#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 -0.71 -1.26 -5.07 117.98 112.89 1i18 s PHE 2 Ca 0.00 0.18 0.00 0.00 -1.04 0.00 0.00 56.93 56.07 1i18 s PHE 2 Cb 0.00 0.48 0.00 0.00 -1.21 0.00 0.00 43.02 42.29 1i18 s PHE 2 CO 0.00 -0.04 0.00 0.25 -1.34 0.00 0.00 175.22 174.09 1i18 n THR 3 N 1.55 0.00 -1.80 -4.49 -2.24 -1.26 -4.98 114.28 101.06 1i18 n THR 3 Ca -0.10 0.00 -0.07 0.00 -2.27 0.00 0.00 64.05 61.61 1i18 n THR 3 Cb 0.57 -0.17 -0.02 0.00 -2.10 0.00 0.00 70.33 68.61 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 1.22 0.13 3.77 3.38 0.00 -1.26 -4.86 105.19 107.57 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 -1.96 4.79 0.20 -0.61 1.01 -1.26 -4.92 121.20 118.45 1i18 s ILE 5 Ca 0.00 1.36 -0.20 0.00 0.00 0.00 0.00 60.65 61.82 1i18 s ILE 5 Cb 0.00 -3.98 -0.08 0.00 0.01 0.00 0.00 42.46 38.41 1i18 s ILE 5 CO 0.00 0.44 0.71 -0.69 0.00 0.00 0.00 174.94 175.40 1i18 s VAL 6 N -0.43 4.58 0.27 2.92 1.01 -1.26 -4.97 120.40 122.51 1i18 s VAL 6 Ca 0.33 1.29 0.06 0.00 0.00 0.00 0.00 61.98 63.65 1i18 s VAL 6 Cb -0.19 -3.88 0.01 0.00 0.00 0.00 0.00 36.38 32.32 1i18 s VAL 6 CO 0.20 0.26 1.65 1.56 0.00 0.00 0.00 175.10 178.76 1i18 h GLN 7 N 3.57 0.25 -2.68 2.72 4.20 -1.94 -3.48 115.11 117.74 1i18 h GLN 7 Ca -0.48 -0.13 0.10 0.00 0.06 0.00 0.00 58.65 58.20 1i18 h GLN 7 Cb 1.20 0.01 -0.03 0.00 0.30 0.00 0.00 27.48 28.95 1i18 h GLN 7 CO 0.65 0.67 0.45 0.20 -0.67 0.00 0.00 178.83 180.14 1i18 s GLY 8 N -4.25 0.14 0.38 3.46 0.00 -0.80 -5.01 107.32 101.25 1i18 s GLY 8 Ca -0.04 -0.41 0.08 0.00 0.00 0.00 0.00 44.72 44.34 1i18 s GLY 8 CO 0.78 1.10 0.07 -0.51 0.00 0.00 0.00 173.10 174.54 1i18 s THR 9 N -2.44 2.35 0.03 0.90 -4.23 -1.26 0.55 115.64 111.53 1i18 s THR 9 Ca 0.18 -1.89 0.01 0.00 -1.18 0.00 0.00 61.69 58.81 1i18 s THR 9 Cb -0.03 -2.91 -0.02 0.00 1.34 0.00 0.00 72.50 70.87 1i18 s THR 9 CO 0.07 -0.08 -0.05 0.00 -0.54 0.00 0.00 174.62 174.02 1i18 s ALA 10 N -2.60 0.36 -0.28 3.99 0.00 0.14 -4.21 121.76 119.16 1i18 s ALA 10 Ca 0.37 -0.60 -0.06 0.00 0.00 0.00 0.00 51.96 51.66 1i18 s ALA 10 Cb 0.04 0.07 0.00 0.00 0.00 0.00 0.00 23.12 23.23 1i18 s ALA 10 CO 0.20 -0.06 0.06 0.21 0.00 0.00 0.00 175.76 176.17 1i18 s LYS 11 N -1.30 3.16 0.15 0.00 2.20 -0.95 0.76 119.74 123.76 1i18 s LYS 11 Ca -0.10 -0.80 -0.32 0.00 -0.36 0.00 0.00 55.97 54.38 1i18 s LYS 11 Cb -0.09 -3.31 -0.12 0.00 -1.51 0.00 0.00 37.83 32.81 1i18 s LYS 11 CO -0.00 -0.39 1.76 -0.11 -0.36 0.00 0.00 175.35 176.25 1i18 n LEU 12 N 4.85 3.83 0.00 5.43 7.94 0.92 0.11 117.00 140.08 1i18 n LEU 12 Ca -0.15 1.03 0.00 0.00 -1.11 0.00 0.00 56.01 55.78 1i18 n LEU 12 Cb 0.49 -1.52 0.00 0.00 0.53 0.00 0.00 43.42 42.91 1i18 n LEU 12 CO 0.31 0.08 -0.37 0.55 -1.11 0.00 0.00 177.39 176.85 1i18 n VAL 13 N 4.26 0.00 -3.79 1.96 3.14 -0.82 -1.02 118.33 122.05 1i18 n VAL 13 Ca 0.17 0.00 -0.13 0.00 -2.96 0.00 0.00 64.34 61.43 1i18 n VAL 13 Cb 0.34 -0.69 -0.10 0.00 -1.06 0.00 0.00 33.84 32.33 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 -2.67 -0.21 -0.16 6.55 0.15 -1.14 -4.83 113.70 111.39 1i18 s SER 14 Ca 0.00 0.31 -0.04 0.00 0.70 0.00 0.00 55.95 56.92 1i18 s SER 14 Cb 0.00 0.44 -0.03 0.00 -1.71 0.00 0.00 66.02 64.72 1i18 s SER 14 CO 0.00 -0.22 -0.02 -0.63 1.20 0.00 0.00 173.24 173.57 1i18 s ILE 15 N -0.46 4.05 -0.32 6.45 1.01 -1.26 -0.98 121.20 129.69 1i18 s ILE 15 Ca -0.06 -0.30 -0.09 0.00 0.00 0.00 0.00 60.65 60.20 1i18 s ILE 15 Cb -0.04 -2.79 0.01 0.00 0.01 0.00 0.00 42.46 39.65 1i18 s ILE 15 CO 0.01 0.49 0.14 -1.81 0.00 0.00 0.00 174.94 173.77 1i18 s ASP 16 N 0.34 5.45 -0.37 3.58 1.01 0.16 -4.98 116.67 121.87 1i18 s ASP 16 Ca -0.03 -0.68 -0.09 0.00 0.71 0.00 0.00 52.55 52.46 1i18 s ASP 16 Cb -0.14 -1.97 0.04 0.00 1.01 0.00 0.00 42.92 41.87 1i18 s ASP 16 CO 0.02 -0.23 0.19 -1.61 0.21 0.00 0.00 175.17 173.75 1i18 s GLU 17 N 1.56 2.70 -0.19 8.23 2.02 -1.26 0.16 118.70 131.93 1i18 s GLU 17 Ca 0.03 -1.20 -0.07 0.00 0.02 0.00 0.00 54.97 53.75 1i18 s GLU 17 Cb -0.18 -3.66 -0.04 0.00 0.10 0.00 0.00 34.13 30.36 1i18 s GLU 17 CO 0.05 -0.75 0.06 0.15 0.02 0.00 0.00 175.26 174.79 1i18 s LYS 18 N 1.48 3.92 0.45 1.61 1.02 0.17 -4.95 119.74 123.43 1i18 s LYS 18 Ca 0.01 -0.37 0.22 0.00 0.02 0.00 0.00 55.97 55.85 1i18 s LYS 18 Cb -0.20 -3.21 1.21 0.00 -0.52 0.00 0.00 37.83 35.11 1i18 s LYS 18 CO 0.04 0.21 1.83 -1.00 -0.92 0.00 0.00 175.35 175.51 1i18 h PRO 19 N 6.90 0.28 -0.27 -1.68 0.13 -2.01 0.59 132.00 135.93 1i18 h PRO 19 Ca -0.36 -0.02 -0.19 0.00 -0.87 0.00 0.00 66.00 64.56 1i18 h PRO 19 Cb 1.17 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.24 1i18 h PRO 19 CO 0.68 0.18 -0.58 -0.91 -0.23 0.00 0.00 178.00 177.15 1i18 h ASN 20 N 0.29 0.97 -5.00 1.44 2.35 -2.03 -3.46 115.58 110.14 1i18 h ASN 20 Ca 0.52 -0.54 -0.10 0.00 -0.55 0.00 0.00 56.30 55.63 1i18 h ASN 20 Cb 1.50 -0.28 -0.20 0.00 0.05 0.00 0.00 38.32 39.40 1i18 h ASN 20 CO -0.17 1.34 -0.12 -0.36 -1.65 0.00 0.00 177.43 176.47 1i18 s PHE 21 N -4.08 -0.33 0.09 1.19 0.08 0.21 -4.93 117.98 110.21 1i18 s PHE 21 Ca -0.11 0.53 -0.11 0.00 0.12 0.00 0.00 56.93 57.36 1i18 s PHE 21 Cb 0.10 0.20 -0.06 0.00 -0.57 0.00 0.00 43.02 42.69 1i18 s PHE 21 CO 0.89 -0.47 0.43 0.50 -0.10 0.00 0.00 175.22 176.48 1i18 s ARG 22 N -1.35 3.81 0.00 0.44 3.52 -1.08 -0.66 118.95 123.64 1i18 s ARG 22 Ca -0.12 0.25 0.04 0.00 -0.13 0.00 0.00 55.73 55.77 1i18 s ARG 22 Cb -0.03 -2.99 -0.01 0.00 -1.56 0.00 0.00 34.95 30.36 1i18 s ARG 22 CO 0.06 0.55 -0.13 0.99 -0.81 0.00 0.00 175.30 175.95 1i18 s THR 23 N -1.40 1.02 0.04 4.11 2.01 0.43 -0.30 115.64 121.54 1i18 s THR 23 Ca 0.34 -0.66 0.06 0.00 0.31 0.00 0.00 61.69 61.73 1i18 s THR 23 Cb -0.14 -0.87 -0.02 0.00 0.01 0.00 0.00 72.50 71.47 1i18 s THR 23 CO 0.18 0.20 -0.17 -1.00 -0.69 0.00 0.00 174.62 173.15 1i18 s HIS 24 N -0.45 1.45 -0.06 4.92 3.76 -0.21 0.40 115.29 125.11 1i18 s HIS 24 Ca 0.04 -0.35 0.04 0.00 -0.15 0.00 0.00 55.06 54.64 1i18 s HIS 24 Cb -0.06 -0.87 -0.00 0.00 1.11 0.00 0.00 32.58 32.76 1i18 s HIS 24 CO -0.00 0.05 -0.19 0.08 -0.85 0.00 0.00 174.74 173.83 1i18 