#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f93 n HIS 6 N 0.00 0.00 -1.30 0.00 -0.00 -1.26 -4.77 115.22 107.89 1f93 n HIS 6 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 1f93 n HIS 6 Cb 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 29.99 29.92 1f93 n HIS 6 CO 0.00 0.00 0.00 -2.13 -0.00 0.00 0.00 176.34 174.21 1f93 n ARG 7 N -0.24 -3.55 -1.52 -0.41 0.63 -1.26 -4.62 116.66 105.69 1f93 n ARG 7 Ca 0.00 2.71 -0.39 0.00 -0.92 0.00 0.00 57.85 59.25 1f93 n ARG 7 Cb 0.00 -3.25 -0.09 0.00 0.45 0.00 0.00 32.46 29.57 1f93 n ARG 7 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 1f93 n LEU 8 N -1.81 1.32 -4.28 6.15 4.77 -0.80 -4.88 117.00 117.46 1f93 n LEU 8 Ca 0.00 -0.14 -0.33 0.00 -0.03 0.00 0.00 56.01 55.50 1f93 n LEU 8 Cb 0.24 -1.25 0.13 0.00 -2.33 0.00 0.00 43.42 40.20 1f93 n LEU 8 CO 0.00 -1.13 -0.57 -0.24 -1.33 0.00 0.00 177.39 174.11 1f93 n SER 9 N 13.07 -2.67 0.04 -1.43 2.88 -1.26 -4.28 113.62 119.96 1f93 n SER 9 Ca 0.51 0.10 0.18 0.00 -1.33 0.00 0.00 58.87 58.34 1f93 n SER 9 Cb 0.28 -1.00 0.69 0.00 -0.75 0.00 0.00 64.21 63.43 1f93 n SER 9 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1f93 h ALA 10 N -1.67 2.41 0.15 -1.46 0.00 -1.98 -0.06 119.26 116.64 1f93 h ALA 10 Ca -0.47 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.41 1f93 h ALA 10 Cb 1.33 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.15 1f93 h ALA 10 CO 0.34 -0.56 -0.07 1.05 0.00 0.00 0.00 179.25 180.01 1f93 h GLU 11 N 0.00 -0.19 -0.49 0.00 -0.00 -1.99 -2.28 114.58 109.63 1f93 h GLU 11 Ca 0.21 0.01 -0.00 0.00 -0.00 0.00 0.00 59.36 59.58 1f93 h GLU 11 Cb 0.86 0.04 -0.02 0.00 -0.00 0.00 0.00 28.75 29.63 1f93 h GLU 11 CO -0.00 0.16 0.31 0.93 -0.00 0.00 0.00 179.01 180.40 1f93 h GLU 12 N -0.56 0.67 -0.90 1.06 5.08 -1.49 -2.11 114.58 116.33 1f93 h GLU 12 Ca -0.02 -0.05 0.02 0.00 -1.00 0.00 0.00 59.36 58.31 1f93 h GLU 12 Cb 0.43 -0.14 -0.05 0.00 0.50 0.00 0.00 28.75 29.49 1f93 h GLU 12 CO 0.03 0.47 0.59 0.07 -1.00 0.00 0.00 179.01 179.18 1f93 h ARG 13 N 0.66 1.13 0.00 2.33 -0.00 -1.11 0.73 114.38 118.12 1f93 h ARG 13 Ca 0.18 -0.07 -0.03 0.00 -0.00 0.00 0.00 59.98 60.06 1f93 h ARG 13 Cb -0.03 -0.25 -0.00 0.00 -0.00 0.00 0.00 29.97 29.68 1f93 h ARG 13 CO -0.04 0.75 -0.13 0.22 -0.00 0.00 0.00 179.97 180.77 1f93 h ASP 14 N 1.16 0.00 -0.01 0.08 1.82 -0.78 -1.84 116.42 116.86 1f93 h ASP 14 Ca 0.34 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.98 1f93 h ASP 14 Cb -0.05 0.00 0.00 0.00 0.68 0.00 0.00 39.33 39.96 1f93 h ASP 14 CO -0.09 0.13 -0.32 0.00 -1.61 0.00 0.00 179.24 177.35 1f93 n GLN 15 N -3.63 2.28 -0.02 0.28 1.13 -0.58 -4.65 117.38 112.20 1f93 n GLN 15 Ca -0.02 -0.50 -0.02 0.00 -1.94 0.00 0.00 57.00 54.52 1f93 n GLN 15 Cb 0.26 -1.12 -0.03 0.00 0.11 0.00 0.00 30.24 29.47 1f93 n GLN 15 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 1f93 n LEU 16 N -0.48 1.00 -0.12 1.08 4.77 0.14 -4.79 117.00 118.62 1f93 n LEU 16 Ca 0.04 -0.01 -0.13 0.00 -0.03 0.00 0.00 56.01 55.88 1f93 n LEU 16 Cb 0.23 0.01 -0.03 0.00 -2.33 0.00 0.00 43.42 41.30 1f93 n LEU 16 CO 0.17 0.25 0.54 0.25 -1.33 0.00 0.00 177.39 177.27 1f93 h LEU 17 N 0.00 0.99 -0.70 2.23 5.85 -1.53 -3.35 115.31 118.81 1f93 h LEU 17 Ca -0.10 -0.47 0.13 0.00 0.84 0.00 0.00 57.88 58.29 1f93 h LEU 17 Cb 1.20 -0.28 -0.13 0.00 0.37 0.00 0.00 40.66 41.82 1f93 h LEU 17 CO -0.00 1.26 -0.23 -0.65 -0.34 0.00 0.00 178.44 178.48 1f93 h PRO 18 N 0.74 -0.04 -0.42 5.25 0.11 -1.83 0.16 132.00 135.97 1f93 h PRO 18 Ca 0.06 0.00 0.02 0.00 0.11 0.00 0.00 66.00 66.19 1f93 h PRO 18 Cb 0.99 0.01 -0.02 0.00 0.11 0.00 0.00 31.00 32.08 1f93 h PRO 18 CO 0.10 -0.03 0.28 -0.91 -0.21 0.00 0.00 178.00 177.23 1f93 h ASN 19 N -0.04 0.44 0.01 -2.05 2.35 -1.90 -0.17 115.58 114.21 1f93 h ASN 19 Ca 0.32 -0.01 -0.03 0.00 -0.55 0.00 0.00 56.30 56.03 1f93 h ASN 19 Cb 0.54 -0.11 -0.00 0.00 0.05 0.00 0.00 38.32 38.80 1f93 h ASN 19 CO -0.74 0.31 -0.17 -0.07 -1.65 0.00 0.00 177.43 175.11 1f93 h LEU 20 N 0.52 0.03 -1.89 1.61 3.38 -1.30 -3.31 115.31 114.35 1f93 h LEU 20 Ca 0.16 -0.95 0.01 0.00 0.09 0.00 0.00 57.88 57.19 1f93 h LEU 20 Cb 0.02 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 1f93 h LEU 20 CO -0.04 1.07 0.10 -0.09 0.09 0.00 0.00 178.44 179.57 1f93 h ARG 21 N -0.96 0.14 0.20 1.13 2.43 -0.65 -2.10 114.38 114.58 1f93 h ARG 21 Ca -0.04 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.12 1f93 h ARG 21 Cb 1.07 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.57 1f93 h ARG 21 CO -0.01 0.09 -0.34 0.00 -1.51 0.00 0.00 179.97 178.21 1f93 h ALA 22 N 1.92 -0.93 -1.08 2.80 0.00 -1.12 -3.26 119.26 117.59 1f93 h ALA 22 Ca 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1f93 h ALA 22 Cb 0.05 0.66 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1f93 h ALA 22 CO -0.01 -0.98 0.00 0.28 0.00 0.00 0.00 179.25 178.54 1f93 n VAL 23 N -4.40 0.00 -1.53 0.00 0.31 -1.05 -4.81 118.33 106.85 1f93 n VAL 23 Ca -0.07 1.32 0.00 0.00 -0.01 0.00 0.00 64.34 65.58 1f93 n VAL 23 Cb 0.28 -2.10 0.00 0.00 -0.91 0.00 0.00 33.84 31.11 1f93 n VAL 23 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1f93 n GLY 24 N -0.90 0.76 3.78 2.92 0.00 -1.10 -5.13 105.19 105.52 1f93 n GLY 24 