#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ic3 s ALA 0 N 0.00 3.66 0.00 -2.53 0.00 -1.26 -5.16 121.76 116.48 3ic3 s ALA 0 Ca 0.00 -3.04 0.00 0.00 0.00 0.00 0.00 51.96 48.92 3ic3 s ALA 0 Cb 0.00 -4.05 0.00 0.00 0.00 0.00 0.00 23.12 19.07 3ic3 s ALA 0 CO 0.00 -2.86 0.00 0.25 0.00 0.00 0.00 175.76 173.15 3ic3 n THR 2 N 5.05 0.00 -3.38 0.00 -2.24 -1.26 -5.24 114.28 107.21 3ic3 n THR 2 Ca 0.29 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.97 3ic3 n THR 2 Cb 0.46 0.24 0.01 0.00 -2.10 0.00 0.00 70.33 68.95 3ic3 n THR 2 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3ic3 n GLY 3 N 0.00 2.50 3.63 3.38 0.00 -1.26 -5.12 105.19 108.33 3ic3 n GLY 3 Ca 0.00 -2.20 -0.29 0.00 0.00 0.00 0.00 46.02 43.53 3ic3 n GLY 3 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3ic3 s PRO 4 N -3.01 0.43 -0.91 1.61 0.04 -1.26 -4.91 135.00 126.98 3ic3 s PRO 4 Ca 0.18 0.90 -0.24 0.00 0.04 0.00 0.00 61.00 61.88 3ic3 s PRO 4 Cb -0.01 -1.71 0.01 0.00 0.04 0.00 0.00 34.50 32.83 3ic3 s PRO 4 CO 0.12 -2.83 1.60 0.21 0.04 0.00 0.00 177.00 176.14 3ic3 s LYS 5 N -4.75 3.16 0.59 4.56 2.47 -1.26 -4.98 119.74 119.53 3ic3 s LYS 5 Ca 0.66 -0.61 -0.09 0.00 -1.56 0.00 0.00 55.97 54.36 3ic3 s LYS 5 Cb -0.21 -5.03 -0.03 0.00 -1.46 0.00 0.00 37.83 31.10 3ic3 s LYS 5 CO 0.60 -2.58 0.95 -0.65 0.16 0.00 0.00 175.35 173.83 3ic3 s GLN 6 N 5.84 3.43 -0.02 4.03 -0.21 -1.26 -5.08 119.66 126.39 3ic3 s GLN 6 Ca 0.53 0.48 -0.14 0.00 0.02 0.00 0.00 55.36 56.25 3ic3 s GLN 6 Cb -0.04 -2.18 -0.05 0.00 1.00 0.00 0.00 33.01 31.74 3ic3 s GLN 6 CO -0.01 -0.53 0.39 -0.65 -2.12 0.00 0.00 175.29 172.36 3ic3 s GLN 7 N -5.05 3.91 0.69 2.91 -1.52 -1.26 -5.09 119.66 114.25 3ic3 s GLN 7 Ca 0.53 0.36 -0.12 0.00 -1.95 0.00 0.00 55.36 54.18 3ic3 s GLN 7 Cb -0.11 -3.23 0.01 0.00 -0.22 0.00 0.00 33.01 29.46 3ic3 s GLN 7 CO 0.50 0.66 1.08 -2.14 -0.25 0.00 0.00 175.29 175.14 3ic3 s PRO 8 N -0.95 2.81 0.28 2.91 0.02 -1.26 -4.99 135.00 133.82 3ic3 s PRO 8 Ca 0.23 1.14 -0.30 0.00 0.02 0.00 0.00 61.00 62.09 3ic3 s PRO 8 Cb -0.16 -1.97 -0.13 0.00 0.02 0.00 0.00 34.50 32.26 3ic3 s PRO 8 CO 0.12 -1.21 1.31 1.28 -0.33 0.00 0.00 177.00 178.18 3ic3 n LEU 9 N -2.89 3.07 -4.71 -5.54 4.77 -1.26 -4.92 117.00 105.52 3ic3 n LEU 9 Ca 0.09 1.17 -0.41 0.00 -0.03 0.00 0.00 56.01 56.83 3ic3 n LEU 9 Cb 0.53 -1.43 0.01 0.00 -2.33 0.00 0.00 43.42 40.20 3ic3 n LEU 9 CO 0.52 -0.61 0.92 -2.65 -1.33 0.00 0.00 177.39 174.23 3ic3 n PRO 10 N 1.36 2.02 -0.12 3.23 -0.02 -1.26 -4.86 135.00 135.36 3ic3 n PRO 10 Ca 0.09 0.72 0.16 0.00 -2.02 0.00 0.00 63.50 62.45 3ic3 n PRO 10 Cb 0.33 -2.41 0.54 0.00 -0.02 0.00 0.00 33.50 31.94 3ic3 n PRO 10 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3ic3 h PRO 11 N 2.20 0.32 0.00 0.52 0.11 -1.98 -1.12 132.00 132.05 3ic3 h PRO 11 Ca -0.48 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3ic3 h PRO 11 Cb 1.29 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3ic3 h PRO 11 CO 0.60 0.21 0.00 -0.40 -0.21 0.00 0.00 178.00 178.20 3ic3 n ASP 12 N -4.45 0.38 0.02 -2.05 5.75 -1.26 -2.72 116.55 112.22 3ic3 n ASP 12 Ca 0.13 0.57 -0.00 0.00 -0.01 0.00 0.00 54.79 55.47 3ic3 n ASP 12 Cb 0.53 -0.66 -0.09 0.00 -1.03 