s VAL 25 N -0.78 1.57 0.44 -0.90 1.01 -0.15 0.86 120.40 122.45 1i18 s VAL 25 Ca 0.04 -0.78 0.06 0.00 0.00 0.00 0.00 61.98 61.30 1i18 s VAL 25 Cb -0.08 -1.36 -0.06 0.00 0.00 0.00 0.00 36.38 34.89 1i18 s VAL 25 CO 0.01 0.45 0.05 0.68 0.00 0.00 0.00 175.10 176.30 1i18 s VAL 26 N 0.16 1.87 -0.31 2.92 -7.23 -0.41 -1.95 120.40 115.45 1i18 s VAL 26 Ca -0.08 -1.93 -0.11 0.00 -1.81 0.00 0.00 61.98 58.05 1i18 s VAL 26 Cb -0.14 -2.79 -0.03 0.00 0.56 0.00 0.00 36.38 33.98 1i18 s VAL 26 CO 0.04 0.00 0.19 -0.70 -0.31 0.00 0.00 175.10 174.32 1i18 s GLU 27 N -3.80 3.65 -0.21 4.82 2.12 0.31 -0.88 118.70 124.71 1i18 s GLU 27 Ca 0.30 -0.52 -0.27 0.00 0.36 0.00 0.00 54.97 54.84 1i18 s GLU 27 Cb 0.07 -3.68 -0.00 0.00 0.26 0.00 0.00 34.13 30.78 1i18 s GLU 27 CO 0.16 -0.32 0.95 -1.17 -0.54 0.00 0.00 175.26 174.33 1i18 s LEU 28 N 1.71 4.13 1.33 2.70 2.96 -0.21 -2.24 118.68 129.06 1i18 s LEU 28 Ca 0.06 1.28 -0.22 0.00 -0.22 0.00 0.00 54.13 55.03 1i18 s LEU 28 Cb -0.17 -3.40 0.33 0.00 0.50 0.00 0.00 46.19 43.46 1i18 s LEU 28 CO 0.10 -0.56 1.03 -2.16 -1.32 0.00 0.00 176.35 173.44 1i18 s PRO 29 N 2.79 -2.23 0.21 0.98 0.04 -1.26 -4.46 135.00 131.07 1i18 s PRO 29 Ca 0.41 -0.07 -0.08 0.00 0.04 0.00 0.00 61.00 61.30 1i18 s PRO 29 Cb -0.16 -1.48 0.15 0.00 0.04 0.00 0.00 34.50 33.06 1i18 s PRO 29 CO 0.09 -4.37 1.77 -0.44 0.04 0.00 0.00 177.00 174.09 1i18 h ASP 30 N -3.05 1.11 -0.06 6.66 3.32 -1.95 0.15 116.42 122.59 1i18 h ASP 30 Ca -0.42 -0.18 0.00 0.00 0.02 0.00 0.00 57.03 56.45 1i18 h ASP 30 Cb 1.31 -0.29 0.00 0.00 0.22 0.00 0.00 39.33 40.57 1i18 h ASP 30 CO 0.28 0.99 0.00 0.00 -1.72 0.00 0.00 179.24 178.79 1i18 n HIS 31 N -4.27 0.06 0.18 4.55 1.44 -1.26 -3.53 115.22 112.39 1i18 n HIS 31 Ca 0.07 -0.03 0.03 0.00 -2.01 0.00 0.00 57.72 55.78 1i18 n HIS 31 Cb 0.20 0.00 -0.04 0.00 0.12 0.00 0.00 29.99 30.27 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 0.27 3.03 -0.21 -1.40 2.81 -1.07 -4.53 117.12 116.02 1i18 n MET 32 Ca 0.18 -0.02 -0.09 0.00 -1.81 0.00 0.00 57.70 55.96 1i18 n MET 32 Cb 0.36 -0.94 0.03 0.00 -0.71 0.00 0.00 33.22 31.96 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 1.05 -9.52 4.03 3.38 -0.75 -3.37 115.31 110.12 1i18 h LEU 33 Ca 0.00 -0.30 -0.53 0.00 0.09 0.00 0.00 57.88 57.14 1i18 h LEU 33 Cb 0.21 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 1i18 h LEU 33 CO 0.00 1.10 0.45 -1.81 0.09 0.00 0.00 178.44 178.27 1i18 s ASP 34 N -6.58 7.28 0.00 -0.43 1.01 -1.25 -3.83 116.67 112.86 1i18 s ASP 34 Ca -0.12 1.90 0.00 0.00 0.71 0.00 0.00 52.55 55.04 1i18 s ASP 34 Cb 0.14 -2.58 0.00 0.00 1.01 0.00 0.00 42.92 41.48 1i18 s ASP 34 CO 0.86 -0.27 0.00 0.61 0.21 0.00 0.00 175.17 176.57 1i18 n GLY 35 N 2.65 3.01 3.77 0.21 0.00 -1.26 -5.03 105.19 108.53 1i18 n GLY 35 Ca 0.05 -0.82 -0.37 0.00 0.00 0.00 0.00 46.02 44.88 1i18 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1i18 s LEU 36 N 0.00 4.07 0.21 0.99 0.20 -1.25 -5.04 118.68 117.86 1i18 s LEU 36 Ca 0.00 2.32 -0.11 0.00 0.69 0.00 0.00 54.13 57.03 