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1f93 n GLY 24 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1f93 s TRP 25 N 0.00 3.47 0.03 1.61 0.52 -0.82 -4.67 118.94 119.09 1f93 s TRP 25 Ca 0.00 1.70 0.01 0.00 0.02 0.00 0.00 56.10 57.83 1f93 s TRP 25 Cb 0.00 -3.07 -0.02 0.00 -1.15 0.00 0.00 33.47 29.23 1f93 s TRP 25 CO 0.00 -0.30 -0.05 -0.80 0.02 0.00 0.00 176.95 175.83 1f93 s ASN 26 N -1.50 0.49 0.24 2.95 0.01 -0.38 -3.94 114.94 112.80 1f93 s ASN 26 Ca 0.53 -0.57 -0.22 0.00 -0.71 0.00 0.00 52.86 51.89 1f93 s ASN 26 Cb -0.22 0.09 -0.09 0.00 0.41 0.00 0.00 41.25 41.44 1f93 s ASN 26 CO 0.28 -0.30 0.78 -0.70 -1.51 0.00 0.00 177.10 175.65 1f93 s GLU 27 N -1.78 4.37 0.72 -0.60 2.56 -1.26 0.19 118.70 122.91 1f93 s GLU 27 Ca -0.11 1.01 -0.11 0.00 0.00 0.00 0.00 54.97 55.75 1f93 s GLU 27 Cb -0.08 -2.90 0.03 0.00 2.00 0.00 0.00 34.13 33.17 1f93 s GLU 27 CO -0.01 0.39 1.10 -0.51 -0.56 0.00 0.00 175.26 175.66 1f93 s LEU 28 N -1.90 2.84 -0.13 2.70 1.43 -0.14 -4.91 118.68 118.56 1f93 s LEU 28 Ca 0.44 1.19 -0.19 0.00 -1.03 0.00 0.00 54.13 54.53 1f93 s LEU 28 Cb -0.18 -3.95 -0.04 0.00 0.03 0.00 0.00 46.19 42.05 1f93 s LEU 28 CO 0.22 -1.47 0.53 -1.61 0.23 0.00 0.00 176.35 174.25 1f93 s GLU 29 N -5.30 4.31 0.00 1.70 8.01 -1.26 -3.95 118.70 122.20 1f93 s GLU 29 Ca 0.59 0.52 0.00 0.00 0.01 0.00 0.00 54.97 56.09 1f93 s GLU 29 Cb -0.12 -3.48 0.00 0.00 -4.31 0.00 0.00 34.13 26.23 1f93 s GLU 29 CO 0.52 0.04 0.00 0.41 0.01 0.00 0.00 175.26 176.25 1f93 n GLY 30 N 3.42 0.40 2.93 -1.39 0.00 -1.26 -4.97 105.19 104.32 1f93 n GLY 30 Ca -0.05 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.84 1f93 n GLY 30 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1f93 s ARG 31 N -0.69 0.09 -1.04 1.61 3.52 -1.25 -5.09 118.95 116.11 1f93 s ARG 31 Ca 0.00 0.28 -0.22 0.00 -0.13 0.00 0.00 55.73 55.67 1f93 s ARG 31 Cb 0.00 -0.11 0.07 0.00 -1.56 0.00 0.00 34.95 33.35 1f93 s ARG 31 CO 0.00 -0.12 1.42 0.34 -0.81 0.00 0.00 175.30 176.14 1f93 s ASP 32 N 0.80 6.57 0.08 -2.12 3.68 -1.26 -3.85 116.67 120.56 1f93 s ASP 32 Ca -0.06 -1.68 -0.26 0.00 2.13 0.00 0.00 52.55 52.68 1f93 s ASP 32 Cb -0.08 -2.54 0.08 0.00 -1.45 0.00 0.00 42.92 38.94 1f93 s ASP 32 CO -0.04 -1.39 0.76 0.00 0.13 0.00 0.00 175.17 174.64 1f93 s ALA 33 N 4.45 -1.70 0.12 3.66 0.00 -1.26 -3.14 121.76 123.88 1f93 s ALA 33 Ca 0.44 0.72 0.08 0.00 0.00 0.00 0.00 51.96 53.20 1f93 s ALA 33 Cb -0.00 0.64 -0.04 0.00 0.00 0.00 0.00 23.12 23.71 1f93 s ALA 33 CO -0.08 -0.75 -0.11 0.96 0.00 0.00 0.00 175.76 175.78 1f93 s ILE 34 N -3.42 3.24 0.04 0.00 -4.36 -0.77 -0.97 121.20 114.96 1f93 s ILE 34 Ca 