#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pyt n GLU 5 N 0.00 1.06 -4.05 1.97 -0.58 -1.26 -5.00 120.64 112.78 1pyt n GLU 5 Ca 0.00 0.40 -0.34 0.00 -0.42 0.00 0.00 57.16 56.80 1pyt n GLU 5 Cb 0.00 -2.21 -0.10 0.00 -0.57 0.00 0.00 31.44 28.56 1pyt n GLU 5 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1pyt s ASP 6 N -1.14 5.54 -0.02 1.62 -1.08 -1.26 -4.97 116.67 115.35 1pyt s ASP 6 Ca 0.74 0.06 0.03 0.00 -0.52 0.00 0.00 52.55 52.86 1pyt s ASP 6 Cb -0.43 -1.94 0.05 0.00 -1.46 0.00 0.00 42.92 39.13 1pyt s ASP 6 CO 0.48 0.18 0.85 0.49 0.52 0.00 0.00 175.17 177.69 1pyt n PHE 7 N 3.50 0.00 -1.67 -5.34 3.72 -1.26 -5.02 117.46 111.38 1pyt n PHE 7 Ca -0.17 -0.29 -0.47 0.00 -0.05 0.00 0.00 57.45 56.47 1pyt n PHE 7 Cb 0.52 -0.05 -0.04 0.00 -0.94 0.00 0.00 39.48 38.97 1pyt n PHE 7 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 176.76 176.99 1pyt n VAL 8 N -0.36 0.27 -0.64 -4.37 0.31 -1.26 -1.74 118.33 110.53 1pyt n VAL 8 Ca 0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 64.34 64.31 1pyt n VAL 8 Cb 0.50 -1.69 0.00 0.00 -0.91 0.00 0.00 33.84 31.74 1pyt n VAL 8 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pyt n GLY 9 N 3.86 1.63 3.68 2.92 0.00 -1.26 -4.75 105.19 111.27 1pyt n GLY 9 Ca 0.20 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.92 1pyt n GLY 9 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1pyt s HIS 10 N -3.61 2.13 -0.07 1.61 4.02 -0.71 -4.44 115.29 114.21 1pyt s HIS 10 Ca 0.00 1.23 -0.10 0.00 1.02 0.00 0.00 55.06 57.21 1pyt s HIS 10 Cb 0.00 -3.18 0.02 0.00 -1.02 0.00 0.00 32.58 28.40 1pyt s HIS 10 CO 0.00 -2.68 0.25 -0.65 1.02 0.00 0.00 174.74 172.68 1pyt s GLN 11 N -4.87 0.39 -0.17 1.40 -0.21 -1.09 -2.76 119.66 112.35 1pyt s GLN 11 Ca 0.64 0.16 -0.06 0.00 0.02 0.00 0.00 55.36 56.12 1pyt s GLN 11 Cb -0.19 0.18 -0.04 0.00 1.00 0.00 0.00 33.01 33.96 1pyt s GLN 11 CO 0.58 -0.07 0.04 0.08 -2.12 0.00 0.00 175.29 173.80 1pyt s VAL 12 N -0.33 4.59 0.16 1.09 1.01 -0.81 -1.01 120.40 125.10 1pyt s VAL 12 Ca -0.04 -0.11 0.09 0.00 0.00 0.00 0.00 61.98 61.92 1pyt s VAL 12 Cb -0.03 -3.05 -0.04 0.00 0.00 0.00 0.00 36.38 33.26 1pyt s VAL 12 CO 0.01 0.48 -0.13 -0.76 0.00 0.00 0.00 175.10 174.71 1pyt s LEU 13 N 0.23 2.87 -0.49 3.92 1.02 -0.24 -1.74 118.68 124.26 1pyt s LEU 13 Ca 0.02 -0.58 -0.02 0.00 0.02 0.00 0.00 54.13 53.57 1pyt s LEU 13 Cb -0.13 -1.61 0.13 0.00 0.02 0.00 0.00 46.19 44.61 1pyt s LEU 13 CO 0.01 0.13 0.29 -0.60 0.02 0.00 0.00 176.35 176.20 1pyt s ARG 14 N -2.60 2.19 0.38 1.70 6.06 0.29 -2.16 118.95 124.81 1pyt s ARG 14 Ca 0.23 -2.12 -0.15 0.00 -2.50 0.00 0.00 55.73 51.19 1pyt s ARG 14 Cb -0.09 -3.61 -0.08 0.00 0.06 0.00 0.00 34.95 31.22 1pyt s ARG 14 CO 0.13 -1.11 0.80 0.42 -2.50 0.00 0.00 175.30 173.05 1pyt s ILE 15 N 0.63 4.66 -0.21 4.11 1.01 0.14 -2.65 121.20 128.89 1pyt s ILE 15 Ca 0.12 0.95 -0.03 0.00 0.00 0.00 0.00 60.65 61.68 1pyt s ILE 15 Cb -0.22 -3.66 0.07 0.00 0.01 0.00 0.00 42.46 38.66 1pyt s ILE 15 CO -0.04 -0.36 0.07 -0.89 0.00 0.00 0.00 174.94 173.72 1pyt s THR 16 N -2.20 0.35 -0.36 2.92 2.01 -0.57 -1.78 115.64 116.00 1pyt s THR 16 Ca 0.55 -0.59 -0.19 0.00 0.31 0.00 0.00 61.69 