0.00 0.00 41.12 39.87 3ic3 n ASP 12 CO 0.00 0.00 0.00 0.52 -0.11 0.00 0.00 177.20 177.61 3ic3 n VAL 13 N -1.89 1.16 -1.70 2.12 0.31 -0.44 -4.83 118.33 113.06 3ic3 n VAL 13 Ca 0.04 -0.70 -0.44 0.00 -0.01 0.00 0.00 64.34 63.24 3ic3 n VAL 13 Cb 0.28 -0.70 -0.03 0.00 -0.91 0.00 0.00 33.84 32.48 3ic3 n VAL 13 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3ic3 n GLU 14 N -2.85 2.45 -0.91 5.55 1.02 -1.10 -1.63 120.64 123.16 3ic3 n GLU 14 Ca -0.11 0.88 0.00 0.00 -0.02 0.00 0.00 57.16 57.91 3ic3 n GLU 14 Cb 0.85 -2.67 0.00 0.00 -0.02 0.00 0.00 31.44 29.60 3ic3 n GLU 14 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ic3 n GLY 15 N 3.35 0.56 3.41 0.62 0.00 -1.26 -4.99 105.19 106.89 3ic3 n GLY 15 Ca 0.15 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.73 3ic3 n GLY 15 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3ic3 s ARG 16 N -0.41 3.05 0.61 1.61 1.81 -0.65 -4.92 118.95 120.05 3ic3 s ARG 16 Ca 0.00 -1.13 0.38 0.00 -1.72 0.00 0.00 55.73 53.26 3ic3 s ARG 16 Cb 0.00 -4.12 1.95 0.00 -0.45 0.00 0.00 34.95 32.33 3ic3 s ARG 16 CO 0.00 -1.14 2.21 1.49 -0.68 0.00 0.00 175.30 177.18 3ic3 h GLU 17 N 8.88 0.00 -0.01 3.54 4.22 -1.94 -2.25 114.58 127.02 3ic3 h GLU 17 Ca -0.28 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.16 3ic3 h GLU 17 Cb 1.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.35 3ic3 h GLU 17 CO 0.93 0.02 -0.30 -0.40 -2.18 0.00 0.00 179.01 177.07 3ic3 n ASP 18 N -3.20 0.88 -4.71 1.04 5.75 -1.26 -4.87 116.55 110.18 3ic3 n ASP 18 Ca -0.02 -0.73 -0.42 0.00 -0.01 0.00 0.00 54.79 53.62 3ic3 n ASP 18 Cb 0.17 0.14 -0.03 0.00 -1.03 0.00 0.00 41.12 40.37 3ic3 n ASP 18 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3ic3 s ALA 19 N -2.61 3.30 -0.12 2.12 0.00 -0.85 -5.04 121.76 118.56 3ic3 s ALA 19 Ca 0.22 0.71 0.03 0.00 0.00 0.00 0.00 51.96 52.91 3ic3 s ALA 19 Cb 0.19 -3.40 0.01 0.00 0.00 0.00 0.00 23.12 19.91 3ic3 s ALA 19 CO 0.56 -0.36 -0.21 0.42 0.00 0.00 0.00 175.76 176.16 3ic3 s ILE 20 N 1.09 1.93 -0.23 0.00 1.01 -1.26 -5.03 121.20 118.70 3ic3 s ILE 20 Ca 0.56 -0.92 -0.29 0.00 0.00 0.00 0.00 60.65 60.00 3ic3 s ILE 20 Cb -0.26 -1.71 -0.01 0.00 0.01 0.00 0.00 42.46 40.50 3ic3 s ILE 20 CO 0.28 0.53 1.38 -0.70 0.00 0.00 0.00 174.94 176.43 3ic3 s GLU 21 N 0.71 3.99 0.00 2.79 2.12 -1.26 -4.89 118.70 122.15 3ic3 s GLU 21 Ca -0.11 1.50 -0.19 0.00 0.36 0.00 0.00 54.97 56.53 3ic3 s GLU 21 Cb -0.16 -3.89 -0.27 0.00 0.26 0.00 0.00 34.13 30.07 3ic3 s GLU 21 CO 0.01 -1.04 1.05 0.28 -0.54 0.00 0.00 175.26 175.02 3ic3 h VAL 22 N 5.86 1.42 -1.91 3.70 2.07 -1.98 -3.48 116.25 121.93 3ic3 h VAL 22 Ca -0.29 -2.27 -0.03 0.00 0.82 0.00 0.00 66.70 64.94 3ic3 h VAL 22 Cb 1.12 2.77 -0.20 0.00 -1.52 0.00 0.00 31.29 33.46 3ic3 h VAL 22 CO 1.01 0.66 0.28 -1.48 0.02 0.00 0.00 177.57 178.05 3ic3 s LEU 23 N -8.13 -0.59 -0.05 2.57 2.34 -1.26 -4.41 118.68 109.15 3ic3 s LEU 23 Ca -0.13 0.63 0.03 0.00 0.06 0.00 0.00 54.13 54.73 3ic3 s LEU 23 Cb 0.03 2.38 0.00 0.00 -0.56 0.00 0.00 46.19 48.04 3ic3 s LEU 23 CO 0.85 -0.55 -0.14 -0.13 -1.06 0.00 0.00 176.35 175.31 3ic3 s ARG 24 N -1.20 1.69 -0.04 1.48 0.52 -0.45 -4.99 118.95 115.96 3ic3 s ARG 24 Ca -0.09 -0.50 