0.04 -1.40 -0.03 0.00 -0.26 0.00 0.00 60.65 59.00 1f93 s ILE 34 Cb -0.01 -2.53 -0.02 0.00 1.25 0.00 0.00 42.46 41.14 1f93 s ILE 34 CO -0.10 0.06 0.03 0.12 0.24 0.00 0.00 174.94 175.29 1f93 s PHE 35 N -1.31 0.34 -0.29 1.37 5.36 0.13 -0.86 117.98 122.72 1f93 s PHE 35 Ca 0.22 -0.76 -0.15 0.00 -0.96 0.00 0.00 56.93 55.28 1f93 s PHE 35 Cb -0.10 -0.25 0.12 0.00 -0.34 0.00 0.00 43.02 42.45 1f93 s PHE 35 CO 0.13 -0.35 0.82 0.15 -1.46 0.00 0.00 175.22 174.51 1f93 s LYS 36 N -3.06 0.52 0.05 10.12 3.01 -0.68 -1.25 119.74 128.46 1f93 s LYS 36 Ca -0.01 1.01 -0.24 0.00 -1.01 0.00 0.00 55.97 55.71 1f93 s LYS 36 Cb 0.02 0.27 -0.06 0.00 -1.01 0.00 0.00 37.83 37.05 1f93 s LYS 36 CO -0.07 -0.13 0.73 -0.65 0.51 0.00 0.00 175.35 175.75 1f93 s GLN 37 N 1.84 4.47 0.08 1.68 -0.21 -1.26 -2.06 119.66 124.20 1f93 s GLN 37 Ca -0.08 1.02 0.10 0.00 0.02 0.00 0.00 55.36 56.41 1f93 s GLN 37 Cb -0.06 -3.34 -0.03 0.00 1.00 0.00 0.00 33.01 30.58 1f93 s GLN 37 CO -0.18 0.35 -0.25 -0.06 -2.12 0.00 0.00 175.29 173.03 1f93 s PHE 38 N -0.26 2.36 -0.03 0.91 0.08 0.19 -4.99 117.98 116.24 1f93 s PHE 38 Ca 0.37 -0.37 0.02 0.00 0.12 0.00 0.00 56.93 57.06 1f93 s PHE 38 Cb -0.20 -1.35 0.01 0.00 -0.57 0.00 0.00 43.02 40.91 1f93 s PHE 38 CO 0.22 0.23 -0.05 -1.58 -0.10 0.00 0.00 175.22 173.94 1f93 s HIS 39 N -0.93 0.68 0.46 0.36 5.65 -1.26 -1.16 115.29 119.10 1f93 s HIS 39 Ca 0.13 -0.16 0.02 0.00 0.25 0.00 0.00 55.06 55.30 1f93 s HIS 39 Cb -0.10 -0.55 -0.01 0.00 -1.18 0.00 0.00 32.58 30.74 1f93 s HIS 39 CO 0.04 -0.11 0.08 1.19 -0.65 0.00 0.00 174.74 175.29 1f93 n PHE 40 N 3.57 0.61 -0.09 3.88 3.01 -0.07 -5.02 117.46 123.35 1f93 n PHE 40 Ca -0.21 -2.63 -0.13 0.00 1.01 0.00 0.00 57.45 55.49 1f93 n PHE 40 Cb 0.53 -0.16 -0.01 0.00 -0.01 0.00 0.00 39.48 39.83 1f93 n PHE 40 CO 0.00 0.00 0.00 -0.22 1.01 0.00 0.00 176.76 177.55 1f93 h LYS 41 N 0.00 0.87 -3.56 -1.08 3.64 -1.87 -3.46 116.57 111.11 1f93 h LYS 41 Ca -0.37 -0.50 -0.13 0.00 -1.27 0.00 0.00 60.65 58.38 1f93 h LYS 41 Cb 1.27 0.04 -0.05 0.00 -0.41 0.00 0.00 32.23 33.08 1f93 h LYS 41 CO 0.60 1.14 0.02 0.16 -2.27 0.00 0.00 179.45 179.11 1f93 s ASP 42 N -6.89 0.36 0.18 4.20 1.47 -1.26 -4.95 116.67 109.79 1f93 s ASP 42 Ca -0.10 -1.23 -0.12 0.00 1.18 0.00 0.00 52.55 52.27 1f93 s ASP 42 Cb 0.11 0.73 0.17 0.00 -0.34 0.00 0.00 42.92 43.59 1f93 s ASP 42 CO 0.88 -1.44 1.76 0.15 0.68 0.00 0.00 175.17 177.20 1f93 h PHE 43 N 2.08 0.36 -0.43 2.11 3.57 -1.93 -0.89 116.94 121.80 1f93 h PHE 43 Ca -0.29 0.02 0.09 0.00 3.53 0.00 0.00 57.97 61.32 1f93 h PHE 43 Cb 1.25 -0.08 -0.09 0.00 2.79 0.00 0.00 35.95 39.81 1f93 h PHE 