#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 -5.07 117.98 114.67 1i18 s PHE 2 Ca 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 56.93 56.94 1i18 s PHE 2 Cb 0.00 0.49 0.00 0.00 -0.63 0.00 0.00 43.02 42.88 1i18 s PHE 2 CO 0.00 -0.02 0.00 0.25 -0.05 0.00 0.00 175.22 175.40 1i18 n THR 3 N 1.17 0.00 -1.61 -4.49 -2.24 -1.26 -4.98 114.28 100.87 1i18 n THR 3 Ca -0.06 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.61 1i18 n THR 3 Cb 0.58 -0.20 -0.03 0.00 -2.10 0.00 0.00 70.33 68.58 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 1.91 0.56 3.65 3.38 0.00 -1.26 -4.85 105.19 108.58 1i18 n GLY 4 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.04 4.83 0.51 -0.61 1.01 -1.26 -4.72 121.20 118.92 1i18 s ILE 5 Ca 0.00 1.60 -0.20 0.00 0.00 0.00 0.00 60.65 62.05 1i18 s ILE 5 Cb 0.00 -4.13 -0.07 0.00 0.01 0.00 0.00 42.46 38.27 1i18 s ILE 5 CO 0.00 -0.07 1.08 -0.69 0.00 0.00 0.00 174.94 175.26 1i18 s VAL 6 N 2.82 3.50 -0.14 2.92 1.01 -1.26 -4.97 120.40 124.28 1i18 s VAL 6 Ca 0.36 0.94 0.19 0.00 0.00 0.00 0.00 61.98 63.47 1i18 s VAL 6 Cb -0.15 -3.38 -0.16 0.00 0.00 0.00 0.00 36.38 32.69 1i18 s VAL 6 CO 0.08 -0.20 0.71 0.00 0.00 0.00 0.00 175.10 175.69 1i18 n GLN 7 N -1.11 0.63 -4.03 2.72 10.64 -1.25 -5.00 117.38 120.00 1i18 n GLN 7 Ca 0.10 0.09 -0.11 0.00 -1.83 0.00 0.00 57.00 55.25 1i18 n GLN 7 Cb 0.52 -1.72 -0.04 0.00 -0.86 0.00 0.00 30.24 28.13 1i18 n GLN 7 CO 0.00 0.00 0.00 0.20 -1.83 0.00 0.00 177.06 175.43 1i18 s GLY 8 N -4.73 0.93 0.38 2.61 0.00 -0.90 -5.05 107.32 100.57 1i18 s GLY 8 Ca -0.04 -1.15 0.05 0.00 0.00 0.00 0.00 44.72 43.58 1i18 s GLY 8 CO 0.83 -0.78 0.03 -0.51 0.00 0.00 0.00 173.10 172.67 1i18 s THR 9 N -3.50 1.59 0.02 0.90 -4.23 -1.26 0.50 115.64 109.66 1i18 s THR 9 Ca 0.26 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.77 1i18 s THR 9 Cb -0.01 -2.85 -0.02 0.00 1.34 0.00 0.00 72.50 70.97 1i18 s THR 9 CO 0.14 0.00 -0.04 0.00 -0.54 0.00 0.00 174.62 174.18 1i18 s ALA 10 N -2.96 0.19 -0.30 3.99 0.00 0.15 -4.03 121.76 118.81 1i18 s ALA 10 Ca 0.33 -0.59 -0.08 0.00 0.00 0.00 0.00 51.96 51.63 1i18 s ALA 10 Cb 0.09 0.12 0.00 0.00 0.00 0.00 0.00 23.12 23.33 1i18 s ALA 10 CO 0.16 -0.13 0.11 0.21 0.00 0.00 0.00 175.76 176.11 1i18 s LYS 11 N -1.40 3.21 0.14 0.00 2.20 -0.74 0.12 119.74 123.27 1i18 s LYS 11 Ca -0.14 -0.78 -0.32 0.00 -0.36 0.00 0.00 55.97 54.36 1i18 s LYS 11 Cb -0.09 -3.44 -0.12 0.00 -1.51 0.00 0.00 37.83 32.67 1i18 s LYS 11 CO -0.01 -0.42 1.76 -0.11 -0.36 0.00 0.00 175.35 176.21 1i18 n LEU 12 N 4.91 3.80 0.00 5.43 7.94 0.11 0.11 117.00 139.31 1i18 n LEU 12 Ca -0.14 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 42.92 1i18 n LEU 12 CO 0.32 0.07 -0.25 0.55 -1.11 0.00 0.00 177.39 176.98 1i18 n VAL 13 N 4.27 0.00 -3.81 1.96 3.14 -0.89 -0.96 118.33 122.04 1i18 n VAL 13 Ca 0.18 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.43 1i18 n VAL 13 Cb 0.34 -0.49 -0.12 0.00 -1.06 0.00 0.00 33.84 32.51 