0.03 0.00 -0.52 0.00 0.00 55.73 54.66 3ic3 s ARG 24 Cb -0.00 -1.43 0.00 0.00 0.52 0.00 0.00 34.95 34.04 3ic3 s ARG 24 CO 0.08 0.13 -0.13 0.00 0.02 0.00 0.00 175.30 175.39 3ic3 s ALA 25 N 0.33 1.25 0.01 2.13 0.00 -1.26 -0.45 121.76 123.77 3ic3 s ALA 25 Ca -0.09 -0.52 0.07 0.00 0.00 0.00 0.00 51.96 51.42 3ic3 s ALA 25 Cb -0.13 -0.45 -0.02 0.00 0.00 0.00 0.00 23.12 22.52 3ic3 s ALA 25 CO 0.03 0.20 -0.22 -0.06 0.00 0.00 0.00 175.76 175.71 3ic3 s PHE 26 N 0.20 1.93 -0.01 0.00 0.40 0.06 -4.99 117.98 115.57 3ic3 s PHE 26 Ca -0.05 -0.37 -0.22 0.00 -0.60 0.00 0.00 56.93 55.69 3ic3 s PHE 26 Cb -0.11 -1.21 -0.05 0.00 0.51 0.00 0.00 43.02 42.16 3ic3 s PHE 26 CO 0.02 0.02 0.64 0.08 0.70 0.00 0.00 175.22 176.68 3ic3 s VAL 27 N -0.62 4.91 -0.25 -0.44 1.01 -1.26 -0.85 120.40 122.90 3ic3 s VAL 27 Ca 0.08 1.34 -0.14 0.00 0.00 0.00 0.00 61.98 63.27 3ic3 s VAL 27 Cb -0.09 -3.98 0.08 0.00 0.00 0.00 0.00 36.38 32.39 3ic3 s VAL 27 CO 0.00 0.37 0.61 -0.22 0.00 0.00 0.00 175.10 175.87 3ic3 s LEU 28 N 0.06 -0.72 -1.53 3.92 2.96 -0.70 -4.96 118.68 117.72 3ic3 s LEU 28 Ca 0.33 1.35 -0.11 0.00 -0.22 0.00 0.00 54.13 55.48 3ic3 s LEU 28 Cb -0.18 2.10 0.08 0.00 0.50 0.00 0.00 46.19 48.68 3ic3 s LEU 28 CO 0.18 -0.23 0.80 0.47 -1.32 0.00 0.00 176.35 176.25 3ic3 n ASP 29 N 4.33 -3.14 -0.41 3.68 8.00 -1.26 -0.91 116.55 126.85 3ic3 n ASP 29 Ca -0.21 -0.88 -0.05 0.00 0.71 0.00 0.00 54.79 54.36 3ic3 n ASP 29 Cb 0.58 -3.47 -0.02 0.00 -0.02 0.00 0.00 41.12 38.18 3ic3 n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3ic3 n GLY 30 N -1.65 0.77 0.00 0.44 0.00 -1.26 -4.95 105.19 98.54 3ic3 n GLY 30 Ca -0.06 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.44 3ic3 n GLY 30 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ic3 n GLY 31 N -1.97 3.70 3.20 -0.02 0.00 -0.09 -5.18 105.19 104.83 3ic3 n GLY 31 Ca -0.05 -1.19 -0.23 0.00 0.00 0.00 0.00 46.02 44.54 3ic3 n GLY 31 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ic3 s LEU 32 N 0.00 2.15 -0.14 0.99 1.43 -1.26 -1.71 118.68 120.13 3ic3 s LEU 32 Ca 0.00 -0.46 0.01 0.00 -1.03 0.00 0.00 54.13 52.64 3ic3 s LEU 32 Cb 0.00 -0.83 0.02 0.00 0.03 0.00 0.00 46.19 45.41 3ic3 s LEU 32 CO 0.00 0.12 -0.15 -0.55 0.23 0.00 0.00 176.35 176.00 3ic3 s SER 33 N -1.04 2.67 -0.00 2.29 0.15 -0.03 -4.95 113.70 112.79 3ic3 s SER 33 Ca 0.05 -0.49 0.07 0.00 0.70 0.00 0.00 55.95 56.29 3ic3 s SER 33 Cb -0.08 -1.18 -0.02 0.00 -1.71 0.00 0.00 66.02 63.03 3ic3 s SER 33 CO 0.01 -0.03 -0.22 -0.63 1.20 0.00 0.00 173.24 173.57 3ic3 s ILE 34 N 1.34 1.78 -0.20 6.45 1.01 -1.26 -0.76 121.20 129.56 3ic3 s ILE 34 Ca 0.02 -1.03 -0.03 0.00 0.00 0.00 0.00 60.65 59.61 3ic3 s ILE 34 Cb -0.13 -1.50 -0.01 0.00 0.01 0.00 0.00 42.46 40.83 3ic3 s ILE 34 CO -0.08 0.44 -0.06 0.00 0.00 0.00 0.00 174.94 175.24 3ic3 s ALA 35 N -0.59 2.77 0.00 9.38 0.00 0.40 -4.98 121.76 128.74 3ic3 s ALA 35 Ca 0.09 -1.11 0.00 0.00 0.00 0.00 0.00 51.96 50.94 3ic3 s ALA 35 Cb -0.09 -1.60 0.00 0.00 0.00 0.00 0.00 23.12 21.44 3ic3 s ALA 35 CO -0.00 -0.29 0.00 1.19 0.00 0.00 0.00 175.76 176.65 3ic3 n PHE 36 N 4.54 0.00 -0.10 0.00 3.72 -1.26 -1.33 117.46 123.02 3ic3 n PHE 36 Ca -0.18 0.00 -0.16 0.00 -0.05 0.00 0.00 