#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 -0.29 0.00 2.03 -0.71 -1.26 -5.07 117.98 112.68 1i18 s PHE 2 Ca 0.00 0.67 0.00 0.00 -1.04 0.00 0.00 56.93 56.56 1i18 s PHE 2 Cb 0.00 0.38 0.00 0.00 -1.21 0.00 0.00 43.02 42.19 1i18 s PHE 2 CO 0.00 -0.14 0.00 0.25 -1.34 0.00 0.00 175.22 173.99 1i18 n THR 3 N 2.24 0.00 -1.84 -4.49 -2.24 -1.26 -4.98 114.28 101.71 1i18 n THR 3 Ca -0.13 0.00 -0.06 0.00 -2.27 0.00 0.00 64.05 61.59 1i18 n THR 3 Cb 0.56 -0.29 -0.01 0.00 -2.10 0.00 0.00 70.33 68.49 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 1.44 0.03 3.78 3.38 0.00 -1.26 -4.85 105.19 107.70 1i18 n GLY 4 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 -1.92 4.36 -0.04 -0.61 1.01 -1.26 -4.89 121.20 117.85 1i18 s ILE 5 Ca 0.00 1.71 -0.14 0.00 0.00 0.00 0.00 60.65 62.23 1i18 s ILE 5 Cb 0.00 -4.14 -0.05 0.00 0.01 0.00 0.00 42.46 38.27 1i18 s ILE 5 CO 0.00 0.52 0.36 -0.69 0.00 0.00 0.00 174.94 175.14 1i18 s VAL 6 N -1.15 5.13 0.26 2.92 1.01 -1.26 -4.99 120.40 122.32 1i18 s VAL 6 Ca 0.36 0.73 0.03 0.00 0.00 0.00 0.00 61.98 63.11 1i18 s VAL 6 Cb -0.23 -3.67 0.00 0.00 0.00 0.00 0.00 36.38 32.48 1i18 s VAL 6 CO 0.26 0.56 1.63 1.56 0.00 0.00 0.00 175.10 179.11 1i18 h GLN 7 N 5.02 0.34 -3.37 2.72 1.08 -1.96 -3.48 115.11 115.47 1i18 h GLN 7 Ca -0.51 -0.19 -0.03 0.00 -1.45 0.00 0.00 58.65 56.47 1i18 h GLN 7 Cb 1.21 0.01 -0.06 0.00 -0.05 0.00 0.00 27.48 28.60 1i18 h GLN 7 CO 0.63 0.74 0.07 0.20 -0.95 0.00 0.00 178.83 179.51 1i18 s GLY 8 N -4.19 0.42 0.40 3.46 0.00 -0.94 -5.02 107.32 101.44 1i18 s GLY 8 Ca -0.05 -0.75 0.08 0.00 0.00 0.00 0.00 44.72 43.99 1i18 s GLY 8 CO 0.80 -0.43 0.12 -0.51 0.00 0.00 0.00 173.10 173.07 1i18 s THR 9 N -3.52 2.35 0.03 0.90 -4.23 -1.26 0.36 115.64 110.27 1i18 s THR 9 Ca 0.18 -1.80 0.02 0.00 -1.18 0.00 0.00 61.69 58.92 1i18 s THR 9 Cb -0.03 -2.96 -0.02 0.00 1.34 0.00 0.00 72.50 70.83 1i18 s THR 9 CO 0.10 -0.05 -0.08 0.00 -0.54 0.00 0.00 174.62 174.06 1i18 s ALA 10 N -2.59 0.59 -0.30 3.99 0.00 0.21 -4.08 121.76 119.58 1i18 s ALA 10 Ca 0.39 -0.67 -0.08 0.00 0.00 0.00 0.00 51.96 51.60 1i18 s ALA 10 Cb 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 23.12 23.15 1i18 s ALA 10 CO 0.21 0.02 0.12 0.21 0.00 0.00 0.00 175.76 176.32 1i18 s LYS 11 N -1.27 3.29 0.17 0.00 2.20 -0.84 0.12 119.74 123.40 1i18 s LYS 11 Ca -0.07 -0.74 -0.32 0.00 -0.36 0.00 0.00 55.97 54.48 1i18 s LYS 11 Cb -0.08 -3.47 -0.12 0.00 -1.51 0.00 0.00 37.83 32.66 1i18 s LYS 11 CO 0.00 -0.40 1.77 -0.11 -0.36 0.00 0.00 175.35 176.25 1i18 n LEU 12 N 4.93 4.00 0.00 5.43 7.94 0.83 0.13 117.00 140.26 1i18 n LEU 12 Ca -0.14 1.03 0.00 0.00 -1.11 0.00 0.00 56.01 55.79 1i18 n LEU 12 Cb 0.49 -1.56 0.00 0.00 0.53 0.00 0.00 43.42 42.88 1i18 n LEU 12 CO 0.33 0.17 -0.30 0.55 -1.11 0.00 0.00 177.39 177.03 1i18 n VAL 13 N 4.26 0.00 -3.82 1.96 3.14 -0.84 -1.36 118.33 121.67 1i18 n VAL 13 Ca 0.17 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.43 1i18 n VAL 13 Cb 0.36 -0.55 -0.11 0.00 -1.06 0.00 0.00 33.84 32.48 