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 -2.02 -0.18 -0.15 6.55 0.15 -1.12 -4.84 113.70 112.09 1i18 s SER 14 Ca 0.00 0.35 -0.04 0.00 0.70 0.00 0.00 55.95 56.95 1i18 s SER 14 Cb 0.00 0.37 -0.03 0.00 -1.71 0.00 0.00 66.02 64.65 1i18 s SER 14 CO 0.00 -0.08 -0.01 -0.63 1.20 0.00 0.00 173.24 173.72 1i18 s ILE 15 N 0.03 4.16 -0.29 6.45 1.01 -1.26 -0.55 121.20 130.74 1i18 s ILE 15 Ca -0.01 -0.27 -0.07 0.00 0.00 0.00 0.00 60.65 60.31 1i18 s ILE 15 Cb -0.02 -2.83 0.01 0.00 0.01 0.00 0.00 42.46 39.64 1i18 s ILE 15 CO 0.00 0.50 0.08 -1.81 0.00 0.00 0.00 174.94 173.71 1i18 s ASP 16 N 0.22 5.10 -0.33 3.58 1.01 0.16 -4.96 116.67 121.45 1i18 s ASP 16 Ca -0.00 -0.71 -0.08 0.00 0.71 0.00 0.00 52.55 52.46 1i18 s ASP 16 Cb -0.13 -1.87 0.02 0.00 1.01 0.00 0.00 42.92 41.94 1i18 s ASP 16 CO 0.02 -0.19 0.13 -0.70 0.21 0.00 0.00 175.17 174.64 1i18 s GLU 17 N 1.49 2.92 -0.16 8.23 2.12 -1.26 0.14 118.70 132.19 1i18 s GLU 17 Ca 0.02 -0.99 -0.04 0.00 0.36 0.00 0.00 54.97 54.32 1i18 s GLU 17 Cb -0.17 -3.52 -0.03 0.00 0.26 0.00 0.00 34.13 30.67 1i18 s GLU 17 CO 0.02 -0.57 -0.02 0.15 -0.54 0.00 0.00 175.26 174.31 1i18 s LYS 18 N 1.50 3.74 0.61 4.30 1.02 -0.03 -4.96 119.74 125.92 1i18 s LYS 18 Ca 0.02 -0.48 0.28 0.00 0.02 0.00 0.00 55.97 55.81 1i18 s LYS 18 Cb -0.18 -2.98 1.46 0.00 -0.52 0.00 0.00 37.83 35.61 1i18 s LYS 18 CO 0.04 0.25 1.86 -1.00 -0.92 0.00 0.00 175.35 175.58 1i18 h PRO 19 N 6.70 0.00 0.24 -1.68 0.13 -2.02 0.50 132.00 135.87 1i18 h PRO 19 Ca -0.32 0.00 -0.34 0.00 -0.87 0.00 0.00 66.00 64.47 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 0.64 0.00 -1.54 -0.91 -0.23 0.00 0.00 178.00 175.97 1i18 h ASN 20 N 0.00 0.79 -5.00 1.44 2.35 -2.03 -3.48 115.58 109.65 1i18 h ASN 20 Ca 0.17 -0.90 -0.08 0.00 -0.55 0.00 0.00 56.30 54.95 1i18 h ASN 20 Cb 1.15 -0.26 -0.19 0.00 0.05 0.00 0.00 38.32 39.07 1i18 h ASN 20 CO -0.00 1.72 0.04 -0.36 -1.65 0.00 0.00 177.43 177.18 1i18 s PHE 21 N -2.60 -0.50 0.12 1.19 0.08 0.18 -4.90 117.98 111.54 1i18 s PHE 21 Ca -0.10 0.84 -0.12 0.00 0.12 0.00 0.00 56.93 57.66 1i18 s PHE 21 Cb 0.04 0.31 -0.06 0.00 -0.57 0.00 0.00 43.02 42.74 1i18 s PHE 21 CO 0.93 -0.55 0.49 0.50 -0.10 0.00 0.00 175.22 176.49 1i18 s ARG 22 N -1.29 3.88 -0.01 0.44 3.52 -0.95 -0.85 118.95 123.69 1i18 s ARG 22 Ca -0.12 0.35 0.04 0.00 -0.13 0.00 0.00 55.73 55.88 1i18 s ARG 22 Cb -0.02 -2.95 -0.01 0.00 -1.56 0.00 0.00 34.95 30.41 1i18 s ARG 22 CO 0.08 0.51 -0.13 0.99 -0.81 0.00 0.00 175.30 175.94 1i18 s THR 23 N -1.44 1.03 -0.07 4.11 2.01 0.38 -0.32 115.64 121.33 1i18 s THR 23 Ca 0.36 -0.56 0.02 0.00 0.31 0.00 0.00 61.69 61.82 1i18 s THR 23 Cb -0.14 -0.86 0.02 0.00 0.01 0.00 0.00 72.50 71.52 1i18 s THR 23 CO 0.19 0.29 -0.12 -1.00 -0.69 0.00 0.00 174.62 173.29 1i18 s HIS 24 N -0.31 1.48 -0.16 4.92 3.76 -0.22 0.35 115.29 125.11 1i18 s HIS 24 Ca 0.05 -0.58 -0.06 0.00 -0.15 0.00 0.00 55.06 54.32 1i18 s HIS 24 Cb -0.05 -1.11 -0.04 0.00 1.11 0.00 0.00 32.58 32.50 1i18 s HIS 24 CO -0.00 -0.32 0.04 0.08 -0.85 