#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i18 s LYS 3 N 0.00 3.15 0.41 1.45 -2.85 -1.26 -5.04 119.74 115.60 3i18 s LYS 3 Ca 0.00 -0.64 -0.23 0.00 -1.00 0.00 0.00 55.97 54.10 3i18 s LYS 3 Cb 0.00 -2.67 -0.12 0.00 -2.06 0.00 0.00 37.83 32.98 3i18 s LYS 3 CO 0.00 -0.08 0.64 1.55 0.10 0.00 0.00 175.35 177.56 3i18 n VAL 4 N -1.88 1.93 -3.02 1.79 3.14 -1.26 -4.91 118.33 114.12 3i18 n VAL 4 Ca -0.00 -0.50 -0.40 0.00 -2.96 0.00 0.00 64.34 60.48 3i18 n VAL 4 Cb 0.58 -0.65 -0.05 0.00 -1.06 0.00 0.00 33.84 32.65 3i18 n VAL 4 CO 0.00 0.00 0.00 0.28 -6.46 0.00 0.00 176.83 170.65 3i18 s THR 5 N -1.41 4.75 -0.28 1.55 -1.32 -1.26 -5.05 115.64 112.62 3i18 s THR 5 Ca 0.63 1.57 -0.06 0.00 -1.21 0.00 0.00 61.69 62.62 3i18 s THR 5 Cb -0.61 -4.08 0.00 0.00 -1.51 0.00 0.00 72.50 66.30 3i18 s THR 5 CO 0.58 0.38 0.06 -0.47 -2.21 0.00 0.00 174.62 172.96 3i18 s TYR 6 N -0.12 3.11 -0.03 9.09 5.04 -1.26 -4.99 117.35 128.19 3i18 s TYR 6 Ca 0.37 -0.89 0.12 0.00 -2.44 0.00 0.00 57.07 54.23 3i18 s TYR 6 Cb -0.20 -2.23 -0.11 0.00 0.35 0.00 0.00 41.96 39.77 3i18 s TYR 6 CO 0.22 -0.54 1.21 -0.44 -1.34 0.00 0.00 175.55 174.66 3i18 h ASP 7 N 8.21 0.00 0.00 4.32 3.32 -1.96 -3.50 116.42 126.81 3i18 h ASP 7 Ca -0.34 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.71 3i18 h ASP 7 Cb 1.14 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.69 3i18 h ASP 7 CO 0.60 0.77 0.00 0.61 -1.72 0.00 0.00 179.24 179.50 3i18 n GLY 8 N 1.33 0.62 3.36 2.75 0.00 -1.26 -4.53 105.19 107.47 3i18 n GLY 8 Ca -0.02 -1.52 -0.33 0.00 0.00 0.00 0.00 46.02 44.15 3i18 n GLY 8 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i18 s VAL 9 N -3.98 2.77 -0.15 1.61 0.11 -0.63 -4.92 120.40 115.21 3i18 s VAL 9 Ca 0.00 -0.79 -0.15 0.00 -2.93 0.00 0.00 61.98 58.11 3i18 s VAL 9 Cb 0.00 -2.11 -0.04 0.00 -1.53 0.00 0.00 36.38 32.70 3i18 s VAL 9 CO 0.00 0.55 0.36 -0.31 -3.33 0.00 0.00 175.10 172.37 3i18 s TYR 10 N -0.02 3.47 0.92 1.54 1.51 -1.26 -0.46 117.35 123.04 3i18 s TYR 10 Ca -0.05 0.68 -0.14 0.00 -1.01 0.00 0.00 57.07 56.56 3i18 s TYR 10 Cb -0.14 -2.42 0.15 0.00 -0.11 0.00 0.00 41.96 39.43 3i18 s TYR 10 CO 0.04 0.19 1.19 0.08 -1.11 0.00 0.00 175.55 175.94 3i18 s VAL 11 N 0.61 1.96 0.58 0.71 1.01 0.06 -1.96 120.40 123.38 3i18 s VAL 11 Ca 0.20 0.00 -0.20 0.00 0.00 0.00 0.00 61.98 61.97 3i18 s VAL 11 Cb -0.14 -2.85 -0.04 0.00 0.00 0.00 0.00 36.38 33.35 3i18 s VAL 11 CO 0.06 0.00 1.29 -0.24 0.00 0.00 0.00 175.10 176.21 3i18 n SER 13 N -3.74 2.26 -3.95 3.32 2.88 -1.18 -0.79 113.62 112.41 3i18 n SER 13 Ca 0.10 0.92 -0.23 0.00 -1.33 0.00 0.00 58.87 58.32 3i18 n SER 13 Cb 0.60 -1.55 -0.17 0.00 -0.75 0.00 0.00 64.21 62.35 3i18 n SER 13 CO 0.00 0.00 0.00 -0.69 -1.23 0.00 0.00 175.04 173.12 3i18 s VAL 14 N -1.34 0.86 0.24 2.46 1.01 -1.26 -1.17 120.40 121.20 3i18 s VAL 14 Ca 0.75 -0.30 -0.31 0.00 0.00 0.00 0.00 61.98 62.12 3i18 s VAL 14 Cb -0.41 -0.83 -0.12 0.00 0.00 0.00 0.00 36.38 35.02 3i18 s VAL 14 CO 0.46 0.30 1.68 -0.54 0.00 0.00 0.00 175.10 177.00 3i18 s LYS 15 N 0.87 4.12 0.00 2.72 1.02 -0.11 -4.88 119.74 123.48 3i18 s LYS 15 Ca -0.11 2.61 0.28 