57.45 57.06 3ic3 n PHE 36 Cb 0.51 0.00 -0.09 0.00 -0.94 0.00 0.00 39.48 38.96 3ic3 n PHE 36 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 3ic3 n ARG 38 N 0.00 0.49 -2.25 -1.08 3.00 -1.26 -4.99 116.66 110.56 3ic3 n ARG 38 Ca 0.00 0.13 -0.36 0.00 -0.01 0.00 0.00 57.85 57.61 3ic3 n ARG 38 Cb 0.00 -1.37 -0.01 0.00 0.00 0.00 0.00 32.46 31.09 3ic3 n ARG 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 3ic3 s ALA 39 N -2.40 2.88 -0.12 7.54 0.00 -1.26 -4.99 121.76 123.41 3ic3 s ALA 39 Ca -0.27 0.90 -0.04 0.00 0.00 0.00 0.00 51.96 52.54 3ic3 s ALA 39 Cb 0.08 -3.38 -0.25 0.00 0.00 0.00 0.00 23.12 19.57 3ic3 s ALA 39 CO 0.44 -0.70 0.35 0.34 0.00 0.00 0.00 175.76 176.19 3ic3 n PHE 40 N -0.76 1.15 0.00 0.00 7.35 -1.26 -5.02 117.46 118.93 3ic3 n PHE 40 Ca 0.09 0.26 0.00 0.00 -0.76 0.00 0.00 57.45 57.03 3ic3 n PHE 40 Cb 0.49 -1.15 0.00 0.00 0.35 0.00 0.00 39.48 39.17 3ic3 n PHE 40 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 3ic3 n GLU 41 N -3.43 0.00 -3.48 -4.13 1.02 -1.26 -4.73 120.64 104.64 3ic3 n GLU 41 Ca -0.32 0.00 -0.14 0.00 -0.02 0.00 0.00 57.16 56.68 3ic3 n GLU 41 Cb 1.05 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 32.43 3ic3 n GLU 41 CO 0.00 0.00 0.00 0.16 1.18 0.00 0.00 177.13 178.47 3ic3 s ASP 42 N -4.00 -0.57 0.42 1.62 1.47 -1.26 -5.05 116.67 109.31 3ic3 s ASP 42 Ca 0.00 0.23 0.14 0.00 1.18 0.00 0.00 52.55 54.10 3ic3 s ASP 42 Cb 0.00 0.56 0.91 0.00 -0.34 0.00 0.00 42.92 44.06 3ic3 s ASP 42 CO 0.00 -0.83 1.94 1.55 0.68 0.00 0.00 175.17 178.51 3ic3 h PRO 43 N 2.41 0.00 -1.87 2.11 0.13 -2.05 -3.25 132.00 129.47 3ic3 h PRO 43 Ca -0.31 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 3ic3 h PRO 43 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 3ic3 h PRO 43 CO 0.39 0.24 0.00 0.39 -0.23 0.00 0.00 178.00 178.79 3ic3 n GLU 44 N -4.25 0.22 0.00 0.86 4.71 -1.26 -1.84 120.64 119.07 3ic3 n GLU 44 Ca -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.13 3ic3 n GLU 44 Cb 0.30 -1.39 0.00 0.00 -1.01 0.00 0.00 31.44 29.33 3ic3 n GLU 44 CO 0.00 0.00 0.00 0.91 0.09 0.00 0.00 177.13 178.13 3ic3 n TRP 46 N 1.30 0.00 -0.18 -0.32 7.02 -1.23 -0.89 117.44 123.14 3ic3 n TRP 46 Ca 0.00 0.00 -0.08 0.00 -1.02 0.00 0.00 57.50 56.40 3ic3 n TRP 46 Cb 0.11 0.00 0.02 0.00 -2.42 0.00 0.00 31.31 29.01 3ic3 n TRP 46 CO 0.00 0.00 0.00 0.78 -2.02 0.00 0.00 177.69 176.45 3ic3 h GLY 47 N 0.00 0.76 1.06 6.99 0.00 -1.69 -1.17 103.07 109.03 3ic3 h GLY 47 Ca 0.00 -0.35 -0.07 0.00 0.00 0.00 0.00 47.33 46.91 3ic3 h GLY 47 CO 0.00 0.34 0.17 1.41 0.00 0.00 0.00 176.54 178.45 3ic3 h LEU 48 N 0.68 1.06 -0.35 3.11 3.38 -1.30 -1.58 115.31 120.31 3ic3 h LEU 48 Ca 0.18 -0.23 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 3ic3 h LEU 48 Cb 0.06 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.51 3ic3 h LEU 48 CO -0.03 1.02 0.19 0.25 0.09 0.00 0.00 178.44 179.97 3ic3 h LEU 49 N 1.05 0.44 -0.21 1.67 5.85 -1.76 -0.41 115.31 121.94 3ic3 h LEU 49 Ca 0.22 -0.09 -0.00 0.00 0.84 0.00 0.00 57.88 58.85 3ic3 h LEU 49 Cb 0.37 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.28 3ic3 h LEU 49 CO 0.00 0.40 0.13 -0.07 -0.34 0.00 0.00 178.44 178.56 3ic3 h LEU 50 N 