0.00 0.00 174.74 173.68 1i18 s VAL 25 N 0.83 4.59 0.39 -0.90 1.01 0.28 0.73 120.40 127.33 1i18 s VAL 25 Ca -0.11 -0.11 0.08 0.00 0.00 0.00 0.00 61.98 61.83 1i18 s VAL 25 Cb -0.15 -3.04 -0.06 0.00 0.00 0.00 0.00 36.38 33.13 1i18 s VAL 25 CO 0.02 0.49 0.09 0.68 0.00 0.00 0.00 175.10 176.37 1i18 s VAL 26 N 0.17 2.36 -0.33 2.92 -7.23 -0.63 -2.09 120.40 115.57 1i18 s VAL 26 Ca 0.03 -1.85 -0.12 0.00 -1.81 0.00 0.00 61.98 58.23 1i18 s VAL 26 Cb -0.13 -2.93 -0.01 0.00 0.56 0.00 0.00 36.38 33.87 1i18 s VAL 26 CO 0.01 -0.07 0.22 -0.70 -0.31 0.00 0.00 175.10 174.25 1i18 s GLU 27 N -3.80 3.44 -0.10 4.82 -6.30 0.30 -0.75 118.70 116.32 1i18 s GLU 27 Ca 0.38 -0.67 -0.30 0.00 -2.50 0.00 0.00 54.97 51.88 1i18 s GLU 27 Cb 0.04 -3.75 -0.02 0.00 0.00 0.00 0.00 34.13 30.40 1i18 s GLU 27 CO 0.20 -0.44 1.04 -1.17 0.02 0.00 0.00 175.26 174.92 1i18 s LEU 28 N 1.69 4.25 0.00 2.70 2.96 -0.25 -1.80 118.68 128.24 1i18 s LEU 28 Ca 0.06 1.58 -0.20 0.00 -0.22 0.00 0.00 54.13 55.35 1i18 s LEU 28 Cb -0.17 -3.56 0.30 0.00 0.50 0.00 0.00 46.19 43.26 1i18 s LEU 28 CO 0.09 -0.48 0.97 -0.81 -1.32 0.00 0.00 176.35 174.81 1i18 n PRO 29 N 5.06 -3.41 -0.25 0.98 -0.04 -1.26 -4.57 135.00 131.51 1i18 n PRO 29 Ca 0.09 -1.57 -0.08 0.00 -0.04 0.00 0.00 63.50 61.91 1i18 n PRO 29 Cb 0.48 -1.59 0.04 0.00 -0.04 0.00 0.00 33.50 32.40 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 -2.83 1.08 -0.06 3.54 2.03 -1.95 -0.70 116.42 117.53 1i18 h ASP 30 Ca -0.38 -0.25 0.00 0.00 -0.73 0.00 0.00 57.03 55.67 1i18 h ASP 30 Cb 1.19 -0.29 0.00 0.00 -0.83 0.00 0.00 39.33 39.40 1i18 h ASP 30 CO 0.24 1.05 0.00 0.00 -1.03 0.00 0.00 179.24 179.51 1i18 n HIS 31 N -4.22 0.07 0.23 4.15 1.44 -1.26 -3.45 115.22 112.17 1i18 n HIS 31 Ca 0.05 -0.03 0.04 0.00 -2.01 0.00 0.00 57.72 55.77 1i18 n HIS 31 Cb 0.28 0.00 -0.06 0.00 0.12 0.00 0.00 29.99 30.33 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 0.23 2.61 0.28 -1.40 2.81 -1.13 -4.40 117.12 116.11 1i18 n MET 32 Ca 0.18 -0.03 0.17 0.00 -1.81 0.00 0.00 57.70 56.21 1i18 n MET 32 Cb 0.35 -1.02 0.69 0.00 -0.71 0.00 0.00 33.22 32.53 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 0.00 -9.44 4.03 3.38 -1.15 -3.44 115.31 108.69 1i18 h LEU 33 Ca 0.00 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.44 1i18 h LEU 33 Cb 0.28 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.05 1i18 h LEU 33 CO 0.00 0.02 1.15 -0.62 0.09 0.00 0.00 178.44 179.08 1i18 s ASP 34 N -5.72 6.46 -1.28 -0.43 -1.08 -1.26 -3.65 116.67 109.72 1i18 s ASP 34 Ca 0.01 2.68 -0.11 0.00 -0.52 0.00 0.00 52.55 54.62 1i18 s ASP 34 Cb 0.09 -2.55 -0.00 0.00 -1.46 0.00 0.00 42.92 39.00 1i18 s ASP 34 CO 0.55 -1.01 0.61 0.61 0.52 0.00 0.00 175.17 176.44 1i18 n GLY 35 N 4.33 -0.58 3.61 2.66 0.00 -1.26 -4.98 105.19 108.95 1i18 n GLY 35 Ca 0.18 0.29 -0.26 0.00 0.00 0.00 0.00 46.02 46.23 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 -6.76 3.10 0.21 0.99 0.20 -1.24 -5.13 118.68 110.04 1i18 s LEU 36 Ca 0.23 -0.54 -0.11 0.00 