#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 -0.07 0.00 2.03 -0.12 -1.26 -5.07 117.98 113.49 1i18 s PHE 2 Ca 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 56.93 57.05 1i18 s PHE 2 Cb 0.00 0.48 0.00 0.00 -0.63 0.00 0.00 43.02 42.87 1i18 s PHE 2 CO 0.00 -0.03 0.00 0.25 -0.05 0.00 0.00 175.22 175.39 1i18 n THR 3 N 1.60 0.00 -1.60 -4.49 -2.24 -1.26 -4.98 114.28 101.31 1i18 n THR 3 Ca -0.10 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.54 1i18 n THR 3 Cb 0.57 -0.29 -0.05 0.00 -2.10 0.00 0.00 70.33 68.46 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 2.16 0.90 3.67 3.38 0.00 -1.26 -4.86 105.19 109.19 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 -2.23 4.75 0.25 -0.61 -1.09 -1.26 -4.90 121.20 116.10 1i18 s ILE 5 Ca 0.00 2.00 -0.24 0.00 -2.23 0.00 0.00 60.65 60.17 1i18 s ILE 5 Cb 0.00 -4.30 -0.09 0.00 -1.58 0.00 0.00 42.46 36.50 1i18 s ILE 5 CO 0.00 -0.08 0.84 -0.69 -1.23 0.00 0.00 174.94 173.78 1i18 s VAL 6 N 2.56 4.34 0.24 2.92 1.01 -1.26 -4.97 120.40 125.23 1i18 s VAL 6 Ca 0.45 1.67 0.01 0.00 0.00 0.00 0.00 61.98 64.11 1i18 s VAL 6 Cb -0.17 -4.04 0.01 0.00 0.00 0.00 0.00 36.38 32.18 1i18 s VAL 6 CO 0.12 0.30 1.62 1.56 0.00 0.00 0.00 175.10 178.69 1i18 h GLN 7 N 3.64 0.48 -2.78 2.72 1.08 -1.95 -3.48 115.11 114.81 1i18 h GLN 7 Ca -0.47 -0.24 0.08 0.00 -1.45 0.00 0.00 58.65 56.57 1i18 h GLN 7 Cb 1.20 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 28.59 1i18 h GLN 7 CO 0.66 0.81 0.35 0.20 -0.95 0.00 0.00 178.83 179.90 1i18 s GLY 8 N -4.09 0.04 0.48 3.46 0.00 -1.00 -5.05 107.32 101.16 1i18 s GLY 8 Ca -0.07 -0.35 0.05 0.00 0.00 0.00 0.00 44.72 44.36 1i18 s GLY 8 CO 0.81 0.23 0.19 -0.51 0.00 0.00 0.00 173.10 173.82 1i18 s THR 9 N -3.05 1.79 0.01 0.90 -4.23 -1.26 0.62 115.64 110.42 1i18 s THR 9 Ca 0.14 -1.73 -0.04 0.00 -1.18 0.00 0.00 61.69 58.88 1i18 s THR 9 Cb -0.04 -2.52 -0.01 0.00 1.34 0.00 0.00 72.50 71.27 1i18 s THR 9 CO 0.07 0.00 0.07 0.00 -0.54 0.00 0.00 174.62 174.22 1i18 s ALA 10 N -2.73 -0.14 -0.28 3.99 0.00 0.18 -4.20 121.76 118.59 1i18 s ALA 10 Ca 0.29 -0.28 -0.09 0.00 0.00 0.00 0.00 51.96 51.88 1i18 s ALA 10 Cb 0.02 0.10 -0.03 0.00 0.00 0.00 0.00 23.12 23.21 1i18 s ALA 10 CO 0.17 -0.17 0.13 0.21 0.00 0.00 0.00 175.76 176.09 1i18 s LYS 11 N -1.28 3.63 0.16 0.00 2.20 -0.88 0.11 119.74 123.68 1i18 s LYS 11 Ca -0.14 -0.51 -0.31 0.00 -0.36 0.00 0.00 55.97 54.64 1i18 s LYS 11 Cb -0.08 -3.49 -0.11 0.00 -1.51 0.00 0.00 37.83 32.64 1i18 s LYS 11 CO 0.00 -0.26 1.76 -1.17 -0.36 0.00 0.00 175.35 175.33 1i18 s LEU 12 N 1.65 4.38 0.00 5.43 2.96 0.94 0.11 118.68 134.16 1i18 s LEU 12 Ca 0.06 2.79 0.00 0.00 -0.22 0.00 0.00 54.13 56.76 1i18 s LEU 12 Cb -0.16 -3.58 0.00 0.00 0.50 0.00 0.00 46.19 42.95 1i18 s LEU 12 CO 0.06 -0.98 0.00 0.55 -1.32 0.00 0.00 176.35 174.67 1i18 n VAL 13 N 4.37 0.00 -3.82 1.68 3.14 -0.81 -1.16 118.33 121.73 1i18 n VAL 13 Ca 0.17 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.42 1i18 n VAL 13 Cb 0.37 -0.45 -0.13 0.00 -1.06 0.00 0.00 33.84 32.57 1i18 n VAL 13 CO 