#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 -0.51 0.00 2.03 -0.71 -1.26 -5.06 117.98 112.47 1i18 s PHE 2 Ca 0.00 1.06 0.00 0.00 -1.04 0.00 0.00 56.93 56.95 1i18 s PHE 2 Cb 0.00 0.34 0.00 0.00 -1.21 0.00 0.00 43.02 42.15 1i18 s PHE 2 CO 0.00 -0.25 0.00 0.25 -1.34 0.00 0.00 175.22 173.88 1i18 n THR 3 N 3.34 0.00 -1.75 -4.49 -2.24 -1.26 -4.97 114.28 102.90 1i18 n THR 3 Ca -0.17 0.00 -0.06 0.00 -2.27 0.00 0.00 64.05 61.55 1i18 n THR 3 Cb 0.57 -0.53 -0.02 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 1.99 0.10 3.81 3.38 0.00 -1.26 -4.86 105.19 108.35 1i18 n GLY 4 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.87 4.53 0.16 -0.61 1.01 -1.26 -4.88 121.20 118.29 1i18 s ILE 5 Ca 0.00 1.34 -0.16 0.00 0.00 0.00 0.00 60.65 61.83 1i18 s ILE 5 Cb 0.00 -3.88 -0.07 0.00 0.01 0.00 0.00 42.46 38.51 1i18 s ILE 5 CO 0.00 0.22 0.60 -0.69 0.00 0.00 0.00 174.94 175.08 1i18 s VAL 6 N -1.50 4.76 0.29 2.92 1.01 -1.26 -4.98 120.40 121.63 1i18 s VAL 6 Ca 0.43 0.99 0.07 0.00 0.00 0.00 0.00 61.98 63.47 1i18 s VAL 6 Cb -0.17 -3.78 0.01 0.00 0.00 0.00 0.00 36.38 32.44 1i18 s VAL 6 CO 0.21 0.25 1.67 1.56 0.00 0.00 0.00 175.10 178.80 1i18 h GLN 7 N 3.58 0.17 0.00 2.72 4.20 -1.95 -3.48 115.11 120.35 1i18 h GLN 7 Ca -0.48 -0.09 -0.09 0.00 0.06 0.00 0.00 58.65 58.04 1i18 h GLN 7 Cb 1.19 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.97 1i18 h GLN 7 CO 0.65 0.62 0.11 0.41 -0.67 0.00 0.00 178.83 179.96 1i18 n GLY 8 N -0.04 1.53 3.39 3.46 0.00 -0.74 -5.04 105.19 107.75 1i18 n GLY 8 Ca -0.02 -1.33 -0.20 0.00 0.00 0.00 0.00 46.02 44.48 1i18 n GLY 8 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1i18 s THR 9 N -2.43 1.19 0.02 2.61 -4.23 -1.26 0.31 115.64 111.85 1i18 s THR 9 Ca 0.16 -2.04 0.00 0.00 -1.18 0.00 0.00 61.69 58.64 1i18 s THR 9 Cb -0.03 -2.55 -0.02 0.00 1.34 0.00 0.00 72.50 71.25 1i18 s THR 9 CO 0.12 -0.18 -0.03 0.00 -0.54 0.00 0.00 174.62 173.99 1i18 s ALA 10 N -3.31 0.12 -0.28 3.99 0.00 0.13 -4.31 121.76 118.11 1i18 s ALA 10 Ca 0.32 -0.58 -0.06 0.00 0.00 0.00 0.00 51.96 51.64 1i18 s ALA 10 Cb 0.07 0.15 0.01 0.00 0.00 0.00 0.00 23.12 23.34 1i18 s ALA 10 CO 0.12 -0.16 0.05 0.21 0.00 0.00 0.00 175.76 175.99 1i18 s LYS 11 N -1.44 3.14 0.17 0.00 2.20 -0.97 0.87 119.74 123.71 1i18 s LYS 11 Ca -0.16 -0.82 -0.32 0.00 -0.36 0.00 0.00 55.97 54.32 1i18 s LYS 11 Cb -0.10 -3.29 -0.11 0.00 -1.51 0.00 0.00 37.83 32.82 1i18 s LYS 11 CO -0.01 -0.39 1.79 -0.11 -0.36 0.00 0.00 175.35 176.26 1i18 n LEU 12 N 4.84 4.06 0.00 5.43 7.94 0.59 0.14 117.00 140.00 1i18 n LEU 12 Ca -0.15 1.02 0.00 0.00 -1.11 0.00 0.00 56.01 55.77 1i18 n LEU 12 Cb 0.48 -1.57 0.00 0.00 0.53 0.00 0.00 43.42 42.87 1i18 n LEU 12 CO 0.31 0.20 -0.32 0.55 -1.11 0.00 0.00 177.39 177.01 1i18 n VAL 13 N 4.35 0.00 -3.72 1.96 3.14 -0.88 -1.12 118.33 122.06 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 -0.58 -0.09 0.00 -1.06 0.00 0.00 33.84 32.47 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 -2.23 -0.38 -0.06 6.55 0.01 -1.16 -4.82 113.70 111.61 1i18 