0.69 0.00 0.00 54.13 54.39 1i18 s LEU 36 Cb -0.09 -1.75 -0.00 0.00 -0.43 0.00 0.00 46.19 43.92 1i18 s LEU 36 CO 0.88 0.08 0.39 -1.83 -0.29 0.00 0.00 176.35 175.58 1i18 s GLU 37 N -3.00 1.38 0.69 1.98 -1.05 -1.26 -5.12 118.70 112.31 1i18 s GLU 37 Ca 0.27 -1.21 -0.15 0.00 -0.15 0.00 0.00 54.97 53.73 1i18 s GLU 37 Cb -0.08 0.43 0.01 0.00 -0.44 0.00 0.00 34.13 34.05 1i18 s GLU 37 CO 0.17 -0.55 1.13 0.95 0.95 0.00 0.00 175.26 177.91 1i18 s THR 38 N -4.00 3.04 0.00 1.83 -4.23 -1.26 -2.84 115.64 108.18 1i18 s THR 38 Ca 0.21 0.47 0.00 0.00 -1.18 0.00 0.00 61.69 61.19 1i18 s THR 38 Cb 0.01 -2.99 0.00 0.00 1.34 0.00 0.00 72.50 70.87 1i18 s THR 38 CO 0.05 -0.31 0.00 0.61 -0.54 0.00 0.00 174.62 174.43 1i18 n GLY 39 N -0.37 2.29 3.82 3.99 0.00 -0.31 -4.90 105.19 109.72 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 -2.92 2.72 -0.25 4.61 0.00 -1.13 -4.59 121.76 120.20 1i18 s ALA 40 Ca 0.00 0.08 -0.08 0.00 0.00 0.00 0.00 51.96 51.96 1i18 s ALA 40 Cb 0.00 -3.17 -0.03 0.00 0.00 0.00 0.00 23.12 19.92 1i18 s ALA 40 CO 0.00 -1.17 0.09 -1.54 0.00 0.00 0.00 175.76 173.14 1i18 s SER 41 N -3.81 5.27 -0.13 0.00 1.04 -1.12 -0.98 113.70 113.97 1i18 s SER 41 Ca 0.58 -0.17 -0.02 0.00 0.48 0.00 0.00 55.95 56.81 1i18 s SER 41 Cb -0.14 -1.95 -0.03 0.00 0.10 0.00 0.00 66.02 64.00 1i18 s SER 41 CO 0.55 -0.03 -0.06 -0.69 0.98 0.00 0.00 173.24 173.99 1i18 s VAL 42 N 1.61 3.75 -0.26 5.02 1.01 0.07 0.21 120.40 131.80 1i18 s VAL 42 Ca 0.06 -0.42 -0.18 0.00 0.00 0.00 0.00 61.98 61.44 1i18 s VAL 42 Cb -0.15 -2.61 -0.03 0.00 0.00 0.00 0.00 36.38 33.59 1i18 s VAL 42 CO 0.05 0.52 0.51 0.00 0.00 0.00 0.00 175.10 176.19 1i18 s ALA 43 N 0.06 3.59 -0.51 5.51 0.00 -0.54 -1.21 121.76 128.66 1i18 s ALA 43 Ca -0.01 -0.61 -0.22 0.00 0.00 0.00 0.00 51.96 51.12 1i18 s ALA 43 Cb -0.14 -2.89 0.04 0.00 0.00 0.00 0.00 23.12 20.14 1i18 s ALA 43 CO 0.03 -0.75 0.78 -1.01 0.00 0.00 0.00 175.76 174.81 1i18 s HIS 44 N 2.31 2.94 -1.06 0.00 3.76 -0.03 -1.55 115.29 121.66 1i18 s HIS 44 Ca 0.21 -0.15 0.00 0.00 -0.15 0.00 0.00 55.06 54.97 1i18 s HIS 44 Cb -0.16 -3.75 0.00 0.00 1.11 0.00 0.00 32.58 29.79 1i18 s HIS 44 CO 0.09 -1.13 0.00 -1.71 -0.85 0.00 0.00 174.74 171.14 1i18 n ASN 45 N 6.79 -3.55 0.00 1.40 2.85 0.97 -1.53 115.26 122.19 1i18 n ASN 45 Ca -0.01 0.25 0.00 0.00 -0.11 0.00 0.00 54.58 54.71 1i18 n ASN 45 Cb 0.47 -3.04 0.00 0.00 1.24 0.00 0.00 39.78 38.45 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 -0.03 1.06 3.53 8.20 0.00 -1.23 -4.96 105.19 111.76 1i18 n GLY 46 Ca -0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.49 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 2.21 1.81 0.14 0.00 2.34 -0.35 -4.93 118.68 119.91 1i18 s LEU 49 Ca 0.52 -1.25 0.04 0.00 0.06 0.00 0.00 54.13 53.50 1i18 s LEU 49 Cb -0.21 0.11 -0.04 0.00 -0.56 0.00 0.00 46.19 45.49 1i18 s LEU 49 CO 0.19 -0.68 0.19 -0.89 -1.06 0.00 0.00 176.35 174.11 1i18 s THR 50 N -3.85 4.87 -0.33 5.48 2.01 -1.26 -0.75 115.64 121.81 1i18 s THR 50 Ca 