0.00 0.00 0.00 -0.55 -6.46 0.00 0.00 176.83 169.82 1i18 s SER 14 N -2.13 -0.14 -0.14 6.55 0.15 -1.12 -4.84 113.70 112.02 1i18 s SER 14 Ca 0.00 0.28 -0.03 0.00 0.70 0.00 0.00 55.95 56.90 1i18 s SER 14 Cb 0.00 0.28 -0.03 0.00 -1.71 0.00 0.00 66.02 64.57 1i18 s SER 14 CO 0.00 -0.05 -0.06 -0.63 1.20 0.00 0.00 173.24 173.70 1i18 s ILE 15 N 0.09 3.74 -0.30 6.45 1.01 -1.26 -0.75 121.20 130.18 1i18 s ILE 15 Ca -0.00 -0.42 -0.07 0.00 0.00 0.00 0.00 60.65 60.16 1i18 s ILE 15 Cb -0.01 -2.62 0.01 0.00 0.01 0.00 0.00 42.46 39.85 1i18 s ILE 15 CO 0.00 0.51 0.09 -1.81 0.00 0.00 0.00 174.94 173.73 1i18 s ASP 16 N 0.26 5.17 -0.40 3.58 1.01 0.24 -4.99 116.67 121.54 1i18 s ASP 16 Ca -0.04 -0.71 -0.14 0.00 0.71 0.00 0.00 52.55 52.36 1i18 s ASP 16 Cb -0.14 -1.89 0.02 0.00 1.01 0.00 0.00 42.92 41.91 1i18 s ASP 16 CO 0.03 -0.20 0.28 -0.70 0.21 0.00 0.00 175.17 174.80 1i18 s GLU 17 N 1.50 3.03 -0.16 8.23 2.12 -1.26 0.98 118.70 133.14 1i18 s GLU 17 Ca 0.03 -0.97 -0.03 0.00 0.36 0.00 0.00 54.97 54.35 1i18 s GLU 17 Cb -0.17 -3.93 -0.02 0.00 0.26 0.00 0.00 34.13 30.26 1i18 s GLU 17 CO 0.03 -0.70 -0.05 0.15 -0.54 0.00 0.00 175.26 174.14 1i18 s LYS 18 N 1.67 3.58 0.46 4.30 1.02 -0.12 -4.95 119.74 125.69 1i18 s LYS 18 Ca 0.05 -0.56 0.24 0.00 0.02 0.00 0.00 55.97 55.71 1i18 s LYS 18 Cb -0.19 -2.89 1.25 0.00 -0.52 0.00 0.00 37.83 35.48 1i18 s LYS 18 CO 0.10 0.16 1.84 -1.00 -0.92 0.00 0.00 175.35 175.52 1i18 h PRO 19 N 6.96 0.24 -0.23 -1.68 0.13 -2.01 0.55 132.00 135.96 1i18 h PRO 19 Ca -0.32 -0.01 -0.20 0.00 -0.87 0.00 0.00 66.00 64.59 1i18 h PRO 19 Cb 1.19 -0.05 0.01 0.00 0.13 0.00 0.00 31.00 32.27 1i18 h PRO 19 CO 0.61 0.16 -0.65 -0.91 -0.23 0.00 0.00 178.00 176.97 1i18 h ASN 20 N 0.25 0.98 -4.99 1.44 2.35 -2.03 -3.46 115.58 110.11 1i18 h ASN 20 Ca 0.50 -0.58 -0.10 0.00 -0.55 0.00 0.00 56.30 55.57 1i18 h ASN 20 Cb 1.51 -0.28 -0.20 0.00 0.05 0.00 0.00 38.32 39.40 1i18 h ASN 20 CO -0.14 1.38 -0.14 -0.36 -1.65 0.00 0.00 177.43 176.52 1i18 s PHE 21 N -3.96 -0.31 0.09 1.19 0.08 0.19 -4.93 117.98 110.33 1i18 s PHE 21 Ca -0.11 0.49 -0.20 0.00 0.12 0.00 0.00 56.93 57.23 1i18 s PHE 21 Cb 0.09 0.19 -0.07 0.00 -0.57 0.00 0.00 43.02 42.66 1i18 s PHE 21 CO 0.90 -0.46 0.61 0.50 -0.10 0.00 0.00 175.22 176.67 1i18 s ARG 22 N -1.35 4.27 -0.07 0.44 3.52 -0.84 -0.95 118.95 123.98 1i18 s ARG 22 Ca -0.12 0.82 0.04 0.00 -0.13 0.00 0.00 55.73 56.33 1i18 s ARG 22 Cb -0.04 -3.24 0.00 0.00 -1.56 0.00 0.00 34.95 30.11 1i18 s ARG 22 CO 0.05 0.63 -0.18 0.99 -0.81 0.00 0.00 175.30 175.98 1i18 s THR 23 N -1.11 1.53 -0.02 4.11 2.01 0.28 -0.66 115.64 121.78 1i18 s THR 23 Ca 0.30 -0.73 0.05 0.00 0.31 0.00 0.00 61.69 61.62 1i18 s THR 23 Cb -0.20 -1.34 -0.01 0.00 0.01 0.00 0.00 72.50 70.95 1i18 s THR 23 CO 0.20 0.44 -0.18 -1.00 -0.69 0.00 0.00 174.62 173.40 1i18 s HIS 24 N 0.35 1.62 -0.06 4.92 3.76 -0.26 0.81 115.29 126.44 1i18 s HIS 24 Ca -0.12 -0.35 0.05 0.00 -0.15 0.00 0.00 55.06 54.50 1i18 s HIS 24 Cb -0.15 -1.06 -0.01 0.00 1.11 0.00 0.00 32.58 32.47 1i18 s HIS 24 CO 0.05 -0.06 -0.24 