#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ic3 n GLY 3 N 0.00 3.41 3.74 3.38 0.00 -1.26 -5.11 105.19 109.35 3ic3 n GLY 3 Ca 0.00 -2.29 -0.36 0.00 0.00 0.00 0.00 46.02 43.37 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 -3.31 2.76 -0.76 1.61 0.04 -1.26 -4.94 135.00 129.14 3ic3 s PRO 4 Ca 0.08 1.92 -0.24 0.00 0.04 0.00 0.00 61.00 62.79 3ic3 s PRO 4 Cb -0.01 -1.89 0.05 0.00 0.04 0.00 0.00 34.50 32.70 3ic3 s PRO 4 CO 0.05 -1.39 1.19 -1.59 0.04 0.00 0.00 177.00 175.30 3ic3 s LYS 5 N -3.38 3.24 0.34 4.56 0.00 -1.26 -5.01 119.74 118.23 3ic3 s LYS 5 Ca 0.79 -0.65 -0.10 0.00 0.00 0.00 0.00 55.97 56.02 3ic3 s LYS 5 Cb -0.33 -4.40 -0.07 0.00 0.00 0.00 0.00 37.83 33.03 3ic3 s LYS 5 CO 0.36 -2.03 0.68 -0.65 0.00 0.00 0.00 175.35 173.72 3ic3 s GLN 6 N 4.89 3.78 0.29 1.78 -0.21 -1.26 -5.08 119.66 123.85 3ic3 s GLN 6 Ca 0.32 0.35 -0.19 0.00 0.02 0.00 0.00 55.36 55.87 3ic3 s GLN 6 Cb -0.10 -2.50 -0.09 0.00 1.00 0.00 0.00 33.01 31.33 3ic3 s GLN 6 CO 0.08 0.11 0.77 -0.65 -2.12 0.00 0.00 175.29 173.49 3ic3 s GLN 7 N -3.50 4.19 0.90 2.91 -1.52 -1.26 -5.08 119.66 116.30 3ic3 s GLN 7 Ca 0.49 0.87 -0.12 0.00 -1.95 0.00 0.00 55.36 54.65 3ic3 s GLN 7 Cb -0.11 -2.62 0.13 0.00 -0.22 0.00 0.00 33.01 30.19 3ic3 s GLN 7 CO 0.27 0.25 1.11 -1.25 -0.25 0.00 0.00 175.29 175.42 3ic3 s PRO 8 N -2.50 1.27 0.25 2.91 0.04 -1.26 -5.00 135.00 130.71 3ic3 s PRO 8 Ca 0.50 0.47 -0.30 0.00 0.04 0.00 0.00 61.00 61.70 3ic3 s PRO 8 Cb -0.14 -1.84 -0.11 0.00 0.04 0.00 0.00 34.50 32.46 3ic3 s PRO 8 CO 0.19 -2.15 1.55 -0.51 0.04 0.00 0.00 177.00 176.12 3ic3 s LEU 9 N -6.06 4.36 0.37 -3.56 1.43 -1.26 -4.97 118.68 109.00 3ic3 s LEU 9 Ca 0.63 2.80 -0.26 0.00 -1.03 0.00 0.00 54.13 56.28 3ic3 s LEU 9 Cb -0.16 -3.62 -0.12 0.00 0.03 0.00 0.00 46.19 42.32 3ic3 s LEU 9 CO 0.55 -0.84 1.03 -2.65 0.23 0.00 0.00 176.35 174.66 3ic3 n PRO 10 N 2.64 1.41 -0.25 1.29 -0.02 -1.26 -4.85 135.00 133.97 3ic3 n PRO 10 Ca 0.09 0.50 0.14 0.00 -2.02 0.00 0.00 63.50 62.22 3ic3 n PRO 10 Cb 0.38 -2.00 0.43 0.00 -0.02 0.00 0.00 33.50 32.29 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 1.76 0.56 0.00 0.52 0.11 -1.98 -1.19 132.00 131.78 3ic3 h PRO 11 Ca -0.43 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3ic3 h PRO 11 Cb 1.33 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.32 3ic3 h PRO 11 CO 0.58 0.37 0.00 -0.40 -0.21 0.00 0.00 178.00 178.35 3ic3 n ASP 12 N -4.55 0.00 -0.00 -2.05 5.75 -1.26 -2.99 116.55 111.45 3ic3 n ASP 12 Ca 0.18 0.17 0.09 0.00 -0.01 0.00 0.00 54.79 55.21 3ic3 n ASP 12 Cb 0.54 -0.37 -0.12 0.00 -1.03 0.00 0.00 41.12 40.14 3ic3 n ASP 12 CO 0.00 0.00 0.00 1.33 -0.11 0.00 0.00 177.20 178.42 3ic3 n VAL 13 N -1.37 0.00 -1.63 2.12 0.24 -0.46 -4.86 118.33 112.38 3ic3 n VAL 13 Ca 0.09 -0.21 -0.49 0.00 -2.04 0.00 0.00 64.34 61.69 3ic3 n VAL 13 Cb 0.21 0.64 -0.05 0.00 -1.47 0.00 0.00 33.84 33.18 3ic3 n VAL 13 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3ic3 n GLU 14 N -1.71 1.66 -0.99 7.34 1.02 -1.16 -1.29 120.64 125.51 3ic3 n GLU 14 Ca 0.01 0.60 0.00 0.00 -0.02 0.00 0.00 57.16 57.75 3ic3 