0.45 0.26 -0.48 2.25 3.38 -1.07 -1.55 115.31 118.54 3ic3 h LEU 50 Ca 0.12 -0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 3ic3 h LEU 50 Cb 0.06 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 3ic3 h LEU 50 CO -0.02 0.23 0.27 0.58 0.09 0.00 0.00 178.44 179.59 3ic3 h VAL 51 N 0.26 1.17 -0.35 1.22 2.07 -1.16 -0.12 116.25 119.34 3ic3 h VAL 51 Ca 0.08 -0.41 -0.01 0.00 0.82 0.00 0.00 66.70 67.18 3ic3 h VAL 51 Cb 0.02 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 30.33 3ic3 h VAL 51 CO -0.01 0.17 0.19 0.44 0.02 0.00 0.00 177.57 178.38 3ic3 h ASP 52 N 0.64 0.43 -0.28 0.57 3.32 -0.93 0.36 116.42 120.53 3ic3 h ASP 52 Ca 0.17 -0.09 -0.02 0.00 0.02 0.00 0.00 57.03 57.11 3ic3 h ASP 52 Cb 0.04 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.47 3ic3 h ASP 52 CO -0.03 0.40 0.09 0.40 -1.72 0.00 0.00 179.24 178.38 3ic3 h ILE 53 N 0.43 1.20 -0.57 0.35 2.04 -1.15 -1.06 117.51 118.75 3ic3 h ILE 53 Ca 0.12 -0.65 -0.01 0.00 1.00 0.00 0.00 64.86 65.32 3ic3 h ILE 53 Cb 0.06 1.09 -0.03 0.00 -0.74 0.00 0.00 36.82 37.21 3ic3 h ILE 53 CO -0.02 0.21 0.31 0.00 0.00 0.00 0.00 178.15 178.65 3ic3 h ALA 54 N 0.92 0.73 -0.21 1.87 0.00 -0.74 0.61 119.26 122.44 3ic3 h ALA 54 Ca 0.09 -0.10 -0.17 0.00 0.00 0.00 0.00 54.91 54.73 3ic3 h ALA 54 Cb 0.25 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 3ic3 h ALA 54 CO -0.00 0.25 -0.57 0.00 0.00 0.00 0.00 179.25 178.92 3ic3 h ARG 55 N 0.77 0.65 -0.27 0.00 3.08 -0.90 -0.54 114.38 117.17 3ic3 h ARG 55 Ca 0.20 -0.43 -0.02 0.00 0.07 0.00 0.00 59.98 59.81 3ic3 h ARG 55 Cb 0.05 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.15 3ic3 h ARG 55 CO -0.03 1.05 0.10 1.25 -1.07 0.00 0.00 179.97 181.27 3ic3 h HIS 56 N 0.50 0.41 -0.75 3.04 2.76 -1.01 -2.23 115.15 117.87 3ic3 h HIS 56 Ca 0.00 -0.03 0.01 0.00 -2.20 0.00 0.00 60.37 58.15 3ic3 h HIS 56 Cb 1.14 -0.12 -0.04 0.00 1.55 0.00 0.00 27.41 29.95 3ic3 h HIS 56 CO 0.06 0.42 0.50 0.00 -1.30 0.00 0.00 177.93 177.60 3ic3 h ALA 57 N 0.95 0.96 -0.57 5.26 0.00 -0.68 -1.90 119.26 123.27 3ic3 h ALA 57 Ca 0.09 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 3ic3 h ALA 57 Cb 0.19 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 3ic3 h ALA 57 CO -0.01 0.38 0.25 0.00 0.00 0.00 0.00 179.25 179.87 3ic3 h ALA 58 N 1.27 0.74 -0.20 0.00 0.00 -1.05 0.13 119.26 120.17 3ic3 h ALA 58 Ca 0.28 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 55.05 3ic3 h ALA 58 Cb -0.11 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 3ic3 h ALA 58 CO -0.06 0.33 0.11 0.00 0.00 0.00 0.00 179.25 179.63 3ic3 h ARG 59 N 0.78 0.22 -0.51 0.00 3.08 -1.10 0.44 114.38 117.28 3ic3 h ARG 59 Ca 0.19 -0.01 -0.09 0.00 0.07 0.00 0.00 59.98 60.15 3ic3 h ARG 59 Cb 0.16 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.14 3ic3 h ARG 59 CO -0.02 0.15 -0.02 0.77 -1.07 0.00 0.00 179.97 179.77 3ic3 h SER 60 N 0.23 0.85 -0.52 7.04 0.02 -1.15 -2.17 113.55 117.85 3ic3 h SER 60 Ca 0.08 -0.23 -0.06 0.00 -0.84 0.00 0.00 61.79 60.74 3ic3 h SER 60 Cb 0.00 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.29 3ic3 h SER 60 CO -0.04 0.93 0.11 0.22 -1.14 0.00 0.00 176.83 176.90 3ic3 h TYR 61 N 0.81 0.89 -0.27 3.45 3.20 -0.45 -2.47 116.97 122.12 3ic3 h TYR 61 Ca 0.15 -0.12 -0.05 0.00 3.14 0.00 0.00 58.73 61.85 3ic3 h TYR 61 Cb 0.52 -0.25 -0.02 0.00 1.54 0.00 0.00 36.73 38.52 3ic3 h TYR 61 CO 0.03 0.79 -0.07 0.00 -1.64 0.00 0.00 178.16 177.28 3ic3 h ALA 62 N 0.99 1.39 0.00 1.82 0.00 -0.74 -2.39 119.26 120.33 3ic3 h ALA 62 Ca 0.16 -0.21 -0.11 0.00 0.00 0.00 0.00 54.91 54.74 3ic3 h ALA 62 Cb 0.37 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 3ic3 h ALA 62 CO 0.01 0.42 -0.53 0.00 0.00 0.00 0.00 179.25 179.14 3ic3 h ARG 63 N 0.40 0.00 -0.60 0.00 3.08 -1.18 -3.20 114.38 112.89 3ic3 h ARG 63 Ca 0.08 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 60.06 3ic3 h ARG 63 Cb 0.37 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.38 3ic3 h ARG 63 CO 0.02 0.53 0.09 0.39 -1.07 0.00 0.00 179.97 179.93 3ic3 n GLU 64 N -3.80 4.31 -3.79 0.04 -0.58 -0.94 -5.01 120.64 110.87 3ic3 n GLU 64 Ca -0.01 -3.12 -0.10 0.00 -0.42 0.00 0.00 57.16 53.51 3ic3 n GLU 64 Cb 0.56 -2.21 0.02 0.00 -0.57 0.00 0.00 31.44 29.24 3ic3 n GLU 64 CO 0.00 0.00 0.00 -1.13 -0.48 0.00 0.00 177.13 175.52 3ic3 n SER 65 N 0.24 -2.21 -0.02 1.62 3.41 -0.95 -5.03 113.62 110.66 3ic3 n SER 65 Ca 0.32 -2.63 0.14 0.00 -0.26 0.00 0.00 58.87 56.44 3ic3 n SER 65 Cb 1.23 3.71 0.57 0.00 -0.26 0.00 0.00 64.21 69.47 3ic3 n SER 65 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3ic3 n GLU 66 N -0.54 0.22 -2.57 4.33 -0.58 -1.26 -4.86 120.64 115.38 3ic3 n GLU 66 Ca -0.08 -0.05 -0.35 0.00 -0.42 0.00 0.00 57.16 56.26 3ic3 n GLU 66 Cb 0.59 -1.50 -0.04 0.00 -0.57 0.00 0.00 31.44 29.93 3ic3 n GLU 66 CO 0.00 0.00 0.00 0.71 -0.48 0.00 0.00 177.13 177.36 3ic3 s TYR 67 N -2.82 3.11 0.89 -0.32 2.02 -1.26 -5.07 117.35 113.90 3ic3 s TYR 67 Ca 0.19 1.60 -0.12 0.00 -0.37 0.00 0.00 57.07 58.37 3ic3 s TYR 67 Cb 0.19 -3.07 0.12 0.00 -0.40 0.00 0.00 41.96 38.81 3ic3 s TYR 67 CO 0.54 -0.71 1.10 0.95 -1.57 0.00 0.00 175.55 175.86 3ic3 s THR 68 N -1.89 2.57 0.27 -0.71 -4.23 -1.26 -4.54 115.64 105.84 3ic3 s THR 68 Ca 0.64 0.18 -0.04 0.00 -1.18 0.00 0.00 61.69 61.29 3ic3 s THR 68 Cb -0.18 -2.78 0.27 0.00 1.34 0.00 0.00 72.50 71.15 3ic3 s THR 68 CO 0.22 -0.24 1.92 -0.33 -0.54 0.00 0.00 174.62 175.65 3ic3 h GLU 69 N -1.48 1.22 -0.19 3.99 5.08 -1.92 0.14 114.58 121.43 3ic3 h GLU 69 Ca -0.50 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 57.78 3ic3 h GLU 69 Cb 1.29 -0.28 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 3ic3 h GLU 69 CO 0.57 0.81 0.10 -0.44 -1.00 0.00 0.00 179.01 179.06 3ic3 h ASP 70 N 1.26 0.24 -0.56 1.42 3.32 -1.93 -0.26 116.42 119.91 3ic3 h ASP 70 Ca 0.38 -0.09 -0.03 0.00 0.02 0.00 0.00 57.03 57.31 3ic3 h ASP 70 Cb -0.04 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.43 3ic3 h ASP 70 CO -0.11 0.25 0.22 -0.33 -1.72 0.00 0.00 179.24 177.56 3ic3 h GLU 71 N 0.20 0.84 -0.68 3.56 5.08 -1.87 -1.50 114.58 120.21 3ic3 h GLU 71 Ca 0.07 -0.16 0.00 0.00 -1.00 0.00 0.00 59.36 58.27 3ic3 h GLU 71 Cb 0.07 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.15 3ic3 h GLU 71 CO -0.01 0.73 0.44 0.00 -1.00 0.00 0.00 179.01 179.17 3ic3 h ALA 72 N 1.07 0.87 -0.48 3.43 0.00 -0.55 -1.43 119.26 122.17 3ic3 h ALA 72 Ca 0.19 