0.08 -0.85 0.00 0.00 174.74 173.72 1i18 s VAL 25 N -0.31 1.97 0.44 -0.90 1.01 0.07 0.12 120.40 122.80 1i18 s VAL 25 Ca 0.04 -1.01 0.06 0.00 0.00 0.00 0.00 61.98 61.08 1i18 s VAL 25 Cb -0.08 -1.68 -0.04 0.00 0.00 0.00 0.00 36.38 34.59 1i18 s VAL 25 CO -0.00 0.55 0.17 0.68 0.00 0.00 0.00 175.10 176.50 1i18 s VAL 26 N -0.04 2.04 -0.28 2.92 -7.23 -0.50 -1.92 120.40 115.39 1i18 s VAL 26 Ca -0.07 -1.74 -0.09 0.00 -1.81 0.00 0.00 61.98 58.27 1i18 s VAL 26 Cb -0.14 -2.78 -0.02 0.00 0.56 0.00 0.00 36.38 33.99 1i18 s VAL 26 CO 0.04 0.00 0.13 -0.70 -0.31 0.00 0.00 175.10 174.26 1i18 s GLU 27 N -3.93 3.55 -0.10 4.82 2.12 0.30 -0.83 118.70 124.63 1i18 s GLU 27 Ca 0.35 -0.57 -0.24 0.00 0.36 0.00 0.00 54.97 54.87 1i18 s GLU 27 Cb 0.03 -3.50 -0.03 0.00 0.26 0.00 0.00 34.13 30.90 1i18 s GLU 27 CO 0.19 -0.30 0.74 -1.17 -0.54 0.00 0.00 175.26 174.19 1i18 s LEU 28 N 1.64 4.27 1.32 2.70 2.96 -0.48 -2.08 118.68 129.01 1i18 s LEU 28 Ca 0.06 1.19 -0.21 0.00 -0.22 0.00 0.00 54.13 54.94 1i18 s LEU 28 Cb -0.16 -3.14 0.33 0.00 0.50 0.00 0.00 46.19 43.72 1i18 s LEU 28 CO 0.06 -0.21 1.03 -2.16 -1.32 0.00 0.00 176.35 173.75 1i18 s PRO 29 N 1.23 -2.11 0.22 0.98 0.04 -1.26 -4.52 135.00 129.57 1i18 s PRO 29 Ca 0.38 -0.01 -0.07 0.00 0.04 0.00 0.00 61.00 61.33 1i18 s PRO 29 Cb -0.18 -1.49 0.17 0.00 0.04 0.00 0.00 34.50 33.05 1i18 s PRO 29 CO 0.17 -4.31 1.80 0.38 0.04 0.00 0.00 177.00 175.09 1i18 h ASP 30 N -3.01 1.11 -0.01 6.66 2.03 -1.96 0.08 116.42 121.31 1i18 h ASP 30 Ca -0.43 -0.15 0.00 0.00 -0.73 0.00 0.00 57.03 55.72 1i18 h ASP 30 Cb 1.31 -0.29 0.00 0.00 -0.83 0.00 0.00 39.33 39.53 1i18 h ASP 30 CO 0.30 0.95 -0.00 0.00 -1.03 0.00 0.00 179.24 179.46 1i18 n HIS 31 N -4.30 0.00 0.18 4.15 1.44 -1.26 -3.37 115.22 112.06 1i18 n HIS 31 Ca 0.08 0.00 0.06 0.00 -2.01 0.00 0.00 57.72 55.85 1i18 n HIS 31 Cb 0.16 -0.00 -0.09 0.00 0.12 0.00 0.00 29.99 30.17 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 0.17 1.13 0.24 -1.40 2.81 -1.06 -4.26 117.12 114.74 1i18 n MET 32 Ca 0.19 -0.08 0.10 0.00 -1.81 0.00 0.00 57.70 56.10 1i18 n MET 32 Cb 0.35 -1.24 0.61 0.00 -0.71 0.00 0.00 33.22 32.23 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 0.00 -9.37 4.03 3.38 -0.99 -3.34 115.31 109.02 1i18 h LEU 33 Ca 0.00 0.00 -0.58 0.00 0.09 0.00 0.00 57.88 57.39 1i18 h LEU 33 Cb 0.50 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.18 1i18 h LEU 33 CO 0.00 0.18 -0.16 -1.81 0.09 0.00 0.00 178.44 176.74 1i18 s ASP 34 N -6.33 6.69 0.00 -0.43 1.01 -1.25 -4.27 116.67 112.09 1i18 s ASP 34 Ca -0.02 0.82 0.00 0.00 0.71 0.00 0.00 52.55 54.05 1i18 s ASP 34 Cb 0.13 -2.28 0.00 0.00 1.01 0.00 0.00 42.92 41.78 1i18 s ASP 34 CO 0.62 0.05 0.00 0.61 0.21 0.00 0.00 175.17 176.66 1i18 n GLY 35 N 3.08 2.36 3.78 0.21 0.00 -1.26 -5.01 105.19 108.35 1i18 n GLY 35 Ca -0.08 -0.55 -0.36 0.00 0.00 0.00 0.00 46.02 45.03 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 3.90 0.22 0.99 0.20 -1.25 -5.04 118.68 117.70 1i18 s LEU 36 Ca 0.00 2.19 -0.18 0.00 0.69 0.00 0.00 54.13 56.82 1i18 s LEU 36 Cb 