61.77 1pyt s THR 16 Cb -0.10 -0.99 0.00 0.00 0.01 0.00 0.00 72.50 71.42 1pyt s THR 16 CO 0.23 -0.34 0.57 0.00 -0.69 0.00 0.00 174.62 174.39 1pyt s ALA 17 N 1.93 3.45 0.12 7.40 0.00 -1.26 -4.21 121.76 129.19 1pyt s ALA 17 Ca 0.02 -0.99 -0.23 0.00 0.00 0.00 0.00 51.96 50.77 1pyt s ALA 17 Cb -0.17 -3.11 -0.05 0.00 0.00 0.00 0.00 23.12 19.79 1pyt s ALA 17 CO -0.14 -1.34 1.68 0.00 0.00 0.00 0.00 175.76 175.96 1pyt h ALA 18 N 8.51 -0.10 -2.32 0.00 0.00 -1.96 -2.65 119.26 120.75 1pyt h ALA 18 Ca -0.27 0.03 -0.25 0.00 0.00 0.00 0.00 54.91 54.42 1pyt h ALA 18 Cb 1.12 0.26 -0.15 0.00 0.00 0.00 0.00 17.79 19.02 1pyt h ALA 18 CO 0.81 -0.60 -0.66 0.16 0.00 0.00 0.00 179.25 178.95 1pyt s ASP 19 N -5.05 0.93 0.27 0.00 -4.77 -1.26 -4.25 116.67 102.55 1pyt s ASP 19 Ca -0.14 -1.17 0.19 0.00 -3.30 0.00 0.00 52.55 48.13 1pyt s ASP 19 Cb 0.09 0.17 0.95 0.00 -1.09 0.00 0.00 42.92 43.04 1pyt s ASP 19 CO 0.67 -0.61 1.03 1.21 0.70 0.00 0.00 175.17 178.18 1pyt n GLU 20 N -0.17 -0.03 0.19 2.11 0.00 -1.26 0.14 120.64 121.61 1pyt n GLU 20 Ca -0.07 0.86 -0.15 0.00 0.00 0.00 0.00 57.16 57.80 1pyt n GLU 20 Cb 0.63 -1.63 -0.08 0.00 0.00 0.00 0.00 31.44 30.36 1pyt n GLU 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1pyt h ALA 21 N 1.15 -0.41 0.00 4.31 0.00 -1.97 -1.12 119.26 121.22 1pyt h ALA 21 Ca 0.57 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.39 1pyt h ALA 21 Cb 1.73 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 19.68 1pyt h ALA 21 CO -0.38 -0.72 -0.02 0.93 0.00 0.00 0.00 179.25 179.06 1pyt h GLU 22 N -0.42 0.00 -0.04 0.00 5.08 0.89 -2.49 114.58 117.61 1pyt h GLU 22 Ca -0.04 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.28 1pyt h GLU 22 Cb 0.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.57 1pyt h GLU 22 CO 0.07 0.02 -0.13 0.28 -1.00 0.00 0.00 179.01 178.24 1pyt h VAL 23 N 0.00 1.47 -0.35 3.13 2.07 -1.08 -2.90 116.25 118.60 1pyt h VAL 23 Ca -0.00 -1.59 0.02 0.00 0.82 0.00 0.00 66.70 65.95 1pyt h VAL 23 Cb 0.05 2.42 -0.02 0.00 -1.52 0.00 0.00 31.29 32.23 1pyt h VAL 23 CO 0.00 0.43 0.23 1.56 0.02 0.00 0.00 177.57 179.82 1pyt h GLN 24 N -0.42 0.38 -0.02 1.57 4.20 -0.78 -2.23 115.11 117.82 1pyt h GLN 24 Ca -0.01 -0.02 -0.16 0.00 0.06 0.00 0.00 58.65 58.52 1pyt h GLN 24 Cb 0.78 -0.09 -0.02 0.00 0.30 0.00 0.00 27.48 28.45 1pyt h GLN 24 CO 0.03 0.25 -0.71 1.15 -0.67 0.00 0.00 178.83 178.88 1pyt h THR 25 N 0.39 1.47 0.00 -0.54 2.02 -1.48 0.33 112.91 115.10 1pyt h THR 25 Ca 0.14 -2.33 -0.05 0.00 0.77 0.00 0.00 66.41 64.94 1pyt h THR 25 Cb 0.07 2.25 -0.01 0.00 -1.74 0.00 0.00 68.15 68.72 1pyt h THR 25 CO -0.03 0.67 -0.22 1.62 0.37 0.00 0.00 175.52 177.93 1pyt h VAL 26 N 0.07 0.45 0.00 3.16 3.04 -1.24 -2.80 116.25 118.93 1pyt h VAL 26 Ca -0.01 -1.29 -0.21 0.00 -1.01 0.00 0.00 66.70 64.18 1pyt h VAL 26 Cb 1.26 1.94 -0.03 0.00 -2.01 0.00 0.00 31.29 32.45 1pyt h VAL 26 CO 0.10 0.21 -1.00 0.11 -1.01 0.00 0.00 177.57 175.98 1pyt h LYS 27 N 0.00 0.00 0.00 4.17 1.57 -1.11 -2.94 116.57 118.26 1pyt h LYS 27 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1pyt h LYS 27 Cb 0.92 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.23 1pyt h LYS 