0.00 0.02 0.00 0.00 55.97 58.77 3i18 s LYS 15 Cb -0.15 -3.05 1.54 0.00 -0.52 0.00 0.00 37.83 35.66 3i18 s LYS 15 CO 0.01 -0.71 2.01 -0.40 -0.92 0.00 0.00 175.35 175.34 3i18 n ASP 16 N 3.28 0.00 -0.43 2.83 5.68 -1.26 -3.56 116.55 123.09 3i18 n ASP 16 Ca 0.13 -0.44 0.07 0.00 -0.50 0.00 0.00 54.79 54.06 3i18 n ASP 16 Cb 0.36 -0.17 0.18 0.00 -1.14 0.00 0.00 41.12 40.35 3i18 n ASP 16 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 3i18 n ASP 17 N -1.17 1.90 -4.36 -1.12 3.85 -1.26 -4.92 116.55 109.48 3i18 n ASP 17 Ca 0.17 -3.56 -0.19 0.00 -0.71 0.00 0.00 54.79 50.49 3i18 n ASP 17 Cb 0.17 -0.49 -0.10 0.00 -1.35 0.00 0.00 41.12 39.36 3i18 n ASP 17 CO 0.00 0.00 0.00 0.68 -1.01 0.00 0.00 177.20 176.87 3i18 s VAL 18 N -3.02 1.80 0.37 2.12 -7.23 -1.23 -5.04 120.40 108.18 3i18 s VAL 18 Ca 0.35 -2.23 0.14 0.00 -1.81 0.00 0.00 61.98 58.44 3i18 s VAL 18 Cb 0.33 -2.09 0.36 0.00 0.56 0.00 0.00 36.38 35.54 3i18 s VAL 18 CO -0.04 -0.56 1.80 -0.65 -0.31 0.00 0.00 175.10 175.34 3i18 h PRO 19 N 2.52 0.51 -0.56 4.82 0.11 -1.87 -0.29 132.00 137.23 3i18 h PRO 19 Ca -0.38 -0.03 0.12 0.00 0.11 0.00 0.00 66.00 65.82 3i18 h PRO 19 Cb 1.22 -0.11 -0.03 0.00 0.11 0.00 0.00 31.00 32.19 3i18 h PRO 19 CO 0.62 0.34 0.39 0.00 -0.21 0.00 0.00 178.00 179.13 3i18 h ALA 20 N 1.63 2.23 0.00 -0.75 0.00 -1.84 -0.81 119.26 119.72 3i18 h ALA 20 Ca 0.56 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.45 3i18 h ALA 20 Cb 1.21 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3i18 h ALA 20 CO -0.29 -0.37 0.00 0.00 0.00 0.00 0.00 179.25 178.58 3i18 h ALA 21 N 1.72 1.00 -0.24 0.00 0.00 -1.18 0.05 119.26 120.61 3i18 h ALA 21 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3i18 h ALA 21 Cb 0.75 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.54 3i18 h ALA 21 CO -0.05 0.00 0.00 -3.47 0.00 0.00 0.00 179.25 175.73 3i18 n ASP 22 N -2.54 2.38 0.09 0.00 2.03 -0.31 -4.60 116.55 113.60 3i18 n ASP 22 Ca -0.01 -1.83 0.00 0.00 0.52 0.00 0.00 54.79 53.48 3i18 n ASP 22 Cb 0.12 -0.15 0.00 0.00 -0.72 0.00 0.00 41.12 40.37 3i18 n ASP 22 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 3i18 n VAL 23 N 0.80 0.40 -2.74 5.18 0.31 -0.34 -5.13 118.33 116.81 3i18 n VAL 23 Ca 0.17 0.13 -0.27 0.00 -0.01 0.00 0.00 64.34 64.37 3i18 n VAL 23 Cb 0.45 -0.92 0.00 0.00 -0.91 0.00 0.00 33.84 32.45 3i18 n VAL 23 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 3i18 s LEU 24 N -6.70 3.65 0.04 7.52 1.43 -0.14 -5.11 118.68 119.36 3i18 s LEU 24 Ca 0.00 0.81 -0.02 0.00 -1.03 0.00 0.00 54.13 53.89 3i18 s LEU 24 Cb 0.00 -3.73 -0.03 0.00 0.03 0.00 0.00 46.19 42.46 3i18 s LEU 24 CO 0.00 -0.59 -0.01 -1.00 0.23 0.00 0.00 176.35 174.98 3i18 s HIS 25 N -2.69 0.41 0.25 0.29 3.76 -1.26 -4.68 115.29 111.36 3i18 s HIS 25 Ca 0.47 -0.86 -0.31 0.00 -0.15 0.00 0.00 55.06 54.21 3i18 s HIS 25 Cb -0.10 -0.30 -0.12 0.00 1.11 0.00 0.00 32.58 33.17 3i18 s HIS 25 CO 0.43 -0.34 1.66 0.00 -0.85 0.00 0.00 174.74 175.64 3i18 s ALA 26 N -3.18 3.84 0.00 -1.40 0.00 -1.26 -2.05 121.76 117.71 3i18 s ALA 26 Ca 0.00 1.58 0.00 0.00 0.00 0.00 0.00 51.96 53.54 3i18 s ALA 26 Cb 0.03 -3.67 