#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 -0.40 0.00 2.03 -0.12 -1.26 -5.07 117.98 113.16 1i18 s PHE 2 Ca 0.00 0.45 0.00 0.00 -0.05 0.00 0.00 56.93 57.33 1i18 s PHE 2 Cb 0.00 0.50 0.00 0.00 -0.63 0.00 0.00 43.02 42.89 1i18 s PHE 2 CO 0.00 -0.52 0.00 0.25 -0.05 0.00 0.00 175.22 174.90 1i18 n THR 3 N 0.16 0.00 -1.85 -4.49 -2.24 -1.26 -4.97 114.28 99.63 1i18 n THR 3 Ca -0.11 0.00 -0.06 0.00 -2.27 0.00 0.00 64.05 61.61 1i18 n THR 3 Cb 0.60 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.82 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 -0.83 -0.01 3.73 3.38 0.00 -1.26 -4.84 105.19 105.37 1i18 n GLY 4 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 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 -1.89 4.17 0.00 -0.61 1.01 -1.26 -4.53 121.20 118.09 1i18 s ILE 5 Ca 0.00 1.86 -0.17 0.00 0.00 0.00 0.00 60.65 62.34 1i18 s ILE 5 Cb 0.00 -4.19 -0.06 0.00 0.01 0.00 0.00 42.46 38.23 1i18 s ILE 5 CO 0.00 0.31 0.49 -0.69 0.00 0.00 0.00 174.94 175.05 1i18 s VAL 6 N -0.20 4.96 0.25 2.92 1.01 -1.26 -4.98 120.40 123.10 1i18 s VAL 6 Ca 0.48 1.01 0.04 0.00 0.00 0.00 0.00 61.98 63.51 1i18 s VAL 6 Cb -0.26 -3.81 -0.02 0.00 0.00 0.00 0.00 36.38 32.29 1i18 s VAL 6 CO 0.32 0.51 1.59 1.56 0.00 0.00 0.00 175.10 179.09 1i18 h GLN 7 N 5.09 0.28 -3.80 2.72 4.20 -1.95 -3.48 115.11 118.17 1i18 h GLN 7 Ca -0.49 -0.17 -0.11 0.00 0.06 0.00 0.00 58.65 57.94 1i18 h GLN 7 Cb 1.21 0.02 -0.09 0.00 0.30 0.00 0.00 27.48 28.92 1i18 h GLN 7 CO 0.65 0.75 -0.16 0.20 -0.67 0.00 0.00 178.83 179.60 1i18 s GLY 8 N -4.27 0.79 0.44 3.46 0.00 -0.87 -5.04 107.32 101.83 1i18 s GLY 8 Ca -0.05 -1.07 0.05 0.00 0.00 0.00 0.00 44.72 43.66 1i18 s GLY 8 CO 0.80 -0.75 0.03 -0.51 0.00 0.00 0.00 173.10 172.66 1i18 s THR 9 N -3.78 1.80 0.01 0.90 -4.23 -1.26 0.82 115.64 109.90 1i18 s THR 9 Ca 0.25 -1.96 -0.04 0.00 -1.18 0.00 0.00 61.69 58.76 1i18 s THR 9 Cb -0.00 -2.77 -0.01 0.00 1.34 0.00 0.00 72.50 71.06 1i18 s THR 9 CO 0.11 0.00 0.06 0.00 -0.54 0.00 0.00 174.62 174.26 1i18 s ALA 10 N -2.74 -0.13 -0.28 3.99 0.00 0.15 -4.17 121.76 118.58 1i18 s ALA 10 Ca 0.28 -0.34 -0.05 0.00 0.00 0.00 0.00 51.96 51.85 1i18 s ALA 10 Cb 0.07 0.13 0.01 0.00 0.00 0.00 0.00 23.12 23.33 1i18 s ALA 10 CO 0.15 -0.19 0.03 0.21 0.00 0.00 0.00 175.76 175.96 1i18 s LYS 11 N -1.42 3.02 0.17 0.00 2.20 -0.80 0.81 119.74 123.71 1i18 s LYS 11 Ca -0.15 -0.89 -0.32 0.00 -0.36 0.00 0.00 55.97 54.25 1i18 s LYS 11 Cb -0.09 -3.23 -0.11 0.00 -1.51 0.00 0.00 37.83 32.89 1i18 s LYS 11 CO 0.00 -0.42 1.78 -0.11 -0.36 0.00 0.00 175.35 176.25 1i18 n LEU 12 N 4.79 4.02 0.00 5.43 7.94 0.86 0.18 117.00 140.22 1i18 n LEU 12 Ca -0.15 1.03 0.00 0.00 -1.11 0.00 0.00 56.01 55.77 1i18 n LEU 12 Cb 0.48 -1.56 0.00 0.00 0.53 0.00 0.00 43.42 42.87 1i18 n LEU 12 CO 0.30 0.18 -0.44 0.55 -1.11 0.00 0.00 177.39 176.86 1i18 n VAL 13 N 4.32 0.00 -3.72 1.96 3.14 -0.85 -1.07 118.33 122.12 1i18 n VAL 13 Ca 0.17 0.00 -0.14 0.00 -2.96 0.00 0.00 64.34 61.41 1i18 n VAL 13 Cb 0.36 -0.74 -0.09 0.00 -1.06 0.00 0.00 33.84 32.31 