s SER 14 Ca 0.00 0.59 -0.01 0.00 1.31 0.00 0.00 55.95 57.84 1i18 s SER 14 Cb 0.00 0.65 -0.03 0.00 0.21 0.00 0.00 66.02 66.85 1i18 s SER 14 CO 0.00 -0.29 -0.01 -0.63 0.41 0.00 0.00 173.24 172.72 1i18 s ILE 15 N -0.41 4.15 -0.30 1.44 1.01 -1.26 -0.97 121.20 124.85 1i18 s ILE 15 Ca -0.05 -0.38 -0.06 0.00 0.00 0.00 0.00 60.65 60.16 1i18 s ILE 15 Cb -0.03 -2.76 0.02 0.00 0.01 0.00 0.00 42.46 39.70 1i18 s ILE 15 CO 0.03 0.55 0.06 -1.81 0.00 0.00 0.00 174.94 173.77 1i18 s ASP 16 N -1.02 5.03 -0.36 3.58 1.01 0.20 -4.95 116.67 120.16 1i18 s ASP 16 Ca 0.14 -0.83 -0.13 0.00 0.71 0.00 0.00 52.55 52.45 1i18 s ASP 16 Cb -0.11 -1.84 0.00 0.00 1.01 0.00 0.00 42.92 41.98 1i18 s ASP 16 CO 0.04 -0.21 0.24 -1.61 0.21 0.00 0.00 175.17 173.84 1i18 s GLU 17 N 1.45 3.23 -0.12 8.23 2.02 -1.26 0.98 118.70 133.22 1i18 s GLU 17 Ca 0.01 -0.83 -0.02 0.00 0.02 0.00 0.00 54.97 54.16 1i18 s GLU 17 Cb -0.18 -3.81 -0.03 0.00 0.10 0.00 0.00 34.13 30.21 1i18 s GLU 17 CO 0.01 -0.56 -0.05 0.15 0.02 0.00 0.00 175.26 174.83 1i18 s LYS 18 N 1.67 3.26 0.44 1.61 1.02 -0.01 -4.97 119.74 122.77 1i18 s LYS 18 Ca 0.05 -0.53 0.22 0.00 0.02 0.00 0.00 55.97 55.73 1i18 s LYS 18 Cb -0.18 -2.77 1.19 0.00 -0.52 0.00 0.00 37.83 35.56 1i18 s LYS 18 CO 0.09 0.43 1.63 -1.00 -0.92 0.00 0.00 175.35 175.58 1i18 h PRO 19 N 6.05 0.00 0.00 -1.68 0.13 -2.02 0.11 132.00 134.59 1i18 h PRO 19 Ca -0.39 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.51 1i18 h PRO 19 Cb 1.19 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.27 1i18 h PRO 19 CO 0.58 0.00 -2.21 0.09 -0.23 0.00 0.00 178.00 176.23 1i18 n ASN 20 N -2.40 0.20 -3.57 1.44 3.02 -1.26 -5.01 115.26 107.68 1i18 n ASN 20 Ca -0.01 0.00 -0.17 0.00 -0.03 0.00 0.00 54.58 54.37 1i18 n ASN 20 Cb 0.26 1.32 -0.06 0.00 -0.61 0.00 0.00 39.78 40.68 1i18 n ASN 20 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1i18 s PHE 21 N -2.81 -0.56 0.02 3.10 0.08 0.39 -4.89 117.98 113.32 1i18 s PHE 21 Ca -0.09 0.93 -0.14 0.00 0.12 0.00 0.00 56.93 57.76 1i18 s PHE 21 Cb 0.08 0.35 -0.06 0.00 -0.57 0.00 0.00 43.02 42.82 1i18 s PHE 21 CO 0.82 -0.57 0.40 0.50 -0.10 0.00 0.00 175.22 176.28 1i18 s ARG 22 N -1.27 3.87 -0.00 0.44 3.52 -0.80 -0.83 118.95 123.89 1i18 s ARG 22 Ca -0.11 0.35 0.04 0.00 -0.13 0.00 0.00 55.73 55.88 1i18 s ARG 22 Cb -0.01 -3.17 -0.01 0.00 -1.56 0.00 0.00 34.95 30.20 1i18 s ARG 22 CO 0.08 0.66 -0.13 0.99 -0.81 0.00 0.00 175.30 176.09 1i18 s THR 23 N -1.15 1.05 0.02 4.11 2.01 0.27 0.21 115.64 122.15 1i18 s THR 23 Ca 0.26 -0.64 0.05 0.00 0.31 0.00 0.00 61.69 61.67 1i18 s THR 23 Cb -0.16 -0.89 -0.02 0.00 0.01 0.00 0.00 72.50 71.45 1i18 s THR 23 CO 0.14 0.24 -0.14 -1.00 -0.69 0.00 0.00 174.62 173.17 1i18 s HIS 24 N -0.40 1.21 -0.07 4.92 3.76 -0.22 0.63 115.29 125.12 1i18 s HIS 24 Ca 0.04 -0.30 0.04 0.00 -0.15 0.00 0.00 55.06 54.69 1i18 s HIS 24 Cb -0.06 -0.74 -0.00 0.00 1.11 0.00 0.00 32.58 32.89 1i18 s HIS 24 CO -0.00 0.01 -0.20 0.08 -0.85 0.00 0.00 174.74 173.78 1i18 s VAL 25 N -0.65 1.71 0.47 -0.90 1.01 -0.15 0.11 120.40 