1i18 s LEU 36 Cb 0.00 -4.18 -0.00 0.00 -0.43 0.00 0.00 46.19 41.58 1i18 s LEU 36 CO 0.00 -0.85 0.39 -1.83 -0.29 0.00 0.00 176.35 173.77 1i18 s GLU 37 N -2.58 1.36 0.56 1.98 -1.05 -1.26 -5.05 118.70 112.67 1i18 s GLU 37 Ca 0.62 -1.20 -0.19 0.00 -0.15 0.00 0.00 54.97 54.04 1i18 s GLU 37 Cb -0.29 0.43 -0.05 0.00 -0.44 0.00 0.00 34.13 33.78 1i18 s GLU 37 CO 0.36 -0.54 1.16 0.95 0.95 0.00 0.00 175.26 178.14 1i18 s THR 38 N -3.99 2.95 0.00 1.83 -4.23 -1.26 -1.77 115.64 109.17 1i18 s THR 38 Ca 0.20 0.59 0.00 0.00 -1.18 0.00 0.00 61.69 61.30 1i18 s THR 38 Cb 0.01 -3.24 0.00 0.00 1.34 0.00 0.00 72.50 70.61 1i18 s THR 38 CO 0.05 -0.13 0.00 0.61 -0.54 0.00 0.00 174.62 174.61 1i18 n GLY 39 N 0.30 1.58 3.84 3.99 0.00 -0.35 -4.90 105.19 109.64 1i18 n GLY 39 Ca 0.12 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 -3.42 2.81 -0.28 4.61 0.00 -0.73 -4.61 121.76 120.15 1i18 s ALA 40 Ca 0.00 0.03 -0.09 0.00 0.00 0.00 0.00 51.96 51.90 1i18 s ALA 40 Cb 0.00 -3.15 -0.02 0.00 0.00 0.00 0.00 23.12 19.95 1i18 s ALA 40 CO 0.00 -1.05 0.13 -1.54 0.00 0.00 0.00 175.76 173.30 1i18 s SER 41 N -3.91 5.49 -0.28 0.00 1.04 -1.09 -0.88 113.70 114.06 1i18 s SER 41 Ca 0.57 -0.33 -0.11 0.00 0.48 0.00 0.00 55.95 56.56 1i18 s SER 41 Cb -0.13 -2.00 -0.05 0.00 0.10 0.00 0.00 66.02 63.94 1i18 s SER 41 CO 0.55 -0.11 0.19 -0.69 0.98 0.00 0.00 173.24 174.15 1i18 s VAL 42 N 1.64 5.31 -0.30 5.02 1.01 0.29 0.56 120.40 133.92 1i18 s VAL 42 Ca 0.06 0.17 -0.27 0.00 0.00 0.00 0.00 61.98 61.94 1i18 s VAL 42 Cb -0.16 -3.53 0.01 0.00 0.00 0.00 0.00 36.38 32.70 1i18 s VAL 42 CO 0.06 0.25 0.94 0.00 0.00 0.00 0.00 175.10 176.35 1i18 s ALA 43 N 1.75 3.54 -0.59 5.51 0.00 -0.60 -1.21 121.76 130.16 1i18 s ALA 43 Ca 0.07 -0.18 -0.23 0.00 0.00 0.00 0.00 51.96 51.62 1i18 s ALA 43 Cb -0.16 -3.49 0.05 0.00 0.00 0.00 0.00 23.12 19.52 1i18 s ALA 43 CO 0.11 -1.29 0.94 -1.01 0.00 0.00 0.00 175.76 174.51 1i18 s HIS 44 N 3.27 2.75 -0.36 0.00 3.76 -0.25 -1.63 115.29 122.83 1i18 s HIS 44 Ca 0.39 -0.25 0.00 0.00 -0.15 0.00 0.00 55.06 55.06 1i18 s HIS 44 Cb -0.13 -4.14 0.00 0.00 1.11 0.00 0.00 32.58 29.42 1i18 s HIS 44 CO 0.13 -1.47 0.00 -1.71 -0.85 0.00 0.00 174.74 170.84 1i18 n ASN 45 N 7.54 -4.65 0.00 1.40 2.85 0.94 -1.90 115.26 121.44 1i18 n ASN 45 Ca -0.01 0.08 0.00 0.00 -0.11 0.00 0.00 54.58 54.55 1i18 n ASN 45 Cb 0.47 -3.08 0.00 0.00 1.24 0.00 0.00 39.78 38.40 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 0.56 0.83 3.43 8.20 0.00 -1.24 -5.00 105.19 111.98 1i18 n GLY 46 Ca -0.03 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.55 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 3.20 2.49 0.15 0.00 2.34 -0.35 -4.87 118.68 121.64 1i18 s LEU 49 Ca 0.61 -1.03 -0.01 0.00 0.06 0.00 0.00 54.13 53.76 1i18 s LEU 49 Cb -0.27 -0.31 -0.04 0.00 -0.56 0.00 0.00 46.19 45.01 1i18 s LEU 49 CO 0.22 -0.36 0.33 -0.89 -1.06 0.00 0.00 176.35 174.58 1i18 s THR 50 N -3.37 5.26 -0.36 5.48 2.01 -1.26 0.10 115.64 123.49 1i18 s THR 50 Ca 0.17 -0.33 -0.28 0.00 0.31 0.00 