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 -2.67 -0.32 -0.08 6.55 0.01 -1.15 -4.81 113.70 111.22 1i18 s SER 14 Ca 0.00 0.37 -0.00 0.00 1.31 0.00 0.00 55.95 57.63 1i18 s SER 14 Cb 0.00 0.48 -0.03 0.00 0.21 0.00 0.00 66.02 66.68 1i18 s SER 14 CO 0.00 -0.40 -0.05 -0.63 0.41 0.00 0.00 173.24 172.57 1i18 s ILE 15 N -0.93 3.84 -0.29 1.44 1.01 -1.26 -1.17 121.20 123.85 1i18 s ILE 15 Ca -0.10 -0.42 -0.06 0.00 0.00 0.00 0.00 60.65 60.07 1i18 s ILE 15 Cb -0.04 -2.60 0.01 0.00 0.01 0.00 0.00 42.46 39.85 1i18 s ILE 15 CO 0.04 0.59 0.06 -1.81 0.00 0.00 0.00 174.94 173.82 1i18 s ASP 16 N -0.66 5.00 -0.38 3.58 1.01 0.17 -4.97 116.67 120.42 1i18 s ASP 16 Ca 0.10 -0.76 -0.14 0.00 0.71 0.00 0.00 52.55 52.46 1i18 s ASP 16 Cb -0.12 -1.84 0.01 0.00 1.01 0.00 0.00 42.92 41.98 1i18 s ASP 16 CO 0.02 -0.19 0.27 -0.70 0.21 0.00 0.00 175.17 174.78 1i18 s GLU 17 N 1.46 3.17 -0.11 8.23 2.12 -1.26 0.90 118.70 133.21 1i18 s GLU 17 Ca 0.02 -0.88 -0.00 0.00 0.36 0.00 0.00 54.97 54.47 1i18 s GLU 17 Cb -0.17 -3.89 -0.02 0.00 0.26 0.00 0.00 34.13 30.31 1i18 s GLU 17 CO 0.01 -0.62 -0.11 0.15 -0.54 0.00 0.00 175.26 174.15 1i18 s LYS 18 N 1.69 3.22 0.31 4.30 1.02 -0.30 -4.96 119.74 125.01 1i18 s LYS 18 Ca 0.05 -0.64 0.07 0.00 0.02 0.00 0.00 55.97 55.47 1i18 s LYS 18 Cb -0.18 -2.64 0.80 0.00 -0.52 0.00 0.00 37.83 35.29 1i18 s LYS 18 CO 0.10 0.34 1.74 -1.00 -0.92 0.00 0.00 175.35 175.61 1i18 h PRO 19 N 6.31 0.61 -0.32 -1.68 0.13 -2.02 0.19 132.00 135.24 1i18 h PRO 19 Ca -0.33 -0.04 -0.17 0.00 -0.87 0.00 0.00 66.00 64.60 1i18 h PRO 19 Cb 1.19 -0.14 -0.00 0.00 0.13 0.00 0.00 31.00 32.18 1i18 h PRO 19 CO 0.56 0.40 -0.48 -0.91 -0.23 0.00 0.00 178.00 177.34 1i18 h ASN 20 N 0.63 0.94 -5.00 1.44 2.35 -2.03 -3.47 115.58 110.45 1i18 h ASN 20 Ca 0.61 -0.47 -0.10 0.00 -0.55 0.00 0.00 56.30 55.79 1i18 h ASN 20 Cb 1.07 -0.27 -0.20 0.00 0.05 0.00 0.00 38.32 38.98 1i18 h ASN 20 CO -0.44 1.26 -0.14 -0.36 -1.65 0.00 0.00 177.43 176.09 1i18 s PHE 21 N -4.23 -0.31 0.10 1.19 0.08 0.68 -4.86 117.98 110.63 1i18 s PHE 21 Ca -0.10 0.49 -0.14 0.00 0.12 0.00 0.00 56.93 57.29 1i18 s PHE 21 Cb 0.11 0.19 -0.06 0.00 -0.57 0.00 0.00 43.02 42.68 1i18 s PHE 21 CO 0.88 -0.46 0.50 0.50 -0.10 0.00 0.00 175.22 176.54 1i18 s ARG 22 N -1.37 3.96 -0.00 0.44 3.52 -0.96 -1.15 118.95 123.39 1i18 s ARG 22 Ca -0.12 0.46 0.04 0.00 -0.13 0.00 0.00 55.73 55.98 1i18 s ARG 22 Cb -0.04 -3.03 -0.01 0.00 -1.56 0.00 0.00 34.95 30.31 1i18 s ARG 22 CO 0.05 0.55 -0.14 0.99 -0.81 0.00 0.00 175.30 175.94 1i18 s THR 23 N -1.35 1.08 -0.02 4.11 2.01 0.26 -0.45 115.64 121.29 1i18 s THR 23 Ca 0.34 -0.64 0.03 0.00 0.31 0.00 0.00 61.69 61.72 1i18 s THR 23 Cb -0.16 -0.91 -0.00 0.00 0.01 0.00 0.00 72.50 71.44 1i18 s THR 23 CO 0.18 0.26 -0.09 -1.00 -0.69 0.00 0.00 174.62 173.29 1i18 s HIS 24 N -0.39 0.88 -0.09 4.92 3.76 -0.33 0.45 115.29 124.50 1i18 s HIS 24 Ca 0.05 -0.20 0.05 0.00 -0.15 0.00 0.00 55.06 54.80 1i18 s HIS 24 Cb -0.06 -0.61 -0.00 0.00 1.11 0.00 0.00 32.58 33.02 1i18 s HIS 24 CO -0.00 -0.07 -0.24 0.08 -0.85 0.00 