122.00 1i18 s VAL 25 Ca 0.03 -0.84 0.05 0.00 0.00 0.00 0.00 61.98 61.22 1i18 s VAL 25 Cb -0.07 -1.47 -0.02 0.00 0.00 0.00 0.00 36.38 34.82 1i18 s VAL 25 CO 0.01 0.48 0.18 0.68 0.00 0.00 0.00 175.10 176.45 1i18 s VAL 26 N 0.18 1.81 -0.27 2.92 -7.23 -0.50 -2.06 120.40 115.24 1i18 s VAL 26 Ca -0.10 -1.74 -0.09 0.00 -1.81 0.00 0.00 61.98 58.24 1i18 s VAL 26 Cb -0.15 -2.55 -0.03 0.00 0.56 0.00 0.00 36.38 34.22 1i18 s VAL 26 CO 0.05 0.00 0.12 -0.70 -0.31 0.00 0.00 175.10 174.26 1i18 s GLU 27 N -3.98 3.61 -0.18 4.82 2.12 0.36 -0.75 118.70 124.71 1i18 s GLU 27 Ca 0.29 -0.52 -0.28 0.00 0.36 0.00 0.00 54.97 54.82 1i18 s GLU 27 Cb 0.02 -3.47 -0.00 0.00 0.26 0.00 0.00 34.13 30.94 1i18 s GLU 27 CO 0.17 -0.26 0.97 -1.17 -0.54 0.00 0.00 175.26 174.43 1i18 s LEU 28 N 1.64 4.16 1.25 2.70 2.96 -0.28 -2.30 118.68 128.82 1i18 s LEU 28 Ca 0.06 1.37 -0.17 0.00 -0.22 0.00 0.00 54.13 55.16 1i18 s LEU 28 Cb -0.16 -3.46 0.31 0.00 0.50 0.00 0.00 46.19 43.38 1i18 s LEU 28 CO 0.06 -0.53 1.01 -2.16 -1.32 0.00 0.00 176.35 173.41 1i18 s PRO 29 N 2.56 -1.61 0.26 0.98 0.04 -1.26 -4.49 135.00 131.49 1i18 s PRO 29 Ca 0.44 0.41 -0.05 0.00 0.04 0.00 0.00 61.00 61.84 1i18 s PRO 29 Cb -0.16 -1.51 0.31 0.00 0.04 0.00 0.00 34.50 33.18 1i18 s PRO 29 CO 0.11 -4.07 1.94 0.22 0.04 0.00 0.00 177.00 175.25 1i18 h ASP 30 N -2.85 1.10 -0.01 6.66 1.82 -1.96 0.84 116.42 122.01 1i18 h ASP 30 Ca -0.53 -0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.08 1i18 h ASP 30 Cb 1.33 -0.27 0.00 0.00 0.68 0.00 0.00 39.33 41.07 1i18 h ASP 30 CO 0.42 0.80 -0.01 0.00 -1.61 0.00 0.00 179.24 178.84 1i18 n HIS 31 N -4.39 0.00 0.42 0.28 1.44 -1.26 -3.35 115.22 108.37 1i18 n HIS 31 Ca 0.11 0.00 0.05 0.00 -2.01 0.00 0.00 57.72 55.87 1i18 n HIS 31 Cb 0.01 -0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.06 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 0.15 2.87 -0.13 -1.40 2.81 -0.91 -4.51 117.12 116.00 1i18 n MET 32 Ca 0.19 -0.02 -0.13 0.00 -1.81 0.00 0.00 57.70 55.93 1i18 n MET 32 Cb 0.35 -1.06 -0.02 0.00 -0.71 0.00 0.00 33.22 31.79 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 1.01 -9.21 4.03 3.38 -0.85 -3.37 115.31 110.30 1i18 h LEU 33 Ca 0.00 -0.44 -0.56 0.00 0.09 0.00 0.00 57.88 56.96 1i18 h LEU 33 Cb 0.30 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.72 1i18 h LEU 33 CO 0.00 1.24 0.63 -0.62 0.09 0.00 0.00 178.44 179.78 1i18 s ASP 34 N -6.79 7.20 0.00 -0.43 -1.08 -1.26 -3.96 116.67 110.36 1i18 s ASP 34 Ca -0.11 1.49 0.00 0.00 -0.52 0.00 0.00 52.55 53.41 1i18 s ASP 34 Cb 0.11 -2.55 0.00 0.00 -1.46 0.00 0.00 42.92 39.02 1i18 s ASP 34 CO 0.88 -0.51 0.00 0.61 0.52 0.00 0.00 175.17 176.67 1i18 n GLY 35 N 3.16 3.13 3.76 2.66 0.00 -1.26 -5.04 105.19 111.59 1i18 n GLY 35 Ca 0.10 -0.89 -0.37 0.00 0.00 0.00 0.00 46.02 44.86 1i18 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1i18 s LEU 36 N 0.00 3.90 0.23 0.99 0.20 -1.25 -5.03 118.68 117.71 1i18 s LEU 36 Ca 0.00 2.39 -0.11 0.00 0.69 0.00 0.00 54.13 57.10 1i18 s LEU 36 Cb 0.00 -4.34 -0.01 0.00 -0.43 