0.00 0.00 0.00 0.00 0.00 23.12 19.47 3i18 s ALA 26 CO -0.07 -0.95 0.00 0.41 0.00 0.00 0.00 175.76 175.15 3i18 n GLY 27 N 3.07 3.17 3.76 0.00 0.00 0.03 -5.03 105.19 110.18 3i18 n GLY 27 Ca 0.12 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 3i18 n GLY 27 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3i18 s ASP 28 N -1.25 5.35 -0.22 1.61 1.01 -0.87 -4.68 116.67 117.64 3i18 s ASP 28 Ca 0.00 2.45 -0.05 0.00 0.71 0.00 0.00 52.55 55.66 3i18 s ASP 28 Cb 0.00 -2.61 -0.02 0.00 1.01 0.00 0.00 42.92 41.30 3i18 s ASP 28 CO 0.00 -1.49 -0.01 -0.22 0.21 0.00 0.00 175.17 173.67 3i18 s LEU 29 N -3.80 3.14 -0.24 1.23 2.96 -1.13 -0.76 118.68 120.08 3i18 s LEU 29 Ca 0.74 -0.28 -0.16 0.00 -0.22 0.00 0.00 54.13 54.21 3i18 s LEU 29 Cb -0.32 -1.81 -0.03 0.00 0.50 0.00 0.00 46.19 44.53 3i18 s LEU 29 CO 0.36 0.02 0.44 -0.63 -1.32 0.00 0.00 176.35 175.22 3i18 s ILE 30 N 1.28 5.14 -0.13 6.68 1.01 0.39 -1.25 121.20 134.31 3i18 s ILE 30 Ca 0.04 0.75 0.17 0.00 0.00 0.00 0.00 60.65 61.60 3i18 s ILE 30 Cb -0.15 -3.76 -0.25 0.00 0.01 0.00 0.00 42.46 38.32 3i18 s ILE 30 CO 0.00 0.16 0.17 0.35 0.00 0.00 0.00 174.94 175.63 3i18 n THR 31 N 4.88 0.85 -3.75 2.92 -2.24 -0.10 -1.61 114.28 115.22 3i18 n THR 31 Ca -0.07 -0.66 -0.13 0.00 -2.27 0.00 0.00 64.05 60.92 3i18 n THR 31 Cb 0.50 -0.34 -0.09 0.00 -2.10 0.00 0.00 70.33 68.30 3i18 n THR 31 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3i18 s GLU 32 N -2.71 0.66 -0.06 -0.78 2.02 -1.18 -4.30 118.70 112.34 3i18 s GLU 32 Ca -0.08 -0.10 0.00 0.00 0.02 0.00 0.00 54.97 54.81 3i18 s GLU 32 Cb 0.07 0.29 0.02 0.00 0.10 0.00 0.00 34.13 34.62 3i18 s GLU 32 CO 0.75 -0.18 -0.04 -1.50 0.02 0.00 0.00 175.26 174.32 3i18 s ILE 33 N -1.16 0.61 -1.39 -1.63 2.07 -0.48 -1.65 121.20 117.57 3i18 s ILE 33 Ca -0.12 -0.11 -0.09 0.00 -1.41 0.00 0.00 60.65 58.91 3i18 s ILE 33 Cb -0.05 -0.66 0.03 0.00 0.13 0.00 0.00 42.46 41.91 3i18 s ILE 33 CO 0.04 0.26 1.12 0.47 -1.91 0.00 0.00 174.94 174.93 3i18 n ASP 34 N 4.42 -5.67 0.00 4.50 10.43 0.55 -2.58 116.55 128.20 3i18 n ASP 34 Ca -0.19 -0.61 0.00 0.00 2.57 0.00 0.00 54.79 56.57 3i18 n ASP 34 Cb 0.51 -4.76 0.00 0.00 1.84 0.00 0.00 41.12 38.71 3i18 n ASP 34 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 3i18 n GLY 35 N -1.88 0.44 3.09 0.44 0.00 -1.26 -4.99 105.19 101.03 3i18 n GLY 35 Ca -0.01 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.83 3i18 n GLY 35 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3i18 s ASN 36 N -2.07 1.34 0.12 1.61 0.01 -1.06 -5.10 114.94 109.79 3i18 s ASN 36 Ca 0.00 -0.40 -0.18 0.00 -0.71 0.00 0.00 52.86 51.57 3i18 s ASN 36 Cb 0.00 -0.08 -0.07 0.00 0.41 0.00 0.00 41.25 41.51 3i18 s ASN 36 CO 0.00 0.01 0.59 0.00 -1.51 0.00 0.00 177.10 176.19 3i18 s ALA 37 N -0.78 3.56 0.23 0.60 0.00 -1.26 -1.38 121.76 122.73 3i18 s ALA 37 Ca -0.00 0.02 0.07 0.00 0.00 0.00 0.00 51.96 52.05 3i18 s ALA 37 Cb -0.07 -2.64 -0.04 0.00 0.00 0.00 0.00 23.12 20.37 3i18 s ALA 37 CO 0.01 0.40 0.12 -0.59 0.00 0.00 0.00 175.76 175.70 3i18 s PHE 38 N -1.27 3.00 -1.28 0.00 -0.71 -1.26 -5.00 117.98 111.45 3i18 s PHE 38 Ca 0.34 -0.12 