0.00 174.74 173.66 1i18 s VAL 25 N 0.06 2.04 0.50 -0.90 1.01 -0.32 0.89 120.40 123.68 1i18 s VAL 25 Ca -0.01 -1.03 0.05 0.00 0.00 0.00 0.00 61.98 61.00 1i18 s VAL 25 Cb -0.07 -1.75 0.00 0.00 0.00 0.00 0.00 36.38 34.56 1i18 s VAL 25 CO 0.00 0.56 0.29 0.68 0.00 0.00 0.00 175.10 176.63 1i18 s VAL 26 N 0.18 1.83 -0.28 2.92 -7.23 -0.52 -2.01 120.40 115.30 1i18 s VAL 26 Ca -0.14 -1.59 -0.07 0.00 -1.81 0.00 0.00 61.98 58.36 1i18 s VAL 26 Cb -0.17 -2.43 -0.01 0.00 0.56 0.00 0.00 36.38 34.34 1i18 s VAL 26 CO 0.07 0.00 0.08 -0.70 -0.31 0.00 0.00 175.10 174.25 1i18 s GLU 27 N -4.12 3.35 -0.08 4.82 2.12 0.47 -0.64 118.70 124.62 1i18 s GLU 27 Ca 0.33 -0.69 -0.29 0.00 0.36 0.00 0.00 54.97 54.68 1i18 s GLU 27 Cb -0.00 -3.37 -0.02 0.00 0.26 0.00 0.00 34.13 31.00 1i18 s GLU 27 CO 0.20 -0.34 0.98 -1.17 -0.54 0.00 0.00 175.26 174.39 1i18 s LEU 28 N 1.56 4.28 1.23 2.70 2.96 -0.32 -1.91 118.68 129.19 1i18 s LEU 28 Ca 0.04 1.54 -0.17 0.00 -0.22 0.00 0.00 54.13 55.32 1i18 s LEU 28 Cb -0.16 -3.53 0.30 0.00 0.50 0.00 0.00 46.19 43.30 1i18 s LEU 28 CO 0.03 -0.38 1.02 -2.16 -1.32 0.00 0.00 176.35 173.54 1i18 s PRO 29 N 1.70 -1.46 0.30 0.98 0.04 -1.26 -4.46 135.00 130.85 1i18 s PRO 29 Ca 0.48 0.43 -0.02 0.00 0.04 0.00 0.00 61.00 61.93 1i18 s PRO 29 Cb -0.19 -1.52 0.46 0.00 0.04 0.00 0.00 34.50 33.28 1i18 s PRO 29 CO 0.20 -3.98 1.97 0.38 0.04 0.00 0.00 177.00 175.62 1i18 h ASP 30 N -2.79 0.94 -0.02 6.66 2.03 -1.96 0.18 116.42 121.47 1i18 h ASP 30 Ca -0.53 -0.02 0.00 0.00 -0.73 0.00 0.00 57.03 55.74 1i18 h ASP 30 Cb 1.33 -0.23 0.00 0.00 -0.83 0.00 0.00 39.33 39.60 1i18 h ASP 30 CO 0.43 0.68 0.00 0.00 -1.03 0.00 0.00 179.24 179.32 1i18 n HIS 31 N -4.41 0.00 0.38 4.15 1.44 -1.26 -3.34 115.22 112.18 1i18 n HIS 31 Ca 0.09 -0.00 0.05 0.00 -2.01 0.00 0.00 57.72 55.85 1i18 n HIS 31 Cb 0.03 0.00 -0.06 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 0.20 2.98 0.16 -1.40 2.81 -0.85 -4.42 117.12 116.59 1i18 n MET 32 Ca 0.19 -0.02 0.04 0.00 -1.81 0.00 0.00 57.70 56.10 1i18 n MET 32 Cb 0.36 -1.03 0.46 0.00 -0.71 0.00 0.00 33.22 32.30 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 0.15 -9.68 4.03 3.38 -0.66 -3.38 115.31 109.15 1i18 h LEU 33 Ca 0.00 -0.02 -0.61 0.00 0.09 0.00 0.00 57.88 57.34 1i18 h LEU 33 Cb 0.29 -0.04 -0.05 0.00 0.09 0.00 0.00 40.66 40.94 1i18 h LEU 33 CO 0.00 0.27 -0.20 -0.62 0.09 0.00 0.00 178.44 177.98 1i18 s ASP 34 N -6.92 6.82 0.00 -0.43 -1.08 -1.26 -4.35 116.67 109.45 1i18 s ASP 34 Ca -0.05 0.97 0.00 0.00 -0.52 0.00 0.00 52.55 52.95 1i18 s ASP 34 Cb 0.16 -2.25 0.00 0.00 -1.46 0.00 0.00 42.92 39.37 1i18 s ASP 34 CO 0.71 0.32 0.00 0.61 0.52 0.00 0.00 175.17 177.34 1i18 n GLY 35 N 1.82 2.79 3.80 2.66 0.00 -1.26 -5.03 105.19 109.97 1i18 n GLY 35 Ca -0.14 -0.74 -0.34 0.00 0.00 0.00 0.00 46.02 44.80 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 3.92 0.24 0.99 0.20 -1.26 -5.06 118.68 117.71 1i18 s LEU 36 Ca 0.00 1.90 -0.13 0.00 0.69 0.00 0.00 54.13 56.59 1i18 s LEU 36 Cb 0.00 -4.49 -0.00 0.00 -0.43 0.00 0.00 46.19 41.27 1i18 s LEU 