n GLU 14 Cb 0.36 -2.29 0.00 0.00 -0.02 0.00 0.00 31.44 29.50 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 2.85 0.19 3.33 0.62 0.00 -1.26 -4.96 105.19 105.97 3ic3 n GLY 15 Ca 0.17 0.00 -0.46 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 -1.23 3.03 0.57 1.61 1.81 -0.41 -4.91 118.95 119.43 3ic3 s ARG 16 Ca 0.00 -1.64 0.36 0.00 -1.72 0.00 0.00 55.73 52.73 3ic3 s ARG 16 Cb 0.00 -4.30 1.62 0.00 -0.45 0.00 0.00 34.95 31.82 3ic3 s ARG 16 CO 0.00 -1.39 2.07 0.93 -0.68 0.00 0.00 175.30 176.23 3ic3 h GLU 17 N 8.92 0.00 0.00 3.54 5.08 -1.93 -2.22 114.58 127.97 3ic3 h GLU 17 Ca -0.28 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 3ic3 h GLU 17 Cb 1.09 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.34 3ic3 h GLU 17 CO 1.04 0.00 -0.34 -0.40 -1.00 0.00 0.00 179.01 178.32 3ic3 n ASP 18 N -3.05 0.42 -4.78 1.42 5.75 -1.26 -4.87 116.55 110.17 3ic3 n ASP 18 Ca -0.00 0.10 -0.37 0.00 -0.01 0.00 0.00 54.79 54.51 3ic3 n ASP 18 Cb 0.24 -0.07 -0.04 0.00 -1.03 0.00 0.00 41.12 40.22 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 -3.04 3.11 -0.07 2.12 0.00 -0.84 -5.05 121.76 118.00 3ic3 s ALA 19 Ca 0.11 0.69 0.01 0.00 0.00 0.00 0.00 51.96 52.77 3ic3 s ALA 19 Cb 0.17 -3.27 0.02 0.00 0.00 0.00 0.00 23.12 20.04 3ic3 s ALA 19 CO 0.65 -0.17 -0.08 0.42 0.00 0.00 0.00 175.76 176.58 3ic3 s ILE 20 N -1.64 0.86 -0.19 0.00 1.01 -1.26 -5.04 121.20 114.94 3ic3 s ILE 20 Ca 0.56 -0.28 -0.29 0.00 0.00 0.00 0.00 60.65 60.64 3ic3 s ILE 20 Cb -0.22 -0.84 -0.01 0.00 0.01 0.00 0.00 42.46 41.40 3ic3 s ILE 20 CO 0.28 0.31 1.22 -0.70 0.00 0.00 0.00 174.94 176.04 3ic3 s GLU 21 N 1.03 4.22 -0.04 2.79 2.12 -1.26 -4.93 118.70 122.64 3ic3 s GLU 21 Ca -0.09 1.58 -0.22 0.00 0.36 0.00 0.00 54.97 56.60 3ic3 s GLU 21 Cb -0.14 -3.75 -0.26 0.00 0.26 0.00 0.00 34.13 30.24 3ic3 s GLU 21 CO -0.00 -0.72 1.00 0.28 -0.54 0.00 0.00 175.26 175.28 3ic3 h VAL 22 N 5.51 1.51 -2.69 3.70 2.07 -1.99 -3.48 116.25 120.88 3ic3 h VAL 22 Ca -0.25 -2.19 0.04 0.00 0.82 0.00 0.00 66.70 65.12 3ic3 h VAL 22 Cb 1.09 2.87 -0.13 0.00 -1.52 0.00 0.00 31.29 33.61 3ic3 h VAL 22 CO 0.98 0.62 0.33 -1.48 0.02 0.00 0.00 177.57 178.04 3ic3 s LEU 23 N -8.25 -0.46 -0.03 2.57 0.05 -1.26 -4.43 118.68 106.88 3ic3 s LEU 23 Ca -0.14 -0.04 0.01 0.00 0.05 0.00 0.00 54.13 54.01 3ic3 s LEU 23 Cb 0.02 2.36 0.01 0.00 -2.05 0.00 0.00 46.19 46.53 3ic3 s LEU 23 CO 0.79 -0.85 -0.05 -0.13 -0.55 0.00 0.00 176.35 175.57 3ic3 s ARG 24 N -3.49 0.69 -0.02 1.48 0.52 -0.57 -4.99 118.95 112.57 3ic3 s ARG 24 Ca 0.03 -0.15 0.04 0.00 -0.52 0.00 0.00 55.73 55.13 3ic3 s ARG 24 Cb -0.01 -0.69 -0.00 0.00 0.52 0.00 0.00 34.95 34.76 3ic3 s ARG 24 CO -0.10 0.01 -0.14 0.00 0.02 0.00 0.00 175.30 175.09 3ic3 s ALA 25 N 0.48 1.20 0.02 2.13 0.00 -1.26 -0.61 121.76 123.72 3ic3 s ALA 25 Ca -0.06 -0.56 0.08 0.00 0.00 0.00 0.00 51.96 51.42 3ic3 s ALA 25 Cb -0.10 -0.37 -0.02 0.00 0.00 0.00 0.00 23.12 22.63 3ic3 s ALA 25 CO -0.00 0.25 -0.25 -0.06 0.00 0.00 0.00 175.76 175.70 3ic3 s PHE 26 N -0.08 2.19 -0.17 0.00 0.40 0.05 -4.98 117.98 115.38 3ic3 s PHE 26 Ca 0.01 -0.41 -0.14 0.00 -0.60 0.00 0.00 56.93 55.79 3ic3 s PHE 26 Cb -0.08 -1.35 -0.05 0.00 0.51 0.00 0.00 43.02 42.05 3ic3 s PHE 26 CO 0.00 0.06 0.29 0.54 0.70 0.00 0.00 175.22 176.81 3ic3 s VAL 27 N -0.71 5.30 -0.22 -0.44 0.11 -1.26 -0.88 120.40 122.29 3ic3 s VAL 27 Ca 0.10 0.53 -0.14 0.00 -2.93 0.00 0.00 61.98 59.55 3ic3 s VAL 27 Cb -0.10 -3.63 0.07 0.00 -1.53 0.00 0.00 36.38 31.19 3ic3 s VAL 27 CO 0.01 0.37 0.55 -0.22 -3.33 0.00 0.00 175.10 172.47 3ic3 s LEU 28 N 0.64 -0.43 -1.45 2.54 2.96 -0.66 -4.97 118.68 117.30 3ic3 s LEU 28 Ca 0.16 1.18 -0.10 0.00 -0.22 0.00 0.00 54.13 55.14 3ic3 s LEU 28 Cb -0.13 1.86 0.05 0.00 0.50 0.00 0.00 46.19 48.47 3ic3 s LEU 28 CO 0.04 -0.21 0.99 0.47 -1.32 0.00 0.00 176.35 176.32 3ic3 n ASP 29 N 4.01 -4.57 -0.73 3.68 8.00 -1.26 -1.76 116.55 123.92 3ic3 n ASP 29 Ca -0.20 -0.72 -0.10 0.00 0.71 0.00 0.00 54.79 54.48 3ic3 n ASP 29 Cb 0.57 -4.22 -0.04 0.00 -0.02 0.00 0.00 41.12 37.41 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 -1.73 1.07 0.00 0.44 0.00 -1.26 -4.96 105.19 98.74 3ic3 n GLY 30 Ca -0.03 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.69 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 -1.16 3.43 3.26 -0.02 0.00 -0.72 -5.17 105.19 104.81 3ic3 n GLY 31 Ca -0.10 -1.40 -0.29 0.00 0.00 0.00 0.00 46.02 44.23 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 2.05 -0.16 0.99 1.43 -1.26 -1.65 118.68 120.07 3ic3 s LEU 32 Ca 0.00 -0.42 0.01 0.00 -1.03 0.00 0.00 54.13 52.69 3ic3 s LEU 32 Cb 0.00 -1.18 0.02 0.00 0.03 0.00 0.00 46.19 45.06 3ic3 s LEU 32 CO 0.00 0.28 -0.17 -0.55 0.23 0.00 0.00 176.35 176.14 3ic3 s SER 33 N -0.55 2.86 -0.05 2.29 0.15 -0.06 -4.97 113.70 113.37 3ic3 s SER 33 Ca 0.09 -0.55 0.04 0.00 0.70 0.00 0.00 55.95 56.23 3ic3 s SER 33 Cb -0.09 -1.30 -0.00 0.00 -1.71 0.00 0.00 66.02 62.92 3ic3 s SER 33 CO -0.01 -0.02 -0.18 -0.63 1.20 0.00 0.00 173.24 173.60 3ic3 s ILE 34 N 1.36 1.49 -0.17 6.45 1.01 -1.26 -0.77 121.20 129.31 3ic3 s ILE 34 Ca 0.04 -0.75 -0.06 0.00 0.00 0.00 0.00 60.65 59.89 3ic3 s ILE 34 Cb -0.13 -1.28 -0.04 0.00 0.01 0.00 0.00 42.46 41.03 3ic3 s ILE 34 CO -0.11 0.43 0.02 0.00 0.00 0.00 0.00 174.94 175.28 3ic3 s ALA 35 N 0.04 3.25 0.00 9.38 0.00 0.22 -4.98 121.76 129.67 3ic3 s ALA 35 Ca -0.04 -0.77 0.00 0.00 0.00 0.00 0.00 51.96 51.15 3ic3 s ALA 35 Cb -0.12 -1.75 0.00 0.00 0.00 0.00 0.00 23.12 21.25 3ic3 s ALA 35 CO 0.02 0.22 0.00 1.19 0.00 0.00 0.00 175.76 177.20 3ic3 n PHE 36 N 3.43 0.00 -0.09 0.00 3.72 -1.26 -1.51 117.46 121.75 3ic3 n PHE 36 Ca -0.17 0.00 -0.13 0.00 -0.05 0.00 0.00 57.45 57.10 3ic3 n PHE 36 Cb 0.52 0.00 -0.08 0.00 -0.94 0.00 0.00 39.48 38.98 3ic3 n PHE 36 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 176.76 174.58 3ic3 n ARG 38 N 0.00 0.45 -1.99 -1.08 0.63 -1.26 -5.00 116.66 108.41 3ic3 n ARG 38 Ca 0.00 0.11 -0.33 0.00 -0.92 0.00 0.00 57.85 56.70 3ic3 n ARG 38 Cb 0.00 -1.36 0.02 0.00 0.45 0.00 0.00 32.46 31.58 3ic3 n ARG 38 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3ic3 s ALA 39 N -2.36 2.63 -0.25 5.13 0.00 -1.26 -5.01 121.76 120.63 3ic3 s ALA 39 Ca -0.25 0.55 -0.03 0.00 0.00 0.00 0.00 51.96 52.23 3ic3 s ALA 39 Cb 0.06 -3.29 -0.16 0.00 0.00 0.00 0.00 23.12 19.73 3ic3 s ALA 39 CO 0.42 -0.97 -0.21 0.34 0.00 0.00 0.00 175.76 175.34 3ic3 n PHE 40 N -1.99 0.12 0.00 0.00 7.35 -1.26 -5.03 117.46 116.64 3ic3 n PHE 40 Ca 0.10 0.03 0.00 0.00 -0.76 0.00 0.00 57.45 56.82 3ic3 n PHE 40 Cb 0.52 -1.01 0.00 0.00 0.35 0.00 0.00 39.48 39.34 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 -3.55 0.00 -3.60 -4.13 -0.58 -1.26 -4.71 120.64 102.80 3ic3 n GLU 41 Ca -0.47 0.00 -0.14 0.00 -0.42 0.00 0.00 57.16 56.14 3ic3 n GLU 41 Cb 0.96 0.00 -0.07 0.00 -0.57 0.00 0.00 31.44 31.76 3ic3 n GLU 41 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 3ic3 s ASP 42 N -4.00 -0.64 0.53 1.62 2.15 -1.26 -5.03 116.67 110.04 3ic3 s ASP 42 Ca 0.00 1.10 0.21 0.00 0.43 0.00 0.00 52.55 54.29 3ic3 s ASP 42 Cb 0.00 1.07 1.41 0.00 -0.30 0.00 0.00 42.92 45.09 3ic3 s ASP 42 CO 0.00 -0.31 2.15 1.55 -0.17 0.00 0.00 175.17 178.39 3ic3 h PRO 43 N 4.23 0.00 -1.94 4.34 0.13 -2.05 -3.30 132.00 133.42 3ic3 h PRO 43 Ca -0.28 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.85 3ic3 h PRO 43 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 3ic3 h PRO 43 CO 0.15 0.04 0.00 -1.91 -0.23 0.00 0.00 178.00 176.05 3ic3 n GLU 44 N -4.23 0.11 0.00 0.86 4.07 -1.26 -2.07 120.64 118.12 3ic3 n GLU 44 Ca -0.03 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.07 3ic3 n GLU 44 Cb 0.12 -1.45 0.00 0.00 -0.06 0.00 0.00 31.44 30.06 3ic3 n GLU 44 CO 0.00 0.00 0.00 0.91 -0.06 0.00 0.00 177.13 177.98 3ic3 n TRP 46 N 1.34 0.00 -0.25 4.31 7.02 -1.24 -1.24 117.44 127.37 3ic3 n TRP 46 Ca 0.00 0.00 -0.04 0.00 -1.02 0.00 0.00 57.50 56.44 3ic3 n TRP 46 Cb 0.05 0.00 0.07 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 1.01 0.99 6.99 0.00 -1.75 -0.94 103.07 109.37 3ic3 h GLY 47 Ca 0.00 -0.36 -0.09 0.00 0.00 0.00 0.00 47.33 46.88 3ic3 h GLY 47 CO 0.00 0.33 -0.09 -2.00 0.00 0.00 0.00 176.54 174.78 3ic3 h LEU 48 N 0.92 0.80 -0.58 3.11 5.85 -1.46 -1.58 115.31 122.38 3ic3 h LEU 48 Ca 0.27 -0.36 0.01 0.00 0.84 0.00 0.00 57.88 58.64 3ic3 h LEU 48 Cb -0.05 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 40.73 3ic3 h LEU 48 CO -0.08 0.98 0.38 0.25 -0.34 0.00 0.00 178.44 179.63 3ic3 h LEU 49 N 0.62 0.65 -0.66 2.25 5.85 -1.77 -0.12 115.31 122.13 3ic3 h LEU 49 Ca 0.11 -0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 3ic3 h LEU 49 Cb 0.62 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.46 3ic3 h LEU 49 CO 0.04 0.47 0.37 -0.07 -0.34 0.00 0.00 178.44 178.91 3ic3 h LEU 50 N 0.77 0.81 -0.44 2.25 3.38 -0.95 -1.51 115.31 119.63 3ic3 h LEU 50 Ca 0.21 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.08 3ic3 h LEU 50 Cb -0.08 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.44 3ic3 h LEU 50 CO -0.05 0.66 0.22 0.58 0.09 0.00 0.00 178.44 179.94 3ic3 h VAL 51 N 0.89 1.18 -0.68 1.22 2.07 -0.88 -0.50 116.25 119.55 3ic3 h VAL 51 Ca 0.23 -0.49 0.01 0.00 0.82 0.00 0.00 66.70 67.28 3ic3 h VAL 51 Cb 0.02 0.70 -0.04 0.00 -1.52 0.00 0.00 31.29 30.45 3ic3 h VAL 51 CO -0.04 0.19 