0.16 0.00 -1.04 0.00 0.00 56.93 56.26 3i18 s PHE 38 Cb -0.18 -1.37 0.48 0.00 -1.21 0.00 0.00 43.02 40.75 3i18 s PHE 38 CO 0.20 0.54 1.41 1.63 -1.34 0.00 0.00 175.22 177.65 3i18 n LYS 39 N -0.87 2.92 -3.59 1.99 5.02 -1.26 -4.84 118.16 117.53 3i18 n LYS 39 Ca -0.08 -2.40 -0.04 0.00 -2.02 0.00 0.00 58.31 53.76 3i18 n LYS 39 Cb 0.57 -1.47 -0.02 0.00 -0.02 0.00 0.00 35.03 34.09 3i18 n LYS 39 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 3i18 s SER 40 N -1.04 -0.15 0.33 4.39 1.04 -1.26 -4.99 113.70 112.02 3i18 s SER 40 Ca 0.36 -0.00 0.04 0.00 0.48 0.00 0.00 55.95 56.83 3i18 s SER 40 Cb 0.20 0.16 0.58 0.00 0.10 0.00 0.00 66.02 67.07 3i18 s SER 40 CO 0.23 -0.26 1.87 0.77 0.98 0.00 0.00 173.24 176.82 3i18 h SER 41 N 2.00 0.51 -0.48 7.02 4.64 -1.95 -1.87 113.55 123.42 3i18 h SER 41 Ca -0.10 -0.10 -0.01 0.00 -0.47 0.00 0.00 61.79 61.11 3i18 h SER 41 Cb 1.17 -0.13 -0.02 0.00 -0.31 0.00 0.00 62.40 63.10 3i18 h SER 41 CO 0.23 0.58 0.25 1.56 -0.87 0.00 0.00 176.83 178.58 3i18 h GLN 42 N 0.53 0.68 -0.65 4.77 1.08 -1.99 0.86 115.11 120.39 3i18 h GLN 42 Ca 0.11 -0.09 -0.09 0.00 -1.45 0.00 0.00 58.65 57.14 3i18 h GLN 42 Cb 0.33 -0.13 -0.02 0.00 -0.05 0.00 0.00 27.48 27.61 3i18 h GLN 42 CO 0.01 0.55 0.06 1.49 -0.95 0.00 0.00 178.83 179.99 3i18 h GLU 43 N 0.64 1.10 -0.22 1.46 4.81 -1.85 0.16 114.58 120.68 3i18 h GLU 43 Ca 0.17 -0.32 0.00 0.00 -0.13 0.00 0.00 59.36 59.08 3i18 h GLU 43 Cb 0.08 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.34 3i18 h GLU 43 CO -0.02 1.04 0.14 0.35 -0.73 0.00 0.00 179.01 179.78 3i18 h PHE 44 N 1.02 0.28 -0.25 0.92 3.04 -0.98 -0.94 116.94 120.02 3i18 h PHE 44 Ca 0.19 0.00 -0.05 0.00 3.98 0.00 0.00 57.97 62.10 3i18 h PHE 44 Cb 0.50 -0.09 -0.01 0.00 2.56 0.00 0.00 35.95 38.91 3i18 h PHE 44 CO 0.04 0.19 -0.03 0.82 -2.02 0.00 0.00 178.31 177.31 3i18 h ILE 45 N 0.29 1.27 -0.79 1.41 2.04 -0.62 -2.57 117.51 118.55 3i18 h ILE 45 Ca 0.08 -0.98 0.10 0.00 1.00 0.00 0.00 64.86 65.06 3i18 h ILE 45 Cb -0.02 1.40 -0.08 0.00 -0.74 0.00 0.00 36.82 37.38 3i18 h ILE 45 CO -0.02 0.31 0.42 0.44 0.00 0.00 0.00 178.15 179.30 3i18 h ASP 46 N 0.23 0.57 -0.25 1.72 3.32 -0.51 -1.02 116.42 120.48 3i18 h ASP 46 Ca 0.07 0.06 -0.00 0.00 0.02 0.00 0.00 57.03 57.18 3i18 h ASP 46 Cb 0.46 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.96 3i18 h ASP 46 CO 0.02 0.31 0.15 0.22 -1.72 0.00 0.00 179.24 178.22 3i18 h TYR 47 N 0.69 0.32 -0.52 4.55 5.03 -0.99 -2.00 116.97 124.05 3i18 h TYR 47 Ca 0.39 0.00 0.02 0.00 2.58 0.00 0.00 58.73 61.73 3i18 h TYR 47 Cb 0.42 -0.11 -0.03 0.00 1.55 0.00 0.00 36.73 38.56 3i18 h TYR 47 CO -0.08 0.23 0.32 0.82 -1.32 0.00 0.00 178.16 178.13 3i18 h ILE 48 N 0.31 1.06 0.00 1.81 2.04 -0.98 -1.11 117.51 120.64 3i18 h ILE 48 Ca 0.09 -0.22 0.00 0.00 1.00 0.00 0.00 64.86 65.73 3i18 h ILE 48 Cb 0.00 0.37 0.00 0.00 -0.74 0.00 0.00 36.82 36.46 3i18 h ILE 48 CO -0.02 0.11 0.00 0.45 0.00 0.00 0.00 178.15 178.70 3i18 h HIS 49 N 0.63 0.00 -0.00 1.37 3.86 -0.84 -0.25 115.15 119.92 3i18 h HIS 49 Ca 0.21 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.42 3i18 h HIS 49 Cb 0.02 