36 CO 0.00 -0.64 0.46 -1.83 -0.29 0.00 0.00 176.35 174.05 1i18 s GLU 37 N -3.08 1.50 0.68 1.98 -1.05 -1.26 -5.06 118.70 112.40 1i18 s GLU 37 Ca 0.64 -1.22 -0.17 0.00 -0.15 0.00 0.00 54.97 54.07 1i18 s GLU 37 Cb -0.16 0.46 0.01 0.00 -0.44 0.00 0.00 34.13 34.01 1i18 s GLU 37 CO 0.20 -0.62 1.25 0.95 0.95 0.00 0.00 175.26 177.99 1i18 s THR 38 N -4.01 2.16 0.00 1.83 -4.23 -1.26 -1.92 115.64 108.22 1i18 s THR 38 Ca 0.21 0.09 0.00 0.00 -1.18 0.00 0.00 61.69 60.81 1i18 s THR 38 Cb -0.00 -2.89 0.00 0.00 1.34 0.00 0.00 72.50 70.95 1i18 s THR 38 CO 0.08 -0.03 0.00 0.61 -0.54 0.00 0.00 174.62 174.74 1i18 n GLY 39 N 0.69 2.13 3.80 3.99 0.00 -0.48 -4.89 105.19 110.44 1i18 n GLY 39 Ca 0.15 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.84 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 -3.39 2.65 -0.46 4.61 0.00 -0.81 -4.57 121.76 119.79 1i18 s ALA 40 Ca 0.00 0.35 -0.16 0.00 0.00 0.00 0.00 51.96 52.16 1i18 s ALA 40 Cb 0.00 -3.24 0.06 0.00 0.00 0.00 0.00 23.12 19.94 1i18 s ALA 40 CO 0.00 -1.04 0.38 -1.54 0.00 0.00 0.00 175.76 173.57 1i18 s SER 41 N -2.99 6.14 -0.13 0.00 1.04 -1.08 -1.18 113.70 115.50 1i18 s SER 41 Ca 0.63 -1.22 -0.17 0.00 0.48 0.00 0.00 55.95 55.67 1i18 s SER 41 Cb -0.16 -2.18 -0.04 0.00 0.10 0.00 0.00 66.02 63.73 1i18 s SER 41 CO 0.43 -0.61 0.42 -0.69 0.98 0.00 0.00 173.24 173.76 1i18 s VAL 42 N 1.68 5.23 -0.26 5.02 1.01 0.14 0.08 120.40 133.30 1i18 s VAL 42 Ca 0.05 0.82 -0.17 0.00 0.00 0.00 0.00 61.98 62.67 1i18 s VAL 42 Cb -0.23 -3.76 -0.03 0.00 0.00 0.00 0.00 36.38 32.36 1i18 s VAL 42 CO 0.08 0.34 0.47 0.00 0.00 0.00 0.00 175.10 175.99 1i18 s ALA 43 N 0.60 3.58 -0.54 5.51 0.00 -0.51 -1.03 121.76 129.37 1i18 s ALA 43 Ca 0.23 -0.67 -0.21 0.00 0.00 0.00 0.00 51.96 51.31 1i18 s ALA 43 Cb -0.14 -2.83 0.06 0.00 0.00 0.00 0.00 23.12 20.20 1i18 s ALA 43 CO 0.08 -0.71 0.76 -1.01 0.00 0.00 0.00 175.76 174.88 1i18 s HIS 44 N 2.23 2.93 -0.70 0.00 3.76 -0.38 -1.67 115.29 121.47 1i18 s HIS 44 Ca 0.19 -0.40 0.00 0.00 -0.15 0.00 0.00 55.06 54.70 1i18 s HIS 44 Cb -0.16 -3.80 0.00 0.00 1.11 0.00 0.00 32.58 29.73 1i18 s HIS 44 CO 0.09 -1.20 0.00 -1.71 -0.85 0.00 0.00 174.74 171.07 1i18 n ASN 45 N 6.72 -4.45 0.00 1.40 2.85 0.86 -1.80 115.26 120.83 1i18 n ASN 45 Ca -0.04 0.16 0.00 0.00 -0.11 0.00 0.00 54.58 54.59 1i18 n ASN 45 Cb 0.46 -3.23 0.00 0.00 1.24 0.00 0.00 39.78 38.25 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 0.33 1.23 3.53 8.20 0.00 -1.24 -4.91 105.19 112.33 1i18 n GLY 46 Ca -0.07 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.53 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 1.57 1.99 0.10 0.00 2.34 -0.19 -4.95 118.68 119.54 1i18 s LEU 49 Ca 0.58 -0.84 0.02 0.00 0.06 0.00 0.00 54.13 53.95 1i18 s LEU 49 Cb -0.28 0.59 -0.04 0.00 -0.56 0.00 0.00 46.19 45.90 1i18 s LEU 49 CO 0.26 -0.66 0.18 -0.89 -1.06 0.00 0.00 176.35 174.18 1i18 s THR 50 N -3.89 5.03 -0.25 5.48 2.01 -1.26 0.27 115.64 123.03 1i18 s THR 50 Ca 0.06 -0.64 -0.29 0.00 0.31 0.00 0.00 61.69 61.13 1i18 s THR 50 Cb 0.07 -3.49 0.00 0.00 