0.00 0.00 46.19 41.41 1i18 s LEU 36 CO 0.00 -1.18 0.41 -1.83 -0.29 0.00 0.00 176.35 173.46 1i18 s GLU 37 N -2.90 1.44 0.55 1.98 -1.05 -1.26 -5.04 118.70 112.42 1i18 s GLU 37 Ca 0.68 -1.27 -0.20 0.00 -0.15 0.00 0.00 54.97 54.03 1i18 s GLU 37 Cb -0.30 0.44 -0.05 0.00 -0.44 0.00 0.00 34.13 33.77 1i18 s GLU 37 CO 0.36 -0.58 1.19 0.95 0.95 0.00 0.00 175.26 178.13 1i18 s THR 38 N -4.02 2.80 0.00 1.83 -4.23 -1.26 -1.93 115.64 108.83 1i18 s THR 38 Ca 0.23 0.53 0.00 0.00 -1.18 0.00 0.00 61.69 61.27 1i18 s THR 38 Cb 0.01 -3.23 0.00 0.00 1.34 0.00 0.00 72.50 70.62 1i18 s THR 38 CO 0.08 -0.08 0.00 0.61 -0.54 0.00 0.00 174.62 174.69 1i18 n GLY 39 N 0.43 2.57 3.78 3.99 0.00 -0.43 -4.91 105.19 110.62 1i18 n GLY 39 Ca 0.12 0.00 -0.32 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 -2.85 2.45 -0.29 4.61 0.00 -0.81 -4.58 121.76 120.29 1i18 s ALA 40 Ca 0.00 0.33 -0.09 0.00 0.00 0.00 0.00 51.96 52.21 1i18 s ALA 40 Cb 0.00 -3.26 -0.01 0.00 0.00 0.00 0.00 23.12 19.84 1i18 s ALA 40 CO 0.00 -1.41 0.12 -1.54 0.00 0.00 0.00 175.76 172.93 1i18 s SER 41 N -3.15 5.38 -0.23 0.00 1.04 -1.19 -0.92 113.70 114.64 1i18 s SER 41 Ca 0.63 -0.45 -0.11 0.00 0.48 0.00 0.00 55.95 56.50 1i18 s SER 41 Cb -0.17 -1.96 -0.05 0.00 0.10 0.00 0.00 66.02 63.93 1i18 s SER 41 CO 0.49 -0.15 0.17 -0.69 0.98 0.00 0.00 173.24 174.04 1i18 s VAL 42 N 1.60 5.36 -0.26 5.02 1.01 0.18 0.80 120.40 134.12 1i18 s VAL 42 Ca 0.05 0.22 -0.22 0.00 0.00 0.00 0.00 61.98 62.03 1i18 s VAL 42 Cb -0.16 -3.51 -0.01 0.00 0.00 0.00 0.00 36.38 32.70 1i18 s VAL 42 CO 0.05 0.37 0.69 0.00 0.00 0.00 0.00 175.10 176.21 1i18 s ALA 43 N 0.88 3.61 -0.54 5.51 0.00 -0.60 -1.10 121.76 129.52 1i18 s ALA 43 Ca 0.08 -0.38 -0.22 0.00 0.00 0.00 0.00 51.96 51.45 1i18 s ALA 43 Cb -0.13 -3.12 0.05 0.00 0.00 0.00 0.00 23.12 19.92 1i18 s ALA 43 CO 0.03 -0.89 0.81 -1.01 0.00 0.00 0.00 175.76 174.69 1i18 s HIS 44 N 2.63 2.90 0.00 0.00 3.76 -0.35 -1.80 115.29 122.43 1i18 s HIS 44 Ca 0.29 -0.26 0.00 0.00 -0.15 0.00 0.00 55.06 54.94 1i18 s HIS 44 Cb -0.15 -3.85 0.00 0.00 1.11 0.00 0.00 32.58 29.68 1i18 s HIS 44 CO 0.09 -1.23 0.00 -1.71 -0.85 0.00 0.00 174.74 171.04 1i18 n ASN 45 N 6.92 -4.99 0.00 1.40 2.85 0.86 -1.98 115.26 120.32 1i18 n ASN 45 Ca -0.02 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.45 1i18 n ASN 45 Cb 0.46 -3.01 0.00 0.00 1.24 0.00 0.00 39.78 38.47 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 0.81 0.52 3.40 8.20 0.00 -1.25 -4.96 105.19 111.91 1i18 n GLY 46 Ca 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.58 1i18 n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i18 s LEU 49 N 1.37 2.27 0.06 0.00 2.34 -0.26 -4.91 118.68 119.56 1i18 s LEU 49 Ca 0.62 -0.93 -0.00 0.00 0.06 0.00 0.00 54.13 53.88 1i18 s LEU 49 Cb -0.33 0.37 -0.04 0.00 -0.56 0.00 0.00 46.19 45.63 1i18 s LEU 49 CO 0.29 -0.63 0.22 -0.89 -1.06 0.00 0.00 176.35 174.28 1i18 s THR 50 N -3.90 5.38 -0.27 5.48 2.01 -1.26 0.52 115.64 123.60 1i18 s THR 50 Ca 0.07 -0.38 -0.29 0.00 0.31 0.00 0.00 61.69 61.39 1i18 s THR 