27 CO 0.03 0.98 0.00 0.39 -0.57 0.00 0.00 179.45 180.28 1pyt n GLU 28 N -3.34 0.56 -0.00 3.15 1.02 0.08 -0.66 120.64 121.44 1pyt n GLU 28 Ca -0.00 0.01 0.07 0.00 -0.02 0.00 0.00 57.16 57.21 1pyt n GLU 28 Cb 0.94 -1.50 -0.10 0.00 -0.02 0.00 0.00 31.44 30.76 1pyt n GLU 28 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1pyt n LEU 29 N -1.01 0.17 0.09 -4.62 7.94 -1.12 -4.40 117.00 114.05 1pyt n LEU 29 Ca 0.13 -0.13 -0.13 0.00 -1.11 0.00 0.00 56.01 54.78 1pyt n LEU 29 Cb 0.07 0.00 -0.08 0.00 0.53 0.00 0.00 43.42 43.94 1pyt n LEU 29 CO 0.10 0.04 0.10 -0.08 -1.11 0.00 0.00 177.39 176.45 1pyt h GLU 30 N 0.00 0.26 -0.20 1.96 4.81 -0.83 -3.14 114.58 117.43 1pyt h GLU 30 Ca 0.00 -0.35 -0.04 0.00 -0.13 0.00 0.00 59.36 58.84 1pyt h GLU 30 Cb 0.55 0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.04 1pyt h GLU 30 CO 0.00 1.10 -0.07 -0.44 -0.73 0.00 0.00 179.01 178.88 1pyt h ASP 31 N 0.11 0.29 -0.34 1.04 3.32 -1.71 -3.38 116.42 115.75 1pyt h ASP 31 Ca -0.09 -0.05 -0.20 0.00 0.02 0.00 0.00 57.03 56.71 1pyt h ASP 31 Cb 1.74 -0.08 -0.02 0.00 0.22 0.00 0.00 39.33 41.19 1pyt h ASP 31 CO 0.17 0.40 0.64 -0.76 -1.72 0.00 0.00 179.24 177.97 1pyt s LEU 32 N -8.90 2.79 0.28 1.55 1.43 -1.19 -4.80 118.68 109.84 1pyt s LEU 32 Ca -0.06 -1.30 0.01 0.00 -1.03 0.00 0.00 54.13 51.75 1pyt s LEU 32 Cb 0.16 -2.59 0.60 0.00 0.03 0.00 0.00 46.19 44.39 1pyt s LEU 32 CO 0.74 -3.73 1.76 -0.33 0.23 0.00 0.00 176.35 175.02 1pyt h GLU 33 N 10.62 0.64 0.00 1.70 5.08 -1.86 -2.35 114.58 128.41 1pyt h GLU 33 Ca 0.13 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1pyt h GLU 33 Cb 0.97 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 30.07 1pyt h GLU 33 CO 1.14 0.43 0.13 1.12 -1.00 0.00 0.00 179.01 180.82 1pyt h HIS 34 N 0.66 0.00 0.00 4.33 2.07 -1.96 -2.43 115.15 117.83 1pyt h HIS 34 Ca 0.50 0.00 -0.09 0.00 -2.85 0.00 0.00 60.37 57.94 1pyt h HIS 34 Cb 0.73 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.70 1pyt h HIS 34 CO -0.07 0.00 -0.41 -0.07 -3.07 0.00 0.00 177.93 174.32 1pyt h LEU 34 N 0.00 0.00 -1.96 6.12 3.38 -1.79 -3.48 115.31 117.59 1pyt h LEU 34 Ca 0.00 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.60 1pyt h LEU 34 Cb 0.26 0.00 0.11 0.00 0.09 0.00 0.00 40.66 41.12 1pyt h LEU 34 CO 0.00 0.41 -0.83 0.00 0.09 0.00 0.00 178.44 178.11 1pyt n GLN 34 N -3.53 -4.75 -2.65 1.13 6.02 -0.91 -4.52 117.38 108.17 1pyt n GLN 34 Ca -0.00 0.71 -0.39 0.00 -0.01 0.00 0.00 57.00 57.31 1pyt n GLN 34 Cb 0.53 -5.39 -0.05 0.00 1.02 0.00 0.00 30.24 26.35 1pyt n GLN 34 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1pyt s LEU 35 N -6.38 4.52 -0.46 1.08 1.02 -1.26 -4.44 118.68 112.76 1pyt s LEU 35 Ca 0.10 2.04 -0.01 0.00 0.02 0.00 0.00 54.13 56.28 1pyt s LEU 35 Cb -0.02 -3.74 0.12 0.00 0.02 0.00 0.00 46.19 42.57 1pyt s LEU 35 CO 0.78 -0.04 0.24 -0.62 0.02 0.00 0.00 176.35 176.73 1pyt s ASP 36 N -1.20 5.09 -0.54 2.29 2.15 -0.33 -4.97 116.67 119.17 1pyt s ASP 36 Ca 0.45 -2.32 -0.28 0.00 0.43 0.00 0.00 52.55 50.83 1pyt s ASP 36 Cb -0.26 -1.79 0.00 0.00 -0.30 0.00 0.00 42.92 40.58 1pyt s ASP 36 CO 0.33 -0.45 1.55 -0.36 -0.17 0.00 0.00 175.17 176.07 1pyt s PHE 37 N 