0.01 0.00 0.00 72.50 69.09 1i18 s THR 50 CO -0.10 0.06 1.14 -0.69 -0.69 0.00 0.00 174.62 174.34 1i18 s VAL 51 N -1.55 4.46 0.11 3.82 1.01 -0.32 -2.62 120.40 125.31 1i18 s VAL 51 Ca 0.33 1.73 -0.12 0.00 0.00 0.00 0.00 61.98 63.92 1i18 s VAL 51 Cb -0.12 -4.24 -0.12 0.00 0.00 0.00 0.00 36.38 31.90 1i18 s VAL 51 CO 0.26 -0.29 1.36 0.71 0.00 0.00 0.00 175.10 177.14 1i18 h THR 52 N 5.60 1.27 -2.05 3.92 1.35 -0.63 -1.26 112.91 121.11 1i18 h THR 52 Ca -0.22 -1.84 0.03 0.00 -0.55 0.00 0.00 66.41 63.82 1i18 h THR 52 Cb 1.08 1.79 -0.19 0.00 -1.73 0.00 0.00 68.15 69.10 1i18 h THR 52 CO 1.00 0.59 0.38 -0.70 -0.25 0.00 0.00 175.52 176.54 1i18 s GLU 53 N -3.95 0.88 -0.15 4.72 2.12 -0.97 -4.84 118.70 116.50 1i18 s GLU 53 Ca -0.11 0.00 -0.03 0.00 0.36 0.00 0.00 54.97 55.19 1i18 s GLU 53 Cb 0.09 0.41 -0.03 0.00 0.26 0.00 0.00 34.13 34.87 1i18 s GLU 53 CO 0.90 -0.32 -0.05 0.42 -0.54 0.00 0.00 175.26 175.67 1i18 s ILE 54 N -1.92 3.81 -0.99 -3.70 1.01 -1.26 0.53 121.20 118.67 1i18 s ILE 54 Ca -0.03 -0.39 -0.01 0.00 0.00 0.00 0.00 60.65 60.22 1i18 s ILE 54 Cb -0.00 -2.66 0.32 0.00 0.01 0.00 0.00 42.46 40.12 1i18 s ILE 54 CO 0.00 0.50 1.61 0.59 0.00 0.00 0.00 174.94 177.64 1i18 n ASN 55 N 3.52 6.71 0.00 3.58 3.02 0.12 -4.94 115.26 127.27 1i18 n ASN 55 Ca -0.17 -3.60 0.00 0.00 -0.03 0.00 0.00 54.58 50.77 1i18 n ASN 55 Cb 0.52 -1.13 0.00 0.00 -0.61 0.00 0.00 39.78 38.57 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 0.35 2.03 0.19 7.41 0.00 -1.26 -1.87 105.19 112.05 1i18 n GLY 56 Ca 0.39 -0.23 0.08 0.00 0.00 0.00 0.00 46.02 46.27 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 -1.93 -3.45 115.58 106.42 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 0.21 0.37 -1.00 0.07 0.00 0.00 177.43 177.08 1i18 s HIS 58 N -3.19 3.05 -0.06 4.14 3.76 -0.78 -1.17 115.29 121.04 1i18 s HIS 58 Ca 0.05 1.44 -0.02 0.00 -0.15 0.00 0.00 55.06 56.38 1i18 s HIS 58 Cb 0.07 -2.91 0.04 0.00 1.11 0.00 0.00 32.58 30.89 1i18 s HIS 58 CO 0.69 -1.27 0.10 0.08 -0.85 0.00 0.00 174.74 173.49 1i18 s VAL 59 N -2.97 -0.15 0.00 -0.90 1.01 0.19 0.14 120.40 117.72 1i18 s VAL 59 Ca 0.59 0.35 -0.21 0.00 0.00 0.00 0.00 61.98 62.70 1i18 s VAL 59 Cb -0.14 -0.20 -0.05 0.00 0.00 0.00 0.00 36.38 35.98 1i18 s VAL 59 CO 0.53 0.14 0.62 -0.55 0.00 0.00 0.00 175.10 175.85 1i18 s SER 60 N 1.94 7.01 0.14 3.32 0.15 0.19 -1.44 113.70 125.01 1i18 s SER 60 Ca 0.01 1.20 0.07 0.00 0.70 0.00 0.00 55.95 57.93 1i18 s SER 60 Cb -0.12 -2.38 -0.04 0.00 -1.71 0.00 0.00 66.02 61.77 1i18 s SER 60 CO -0.04 0.09 -0.16 0.72 1.20 0.00 0.00 173.24 175.04 1i18 s PHE 61 N -0.17 1.60 0.31 3.44 -0.71 0.26 0.10 117.98 122.81 1i18 s PHE 61 Ca 0.32 -0.51 -0.10 0.00 -1.04 0.00 0.00 56.93 55.60 1i18 s PHE 61 Cb -0.19 -0.82 -0.07 0.00 -1.21 0.00 0.00 43.02 40.73 1i18 s PHE 61 CO 0.18 0.23 0.64 0.16 -1.34 0.00 0.00 175.22 175.09 1i18 s ASP 62 N -2.52 6.59 -0.29 1.98 -4.77 -1.08 -1.18 116.67 115.40 1i18 s ASP 62 Ca 0.12 1.00 0.05 0.00 -3.30 0.00 0.00 52.55 50.41 1i18 s ASP 62 Cb -0.05 -2.26 0.19 0.00 -1.09 0.00 0.00 42.92 