0.00 61.69 61.56 1i18 s THR 50 Cb 0.03 -3.69 0.02 0.00 0.01 0.00 0.00 72.50 68.87 1i18 s THR 50 CO 0.01 -0.04 1.05 -0.69 -0.69 0.00 0.00 174.62 174.26 1i18 s VAL 51 N -1.72 4.47 0.14 3.82 1.01 -0.06 -2.34 120.40 125.72 1i18 s VAL 51 Ca 0.38 1.50 -0.11 0.00 0.00 0.00 0.00 61.98 63.74 1i18 s VAL 51 Cb -0.12 -4.43 -0.05 0.00 0.00 0.00 0.00 36.38 31.78 1i18 s VAL 51 CO 0.28 -0.60 1.47 0.71 0.00 0.00 0.00 175.10 176.96 1i18 h THR 52 N 5.86 1.27 -2.46 3.92 1.35 0.20 -0.92 112.91 122.13 1i18 h THR 52 Ca -0.22 -1.56 -0.01 0.00 -0.55 0.00 0.00 66.41 64.06 1i18 h THR 52 Cb 1.06 1.39 -0.16 0.00 -1.73 0.00 0.00 68.15 68.72 1i18 h THR 52 CO 1.04 0.52 0.26 -0.70 -0.25 0.00 0.00 175.52 176.39 1i18 s GLU 53 N -4.39 1.10 -0.18 4.72 2.12 -0.88 -4.81 118.70 116.38 1i18 s GLU 53 Ca -0.11 -0.14 -0.07 0.00 0.36 0.00 0.00 54.97 55.01 1i18 s GLU 53 Cb 0.11 0.51 -0.04 0.00 0.26 0.00 0.00 34.13 34.98 1i18 s GLU 53 CO 0.88 -0.43 0.04 0.42 -0.54 0.00 0.00 175.26 175.63 1i18 s ILE 54 N -2.56 4.54 -1.03 -3.70 1.01 -1.26 0.19 121.20 118.39 1i18 s ILE 54 Ca -0.03 -0.12 -0.02 0.00 0.00 0.00 0.00 60.65 60.48 1i18 s ILE 54 Cb -0.01 -3.04 0.32 0.00 0.01 0.00 0.00 42.46 39.74 1i18 s ILE 54 CO -0.03 0.46 1.72 0.59 0.00 0.00 0.00 174.94 177.67 1i18 n ASN 55 N 3.66 7.05 0.00 3.58 3.02 0.13 -4.93 115.26 127.77 1i18 n ASN 55 Ca -0.17 -3.62 0.00 0.00 -0.03 0.00 0.00 54.58 50.76 1i18 n ASN 55 Cb 0.52 -1.18 0.00 0.00 -0.61 0.00 0.00 39.78 38.51 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 0.29 2.87 0.27 7.41 0.00 -1.26 -1.58 105.19 113.18 1i18 n GLY 56 Ca 0.41 -0.28 0.16 0.00 0.00 0.00 0.00 46.02 46.31 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 -4.35 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 0.09 0.00 -2.07 0.00 0.00 38.32 36.34 1i18 h ASN 57 CO 0.00 0.01 0.38 -1.00 0.07 0.00 0.00 177.43 176.89 1i18 s HIS 58 N -3.60 3.21 -0.03 4.14 3.76 -0.62 -1.04 115.29 121.12 1i18 s HIS 58 Ca 0.02 1.30 -0.01 0.00 -0.15 0.00 0.00 55.06 56.22 1i18 s HIS 58 Cb 0.08 -2.90 0.03 0.00 1.11 0.00 0.00 32.58 30.90 1i18 s HIS 58 CO 0.57 -1.19 0.04 0.08 -0.85 0.00 0.00 174.74 173.39 1i18 s VAL 59 N -3.13 -0.08 -0.24 -0.90 1.01 -0.06 0.18 120.40 117.18 1i18 s VAL 59 Ca 0.58 0.31 -0.13 0.00 0.00 0.00 0.00 61.98 62.74 1i18 s VAL 59 Cb -0.13 -0.11 -0.04 0.00 0.00 0.00 0.00 36.38 36.09 1i18 s VAL 59 CO 0.54 0.13 0.27 -0.44 0.00 0.00 0.00 175.10 175.61 1i18 s SER 60 N 1.57 6.21 0.27 3.32 0.01 0.13 -1.29 113.70 123.93 1i18 s SER 60 Ca -0.03 0.23 0.11 0.00 1.31 0.00 0.00 55.95 57.58 1i18 s SER 60 Cb -0.13 -2.16 -0.05 0.00 0.21 0.00 0.00 66.02 63.89 1i18 s SER 60 CO -0.03 -0.04 -0.16 0.72 0.41 0.00 0.00 173.24 174.14 1i18 s PHE 61 N 1.46 2.39 0.30 2.43 -0.12 0.25 0.89 117.98 125.58 1i18 s PHE 61 Ca 0.12 -0.30 -0.03 0.00 -0.05 0.00 0.00 56.93 56.67 1i18 s PHE 61 Cb -0.15 -1.05 -0.04 0.00 -0.63 0.00 0.00 43.02 41.15 1i18 s PHE 61 CO 0.08 0.69 0.54 0.16 -0.05 0.00 0.00 175.22 176.63 1i18 s ASP 62 N -3.50 6.38 -0.29 1.98 -4.77 -0.99 -1.05 116.67 