0.01 -4.62 118.68 113.78 1i18 s LEU 63 Ca 0.46 0.69 -0.29 0.00 -1.03 0.00 0.00 54.13 53.96 1i18 s LEU 63 Cb -0.11 1.68 -0.10 0.00 0.03 0.00 0.00 46.19 47.68 1i18 s LEU 63 CO 0.25 -0.27 1.34 -0.04 0.23 0.00 0.00 176.35 177.87 1i18 s MET 64 N 2.71 4.31 0.18 1.70 -1.94 -1.26 -2.54 119.30 122.46 1i18 s MET 64 Ca 0.13 2.28 -0.13 0.00 -1.71 0.00 0.00 55.69 56.26 1i18 s MET 64 Cb -0.15 -3.05 0.08 0.00 2.01 0.00 0.00 34.83 33.72 1i18 s MET 64 CO -0.18 -0.26 1.85 -0.22 -0.01 0.00 0.00 175.02 176.20 1i18 h LYS 65 N 3.36 0.74 -0.44 2.03 1.63 -1.92 0.71 116.57 122.68 1i18 h LYS 65 Ca -0.49 -0.04 -0.15 0.00 -0.85 0.00 0.00 60.65 59.12 1i18 h LYS 65 Cb 1.23 -0.17 -0.01 0.00 -0.60 0.00 0.00 32.23 32.68 1i18 h LYS 65 CO 0.66 0.49 -0.30 1.49 -3.45 0.00 0.00 179.45 178.33 1i18 h GLU 66 N 0.77 0.98 -0.95 1.90 4.81 -1.99 -0.36 114.58 119.74 1i18 h GLU 66 Ca 0.21 -0.47 -0.01 0.00 -0.13 0.00 0.00 59.36 58.96 1i18 h GLU 66 Cb -0.09 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 29.24 1i18 h GLU 66 CO -0.04 1.14 0.56 1.15 -0.73 0.00 0.00 179.01 181.09 1i18 h THR 67 N 0.82 1.26 -0.38 0.32 2.02 -1.82 0.32 112.91 115.44 1i18 h THR 67 Ca 0.09 -0.58 0.00 0.00 0.77 0.00 0.00 66.41 66.69 1i18 h THR 67 Cb 0.89 -0.07 -0.02 0.00 -1.74 0.00 0.00 68.15 67.22 1i18 h THR 67 CO 0.08 0.28 0.25 0.25 0.37 0.00 0.00 175.52 176.75 1i18 h LEU 68 N 1.31 0.44 -0.53 2.58 5.85 0.95 0.36 115.31 126.26 1i18 h LEU 68 Ca 0.34 -0.01 -0.12 0.00 0.84 0.00 0.00 57.88 58.93 1i18 h LEU 68 Cb -0.05 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 40.86 1i18 h LEU 68 CO -0.06 0.32 -0.13 -0.09 -0.34 0.00 0.00 178.44 178.14 1i18 h ARG 69 N 0.51 1.03 -0.32 1.25 9.65 -0.46 -2.81 114.38 123.23 1i18 h ARG 69 Ca 0.14 -0.39 -0.14 0.00 -1.10 0.00 0.00 59.98 58.49 1i18 h ARG 69 Cb -0.06 -0.06 -0.00 0.00 -1.39 0.00 0.00 29.97 28.46 1i18 h ARG 69 CO -0.03 1.08 -0.34 0.97 2.80 0.00 0.00 179.97 184.45 1i18 h ILE 70 N 0.90 1.29 -3.13 1.20 2.10 0.08 -3.44 117.51 116.51 1i18 h ILE 70 Ca 0.14 -1.52 -0.15 0.00 1.08 0.00 0.00 64.86 64.41 1i18 h ILE 70 Cb 0.70 1.53 0.05 0.00 -1.09 0.00 0.00 36.82 38.01 1i18 h ILE 70 CO 0.05 0.49 0.10 0.35 -1.08 0.00 0.00 178.15 178.07 1i18 n THR 71 N -4.18 0.00 -1.03 2.19 -2.24 0.12 -4.96 114.28 104.18 1i18 n THR 71 Ca -0.03 -0.40 -0.02 0.00 -2.27 0.00 0.00 64.05 61.33 1i18 n THR 71 Cb 0.51 -1.61 0.32 0.00 -2.10 0.00 0.00 70.33 67.46 1i18 n THR 71 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1i18 n ASN 72 N -3.17 4.90 -0.09 3.42 5.15 -1.26 -4.38 115.26 119.83 1i18 n ASN 72 Ca 0.05 -3.16 -0.13 0.00 -0.60 0.00 0.00 54.58 50.74 1i18 n ASN 72 Cb 0.19 -0.71 -0.04 0.00 -0.53 0.00 0.00 39.78 38.69 1i18 n ASN 72 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1i18 h LEU 73 N 2.85 0.78 -1.65 1.20 3.38 -1.86 -2.92 115.31 117.09 1i18 h LEU 73 Ca 0.18 -0.48 0.00 0.00 0.09 0.00 0.00 57.88 57.67 1i18 h LEU 73 Cb 2.16 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 42.69 1i18 h LEU 73 CO 0.63 1.10 0.37 1.23 0.09 0.00 0.00 178.44 181.85 1i18 h GLY 74 N 0.47 0.00 2.00 0.83 0.00 -1.70 -0.56 103.07 104.11 1i18 h GLY 74 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.37 1i18 h GLY 74 CO 0.08 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.91 1i18 h ASP 75 N 0.00 0.00 -4.00 0.19 2.03 -1.81 -3.44 116.42 109.39 1i18 h ASP 75 Ca 0.00 0.00 -0.55 0.00 -0.73 0.00 0.00 57.03 55.75 1i18 h ASP 75 Cb 0.73 0.00 0.13 0.00 -0.83 0.00 0.00 39.33 39.36 1i18 h ASP 75 CO 0.00 0.00 0.70 0.18 -1.03 0.00 0.00 179.24 179.09 1i18 n LEU 76 N -2.82 5.25 -3.85 0.15 4.77 -0.22 -5.02 117.00 115.26 1i18 n LEU 76 Ca -0.01 1.10 -0.12 0.00 -0.03 0.00 0.00 56.01 56.95 1i18 n LEU 76 Cb 0.16 -1.61 -0.13 0.00 -2.33 0.00 0.00 43.42 39.52 1i18 n LEU 76 CO 0.20 -0.19 -0.26 -0.54 -1.33 0.00 0.00 177.39 175.28 1i18 s LYS 77 N -2.53 0.15 0.68 3.23 1.02 -1.26 -5.12 119.74 115.91 1i18 s LYS 77 Ca 0.63 0.05 -0.17 0.00 0.02 0.00 0.00 55.97 56.50 1i18 s LYS 77 Cb -0.44 0.07 0.01 0.00 -0.52 0.00 0.00 37.83 36.94 1i18 s LYS 77 CO 0.56 -0.02 1.27 0.08 -0.92 0.00 0.00 175.35 176.32 1i18 s VAL 78 N -0.13 2.09 0.00 3.17 1.01 -1.26 -1.93 120.40 123.34 1i18 s VAL 78 Ca -0.02 0.05 0.00 0.00 0.00 0.00 0.00 61.98 62.01 1i18 s VAL 78 Cb -0.02 -2.90 0.00 0.00 0.00 0.00 0.00 36.38 33.46 1i18 s VAL 78 CO 0.00 -0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.70 1i18 n GLY 79 N 0.77 2.11 3.96 4.51 0.00 -0.43 -5.00 105.19 111.12 1i18 n GLY 79 Ca 0.15 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.96 1i18 n GLY 79 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1i18 