0.71 2.11 0.21 -5.34 0.40 -1.26 0.19 117.98 115.00 1pyt s PHE 37 Ca 0.11 0.55 0.06 0.00 -0.60 0.00 0.00 56.93 57.05 1pyt s PHE 37 Cb -0.22 -4.30 0.16 0.00 0.51 0.00 0.00 43.02 39.17 1pyt s PHE 37 CO -0.04 -2.17 1.49 -1.49 0.70 0.00 0.00 175.22 173.71 1pyt h TRP 38 N 12.01 0.18 -2.09 0.36 4.06 -1.12 -3.36 115.95 126.00 1pyt h TRP 38 Ca -0.28 -0.09 -0.56 0.00 2.06 0.00 0.00 58.89 60.03 1pyt h TRP 38 Cb 1.12 -0.03 -0.38 0.00 -1.00 0.00 0.00 29.16 28.87 1pyt h TRP 38 CO 1.02 0.81 -1.04 -2.13 -3.56 0.00 0.00 178.44 173.55 1pyt n ARG 39 N -3.74 0.50 -0.84 0.49 0.63 0.90 -4.88 116.66 109.72 1pyt n ARG 39 Ca -0.02 -3.15 -0.35 0.00 -0.92 0.00 0.00 57.85 53.41 1pyt n ARG 39 Cb 0.70 -1.40 0.10 0.00 0.45 0.00 0.00 32.46 32.31 1pyt n ARG 39 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1pyt n GLY 40 N 2.00 -2.89 3.61 5.14 0.00 -1.26 -2.23 105.19 109.56 1pyt n GLY 40 Ca 0.24 -0.65 -0.43 0.00 0.00 0.00 0.00 46.02 45.18 1pyt n GLY 40 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1pyt n PRO 41 N -0.16 1.48 0.00 1.61 -0.02 -1.26 -4.80 135.00 131.86 1pyt n PRO 41 Ca 0.01 0.52 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 1pyt n PRO 41 Cb 0.61 -1.97 0.00 0.00 -0.02 0.00 0.00 33.50 32.12 1pyt n PRO 41 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1pyt n GLY 42 N 1.14 4.92 3.78 -1.23 0.00 -1.26 -5.13 105.19 107.41 1pyt n GLY 42 Ca 0.09 -0.60 -0.35 0.00 0.00 0.00 0.00 46.02 45.15 1pyt n GLY 42 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1pyt s GLN 47 N 4.88 3.62 0.73 1.61 -0.21 -1.26 -4.96 119.66 124.07 1pyt s GLN 47 Ca 0.00 1.55 -0.15 0.00 0.02 0.00 0.00 55.36 56.78 1pyt s GLN 47 Cb 0.00 -2.14 0.04 0.00 1.00 0.00 0.00 33.01 31.91 1pyt s GLN 47 CO 0.00 -0.61 1.20 -2.14 -2.12 0.00 0.00 175.29 171.61 1pyt s PRO 48 N -3.11 2.15 0.00 2.91 0.02 -1.26 -2.77 135.00 132.93 1pyt s PRO 48 Ca 0.68 1.72 0.00 0.00 0.02 0.00 0.00 61.00 63.43 1pyt s PRO 48 Cb -0.22 -1.84 0.00 0.00 0.02 0.00 0.00 34.50 32.46 1pyt s PRO 48 CO 0.26 -1.82 0.00 0.41 -0.33 0.00 0.00 177.00 175.52 1pyt n GLY 49 N 0.31 2.98 3.77 0.52 0.00 -1.00 -5.01 105.19 106.76 1pyt n GLY 49 Ca 0.13 -0.82 -0.32 0.00 0.00 0.00 0.00 46.02 45.01 1pyt n GLY 49 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1pyt s SER 50 N 0.00 4.94 0.35 1.61 0.01 -1.12 -4.96 113.70 114.54 1pyt s SER 50 Ca 0.00 1.95 -0.19 0.00 1.31 0.00 0.00 55.95 59.02 1pyt s SER 50 Cb 0.00 -2.54 -0.10 0.00 0.21 0.00 0.00 66.02 63.59 1pyt s SER 50 CO 0.00 -1.74 0.83 -2.16 0.41 0.00 0.00 173.24 170.58 1pyt s PRO 51 N -4.32 4.16 -0.33 12.44 0.04 -1.26 -4.64 135.00 141.08 1pyt s PRO 51 Ca 0.65 0.91 0.01 0.00 0.04 0.00 0.00 61.00 62.62 1pyt s PRO 51 Cb -0.20 -2.42 0.09 0.00 0.04 0.00 0.00 34.50 32.02 1pyt s PRO 51 CO 0.46 0.12 0.04 0.42 0.04 0.00 0.00 177.00 178.08 1pyt s ILE 52 N -1.98 2.59 -0.14 0.56 1.01 -0.73 -4.80 121.20 117.70 1pyt s ILE 52 Ca 0.56 -1.98 -0.10 0.00 0.00 0.00 0.00 60.65 59.13 1pyt s ILE 52 Cb -0.11 -2.73 -0.05 0.00 0.01 0.00 0.00 42.46 39.58 1pyt s ILE 52 CO 0.17 -0.42 0.19 -1.81 0.00 0.00 0.00 174.94 173.06 1pyt s ASP 53 N 1.20 6.39 -0.08 3.58 1.01 -0.95 0.29 116.67 128.11 1pyt s ASP 53 