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 -2.39 -0.13 -0.13 6.55 0.15 -1.14 -4.83 113.70 111.78 1i18 s SER 14 Ca 0.00 0.16 -0.02 0.00 0.70 0.00 0.00 55.95 56.79 1i18 s SER 14 Cb 0.00 0.34 -0.03 0.00 -1.71 0.00 0.00 66.02 64.62 1i18 s SER 14 CO 0.00 -0.22 -0.05 -0.63 1.20 0.00 0.00 173.24 173.54 1i18 s ILE 15 N -0.59 3.84 -0.27 6.45 1.01 -1.26 -0.95 121.20 129.43 1i18 s ILE 15 Ca -0.07 -0.39 -0.05 0.00 0.00 0.00 0.00 60.65 60.14 1i18 s ILE 15 Cb -0.04 -2.65 0.01 0.00 0.01 0.00 0.00 42.46 39.79 1i18 s ILE 15 CO 0.01 0.53 0.03 -1.81 0.00 0.00 0.00 174.94 173.70 1i18 s ASP 16 N -0.00 4.82 -0.31 3.58 1.01 0.15 -4.97 116.67 120.95 1i18 s ASP 16 Ca 0.00 -0.64 -0.08 0.00 0.71 0.00 0.00 52.55 52.54 1i18 s ASP 16 Cb -0.13 -1.82 0.01 0.00 1.01 0.00 0.00 42.92 41.99 1i18 s ASP 16 CO 0.03 -0.14 0.12 -1.61 0.21 0.00 0.00 175.17 173.78 1i18 s GLU 17 N 1.47 3.13 -0.12 8.23 2.02 -1.26 0.17 118.70 132.34 1i18 s GLU 17 Ca 0.03 -0.84 -0.01 0.00 0.02 0.00 0.00 54.97 54.16 1i18 s GLU 17 Cb -0.16 -3.48 -0.02 0.00 0.10 0.00 0.00 34.13 30.56 1i18 s GLU 17 CO 0.00 -0.47 -0.07 0.15 0.02 0.00 0.00 175.26 174.89 1i18 s LYS 18 N 1.54 3.33 0.44 1.61 1.02 -0.01 -4.94 119.74 122.72 1i18 s LYS 18 Ca 0.03 -0.57 0.22 0.00 0.02 0.00 0.00 55.97 55.67 1i18 s LYS 18 Cb -0.17 -2.75 1.19 0.00 -0.52 0.00 0.00 37.83 35.58 1i18 s LYS 18 CO 0.04 0.36 1.81 -1.00 -0.92 0.00 0.00 175.35 175.65 1i18 h PRO 19 N 6.27 0.30 -0.08 -1.68 0.13 -2.01 0.28 132.00 135.21 1i18 h PRO 19 Ca -0.35 -0.02 -0.24 0.00 -0.87 0.00 0.00 66.00 64.52 1i18 h PRO 19 Cb 1.19 -0.07 0.01 0.00 0.13 0.00 0.00 31.00 32.27 1i18 h PRO 19 CO 0.58 0.20 -0.90 -0.91 -0.23 0.00 0.00 178.00 176.74 1i18 h ASN 20 N 0.31 0.91 -5.00 1.44 2.35 -2.03 -3.47 115.58 110.11 1i18 h ASN 20 Ca 0.53 -0.66 -0.09 0.00 -0.55 0.00 0.00 56.30 55.53 1i18 h ASN 20 Cb 1.51 -0.27 -0.19 0.00 0.05 0.00 0.00 38.32 39.41 1i18 h ASN 20 CO -0.19 1.46 -0.06 -0.36 -1.65 0.00 0.00 177.43 176.63 1i18 s PHE 21 N -3.55 -0.40 0.15 1.19 0.08 0.99 -4.92 117.98 111.52 1i18 s PHE 21 Ca -0.10 0.65 -0.12 0.00 0.12 0.00 0.00 56.93 57.48 1i18 s PHE 21 Cb 0.08 0.24 -0.07 0.00 -0.57 0.00 0.00 43.02 42.70 1i18 s PHE 21 CO 0.91 -0.50 0.50 0.50 -0.10 0.00 0.00 175.22 176.54 1i18 s ARG 22 N -1.31 3.86 -0.01 0.44 3.52 -0.58 -0.83 118.95 124.05 1i18 s ARG 22 Ca -0.12 0.33 0.04 0.00 -0.13 0.00 0.00 55.73 55.85 1i18 s ARG 22 Cb -0.03 -2.89 -0.01 0.00 -1.56 0.00 0.00 34.95 30.47 1i18 s ARG 22 CO 0.07 0.47 -0.13 0.99 -0.81 0.00 0.00 175.30 175.88 1i18 s THR 23 N -1.53 1.03 -0.03 4.11 2.01 0.44 -0.43 115.64 121.24 1i18 s THR 23 Ca 0.39 -0.56 0.04 0.00 0.31 0.00 0.00 61.69 61.86 1i18 s THR 23 Cb -0.14 -0.86 -0.00 0.00 0.01 0.00 0.00 72.50 71.51 1i18 s THR 23 CO 0.19 0.29 -0.13 -1.00 -0.69 0.00 0.00 174.62 173.28 1i18 s HIS 24 N -0.31 1.31 -0.10 4.92 3.76 -0.47 0.32 115.29 124.72 1i18 s HIS 24 Ca 0.05 -0.34 0.02 0.00 -0.15 0.00 0.00 55.06 54.64 1i18 s HIS 24 Cb -0.05 -0.89 -0.01 0.00 1.11 0.00 0.00 32.58 32.73 1i18 s HIS 24 CO -0.00 -0.11 -0.17 0.08 -0.85 0.00 0.00 174.74 