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.49 3i18 h HIS 49 CO -0.06 0.00 -0.07 -1.13 0.86 0.00 0.00 177.93 177.53 3i18 n SER 50 N -2.70 0.31 -2.74 2.45 3.41 -0.42 -4.84 113.62 109.09 3i18 n SER 50 Ca -0.01 -0.51 -0.05 0.00 -0.26 0.00 0.00 58.87 58.04 3i18 n SER 50 Cb 0.13 -0.12 0.02 0.00 -0.26 0.00 0.00 64.21 63.98 3i18 n SER 50 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3i18 n LYS 51 N -1.03 0.88 -4.32 4.33 4.76 -0.10 -5.11 118.16 117.57 3i18 n LYS 51 Ca 0.15 -0.78 -0.24 0.00 -2.87 0.00 0.00 58.31 54.57 3i18 n LYS 51 Cb 0.25 -0.07 -0.12 0.00 -1.84 0.00 0.00 35.03 33.25 3i18 n LYS 51 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 3i18 s LYS 52 N -2.68 1.21 0.30 1.97 1.02 -1.26 -4.79 119.74 115.51 3i18 s LYS 52 Ca 0.15 -1.25 -0.29 0.00 0.02 0.00 0.00 55.97 54.60 3i18 s LYS 52 Cb -0.01 -1.48 -0.12 0.00 -0.52 0.00 0.00 37.83 35.70 3i18 s LYS 52 CO 0.10 0.34 1.43 0.28 -0.92 0.00 0.00 175.35 176.58 3i18 n VAL 53 N 0.88 1.42 0.00 3.17 0.31 -1.26 -1.16 118.33 121.69 3i18 n VAL 53 Ca -0.18 -0.36 0.00 0.00 -0.01 0.00 0.00 64.34 63.80 3i18 n VAL 53 Cb 0.54 -1.70 0.00 0.00 -0.91 0.00 0.00 33.84 31.77 3i18 n VAL 53 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3i18 n GLY 54 N 1.52 2.82 3.74 2.92 0.00 -0.30 -4.99 105.19 110.89 3i18 n GLY 54 Ca 0.07 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.79 3i18 n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3i18 s ASP 55 N -1.25 3.79 -0.11 1.61 1.01 -0.31 -4.65 116.67 116.76 3i18 s ASP 55 Ca 0.00 1.54 0.02 0.00 0.71 0.00 0.00 52.55 54.82 3i18 s ASP 55 Cb 0.00 -2.23 -0.01 0.00 1.01 0.00 0.00 42.92 41.68 3i18 s ASP 55 CO 0.00 -2.45 -0.16 -0.89 0.21 0.00 0.00 175.17 171.88 3i18 s THR 56 N -2.95 2.78 -0.01 -1.27 2.01 -1.26 -0.50 115.64 114.45 3i18 s THR 56 Ca 0.63 -0.77 0.07 0.00 0.31 0.00 0.00 61.69 61.92 3i18 s THR 56 Cb -0.17 -2.13 -0.03 0.00 0.01 0.00 0.00 72.50 70.18 3i18 s THR 56 CO 0.56 0.54 -0.21 0.68 -0.69 0.00 0.00 174.62 175.51 3i18 s VAL 57 N 0.15 2.53 -0.20 3.82 -7.23 -0.33 -4.94 120.40 114.20 3i18 s VAL 57 Ca -0.09 -1.05 -0.19 0.00 -1.81 0.00 0.00 61.98 58.84 3i18 s VAL 57 Cb -0.15 -1.97 -0.03 0.00 0.56 0.00 0.00 36.38 34.78 3i18 s VAL 57 CO 0.05 0.50 0.55 -0.75 -0.31 0.00 0.00 175.10 175.14 3i18 s LYS 58 N -0.92 4.20 -0.16 4.82 2.20 -1.26 -1.17 119.74 127.44 3i18 s LYS 58 Ca 0.12 0.47 -0.00 0.00 -0.36 0.00 0.00 55.97 56.20 3i18 s LYS 58 Cb -0.10 -3.56 -0.00 0.00 -1.51 0.00 0.00 37.83 32.65 3i18 s LYS 58 CO 0.01 -0.17 -0.14 0.42 -0.36 0.00 0.00 175.35 175.11 3i18 s ILE 59 N 1.68 2.73 -0.22 5.43 -1.09 0.48 -0.33 121.20 129.89 3i18 s ILE 59 Ca 0.25 -0.74 -0.08 0.00 -2.23 0.00 0.00 60.65 57.86 3i18 s ILE 59 Cb -0.16 -2.16 -0.04 0.00 -1.58 0.00 0.00 42.46 38.53 3i18 s ILE 59 CO 0.10 0.51 0.07 0.20 -1.23 0.00 0.00 174.94 174.59 3i18 s ASN 60 N 0.86 5.43 0.13 3.58 -0.87 -0.66 -1.51 114.94 121.89 3i18 s ASN 60 Ca -0.04 -0.05 -0.11 0.00 -1.57 0.00 0.00 52.86 51.09 3i18 s ASN 60 Cb -0.15 -1.95 0.01 0.00 -0.02 0.00 0.00 41.25 39.13 3i18 s ASN 60 CO -0.01 0.07 0.28 -0.72 -2.57 0.00 0.00 177.10 174.16 3i18 s TYR 61 N 0.97 