39.70 1i18 s ASP 62 CO 0.05 -0.21 0.54 -0.76 0.70 0.00 0.00 175.17 175.48 1i18 s LEU 63 N -3.28 -1.39 0.38 2.11 1.43 0.41 -4.71 118.68 113.61 1i18 s LEU 63 Ca 0.49 0.04 -0.28 0.00 -1.03 0.00 0.00 54.13 53.35 1i18 s LEU 63 Cb -0.11 1.78 -0.11 0.00 0.03 0.00 0.00 46.19 47.78 1i18 s LEU 63 CO 0.25 -0.31 1.50 -0.32 0.23 0.00 0.00 176.35 177.69 1i18 s MET 64 N 2.75 4.10 0.20 1.70 -2.45 -1.26 -2.27 119.30 122.06 1i18 s MET 64 Ca 0.10 2.59 -0.12 0.00 -1.25 0.00 0.00 55.69 57.01 1i18 s MET 64 Cb -0.11 -2.96 0.13 0.00 1.25 0.00 0.00 34.83 33.13 1i18 s MET 64 CO -0.27 -0.55 1.87 -0.22 1.05 0.00 0.00 175.02 176.90 1i18 h LYS 65 N 3.02 0.89 -0.42 4.11 3.64 -1.90 0.78 116.57 126.70 1i18 h LYS 65 Ca -0.51 -0.05 -0.15 0.00 -1.27 0.00 0.00 60.65 58.67 1i18 h LYS 65 Cb 1.24 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.85 1i18 h LYS 65 CO 0.64 0.59 -0.34 1.49 -2.27 0.00 0.00 179.45 179.56 1i18 h GLU 66 N 0.91 0.96 -0.77 1.90 4.81 -1.99 -1.58 114.58 118.82 1i18 h GLU 66 Ca 0.25 -0.48 0.01 0.00 -0.13 0.00 0.00 59.36 59.01 1i18 h GLU 66 Cb -0.10 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.24 1i18 h GLU 66 CO -0.06 1.14 0.51 1.15 -0.73 0.00 0.00 179.01 181.03 1i18 h THR 67 N 0.80 1.20 -0.42 0.32 2.02 -1.79 0.24 112.91 115.27 1i18 h THR 67 Ca 0.08 -0.36 0.00 0.00 0.77 0.00 0.00 66.41 66.90 1i18 h THR 67 Cb 0.93 0.06 -0.02 0.00 -1.74 0.00 0.00 68.15 67.38 1i18 h THR 67 CO 0.09 0.19 0.28 0.25 0.37 0.00 0.00 175.52 176.70 1i18 h LEU 68 N 1.05 0.48 -0.38 2.58 5.85 0.13 0.26 115.31 125.28 1i18 h LEU 68 Ca 0.28 -0.01 -0.16 0.00 0.84 0.00 0.00 57.88 58.83 1i18 h LEU 68 Cb -0.12 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 40.78 1i18 h LEU 68 CO -0.06 0.35 -0.41 -0.09 -0.34 0.00 0.00 178.44 177.89 1i18 h ARG 69 N 0.57 0.94 -0.39 1.25 2.43 -0.62 -2.75 114.38 115.81 1i18 h ARG 69 Ca 0.16 -0.51 -0.08 0.00 -0.81 0.00 0.00 59.98 58.74 1i18 h ARG 69 Cb -0.06 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.50 1i18 h ARG 69 CO -0.04 1.16 -0.08 0.97 -1.51 0.00 0.00 179.97 180.47 1i18 h ILE 70 N 0.76 1.27 -3.17 1.20 2.10 -0.08 -3.43 117.51 116.16 1i18 h ILE 70 Ca 0.06 -1.16 -0.17 0.00 1.08 0.00 0.00 64.86 64.66 1i18 h ILE 70 Cb 1.00 1.22 0.06 0.00 -1.09 0.00 0.00 36.82 38.01 1i18 h ILE 70 CO 0.10 0.39 0.13 0.35 -1.08 0.00 0.00 178.15 178.04 1i18 n THR 71 N -4.36 0.00 -1.06 2.19 -2.24 0.87 -4.96 114.28 104.72 1i18 n THR 71 Ca -0.01 -0.46 -0.03 0.00 -2.27 0.00 0.00 64.05 61.28 1i18 n THR 71 Cb 0.35 -1.61 0.30 0.00 -2.10 0.00 0.00 70.33 67.27 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 -3.22 4.65 -0.16 3.42 5.15 -1.26 -4.41 115.26 119.43 1i18 n ASN 72 Ca 0.07 -3.21 -0.12 0.00 -0.60 0.00 0.00 54.58 50.72 1i18 n ASN 72 Cb 0.23 -0.71 -0.00 0.00 -0.53 0.00 0.00 39.78 38.77 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 2.58 1.03 -1.37 1.20 3.38 -1.85 -2.68 115.31 117.59 1i18 h LEU 73 Ca 0.20 -0.40 0.08 0.00 0.09 0.00 0.00 57.88 57.85 1i18 h LEU 73 Cb 2.14 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.60 1i18 h LEU 