#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 -0.03 0.00 3.17 -0.12 -1.26 -5.08 117.98 114.66 1i18 s PHE 2 Ca 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 56.93 56.95 1i18 s PHE 2 Cb 0.00 0.43 0.00 0.00 -0.63 0.00 0.00 43.02 42.82 1i18 s PHE 2 CO 0.00 -0.01 0.00 0.25 -0.05 0.00 0.00 175.22 175.41 1i18 n THR 3 N 1.73 0.00 -1.39 -4.49 -2.24 -1.26 -4.98 114.28 101.66 1i18 n THR 3 Ca -0.11 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.53 1i18 n THR 3 Cb 0.57 -0.48 -0.06 0.00 -2.10 0.00 0.00 70.33 68.26 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 2.71 1.36 3.60 3.38 0.00 -1.26 -4.89 105.19 110.08 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 -2.18 4.86 0.19 -0.61 1.01 -1.26 -4.98 121.20 118.24 1i18 s ILE 5 Ca 0.00 0.99 -0.19 0.00 0.00 0.00 0.00 60.65 61.45 1i18 s ILE 5 Cb 0.00 -4.08 -0.08 0.00 0.01 0.00 0.00 42.46 38.32 1i18 s ILE 5 CO 0.00 -0.21 0.68 -0.69 0.00 0.00 0.00 174.94 174.72 1i18 s VAL 6 N 2.78 4.64 0.26 2.92 1.01 -1.26 -4.97 120.40 125.78 1i18 s VAL 6 Ca 0.29 1.20 0.04 0.00 0.00 0.00 0.00 61.98 63.50 1i18 s VAL 6 Cb -0.14 -3.85 0.01 0.00 0.00 0.00 0.00 36.38 32.39 1i18 s VAL 6 CO 0.12 0.26 1.64 1.56 0.00 0.00 0.00 175.10 178.68 1i18 h GLN 7 N 3.58 0.30 -2.31 2.72 1.08 -1.96 -3.48 115.11 115.03 1i18 h GLN 7 Ca -0.48 -0.16 0.20 0.00 -1.45 0.00 0.00 58.65 56.75 1i18 h GLN 7 Cb 1.20 0.01 -0.06 0.00 -0.05 0.00 0.00 27.48 28.57 1i18 h GLN 7 CO 0.65 0.71 0.59 0.20 -0.95 0.00 0.00 178.83 180.03 1i18 s GLY 8 N -4.22 -0.09 0.41 3.46 0.00 -1.00 -4.97 107.32 100.91 1i18 s GLY 8 Ca -0.05 -0.03 0.07 0.00 0.00 0.00 0.00 44.72 44.72 1i18 s GLY 8 CO 0.79 1.37 0.16 -0.51 0.00 0.00 0.00 173.10 174.91 1i18 s THR 9 N -2.61 2.27 0.04 0.90 -4.23 -1.26 0.53 115.64 111.28 1i18 s THR 9 Ca 0.18 -1.73 0.02 0.00 -1.18 0.00 0.00 61.69 58.98 1i18 s THR 9 Cb -0.01 -3.00 -0.02 0.00 1.34 0.00 0.00 72.50 70.81 1i18 s THR 9 CO 0.03 0.00 -0.08 0.00 -0.54 0.00 0.00 174.62 174.03 1i18 s ALA 10 N -2.61 0.62 -0.29 3.99 0.00 0.16 -4.18 121.76 119.45 1i18 s ALA 10 Ca 0.40 -0.78 -0.08 0.00 0.00 0.00 0.00 51.96 51.50 1i18 s ALA 10 Cb 0.05 0.03 -0.01 0.00 0.00 0.00 0.00 23.12 23.19 1i18 s ALA 10 CO 0.22 -0.00 0.11 0.21 0.00 0.00 0.00 175.76 176.30 1i18 s LYS 11 N -1.58 3.38 0.16 0.00 2.20 -0.75 0.11 119.74 123.26 1i18 s LYS 11 Ca -0.09 -0.68 -0.31 0.00 -0.36 0.00 0.00 55.97 54.53 1i18 s LYS 11 Cb -0.10 -3.45 -0.11 0.00 -1.51 0.00 0.00 37.83 32.66 1i18 s LYS 11 CO 0.01 -0.35 1.80 -1.17 -0.36 0.00 0.00 175.35 175.27 1i18 s LEU 12 N 1.59 4.39 0.00 5.43 2.96 0.88 0.16 118.68 134.09 1i18 s LEU 12 Ca 0.05 2.82 0.00 0.00 -0.22 0.00 0.00 54.13 56.78 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 0.05 -1.00 0.00 0.55 -1.32 0.00 0.00 176.35 174.62 1i18 n VAL 13 N 4.44 0.00 -3.80 1.68 3.14 -0.82 -1.26 118.33 121.72 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 0.37 -0.67 -0.10 0.00 -1.06 0.00 0.00 33.84 32.37 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 -2.63 -0.18 -0.11 6.55 0.15 -1.14 -4.82 113.70 111.51 1i18 s SER 14 Ca 0.00 0.25 -0.02 0.00 0.70 0.00 0.00 55.95 56.88 1i18 s SER 14 Cb 0.00 0.40 -0.03 0.00 -1.71 0.00 0.00 66.02 64.68 1i18 s SER 14 CO 0.00 -0.24 -0.03 -0.63 1.20 0.00 0.00 173.24 173.54 1i18 s ILE 15 N -0.55 4.01 -0.29 6.45 1.01 -1.26 -0.91 121.20 129.66 1i18 s ILE 15 Ca -0.07 -0.34 -0.06 0.00 0.00 0.00 0.00 60.65 60.18 1i18 s ILE 15 Cb -0.04 -2.71 0.01 0.00 0.01 0.00 0.00 42.46 39.73 1i18 s ILE 15 CO 0.02 0.55 0.06 -1.81 0.00 0.00 0.00 174.94 173.76 1i18 s ASP 16 N -0.33 5.01 -0.32 3.58 1.01 0.19 -4.97 116.67 120.85 1i18 s ASP 16 Ca 0.06 -0.73 -0.09 0.00 0.71 0.00 0.00 52.55 52.50 1i18 s ASP 16 Cb -0.12 -1.85 0.01 0.00 1.01 0.00 0.00 42.92 41.96 1i18 s ASP 16 CO 0.02 -0.18 0.14 -0.70 0.21 0.00 0.00 175.17 174.66 1i18 s GLU 17 N 1.47 3.15 -0.16 8.23 2.12 -1.26 0.13 118.70 132.38 1i18 s GLU 17 Ca 0.02 -0.84 -0.02 0.00 0.36 0.00 0.00 54.97 54.49 1i18 s GLU 17 Cb -0.17 -3.54 -0.02 0.00 0.26 0.00 0.00 34.13 30.67 1i18 s GLU 17 CO 0.01 -0.48 -0.07 0.15 -0.54 0.00 0.00 175.26 174.33 1i18 s LYS 18 N 1.56 3.51 0.61 4.30 1.02 -0.22 -4.96 119.74 125.57 1i18 s LYS 18 Ca 0.03 -0.60 0.28 0.00 0.02 0.00 0.00 55.97 55.70 1i18 s LYS 18 Cb -0.18 -2.84 1.40 0.00 -0.52 0.00 0.00 37.83 35.70 1i18 s LYS 18 CO 0.05 0.14 1.81 -1.00 -0.92 0.00 0.00 175.35 175.43 1i18 h PRO 19 N 7.01 0.00 0.19 -1.68 0.13 -2.02 0.54 132.00 136.18 1i18 h PRO 19 Ca -0.31 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.56 1i18 h PRO 19 Cb 1.19 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.35 1i18 h PRO 19 CO 0.60 0.00 -1.13 -0.91 -0.23 0.00 0.00 178.00 176.33 1i18 h ASN 20 N 0.00 0.64 -5.00 1.44 2.35 -2.03 -3.48 115.58 109.51 1i18 h ASN 20 Ca 0.17 -0.94 -0.09 0.00 -0.55 0.00 0.00 56.30 54.89 1i18 h ASN 20 Cb 1.23 -0.21 -0.19 0.00 0.05 0.00 0.00 38.32 39.20 1i18 h ASN 20 CO -0.00 1.54 -0.08 -0.36 -1.65 0.00 0.00 177.43 176.88 1i18 s PHE 21 N -2.51 -0.38 0.15 1.19 0.08 0.19 -4.90 117.98 111.80 1i18 s PHE 21 Ca -0.12 0.61 -0.14 0.00 0.12 0.00 0.00 56.93 57.40 1i18 s PHE 21 Cb 0.02 0.23 -0.07 0.00 -0.57 0.00 0.00 43.02 42.63 1i18 s PHE 21 CO 0.88 -0.49 0.54 0.50 -0.10 0.00 0.00 175.22 176.55 1i18 s ARG 22 N -1.35 3.95 0.00 0.44 3.52 -0.47 -1.05 118.95 123.99 1i18 s ARG 22 Ca -0.12 0.45 0.04 0.00 -0.13 0.00 0.00 55.73 55.97 1i18 s ARG 22 Cb -0.03 -2.92 -0.01 0.00 -1.56 0.00 0.00 34.95 30.43 1i18 s ARG 22 CO 0.06 0.47 -0.11 0.99 -0.81 0.00 0.00 175.30 175.90 1i18 s THR 23 N -1.48 0.87 0.02 4.11 2.01 0.35 0.01 115.64 121.53 1i18 s THR 23 Ca 0.38 -0.60 0.04 0.00 0.31 0.00 0.00 61.69 61.82 1i18 s THR 23 Cb -0.15 -0.76 -0.02 0.00 0.01 0.00 0.00 72.50 71.59 1i18 s THR 23 CO 0.19 0.15 -0.12 -1.00 -0.69 0.00 0.00 174.62 173.15 1i18 s HIS 24 N -0.43 1.10 -0.05 4.92 3.76 -0.19 0.57 115.29 124.96 1i18 s HIS 24 Ca 0.03 -0.30 0.04 0.00 -0.15 0.00 0.00 55.06 54.68 1i18 s HIS 24 Cb -0.05 -0.67 -0.00 0.00 1.11 0.00 0.00 32.58 32.97 1i18 s HIS 24 CO -0.00 0.01 -0.18 0.08 -0.85 0.00 0.00 174.74 173.80 1i18 s VAL 25 N -0.67 1.50 0.47 -0.90 1.01 -0.09 0.11 120.40 121.83 1i18 s VAL 25 Ca 0.02 -0.74 0.05 0.00 0.00 0.00 0.00 61.98 61.31 1i18 s VAL 25 Cb -0.07 -1.30 -0.03 0.00 0.00 0.00 0.00 36.38 34.99 1i18 s VAL 25 CO 0.01 0.43 0.11 0.68 0.00 0.00 0.00 175.10 176.33 1i18 s VAL 26 N 0.15 1.70 -0.28 2.92 -7.23 -0.44 -1.94 120.40 115.28 1i18 s VAL 26 Ca -0.07 -1.84 -0.09 0.00 -1.81 0.00 0.00 61.98 58.17 1i18 s VAL 26 Cb -0.13 -2.54 -0.02 0.00 0.56 0.00 0.00 36.38 34.24 1i18 s VAL 26 CO 0.03 0.00 0.12 -0.70 -0.31 0.00 0.00 175.10 174.24 1i18 s GLU 27 N -3.91 3.59 -0.19 4.82 2.12 0.42 -0.80 118.70 124.75 1i18 s GLU 27 Ca 0.25 -0.54 -0.22 0.00 0.36 0.00 0.00 54.97 54.82 1i18 s GLU 27 Cb 0.03 -3.46 -0.02 0.00 0.26 0.00 0.00 34.13 30.94 1i18 s GLU 27 CO 0.14 -0.27 0.71 -1.17 -0.54 0.00 0.00 175.26 174.13 1i18 s LEU 28 N 1.64 4.14 1.16 2.70 1.98 -0.65 -1.80 118.68 127.84 1i18 s LEU 28 Ca 0.06 0.95 -0.15 0.00 -2.89 0.00 0.00 54.13 52.10 1i18 s LEU 28 Cb -0.16 -3.02 0.27 0.00 0.66 0.00 0.00 46.19 43.93 1i18 s LEU 28 CO 0.06 -0.34 1.05 -2.16 -1.89 0.00 0.00 176.35 173.07 1i18 s PRO 29 N 2.09 -0.85 0.25 0.98 0.04 -1.26 -4.54 135.00 131.71 1i18 s PRO 29 Ca 0.32 0.40 -0.06 0.00 0.04 0.00 0.00 61.00 61.70 1i18 s PRO 29 Cb -0.16 -1.60 0.26 0.00 0.04 0.00 0.00 34.50 33.04 1i18 s PRO 29 CO 0.11 -3.56 1.93 -0.44 0.04 0.00 0.00 177.00 175.07 1i18 h ASP 30 N -2.49 1.15 -0.01 6.66 3.32 -1.96 0.19 116.42 123.29 1i18 h ASP 30 Ca -0.54 -0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.48 1i18 h ASP 30 Cb 1.33 -0.29 0.00 0.00 0.22 0.00 0.00 39.33 40.59 1i18 h ASP 30 CO 0.47 0.84 -0.00 0.00 -1.72 0.00 0.00 179.24 178.82 1i18 n HIS 31 N -4.38 0.00 0.16 4.55 1.44 -1.26 -3.36 115.22 112.37 1i18 n HIS 31 Ca 0.12 0.00 0.03 0.00 -2.01 0.00 0.00 57.72 55.86 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 2.53 -0.32 -1.40 2.81 -1.05 -4.52 117.12 115.35 1i18 n MET 32 Ca 0.19 -0.03 -0.05 0.00 -1.81 0.00 0.00 57.70 56.00 1i18 n MET 32 Cb 0.36 -0.99 0.08 0.00 -0.71 0.00 0.00 33.22 31.95 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 1.12 -9.53 4.03 3.38 -0.62 -3.34 115.31 110.35 1i18 h LEU 33 Ca 0.00 -0.13 -0.53 0.00 0.09 0.00 0.00 57.88 57.31 1i18 h LEU 33 Cb 0.24 -0.29 0.02 0.00 0.09 0.00 0.00 40.66 40.72 1i18 h LEU 33 CO 0.00 0.94 0.70 -0.62 0.09 0.00 0.00 178.44 179.55 1i18 s ASP 34 N -6.29 6.87 0.00 -0.43 -1.08 -1.25 -3.29 116.67 111.20 1i18 s ASP 34 Ca -0.13 2.27 0.00 0.00 -0.52 0.00 0.00 52.55 54.18 1i18 s ASP 34 Cb 0.16 -2.58 0.00 0.00 -1.46 0.00 0.00 42.92 39.04 1i18 s ASP 34 CO 0.83 -0.62 0.00 0.61 0.52 0.00 0.00 175.17 176.51 1i18 n GLY 35 N 3.45 3.03 3.76 2.66 0.00 -1.26 -5.03 105.19 111.79 1i18 n GLY 35 Ca 0.11 -0.82 -0.38 0.00 0.00 0.00 0.00 46.02 44.92 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 3.99 0.12 0.99 2.96 -1.21 -5.03 118.68 120.51 1i18 s LEU 36 Ca 0.00 2.67 -0.15 0.00 -0.22 0.00 0.00 54.13 56.42 1i18 s LEU 36 Cb 0.00 -4.14 0.03 0.00 0.50 