50 Cb 0.07 -3.63 -0.00 0.00 0.01 0.00 0.00 72.50 68.95 1i18 s THR 50 CO -0.10 0.14 1.26 -0.69 -0.69 0.00 0.00 174.62 174.53 1i18 s VAL 51 N -1.52 4.23 0.12 3.82 1.01 -0.10 -2.72 120.40 125.24 1i18 s VAL 51 Ca 0.35 1.42 -0.12 0.00 0.00 0.00 0.00 61.98 63.63 1i18 s VAL 51 Cb -0.13 -4.15 -0.11 0.00 0.00 0.00 0.00 36.38 31.99 1i18 s VAL 51 CO 0.28 -0.39 1.38 0.71 0.00 0.00 0.00 175.10 177.08 1i18 h THR 52 N 5.82 1.27 -2.08 3.92 1.35 -0.43 -1.14 112.91 121.61 1i18 h THR 52 Ca -0.25 -1.80 0.01 0.00 -0.55 0.00 0.00 66.41 63.81 1i18 h THR 52 Cb 1.09 1.72 -0.18 0.00 -1.73 0.00 0.00 68.15 69.05 1i18 h THR 52 CO 1.02 0.58 0.33 -0.70 -0.25 0.00 0.00 175.52 176.50 1i18 s GLU 53 N -4.02 0.94 -0.16 4.72 2.12 -1.01 -4.83 118.70 116.47 1i18 s GLU 53 Ca -0.11 0.04 -0.05 0.00 0.36 0.00 0.00 54.97 55.21 1i18 s GLU 53 Cb 0.10 0.44 -0.04 0.00 0.26 0.00 0.00 34.13 34.89 1i18 s GLU 53 CO 0.90 -0.33 0.03 0.42 -0.54 0.00 0.00 175.26 175.73 1i18 s ILE 54 N -1.83 4.50 -0.94 -3.70 1.01 -1.26 0.38 121.20 119.36 1i18 s ILE 54 Ca -0.05 -0.15 -0.00 0.00 0.00 0.00 0.00 60.65 60.45 1i18 s ILE 54 Cb -0.00 -2.99 0.31 0.00 0.01 0.00 0.00 42.46 39.79 1i18 s ILE 54 CO 0.02 0.50 1.47 0.59 0.00 0.00 0.00 174.94 177.52 1i18 n ASN 55 N 3.22 6.25 0.00 3.58 3.02 0.93 -4.95 115.26 127.31 1i18 n ASN 55 Ca -0.17 -3.56 0.00 0.00 -0.03 0.00 0.00 54.58 50.81 1i18 n ASN 55 Cb 0.53 -1.07 0.00 0.00 -0.61 0.00 0.00 39.78 38.63 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 0.51 2.44 0.23 7.41 0.00 -1.26 -1.80 105.19 112.72 1i18 n GLY 56 Ca 0.35 -0.24 0.12 0.00 0.00 0.00 0.00 46.02 46.26 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 -4.34 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 0.06 0.38 -1.00 0.07 0.00 0.00 177.43 176.94 1i18 s HIS 58 N -3.33 3.18 -0.04 4.14 3.76 -0.74 -1.13 115.29 121.13 1i18 s HIS 58 Ca 0.05 1.40 -0.02 0.00 -0.15 0.00 0.00 55.06 56.34 1i18 s HIS 58 Cb 0.07 -2.86 0.03 0.00 1.11 0.00 0.00 32.58 30.93 1i18 s HIS 58 CO 0.64 -1.16 0.07 0.08 -0.85 0.00 0.00 174.74 173.52 1i18 s VAL 59 N -3.06 -0.12 -0.04 -0.90 1.01 0.07 -0.05 120.40 117.32 1i18 s VAL 59 Ca 0.58 0.35 -0.19 0.00 0.00 0.00 0.00 61.98 62.72 1i18 s VAL 59 Cb -0.14 -0.16 -0.05 0.00 0.00 0.00 0.00 36.38 36.03 1i18 s VAL 59 CO 0.55 0.15 0.52 -0.55 0.00 0.00 0.00 175.10 175.76 1i18 s SER 60 N 1.86 6.85 0.11 3.32 0.15 0.16 -1.42 113.70 124.73 1i18 s SER 60 Ca 0.00 1.02 0.07 0.00 0.70 0.00 0.00 55.95 57.74 1i18 s SER 60 Cb -0.12 -2.32 -0.03 0.00 -1.71 0.00 0.00 66.02 61.84 1i18 s SER 60 CO -0.04 0.12 -0.18 0.72 1.20 0.00 0.00 173.24 175.06 1i18 s PHE 61 N -0.15 1.63 0.40 3.44 -0.71 0.29 0.32 117.98 123.20 1i18 s PHE 61 Ca 0.28 -0.45 -0.10 0.00 -1.04 0.00 0.00 56.93 55.62 1i18 s PHE 61 Cb -0.17 -0.88 -0.06 0.00 -1.21 0.00 0.00 43.02 40.70 1i18 s PHE 61 CO 0.14 0.18 0.75 0.16 -1.34 0.00 0.00 175.22 175.12 1i18 s ASP 62 N -2.03 6.51 -0.29 1.98 -4.77 -1.10 -1.06 116.67 115.91 1i18 s ASP 62 Ca 0.06 1.10 0.04 0.00 -3.30 0.00 0.00 52.55 50.44 1i18 s ASP 62 Cb -0.09 -2.31 0.20 