73 CO 0.62 1.20 0.67 1.23 0.09 0.00 0.00 178.44 182.26 1i18 h GLY 74 N 0.85 0.00 2.00 0.83 0.00 -1.69 0.13 103.07 105.19 1i18 h GLY 74 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 1i18 h GLY 74 CO 0.07 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.90 1i18 h ASP 75 N 0.00 0.00 -4.00 0.19 2.03 -1.78 -3.43 116.42 109.43 1i18 h ASP 75 Ca 0.14 0.00 -0.55 0.00 -0.73 0.00 0.00 57.03 55.89 1i18 h ASP 75 Cb 1.47 0.00 0.13 0.00 -0.83 0.00 0.00 39.33 40.10 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 -5.75 4.08 -0.02 0.15 1.43 0.46 -5.02 118.68 114.01 1i18 s LEU 76 Ca -0.03 2.94 -0.08 0.00 -1.03 0.00 0.00 54.13 55.93 1i18 s LEU 76 Cb 0.11 -3.97 0.01 0.00 0.03 0.00 0.00 46.19 42.37 1i18 s LEU 76 CO 0.40 -1.26 0.19 -0.54 0.23 0.00 0.00 176.35 175.37 1i18 s LYS 77 N -2.52 0.44 0.53 1.70 1.02 -1.26 -5.11 119.74 114.54 1i18 s LYS 77 Ca 0.62 -0.15 -0.21 0.00 0.02 0.00 0.00 55.97 56.25 1i18 s LYS 77 Cb -0.44 0.19 -0.06 0.00 -0.52 0.00 0.00 37.83 37.00 1i18 s LYS 77 CO 0.56 -0.10 1.17 0.08 -0.92 0.00 0.00 175.35 176.15 1i18 s VAL 78 N -0.91 2.97 0.00 3.17 1.01 -1.26 -1.77 120.40 123.60 1i18 s VAL 78 Ca -0.10 0.65 0.00 0.00 0.00 0.00 0.00 61.98 62.53 1i18 s VAL 78 Cb -0.05 -3.29 0.00 0.00 0.00 0.00 0.00 36.38 33.04 1i18 s VAL 78 CO 0.02 -0.08 0.00 0.61 0.00 0.00 0.00 175.10 175.64 1i18 n GLY 79 N 0.36 2.20 3.96 4.51 0.00 -0.23 -4.99 105.19 111.00 1i18 n GLY 79 Ca 0.11 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.90 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 6.07 0.10 1.61 -1.08 -0.73 -4.86 116.67 114.67 1i18 s ASP 80 Ca 0.00 0.22 0.08 0.00 -0.52 0.00 0.00 52.55 52.33 1i18 s ASP 80 Cb 0.00 -1.68 -0.04 0.00 -1.46 0.00 0.00 42.92 39.74 1i18 s ASP 80 CO 0.00 -0.44 -0.15 0.26 0.52 0.00 0.00 175.17 175.36 1i18 s TRP 81 N -2.34 2.63 0.17 -5.34 0.52 -1.26 -0.10 118.94 113.23 1i18 s TRP 81 Ca 0.43 -0.21 0.09 0.00 0.02 0.00 0.00 56.10 56.43 1i18 s TRP 81 Cb -0.10 -1.40 -0.04 0.00 -1.15 0.00 0.00 33.47 30.78 1i18 s TRP 81 CO 0.35 0.39 -0.12 0.54 0.02 0.00 0.00 176.95 178.13 1i18 s VAL 82 N -1.15 3.06 -0.56 4.03 0.11 0.24 -4.87 120.40 121.27 1i18 s VAL 82 Ca 0.19 -1.67 -0.28 0.00 -2.93 0.00 0.00 61.98 57.28 1i18 s VAL 82 Cb -0.11 -2.50 0.02 0.00 -1.53 0.00 0.00 36.38 32.27 1i18 s VAL 82 CO 0.11 -0.08 1.29 0.20 -3.33 0.00 0.00 175.10 173.29 1i18 s ASN 83 N -2.72 6.32 -0.08 3.54 -0.87 -1.26 0.31 114.94 120.18 1i18 s ASN 83 Ca 0.24 0.24 -0.01 0.00 -1.57 0.00 0.00 52.86 51.76 1i18 s ASN 83 Cb -0.09 -2.55 -0.03 0.00 -0.02 0.00 0.00 41.25 38.56 1i18 s ASN 83 CO 0.14 -1.56 -0.03 0.68 -2.57 0.00 0.00 177.10 173.76 1i18 s VAL 84 N 5.41 4.06 0.01 1.60 -7.23 0.24 0.29 120.40 124.79 1i18 s VAL 84 Ca 0.48 -0.34 0.01 0.00 -1.81 0.00 0.00 61.98 60.32 1i18 s VAL 84 Cb -0.09 -2.69 -0.01 0.00 0.56 0.00 0.00 36.38 34.15 1i18 s VAL 84 CO 0.26 0.60 -0.05 -0.70 -0.31 0.00 0.00 175.10 174.90 1i18 s GLU 85 N -0.84 0.39 0.00 4.82 2.12 -0.67 -2.04 118.70 122.48 1i18 s GLU 85 Ca 0.13 -0.38 -0.30 0.00 0.36 0.00 0.00 54.97 54.78 1i18 s GLU 