0.45 0.44 0.02 0.00 0.00 177.57 178.63 3ic3 h ASP 52 N 0.56 0.76 -0.08 0.57 3.32 -0.68 0.54 116.42 121.41 3ic3 h ASP 52 Ca 0.15 -0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.17 3ic3 h ASP 52 Cb 0.10 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 39.47 3ic3 h ASP 52 CO -0.02 0.54 -0.01 0.40 -1.72 0.00 0.00 179.24 178.44 3ic3 h ILE 53 N 0.90 1.26 -0.68 0.35 2.04 -1.19 -1.36 117.51 118.84 3ic3 h ILE 53 Ca 0.26 -0.83 0.02 0.00 1.00 0.00 0.00 64.86 65.31 3ic3 h ILE 53 Cb -0.07 1.66 -0.04 0.00 -0.74 0.00 0.00 36.82 37.63 3ic3 h ILE 53 CO -0.07 0.23 0.43 0.00 0.00 0.00 0.00 178.15 178.75 3ic3 h ALA 54 N 0.71 0.87 -0.40 1.87 0.00 -0.77 0.54 119.26 122.08 3ic3 h ALA 54 Ca 0.02 -0.03 -0.14 0.00 0.00 0.00 0.00 54.91 54.76 3ic3 h ALA 54 Cb 0.37 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3ic3 h ALA 54 CO 0.01 0.23 -0.30 0.00 0.00 0.00 0.00 179.25 179.19 3ic3 h ARG 55 N 0.87 0.88 -0.17 0.00 3.08 -0.87 0.20 114.38 118.35 3ic3 h ARG 55 Ca 0.26 -0.41 0.01 0.00 0.07 0.00 0.00 59.98 59.91 3ic3 h ARG 55 Cb -0.04 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 29.98 3ic3 h ARG 55 CO -0.08 1.05 0.10 1.25 -1.07 0.00 0.00 179.97 181.22 3ic3 h HIS 56 N 0.74 0.18 -0.59 3.04 2.76 -0.95 -1.23 115.15 119.11 3ic3 h HIS 56 Ca 0.08 0.01 0.03 0.00 -2.20 0.00 0.00 60.37 58.29 3ic3 h HIS 56 Cb 0.86 -0.06 -0.04 0.00 1.55 0.00 0.00 27.41 29.72 3ic3 h HIS 56 CO 0.05 0.11 0.36 0.00 -1.30 0.00 0.00 177.93 177.15 3ic3 h ALA 57 N 1.08 0.76 -0.63 5.26 0.00 -0.68 -1.72 119.26 123.33 3ic3 h ALA 57 Ca 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3ic3 h ALA 57 Cb -0.00 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.58 3ic3 h ALA 57 CO -0.03 0.08 0.39 0.00 0.00 0.00 0.00 179.25 179.69 3ic3 h ALA 58 N 1.26 0.80 -0.54 0.00 0.00 -0.74 0.18 119.26 120.22 3ic3 h ALA 58 Ca 0.24 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 55.03 3ic3 h ALA 58 Cb 0.03 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 3ic3 h ALA 58 CO -0.10 0.26 0.14 0.00 0.00 0.00 0.00 179.25 179.54 3ic3 h ARG 59 N 0.85 0.86 -0.38 0.00 3.08 -0.98 -0.18 114.38 117.63 3ic3 h ARG 59 Ca 0.23 -0.20 -0.07 0.00 0.07 0.00 0.00 59.98 60.01 3ic3 h ARG 59 Cb -0.05 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 29.87 3ic3 h ARG 59 CO -0.05 0.80 -0.04 0.77 -1.07 0.00 0.00 179.97 180.39 3ic3 h SER 60 N 0.76 0.68 -0.47 7.04 0.02 -1.04 -2.63 113.55 117.92 3ic3 h SER 60 Ca 0.17 -0.33 0.01 0.00 -0.84 0.00 0.00 61.79 60.80 3ic3 h SER 60 Cb 0.32 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.65 3ic3 h SER 60 CO -0.00 0.85 0.29 0.22 -1.14 0.00 0.00 176.83 177.06 3ic3 h TYR 61 N 0.50 0.55 -0.75 3.45 3.20 -0.49 -2.34 116.97 121.09 3ic3 h TYR 61 Ca 0.10 0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.01 3ic3 h TYR 61 Cb 0.52 -0.18 -0.04 0.00 1.54 0.00 0.00 36.73 38.57 3ic3 h TYR 61 CO 0.04 0.33 0.49 0.00 -1.64 0.00 0.00 178.16 177.39 3ic3 h ALA 62 N 1.19 1.52 0.00 1.82 0.00 -1.00 -1.37 119.26 121.41 3ic3 h ALA 62 Ca 0.18 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3ic3 h ALA 62 Cb -0.03 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.48 3ic3 h ALA 62 CO -0.06 0.42 0.00 0.54 0.00 0.00 0.00 179.25 180.15 3ic3 n ARG 63 N -4.44 0.17 -0.19 0.00 1.74 -0.92 -3.13 116.66 109.89 3ic3 n ARG 63 Ca 0.09 0.27 0.07 0.00 -0.77 0.00 0.00 57.85 57.51 3ic3 n ARG 63 Cb 0.08 -1.75 0.15 0.00 -1.02 0.00 0.00 32.46 29.92 3ic3 n ARG 63 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 3ic3 n GLU 64 N -2.06 2.38 -4.00 5.56 -0.58 -0.58 -5.05 120.64 116.32 3ic3 n GLU 64 Ca 0.04 -2.37 -0.12 0.00 -0.42 0.00 0.00 57.16 54.29 3ic3 n GLU 64 Cb 0.31 -1.48 -0.03 0.00 -0.57 0.00 0.00 31.44 29.68 3ic3 n GLU 64 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 3ic3 s SER 65 N -1.92 0.49 0.00 1.62 1.04 -0.84 -5.03 113.70 109.06 3ic3 s SER 65 Ca 0.28 -1.29 0.28 0.00 0.48 0.00 0.00 55.95 55.70 3ic3 s SER 65 Cb 0.22 0.70 1.64 0.00 0.10 0.00 0.00 66.02 68.68 3ic3 s SER 65 CO 0.06 -1.37 2.01 -1.84 0.98 0.00 0.00 173.24 173.08 3ic3 n GLU 66 N -0.52 0.82 -3.33 4.02 0.00 -1.26 -4.85 120.64 115.51 3ic3 n GLU 66 Ca -0.02 0.00 -0.30 0.00 0.00 0.00 0.00 57.16 56.85 3ic3 n GLU 66 Cb 0.61 -1.50 -0.04 0.00 0.00 0.00 0.00 31.44 30.51 3ic3 n GLU 66 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.13 177.84 3ic3 s TYR 67 N -2.07 3.46 0.84 -1.84 2.02 -1.26 -5.10 117.35 113.40 3ic3 s TYR 67 Ca 0.40 0.74 -0.12 0.00 -0.37 0.00 0.00 57.07 57.72 3ic3 s TYR 67 Cb 0.19 -2.17 0.10 0.00 -0.40 0.00 0.00 41.96 39.68 3ic3 s TYR 67 CO 0.33 0.19 1.16 0.95 -1.57 0.00 0.00 175.55 176.61 3ic3 s THR 68 N -2.01 2.09 0.24 -0.71 -4.23 -1.26 -4.49 115.64 105.27 3ic3 s THR 68 Ca 0.45 0.03 -0.07 0.00 -1.18 0.00 0.00 61.69 60.93 3ic3 s THR 68 Cb -0.11 -2.94 0.23 0.00 1.34 0.00 0.00 72.50 71.02 3ic3 s THR 68 CO 0.27 -0.04 1.91 -0.08 -0.54 0.00 0.00 174.62 176.14 3ic3 h GLU 69 N -1.19 1.19 -0.51 3.99 4.81 -1.91 0.25 114.58 121.22 3ic3 h GLU 69 Ca -0.47 -0.07 -0.04 0.00 -0.13 0.00 0.00 59.36 58.64 3ic3 h GLU 69 Cb 1.33 -0.27 -0.02 0.00 0.63 0.00 0.00 28.75 30.42 3ic3 h GLU 69 CO 0.64 0.79 0.15 -0.44 -0.73 0.00 0.00 179.01 179.42 3ic3 h ASP 70 N 1.23 0.74 -0.45 1.04 3.32 -1.93 -0.78 116.42 119.59 3ic3 h ASP 70 Ca 0.35 -0.21 -0.07 0.00 0.02 0.00 0.00 57.03 57.12 3ic3 h ASP 70 Cb -0.08 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.26 3ic3 h ASP 70 CO -0.09 0.76 -0.00 -0.33 -1.72 0.00 0.00 179.24 177.85 3ic3 h GLU 71 N 0.69 0.80 -0.51 3.56 5.08 -1.86 -1.14 114.58 121.20 3ic3 h GLU 71 Ca 0.16 -0.26 -0.02 0.00 -1.00 0.00 0.00 59.36 58.24 3ic3 h GLU 71 Cb 0.28 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 3ic3 h GLU 71 CO -0.00 0.86 0.23 0.00 -1.00 0.00 0.00 179.01 179.10 3ic3 h ALA 72 N 0.91 0.66 -0.62 3.43 0.00 -0.81 -1.92 119.26 120.90 3ic3 h ALA 72 Ca 0.13 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 3ic3 h ALA 72 Cb 0.50 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 3ic3 h ALA 72 CO 0.02 0.24 0.30 1.25 0.00 0.00 0.00 179.25 181.07 3ic3 h LEU 73 N 0.68 0.82 -0.70 0.00 5.85 -1.03 -0.91 115.31 120.03 3ic3 h LEU 73 Ca 0.17 -0.13 0.05 0.00 0.84 0.00 0.00 57.88 58.81 3ic3 h LEU 