0.00 0.00 46.19 42.58 1i18 s LEU 36 CO 0.00 -1.23 0.38 -1.83 -1.32 0.00 0.00 176.35 172.35 1i18 s GLU 37 N -2.67 1.05 0.59 1.98 -1.05 -1.26 -5.04 118.70 112.30 1i18 s GLU 37 Ca 0.65 -0.73 -0.20 0.00 -0.15 0.00 0.00 54.97 54.55 1i18 s GLU 37 Cb -0.38 0.46 -0.03 0.00 -0.44 0.00 0.00 34.13 33.74 1i18 s GLU 37 CO 0.46 -0.41 1.27 0.95 0.95 0.00 0.00 175.26 178.49 1i18 s THR 38 N -3.81 2.33 0.00 1.83 -4.23 -1.26 -1.47 115.64 109.03 1i18 s THR 38 Ca 0.03 0.22 0.00 0.00 -1.18 0.00 0.00 61.69 60.76 1i18 s THR 38 Cb 0.02 -3.10 0.00 0.00 1.34 0.00 0.00 72.50 70.76 1i18 s THR 38 CO -0.12 -0.03 0.00 0.61 -0.54 0.00 0.00 174.62 174.54 1i18 n GLY 39 N 0.69 2.02 3.79 3.99 0.00 -0.23 -4.90 105.19 110.56 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 -3.18 2.63 -0.55 4.61 0.00 -0.54 -4.60 121.76 120.13 1i18 s ALA 40 Ca 0.00 0.39 -0.16 0.00 0.00 0.00 0.00 51.96 52.19 1i18 s ALA 40 Cb 0.00 -3.25 0.13 0.00 0.00 0.00 0.00 23.12 20.00 1i18 s ALA 40 CO 0.00 -1.04 0.51 -1.54 0.00 0.00 0.00 175.76 173.69 1i18 s SER 41 N -2.89 6.20 -0.02 0.00 1.04 -1.11 -1.50 113.70 115.42 1i18 s SER 41 Ca 0.64 -1.81 -0.24 0.00 0.48 0.00 0.00 55.95 55.01 1i18 s SER 41 Cb -0.17 -2.21 -0.04 0.00 0.10 0.00 0.00 66.02 63.70 1i18 s SER 41 CO 0.41 -0.85 0.74 -0.69 0.98 0.00 0.00 173.24 173.83 1i18 s VAL 42 N 1.56 4.92 -0.27 5.02 1.01 0.16 0.58 120.40 133.39 1i18 s VAL 42 Ca 0.03 1.54 -0.15 0.00 0.00 0.00 0.00 61.98 63.40 1i18 s VAL 42 Cb -0.29 -4.08 -0.03 0.00 0.00 0.00 0.00 36.38 31.97 1i18 s VAL 42 CO 0.03 0.29 0.40 0.00 0.00 0.00 0.00 175.10 175.82 1i18 s ALA 43 N 0.49 3.57 -0.48 5.51 0.00 -0.26 -0.39 121.76 130.19 1i18 s ALA 43 Ca 0.39 -0.78 -0.22 0.00 0.00 0.00 0.00 51.96 51.35 1i18 s ALA 43 Cb -0.19 -2.75 0.03 0.00 0.00 0.00 0.00 23.12 20.22 1i18 s ALA 43 CO 0.20 -0.68 0.77 -1.01 0.00 0.00 0.00 175.76 175.05 1i18 s HIS 44 N 2.12 2.97 -0.84 0.00 3.76 -0.15 -1.90 115.29 121.25 1i18 s HIS 44 Ca 0.16 -0.04 0.00 0.00 -0.15 0.00 0.00 55.06 55.03 1i18 s HIS 44 Cb -0.16 -3.69 0.00 0.00 1.11 0.00 0.00 32.58 29.85 1i18 s HIS 44 CO 0.10 -1.06 0.00 -1.71 -0.85 0.00 0.00 174.74 171.21 1i18 n ASN 45 N 6.73 -3.37 0.00 1.40 2.85 0.86 -1.33 115.26 122.39 1i18 n ASN 45 Ca -0.00 0.20 0.00 0.00 -0.11 0.00 0.00 54.58 54.66 1i18 n ASN 45 Cb 0.47 -2.79 0.00 0.00 1.24 0.00 0.00 39.78 38.70 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 0.07 0.98 3.47 8.20 0.00 -1.24 -5.03 105.19 111.64 1i18 n GLY 46 Ca -0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.51 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 1.05 1.65 0.06 0.00 2.34 0.48 -4.92 118.68 119.33 1i18 s LEU 49 Ca 0.58 -0.82 0.00 0.00 0.06 0.00 0.00 54.13 53.95 1i18 s LEU 49 Cb -0.28 0.79 -0.04 0.00 -0.56 0.00 0.00 46.19 46.10 1i18 s LEU 49 CO 0.29 -0.72 0.20 -0.89 -1.06 0.00 0.00 176.35 174.17 1i18 s THR 50 N -3.91 5.36 -0.35 5.48 2.01 -1.26 0.37 115.64 123.35 1i18 s THR 50 Ca 0.09 -0.40 -0.29 0.00 0.31 0.00 0.00 61.69 61.40 1i18 s THR 50 Cb 0.06 -3.61 0.02 0.00 