85 Cb -0.11 -0.27 -0.03 0.00 0.26 0.00 0.00 34.13 33.98 1i18 s GLU 85 CO 0.02 0.06 1.00 0.50 -0.54 0.00 0.00 175.26 176.30 1i18 s ARG 86 N -0.68 4.55 0.05 4.30 3.52 -1.26 -1.43 118.95 128.00 1i18 s ARG 86 Ca -0.04 1.44 0.07 0.00 -0.13 0.00 0.00 55.73 57.08 1i18 s ARG 86 Cb -0.05 -3.45 -0.03 0.00 -1.56 0.00 0.00 34.95 29.86 1i18 s ARG 86 CO -0.00 -0.07 -0.19 0.00 -0.81 0.00 0.00 175.30 174.23 1i18 s ALA 87 N 1.03 1.65 0.01 6.12 0.00 0.11 -4.92 121.76 125.76 1i18 s ALA 87 Ca 0.52 -1.05 0.02 0.00 0.00 0.00 0.00 51.96 51.45 1i18 s ALA 87 Cb -0.22 -0.29 -0.01 0.00 0.00 0.00 0.00 23.12 22.60 1i18 s ALA 87 CO 0.28 0.35 -0.05 0.00 0.00 0.00 0.00 175.76 176.34 1i18 s ALA 88 N -0.87 0.43 0.25 0.00 0.00 -1.26 -2.64 121.76 117.67 1i18 s ALA 88 Ca 0.06 -0.36 -0.06 0.00 0.00 0.00 0.00 51.96 51.60 1i18 s ALA 88 Cb -0.09 -0.06 0.27 0.00 0.00 0.00 0.00 23.12 23.25 1i18 s ALA 88 CO 0.02 0.06 1.93 0.87 0.00 0.00 0.00 175.76 178.64 1i18 h LYS 89 N 5.59 1.32 -4.40 0.00 1.57 -1.98 -3.43 116.57 115.24 1i18 h LYS 89 Ca -0.30 -0.08 -0.19 0.00 -1.87 0.00 0.00 60.65 58.21 1i18 h LYS 89 Cb 1.20 -0.30 -0.17 0.00 0.08 0.00 0.00 32.23 33.04 1i18 h LYS 89 CO 0.47 0.87 -0.70 -0.59 -0.57 0.00 0.00 179.45 178.94 1i18 s PHE 90 N -6.10 0.63 0.04 -1.35 -0.71 -1.26 -5.16 117.98 104.06 1i18 s PHE 90 Ca -0.13 -0.82 0.03 0.00 -1.04 0.00 0.00 56.93 54.97 1i18 s PHE 90 Cb 0.18 -0.40 -0.02 0.00 -1.21 0.00 0.00 43.02 41.57 1i18 s PHE 90 CO 0.82 -0.21 -0.10 -1.12 -1.34 0.00 0.00 175.22 173.26 1i18 s SER 91 N -2.46 1.15 0.31 1.98 0.01 -1.26 -5.02 113.70 108.40 1i18 s SER 91 Ca 0.02 -0.46 -0.01 0.00 1.31 0.00 0.00 55.95 56.80 1i18 s SER 91 Cb 0.01 -0.03 0.47 0.00 0.21 0.00 0.00 66.02 66.67 1i18 s SER 91 CO -0.05 -0.08 1.97 -0.78 0.41 0.00 0.00 173.24 174.72 1i18 h ASP 92 N 4.84 0.92 -5.94 2.44 1.82 -2.02 -3.46 116.42 115.01 1i18 h ASP 92 Ca -0.36 -0.03 -0.39 0.00 -0.39 0.00 0.00 57.03 55.87 1i18 h ASP 92 Cb 1.19 -0.23 0.09 0.00 0.68 0.00 0.00 39.33 41.07 1i18 h ASP 92 CO 0.43 0.67 -0.81 -0.62 -1.61 0.00 0.00 179.24 177.30 1i18 n GLU 93 N -4.41 -5.47 -0.18 0.28 -0.58 -1.26 -4.88 120.64 104.13 1i18 n GLU 93 Ca 0.09 0.70 -0.07 0.00 -0.42 0.00 0.00 57.16 57.45 1i18 n GLU 93 Cb 0.03 -5.40 0.02 0.00 -0.57 0.00 0.00 31.44 25.52 1i18 n GLU 93 CO 0.00 0.00 0.00 0.82 -0.48 0.00 0.00 177.13 177.47 1i18 h ILE 94 N -1.88 1.16 0.00 -3.67 2.04 -2.06 -3.46 117.51 109.64 1i18 h ILE 94 Ca -0.60 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 64.89 1i18 h ILE 94 Cb 1.35 0.45 0.00 0.00 -0.74 0.00 0.00 36.82 37.88 1i18 h ILE 94 CO 0.54 0.16 0.00 0.61 0.00 0.00 0.00 178.15 179.47 1i18 n GLY 95 N -1.12 2.24 3.74 5.37 0.00 -1.26 -4.83 105.19 109.33 1i18 n GLY 95 Ca 0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 46.02 45.97 1i18 n GLY 95 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1i18 s GLY 96 N 0.00 -0.24 0.00 -0.02 0.00 -1.26 -5.30 107.32 100.50 1i18 s GLY 96 Ca 0.00 0.23 0.18 0.00 0.00 0.00 0.00 44.72 45.13 1i18 s GLY 96 CO 0.00 0.37 1.07 1.42 0.00 0.00 0.00 173.10 175.96