0.13 -0.16 2.20 1.13 -0.64 -0.93 117.35 120.05 3i18 s TYR 61 Ca 0.04 -0.51 -0.04 0.00 -1.41 0.00 0.00 57.07 55.15 3i18 s TYR 61 Cb -0.14 0.04 -0.03 0.00 -1.10 0.00 0.00 41.96 40.73 3i18 s TYR 61 CO 0.03 -0.65 -0.03 -1.59 -2.51 0.00 0.00 175.55 170.80 3i18 s LYS 62 N -3.88 3.66 -0.29 -3.49 -2.85 -0.38 0.87 119.74 113.37 3i18 s LYS 62 Ca 0.08 -0.52 0.01 0.00 -1.00 0.00 0.00 55.97 54.54 3i18 s LYS 62 Cb 0.03 -2.95 0.06 0.00 -2.06 0.00 0.00 37.83 32.91 3i18 s LYS 62 CO -0.08 0.19 -0.04 -1.58 0.10 0.00 0.00 175.35 173.94 3i18 s HIS 63 N 0.50 3.30 0.00 1.78 2.46 0.05 -2.81 115.29 120.56 3i18 s HIS 63 Ca -0.03 -2.16 0.00 0.00 0.47 0.00 0.00 55.06 53.35 3i18 s HIS 63 Cb -0.14 -2.10 0.00 0.00 -0.13 0.00 0.00 32.58 30.21 3i18 s HIS 63 CO 0.03 -0.85 0.00 0.41 -2.47 0.00 0.00 174.74 171.85 3i18 n GLY 64 N 4.51 1.44 2.44 1.59 0.00 -1.26 -2.55 105.19 111.35 3i18 n GLY 64 Ca -0.12 0.24 0.01 0.00 0.00 0.00 0.00 46.02 46.15 3i18 n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3i18 n ASP 65 N 5.33 1.30 -3.75 1.61 5.68 -1.26 -5.08 116.55 120.38 3i18 n ASP 65 Ca 0.00 -2.02 -0.12 0.00 -0.50 0.00 0.00 54.79 52.15 3i18 n ASP 65 Cb 0.00 -0.39 -0.12 0.00 -1.14 0.00 0.00 41.12 39.47 3i18 n ASP 65 CO 0.00 0.00 0.00 -0.54 -1.33 0.00 0.00 177.20 175.33 3i18 s LYS 66 N -2.59 0.30 -0.46 0.11 1.02 -1.06 -5.12 119.74 111.95 3i18 s LYS 66 Ca 0.28 0.48 -0.24 0.00 0.02 0.00 0.00 55.97 56.50 3i18 s LYS 66 Cb 0.34 0.06 0.03 0.00 -0.52 0.00 0.00 37.83 37.74 3i18 s LYS 66 CO -0.08 -0.09 0.86 -0.80 -0.92 0.00 0.00 175.35 174.32 3i18 s ASN 67 N 0.60 6.46 0.47 2.83 0.02 -1.26 -0.77 114.94 123.29 3i18 s ASN 67 Ca -0.04 0.01 0.08 0.00 -1.02 0.00 0.00 52.86 51.89 3i18 s ASN 67 Cb -0.05 -2.42 0.02 0.00 0.02 0.00 0.00 41.25 38.82 3i18 s ASN 67 CO -0.04 -0.98 0.49 -1.61 0.02 0.00 0.00 177.10 174.98 3i18 s GLU 68 N 3.53 2.48 -0.16 -0.60 0.41 0.25 -4.95 118.70 119.66 3i18 s GLU 68 Ca 0.34 -1.60 -0.13 0.00 -0.41 0.00 0.00 54.97 53.16 3i18 s GLU 68 Cb -0.11 -2.44 0.04 0.00 -1.78 0.00 0.00 34.13 29.85 3i18 s GLU 68 CO 0.25 -0.42 0.41 -1.14 -0.49 0.00 0.00 175.26 173.86 3i18 s GLN 69 N -4.30 0.45 0.06 1.61 0.74 -1.26 -1.62 119.66 115.34 3i18 s GLN 69 Ca 0.49 0.62 -0.27 0.00 0.05 0.00 0.00 55.36 56.26 3i18 s GLN 69 Cb -0.05 0.16 0.09 0.00 1.10 0.00 0.00 33.01 34.32 3i18 s GLN 69 CO 0.29 -0.08 0.77 0.00 -0.55 0.00 0.00 175.29 175.73 3i18 s ALA 70 N 0.53 -1.74 0.03 1.58 0.00 -0.57 -5.00 121.76 116.59 3i18 s ALA 70 Ca -0.03 0.82 -0.09 0.00 0.00 0.00 0.00 51.96 52.66 3i18 s ALA 70 Cb -0.04 0.58 -0.05 0.00 0.00 0.00 0.00 23.12 23.61 3i18 s ALA 70 CO -0.03 -0.71 0.34 -0.51 0.00 0.00 0.00 175.76 174.85 3i18 s ASP 71 N -2.55 6.61 -0.04 0.00 1.01 -1.26 -0.39 116.67 120.05 3i18 s ASP 71 Ca 0.03 0.73 0.01 0.00 0.71 0.00 0.00 52.55 54.03 3i18 s ASP 71 Cb -0.01 -2.15 0.02 0.00 1.01 0.00 0.00 42.92 41.78 3i18 s ASP 71 CO -0.10 0.24 -0.05 -0.63 0.21 0.00 0.00 175.17 174.84 3i18 s ILE 72 N -1.28 0.57 0.10 0.77 1.01 -0.32 -4.96 121.20 117.09 3i18 s ILE 72 Ca 0.28 -0.18 -0.26 0.00 0.00 0.00 0.00 60.65 60.49 3i18 s ILE 72 Cb -0.14 -0.57 -0.06 0.00 0.01 0.00 