0.01 0.00 0.00 72.50 68.97 1i18 s THR 50 CO -0.08 0.14 1.09 -0.69 -0.69 0.00 0.00 174.62 174.39 1i18 s VAL 51 N -1.50 4.46 0.14 3.82 1.01 -0.56 -1.78 120.40 125.98 1i18 s VAL 51 Ca 0.35 1.65 -0.11 0.00 0.00 0.00 0.00 61.98 63.87 1i18 s VAL 51 Cb -0.13 -4.45 -0.05 0.00 0.00 0.00 0.00 36.38 31.75 1i18 s VAL 51 CO 0.28 -0.57 1.46 0.71 0.00 0.00 0.00 175.10 176.98 1i18 h THR 52 N 5.82 1.27 -2.33 3.92 1.35 0.57 -0.59 112.91 122.92 1i18 h THR 52 Ca -0.21 -1.60 -0.02 0.00 -0.55 0.00 0.00 66.41 64.03 1i18 h THR 52 Cb 1.06 1.43 -0.17 0.00 -1.73 0.00 0.00 68.15 68.74 1i18 h THR 52 CO 1.05 0.53 0.25 -0.70 -0.25 0.00 0.00 175.52 176.40 1i18 s GLU 53 N -4.34 1.08 -0.17 4.72 2.12 -0.88 -4.81 118.70 116.41 1i18 s GLU 53 Ca -0.11 -0.04 -0.07 0.00 0.36 0.00 0.00 54.97 55.10 1i18 s GLU 53 Cb 0.11 0.50 -0.04 0.00 0.26 0.00 0.00 34.13 34.96 1i18 s GLU 53 CO 0.89 -0.40 0.09 0.42 -0.54 0.00 0.00 175.26 175.71 1i18 s ILE 54 N -2.21 5.02 -0.97 -3.70 1.01 -1.26 0.61 121.20 119.70 1i18 s ILE 54 Ca -0.05 0.04 -0.01 0.00 0.00 0.00 0.00 60.65 60.63 1i18 s ILE 54 Cb -0.00 -3.24 0.31 0.00 0.01 0.00 0.00 42.46 39.53 1i18 s ILE 54 CO -0.00 0.50 1.49 0.59 0.00 0.00 0.00 174.94 177.52 1i18 n ASN 55 N 3.11 6.35 0.00 3.58 3.02 0.16 -4.93 115.26 126.55 1i18 n ASN 55 Ca -0.17 -3.55 0.00 0.00 -0.03 0.00 0.00 54.58 50.83 1i18 n ASN 55 Cb 0.53 -1.10 0.00 0.00 -0.61 0.00 0.00 39.78 38.59 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 0.59 2.61 0.23 7.41 0.00 -1.26 -1.49 105.19 113.28 1i18 n GLY 56 Ca 0.35 -0.28 0.12 0.00 0.00 0.00 0.00 46.02 46.21 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 -3.45 115.58 106.41 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 0.11 0.00 -2.07 0.00 0.00 38.32 36.36 1i18 h ASN 57 CO 0.00 0.11 0.35 -1.00 0.07 0.00 0.00 177.43 176.96 1i18 s HIS 58 N -3.42 2.90 -0.03 4.14 3.76 -0.56 -1.64 115.29 120.43 1i18 s HIS 58 Ca 0.03 1.48 -0.01 0.00 -0.15 0.00 0.00 55.06 56.41 1i18 s HIS 58 Cb 0.08 -2.95 0.03 0.00 1.11 0.00 0.00 32.58 30.85 1i18 s HIS 58 CO 0.63 -1.46 0.05 0.08 -0.85 0.00 0.00 174.74 173.19 1i18 s VAL 59 N -2.98 -0.08 -0.21 -0.90 1.01 0.02 0.35 120.40 117.61 1i18 s VAL 59 Ca 0.59 0.31 -0.14 0.00 0.00 0.00 0.00 61.98 62.74 1i18 s VAL 59 Cb -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 36.38 36.07 1i18 s VAL 59 CO 0.55 0.13 0.32 -0.94 0.00 0.00 0.00 175.10 175.16 1i18 s SER 60 N 1.57 6.35 0.20 3.32 1.04 0.20 -1.33 113.70 125.05 1i18 s SER 60 Ca -0.03 0.41 0.11 0.00 0.48 0.00 0.00 55.95 56.92 1i18 s SER 60 Cb -0.13 -2.19 -0.04 0.00 0.10 0.00 0.00 66.02 63.76 1i18 s SER 60 CO -0.03 -0.02 -0.19 0.72 0.98 0.00 0.00 173.24 174.70 1i18 s PHE 61 N 1.14 2.39 0.34 5.02 -0.71 0.30 0.12 117.98 126.57 1i18 s PHE 61 Ca 0.16 -0.32 -0.10 0.00 -1.04 0.00 0.00 56.93 55.62 1i18 s PHE 61 Cb -0.14 -1.16 -0.07 0.00 -1.21 0.00 0.00 43.02 40.44 1i18 s PHE 61 CO 0.06 0.54 0.69 0.16 -1.34 0.00 0.00 175.22 175.33 1i18 s ASP 62 N -2.86 6.59 -0.28 1.98 -4.77 -0.73 -1.02 116.67 115.58 1i18 