0.00 -1.09 0.00 0.00 42.92 39.63 1i18 s ASP 62 CO 0.04 -0.39 0.65 -0.76 0.70 0.00 0.00 175.17 175.41 1i18 s LEU 63 N -3.84 -1.47 0.38 2.11 1.43 0.13 -4.73 118.68 112.68 1i18 s LEU 63 Ca 0.51 0.20 -0.28 0.00 -1.03 0.00 0.00 54.13 53.52 1i18 s LEU 63 Cb -0.10 1.95 -0.11 0.00 0.03 0.00 0.00 46.19 47.95 1i18 s LEU 63 CO 0.31 -0.27 1.48 -0.32 0.23 0.00 0.00 176.35 177.78 1i18 s MET 64 N 2.85 4.11 0.12 1.70 -2.45 -1.26 -1.90 119.30 122.46 1i18 s MET 64 Ca 0.13 2.56 -0.20 0.00 -1.25 0.00 0.00 55.69 56.92 1i18 s MET 64 Cb -0.09 -2.96 -0.08 0.00 1.25 0.00 0.00 34.83 32.94 1i18 s MET 64 CO -0.25 -0.53 1.77 -0.22 1.05 0.00 0.00 175.02 176.84 1i18 h LYS 65 N 3.00 0.22 -0.80 4.11 1.63 -1.90 0.87 116.57 123.70 1i18 h LYS 65 Ca -0.51 -0.01 -0.05 0.00 -0.85 0.00 0.00 60.65 59.23 1i18 h LYS 65 Cb 1.24 -0.05 -0.04 0.00 -0.60 0.00 0.00 32.23 32.78 1i18 h LYS 65 CO 0.64 0.15 0.32 1.49 -3.45 0.00 0.00 179.45 178.60 1i18 h GLU 66 N 0.23 1.20 -1.01 1.90 4.81 -1.99 -0.06 114.58 119.67 1i18 h GLU 66 Ca 0.06 -0.22 0.01 0.00 -0.13 0.00 0.00 59.36 59.08 1i18 h GLU 66 Cb -0.02 -0.20 -0.05 0.00 0.63 0.00 0.00 28.75 29.11 1i18 h GLU 66 CO -0.01 0.97 0.66 1.15 -0.73 0.00 0.00 179.01 181.05 1i18 h THR 67 N 1.17 1.26 -0.83 0.32 2.02 -1.78 0.43 112.91 115.50 1i18 h THR 67 Ca 0.27 -0.47 -0.02 0.00 0.77 0.00 0.00 66.41 66.96 1i18 h THR 67 Cb 0.22 -0.22 -0.04 0.00 -1.74 0.00 0.00 68.15 66.37 1i18 h THR 67 CO -0.02 0.25 0.45 0.25 0.37 0.00 0.00 175.52 176.82 1i18 h LEU 68 N 1.36 1.05 -0.38 2.58 5.85 0.23 -0.49 115.31 125.52 1i18 h LEU 68 Ca 0.37 -0.10 -0.16 0.00 0.84 0.00 0.00 57.88 58.83 1i18 h LEU 68 Cb -0.15 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 40.60 1i18 h LEU 68 CO -0.08 0.85 -0.40 -0.09 -0.34 0.00 0.00 178.44 178.38 1i18 h ARG 69 N 1.16 0.93 -0.38 1.25 2.43 -0.36 -2.08 114.38 117.33 1i18 h ARG 69 Ca 0.29 -0.50 -0.04 0.00 -0.81 0.00 0.00 59.98 58.92 1i18 h ARG 69 Cb 0.04 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.59 1i18 h ARG 69 CO -0.05 1.15 0.08 0.97 -1.51 0.00 0.00 179.97 180.62 1i18 h ILE 70 N 0.75 1.23 -2.94 1.20 2.10 -0.44 -3.43 117.51 115.98 1i18 h ILE 70 Ca 0.06 -0.80 -0.22 0.00 1.08 0.00 0.00 64.86 64.98 1i18 h ILE 70 Cb 0.99 1.02 0.09 0.00 -1.09 0.00 0.00 36.82 37.83 1i18 h ILE 70 CO 0.10 0.27 0.21 0.35 -1.08 0.00 0.00 178.15 178.01 1i18 n THR 71 N -4.57 0.00 -1.01 2.19 -2.24 -0.24 -4.95 114.28 103.47 1i18 n THR 71 Ca -0.01 -0.50 -0.03 0.00 -2.27 0.00 0.00 64.05 61.24 1i18 n THR 71 Cb 0.21 -1.75 0.33 0.00 -2.10 0.00 0.00 70.33 67.02 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 -3.44 5.10 -0.14 3.42 5.15 -1.26 -4.29 115.26 119.81 1i18 n ASN 72 Ca 0.08 -3.16 -0.13 0.00 -0.60 0.00 0.00 54.58 50.78 1i18 n ASN 72 Cb 0.29 -0.74 -0.01 0.00 -0.53 0.00 0.00 39.78 38.79 1i18 n ASN 72 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1i18 h LEU 73 N 3.01 1.02 -1.26 1.20 3.38 -1.88 -2.91 115.31 117.87 1i18 h LEU 73 Ca 0.21 -0.44 0.09 0.00 0.09 0.00 0.00 57.88 57.84 1i18 h LEU 73 Cb 2.29 