43 CO 1.24 0.13 -0.16 -0.91 -2.23 0.00 0.00 178.31 176.38 1f93 h ASN 44 N 0.39 -0.57 -0.06 0.41 2.35 -1.97 0.81 115.58 116.95 1f93 h ASN 44 Ca 0.24 0.15 -0.00 0.00 -0.55 0.00 0.00 56.30 56.14 1f93 h ASN 44 Cb 0.24 0.33 -0.00 0.00 0.05 0.00 0.00 38.32 38.94 1f93 h ASN 44 CO -0.23 -0.20 0.03 0.03 -1.65 0.00 0.00 177.43 175.41 1f93 h ARG 45 N -0.07 0.08 -0.57 0.81 2.47 -1.87 -0.11 114.38 115.12 1f93 h ARG 45 Ca 0.21 -0.01 0.11 0.00 -1.26 0.00 0.00 59.98 59.03 1f93 h ARG 45 Cb 0.39 -0.01 -0.09 0.00 -1.65 0.00 0.00 29.97 28.61 1f93 h ARG 45 CO -0.48 0.18 0.08 0.00 0.56 0.00 0.00 179.97 180.31 1f93 h ALA 46 N 0.90 0.63 0.00 0.04 0.00 0.21 0.75 119.26 121.78 1f93 h ALA 46 Ca 0.02 0.14 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1f93 h ALA 46 Cb 0.13 0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1f93 h ALA 46 CO -0.00 -0.34 -0.15 0.35 0.00 0.00 0.00 179.25 179.10 1f93 h PHE 47 N 0.20 0.00 -0.28 0.00 3.57 0.79 -2.82 116.94 118.39 1f93 h PHE 47 Ca 0.30 0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.70 1f93 h PHE 47 Cb 0.45 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.18 1f93 h PHE 47 CO -0.28 0.15 -0.21 0.78 -2.23 0.00 0.00 178.31 176.52 1f93 h GLY 48 N 2.95 0.70 -0.95 2.40 0.00 0.67 -0.53 103.07 108.33 1f93 h GLY 48 Ca -0.00 -0.68 0.00 0.00 0.00 0.00 0.00 47.33 46.65 1f93 h GLY 48 CO 0.02 0.62 0.00 0.33 0.00 0.00 0.00 176.54 177.51 1f93 n PHE 49 N -4.34 0.00 0.00 5.60 7.35 0.09 -1.44 117.46 124.71 1f93 n PHE 49 Ca -0.04 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.65 1f93 n PHE 49 Cb 0.42 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.25 1f93 n PHE 49 CO 0.00 0.00 0.00 2.41 -0.76 0.00 0.00 176.76 178.41 1f93 n THR 51 N 0.40 0.00 0.04 -2.13 -1.04 -0.21 -1.37 114.28 109.97 1f93 n THR 51 Ca 0.00 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 61.90 1f93 n THR 51 Cb 0.00 0.00 -0.06 0.00 -1.82 0.00 0.00 70.33 68.45 1f93 n THR 51 CO 0.00 0.00 0.00 0.03 -0.64 0.00 0.00 175.07 174.46 1f93 h ARG 52 N 0.00 -0.07 -0.88 -2.82 3.08 -1.51 -1.63 114.38 110.54 1f93 h ARG 52 Ca 0.00 0.00 0.06 0.00 0.07 0.00 0.00 59.98 60.12 1f93 h ARG 52 Cb 0.00 0.02 -0.06 0.00 0.08 0.00 0.00 29.97 30.01 1f93 h ARG 52 CO 0.00 -0.05 0.57 0.28 -1.07 0.00 0.00 179.97 179.70 1f93 h VAL 53 N -0.08 1.06 -0.60 2.04 2.07 -1.49 -2.09 116.25 117.17 1f93 h VAL 53 Ca 0.02 -0.34 -0.01 0.00 0.82 0.00 0.00 66.70 67.19 1f93 h VAL 53 Cb 0.10 -0.02 -0.03 0.00 -1.52 0.00 0.00 31.29 29.83 1f93 h VAL 53 CO -0.05 0.18 0.34 0.00 0.02 0.00 0.00 177.57 178.06 1f93 h ALA 54 N 1.52 0.77 -0.89 1.67 0.00 -1.64 0.09 119.26 