s ASP 62 Ca 0.23 1.06 -0.05 0.00 -3.30 0.00 0.00 52.55 50.50 1i18 s ASP 62 Cb -0.08 -2.29 0.15 0.00 -1.09 0.00 0.00 42.92 39.62 1i18 s ASP 62 CO 0.12 -0.27 0.57 -0.76 0.70 0.00 0.00 175.17 175.53 1i18 s LEU 63 N -3.42 -1.13 0.35 2.11 1.02 0.10 -4.62 118.68 113.09 1i18 s LEU 63 Ca 0.50 1.03 -0.27 0.00 0.02 0.00 0.00 54.13 55.41 1i18 s LEU 63 Cb -0.10 1.98 -0.09 0.00 0.02 0.00 0.00 46.19 48.00 1i18 s LEU 63 CO 0.26 -0.25 1.15 -0.32 0.02 0.00 0.00 176.35 177.21 1i18 s MET 64 N 2.80 4.31 0.09 1.70 -2.45 -1.26 -1.37 119.30 123.12 1i18 s MET 64 Ca 0.09 1.84 -0.23 0.00 -1.25 0.00 0.00 55.69 56.13 1i18 s MET 64 Cb -0.14 -2.89 -0.15 0.00 1.25 0.00 0.00 34.83 32.90 1i18 s MET 64 CO -0.19 -0.09 1.74 -0.22 1.05 0.00 0.00 175.02 177.31 1i18 h LYS 65 N 3.13 -0.00 -0.65 4.11 3.64 -1.90 0.82 116.57 125.71 1i18 h LYS 65 Ca -0.48 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 58.81 1i18 h LYS 65 Cb 1.22 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 33.02 1i18 h LYS 65 CO 0.64 -0.00 0.07 1.49 -2.27 0.00 0.00 179.45 179.38 1i18 h GLU 66 N -0.00 1.11 -0.94 1.90 4.81 -1.99 -0.09 114.58 119.38 1i18 h GLU 66 Ca 0.00 -0.32 -0.01 0.00 -0.13 0.00 0.00 59.36 58.90 1i18 h GLU 66 Cb 0.00 -0.12 -0.04 0.00 0.63 0.00 0.00 28.75 29.22 1i18 h GLU 66 CO -0.00 1.04 0.55 1.15 -0.73 0.00 0.00 179.01 181.01 1i18 h THR 67 N 1.03 1.26 -0.71 0.32 2.02 -1.86 0.32 112.91 115.30 1i18 h THR 67 Ca 0.19 -0.59 0.01 0.00 0.77 0.00 0.00 66.41 66.79 1i18 h THR 67 Cb 0.49 -0.04 -0.04 0.00 -1.74 0.00 0.00 68.15 66.82 1i18 h THR 67 CO 0.02 0.28 0.47 0.25 0.37 0.00 0.00 175.52 176.91 1i18 h LEU 68 N 1.30 0.81 -0.53 2.58 5.85 0.15 0.33 115.31 125.80 1i18 h LEU 68 Ca 0.33 -0.02 -0.12 0.00 0.84 0.00 0.00 57.88 58.91 1i18 h LEU 68 Cb -0.03 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 40.78 1i18 h LEU 68 CO -0.06 0.58 -0.16 0.03 -0.34 0.00 0.00 178.44 178.50 1i18 h ARG 69 N 0.96 1.03 -0.49 1.25 2.47 -0.19 -2.63 114.38 116.77 1i18 h ARG 69 Ca 0.26 -0.41 -0.13 0.00 -1.26 0.00 0.00 59.98 58.44 1i18 h ARG 69 Cb -0.11 -0.05 -0.01 0.00 -1.65 0.00 0.00 29.97 28.15 1i18 h ARG 69 CO -0.06 1.10 -0.22 0.97 0.56 0.00 0.00 179.97 182.32 1i18 h ILE 70 N 0.90 1.27 -3.02 2.04 2.10 0.40 -3.44 117.51 117.76 1i18 h ILE 70 Ca 0.13 -1.39 -0.12 0.00 1.08 0.00 0.00 64.86 64.56 1i18 h ILE 70 Cb 0.73 1.12 0.04 0.00 -1.09 0.00 0.00 36.82 37.62 1i18 h ILE 70 CO 0.06 0.48 0.09 0.35 -1.08 0.00 0.00 178.15 178.04 1i18 n THR 71 N -4.11 0.00 -1.01 2.19 -2.24 0.11 -4.96 114.28 104.25 1i18 n THR 71 Ca 0.00 -0.34 0.01 0.00 -2.27 0.00 0.00 64.05 61.45 1i18 n THR 71 Cb 0.46 -1.63 0.33 0.00 -2.10 0.00 0.00 70.33 67.39 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 -3.14 4.93 -0.11 3.42 5.15 -1.26 -4.34 115.26 119.90 1i18 n ASN 72 Ca 0.05 -3.13 -0.13 0.00 -0.60 0.00 0.00 54.58 50.77 1i18 n ASN 72 Cb 0.16 -0.70 -0.02 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 2.93 1.00 -1.20 1.20 3.38 -1.87 -2.83 115.31 117.92 1i18 h LEU 73 Ca 0.14 -0.47 0.18 0.00 0.09 0.00 0.00 57.88 57.81 1i18 h LEU 73 Cb 2.08 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 42.52 1i18 h LEU 73 CO 0.57 1.27 0.91 1.23 0.09 0.00 0.00 178.44 182.52 1i18 h GLY 74 N 0.76 0.00 2.00 0.83 0.00 -1.66 0.34 103.07 105.34 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 -3.94 0.19 2.03 -1.80 -3.45 116.42 109.45 1i18 h ASP 75 Ca 0.29 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 56.05 1i18 h ASP 75 Cb 2.10 0.00 0.11 0.00 -0.83 0.00 0.00 39.33 40.71 1i18 h ASP 75 CO -0.00 0.00 0.77 0.18 -1.03 0.00 0.00 179.24 179.16 1i18 n LEU 76 N -2.96 4.89 -3.82 0.15 4.77 0.12 -5.01 117.00 115.14 1i18 n LEU 76 Ca 0.01 1.21 -0.12 0.00 -0.03 0.00 0.00 56.01 57.08 1i18 n LEU 76 Cb 0.29 -1.62 -0.13 0.00 -2.33 0.00 0.00 43.42 39.63 1i18 n LEU 76 CO 0.26 0.14 -0.22 -0.54 -1.33 0.00 0.00 177.39 175.70 1i18 s LYS 77 N -2.17 0.15 0.71 3.23 1.02 -1.26 -5.12 119.74 116.29 1i18 s LYS 77 Ca 0.54 0.20 -0.16 0.00 0.02 0.00 0.00 55.97 56.57 1i18 s LYS 77 Cb -0.47 0.05 0.02 0.00 -0.52 0.00 0.00 37.83 36.91 1i18 s LYS 77 CO 0.63 -0.03 1.26 0.08 -0.92 0.00 0.00 175.35 176.37 1i18 s VAL 78 N 0.18 2.04 0.00 3.17 1.01 -1.26 -1.85 120.40 123.69 1i18 s VAL 78 Ca -0.01 0.02 0.00 0.00 0.00 0.00 0.00 61.98 61.99 1i18 s VAL 78 Cb -0.02 -2.79 0.00 0.00 0.00 0.00 0.00 36.38 33.57 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 0.75 2.40 3.98 4.51 0.00 -0.38 -4.98 105.19 111.45 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 -2.20 5.76 0.36 1.61 -1.08 -0.77 -4.87 116.67 115.47 1i18 s ASP 80 Ca 0.00 -0.01 0.08 0.00 -0.52 0.00 0.00 52.55 52.11 1i18 s ASP 80 Cb 0.00 -1.21 -0.05 0.00 -1.46 0.00 0.00 42.92 40.20 1i18 s ASP 80 CO 0.00 -0.70 0.05 0.26 0.52 0.00 0.00 175.17 175.30 1i18 s TRP 81 N -2.44 2.57 0.15 -5.34 0.52 -1.26 -0.08 118.94 113.06 1i18 s TRP 81 Ca 0.50 -0.47 0.06 0.00 0.02 0.00 0.00 56.10 56.20 1i18 s TRP 81 Cb -0.10 -1.60 -0.04 0.00 -1.15 0.00 0.00 33.47 30.58 1i18 s TRP 81 CO 0.35 0.41 -0.12 0.54 0.02 0.00 0.00 176.95 178.15 1i18 s VAL 82 N -2.53 1.33 -0.55 4.03 0.11 0.30 -4.88 120.40 118.21 1i18 s VAL 82 Ca 0.36 -1.99 -0.28 0.00 -2.93 0.00 0.00 61.98 57.14 1i18 s VAL 82 Cb 0.01 -1.79 0.03 0.00 -1.53 0.00 0.00 36.38 33.10 1i18 s VAL 82 CO 0.20 -0.62 1.18 0.20 -3.33 0.00 0.00 175.10 172.73 1i18 s ASN 83 N -2.98 6.51 -0.09 3.54 0.02 -1.26 0.36 114.94 121.03 1i18 s ASN 83 Ca 0.15 0.23 -0.01 0.00 -1.02 0.00 0.00 52.86 52.22 1i18 s ASN 83 Cb -0.00 -2.55 -0.03 0.00 0.02 0.00 0.00 41.25 38.68 1i18 s ASN 83 CO 0.03 -1.41 -0.04 0.68 0.02 0.00 0.00 177.10 176.38 1i18 s VAL 84 N 4.79 3.97 0.01 1.60 -7.23 0.19 0.30 120.40 124.02 1i18 s VAL 84 Ca 0.45 -0.37 -0.01 0.00 -1.81 0.00 0.00 61.98 60.24 1i18 s VAL 84 Cb -0.07 -2.66 -0.01 0.00 0.56 0.00 0.00 36.38 34.20 1i18 s VAL 84 CO 0.28 0.58 0.01 -0.70 -0.31 0.00 0.00 175.10 174.96 1i18 s GLU 85 N -0.62 0.24 -0.03 4.82 2.12 -0.80 -2.39 118.70 122.04 1i18 s GLU 85 Ca 0.10 -0.35 -0.27 0.00 0.36 0.00 0.00 54.97 54.80 1i18 s