173.69 1i18 s VAL 25 N 0.03 2.77 0.41 -0.90 1.01 -0.13 0.14 120.40 123.73 1i18 s VAL 25 Ca -0.02 -0.78 0.07 0.00 0.00 0.00 0.00 61.98 61.25 1i18 s VAL 25 Cb -0.09 -2.12 -0.06 0.00 0.00 0.00 0.00 36.38 34.11 1i18 s VAL 25 CO 0.01 0.55 0.12 0.68 0.00 0.00 0.00 175.10 176.46 1i18 s VAL 26 N 0.09 2.18 -0.30 2.92 -7.23 -0.56 -1.98 120.40 115.52 1i18 s VAL 26 Ca -0.07 -1.81 -0.11 0.00 -1.81 0.00 0.00 61.98 58.18 1i18 s VAL 26 Cb -0.15 -2.98 -0.03 0.00 0.56 0.00 0.00 36.38 33.78 1i18 s VAL 26 CO 0.05 0.00 0.18 -0.70 -0.31 0.00 0.00 175.10 174.32 1i18 s GLU 27 N -3.84 3.66 -0.08 4.82 -6.30 0.34 -0.66 118.70 116.64 1i18 s GLU 27 Ca 0.38 -0.51 -0.27 0.00 -2.50 0.00 0.00 54.97 52.07 1i18 s GLU 27 Cb 0.06 -3.65 -0.02 0.00 0.00 0.00 0.00 34.13 30.52 1i18 s GLU 27 CO 0.21 -0.30 0.88 -1.17 0.02 0.00 0.00 175.26 174.89 1i18 s LEU 28 N 1.70 4.28 0.00 2.70 2.96 -0.28 -2.00 118.68 128.05 1i18 s LEU 28 Ca 0.06 1.39 -0.19 0.00 -0.22 0.00 0.00 54.13 55.17 1i18 s LEU 28 Cb -0.16 -3.36 0.29 0.00 0.50 0.00 0.00 46.19 43.45 1i18 s LEU 28 CO 0.09 -0.31 0.88 -0.81 -1.32 0.00 0.00 176.35 174.89 1i18 n PRO 29 N 4.48 -3.43 -0.23 0.98 -0.04 -1.26 -4.56 135.00 130.94 1i18 n PRO 29 Ca 0.05 -1.43 -0.08 0.00 -0.04 0.00 0.00 63.50 61.99 1i18 n PRO 29 Cb 0.50 -1.49 0.03 0.00 -0.04 0.00 0.00 33.50 32.50 1i18 n PRO 29 CO 0.00 0.00 0.00 0.38 -0.04 0.00 0.00 175.50 175.84 1i18 h ASP 30 N -2.81 1.07 -0.03 3.54 2.03 -1.96 -0.45 116.42 117.81 1i18 h ASP 30 Ca -0.35 -0.28 0.00 0.00 -0.73 0.00 0.00 57.03 55.67 1i18 h ASP 30 Cb 1.11 -0.29 0.00 0.00 -0.83 0.00 0.00 39.33 39.32 1i18 h ASP 30 CO 0.22 1.09 0.00 0.00 -1.03 0.00 0.00 179.24 179.52 1i18 n HIS 31 N -4.19 0.02 0.19 4.15 1.44 -1.26 -3.44 115.22 112.13 1i18 n HIS 31 Ca 0.04 -0.01 0.05 0.00 -2.01 0.00 0.00 57.72 55.79 1i18 n HIS 31 Cb 0.32 0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.36 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 0.19 1.61 0.11 -1.40 2.81 -1.14 -4.46 117.12 114.85 1i18 n MET 32 Ca 0.19 -0.06 0.01 0.00 -1.81 0.00 0.00 57.70 56.03 1i18 n MET 32 Cb 0.35 -1.15 0.33 0.00 -0.71 0.00 0.00 33.22 32.04 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 0.22 -9.84 4.03 3.38 -1.10 -3.39 115.31 108.60 1i18 h LEU 33 Ca 0.00 -0.06 -0.48 0.00 0.09 0.00 0.00 57.88 57.43 1i18 h LEU 33 Cb 0.39 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 1i18 h LEU 33 CO 0.00 0.47 0.34 -0.62 0.09 0.00 0.00 178.44 178.72 1i18 s ASP 34 N -6.88 7.43 0.00 -0.43 -1.08 -1.26 -4.05 116.67 110.40 1i18 s ASP 34 Ca -0.05 1.85 0.00 0.00 -0.52 0.00 0.00 52.55 53.84 1i18 s ASP 34 Cb 0.15 -2.58 0.00 0.00 -1.46 0.00 0.00 42.92 39.02 1i18 s ASP 34 CO 0.75 0.01 0.00 0.61 0.52 0.00 0.00 175.17 177.06 1i18 n GLY 35 N 0.87 2.47 3.83 2.66 0.00 -1.26 -5.00 105.19 108.76 1i18 n GLY 35 Ca 0.00 -0.05 -0.32 0.00 0.00 0.00 0.00 46.02 45.66 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 3.53 0.23 0.99 2.96 -1.26 -5.07 118.68 120.06 1i18 s LEU 36 Ca 0.00 1.66 -0.15 0.00 -0.22 0.00 0.00 54.13 55.42 1i18 s LEU 36 Cb 