0.28 -0.86 -0.29 0.00 0.31 0.00 0.00 61.69 61.14 1i18 s THR 50 Cb 0.07 -3.48 0.00 0.00 0.01 0.00 0.00 72.50 69.10 1i18 s THR 50 CO 0.06 -0.07 1.39 -0.69 -0.69 0.00 0.00 174.62 174.62 1i18 s VAL 51 N -1.70 3.99 0.02 3.82 1.01 -0.16 -2.80 120.40 124.58 1i18 s VAL 51 Ca 0.32 1.09 -0.19 0.00 0.00 0.00 0.00 61.98 63.21 1i18 s VAL 51 Cb -0.11 -4.11 -0.22 0.00 0.00 0.00 0.00 36.38 31.94 1i18 s VAL 51 CO 0.25 -0.55 1.14 0.71 0.00 0.00 0.00 175.10 176.66 1i18 h THR 52 N 6.17 1.40 -2.21 3.92 1.35 -0.82 -0.80 112.91 121.91 1i18 h THR 52 Ca -0.28 -2.04 -0.07 0.00 -0.55 0.00 0.00 66.41 63.48 1i18 h THR 52 Cb 1.11 2.48 -0.19 0.00 -1.73 0.00 0.00 68.15 69.82 1i18 h THR 52 CO 1.05 0.60 0.12 -0.70 -0.25 0.00 0.00 175.52 176.34 1i18 s GLU 53 N -3.33 1.01 -0.14 4.72 2.12 -0.85 -4.82 118.70 117.41 1i18 s GLU 53 Ca -0.13 0.15 -0.03 0.00 0.36 0.00 0.00 54.97 55.32 1i18 s GLU 53 Cb 0.04 0.47 -0.03 0.00 0.26 0.00 0.00 34.13 34.88 1i18 s GLU 53 CO 0.83 -0.32 -0.02 0.42 -0.54 0.00 0.00 175.26 175.63 1i18 s ILE 54 N -1.35 4.05 -0.88 -3.70 1.09 -1.26 0.71 121.20 119.86 1i18 s ILE 54 Ca -0.11 -0.31 0.01 0.00 -1.10 0.00 0.00 60.65 59.14 1i18 s ILE 54 Cb -0.01 -2.76 0.30 0.00 -1.06 0.00 0.00 42.46 38.93 1i18 s ILE 54 CO 0.08 0.52 1.29 0.59 -0.10 0.00 0.00 174.94 177.32 1i18 n ASN 55 N 3.21 5.66 0.00 3.58 3.02 0.63 -4.95 115.26 126.42 1i18 n ASN 55 Ca -0.17 -3.53 0.00 0.00 -0.03 0.00 0.00 54.58 50.85 1i18 n ASN 55 Cb 0.53 -0.98 0.00 0.00 -0.61 0.00 0.00 39.78 38.71 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 0.64 2.66 0.18 7.41 0.00 -1.26 -1.87 105.19 112.94 1i18 n GLY 56 Ca 0.32 -0.31 0.13 0.00 0.00 0.00 0.00 46.02 46.16 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 -1.94 -3.45 115.58 106.38 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 0.40 -1.00 0.07 0.00 0.00 177.43 176.90 1i18 s HIS 58 N -3.27 3.37 -0.13 4.14 3.76 -0.78 -1.09 115.29 121.30 1i18 s HIS 58 Ca 0.07 1.35 -0.04 0.00 -0.15 0.00 0.00 55.06 56.29 1i18 s HIS 58 Cb 0.08 -2.80 0.06 0.00 1.11 0.00 0.00 32.58 31.04 1i18 s HIS 58 CO 0.59 -0.96 0.21 0.08 -0.85 0.00 0.00 174.74 173.81 1i18 s VAL 59 N -3.12 -0.34 -0.12 -0.90 1.01 0.07 -0.27 120.40 116.74 1i18 s VAL 59 Ca 0.57 0.22 -0.28 0.00 0.00 0.00 0.00 61.98 62.49 1i18 s VAL 59 Cb -0.12 -0.44 -0.01 0.00 0.00 0.00 0.00 36.38 35.80 1i18 s VAL 59 CO 0.54 0.06 0.93 -0.44 0.00 0.00 0.00 175.10 176.19 1i18 s SER 60 N 2.35 7.14 0.17 3.32 0.01 0.22 -1.60 113.70 125.31 1i18 s SER 60 Ca 0.03 1.39 0.07 0.00 1.31 0.00 0.00 55.95 58.75 1i18 s SER 60 Cb -0.13 -2.51 -0.04 0.00 0.21 0.00 0.00 66.02 63.55 1i18 s SER 60 CO -0.08 -0.40 0.02 -0.36 0.41 0.00 0.00 173.24 172.83 1i18 s PHE 61 N 1.94 2.89 0.22 2.43 0.08 0.22 -0.11 117.98 125.66 1i18 s PHE 61 Ca 0.44 -0.12 -0.12 0.00 0.12 0.00 0.00 56.93 57.25 1i18 s PHE 61 Cb -0.18 -1.40 -0.07 0.00 -0.57 0.00 0.00 43.02 40.80 1i18 s PHE 61 CO 0.16 0.52 0.59 0.16 -0.10 0.00 0.00 175.22 176.55 1i18 s ASP 62 N -2.98 6.73 -0.29 1.36 -4.77 -1.12 -1.06 116.67 114.54 1i18 s ASP 62 Ca 0.28 1.05 0.04 0.00 -3.30 0.00 0.00 52.55 50.63 1i18 s ASP 62 Cb -0.09 -2.28 0.19 0.00 -1.09 0.00 0.00 42.92 39.65 1i18 s ASP 62 CO 0.19 -0.04 0.57 -0.76 0.70 0.00 0.00 175.17 175.84 1i18 s LEU 63 N -2.54 -1.50 0.38 2.11 1.43 0.56 -4.69 118.68 114.44 1i18 s LEU 63 Ca 0.45 0.28 -0.28 0.00 -1.03 0.00 0.00 54.13 53.56 1i18 s LEU 63 Cb -0.12 1.97 -0.11 0.00 0.03 0.00 0.00 46.19 47.96 1i18 s LEU 63 CO 0.20 -0.30 1.50 0.80 0.23 0.00 0.00 176.35 178.78 1i18 n MET 64 N 5.42 2.68 -0.23 1.70 0.00 -1.26 -2.23 117.12 123.19 1i18 n MET 64 Ca 0.03 0.94 -0.05 0.00 -0.00 0.00 0.00 57.70 58.62 1i18 n MET 64 Cb 0.53 -2.69 0.05 0.00 0.00 0.00 0.00 33.22 31.11 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 2.93 0.87 -0.39 2.12 1.63 -1.91 0.87 116.57 122.69 1i18 h LYS 65 Ca -0.51 -0.05 -0.16 0.00 -0.85 0.00 0.00 60.65 59.08 1i18 h LYS 65 Cb 1.24 -0.20 -0.01 0.00 -0.60 0.00 0.00 32.23 32.67 1i18 h LYS 65 CO 0.64 0.58 -0.38 1.49 -3.45 0.00 0.00 179.45 178.33 1i18 h GLU 66 N 0.89 0.95 -0.80 1.90 4.81 -1.99 -1.21 114.58 119.13 1i18 h GLU 66 Ca 0.24 -0.49 -0.01 0.00 -0.13 0.00 0.00 59.36 58.97 1i18 h GLU 66 Cb -0.10 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.26 1i18 h GLU 66 CO -0.05 1.15 0.47 1.15 -0.73 0.00 0.00 179.01 181.00 1i18 h THR 67 N 0.78 1.22 -0.43 0.32 2.02 -1.79 0.23 112.91 115.26 1i18 h THR 67 Ca 0.06 -0.51 0.00 0.00 0.77 0.00 0.00 66.41 66.74 1i18 h THR 67 Cb 0.97 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 67.47 1i18 h THR 67 CO 0.09 0.24 0.29 0.25 0.37 0.00 0.00 175.52 176.76 1i18 h LEU 68 N 1.10 0.50 -0.44 2.58 5.85 0.13 0.74 115.31 125.77 1i18 h LEU 68 Ca 0.29 -0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.84 1i18 h LEU 68 Cb -0.03 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 40.87 1i18 h LEU 68 CO -0.05 0.36 -0.34 -0.09 -0.34 0.00 0.00 178.44 177.98 1i18 h ARG 69 N 0.59 0.93 -0.60 1.25 2.43 -0.58 -2.49 114.38 115.91 1i18 h ARG 69 Ca 0.16 -0.46 -0.06 0.00 -0.81 0.00 0.00 59.98 58.80 1i18 h ARG 69 Cb -0.07 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.46 1i18 h ARG 69 CO -0.04 1.12 0.14 0.97 -1.51 0.00 0.00 179.97 180.66 1i18 h ILE 70 N 0.77 1.25 -3.49 1.20 2.10 -0.08 -3.43 117.51 115.83 1i18 h ILE 70 Ca 0.07 -0.92 -0.21 0.00 1.08 0.00 0.00 64.86 64.88 1i18 h ILE 70 Cb 0.93 0.69 0.07 0.00 -1.09 0.00 0.00 36.82 37.42 1i18 h ILE 70 CO 0.09 0.34 0.14 0.35 -1.08 0.00 0.00 178.15 177.99 1i18 n THR 71 N -4.34 0.00 -0.98 2.19 -2.24 0.21 -4.96 114.28 104.15 1i18 n THR 71 Ca 0.03 -0.58 0.02 0.00 -2.27 0.00 0.00 64.05 61.25 1i18 n THR 71 Cb 0.24 -1.51 0.36 0.00 -2.10 0.00 0.00 70.33 67.32 1i18 n THR 71 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1i18 n ASN 72 N -3.22 5.24 -0.11 3.42 5.15 -1.26 -4.33 115.26 120.15 1i18 n ASN 72 Ca 0.08 -3.07 -0.13 0.00 -0.60 0.00 0.00 54.58 50.85 1i18 n ASN 72 Cb 0.28 -0.70 -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 3.30 1.01 -1.45 1.20 