114.43 1i18 s ASP 62 Ca 0.30 0.59 0.03 0.00 -3.30 0.00 0.00 52.55 50.18 1i18 s ASP 62 Cb -0.05 -2.09 0.20 0.00 -1.09 0.00 0.00 42.92 39.88 1i18 s ASP 62 CO 0.16 -0.22 0.63 -0.76 0.70 0.00 0.00 175.17 175.68 1i18 s LEU 63 N -3.81 -1.50 0.34 2.11 1.43 0.59 -4.67 118.68 113.17 1i18 s LEU 63 Ca 0.42 0.30 -0.29 0.00 -1.03 0.00 0.00 54.13 53.53 1i18 s LEU 63 Cb -0.10 2.00 -0.11 0.00 0.03 0.00 0.00 46.19 48.01 1i18 s LEU 63 CO 0.32 -0.27 1.55 0.80 0.23 0.00 0.00 176.35 178.98 1i18 n MET 64 N 5.40 2.73 -0.13 1.70 0.00 -1.26 -2.64 117.12 122.91 1i18 n MET 64 Ca 0.04 0.96 -0.08 0.00 -0.00 0.00 0.00 57.70 58.62 1i18 n MET 64 Cb 0.54 -2.73 0.00 0.00 0.00 0.00 0.00 33.22 31.03 1i18 n MET 64 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 175.97 175.75 1i18 h LYS 65 N 3.84 0.54 -0.61 2.12 3.64 -1.91 0.90 116.57 125.09 1i18 h LYS 65 Ca -0.49 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 58.76 1i18 h LYS 65 Cb 1.23 -0.12 -0.02 0.00 -0.41 0.00 0.00 32.23 32.91 1i18 h LYS 65 CO 0.71 0.36 0.01 1.49 -2.27 0.00 0.00 179.45 179.75 1i18 h GLU 66 N 0.56 1.08 -1.01 1.90 4.57 -1.99 -0.79 114.58 118.89 1i18 h GLU 66 Ca 0.15 -0.34 0.01 0.00 -1.18 0.00 0.00 59.36 58.00 1i18 h GLU 66 Cb -0.06 -0.10 -0.05 0.00 -0.16 0.00 0.00 28.75 28.38 1i18 h GLU 66 CO -0.03 1.05 0.67 1.15 -1.18 0.00 0.00 179.01 180.67 1i18 h THR 67 N 0.99 1.25 -0.66 0.32 2.02 -1.78 0.11 112.91 115.17 1i18 h THR 67 Ca 0.17 -0.47 0.01 0.00 0.77 0.00 0.00 66.41 66.89 1i18 h THR 67 Cb 0.56 -0.23 -0.03 0.00 -1.74 0.00 0.00 68.15 66.71 1i18 h THR 67 CO 0.03 0.25 0.44 0.25 0.37 0.00 0.00 175.52 176.86 1i18 h LEU 68 N 1.36 0.76 -0.43 2.58 5.85 0.18 0.16 115.31 125.77 1i18 h LEU 68 Ca 0.37 -0.02 -0.16 0.00 0.84 0.00 0.00 57.88 58.91 1i18 h LEU 68 Cb -0.15 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 40.68 1i18 h LEU 68 CO -0.08 0.55 -0.42 -0.09 -0.34 0.00 0.00 178.44 178.06 1i18 h ARG 69 N 0.90 0.85 -0.52 1.25 2.43 -0.51 -2.21 114.38 116.58 1i18 h ARG 69 Ca 0.24 -0.46 -0.05 0.00 -0.81 0.00 0.00 59.98 58.90 1i18 h ARG 69 Cb -0.10 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.45 1i18 h ARG 69 CO -0.05 1.10 0.11 0.97 -1.51 0.00 0.00 179.97 180.59 1i18 h ILE 70 N 0.69 1.24 -3.16 1.20 2.10 -0.22 -3.43 117.51 115.94 1i18 h ILE 70 Ca 0.05 -0.88 -0.22 0.00 1.08 0.00 0.00 64.86 64.89 1i18 h ILE 70 Cb 1.00 0.83 0.08 0.00 -1.09 0.00 0.00 36.82 37.64 1i18 h ILE 70 CO 0.10 0.32 0.19 0.35 -1.08 0.00 0.00 178.15 178.02 1i18 n THR 71 N -4.43 0.00 -0.93 2.19 -2.24 -0.01 -4.95 114.28 103.91 1i18 n THR 71 Ca 0.02 -0.54 0.00 0.00 -2.27 0.00 0.00 64.05 61.26 1i18 n THR 71 Cb 0.24 -1.66 0.35 0.00 -2.10 0.00 0.00 70.33 67.16 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 -3.35 5.24 -0.11 3.42 5.15 -1.26 -4.29 115.26 120.05 1i18 n ASN 72 Ca 0.08 -3.06 -0.14 0.00 -0.60 0.00 0.00 54.58 50.86 1i18 n ASN 72 Cb 0.29 -0.72 -0.03 0.00 -0.53 0.00 0.00 39.78 38.80 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 3.27 1.01 -1.50 1.20 3.38 -1.88 -2.96 