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 3ic3 h ALA 72 Cb 0.21 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 3ic3 h ALA 72 CO -0.01 0.31 0.11 1.25 0.00 0.00 0.00 179.25 180.90 3ic3 h LEU 73 N 0.93 0.73 -0.60 0.00 5.85 -0.89 -1.03 115.31 120.30 3ic3 h LEU 73 Ca 0.25 -0.24 0.07 0.00 0.84 0.00 0.00 57.88 58.80 3ic3 h LEU 73 Cb -0.08 -0.19 -0.06 0.00 0.37 0.00 0.00 40.66 40.69 3ic3 h LEU 73 CO -0.05 0.78 0.27 -0.08 -0.34 0.00 0.00 178.44 179.02 3ic3 h GLU 74 N 0.65 0.49 -0.38 1.25 4.57 -0.99 -0.90 114.58 119.26 3ic3 h GLU 74 Ca 0.15 -0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.29 3ic3 h GLU 74 Cb 0.34 -0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 28.80 3ic3 h GLU 74 CO 0.00 0.32 0.21 0.00 -1.18 0.00 0.00 179.01 178.37 3ic3 h ARG 75 N 0.50 0.52 -0.54 1.92 2.47 -0.98 -0.28 114.38 118.00 3ic3 h ARG 75 Ca 0.28 -0.06 0.00 0.00 -1.26 0.00 0.00 59.98 58.95 3ic3 h ARG 75 Cb 0.27 -0.10 -0.03 0.00 -1.65 0.00 0.00 29.97 28.46 3ic3 h ARG 75 CO -0.23 0.41 0.35 0.82 0.56 0.00 0.00 179.97 181.88 3ic3 h ILE 76 N 0.49 1.14 -0.80 2.04 2.04 -0.84 -2.66 117.51 118.92 3ic3 h ILE 76 Ca 0.13 -0.28 -0.02 0.00 1.00 0.00 0.00 64.86 65.69 3ic3 h ILE 76 Cb 0.04 0.37 -0.04 0.00 -0.74 0.00 0.00 36.82 36.45 3ic3 h ILE 76 CO -0.02 0.14 0.42 0.58 0.00 0.00 0.00 178.15 179.27 3ic3 h VAL 77 N 0.73 1.24 0.00 1.67 2.07 -0.93 0.59 116.25 121.62 3ic3 h VAL 77 Ca 0.20 -0.63 0.00 0.00 0.82 0.00 0.00 66.70 67.08 3ic3 h VAL 77 Cb -0.07 0.20 0.00 0.00 -1.52 0.00 0.00 31.29 29.90 3ic3 h VAL 77 CO -0.04 0.28 0.00 -0.62 0.02 0.00 0.00 177.57 177.21 3ic3 n GLU 78 N -4.39 0.00 0.00 1.57 1.02 -0.14 -0.80 120.64 117.91 3ic3 n GLU 78 Ca 0.08 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.22 3ic3 n GLU 78 Cb 0.11 -1.01 0.00 0.00 -0.02 0.00 0.00 31.44 30.52 3ic3 n GLU 78 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 3ic3 n PHE 80 N 0.51 0.00 -0.19 -0.32 7.35 0.20 -1.38 117.46 123.62 3ic3 n PHE 80 Ca 0.00 0.00 -0.09 0.00 -0.76 0.00 0.00 57.45 56.60 3ic3 n PHE 80 Cb 0.00 0.00 0.02 0.00 0.35 0.00 0.00 39.48 39.85 3ic3 n PHE 80 CO 0.00 0.00 0.00 0.93 -0.76 0.00 0.00 176.76 176.93 3ic3 h GLU 81 N 0.00 0.96 -0.45 -4.13 5.08 -1.22 0.96 114.58 115.78 3ic3 h GLU 81 Ca 0.00 -0.29 0.01 0.00 -1.00 0.00 0.00 59.36 58.08 3ic3 h GLU 81 Cb 0.00 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.13 3ic3 h GLU 81 CO 0.00 0.95 0.28 0.00 -1.00 0.00 0.00 179.01 179.24 3ic3 h ALA 82 N 0.97 0.57 -0.30 3.43 0.00 -1.49 -2.18 119.26 120.26 3ic3 h ALA 82 Ca 0.16 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.91 3ic3 h ALA 82 Cb 0.50 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 3ic3 h ALA 82 CO 0.02 -0.02 -0.38 1.49 0.00 0.00 0.00 179.25 180.37 3ic3 h GLU 83 N 0.57 0.71 -0.20 0.00 4.57 -1.77 -2.95 114.58 115.51 3ic3 h GLU 83 Ca 0.17 -0.36 -0.00 0.00 -1.18 0.00 0.00 59.36 57.99 3ic3 h GLU 83 Cb -0.02 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.56 3ic3 h GLU 83 CO -0.06 0.97 0.11 1.25 -1.18 0.00 0.00 179.01 180.09 3ic3 h LEU 84 N 0.59 0.23 0.00 1.64 5.85 -0.55 -1.79 115.31 121.28 3ic3 h LEU 84 Ca 0.05 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.76 3ic3 h