0.00 -4.52 0.01 0.00 0.50 0.00 0.00 46.19 42.18 1i18 s LEU 36 CO 0.00 -0.87 0.50 -1.83 -1.32 0.00 0.00 176.35 172.83 1i18 s GLU 37 N -4.18 1.48 0.67 1.98 -1.05 -1.26 -5.08 118.70 111.27 1i18 s GLU 37 Ca 0.61 -1.09 -0.15 0.00 -0.15 0.00 0.00 54.97 54.18 1i18 s GLU 37 Cb -0.13 0.49 0.01 0.00 -0.44 0.00 0.00 34.13 34.06 1i18 s GLU 37 CO 0.36 -0.62 1.14 0.95 0.95 0.00 0.00 175.26 178.03 1i18 s THR 38 N -3.96 2.99 0.00 1.83 -4.23 -1.26 -2.17 115.64 108.84 1i18 s THR 38 Ca 0.16 0.47 0.00 0.00 -1.18 0.00 0.00 61.69 61.15 1i18 s THR 38 Cb -0.01 -3.01 0.00 0.00 1.34 0.00 0.00 72.50 70.82 1i18 s THR 38 CO 0.04 -0.27 0.00 0.61 -0.54 0.00 0.00 174.62 174.46 1i18 n GLY 39 N -0.24 0.72 3.87 3.99 0.00 -0.55 -4.90 105.19 108.08 1i18 n GLY 39 Ca 0.11 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 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 -3.14 3.09 -0.28 4.61 0.00 -0.92 -4.62 121.76 120.49 1i18 s ALA 40 Ca 0.00 -0.10 -0.09 0.00 0.00 0.00 0.00 51.96 51.76 1i18 s ALA 40 Cb 0.00 -3.08 -0.03 0.00 0.00 0.00 0.00 23.12 20.01 1i18 s ALA 40 CO 0.00 -0.71 0.14 -1.54 0.00 0.00 0.00 175.76 173.64 1i18 s SER 41 N -4.19 5.57 -0.22 0.00 1.04 -1.21 -0.56 113.70 114.14 1i18 s SER 41 Ca 0.55 -0.21 -0.09 0.00 0.48 0.00 0.00 55.95 56.67 1i18 s SER 41 Cb -0.11 -2.02 -0.05 0.00 0.10 0.00 0.00 66.02 63.95 1i18 s SER 41 CO 0.54 -0.08 0.12 -0.69 0.98 0.00 0.00 173.24 174.11 1i18 s VAL 42 N 1.67 5.09 -0.28 5.02 1.01 0.19 0.82 120.40 133.92 1i18 s VAL 42 Ca 0.06 0.08 -0.22 0.00 0.00 0.00 0.00 61.98 61.90 1i18 s VAL 42 Cb -0.16 -3.35 -0.01 0.00 0.00 0.00 0.00 36.38 32.86 1i18 s VAL 42 CO 0.07 0.38 0.72 0.00 0.00 0.00 0.00 175.10 176.27 1i18 s ALA 43 N 0.92 3.58 -0.51 5.51 0.00 -0.47 -1.56 121.76 129.23 1i18 s ALA 43 Ca 0.06 -0.41 -0.21 0.00 0.00 0.00 0.00 51.96 51.40 1i18 s ALA 43 Cb -0.13 -3.18 0.05 0.00 0.00 0.00 0.00 23.12 19.85 1i18 s ALA 43 CO 0.03 -1.01 0.73 -1.01 0.00 0.00 0.00 175.76 174.50 1i18 s HIS 44 N 2.74 2.97 -0.59 0.00 3.76 -0.60 -1.73 115.29 121.84 1i18 s HIS 44 Ca 0.30 -0.32 0.00 0.00 -0.15 0.00 0.00 55.06 54.89 1i18 s HIS 44 Cb -0.15 -3.69 0.00 0.00 1.11 0.00 0.00 32.58 29.85 1i18 s HIS 44 CO 0.10 -1.12 0.00 -1.71 -0.85 0.00 0.00 174.74 171.17 1i18 n ASN 45 N 6.59 -4.51 0.00 1.40 2.85 0.84 -1.96 115.26 120.47 1i18 n ASN 45 Ca -0.03 0.14 0.00 0.00 -0.11 0.00 0.00 54.58 54.57 1i18 n ASN 45 Cb 0.46 -3.18 0.00 0.00 1.24 0.00 0.00 39.78 38.30 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 0.41 1.20 3.51 8.20 0.00 -1.25 -5.04 105.19 112.23 1i18 n GLY 46 Ca -0.06 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 2.71 2.41 0.27 0.00 2.34 -0.60 -4.91 118.68 120.90 1i18 s LEU 49 Ca 0.58 -0.83 -0.01 0.00 0.06 0.00 0.00 54.13 53.92 1i18 s LEU 49 Cb -0.25 0.10 -0.04 0.00 -0.56 0.00 0.00 46.19 45.43 1i18 s LEU 49 CO 0.21 -0.47 0.49 -0.89 -1.06 0.00 0.00 176.35 174.63 1i18 s THR 50 N -3.01 5.12 -0.33 5.48 2.01 -1.26 0.54 115.64 124.19 1i18 s THR 50 Ca 0.00 -0.28 -0.27 0.00 0.31 0.00 0.00 61.69 61.45 1i18 s THR 50 Cb 0.01 -3.78 0.01 0.00 0.01 0.00 0.00 72.50 68.76 1i18 s THR 50 CO -0.06 -0.34 0.98 -0.69 -0.69 0.00 0.00 174.62 173.82 1i18 s VAL 51 N -2.08 4.58 0.14 3.82 1.01 0.28 -2.59 120.40 125.57 1i18 s VAL 51 Ca 0.40 1.50 -0.11 0.00 0.00 0.00 0.00 61.98 63.78 1i18 s VAL 51 Cb -0.10 -4.35 -0.05 0.00 0.00 0.00 0.00 36.38 31.89 1i18 s VAL 51 CO 0.31 -0.45 1.47 0.71 0.00 0.00 0.00 175.10 177.15 1i18 h THR 52 N 5.73 1.27 -2.42 3.92 1.35 -0.73 -1.45 112.91 120.58 1i18 h THR 52 Ca -0.22 -1.57 0.01 0.00 -0.55 0.00 0.00 66.41 64.08 1i18 h THR 52 Cb 1.07 1.39 -0.16 0.00 -1.73 0.00 0.00 68.15 68.72 1i18 h THR 52 CO 0.99 0.53 0.30 -0.70 -0.25 0.00 0.00 175.52 176.39 1i18 s GLU 53 N -4.39 1.05 -0.15 4.72 2.56 -0.91 -4.83 118.70 116.76 1i18 s GLU 53 Ca -0.11 -0.17 -0.03 0.00 0.00 0.00 0.00 54.97 54.66 1i18 s GLU 53 Cb 0.11 0.49 -0.03 0.00 2.00 0.00 0.00 34.13 36.70 1i18 s GLU 53 CO 0.88 -0.41 -0.05 0.42 -0.56 0.00 0.00 175.26 175.53 1i18 s ILE 54 N -2.65 3.74 -0.95 -3.70 1.01 -1.26 0.60 121.20 117.98 1i18 s ILE 54 Ca -0.02 -0.41 -0.00 0.00 0.00 0.00 0.00 60.65 60.22 1i18 s ILE 54 Cb -0.01 -2.63 0.32 0.00 0.01 0.00 0.00 42.46 40.15 1i18 s ILE 54 CO -0.04 0.50 1.55 0.59 0.00 0.00 0.00 174.94 177.54 1i18 n ASN 55 N 3.52 6.51 0.00 3.58 3.02 0.12 -4.94 115.26 127.06 1i18 n ASN 55 Ca -0.17 -3.61 0.00 0.00 -0.03 0.00 0.00 54.58 50.76 1i18 n ASN 55 Cb 0.53 -1.07 0.00 0.00 -0.61 0.00 0.00 39.78 38.62 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 0.28 2.05 0.21 7.41 0.00 -1.26 -2.15 105.19 111.74 1i18 n GLY 56 Ca 0.39 -0.29 0.12 0.00 0.00 0.00 0.00 46.02 46.24 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 -3.46 115.58 106.41 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 0.08 0.00 -2.07 0.00 0.00 38.32 36.33 1i18 h ASN 57 CO 0.00 0.00 0.39 -1.00 0.07 0.00 0.00 177.43 176.89 1i18 s HIS 58 N -3.21 3.29 -0.04 4.14 3.76 -0.91 -1.12 115.29 121.20 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 0.05 -2.83 0.03 0.00 1.11 0.00 0.00 32.58 30.94 1i18 s HIS 58 CO 0.67 -0.98 0.07 0.08 -0.85 0.00 0.00 174.74 173.72 1i18 s VAL 59 N -3.01 -0.13 -0.08 -0.90 1.01 0.16 0.12 120.40 117.58 1i18 s VAL 59 Ca 0.58 0.41 -0.24 0.00 0.00 0.00 0.00 61.98 62.73 1i18 s VAL 59 Cb -0.13 -0.17 -0.03 0.00 0.00 0.00 0.00 36.38 36.05 1i18 s VAL 59 CO 0.51 0.17 0.73 -0.44 0.00 0.00 0.00 175.10 176.08 1i18 s SER 60 N 2.15 6.99 0.26 3.32 0.01 0.20 -1.50 113.70 125.13 1i18 s SER 60 Ca 0.04 1.19 0.09 0.00 1.31 0.00 0.00 55.95 58.59 1i18 s SER 60 Cb -0.12 -2.42 -0.04 0.00 0.21 0.00 0.00 66.02 63.64 1i18 s SER 60 CO -0.03 -0.17 0.04 -0.36 0.41 0.00 0.00 173.24 173.13 1i18 s PHE 61 N 1.06 2.79 0.13 2.43 0.08 0.36 -0.02 117.98 124.81 1i18 s PHE 61 Ca 0.38 -0.20 -0.09 0.00 0.12 0.00 0.00 56.93 57.14 1i18 s PHE 61 Cb -0.18 -1.24 -0.06 0.00 -0.57 0.00 0.00 43.02 40.97 1i18 s PHE 61 CO 0.17 0.60 0.44 0.16 -0.10 0.00 0.00 175.22 176.49 1i18 s ASP 62 N -3.71 6.63 -0.28 1.36 -4.77 -1.07 -1.37 116.67 113.46 1i18 s ASP 62 Ca 0.32 0.81 -0.04 0.00 -3.30 0.00 0.00 52.55 50.34 1i18 