Ca 0.04 0.45 -0.11 0.00 0.71 0.00 0.00 52.55 53.64 1pyt s ASP 53 Cb -0.20 -2.11 0.02 0.00 1.01 0.00 0.00 42.92 41.64 1pyt s ASP 53 CO -0.05 0.28 0.28 0.54 0.21 0.00 0.00 175.17 176.43 1pyt s VAL 54 N -0.39 0.02 -0.31 -1.27 0.11 -0.92 -0.07 120.40 117.59 1pyt s VAL 54 Ca 0.14 -0.18 -0.11 0.00 -2.93 0.00 0.00 61.98 58.90 1pyt s VAL 54 Cb -0.12 -0.46 -0.03 0.00 -1.53 0.00 0.00 36.38 34.24 1pyt s VAL 54 CO 0.03 -0.10 0.19 -0.60 -3.33 0.00 0.00 175.10 171.30 1pyt s ARG 55 N -0.34 3.63 -0.21 1.54 3.52 0.13 -1.08 118.95 126.14 1pyt s ARG 55 Ca -0.05 -0.54 -0.04 0.00 -0.13 0.00 0.00 55.73 54.97 1pyt s ARG 55 Cb -0.03 -3.68 -0.02 0.00 -1.56 0.00 0.00 34.95 29.66 1pyt s ARG 55 CO 0.01 -0.33 -0.02 0.14 -0.81 0.00 0.00 175.30 174.29 1pyt s VAL 56 N 1.71 3.65 0.78 7.11 -7.23 -0.18 -1.18 120.40 125.06 1pyt s VAL 56 Ca 0.06 -0.41 -0.15 0.00 -1.81 0.00 0.00 61.98 59.68 1pyt s VAL 56 Cb -0.17 -2.66 0.00 0.00 0.56 0.00 0.00 36.38 34.12 1pyt s VAL 56 CO 0.09 0.42 0.69 -2.65 -0.31 0.00 0.00 175.10 173.35 1pyt n PRO 57 N 4.54 0.20 -0.27 4.82 -0.02 -1.26 -2.69 135.00 140.32 1pyt n PRO 57 Ca -0.18 0.12 -0.01 0.00 -2.02 0.00 0.00 63.50 61.42 1pyt n PRO 57 Cb 0.51 -2.01 0.12 0.00 -0.02 0.00 0.00 33.50 32.10 1pyt n PRO 57 CO 0.00 0.00 0.00 0.35 1.98 0.00 0.00 175.50 177.83 1pyt h PHE 58 N -0.68 0.84 0.00 6.00 3.57 -1.85 -1.35 116.94 123.47 1pyt h PHE 58 Ca -0.45 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.04 1pyt h PHE 58 Cb 1.32 -0.27 -0.00 0.00 2.79 0.00 0.00 35.95 39.79 1pyt h PHE 58 CO 0.38 0.43 -0.13 -1.35 -2.23 0.00 0.00 178.31 175.41 1pyt h PRO 59 N 0.84 0.00 -0.50 6.41 0.11 -1.95 -2.07 132.00 134.84 1pyt h PRO 59 Ca 0.33 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.44 1pyt h PRO 59 Cb 0.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.27 1pyt h PRO 59 CO -0.17 0.13 0.00 0.43 -0.21 0.00 0.00 178.00 178.18 1pyt n SER 60 N -3.48 3.54 0.49 -2.05 7.64 -0.76 -4.60 113.62 114.40 1pyt n SER 60 Ca -0.01 -1.99 -0.20 0.00 1.01 0.00 0.00 58.87 57.68 1pyt n SER 60 Cb 0.28 -0.33 -0.10 0.00 -1.01 0.00 0.00 64.21 63.06 1pyt n SER 60 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 1pyt h LEU 61 N 4.29 -1.13 -0.48 -3.43 5.85 -0.52 -1.09 115.31 118.80 1pyt h LEU 61 Ca 0.00 0.04 -0.11 0.00 0.84 0.00 0.00 57.88 58.66 1pyt h LEU 61 Cb 0.96 0.30 -0.01 0.00 0.37 0.00 0.00 40.66 42.28 1pyt h LEU 61 CO 0.00 -0.78 -0.12 -0.61 -0.34 0.00 0.00 178.44 176.59 1pyt h GLN 62 N -1.28 0.92 -0.71 1.25 5.75 -1.81 -2.51 115.11 116.73 1pyt h GLN 62 Ca -0.13 -0.35 -0.03 0.00 -0.15 0.00 0.00 58.65 57.99 1pyt h GLN 62 Cb 0.99 -0.05 -0.03 0.00 1.07 0.00 0.00 27.48 29.46 1pyt h GLN 62 CO 0.19 1.01 0.31 0.00 -2.65 0.00 0.00 178.83 177.69 1pyt h ALA 63 N 0.88 1.22 -0.18 3.38 0.00 -1.84 -1.57 119.26 121.16 1pyt h ALA 63 Ca 0.12 -0.16 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 1pyt h ALA 63 Cb 0.67 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1pyt h ALA 63 CO 0.05 0.58 -0.11 0.28 0.00 0.00 0.00 179.25 180.05 1pyt h VAL 64 N 1.01 1.32 0.28 0.00 2.07 -1.08 -2.50 116.25 117.34 1pyt h VAL 64 Ca 0.24 -1.20 -0.01 0.00 0.82 0.00 0.00 66.70 66.55 1pyt h VAL 64 Cb 