s ASP 80 N -3.11 6.03 0.29 1.61 -1.08 -0.81 -4.86 116.67 114.74 1i18 s ASP 80 Ca 0.00 0.15 0.09 0.00 -0.52 0.00 0.00 52.55 52.27 1i18 s ASP 80 Cb 0.00 -1.59 -0.04 0.00 -1.46 0.00 0.00 42.92 39.83 1i18 s ASP 80 CO 0.00 -0.45 0.02 0.26 0.52 0.00 0.00 175.17 175.51 1i18 s TRP 81 N -2.32 2.66 0.07 -5.34 0.52 -1.26 -0.45 118.94 112.82 1i18 s TRP 81 Ca 0.44 -0.29 0.05 0.00 0.02 0.00 0.00 56.10 56.32 1i18 s TRP 81 Cb -0.10 -1.31 -0.03 0.00 -1.15 0.00 0.00 33.47 30.88 1i18 s TRP 81 CO 0.34 0.55 -0.13 0.54 0.02 0.00 0.00 176.95 178.27 1i18 s VAL 82 N -2.38 1.05 -0.47 4.03 0.11 0.24 -4.88 120.40 118.09 1i18 s VAL 82 Ca 0.33 -1.26 -0.28 0.00 -2.93 0.00 0.00 61.98 57.83 1i18 s VAL 82 Cb -0.05 -1.02 0.01 0.00 -1.53 0.00 0.00 36.38 33.80 1i18 s VAL 82 CO 0.20 -0.23 1.42 0.20 -3.33 0.00 0.00 175.10 173.36 1i18 s ASN 83 N -1.69 6.24 0.02 3.54 -0.87 -1.26 0.47 114.94 121.39 1i18 s ASN 83 Ca -0.03 0.61 0.04 0.00 -1.57 0.00 0.00 52.86 51.92 1i18 s ASN 83 Cb -0.10 -2.54 -0.03 0.00 -0.02 0.00 0.00 41.25 38.56 1i18 s ASN 83 CO 0.02 -1.55 -0.08 0.68 -2.57 0.00 0.00 177.10 173.59 1i18 s VAL 84 N 5.74 3.52 0.08 1.60 -7.23 0.14 0.31 120.40 124.55 1i18 s VAL 84 Ca 0.58 -0.88 -0.06 0.00 -1.81 0.00 0.00 61.98 59.81 1i18 s VAL 84 Cb -0.12 -2.54 -0.02 0.00 0.56 0.00 0.00 36.38 34.26 1i18 s VAL 84 CO 0.30 0.35 0.11 -1.83 -0.31 0.00 0.00 175.10 173.72 1i18 s GLU 85 N -1.53 0.76 -0.16 4.82 -1.05 -0.68 -2.42 118.70 118.45 1i18 s GLU 85 Ca 0.17 -1.05 -0.11 0.00 -0.15 0.00 0.00 54.97 53.83 1i18 s GLU 85 Cb -0.11 0.30 -0.05 0.00 -0.44 0.00 0.00 34.13 33.83 1i18 s GLU 85 CO 0.08 -0.21 0.21 -0.98 0.95 0.00 0.00 175.26 175.31 1i18 s ARG 86 N -3.88 4.03 0.08 -4.83 1.70 -1.26 -1.43 118.95 113.36 1i18 s ARG 86 Ca 0.06 -0.05 0.08 0.00 -0.47 0.00 0.00 55.73 55.35 1i18 s ARG 86 Cb 0.06 -3.36 -0.03 0.00 -0.57 0.00 0.00 34.95 31.05 1i18 s ARG 86 CO -0.11 0.41 -0.22 0.00 -1.08 0.00 0.00 175.30 174.31 1i18 s ALA 87 N -0.01 1.86 0.04 7.88 0.00 0.14 -4.92 121.76 126.75 1i18 s ALA 87 Ca 0.13 -1.21 0.00 0.00 0.00 0.00 0.00 51.96 50.89 1i18 s ALA 87 Cb -0.12 -0.30 -0.03 0.00 0.00 0.00 0.00 23.12 22.67 1i18 s ALA 87 CO 0.02 0.40 -0.04 0.00 0.00 0.00 0.00 175.76 176.14 1i18 s ALA 88 N -1.02 0.34 0.25 0.00 0.00 -1.26 -2.37 121.76 