0.00 -4.41 0.03 0.00 -0.43 0.00 0.00 46.19 41.38 1i18 s LEU 36 CO 0.00 -0.98 0.58 -1.83 -0.29 0.00 0.00 176.35 173.83 1i18 s GLU 37 N -2.97 1.50 0.55 1.98 -1.05 -1.26 -5.00 118.70 112.45 1i18 s GLU 37 Ca 0.67 -0.91 -0.20 0.00 -0.15 0.00 0.00 54.97 54.38 1i18 s GLU 37 Cb -0.25 0.55 -0.05 0.00 -0.44 0.00 0.00 34.13 33.94 1i18 s GLU 37 CO 0.29 -0.65 1.22 0.95 0.95 0.00 0.00 175.26 178.02 1i18 s THR 38 N -3.89 2.65 0.00 1.83 -4.23 -1.26 -1.53 115.64 109.21 1i18 s THR 38 Ca 0.11 0.44 0.00 0.00 -1.18 0.00 0.00 61.69 61.06 1i18 s THR 38 Cb -0.02 -3.20 0.00 0.00 1.34 0.00 0.00 72.50 70.62 1i18 s THR 38 CO 0.00 -0.05 0.00 0.61 -0.54 0.00 0.00 174.62 174.64 1i18 n GLY 39 N 0.52 1.67 3.85 3.99 0.00 -0.23 -4.90 105.19 110.09 1i18 n GLY 39 Ca 0.11 0.00 -0.31 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 -3.61 2.95 -0.34 4.61 0.00 -0.58 -4.63 121.76 120.16 1i18 s ALA 40 Ca 0.00 -0.03 -0.12 0.00 0.00 0.00 0.00 51.96 51.81 1i18 s ALA 40 Cb 0.00 -3.11 -0.01 0.00 0.00 0.00 0.00 23.12 20.00 1i18 s ALA 40 CO 0.00 -0.88 0.22 -1.54 0.00 0.00 0.00 175.76 173.56 1i18 s SER 41 N -4.04 5.89 -0.20 0.00 1.04 -1.15 -1.28 113.70 113.96 1i18 s SER 41 Ca 0.56 -0.56 -0.11 0.00 0.48 0.00 0.00 55.95 56.32 1i18 s SER 41 Cb -0.12 -2.09 -0.05 0.00 0.10 0.00 0.00 66.02 63.86 1i18 s SER 41 CO 0.54 -0.26 0.18 -0.69 0.98 0.00 0.00 173.24 173.99 1i18 s VAL 42 N 1.67 5.37 -0.28 5.02 1.01 0.11 -0.11 120.40 133.20 1i18 s VAL 42 Ca 0.05 0.27 -0.16 0.00 0.00 0.00 0.00 61.98 62.15 1i18 s VAL 42 Cb -0.18 -3.52 -0.03 0.00 0.00 0.00 0.00 36.38 32.66 1i18 s VAL 42 CO 0.09 0.40 0.41 0.00 0.00 0.00 0.00 175.10 176.00 1i18 s ALA 43 N 0.57 3.56 -0.60 5.51 0.00 -0.68 -1.10 121.76 129.02 1i18 s ALA 43 Ca 0.10 -0.80 -0.23 0.00 0.00 0.00 0.00 51.96 51.02 1i18 s ALA 43 Cb -0.12 -2.77 0.05 0.00 0.00 0.00 0.00 23.12 20.29 1i18 s ALA 43 CO 0.01 -0.73 0.94 -1.01 0.00 0.00 0.00 175.76 174.97 1i18 s HIS 44 N 2.13 2.74 0.00 0.00 3.76 -0.34 -1.81 115.29 121.78 1i18 s HIS 44 Ca 0.16 -0.27 0.00 0.00 -0.15 0.00 0.00 55.06 54.80 1i18 s HIS 44 Cb -0.16 -4.15 0.00 0.00 1.11 0.00 0.00 32.58 29.38 1i18 s HIS 44 CO 0.10 -1.48 0.00 -1.71 -0.85 0.00 0.00 174.74 170.80 1i18 n ASN 45 N 7.55 -4.76 0.00 1.40 2.85 0.89 -1.91 115.26 121.29 1i18 n ASN 45 Ca -0.01 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.46 1i18 n ASN 45 Cb 0.47 -3.07 0.00 0.00 1.24 0.00 0.00 39.78 38.42 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 0.61 0.68 3.43 8.20 0.00 -1.24 -5.03 105.19 111.83 1i18 n GLY 46 Ca 0.00 0.00 -0.44 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 1.08 1.63 0.08 0.00 2.34 -0.26 -4.94 118.68 118.61 1i18 s LEU 49 Ca 0.58 -0.76 0.01 0.00 0.06 0.00 0.00 54.13 54.01 1i18 s LEU 49 Cb -0.28 0.84 -0.04 0.00 -0.56 0.00 0.00 46.19 46.15 1i18 s LEU 49 CO 0.29 -0.71 0.20 -0.89 -1.06 0.00 0.00 176.35 174.18 1i18 s THR 50 N -3.89 5.23 -0.29 5.48 2.01 -1.26 0.06 115.64 122.98 1i18 s THR 50 Ca 0.07 -0.53 -0.29 0.00 0.31 0.00 0.00 61.69 61.25 1i18 s THR 50 Cb 0.05 -3.58 0.01 0.00 0.01 0.00 0.00 72.50 