115.31 117.83 1i18 h LEU 73 Ca 0.14 -0.48 0.05 0.00 0.09 0.00 0.00 57.88 57.68 1i18 h LEU 73 Cb 2.16 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.62 1i18 h LEU 73 CO 0.62 1.28 0.57 1.23 0.09 0.00 0.00 178.44 182.24 1i18 h GLY 74 N 0.75 0.00 2.00 0.83 0.00 -1.58 0.35 103.07 105.42 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 -3.97 0.19 2.03 -1.82 -3.44 116.42 109.41 1i18 h ASP 75 Ca 0.08 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.85 1i18 h ASP 75 Cb 1.23 0.00 0.11 0.00 -0.83 0.00 0.00 39.33 39.84 1i18 h ASP 75 CO -0.00 0.00 0.69 -0.76 -1.03 0.00 0.00 179.24 178.14 1i18 s LEU 76 N -5.05 4.17 -0.02 0.15 1.43 0.11 -5.03 118.68 114.45 1i18 s LEU 76 Ca 0.01 2.86 -0.02 0.00 -1.03 0.00 0.00 54.13 55.95 1i18 s LEU 76 Cb 0.09 -3.89 0.00 0.00 0.03 0.00 0.00 46.19 42.43 1i18 s LEU 76 CO 0.38 -1.04 0.05 -0.54 0.23 0.00 0.00 176.35 175.43 1i18 s LYS 77 N -2.34 0.10 0.69 1.70 1.02 -1.26 -5.11 119.74 114.54 1i18 s LYS 77 Ca 0.59 0.00 -0.17 0.00 0.02 0.00 0.00 55.97 56.41 1i18 s LYS 77 Cb -0.43 0.04 0.01 0.00 -0.52 0.00 0.00 37.83 36.94 1i18 s LYS 77 CO 0.55 -0.01 1.24 0.28 -0.92 0.00 0.00 175.35 176.49 1i18 n VAL 78 N 2.88 4.04 0.00 3.17 0.31 -1.26 -1.72 118.33 125.75 1i18 n VAL 78 Ca -0.13 -0.42 0.00 0.00 -0.01 0.00 0.00 64.34 63.78 1i18 n VAL 78 Cb 0.59 -1.38 0.00 0.00 -0.91 0.00 0.00 33.84 32.14 1i18 n VAL 78 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1i18 n GLY 79 N 0.85 2.32 3.96 2.92 0.00 -0.19 -4.98 105.19 110.07 1i18 n GLY 79 Ca 0.15 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.43 6.11 0.16 1.61 -1.08 -0.70 -4.85 116.67 115.49 1i18 s ASP 80 Ca 0.00 0.20 0.08 0.00 -0.52 0.00 0.00 52.55 52.31 1i18 s ASP 80 Cb 0.00 -1.70 -0.04 0.00 -1.46 0.00 0.00 42.92 39.72 1i18 s ASP 80 CO 0.00 -0.38 -0.07 0.26 0.52 0.00 0.00 175.17 175.49 1i18 s TRP 81 N -2.28 2.71 0.13 -5.34 0.52 -1.26 -0.06 118.94 113.36 1i18 s TRP 81 Ca 0.42 -0.19 0.11 0.00 0.02 0.00 0.00 56.10 56.46 1i18 s TRP 81 Cb -0.10 -1.34 -0.04 0.00 -1.15 0.00 0.00 33.47 30.84 1i18 s TRP 81 CO 0.34 0.49 -0.27 0.54 0.02 0.00 0.00 176.95 178.07 1i18 s VAL 82 N -1.59 2.26 -0.54 4.03 0.11 0.23 -4.87 120.40 120.03 1i18 s VAL 82 Ca 0.25 -1.74 -0.27 0.00 -2.93 0.00 0.00 61.98 57.29 1i18 s VAL 82 Cb -0.09 -2.00 -0.02 0.00 -1.53 0.00 0.00 36.38 32.74 1i18 s VAL 82 CO 0.16 0.10 1.83 0.20 -3.33 0.00 0.00 175.10 174.06 1i18 s ASN 83 N -2.02 5.44 -0.11 3.54 0.02 -1.26 0.28 114.94 120.82 1i18 s ASN 83 Ca 0.14 0.57 -0.04 0.00 -1.02 0.00 0.00 52.86 52.51 1i18 s ASN 83 Cb -0.10 -2.53 -0.04 0.00 0.02 0.00 0.00 41.25 38.60 1i18 s ASN 83 CO 0.06 -2.20 0.05 0.68 0.02 0.00 0.00 177.10 175.71 1i18 s VAL 84 N 8.47 4.70 -0.01 1.60 -7.23 0.19 0.32 120.40 128.44 1i18 s VAL 84 Ca 0.70 -0.09 0.02 0.00 -1.81 0.00 0.00 61.98 60.79 1i18 s VAL 84 Cb -0.15 -3.02 0.00 0.00 0.56 0.00 0.00 36.38 33.77 1i18 s VAL 84 CO 0.24 0.58 -0.05 -0.70 -0.31 0.00 0.00 175.10 174.86 1i18 s GLU 85 N -0.67 0.47 0.15 4.82 2.12 -0.65 -1.90 118.70 123.04 1i18 s GLU 