3.38 -1.87 -2.92 115.31 117.94 1i18 h LEU 73 Ca 0.11 -0.47 0.08 0.00 0.09 0.00 0.00 57.88 57.68 1i18 h LEU 73 Cb 2.10 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.55 1i18 h LEU 73 CO 0.58 1.28 0.63 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 -1.64 0.83 103.07 105.84 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 -3.97 0.19 2.03 -1.81 -3.44 116.42 109.42 1i18 h ASP 75 Ca 0.12 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.88 1i18 h ASP 75 Cb 1.37 0.00 0.12 0.00 -0.83 0.00 0.00 39.33 39.99 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 -2.53 5.03 -3.87 0.15 4.77 0.28 -5.02 117.00 115.82 1i18 n LEU 76 Ca 0.00 1.17 -0.12 0.00 -0.03 0.00 0.00 56.01 57.03 1i18 n LEU 76 Cb 0.17 -1.62 -0.14 0.00 -2.33 0.00 0.00 43.42 39.50 1i18 n LEU 76 CO 0.19 0.03 -0.36 -0.54 -1.33 0.00 0.00 177.39 175.37 1i18 s LYS 77 N -2.30 -0.00 0.71 3.23 1.02 -1.26 -5.12 119.74 116.02 1i18 s LYS 77 Ca 0.57 0.00 -0.16 0.00 0.02 0.00 0.00 55.97 56.41 1i18 s LYS 77 Cb -0.46 -0.01 0.03 0.00 -0.52 0.00 0.00 37.83 36.87 1i18 s LYS 77 CO 0.61 -0.00 1.26 0.08 -0.92 0.00 0.00 175.35 176.37 1i18 s VAL 78 N 0.02 2.06 0.00 3.17 1.01 -1.26 -1.87 120.40 123.54 1i18 s VAL 78 Ca -0.00 0.03 0.00 0.00 0.00 0.00 0.00 61.98 62.01 1i18 s VAL 78 Cb -0.00 -2.78 0.00 0.00 0.00 0.00 0.00 36.38 33.60 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 0.71 2.53 3.97 4.51 0.00 -0.14 -4.97 105.19 111.79 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 -1.93 5.80 0.22 1.61 -1.08 -0.78 -4.85 116.67 115.66 1i18 s ASP 80 Ca 0.00 0.10 0.10 0.00 -0.52 0.00 0.00 52.55 52.22 1i18 s ASP 80 Cb 0.00 -1.34 -0.04 0.00 -1.46 0.00 0.00 42.92 40.07 1i18 s ASP 80 CO 0.00 -0.68 -0.07 0.26 0.52 0.00 0.00 175.17 175.19 1i18 s TRP 81 N -2.47 2.62 0.12 -5.34 0.52 -1.26 0.09 118.94 113.22 1i18 s TRP 81 Ca 0.49 -0.24 0.11 0.00 0.02 0.00 0.00 56.10 56.48 1i18 s TRP 81 Cb -0.10 -1.22 -0.04 0.00 -1.15 0.00 0.00 33.47 30.97 1i18 s TRP 81 CO 0.36 0.58 -0.27 0.54 0.02 0.00 0.00 176.95 178.18 1i18 s VAL 82 N -2.03 2.24 -0.57 4.03 0.11 0.32 -4.88 120.40 119.62 1i18 s VAL 82 Ca 0.28 -1.72 -0.28 0.00 -2.93 0.00 0.00 61.98 57.34 1i18 s VAL 82 Cb -0.07 -1.98 0.01 0.00 -1.53 0.00 0.00 36.38 32.81 1i18 s VAL 82 CO 0.17 0.12 1.45 0.20 -3.33 0.00 0.00 175.10 173.71 1i18 s ASN 83 N -1.96 6.05 -0.11 3.54 0.02 -1.26 0.33 114.94 121.54 1i18 s ASN 83 Ca 0.14 0.26 -0.03 0.00 -1.02 0.00 0.00 52.86 52.21 1i18 s ASN 83 Cb -0.10 -2.54 -0.03 0.00 0.02 0.00 0.00 41.25 38.59 1i18 s ASN 83 CO 0.06 -1.78 0.02 0.68 0.02 0.00 0.00 177.10 176.09 1i18 s VAL 84 N 6.32 4.42 0.03 1.60 -7.23 0.18 0.32 120.40 126.05 1i18 s VAL 84 Ca 0.53 -0.20 0.05 0.00 -1.81 0.00 0.00 61.98 60.55 1i18 s VAL 84 Cb -0.11 -2.89 -0.02 0.00 0.56 0.00 0.00 36.38 33.92 1i18 s VAL 84 CO 0.24 0.58 -0.14 -0.70 -0.31 0.00 0.00 175.10 174.77 1i18 s GLU 85 N -0.62 0.95 0.07 4.82 2.12 -0.59 -2.12 118.70 123.33 1i18 s GLU 85 Ca 0.10 -0.71 -0.28 0.00 0.36 0.00 0.00 54.97 54.44 