68.99 1i18 s THR 50 CO -0.09 0.08 1.15 -0.69 -0.69 0.00 0.00 174.62 174.37 1i18 s VAL 51 N -1.55 4.41 0.14 3.82 1.01 -0.40 -2.09 120.40 125.74 1i18 s VAL 51 Ca 0.34 1.64 -0.11 0.00 0.00 0.00 0.00 61.98 63.85 1i18 s VAL 51 Cb -0.12 -4.30 -0.05 0.00 0.00 0.00 0.00 36.38 31.91 1i18 s VAL 51 CO 0.27 -0.41 1.46 0.71 0.00 0.00 0.00 175.10 177.13 1i18 h THR 52 N 5.73 1.27 -2.11 3.92 1.35 -0.06 -0.59 112.91 122.43 1i18 h THR 52 Ca -0.22 -1.59 0.01 0.00 -0.55 0.00 0.00 66.41 64.06 1i18 h THR 52 Cb 1.07 1.42 -0.18 0.00 -1.73 0.00 0.00 68.15 68.73 1i18 h THR 52 CO 1.02 0.53 0.34 -0.70 -0.25 0.00 0.00 175.52 176.46 1i18 s GLU 53 N -4.35 0.94 -0.15 4.72 2.12 -0.93 -4.82 118.70 116.23 1i18 s GLU 53 Ca -0.11 0.01 -0.06 0.00 0.36 0.00 0.00 54.97 55.17 1i18 s GLU 53 Cb 0.11 0.44 -0.04 0.00 0.26 0.00 0.00 34.13 34.90 1i18 s GLU 53 CO 0.89 -0.34 0.05 0.42 -0.54 0.00 0.00 175.26 175.74 1i18 s ILE 54 N -1.93 4.68 -0.89 -3.70 1.01 -1.26 0.77 121.20 119.87 1i18 s ILE 54 Ca -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 60.65 60.53 1i18 s ILE 54 Cb -0.00 -3.06 0.30 0.00 0.01 0.00 0.00 42.46 39.70 1i18 s ILE 54 CO 0.01 0.52 1.29 0.59 0.00 0.00 0.00 174.94 177.35 1i18 n ASN 55 N 3.00 5.68 0.00 3.58 3.02 0.11 -4.93 115.26 125.71 1i18 n ASN 55 Ca -0.18 -3.51 0.00 0.00 -0.03 0.00 0.00 54.58 50.86 1i18 n ASN 55 Cb 0.53 -1.01 0.00 0.00 -0.61 0.00 0.00 39.78 38.69 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 0.74 2.29 0.21 7.41 0.00 -1.26 -1.58 105.19 112.99 1i18 n GLY 56 Ca 0.32 -0.24 0.13 0.00 0.00 0.00 0.00 46.02 46.22 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 -4.33 1.61 -1.07 -1.93 -3.45 115.58 106.40 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 0.10 0.00 -2.07 0.00 0.00 38.32 36.35 1i18 h ASN 57 CO 0.00 0.00 0.36 -1.00 0.07 0.00 0.00 177.43 176.86 1i18 s HIS 58 N -3.23 3.05 -0.05 4.14 3.76 -0.62 -1.38 115.29 120.97 1i18 s HIS 58 Ca 0.07 1.39 -0.02 0.00 -0.15 0.00 0.00 55.06 56.35 1i18 s HIS 58 Cb 0.06 -2.92 0.04 0.00 1.11 0.00 0.00 32.58 30.87 1i18 s HIS 58 CO 0.65 -1.34 0.09 0.08 -0.85 0.00 0.00 174.74 173.37 1i18 s VAL 59 N -3.05 -0.13 -0.11 -0.90 1.01 -0.01 0.07 120.40 117.28 1i18 s VAL 59 Ca 0.59 0.34 -0.19 0.00 0.00 0.00 0.00 61.98 62.72 1i18 s VAL 59 Cb -0.14 -0.18 -0.04 0.00 0.00 0.00 0.00 36.38 36.01 1i18 s VAL 59 CO 0.55 0.14 0.50 -0.44 0.00 0.00 0.00 175.10 175.85 1i18 s SER 60 N 1.86 6.73 0.15 3.32 0.01 0.23 -1.41 113.70 124.59 1i18 s SER 60 Ca 0.00 0.86 0.09 0.00 1.31 0.00 0.00 55.95 58.21 1i18 s SER 60 Cb -0.12 -2.30 -0.04 0.00 0.21 0.00 0.00 66.02 63.77 1i18 s SER 60 CO -0.04 0.01 -0.19 0.72 0.41 0.00 0.00 173.24 174.14 1i18 s PHE 61 N 0.55 1.85 0.31 2.43 -0.71 0.32 0.67 117.98 123.39 1i18 s PHE 61 Ca 0.27 -0.45 -0.10 0.00 -1.04 0.00 0.00 56.93 55.61 1i18 s PHE 61 Cb -0.15 -0.95 -0.07 0.00 -1.21 0.00 0.00 43.02 40.64 1i18 s PHE 61 CO 0.11 0.31 0.65 0.16 -1.34 0.00 0.00 175.22 175.11 1i18 s ASP 62 N -2.45 6.59 -0.26 1.98 -4.77 -0.89 -1.10 116.67 115.77 1i18 s ASP 62 Ca 0.13 1.02 -0.05 0.00 -3.30 0.00 