s ASP 62 Cb -0.07 -2.18 0.15 0.00 -1.09 0.00 0.00 42.92 39.73 1i18 s ASP 62 CO 0.21 0.10 0.55 -0.76 0.70 0.00 0.00 175.17 175.96 1i18 s LEU 63 N -2.22 -1.10 0.37 2.11 1.43 0.42 -4.70 118.68 114.99 1i18 s LEU 63 Ca 0.38 0.92 -0.27 0.00 -1.03 0.00 0.00 54.13 54.13 1i18 s LEU 63 Cb -0.13 1.90 -0.09 0.00 0.03 0.00 0.00 46.19 47.90 1i18 s LEU 63 CO 0.20 -0.26 1.22 -0.32 0.23 0.00 0.00 176.35 177.42 1i18 s MET 64 N 2.78 4.18 0.15 1.70 -2.45 -1.26 -1.53 119.30 122.86 1i18 s MET 64 Ca 0.11 1.98 -0.16 0.00 -1.25 0.00 0.00 55.69 56.36 1i18 s MET 64 Cb -0.14 -2.84 0.01 0.00 1.25 0.00 0.00 34.83 33.10 1i18 s MET 64 CO -0.19 -0.26 1.81 -0.22 1.05 0.00 0.00 175.02 177.22 1i18 h LYS 65 N 2.96 0.51 -0.39 4.11 1.63 -1.91 0.71 116.57 124.19 1i18 h LYS 65 Ca -0.49 -0.03 -0.16 0.00 -0.85 0.00 0.00 60.65 59.12 1i18 h LYS 65 Cb 1.23 -0.12 -0.01 0.00 -0.60 0.00 0.00 32.23 32.74 1i18 h LYS 65 CO 0.64 0.34 -0.38 1.49 -3.45 0.00 0.00 179.45 178.09 1i18 h GLU 66 N 0.53 0.94 -0.83 1.90 4.81 -1.99 -1.67 114.58 118.27 1i18 h GLU 66 Ca 0.14 -0.49 0.00 0.00 -0.13 0.00 0.00 59.36 58.88 1i18 h GLU 66 Cb -0.06 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.30 1i18 h GLU 66 CO -0.03 1.15 0.53 1.15 -0.73 0.00 0.00 179.01 181.08 1i18 h THR 67 N 0.77 1.22 -0.60 0.32 2.02 -1.86 0.24 112.91 115.01 1i18 h THR 67 Ca 0.06 -0.43 0.01 0.00 0.77 0.00 0.00 66.41 66.82 1i18 h THR 67 Cb 0.97 0.02 -0.03 0.00 -1.74 0.00 0.00 68.15 67.37 1i18 h THR 67 CO 0.09 0.22 0.40 0.25 0.37 0.00 0.00 175.52 176.85 1i18 h LEU 68 N 1.13 0.70 -0.51 2.58 5.85 0.99 0.21 115.31 126.26 1i18 h LEU 68 Ca 0.30 -0.02 -0.13 0.00 0.84 0.00 0.00 57.88 58.87 1i18 h LEU 68 Cb -0.10 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 40.74 1i18 h LEU 68 CO -0.06 0.51 -0.21 -0.09 -0.34 0.00 0.00 178.44 178.24 1i18 h ARG 69 N 0.82 0.99 -0.51 1.25 2.43 -0.62 -2.38 114.38 116.37 1i18 h ARG 69 Ca 0.22 -0.42 -0.08 0.00 -0.81 0.00 0.00 59.98 58.89 1i18 h ARG 69 Cb -0.09 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.40 1i18 h ARG 69 CO -0.05 1.10 -0.01 0.97 -1.51 0.00 0.00 179.97 180.47 1i18 h ILE 70 N 0.86 1.26 -2.21 1.20 2.10 0.34 -3.44 117.51 117.62 1i18 h ILE 70 Ca 0.11 -1.10 0.00 0.00 1.08 0.00 0.00 64.86 64.95 1i18 h ILE 70 Cb 0.79 0.96 0.00 0.00 -1.09 0.00 0.00 36.82 37.48 1i18 h ILE 70 CO 0.07 0.39 0.00 0.35 -1.08 0.00 0.00 178.15 177.87 1i18 n THR 71 N -4.30 0.00 -0.92 2.19 -2.24 0.66 -4.97 114.28 104.71 1i18 n THR 71 Ca 0.01 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 61.87 1i18 n THR 71 Cb 0.33 -1.82 0.34 0.00 -2.10 0.00 0.00 70.33 67.07 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 -2.58 4.89 -0.11 3.42 5.15 -1.26 -4.41 115.26 120.36 1i18 n ASN 72 Ca 0.00 -2.94 -0.13 0.00 -0.60 0.00 0.00 54.58 50.91 1i18 n ASN 72 Cb 0.00 -0.62 -0.03 0.00 -0.53 0.00 0.00 39.78 38.61 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 3.05 1.00 -1.32 1.20 3.38 -1.87 -2.69 115.31 118.06 1i18 h LEU 73 Ca 0.00 -0.47 0.10 0.00 0.09 0.00 0.00 57.88 57.60 1i18 h LEU 73 Cb 1.72 