73 Cb 0.15 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 40.91 3ic3 h LEU 73 CO -0.02 0.72 0.41 -0.08 -0.34 0.00 0.00 178.44 179.12 3ic3 h GLU 74 N 0.86 0.74 -0.37 1.25 4.81 -0.95 0.35 114.58 121.27 3ic3 h GLU 74 Ca 0.21 -0.04 -0.04 0.00 -0.13 0.00 0.00 59.36 59.36 3ic3 h GLU 74 Cb 0.12 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 3ic3 h GLU 74 CO -0.03 0.49 0.07 0.00 -0.73 0.00 0.00 179.01 178.81 3ic3 h ARG 75 N 0.76 0.60 -0.30 1.92 3.08 -0.99 0.62 114.38 120.08 3ic3 h ARG 75 Ca 0.30 -0.16 -0.02 0.00 0.07 0.00 0.00 59.98 60.18 3ic3 h ARG 75 Cb 0.14 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.10 3ic3 h ARG 75 CO -0.16 0.66 0.11 0.82 -1.07 0.00 0.00 179.97 180.33 3ic3 h ILE 76 N 0.45 1.19 -0.51 2.04 2.04 -0.88 -3.05 117.51 118.79 3ic3 h ILE 76 Ca 0.11 -0.59 -0.08 0.00 1.00 0.00 0.00 64.86 65.30 3ic3 h ILE 76 Cb 0.34 1.02 -0.02 0.00 -0.74 0.00 0.00 36.82 37.43 3ic3 h ILE 76 CO 0.01 0.20 -0.00 0.58 0.00 0.00 0.00 178.15 178.93 3ic3 h VAL 77 N 0.32 1.26 0.00 1.67 2.07 -0.83 -1.02 116.25 119.73 3ic3 h VAL 77 Ca 0.10 -1.09 0.00 0.00 0.82 0.00 0.00 66.70 66.53 3ic3 h VAL 77 Cb 0.21 0.96 0.00 0.00 -1.52 0.00 0.00 31.29 30.94 3ic3 h VAL 77 CO -0.01 0.38 0.00 1.21 0.02 0.00 0.00 177.57 179.18 3ic3 n GLU 78 N -4.31 0.00 0.00 1.57 2.13 0.20 -0.99 120.64 119.23 3ic3 n GLU 78 Ca 0.01 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.83 3ic3 n GLU 78 Cb 0.32 -0.94 0.00 0.00 0.27 0.00 0.00 31.44 31.08 3ic3 n GLU 78 CO 0.00 0.00 0.00 0.34 -0.41 0.00 0.00 177.13 177.06 3ic3 n PHE 80 N 0.41 0.00 0.12 4.31 7.35 -0.39 -1.09 117.46 128.17 3ic3 n PHE 80 Ca 0.00 0.00 -0.01 0.00 -0.76 0.00 0.00 57.45 56.68 3ic3 n PHE 80 Cb 0.00 0.00 0.26 0.00 0.35 0.00 0.00 39.48 40.09 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 0.17 -0.48 -4.13 5.08 -1.32 -2.23 114.58 111.68 3ic3 h GLU 81 Ca 0.00 -0.08 -0.04 0.00 -1.00 0.00 0.00 59.36 58.24 3ic3 h GLU 81 Cb 0.00 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 3ic3 h GLU 81 CO 0.00 0.55 0.14 0.00 -1.00 0.00 0.00 179.01 178.70 3ic3 h ALA 82 N 1.44 0.62 -0.29 3.43 0.00 -1.34 -1.49 119.26 121.63 3ic3 h ALA 82 Ca 0.01 -0.19 -0.11 0.00 0.00 0.00 0.00 54.91 54.63 3ic3 h ALA 82 Cb 0.77 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 3ic3 h ALA 82 CO 0.06 0.28 -0.27 1.49 0.00 0.00 0.00 179.25 180.82 3ic3 h GLU 83 N 0.64 0.59 -0.50 0.00 4.57 -1.74 -1.02 114.58 117.12 3ic3 h GLU 83 Ca 0.15 -0.24 -0.10 0.00 -1.18 0.00 0.00 59.36 57.99 3ic3 h GLU 83 Cb 0.28 -0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 28.83 3ic3 h GLU 83 CO -0.00 0.80 -0.09 -0.07 -1.18 0.00 0.00 179.01 178.47 3ic3 h LEU 84 N 0.51 0.94 0.08 1.64 3.38 -1.18 -2.98 115.31 117.71 3ic3 h LEU 84 Ca 0.07 -0.35 -0.27 0.00 0.09 0.00 0.00 57.88 57.42 3ic3 h LEU 84 Cb 0.73 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.21 3ic3 h LEU 84 CO 0.06 1.07 -1.34 0.77 0.09 0.00 0.00 178.44 179.09 3ic3 h SER 85 N 0.80 0.25 -2.84 -0.43 4.64 -1.13 -3.39 113.55 111.45 3ic3 h SER 85 Ca 0.13 -0.32 -0.60 0.00 -0.47 0.00 0.00 61.79 60.53 3ic3 h SER 85 Cb 0.64 -0.08 -0.40 0.00 -0.31 0.00 0.00 62.40 62.25 3ic3 h SER 85 CO 0.04 1.26 -0.79 -0.13 -0.87 0.00 0.00 176.83 176.34 3ic3 s ARG 86 N -2.65 1.48 0.31 4.77 0.52 -0.40 -5.11 118.95 117.88 3ic3 s ARG 86 Ca -0.05 -2.47 -0.29 0.00 -0.52 0.00 0.00 55.73 52.40 3ic3 s ARG 86 Cb 0.08 -2.26 -0.11 0.00 0.52 0.00 0.00 34.95 33.18 3ic3 s ARG 86 CO 0.85 -1.30 1.55 -2.14 0.02 0.00 0.00 175.30 174.28 3ic3 s PRO 87 N -0.35 4.13 0.00 3.54 0.02 -1.13 -4.55 135.00 136.67 3ic3 s PRO 87 Ca 0.27 2.55 0.19 0.00 0.02 0.00 0.00 61.00 64.03 3ic3 s PRO 87 Cb -0.05 -3.02 -0.09 0.00 0.02 0.00 0.00 34.50 31.36 3ic3 s PRO 87 CO -0.14 -0.59 0.90 0.25 -0.33 0.00 0.00 177.00 177.10 3ic3 n THR 88 N 1.72 0.00 -0.38 0.99 -2.24 -1.26 -5.11 114.28 107.99 3ic3 n THR 88 Ca 0.06 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.64 3ic3 n THR 88 Cb 0.38 1.13 0.00 0.00 -2.10 0.00 0.00 70.33 69.74 3ic3 n THR 88 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3ic3 n ASP 89 N -0.64 0.00 -4.31 3.42 5.75 -1.26 -5.25 116.55 114.26 3ic3 n ASP 89 Ca 0.06 0.00 -0.27 0.00 -0.01 0.00 0.00 54.79 54.57 3ic3 n ASP 89 Cb 0.36 -1.15 0.16 0.00 -1.03 0.00 0.00 41.12 39.46 3ic3 n ASP 89 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 3ic3 s GLY 91 N -2.30 1.78 0.62 6.12 0.00 -1.26 -5.19 107.32 107.09 3ic3 s GLY 91 Ca 0.00 -1.46 -0.15 0.00 0.00 0.00 0.00 44.72 43.11 3ic3 s GLY 91 CO 0.00 -0.75 1.06 0.00 0.00 0.00 0.00 173.10 173.41 3ic3 s ALA 92 N -3.61 2.69 -0.04 3.20 0.00 -1.26 -5.05 121.76 117.70 3ic3 s ALA 92 Ca 0.72 0.35 -0.24 0.00 0.00 0.00 0.00 51.96 52.79 3ic3 s ALA 92 Cb -0.04 -3.23 -0.04 0.00 0.00 0.00 0.00 23.12 19.81 3ic3 s ALA 92 CO 0.50 -0.95 0.71 0.99 0.00 0.00 0.00 175.76 177.01 3ic3 s THR 93 N -2.55 4.97 0.09 0.00 2.01 -1.26 -5.09 115.64 113.81 3ic3 s THR 93 Ca 0.63 1.48 0.05 0.00 0.31 0.00 0.00 61.69 64.16 3ic3 s THR 93 Cb -0.16 -4.05 -0.04 0.00 0.01 0.00 0.00 72.50 68.26 3ic3 s THR 93 CO 0.41 0.29 -0.03 0.42 -0.69 0.00 0.00 174.62 175.02 3ic3 s THR 94 N 0.54 3.85 -0.03 -0.82 -4.23 -1.26 -5.09 115.64 108.60 3ic3 s THR 94 Ca 0.38 -1.05 0.01 0.00 -1.18 0.00 0.00 61.69 59.85 3ic3 s THR 94 Cb -0.18 -2.82 0.01 0.00 1.34 0.00 0.00 72.50 70.84 3ic3 s THR 94 CO 0.19 0.13 -0.05 -0.70 -0.54 0.00 0.00 174.62 173.65 3ic3 s GLU 95 N -2.25 0.67 -0.04 3.99 2.12 -1.26 -5.15 118.70 116.78 3ic3 s GLU 95 Ca 0.24 -0.16 0.03 0.00 0.36 0.00 0.00 54.97 55.45 3ic3 s GLU 95 Cb -0.12 -0.67 0.00 0.00 0.26 0.00 0.00 34.13 33.61 3ic3 s GLU 95 CO 0.17 0.02 -0.12 0.50 -0.54 0.00 0.00 175.26 175.28 3ic3 s ARG 96 N 0.43 1.42 -0.10 4.30 3.52 -1.26 -5.11 118.95 122.15 3ic3 s ARG 96 Ca -0.05 -0.42 -0.01 0.00 -0.13 0.00 0.00 55.73 55.12 3ic3 s ARG 96 Cb -0.09 -1.24 -0.03 0.00 -1.56 0.00 0.00 34.95 32.03 3ic3 s ARG 96 CO -0.00 0.12 -0.07 0.99 -0.81 0.00 0.00 175.30 175.53 3ic3 s THR 97 N 0.30 3.64 0.00 4.11 2.01 -1.26 -5.35 115.64 119.10 3ic3 s THR 97 Ca -0.07 -0.48 0.00 0.00 0.31 0.00 0.00 61.69 61.45 3ic3 s THR 97 Cb -0.12 -2.52 0.00 0.00 0.01 0.00 0.00 72.50 69.87 3ic3 s THR 97 CO 0.02 0.56 0.11 0.00 -0.69 0.00 0.00 174.62 174.62