0.00 52.55 50.35 1i18 s ASP 62 Cb -0.07 -2.27 0.14 0.00 -1.09 0.00 0.00 42.92 39.63 1i18 s ASP 62 CO 0.06 -0.22 0.51 -0.76 0.70 0.00 0.00 175.17 175.46 1i18 s LEU 63 N -3.28 -0.96 0.30 2.11 1.43 0.16 -4.64 118.68 113.80 1i18 s LEU 63 Ca 0.49 0.86 -0.29 0.00 -1.03 0.00 0.00 54.13 54.16 1i18 s LEU 63 Cb -0.11 1.71 -0.10 0.00 0.03 0.00 0.00 46.19 47.73 1i18 s LEU 63 CO 0.25 -0.26 1.17 -0.32 0.23 0.00 0.00 176.35 177.43 1i18 s MET 64 N 2.72 4.54 0.15 1.70 -2.45 -1.26 -1.98 119.30 122.72 1i18 s MET 64 Ca 0.08 1.95 -0.16 0.00 -1.25 0.00 0.00 55.69 56.31 1i18 s MET 64 Cb -0.14 -3.15 0.01 0.00 1.25 0.00 0.00 34.83 32.81 1i18 s MET 64 CO -0.17 0.07 1.81 -0.22 1.05 0.00 0.00 175.02 177.56 1i18 h LYS 65 N 3.66 0.53 -0.37 4.11 3.64 -1.92 0.90 116.57 127.11 1i18 h LYS 65 Ca -0.48 -0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 58.71 1i18 h LYS 65 Cb 1.22 -0.12 -0.00 0.00 -0.41 0.00 0.00 32.23 32.91 1i18 h LYS 65 CO 0.66 0.35 -0.41 1.49 -2.27 0.00 0.00 179.45 179.28 1i18 h GLU 66 N 0.54 0.94 -0.44 1.90 4.81 -2.00 -1.97 114.58 118.36 1i18 h GLU 66 Ca 0.15 -0.51 -0.02 0.00 -0.13 0.00 0.00 59.36 58.85 1i18 h GLU 66 Cb -0.06 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.32 1i18 h GLU 66 CO -0.03 1.16 0.18 1.15 -0.73 0.00 0.00 179.01 180.74 1i18 h THR 67 N 0.75 1.16 -0.42 0.32 2.02 -1.86 0.16 112.91 115.05 1i18 h THR 67 Ca 0.05 -0.50 0.00 0.00 0.77 0.00 0.00 66.41 66.74 1i18 h THR 67 Cb 1.01 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 68.03 1i18 h THR 67 CO 0.10 0.20 0.28 0.25 0.37 0.00 0.00 175.52 176.72 1i18 h LEU 68 N 0.62 0.48 -0.60 2.58 5.85 0.14 0.30 115.31 124.67 1i18 h LEU 68 Ca 0.15 -0.01 -0.10 0.00 0.84 0.00 0.00 57.88 58.76 1i18 h LEU 68 Cb 0.11 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.00 1i18 h LEU 68 CO -0.02 0.35 -0.03 -0.09 -0.34 0.00 0.00 178.44 178.32 1i18 h ARG 69 N 0.57 1.08 -0.34 1.25 2.43 -0.63 -2.76 114.38 115.99 1i18 h ARG 69 Ca 0.16 -0.36 -0.06 0.00 -0.81 0.00 0.00 59.98 58.91 1i18 h ARG 69 Cb -0.06 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.38 1i18 h ARG 69 CO -0.04 1.06 -0.03 0.97 -1.51 0.00 0.00 179.97 180.43 1i18 h ILE 70 N 0.97 1.27 -3.35 1.20 2.10 0.07 -3.44 117.51 116.34 1i18 h ILE 70 Ca 0.17 -1.04 -0.23 0.00 1.08 0.00 0.00 64.86 64.84 1i18 h ILE 70 Cb 0.60 1.27 0.08 0.00 -1.09 0.00 0.00 36.82 37.67 1i18 h ILE 70 CO 0.04 0.34 0.18 0.35 -1.08 0.00 0.00 178.15 177.98 1i18 n THR 71 N -4.48 0.00 -0.97 2.19 -2.24 0.97 -4.95 114.28 104.79 1i18 n THR 71 Ca -0.02 -0.59 -0.04 0.00 -2.27 0.00 0.00 64.05 61.12 1i18 n THR 71 Cb 0.30 -1.58 0.32 0.00 -2.10 0.00 0.00 70.33 67.26 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 -3.32 4.97 -0.11 3.42 5.15 -1.26 -4.34 115.26 119.76 1i18 n ASN 72 Ca 0.09 -3.15 -0.13 0.00 -0.60 0.00 0.00 54.58 50.78 1i18 n ASN 72 Cb 0.30 -0.74 -0.02 0.00 -0.53 0.00 0.00 39.78 38.79 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 2.88 1.01 -1.67 1.20 3.38 -1.86 -2.97 115.31 117.27 1i18 h LEU 73 Ca 0.22 -0.47 0.00 0.00 0.09 0.00 0.00 57.88 