0.15 1.73 -0.01 0.00 -1.52 0.00 0.00 31.29 31.63 1pyt h VAL 64 CO -0.03 0.36 -0.30 0.11 0.02 0.00 0.00 177.57 177.73 1pyt h LYS 65 N 0.06 -0.56 -0.84 1.57 1.57 -1.17 -0.35 116.57 116.86 1pyt h LYS 65 Ca 0.04 0.04 0.23 0.00 -1.87 0.00 0.00 60.65 59.09 1pyt h LYS 65 Cb 0.61 0.13 -0.04 0.00 0.08 0.00 0.00 32.23 33.01 1pyt h LYS 65 CO 0.03 -0.37 0.59 0.28 -0.57 0.00 0.00 179.45 179.41 1pyt h VAL 66 N -0.58 0.61 0.02 0.50 2.07 -1.39 0.78 116.25 118.25 1pyt h VAL 66 Ca -0.03 -0.03 -0.00 0.00 0.82 0.00 0.00 66.70 67.45 1pyt h VAL 66 Cb 0.51 0.51 0.00 0.00 -1.52 0.00 0.00 31.29 30.79 1pyt h VAL 66 CO -0.05 0.02 -0.01 0.15 0.02 0.00 0.00 177.57 177.70 1pyt h PHE 67 N 0.09 -0.03 0.95 1.57 3.04 -0.88 0.24 116.94 121.92 1pyt h PHE 67 Ca 0.41 -0.00 -0.05 0.00 3.98 0.00 0.00 57.97 62.31 1pyt h PHE 67 Cb 1.48 0.01 0.01 0.00 2.56 0.00 0.00 35.95 40.01 1pyt h PHE 67 CO -0.00 0.10 -0.46 -0.07 -2.02 0.00 0.00 178.31 175.86 1pyt h LEU 68 N -0.15 -1.10 -0.62 0.59 4.07 0.20 -2.59 115.31 115.71 1pyt h LEU 68 Ca -0.00 0.04 0.12 0.00 0.08 0.00 0.00 57.88 58.12 1pyt h LEU 68 Cb 0.14 0.29 -0.12 0.00 1.08 0.00 0.00 40.66 42.05 1pyt h LEU 68 CO 0.01 -0.78 -0.17 -0.33 -1.08 0.00 0.00 178.44 176.09 1pyt h GLU 69 N -1.28 -0.02 -0.10 1.13 5.08 -0.08 0.13 114.58 119.44 1pyt h GLU 69 Ca -0.13 0.00 0.03 0.00 -1.00 0.00 0.00 59.36 58.26 1pyt h GLU 69 Cb 0.99 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.24 1pyt h GLU 69 CO 0.21 -0.01 0.09 0.00 -1.00 0.00 0.00 179.01 178.30 1pyt h ALA 70 N 1.57 1.83 -0.37 3.43 0.00 -0.49 0.21 119.26 125.44 1pyt h ALA 70 Ca 0.29 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1pyt h ALA 70 Cb 0.47 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1pyt h ALA 70 CO -0.64 -0.14 0.00 0.72 0.00 0.00 0.00 179.25 179.19 1pyt n HIS 71 N -4.09 0.48 -3.48 0.00 8.25 0.40 -4.96 115.22 111.82 1pyt n HIS 71 Ca -0.01 -0.24 -0.18 0.00 -0.26 0.00 0.00 57.72 57.03 1pyt n HIS 71 Cb 0.20 0.00 0.07 0.00 1.12 0.00 0.00 29.99 31.38 1pyt n HIS 71 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1pyt n GLY 72 N 1.41 -0.50 3.18 -1.41 0.00 0.73 -4.99 105.19 103.61 1pyt n GLY 72 Ca 0.19 0.20 -0.32 0.00 0.00 0.00 0.00 46.02 46.09 1pyt n GLY 72 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pyt s ILE 73 N -3.45 2.02 0.08 -0.61 1.01 -0.99 -5.04 121.20 114.23 1pyt s ILE 73 Ca 0.09 -0.97 -0.25 0.00 0.00 0.00 0.00 60.65 59.52 1pyt s ILE 73 Cb -0.02 -1.77 -0.06 0.00 0.01 0.00 0.00 42.46 40.62 1pyt s ILE 73 CO 0.76 0.55 0.77 0.00 0.00 0.00 0.00 174.94 177.02 1pyt s ARG 74 N 0.63 4.52 0.00 2.79 1.70 -1.26 -4.29 118.95 123.04 1pyt s ARG 74 Ca -0.12 1.10 -0.14 0.00 -0.47 0.00 0.00 55.73 56.10 1pyt s ARG 74 Cb -0.16 -3.34 0.02 0.00 -0.57 0.00 0.00 34.95 30.90 1pyt s ARG 74 CO 0.02 0.36 0.29 1.52 -1.08 0.00 0.00 175.30 176.41 1pyt s TYR 75 N -0.34 -0.13 0.19 5.89 -0.85 -1.26 -1.51 117.35 119.33 1pyt s TYR 75 Ca 0.38 0.15 0.05 0.00 -0.52 0.00 0.00 57.07 57.13 1pyt s TYR 75 Cb -0.21 0.08 -0.05 0.00 0.38 0.00 0.00 41.96 42.16 1pyt s TYR 75 CO 0.24 -0.41 -0.09 -0.98 -1.52 0.00 0.00 175.55 172.80 1pyt s ARG 76 N -1.63 1.22 -0.42 -3.49 1.70 -1.08 -4.92 118.95 