0.00 42.46 41.70 3i18 s ILE 72 CO 0.15 0.22 0.81 -0.75 0.00 0.00 0.00 174.94 175.37 3i18 s LYS 73 N 0.69 4.56 0.33 2.79 2.20 -1.26 -1.19 119.74 127.86 3i18 s LYS 73 Ca -0.10 1.17 -0.26 0.00 -0.36 0.00 0.00 55.97 56.42 3i18 s LYS 73 Cb -0.13 -3.33 -0.10 0.00 -1.51 0.00 0.00 37.83 32.76 3i18 s LYS 73 CO 0.00 0.36 0.97 -0.51 -0.36 0.00 0.00 175.35 175.81 3i18 s LEU 74 N -0.39 4.35 0.48 5.43 1.43 0.35 -4.69 118.68 125.63 3i18 s LEU 74 Ca 0.39 1.90 0.02 0.00 -1.03 0.00 0.00 54.13 55.41 3i18 s LEU 74 Cb -0.22 -3.99 -0.01 0.00 0.03 0.00 0.00 46.19 42.00 3i18 s LEU 74 CO 0.25 -0.12 0.07 0.28 0.23 0.00 0.00 176.35 177.06 3i18 s THR 75 N -1.57 0.81 -0.07 5.49 -1.32 -0.27 -1.14 115.64 117.56 3i18 s THR 75 Ca 0.50 -2.00 -0.24 0.00 -1.21 0.00 0.00 61.69 58.74 3i18 s THR 75 Cb -0.20 -2.16 -0.03 0.00 -1.51 0.00 0.00 72.50 68.59 3i18 s THR 75 CO 0.26 0.00 0.72 0.00 -2.21 0.00 0.00 174.62 173.39 3i18 s ALA 76 N -3.02 3.35 -2.38 11.08 0.00 -1.26 -0.90 121.76 128.62 3i18 s ALA 76 Ca 0.11 0.14 0.19 0.00 0.00 0.00 0.00 51.96 52.40 3i18 s ALA 76 Cb 0.01 -3.00 0.17 0.00 0.00 0.00 0.00 23.12 20.30 3i18 s ALA 76 CO 0.07 -0.17 1.12 0.44 0.00 0.00 0.00 175.76 177.23 3i18 n ILE 77 N 3.89 0.04 -3.77 0.00 -6.64 0.34 -4.88 119.36 108.33 3i18 n ILE 77 Ca -0.00 -0.52 -0.10 0.00 -1.77 0.00 0.00 62.75 60.36 3i18 n ILE 77 Cb 0.51 1.37 -0.04 0.00 -1.44 0.00 0.00 39.64 40.04 3i18 n ILE 77 CO 0.00 0.00 0.00 1.51 -1.77 0.00 0.00 176.55 176.29 3i18 s ASP 78 N -1.59 -0.22 0.22 7.28 3.84 -1.26 -4.54 116.67 120.41 3i18 s ASP 78 Ca 0.23 -0.54 0.17 0.00 -0.00 0.00 0.00 52.55 52.41 3i18 s ASP 78 Cb 0.16 0.56 0.85 0.00 -1.38 0.00 0.00 42.92 43.11 3i18 s ASP 78 CO 0.24 -1.03 1.51 2.29 -0.00 0.00 0.00 175.17 178.18 3i18 n LYS 79 N -0.32 0.11 0.00 2.11 2.85 -1.26 -1.25 118.16 120.40 3i18 n LYS 79 Ca -0.10 0.55 0.13 0.00 -1.05 0.00 0.00 58.31 57.85 3i18 n LYS 79 Cb 0.62 -1.82 0.45 0.00 -0.65 0.00 0.00 35.03 33.64 3i18 n LYS 79 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3i18 n LYS 80 N -2.04 1.09 -0.60 -1.58 4.76 -1.26 -4.94 118.16 113.59 3i18 n LYS 80 Ca -0.00 -0.62 0.00 0.00 -2.87 0.00 0.00 58.31 54.82 3i18 n LYS 80 Cb 0.06 -1.49 0.00 0.00 -1.84 0.00 0.00 35.03 31.77 3i18 n LYS 80 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3i18 n GLY 81 N 1.28 0.67 3.72 0.72 0.00 -0.38 -5.03 105.19 106.17 3i18 n GLY 81 Ca 0.15 -0.30 -0.42 0.00 0.00 0.00 0.00 46.02 45.44 3i18 n GLY 81 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i18 s THR 82 N -2.00 2.49 0.44 2.61 2.01 -1.26 -4.78 115.64 115.15 3i18 s THR 82 Ca 0.00 0.33 -0.23 0.00 0.31 0.00 0.00 61.69 62.09 3i18 s THR 82 Cb 0.00 -3.21 -0.08 0.00 0.01 0.00 0.00 72.50 69.22 3i18 s THR 82 CO 0.00 0.02 1.13 -2.84 -0.69 0.00 0.00 174.62 172.25 3i18 s PRO 83 N 1.28 3.87 0.10 4.92 0.02 -1.26 -0.51 135.00 143.42 3i18 s PRO 83 Ca 0.72 1.71 -0.25 0.00 0.02 0.00 0.00 61.00 63.19 3i18 s PRO 83 Cb -0.45 -2.45 0.08 0.00 0.02 0.00 0.00 34.50 31.70 3i18 s PRO 83 CO 0.32 -0.44 0.76 0.20 -0.33 0.00 0.00 177.00 177.51 3i18 s GLY 84 N -1.41 -0.48 0.10 0.52 0.00 -0.08 -4.58 107.32 101.39 3i18 s GLY 84 