57.72 1i18 h LEU 73 Cb 2.27 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 42.74 1i18 h LEU 73 CO 0.70 1.28 0.28 1.23 0.09 0.00 0.00 178.44 182.02 1i18 h GLY 74 N 0.76 0.00 2.00 0.83 0.00 -1.68 -0.72 103.07 104.26 1i18 h GLY 74 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1i18 h GLY 74 CO 0.10 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.93 1i18 h ASP 75 N 0.00 0.00 -3.96 0.19 2.03 -1.82 -3.45 116.42 109.41 1i18 h ASP 75 Ca 0.00 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.76 1i18 h ASP 75 Cb 0.57 0.00 0.10 0.00 -0.83 0.00 0.00 39.33 39.17 1i18 h ASP 75 CO 0.00 0.00 0.70 -0.76 -1.03 0.00 0.00 179.24 178.15 1i18 s LEU 76 N -5.87 4.20 -0.01 0.15 1.43 -0.28 -5.02 118.68 113.27 1i18 s LEU 76 Ca 0.02 2.88 -0.02 0.00 -1.03 0.00 0.00 54.13 55.98 1i18 s LEU 76 Cb 0.09 -3.85 0.00 0.00 0.03 0.00 0.00 46.19 42.47 1i18 s LEU 76 CO 0.51 -0.99 0.05 -0.54 0.23 0.00 0.00 176.35 175.61 1i18 s LYS 77 N -2.28 0.12 0.72 1.70 1.02 -1.26 -5.12 119.74 114.64 1i18 s LYS 77 Ca 0.57 -0.03 -0.16 0.00 0.02 0.00 0.00 55.97 56.37 1i18 s LYS 77 Cb -0.43 0.05 0.03 0.00 -0.52 0.00 0.00 37.83 36.96 1i18 s LYS 77 CO 0.56 -0.02 1.26 0.08 -0.92 0.00 0.00 175.35 176.31 1i18 s VAL 78 N -0.23 2.04 0.00 3.17 1.01 -1.26 -1.91 120.40 123.22 1i18 s VAL 78 Ca -0.03 0.02 0.00 0.00 0.00 0.00 0.00 61.98 61.97 1i18 s VAL 78 Cb -0.02 -2.75 0.00 0.00 0.00 0.00 0.00 36.38 33.61 1i18 s VAL 78 CO 0.00 -0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.70 1i18 n GLY 79 N 0.72 2.56 3.97 4.51 0.00 -0.30 -4.97 105.19 111.68 1i18 n GLY 79 Ca 0.15 0.00 -0.21 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 -1.84 5.70 0.28 1.61 -1.08 -0.80 -4.86 116.67 115.67 1i18 s ASP 80 Ca 0.00 0.00 0.11 0.00 -0.52 0.00 0.00 52.55 52.14 1i18 s ASP 80 Cb 0.00 -1.17 -0.05 0.00 -1.46 0.00 0.00 42.92 40.24 1i18 s ASP 80 CO 0.00 -0.76 -0.10 0.26 0.52 0.00 0.00 175.17 175.09 1i18 s TRP 81 N -2.49 2.48 0.16 -5.34 0.52 -1.26 -0.04 118.94 112.97 1i18 s TRP 81 Ca 0.51 -0.30 0.08 0.00 0.02 0.00 0.00 56.10 56.41 1i18 s TRP 81 Cb -0.10 -1.12 -0.04 0.00 -1.15 0.00 0.00 33.47 31.06 1i18 s TRP 81 CO 0.36 0.66 -0.18 0.54 0.02 0.00 0.00 176.95 178.35 1i18 s VAL 82 N -2.44 1.76 -0.61 4.03 0.11 0.31 -4.88 120.40 118.69 1i18 s VAL 82 Ca 0.31 -1.90 -0.28 0.00 -2.93 0.00 0.00 61.98 57.18 1i18 s VAL 82 Cb -0.05 -1.81 0.03 0.00 -1.53 0.00 0.00 36.38 33.02 1i18 s VAL 82 CO 0.17 -0.33 1.21 0.20 -3.33 0.00 0.00 175.10 173.02 1i18 s ASN 83 N -2.65 6.39 -0.11 3.54 0.02 -1.26 0.47 114.94 121.35 1i18 s ASN 83 Ca 0.15 0.01 -0.03 0.00 -1.02 0.00 0.00 52.86 51.97 1i18 s ASN 83 Cb -0.06 -2.55 -0.03 0.00 0.02 0.00 0.00 41.25 38.63 1i18 s ASN 83 CO 0.06 -1.55 0.03 0.68 0.02 0.00 0.00 177.10 176.34 1i18 s VAL 84 N 5.11 4.53 -0.01 1.60 -7.23 0.20 0.30 120.40 124.91 1i18 s VAL 84 Ca 0.42 -0.15 0.03 0.00 -1.81 0.00 0.00 61.98 60.46 1i18 s VAL 84 Cb -0.08 -2.94 -0.01 0.00 0.56 0.00 0.00 36.38 33.92 1i18 s VAL 84 CO 0.24 0.58 -0.08 -0.70 -0.31 0.00 0.00 175.10 174.82 1i18 s GLU 85 N -0.66 0.68 -0.05 