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.17 1i18 h LEU 73 CO 0.36 1.27 0.72 1.23 0.09 0.00 0.00 178.44 182.11 1i18 h GLY 74 N 0.75 0.00 2.00 0.83 0.00 -1.63 0.15 103.07 105.17 1i18 h GLY 74 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.39 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 -4.03 0.19 2.03 -1.76 -3.44 116.42 109.40 1i18 h ASP 75 Ca 0.16 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.93 1i18 h ASP 75 Cb 1.60 0.00 0.12 0.00 -0.83 0.00 0.00 39.33 40.22 1i18 h ASP 75 CO -0.00 0.00 0.58 -0.76 -1.03 0.00 0.00 179.24 178.03 1i18 s LEU 76 N -4.97 3.91 -0.13 0.15 1.43 0.51 -5.03 118.68 114.54 1i18 s LEU 76 Ca -0.01 2.65 -0.11 0.00 -1.03 0.00 0.00 54.13 55.63 1i18 s LEU 76 Cb 0.08 -4.25 0.04 0.00 0.03 0.00 0.00 46.19 42.09 1i18 s LEU 76 CO 0.30 -1.38 0.33 -0.54 0.23 0.00 0.00 176.35 175.29 1i18 s LYS 77 N -2.83 0.37 0.68 1.70 1.02 -1.26 -5.12 119.74 114.30 1i18 s LYS 77 Ca 0.69 0.50 -0.17 0.00 0.02 0.00 0.00 55.97 57.01 1i18 s LYS 77 Cb -0.37 0.14 0.01 0.00 -0.52 0.00 0.00 37.83 37.09 1i18 s LYS 77 CO 0.45 -0.07 1.25 0.08 -0.92 0.00 0.00 175.35 176.14 1i18 s VAL 78 N 0.39 2.19 0.00 3.17 1.01 -1.26 -1.85 120.40 124.04 1i18 s VAL 78 Ca -0.02 0.10 0.00 0.00 0.00 0.00 0.00 61.98 62.07 1i18 s VAL 78 Cb -0.04 -2.88 0.00 0.00 0.00 0.00 0.00 36.38 33.47 1i18 s VAL 78 CO -0.02 -0.04 0.00 0.61 0.00 0.00 0.00 175.10 175.66 1i18 n GLY 79 N 0.66 2.36 3.99 4.51 0.00 -0.47 -4.98 105.19 111.27 1i18 n GLY 79 Ca 0.15 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.98 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 -2.15 5.66 0.40 1.61 -1.08 -0.77 -4.87 116.67 115.46 1i18 s ASP 80 Ca 0.00 -0.21 0.07 0.00 -0.52 0.00 0.00 52.55 51.90 1i18 s ASP 80 Cb 0.00 -0.92 -0.06 0.00 -1.46 0.00 0.00 42.92 40.48 1i18 s ASP 80 CO 0.00 -0.77 0.09 0.26 0.52 0.00 0.00 175.17 175.27 1i18 s TRP 81 N -2.42 2.56 0.03 -5.34 0.52 -1.26 -0.12 118.94 112.91 1i18 s TRP 81 Ca 0.53 -0.59 0.02 0.00 0.02 0.00 0.00 56.10 56.07 1i18 s TRP 81 Cb -0.10 -1.81 -0.02 0.00 -1.15 0.00 0.00 33.47 30.39 1i18 s TRP 81 CO 0.34 0.34 -0.07 0.54 0.02 0.00 0.00 176.95 178.12 1i18 s VAL 82 N -2.63 0.48 -0.54 4.03 0.11 0.32 -4.87 120.40 117.29 1i18 s VAL 82 Ca 0.38 -0.89 -0.28 0.00 -2.93 0.00 0.00 61.98 58.26 1i18 s VAL 82 Cb 0.06 -0.53 -0.00 0.00 -1.53 0.00 0.00 36.38 34.38 1i18 s VAL 82 CO 0.20 -0.29 1.60 0.20 -3.33 0.00 0.00 175.10 173.48 1i18 s ASN 83 N -1.28 5.85 -0.08 3.54 0.01 -1.26 0.64 114.94 122.37 1i18 s ASN 83 Ca -0.08 0.46 -0.01 0.00 -0.71 0.00 0.00 52.86 52.52 1i18 s ASN 83 Cb -0.08 -2.54 -0.03 0.00 0.41 0.00 0.00 41.25 39.01 1i18 s ASN 83 CO 0.00 -1.90 -0.02 0.68 -1.51 0.00 0.00 177.10 174.35 1i18 s VAL 84 N 7.05 4.13 -0.03 1.60 -7.23 0.16 0.29 120.40 126.37 1i18 s VAL 84 Ca 0.61 -0.33 -0.03 0.00 -1.81 0.00 0.00 61.98 60.42 1i18 s VAL 84 Cb -0.13 -2.73 0.01 0.00 0.56 0.00 0.00 36.38 34.08 1i18 s VAL 84 CO 0.25 0.59 0.08 -0.70 -0.31 0.00 0.00 175.10 175.01 1i18 s GLU 85 N -0.90 0.12 0.24 4.82 2.12 -0.70 -2.23 118.70 122.16 