1i18 s GLU 85 Cb -0.12 -0.95 -0.05 0.00 0.26 0.00 0.00 34.13 33.27 1i18 s GLU 85 CO 0.02 0.24 0.91 -0.98 -0.54 0.00 0.00 175.26 174.91 1i18 s ARG 86 N -1.01 4.62 0.03 4.30 1.70 -1.26 -1.47 118.95 125.86 1i18 s ARG 86 Ca 0.02 1.33 0.04 0.00 -0.47 0.00 0.00 55.73 56.65 1i18 s ARG 86 Cb -0.07 -3.39 -0.02 0.00 -0.57 0.00 0.00 34.95 30.90 1i18 s ARG 86 CO 0.01 0.18 -0.12 0.00 -1.08 0.00 0.00 175.30 174.29 1i18 s ALA 87 N 0.18 0.96 -0.05 7.88 0.00 0.13 -4.92 121.76 125.94 1i18 s ALA 87 Ca 0.45 -0.74 0.02 0.00 0.00 0.00 0.00 51.96 51.70 1i18 s ALA 87 Cb -0.22 -0.13 0.02 0.00 0.00 0.00 0.00 23.12 22.78 1i18 s ALA 87 CO 0.27 0.16 -0.09 0.00 0.00 0.00 0.00 175.76 176.11 1i18 s ALA 88 N -0.85 0.97 0.25 0.00 0.00 -1.26 -2.77 121.76 118.09 1i18 s ALA 88 Ca -0.01 -0.25 -0.06 0.00 0.00 0.00 0.00 51.96 51.64 1i18 s ALA 88 Cb -0.07 -0.47 0.26 0.00 0.00 0.00 0.00 23.12 22.83 1i18 s ALA 88 CO 0.01 0.07 1.93 0.87 0.00 0.00 0.00 175.76 178.64 1i18 h LYS 89 N 6.97 1.33 -3.43 0.00 1.57 -1.96 -3.45 116.57 117.59 1i18 h LYS 89 Ca -0.34 -0.08 -0.06 0.00 -1.87 0.00 0.00 60.65 58.30 1i18 h LYS 89 Cb 1.17 -0.30 -0.13 0.00 0.08 0.00 0.00 32.23 33.05 1i18 h LYS 89 CO 0.48 0.88 -0.10 -0.59 -0.57 0.00 0.00 179.45 179.55 1i18 s PHE 90 N -6.10 -0.17 0.05 -1.35 -0.12 -1.26 -5.17 117.98 103.86 1i18 s PHE 90 Ca -0.13 -0.15 0.04 0.00 -0.05 0.00 0.00 56.93 56.63 1i18 s PHE 90 Cb 0.18 0.23 -0.03 0.00 -0.63 0.00 0.00 43.02 42.77 1i18 s PHE 90 CO 0.82 -0.68 -0.11 -1.54 -0.05 0.00 0.00 175.22 173.65 1i18 s SER 91 N -2.80 1.33 -0.03 1.98 1.04 -1.26 -5.06 113.70 108.90 1i18 s SER 91 Ca 0.03 -0.56 -0.25 0.00 0.48 0.00 0.00 55.95 55.65 1i18 s SER 91 Cb 0.02 -0.02 -0.20 0.00 0.10 0.00 0.00 66.02 65.92 1i18 s SER 91 CO -0.12 -0.11 1.21 -0.78 0.98 0.00 0.00 173.24 174.42 1i18 h ASP 92 N 4.49 -0.05 0.00 7.02 1.82 -2.04 -3.44 116.42 124.23 1i18 h ASP 92 Ca -0.38 -0.46 -0.16 0.00 -0.39 0.00 0.00 57.03 55.64 1i18 h ASP 92 Cb 1.19 0.01 -0.14 0.00 0.68 0.00 0.00 39.33 41.08 1i18 h ASP 92 CO 0.41 0.45 -0.29 -1.84 -1.61 0.00 0.00 179.24 176.36 1i18 n GLU 93 N -4.88 0.54 -0.15 0.28 0.28 -1.26 -5.00 120.64 110.45 1i18 n GLU 93 Ca -0.09 -1.32 -0.07 0.00 -0.16 0.00 0.00 57.16 55.52 1i18 n GLU 93 Cb 0.26 -0.90 0.01 0.00 1.43 0.00 0.00 31.44 32.24 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 2.23 1.12 -6.73 3.84 1.08 -2.00 -3.47 117.51 113.58 1i18 h ILE 94 Ca -0.19 -0.22 -0.48 0.00 -0.39 0.00 0.00 64.86 63.58 1i18 h ILE 94 Cb 1.11 0.43 -0.00 0.00 -3.07 0.00 0.00 36.82 35.29 1i18 h ILE 94 CO 0.10 0.12 -1.07 0.61 -0.69 0.00 0.00 178.15 177.22 1i18 n GLY 95 N -1.22 -1.30 2.29 5.37 0.00 -1.26 -0.40 105.19 108.67 1i18 n GLY 95 Ca 0.02 0.59 -0.10 0.00 0.00 0.00 0.00 46.02 46.53 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 -1.67 1.14 3.99 -0.02 0.00 -1.26 -5.31 105.19 102.06 1i18 n GLY 96 Ca -0.31 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.14 1i18 n GLY 96 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89