110.32 1pyt s ARG 76 Ca -0.12 -1.56 -0.17 0.00 -0.47 0.00 0.00 55.73 53.41 1pyt s ARG 76 Cb -0.04 -0.77 0.02 0.00 -0.57 0.00 0.00 34.95 33.59 1pyt s ARG 76 CO 0.02 0.06 0.45 0.42 -1.08 0.00 0.00 175.30 175.17 1pyt s ILE 77 N -3.25 5.07 -0.08 4.99 1.01 -1.26 -0.55 121.20 127.13 1pyt s ILE 77 Ca 0.22 -0.31 -0.24 0.00 0.00 0.00 0.00 60.65 60.32 1pyt s ILE 77 Cb 0.03 -4.04 -0.20 0.00 0.01 0.00 0.00 42.46 38.25 1pyt s ILE 77 CO 0.05 -0.43 0.86 0.24 0.00 0.00 0.00 174.94 175.66 1pyt h MET 78 N 8.73 -0.06 -5.01 2.79 2.86 -1.66 -3.44 114.93 119.13 1pyt h MET 78 Ca -0.26 0.00 -0.65 0.00 -2.06 0.00 0.00 59.70 56.73 1pyt h MET 78 Cb 1.11 0.01 -0.35 0.00 0.06 0.00 0.00 31.60 32.44 1pyt h MET 78 CO 0.80 0.58 -0.86 0.42 1.06 0.00 0.00 176.91 178.92 1pyt s ILE 79 N -2.99 1.92 0.11 -1.22 1.01 -1.05 -5.00 121.20 113.98 1pyt s ILE 79 Ca -0.15 -0.87 -0.01 0.00 0.00 0.00 0.00 60.65 59.62 1pyt s ILE 79 Cb -0.01 -1.73 -0.23 0.00 0.01 0.00 0.00 42.46 40.51 1pyt s ILE 79 CO 0.57 0.52 1.24 -0.08 0.00 0.00 0.00 174.94 177.19 1pyt h GLU 80 N 7.67 0.22 -1.84 2.79 4.81 -1.86 -2.14 114.58 124.23 1pyt h GLU 80 Ca -0.38 -0.33 -0.23 0.00 -0.13 0.00 0.00 59.36 58.29 1pyt h GLU 80 Cb 1.16 0.11 -0.30 0.00 0.63 0.00 0.00 28.75 30.36 1pyt h GLU 80 CO 0.57 1.11 -0.57 0.34 -0.73 0.00 0.00 179.01 179.73 1pyt s ASP 81 N -7.02 0.79 0.26 1.04 -1.08 -1.24 -4.57 116.67 104.86 1pyt s ASP 81 Ca -0.03 -0.52 -0.02 0.00 -0.52 0.00 0.00 52.55 51.45 1pyt s ASP 81 Cb 0.08 0.92 0.41 0.00 -1.46 0.00 0.00 42.92 42.87 1pyt s ASP 81 CO 0.86 -0.36 1.87 0.58 0.52 0.00 0.00 175.17 178.64 1pyt h VAL 82 N 6.17 1.06 -0.91 1.11 2.07 -1.70 -2.29 116.25 121.77 1pyt h VAL 82 Ca -0.10 -0.39 0.05 0.00 0.82 0.00 0.00 66.70 67.08 1pyt h VAL 82 Cb 1.11 -0.16 -0.05 0.00 -1.52 0.00 0.00 31.29 30.66 1pyt h VAL 82 CO 0.28 0.21 0.59 -0.61 0.02 0.00 0.00 177.57 178.06 1pyt h GLN 83 N 1.13 1.07 -0.24 1.57 5.75 -1.81 -1.70 115.11 120.87 1pyt h GLN 83 Ca 0.43 -0.06 -0.01 0.00 -0.15 0.00 0.00 58.65 58.86 1pyt h GLN 83 Cb 0.20 -0.24 -0.01 0.00 1.07 0.00 0.00 27.48 28.50 1pyt h GLN 83 CO -0.18 0.70 0.11 0.77 -2.65 0.00 0.00 178.83 177.58 1pyt h SER 84 N 1.10 0.29 0.40 -0.69 0.02 -1.73 0.49 113.55 113.43 1pyt h SER 84 Ca 0.37 -0.02 -0.02 0.00 -0.84 0.00 0.00 61.79 61.28 1pyt h SER 84 Cb 0.08 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.56 1pyt h SER 84 CO -0.12 0.25 -0.19 -0.07 -1.14 0.00 0.00 176.83 175.56 1pyt h LEU 85 N 0.33 -0.45 -1.22 5.07 3.38 -1.34 -2.45 115.31 118.62 1pyt h LEU 85 Ca 0.09 -0.13 0.21 0.00 0.09 0.00 0.00 57.88 58.14 1pyt h LEU 85 Cb 0.05 0.12 -0.09 0.00 0.09 0.00 0.00 40.66 40.82 1pyt h LEU 85 CO -0.01 -0.06 0.62 0.25 0.09 0.00 0.00 178.44 179.33 1pyt h LEU 86 N -0.92 0.61 -1.30 1.67 6.46 -1.28 0.39 115.31 120.94 1pyt h LEU 86 Ca -0.05 0.08 -0.04 0.00 -0.12 0.00 0.00 57.88 57.74 1pyt h LEU 86 Cb 0.55 -0.03 -0.02 0.00 -0.73 0.00 0.00 40.66 40.44 1pyt h LEU 86 CO 0.09 0.20 0.01 0.44 -0.62 0.00 0.00 178.44 178.56 1pyt h ASP 87 N 0.59 0.44 0.12 1.25 5.19 -0.73 -0.89 116.42 122.39 1pyt h ASP 87 Ca 0.55 -0.07 -0.01 0.00 -0.62 0.00 0.00 57.03 56.88 1pyt h ASP 87 Cb 1.11 -0.12 0.00 0.00 0.18 0.00 0.00 