Ca 0.62 0.60 0.06 0.00 0.00 0.00 0.00 44.72 45.99 3i18 s GLY 84 CO 0.33 0.19 1.19 -2.22 0.00 0.00 0.00 173.10 172.60 3i18 h ILE 85 N 2.00 1.60 0.00 0.90 2.04 -1.78 -0.71 117.51 121.56 3i18 h ILE 85 Ca -0.27 -3.30 0.00 0.00 1.00 0.00 0.00 64.86 62.29 3i18 h ILE 85 Cb 1.27 2.82 0.00 0.00 -0.74 0.00 0.00 36.82 40.17 3i18 h ILE 85 CO 0.33 0.92 0.00 0.61 0.00 0.00 0.00 178.15 180.01 3i18 n GLY 86 N 1.40 0.86 3.10 5.37 0.00 0.11 -4.29 105.19 111.75 3i18 n GLY 86 Ca -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.91 3i18 n GLY 86 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3i18 s ILE 87 N -1.70 0.26 0.13 -0.61 -4.36 -0.34 -0.94 121.20 113.64 3i18 s ILE 87 Ca 0.00 -1.83 0.07 0.00 -0.26 0.00 0.00 60.65 58.62 3i18 s ILE 87 Cb 0.00 -1.59 -0.04 0.00 1.25 0.00 0.00 42.46 42.08 3i18 s ILE 87 CO 0.00 -0.93 -0.05 0.42 0.24 0.00 0.00 174.94 174.63 3i18 s THR 88 N -3.90 3.61 0.18 8.37 -4.23 -0.32 -0.14 115.64 119.21 3i18 s THR 88 Ca 0.09 -1.29 0.09 0.00 -1.18 0.00 0.00 61.69 59.40 3i18 s THR 88 Cb 0.08 -2.75 -0.04 0.00 1.34 0.00 0.00 72.50 71.13 3i18 s THR 88 CO -0.08 0.02 -0.14 -0.76 -0.54 0.00 0.00 174.62 173.12 3i18 s LEU 89 N -2.53 2.81 0.54 4.79 1.43 -1.26 -3.13 118.68 121.33 3i18 s LEU 89 Ca 0.25 -0.65 0.21 0.00 -1.03 0.00 0.00 54.13 52.91 3i18 s LEU 89 Cb -0.10 -1.52 1.45 0.00 0.03 0.00 0.00 46.19 46.05 3i18 s LEU 89 CO 0.16 0.12 2.18 0.58 0.23 0.00 0.00 176.35 179.62 3i18 h VAL 90 N 2.96 0.84 0.00 -1.59 2.07 -1.71 -0.35 116.25 118.46 3i18 h VAL 90 Ca -0.47 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.03 3i18 h VAL 90 Cb 1.20 0.99 -0.00 0.00 -1.52 0.00 0.00 31.29 31.96 3i18 h VAL 90 CO 0.52 0.00 -0.07 -0.78 0.02 0.00 0.00 177.57 177.25 3i18 h ASP 91 N 0.00 0.00 0.12 0.57 3.58 -1.96 -2.04 116.42 116.69 3i18 h ASP 91 Ca 0.01 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.45 3i18 h ASP 91 Cb 0.03 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.08 3i18 h ASP 91 CO -0.00 0.07 -0.04 0.44 -2.88 0.00 0.00 179.24 176.84 3i18 h ASP 92 N 0.00 0.00 0.00 2.28 3.32 -1.47 -3.53 116.42 117.02 3i18 h ASP 92 Ca -0.00 0.00 -0.48 0.00 0.02 0.00 0.00 57.03 56.57 3i18 h ASP 92 Cb 0.34 0.00 0.04 0.00 0.22 0.00 0.00 39.33 39.93 3i18 h ASP 92 CO 0.01 0.04 2.23 0.18 -1.72 0.00 0.00 179.24 179.97 3i18 n LEU 93 N -3.72 3.80 -0.77 1.55 4.77 -0.77 -5.09 117.00 116.76 3i18 n LEU 93 Ca -0.03 -2.61 0.00 0.00 -0.03 0.00 0.00 56.01 53.35 3i18 n LEU 93 Cb 0.13 -1.00 0.00 0.00 -2.33 0.00 0.00 43.42 40.22 3i18 n LEU 93 CO 0.28 -0.19 -0.16 1.41 -1.33 0.00 0.00 177.39 177.40 3i18 n HIS 98 N 6.08 -1.62 -4.42 -1.77 -0.00 -1.26 -5.20 115.22 107.03 3i18 n HIS 98 Ca 0.43 0.90 -0.21 0.00 -0.00 0.00 0.00 57.72 58.83 3i18 n HIS 98 Cb 0.26 -2.36 -0.10 0.00 -0.00 0.00 0.00 29.99 27.79 3i18 n HIS 98 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 3i18 s HIS 99 N -0.89 1.98 -0.65 4.41 0.09 -1.26 -4.86 115.29 114.11 3i18 s HIS 99 Ca 0.00 -0.56 0.05 0.00 -0.00 0.00 0.00 55.06 54.56 3i18 s HIS 99 Cb 0.00 -1.00 0.04 0.00 -0.00 0.00 0.00 32.58 31.62 3i18 s HIS 99 CO 0.00 0.43 0.66 0.72 -0.00 0.00 0.00 174.74 176.56