85 Ca 0.11 -0.17 -0.31 0.00 0.36 0.00 0.00 54.97 54.96 1i18 s GLU 85 Cb -0.12 -0.46 -0.11 0.00 0.26 0.00 0.00 34.13 33.70 1i18 s GLU 85 CO 0.02 0.08 1.74 0.50 -0.54 0.00 0.00 175.26 177.07 1i18 s ARG 86 N 0.04 4.15 0.11 4.30 3.52 -1.26 -1.55 118.95 128.26 1i18 s ARG 86 Ca 0.00 2.54 0.06 0.00 -0.13 0.00 0.00 55.73 58.20 1i18 s ARG 86 Cb -0.04 -3.36 -0.04 0.00 -1.56 0.00 0.00 34.95 29.96 1i18 s ARG 86 CO -0.00 -0.77 -0.15 0.00 -0.81 0.00 0.00 175.30 173.57 1i18 s ALA 87 N 1.99 1.47 0.06 6.12 0.00 0.19 -4.83 121.76 126.75 1i18 s ALA 87 Ca 0.77 -1.24 -0.05 0.00 0.00 0.00 0.00 51.96 51.44 1i18 s ALA 87 Cb -0.46 -0.09 -0.02 0.00 0.00 0.00 0.00 23.12 22.54 1i18 s ALA 87 CO 0.34 0.13 0.07 0.00 0.00 0.00 0.00 175.76 176.30 1i18 s ALA 88 N -1.91 0.11 0.20 0.00 0.00 -1.26 -2.69 121.76 116.21 1i18 s ALA 88 Ca 0.07 -0.82 -0.08 0.00 0.00 0.00 0.00 51.96 51.13 1i18 s ALA 88 Cb -0.06 0.32 0.12 0.00 0.00 0.00 0.00 23.12 23.50 1i18 s ALA 88 CO 0.03 -0.39 1.72 0.87 0.00 0.00 0.00 175.76 177.99 1i18 h LYS 89 N 3.25 1.15 -3.08 0.00 1.57 -1.96 -3.46 116.57 114.03 1i18 h LYS 89 Ca -0.33 -0.27 -0.01 0.00 -1.87 0.00 0.00 60.65 58.16 1i18 h LYS 89 Cb 1.17 -0.15 -0.11 0.00 0.08 0.00 0.00 32.23 33.22 1i18 h LYS 89 CO 0.58 1.00 0.16 -0.59 -0.57 0.00 0.00 179.45 180.03 1i18 s PHE 90 N -5.33 -0.42 -0.04 -1.35 -0.71 -1.26 -5.16 117.98 103.70 1i18 s PHE 90 Ca -0.12 0.16 0.03 0.00 -1.04 0.00 0.00 56.93 55.96 1i18 s PHE 90 Cb 0.15 0.52 0.01 0.00 -1.21 0.00 0.00 43.02 42.49 1i18 s PHE 90 CO 0.85 -0.88 -0.11 -1.12 -1.34 0.00 0.00 175.22 172.62 1i18 s SER 91 N -2.79 1.58 0.35 1.98 0.01 -1.26 -5.01 113.70 108.56 1i18 s SER 91 Ca 0.03 -0.26 0.02 0.00 1.31 0.00 0.00 55.95 57.05 1i18 s SER 91 Cb -0.01 -0.56 0.62 0.00 0.21 0.00 0.00 66.02 66.28 1i18 s SER 91 CO -0.10 0.06 2.00 0.44 0.41 0.00 0.00 173.24 176.06 1i18 h ASP 92 N 6.62 0.74 -5.98 2.44 3.32 -2.04 -3.46 116.42 118.06 1i18 h ASP 92 Ca -0.33 -0.02 -0.38 0.00 0.02 0.00 0.00 57.03 56.32 1i18 h ASP 92 Cb 1.18 -0.18 0.10 0.00 0.22 0.00 0.00 39.33 40.64 1i18 h ASP 92 CO 0.48 0.54 -0.88 -0.62 -1.72 0.00 0.00 179.24 177.04 1i18 n GLU 93 N -4.43 -2.91 -0.36 3.56 1.02 -1.26 -4.86 120.64 111.40 1i18 n GLU 93 Ca 0.06 0.62 -0.03 0.00 -0.02 0.00 0.00 57.16 57.80 1i18 n GLU 93 Cb 0.05 -4.95 0.10 0.00 -0.02 0.00 0.00 31.44 26.61 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 -1.69 1.25 0.00 -3.67 1.08 -2.02 -3.45 117.51 109.02 1i18 h ILE 94 Ca -0.63 -0.45 0.00 0.00 -0.39 0.00 0.00 64.86 63.39 1i18 h ILE 94 Cb 1.35 -0.16 0.00 0.00 -3.07 0.00 0.00 36.82 34.93 1i18 h ILE 94 CO 0.50 0.24 0.00 0.61 -0.69 0.00 0.00 178.15 178.81 1i18 n GLY 95 N -1.36 0.89 3.55 5.37 0.00 -1.26 -4.67 105.19 107.71 1i18 n GLY 95 Ca 0.11 0.58 -0.18 0.00 0.00 0.00 0.00 46.02 46.54 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 1.93 0.09 -0.02 0.00 -1.26 -5.32 105.19 100.61 1i18 n GLY 96 Ca 0.00 -2.21 0.16 0.00 0.00 0.00 0.00 46.02 43.96 1i18 n GLY 96 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74