4.82 2.12 -0.75 -2.36 118.70 122.50 1i18 s GLU 85 Ca 0.11 -0.30 -0.30 0.00 0.36 0.00 0.00 54.97 54.84 1i18 s GLU 85 Cb -0.12 -0.66 -0.03 0.00 0.26 0.00 0.00 34.13 33.59 1i18 s GLU 85 CO 0.02 0.18 1.07 0.50 -0.54 0.00 0.00 175.26 176.49 1i18 s ARG 86 N -0.20 4.44 0.04 4.30 3.52 -1.26 -1.69 118.95 128.10 1i18 s ARG 86 Ca 0.03 1.50 0.09 0.00 -0.13 0.00 0.00 55.73 57.23 1i18 s ARG 86 Cb -0.03 -3.51 -0.03 0.00 -1.56 0.00 0.00 34.95 29.82 1i18 s ARG 86 CO -0.00 -0.28 -0.26 0.00 -0.81 0.00 0.00 175.30 173.95 1i18 s ALA 87 N 1.73 2.20 0.07 6.12 0.00 0.84 -4.95 121.76 127.77 1i18 s ALA 87 Ca 0.52 -1.24 0.01 0.00 0.00 0.00 0.00 51.96 51.24 1i18 s ALA 87 Cb -0.22 -0.46 -0.04 0.00 0.00 0.00 0.00 23.12 22.40 1i18 s ALA 87 CO 0.22 0.52 -0.05 0.00 0.00 0.00 0.00 175.76 176.45 1i18 s ALA 88 N -0.80 0.72 0.18 0.00 0.00 -1.26 -2.95 121.76 117.65 1i18 s ALA 88 Ca 0.11 -1.17 -0.09 0.00 0.00 0.00 0.00 51.96 50.81 1i18 s ALA 88 Cb -0.10 0.17 0.07 0.00 0.00 0.00 0.00 23.12 23.27 1i18 s ALA 88 CO 0.02 -0.24 1.64 0.87 0.00 0.00 0.00 175.76 178.06 1i18 h LYS 89 N 3.37 1.08 -6.18 0.00 1.79 -1.99 -3.45 116.57 111.19 1i18 h LYS 89 Ca -0.35 -0.34 -0.52 0.00 -2.18 0.00 0.00 60.65 57.25 1i18 h LYS 89 Cb 1.17 -0.10 -0.06 0.00 -1.58 0.00 0.00 32.23 31.65 1i18 h LYS 89 CO 0.60 1.05 -0.55 -0.59 -1.08 0.00 0.00 179.45 178.88 1i18 s PHE 90 N -5.03 2.90 0.05 -1.35 -0.12 -1.26 -5.13 117.98 108.05 1i18 s PHE 90 Ca -0.12 -0.21 0.09 0.00 -0.05 0.00 0.00 56.93 56.65 1i18 s PHE 90 Cb 0.14 -1.43 -0.03 0.00 -0.63 0.00 0.00 43.02 41.07 1i18 s PHE 90 CO 0.86 0.48 -0.26 -1.12 -0.05 0.00 0.00 175.22 175.12 1i18 s SER 91 N -3.82 3.19 0.45 1.98 0.01 -1.26 -5.02 113.70 109.24 1i18 s SER 91 Ca 0.34 -0.60 0.24 0.00 1.31 0.00 0.00 55.95 57.24 1i18 s SER 91 Cb -0.06 -0.29 1.00 0.00 0.21 0.00 0.00 66.02 66.88 1i18 s SER 91 CO 0.23 0.25 1.87 -0.78 0.41 0.00 0.00 173.24 175.22 1i18 h ASP 92 N 4.70 0.00 -0.85 2.44 1.82 -2.01 -3.27 116.42 119.26 1i18 h ASP 92 Ca -0.47 0.00 -0.48 0.00 -0.39 0.00 0.00 57.03 55.69 1i18 h ASP 92 Cb 1.14 0.00 -0.19 0.00 0.68 0.00 0.00 39.33 40.96 1i18 h ASP 92 CO 0.43 0.23 0.56 -1.84 -1.61 0.00 0.00 179.24 177.01 1i18 n GLU 93 N -3.49 2.21 -0.12 0.28 0.28 -1.26 -4.41 120.64 114.13 1i18 n GLU 93 Ca -0.00 -2.27 -0.09 0.00 -0.16 0.00 0.00 57.16 54.63 1i18 n GLU 93 Cb 0.40 -1.94 -0.01 0.00 1.43 0.00 0.00 31.44 31.32 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 1.32 1.14 0.00 3.84 2.04 -2.01 -3.48 117.51 120.36 1i18 h ILE 94 Ca 0.41 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 65.90 1i18 h ILE 94 Cb 0.78 0.69 0.00 0.00 -0.74 0.00 0.00 36.82 37.54 1i18 h ILE 94 CO 1.02 0.15 0.00 0.61 0.00 0.00 0.00 178.15 179.93 1i18 n GLY 95 N -1.00 -0.01 2.06 5.37 0.00 -1.26 -4.97 105.19 105.37 1i18 n GLY 95 Ca -0.00 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 0.00 2.05 0.75 -0.02 0.00 -1.26 -5.21 105.19 101.50 1i18 n GLY 96 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.11 1i18 n GLY 96 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74