117.70 1i18 s ALA 88 Ca 0.08 -0.83 -0.06 0.00 0.00 0.00 0.00 51.96 51.14 1i18 s ALA 88 Cb -0.10 0.17 0.26 0.00 0.00 0.00 0.00 23.12 23.45 1i18 s ALA 88 CO 0.04 -0.20 1.93 0.87 0.00 0.00 0.00 175.76 178.39 1i18 h LYS 89 N 4.11 1.33 -5.17 0.00 1.57 -1.99 -3.43 116.57 112.98 1i18 h LYS 89 Ca -0.33 -0.08 -0.36 0.00 -1.87 0.00 0.00 60.65 58.01 1i18 h LYS 89 Cb 1.19 -0.30 -0.16 0.00 0.08 0.00 0.00 32.23 33.04 1i18 h LYS 89 CO 0.49 0.88 -0.73 -0.59 -0.57 0.00 0.00 179.45 178.94 1i18 s PHE 90 N -6.11 1.31 0.18 -1.35 -0.71 -1.26 -5.16 117.98 104.88 1i18 s PHE 90 Ca -0.13 -0.68 -0.12 0.00 -1.04 0.00 0.00 56.93 54.96 1i18 s PHE 90 Cb 0.18 -0.67 0.00 0.00 -1.21 0.00 0.00 43.02 41.32 1i18 s PHE 90 CO 0.82 0.11 0.37 0.45 -1.34 0.00 0.00 175.22 175.63 1i18 s SER 91 N -2.94 -0.05 0.25 1.98 0.15 -1.26 -5.04 113.70 106.78 1i18 s SER 91 Ca 0.14 -0.78 -0.06 0.00 0.70 0.00 0.00 55.95 55.95 1i18 s SER 91 Cb -0.00 0.49 0.26 0.00 -1.71 0.00 0.00 66.02 65.06 1i18 s SER 91 CO 0.02 -0.96 1.93 0.44 1.20 0.00 0.00 173.24 175.86 1i18 h ASP 92 N 2.42 1.15 -6.95 5.45 3.32 -2.01 -3.45 116.42 116.34 1i18 h ASP 92 Ca -0.30 -0.03 -0.57 0.00 0.02 0.00 0.00 57.03 56.14 1i18 h ASP 92 Cb 1.24 -0.29 -0.17 0.00 0.22 0.00 0.00 39.33 40.33 1i18 h ASP 92 CO 0.44 0.83 -0.91 -1.84 -1.72 0.00 0.00 179.24 176.04 1i18 n GLU 93 N -4.39 -0.85 -0.16 3.56 0.28 -1.26 -4.80 120.64 113.02 1i18 n GLU 93 Ca 0.12 0.07 -0.11 0.00 -0.16 0.00 0.00 57.16 57.08 1i18 n GLU 93 Cb 0.01 -3.18 -0.00 0.00 1.43 0.00 0.00 31.44 29.70 1i18 n GLU 93 CO 0.00 0.00 0.00 0.82 -0.16 0.00 0.00 177.13 177.79 1i18 h ILE 94 N -1.68 1.27 -6.43 3.84 1.08 -2.07 -3.47 117.51 110.04 1i18 h ILE 94 Ca -0.62 -1.39 -0.42 0.00 -0.39 0.00 0.00 64.86 62.04 1i18 h ILE 94 Cb 1.30 1.13 0.02 0.00 -3.07 0.00 0.00 36.82 36.20 1i18 h ILE 94 CO 0.64 0.48 -0.87 0.61 -0.69 0.00 0.00 178.15 178.32 1i18 n GLY 95 N -0.10 -1.14 0.00 5.37 0.00 -1.26 -4.96 105.19 103.11 1i18 n GLY 95 Ca -0.00 0.50 0.00 0.00 0.00 0.00 0.00 46.02 46.52 1i18 n GLY 95 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i18 n GLY 96 N -1.76 -1.94 0.00 -0.02 0.00 -1.26 -5.32 105.19 94.88 1i18 n GLY 96 Ca -0.17 -1.35 0.05 0.00 0.00 0.00 0.00 46.02 44.55 1i18 n GLY 96 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93