39.33 40.50 1pyt h ASP 87 CO -0.31 0.50 -0.06 -0.33 -3.12 0.00 0.00 179.24 175.93 1pyt h GLU 88 N 0.46 -0.16 -0.46 3.56 5.08 0.17 -2.88 114.58 120.35 1pyt h GLU 88 Ca 0.10 0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.55 1pyt h GLU 88 Cb 0.29 0.04 -0.10 0.00 0.50 0.00 0.00 28.75 29.48 1pyt h GLU 88 CO 0.01 0.32 -0.38 1.49 -1.00 0.00 0.00 179.01 179.45 1pyt h GLU 89 N -0.80 -0.25 -0.58 2.33 4.81 -0.92 0.95 114.58 120.12 1pyt h GLU 89 Ca -0.02 0.02 0.05 0.00 -0.13 0.00 0.00 59.36 59.29 1pyt h GLU 89 Cb 0.55 0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.96 1pyt h GLU 89 CO 0.03 -0.17 0.38 1.96 -0.73 0.00 0.00 179.01 180.48 1pyt h GLN 90 N -0.26 0.56 0.00 1.92 7.50 -1.28 -1.53 115.11 122.03 1pyt h GLN 90 Ca 0.17 -0.03 -0.12 0.00 0.50 0.00 0.00 58.65 59.17 1pyt h GLN 90 Cb 0.56 -0.13 -0.02 0.00 0.05 0.00 0.00 27.48 27.95 1pyt h GLN 90 CO -0.60 0.37 -0.58 1.49 -1.50 0.00 0.00 178.83 178.01 1pyt h GLU 91 N 0.58 0.00 -0.00 1.46 4.22 -0.66 -2.53 114.58 117.64 1pyt h GLU 91 Ca 0.25 0.00 -0.00 0.00 0.08 0.00 0.00 59.36 59.68 1pyt h GLU 91 Cb 0.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1pyt h GLU 91 CO -0.07 0.58 -0.01 0.37 -2.18 0.00 0.00 179.01 177.69 1pyt h GLN 92 N 0.00 0.01 -0.64 1.92 -0.00 -0.13 -2.46 115.11 113.81 1pyt h GLN 92 Ca -0.01 -0.01 0.13 0.00 -0.00 0.00 0.00 58.65 58.76 1pyt h GLN 92 Cb 1.13 0.00 -0.09 0.00 0.00 0.00 0.00 27.48 28.52 1pyt h GLN 92 CO 0.08 0.66 0.14 0.52 0.00 0.00 0.00 178.83 180.23 1pyt h MET 93 N -0.63 0.26 -0.19 1.69 2.86 -1.30 0.76 114.93 118.37 1pyt h MET 93 Ca -0.00 -0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.60 1pyt h MET 93 Cb 0.66 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 32.26 1pyt h MET 93 CO 0.00 0.17 0.04 0.35 1.06 0.00 0.00 176.91 178.53 1pyt h PHE 94 N 0.26 0.33 -0.14 -0.22 3.04 -1.50 -2.54 116.94 116.17 1pyt h PHE 94 Ca 0.34 -0.04 0.04 0.00 3.98 0.00 0.00 57.97 62.29 1pyt h PHE 94 Cb 0.53 -0.09 -0.01 0.00 2.56 0.00 0.00 35.95 38.95 1pyt h PHE 94 CO -0.26 0.45 0.18 0.00 -2.02 0.00 0.00 178.31 176.67 1pyt h ALA 95 N 0.84 1.70 -0.55 2.41 0.00 -0.60 -2.72 119.26 120.34 1pyt h ALA 95 Ca 0.06 -0.01 -0.31 0.00 0.00 0.00 0.00 54.91 54.65 1pyt h ALA 95 Cb 0.29 0.01 -0.18 0.00 0.00 0.00 0.00 17.79 17.91 1pyt h ALA 95 CO 0.00 -0.26 0.08 -1.13 0.00 0.00 0.00 179.25 177.95 1pyt n SER 96 N -3.70 3.22 -4.72 0.00 3.41 0.10 -5.04 113.62 106.88 1pyt n SER 96 Ca 0.01 -3.76 -0.35 0.00 -0.26 0.00 0.00 58.87 54.51 1pyt n SER 96 Cb 0.29 -0.68 -0.08 0.00 -0.26 0.00 0.00 64.21 63.48 1pyt n SER 96 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pyt s GLN 97 N -3.33 4.18 0.22 4.33 -2.07 -1.03 -5.00 119.66 116.96 1pyt s GLN 97 Ca 0.49 -0.22 -0.23 0.00 -1.82 0.00 0.00 55.36 53.58 1pyt s GLN 97 Cb 0.43 -3.43 0.04 0.00 -1.09 0.00 0.00 33.01 28.96 1pyt s GLN 97 CO 0.02 0.27 0.82 -1.54 -1.32 0.00 0.00 175.29 173.54 1pyt s SER 98 N 0.44 -0.24 0.00 12.60 1.04 -1.26 -5.11 113.70 121.17 1pyt s SER 98 Ca 0.08 -0.49 0.18 0.00 0.48 0.00 0.00 55.95 56.20 1pyt s SER 98 Cb -0.11 0.62 0.14 0.00 0.10 0.00 0.00 66.02 66.76 1pyt s SER 98 CO -0.01 -1.13 1.05 0.54 0.98 0.00 0.00 173.24 174.67