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.74 1i18 h LEU 73 CO 0.70 1.24 0.73 1.23 0.09 0.00 0.00 178.44 182.43 1i18 h GLY 74 N 0.81 0.00 2.00 0.83 0.00 -1.56 0.13 103.07 105.28 1i18 h GLY 74 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.41 1i18 h GLY 74 CO 0.08 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.91 1i18 h ASP 75 N 0.00 0.00 -3.96 0.19 2.03 -1.81 -3.45 116.42 109.43 1i18 h ASP 75 Ca 0.15 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.91 1i18 h ASP 75 Cb 1.61 0.00 0.12 0.00 -0.83 0.00 0.00 39.33 40.23 1i18 h ASP 75 CO -0.00 0.00 0.75 0.18 -1.03 0.00 0.00 179.24 179.14 1i18 n LEU 76 N -2.61 4.98 -3.87 0.15 4.77 0.45 -5.02 117.00 115.85 1i18 n LEU 76 Ca 0.01 1.18 -0.12 0.00 -0.03 0.00 0.00 56.01 57.06 1i18 n LEU 76 Cb 0.24 -1.62 -0.12 0.00 -2.33 0.00 0.00 43.42 39.59 1i18 n LEU 76 CO 0.22 0.05 -0.27 -0.54 -1.33 0.00 0.00 177.39 175.52 1i18 s LYS 77 N -2.26 0.19 0.62 3.23 1.02 -1.26 -5.11 119.74 116.16 1i18 s LYS 77 Ca 0.57 -0.07 -0.18 0.00 0.02 0.00 0.00 55.97 56.30 1i18 s LYS 77 Cb -0.46 0.08 -0.02 0.00 -0.52 0.00 0.00 37.83 36.91 1i18 s LYS 77 CO 0.61 -0.03 1.24 0.08 -0.92 0.00 0.00 175.35 176.33 1i18 s VAL 78 N -0.40 2.38 0.00 3.17 1.01 -1.26 -1.86 120.40 123.43 1i18 s VAL 78 Ca -0.05 0.23 0.00 0.00 0.00 0.00 0.00 61.98 62.17 1i18 s VAL 78 Cb -0.03 -3.09 0.00 0.00 0.00 0.00 0.00 36.38 33.26 1i18 s VAL 78 CO 0.00 -0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.66 1i18 n GLY 79 N 0.67 2.38 3.97 4.51 0.00 -0.28 -4.98 105.19 111.46 1i18 n GLY 79 Ca 0.15 0.00 -0.21 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 -2.06 5.55 0.25 1.61 -1.08 -0.78 -4.87 116.67 115.30 1i18 s ASP 80 Ca 0.00 0.05 0.11 0.00 -0.52 0.00 0.00 52.55 52.18 1i18 s ASP 80 Cb 0.00 -1.11 -0.05 0.00 -1.46 0.00 0.00 42.92 40.30 1i18 s ASP 80 CO 0.00 -0.91 -0.12 0.26 0.52 0.00 0.00 175.17 174.93 1i18 s TRP 81 N -2.61 2.49 0.20 -5.34 0.52 -1.26 -0.30 118.94 112.63 1i18 s TRP 81 Ca 0.53 -0.28 0.11 0.00 0.02 0.00 0.00 56.10 56.48 1i18 s TRP 81 Cb -0.10 -1.12 -0.04 0.00 -1.15 0.00 0.00 33.47 31.06 1i18 s TRP 81 CO 0.37 0.64 -0.22 0.54 0.02 0.00 0.00 176.95 178.30 1i18 s VAL 82 N -2.27 2.23 -0.58 4.03 0.11 0.25 -4.88 120.40 119.31 1i18 s VAL 82 Ca 0.29 -2.06 -0.28 0.00 -2.93 0.00 0.00 61.98 57.00 1i18 s VAL 82 Cb -0.06 -2.08 0.02 0.00 -1.53 0.00 0.00 36.38 32.73 1i18 s VAL 82 CO 0.16 -0.21 1.29 0.20 -3.33 0.00 0.00 175.10 173.21 1i18 s ASN 83 N -2.79 6.31 -0.10 3.54 0.02 -1.26 0.20 114.94 120.86 1i18 s ASN 83 Ca 0.21 0.17 -0.03 0.00 -1.02 0.00 0.00 52.86 52.19 1i18 s ASN 83 Cb -0.07 -2.55 -0.03 0.00 0.02 0.00 0.00 41.25 38.62 1i18 s ASN 83 CO 0.10 -1.58 0.01 0.68 0.02 0.00 0.00 177.10 176.32 1i18 s VAL 84 N 5.41 4.35 -0.00 1.60 -7.23 0.15 0.30 120.40 124.98 1i18 s VAL 84 Ca 0.47 -0.22 0.00 0.00 -1.81 0.00 0.00 61.98 60.41 1i18 s VAL 84 Cb -0.09 -2.85 -0.00 0.00 0.56 0.00 0.00 36.38 34.00 1i18 s VAL 84 CO 0.25 0.58 -0.01 -0.70 -0.31 0.00 0.00 175.10 174.91 1i18 s GLU 85 N -0.62 0.11 0.16 4.82 2.12 -0.74 -1.79 118.70 122.75 