GLU 85 Cb -0.12 0.09 -0.03 0.00 0.26 0.00 0.00 34.13 34.33 1i18 s GLU 85 CO 0.02 -0.04 0.84 0.50 -0.54 0.00 0.00 175.26 176.04 1i18 s ARG 86 N -0.94 4.50 0.06 4.30 3.52 -1.26 -1.10 118.95 128.04 1i18 s ARG 86 Ca -0.10 1.16 0.09 0.00 -0.13 0.00 0.00 55.73 56.74 1i18 s ARG 86 Cb -0.06 -3.45 -0.03 0.00 -1.56 0.00 0.00 34.95 29.84 1i18 s ARG 86 CO -0.00 0.01 -0.22 0.00 -0.81 0.00 0.00 175.30 174.27 1i18 s ALA 87 N 0.90 2.46 -0.03 6.12 0.00 0.20 -4.91 121.76 126.50 1i18 s ALA 87 Ca 0.45 -1.28 0.06 0.00 0.00 0.00 0.00 51.96 51.19 1i18 s ALA 87 Cb -0.19 -0.59 -0.01 0.00 0.00 0.00 0.00 23.12 22.32 1i18 s ALA 87 CO 0.23 0.56 -0.21 0.00 0.00 0.00 0.00 175.76 176.34 1i18 s ALA 88 N -0.93 1.77 0.25 0.00 0.00 -1.26 -2.75 121.76 118.84 1i18 s ALA 88 Ca 0.14 -0.89 -0.06 0.00 0.00 0.00 0.00 51.96 51.15 1i18 s ALA 88 Cb -0.10 -0.49 0.26 0.00 0.00 0.00 0.00 23.12 22.79 1i18 s ALA 88 CO 0.05 0.40 1.93 0.87 0.00 0.00 0.00 175.76 179.00 1i18 h LYS 89 N 5.81 1.32 -3.91 0.00 1.57 -1.97 -3.44 116.57 115.95 1i18 h LYS 89 Ca -0.37 -0.08 -0.12 0.00 -1.87 0.00 0.00 60.65 58.20 1i18 h LYS 89 Cb 1.15 -0.30 -0.17 0.00 0.08 0.00 0.00 32.23 32.99 1i18 h LYS 89 CO 0.48 0.88 -0.56 -0.59 -0.57 0.00 0.00 179.45 179.09 1i18 s PHE 90 N -6.10 0.27 -0.07 -1.35 -0.12 -1.26 -5.15 117.98 104.19 1i18 s PHE 90 Ca -0.13 -0.63 0.03 0.00 -0.05 0.00 0.00 56.93 56.14 1i18 s PHE 90 Cb 0.18 -0.19 0.01 0.00 -0.63 0.00 0.00 43.02 42.39 1i18 s PHE 90 CO 0.82 -0.37 -0.15 -1.12 -0.05 0.00 0.00 175.22 174.35 1i18 s SER 91 N -2.31 2.06 0.10 1.98 0.01 -1.26 -5.03 113.70 109.26 1i18 s SER 91 Ca -0.02 -0.36 -0.18 0.00 1.31 0.00 0.00 55.95 56.70 1i18 s SER 91 Cb 0.01 -0.95 -0.06 0.00 0.21 0.00 0.00 66.02 65.22 1i18 s SER 91 CO -0.06 0.06 1.59 -0.78 0.41 0.00 0.00 173.24 174.46 1i18 h ASP 92 N 6.92 0.44 -1.18 2.44 1.82 -2.02 -3.26 116.42 121.58 1i18 h ASP 92 Ca -0.28 -0.24 -0.59 0.00 -0.39 0.00 0.00 57.03 55.53 1i18 h ASP 92 Cb 1.20 -0.12 -0.23 0.00 0.68 0.00 0.00 39.33 40.86 1i18 h ASP 92 CO 0.47 0.57 0.72 -0.62 -1.61 0.00 0.00 179.24 178.77 1i18 n GLU 93 N -4.67 2.46 -0.32 0.28 1.02 -1.26 -4.47 120.64 113.67 1i18 n GLU 93 Ca -0.03 -2.78 -0.04 0.00 -0.02 0.00 0.00 57.16 54.30 1i18 n GLU 93 Cb 0.19 -2.11 0.08 0.00 -0.02 0.00 0.00 31.44 29.58 1i18 n GLU 93 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1i18 h ILE 94 N 1.50 1.24 0.00 -3.67 1.08 -2.00 -3.48 117.51 112.17 1i18 h ILE 94 Ca 0.48 -0.50 0.00 0.00 -0.39 0.00 0.00 64.86 64.46 1i18 h ILE 94 Cb 0.60 -0.01 0.00 0.00 -3.07 0.00 0.00 36.82 34.34 1i18 h ILE 94 CO 1.22 0.24 0.00 0.61 -0.69 0.00 0.00 178.15 179.53 1i18 n GLY 95 N -1.25 1.34 0.76 5.37 0.00 -1.26 -5.09 105.19 105.05 1i18 n GLY 95 Ca 0.09 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.26 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 -2.25 0.00 -0.02 0.00 -1.26 -5.22 105.19 96.43 1i18 n GLY 96 Ca 0.00 -1.53 0.00 0.00 0.00 0.00 0.00 46.02 44.49 1i18 n GLY 96 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74