1i18 s GLU 85 Ca 0.13 0.06 -0.31 0.00 0.36 0.00 0.00 54.97 55.21 1i18 s GLU 85 Cb -0.11 0.05 -0.12 0.00 0.26 0.00 0.00 34.13 34.21 1i18 s GLU 85 CO 0.02 -0.02 1.69 1.03 -0.54 0.00 0.00 175.26 177.44 1i18 s ARG 86 N -0.08 4.12 0.08 4.30 0.52 -1.26 -1.37 118.95 125.27 1i18 s ARG 86 Ca -0.01 2.61 0.07 0.00 -0.52 0.00 0.00 55.73 57.88 1i18 s ARG 86 Cb -0.01 -3.06 -0.03 0.00 0.52 0.00 0.00 34.95 32.37 1i18 s ARG 86 CO 0.00 -0.72 -0.20 0.00 0.02 0.00 0.00 175.30 174.40 1i18 s ALA 87 N 0.81 1.68 0.05 2.13 0.00 0.24 -4.79 121.76 121.88 1i18 s ALA 87 Ca 0.71 -1.16 -0.10 0.00 0.00 0.00 0.00 51.96 51.42 1i18 s ALA 87 Cb -0.49 -0.24 0.00 0.00 0.00 0.00 0.00 23.12 22.39 1i18 s ALA 87 CO 0.37 0.33 0.21 0.00 0.00 0.00 0.00 175.76 176.67 1i18 s ALA 88 N -1.10 -0.36 0.25 0.00 0.00 -1.26 -3.28 121.76 116.01 1i18 s ALA 88 Ca 0.05 -0.35 -0.06 0.00 0.00 0.00 0.00 51.96 51.60 1i18 s ALA 88 Cb -0.10 0.35 0.26 0.00 0.00 0.00 0.00 23.12 23.63 1i18 s ALA 88 CO 0.03 -0.41 1.93 0.87 0.00 0.00 0.00 175.76 178.18 1i18 h LYS 89 N 3.22 1.33 -5.23 0.00 1.57 -2.00 -3.44 116.57 112.01 1i18 h LYS 89 Ca -0.33 -0.08 -0.38 0.00 -1.87 0.00 0.00 60.65 58.00 1i18 h LYS 89 Cb 1.19 -0.30 -0.14 0.00 0.08 0.00 0.00 32.23 33.06 1i18 h LYS 89 CO 0.50 0.88 -0.71 -0.59 -0.57 0.00 0.00 179.45 178.96 1i18 s PHE 90 N -6.12 1.46 0.36 -1.35 -0.12 -1.26 -5.11 117.98 105.85 1i18 s PHE 90 Ca -0.13 -0.72 -0.28 0.00 -0.05 0.00 0.00 56.93 55.74 1i18 s PHE 90 Cb 0.18 -0.74 -0.11 0.00 -0.63 0.00 0.00 43.02 41.72 1i18 s PHE 90 CO 0.82 0.16 1.51 -1.13 -0.05 0.00 0.00 175.22 176.52 1i18 n SER 91 N -0.30 3.80 -0.20 1.98 3.41 -1.26 -4.90 113.62 116.15 1i18 n SER 91 Ca -0.09 1.21 0.07 0.00 -0.26 0.00 0.00 58.87 59.81 1i18 n SER 91 Cb 0.61 -1.62 -0.04 0.00 -0.26 0.00 0.00 64.21 62.91 1i18 n SER 91 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1i18 n ASP 92 N 0.75 1.21 -4.18 4.04 8.00 -1.26 -5.00 116.55 120.11 1i18 n ASP 92 Ca 0.03 -1.10 -0.34 0.00 0.71 0.00 0.00 54.79 54.08 1i18 n ASP 92 Cb 0.38 0.69 -0.06 0.00 -0.02 0.00 0.00 41.12 42.11 1i18 n ASP 92 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1i18 n GLU 93 N -0.64 -0.74 -0.01 -1.24 0.28 -1.26 -4.82 120.64 112.21 1i18 n GLU 93 Ca 0.05 0.07 -0.11 0.00 -0.16 0.00 0.00 57.16 57.01 1i18 n GLU 93 Cb 0.28 -3.06 -0.05 0.00 1.43 0.00 0.00 31.44 30.04 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 -1.85 1.03 0.00 3.84 1.08 -2.02 -3.46 117.51 116.13 1i18 h ILE 94 Ca -0.64 -0.05 0.00 0.00 -0.39 0.00 0.00 64.86 63.78 1i18 h ILE 94 Cb 1.33 0.87 0.00 0.00 -3.07 0.00 0.00 36.82 35.94 1i18 h ILE 94 CO 0.62 0.03 0.00 0.61 -0.69 0.00 0.00 178.15 178.72 1i18 n GLY 95 N -1.12 2.33 0.00 5.37 0.00 -1.26 -4.89 105.19 105.62 1i18 n GLY 95 Ca -0.05 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.51 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 -1.45 0.00 -0.02 0.00 -1.26 -5.31 105.19 97.16 1i18 n GLY 96 Ca 0.00 -1.46 0.00 0.00 0.00 0.00 0.00 46.02 44.56 1i18 n GLY 96 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89