1i18 s GLU 85 Ca 0.10 -0.05 -0.31 0.00 0.36 0.00 0.00 54.97 55.07 1i18 s GLU 85 Cb -0.12 -0.10 -0.11 0.00 0.26 0.00 0.00 34.13 34.06 1i18 s GLU 85 CO 0.02 0.03 1.80 0.50 -0.54 0.00 0.00 175.26 177.07 1i18 s ARG 86 N -0.04 4.13 0.10 4.30 3.52 -1.26 -1.55 118.95 128.14 1i18 s ARG 86 Ca 0.00 2.62 0.10 0.00 -0.13 0.00 0.00 55.73 58.32 1i18 s ARG 86 Cb -0.01 -3.39 -0.04 0.00 -1.56 0.00 0.00 34.95 29.95 1i18 s ARG 86 CO -0.00 -0.82 -0.25 0.00 -0.81 0.00 0.00 175.30 173.42 1i18 s ALA 87 N 2.15 2.16 0.04 6.12 0.00 0.24 -4.82 121.76 127.65 1i18 s ALA 87 Ca 0.79 -1.34 0.04 0.00 0.00 0.00 0.00 51.96 51.45 1i18 s ALA 87 Cb -0.48 -0.36 -0.02 0.00 0.00 0.00 0.00 23.12 22.25 1i18 s ALA 87 CO 0.35 0.48 -0.11 0.00 0.00 0.00 0.00 175.76 176.48 1i18 s ALA 88 N -1.01 0.90 -0.30 0.00 0.00 -1.26 -3.16 121.76 116.94 1i18 s ALA 88 Ca 0.11 -0.79 0.27 0.00 0.00 0.00 0.00 51.96 51.56 1i18 s ALA 88 Cb -0.10 -0.08 1.06 0.00 0.00 0.00 0.00 23.12 24.00 1i18 s ALA 88 CO 0.04 0.12 1.81 1.57 0.00 0.00 0.00 175.76 179.30 1i18 h LYS 89 N 4.75 0.00 -5.91 0.00 2.10 -1.96 -3.44 116.57 112.10 1i18 h LYS 89 Ca -0.37 0.00 -0.56 0.00 -2.00 0.00 0.00 60.65 57.72 1i18 h LYS 89 Cb 1.19 0.00 -0.14 0.00 -0.90 0.00 0.00 32.23 32.38 1i18 h LYS 89 CO 0.43 0.00 -0.73 -0.59 -2.00 0.00 0.00 179.45 176.56 1i18 s PHE 90 N -3.41 2.13 0.22 0.07 -0.71 -1.26 -5.09 117.98 109.93 1i18 s PHE 90 Ca 0.04 -0.47 -0.32 0.00 -1.04 0.00 0.00 56.93 55.14 1i18 s PHE 90 Cb 0.09 -1.03 -0.12 0.00 -1.21 0.00 0.00 43.02 40.75 1i18 s PHE 90 CO 0.49 0.55 1.72 -1.12 -1.34 0.00 0.00 175.22 175.52 1i18 s SER 91 N -3.47 6.37 0.23 1.98 0.01 -1.26 -4.88 113.70 112.67 1i18 s SER 91 Ca 0.29 2.89 -0.00 0.00 1.31 0.00 0.00 55.95 60.43 1i18 s SER 91 Cb -0.01 -2.60 0.24 0.00 0.21 0.00 0.00 66.02 63.85 1i18 s SER 91 CO 0.13 -0.98 1.60 0.44 0.41 0.00 0.00 173.24 174.85 1i18 h ASP 92 N 6.58 0.55 -0.62 2.44 3.32 -1.98 -3.10 116.42 123.61 1i18 h ASP 92 Ca -0.43 -0.25 -0.36 0.00 0.02 0.00 0.00 57.03 56.01 1i18 h ASP 92 Cb 1.20 -0.15 -0.14 0.00 0.22 0.00 0.00 39.33 40.46 1i18 h ASP 92 CO 0.94 0.90 0.29 -0.62 -1.72 0.00 0.00 179.24 179.03 1i18 n GLU 93 N -4.03 2.00 0.00 3.56 -0.58 -1.26 -3.62 120.64 116.72 1i18 n GLU 93 Ca -0.02 -1.70 0.00 0.00 -0.42 0.00 0.00 57.16 55.02 1i18 n GLU 93 Cb 0.51 -1.82 0.00 0.00 -0.57 0.00 0.00 31.44 29.56 1i18 n GLU 93 CO 0.00 0.00 0.00 -0.89 -0.48 0.00 0.00 177.13 175.76 1i18 n ILE 94 N 0.86 0.23 -1.54 -3.67 2.08 -1.17 -4.98 119.36 111.18 1i18 n ILE 94 Ca 0.37 -0.36 -0.13 0.00 0.56 0.00 0.00 62.75 63.18 1i18 n ILE 94 Cb 0.60 1.15 -0.10 0.00 -0.75 0.00 0.00 39.64 40.54 1i18 n ILE 94 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1i18 n GLY 95 N -0.12 -0.38 0.00 7.39 0.00 -1.24 -4.68 105.19 106.16 1i18 n GLY 95 Ca 0.00 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 6.19 -0.52 0.00 -0.02 0.00 -1.26 -5.23 105.19 104.35 1i18 n GLY 96 Ca 0.41 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 45.49 1i18 n GLY 96 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93