LEU 84 Cb 0.91 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.88 3ic3 h LEU 84 CO 0.08 0.19 0.00 -1.54 -0.34 0.00 0.00 178.44 176.83 3ic3 n SER 85 N -4.48 0.00 -4.72 1.25 3.41 -0.84 -4.81 113.62 103.43 3ic3 n SER 85 Ca -0.00 -0.22 -0.42 0.00 -0.26 0.00 0.00 58.87 57.97 3ic3 n SER 85 Cb 0.09 -0.21 -0.03 0.00 -0.26 0.00 0.00 64.21 63.80 3ic3 n SER 85 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 3ic3 s ARG 86 N -2.43 4.30 0.49 4.33 3.52 -0.67 -5.00 118.95 123.50 3ic3 s ARG 86 Ca 0.25 2.13 -0.24 0.00 -0.13 0.00 0.00 55.73 57.75 3ic3 s ARG 86 Cb 0.16 -3.22 -0.07 0.00 -1.56 0.00 0.00 34.95 30.26 3ic3 s ARG 86 CO 0.33 -0.46 1.38 -2.14 -0.81 0.00 0.00 175.30 173.60 3ic3 s PRO 87 N 1.03 3.44 -0.76 5.12 0.02 -1.26 -4.93 135.00 137.66 3ic3 s PRO 87 Ca 0.65 2.30 0.01 0.00 0.02 0.00 0.00 61.00 63.98 3ic3 s PRO 87 Cb -0.38 -2.46 0.36 0.00 0.02 0.00 0.00 34.50 32.03 3ic3 s PRO 87 CO 0.31 -0.97 1.61 0.25 -0.33 0.00 0.00 177.00 177.87 3ic3 n THR 88 N -0.58 3.81 0.06 0.99 -2.24 -1.26 -4.73 114.28 110.33 3ic3 n THR 88 Ca 0.08 -5.02 -0.07 0.00 -2.27 0.00 0.00 64.05 56.77 3ic3 n THR 88 Cb 0.44 -1.34 -0.12 0.00 -2.10 0.00 0.00 70.33 67.20 3ic3 n THR 88 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 3ic3 h ASP 89 N 3.17 0.00 -3.37 3.42 3.32 -2.05 -3.55 116.42 117.37 3ic3 h ASP 89 Ca 0.44 -0.00 -0.70 0.00 0.02 0.00 0.00 57.03 56.78 3ic3 h ASP 89 Cb 0.37 -0.00 -0.36 0.00 0.22 0.00 0.00 39.33 39.56 3ic3 h ASP 89 CO 1.15 1.00 -0.13 0.42 -1.72 0.00 0.00 179.24 179.97 3ic3 s THR 90 N -2.70 4.27 0.04 0.35 -4.23 -1.26 -5.37 115.64 106.74 3ic3 s THR 90 Ca 0.01 -3.83 0.01 0.00 -1.18 0.00 0.00 61.69 56.70 3ic3 s THR 90 Cb 0.10 -3.66 -0.03 0.00 1.34 0.00 0.00 72.50 70.25 3ic3 s THR 90 CO 0.82 -1.07 -0.06 0.42 -0.54 0.00 0.00 174.62 174.19 3ic3 s THR 93 N -1.28 0.39 0.15 3.99 -4.23 -1.26 -5.24 115.64 108.15 3ic3 s THR 93 Ca 0.27 -1.19 0.05 0.00 -1.18 0.00 0.00 61.69 59.63 3ic3 s THR 93 Cb -0.08 -0.70 -0.04 0.00 1.34 0.00 0.00 72.50 73.02 3ic3 s THR 93 CO -0.12 -0.53 -0.10 0.42 -0.54 0.00 0.00 174.62 173.74 3ic3 s THR 94 N -1.90 1.19 0.05 3.99 -4.23 -1.26 -5.16 115.64 108.32 3ic3 s THR 94 Ca -0.08 -2.07 0.02 0.00 -1.18 0.00 0.00 61.69 58.38 3ic3 s THR 94 Cb -0.07 -1.87 -0.03 0.00 1.34 0.00 0.00 72.50 71.88 3ic3 s THR 94 CO -0.02 -0.73 -0.08 -1.61 -0.54 0.00 0.00 174.62 171.65 3ic3 s GLU 95 N -3.75 0.55 -0.08 3.99 2.02 -1.26 -5.14 118.70 115.04 3ic3 s GLU 95 Ca 0.17 -0.81 0.01 0.00 0.02 0.00 0.00 54.97 54.37 3ic3 s GLU 95 Cb 0.02 -0.28 0.02 0.00 0.10 0.00 0.00 34.13 33.99 3ic3 s GLU 95 CO 0.01 0.04 -0.11 0.50 0.02 0.00 0.00 175.26 175.72 3ic3 s ARG 96 N -1.78 1.64 0.01 1.61 6.06 -1.26 -5.15 118.95 120.08 3ic3 s ARG 96 Ca -0.08 -0.37 0.00 0.00 -2.50 0.00 0.00 55.73 52.79 3ic3 s ARG 96 Cb -0.09 -1.45 -0.01 0.00 0.06 0.00 0.00 34.95 33.47 3ic3 s ARG 96 CO -0.00 -0.06 -0.02 -0.08 -2.50 0.00 0.00 175.30 172.64 3ic3 s THR 97 N 0.95 0.12 0.00 4.11 -1.32 -1.26 -5.37 115.64 112.87 3ic3 s THR 97 Ca -0.09 -0.45 0.00 0.00 -1.21 0.00 0.00 61.69 59.93 3ic3 s THR 97 Cb -0.15 -0.18 0.00 0.00 -1.51 0.00 0.00 72.50 70.66 3ic3 s THR 97 CO 0.00 -0.21 0.00 0.00 -2.21 0.00 0.00 174.62 172.21