120.78 1f93 h ALA 54 Ca 0.38 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 1f93 h ALA 54 Cb 0.20 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 1f93 h ALA 54 CO -0.14 0.27 0.46 -0.07 0.00 0.00 0.00 179.25 179.78 1f93 h LEU 55 N 0.81 1.13 -0.60 0.00 3.38 -0.64 -1.62 115.31 117.77 1f93 h LEU 55 Ca 0.21 -0.12 -0.15 0.00 0.09 0.00 0.00 57.88 57.92 1f93 h LEU 55 Cb 0.03 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.48 1f93 h LEU 55 CO -0.04 0.92 -0.48 -0.61 0.09 0.00 0.00 178.44 178.33 1f93 h GLN 56 N 1.25 0.55 -0.55 1.13 5.75 -1.14 -2.67 115.11 119.43 1f93 h GLN 56 Ca 0.31 -0.31 0.02 0.00 -0.15 0.00 0.00 58.65 58.52 1f93 h GLN 56 Cb 0.06 0.02 -0.03 0.00 1.07 0.00 0.00 27.48 28.61 1f93 h GLN 56 CO -0.05 0.91 0.37 0.00 -2.65 0.00 0.00 178.83 177.41 1f93 h ALA 57 N 1.04 1.67 -0.11 3.38 0.00 -0.31 -0.52 119.26 124.41 1f93 h ALA 57 Ca 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1f93 h ALA 57 Cb 1.00 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 1f93 h ALA 57 CO 0.09 0.29 -0.03 1.49 0.00 0.00 0.00 179.25 181.09 1f93 h GLU 58 N 0.69 0.21 -0.34 0.00 4.81 -1.00 0.26 114.58 119.21 1f93 h GLU 58 Ca 0.21 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.36 1f93 h GLU 58 Cb 0.01 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 1f93 h GLU 58 CO -0.05 0.52 0.21 0.87 -0.73 0.00 0.00 179.01 179.83 1f93 h LYS 59 N -0.11 0.46 0.00 1.92 1.57 -1.07 -1.35 116.57 117.99 1f93 h LYS 59 Ca 0.03 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1f93 h LYS 59 Cb 0.44 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.65 1f93 h LYS 59 CO 0.01 0.31 -0.66 1.28 -0.57 0.00 0.00 179.45 179.83 1f93 n LEU 60 N -4.47 0.68 -3.00 2.94 4.77 -0.27 -4.92 117.00 112.73 1f93 n LEU 60 Ca 0.02 0.20 -0.21 0.00 -0.03 0.00 0.00 56.01 55.99 1f93 n LEU 60 Cb 0.07 -0.18 0.01 0.00 -2.33 0.00 0.00 43.42 41.00 1f93 n LEU 60 CO 0.35 -0.04 -0.06 -0.67 -1.33 0.00 0.00 177.39 175.64 1f93 n ASP 61 N -2.07 -4.96 -3.94 -1.43 2.03 0.84 -4.95 116.55 102.06 1f93 n ASP 61 Ca 0.03 -0.23 -0.21 0.00 0.52 0.00 0.00 54.79 54.91 1f93 n ASP 61 Cb 0.43 -4.07 -0.16 0.00 -0.72 0.00 0.00 41.12 36.60 1f93 n ASP 61 CO 0.00 0.00 0.00 -2.28 -1.92 0.00 0.00 177.20 173.00 1f93 s HIS 62 N -3.00 0.93 0.07 -0.67 2.46 -0.69 -5.03 115.29 109.37 1f93 s HIS 62 Ca 0.27 -0.28 0.09 0.00 0.47 0.00 0.00 55.06 55.60 1f93 s HIS 62 Cb -0.13 -0.75 -0.03 0.00 -0.13 0.00 0.00 32.58 31.54 1f93 s HIS 62 CO 0.33 -0.19 -0.25 -1.01 -2.47 0.00 0.00 174.74 171.15 1f93 s HIS 63 N 0.73 2.16 0.61 3.88 3.76 -1.26 -4.43 115.29 120.74 1f93 s HIS 63 Ca -0.11 -0.40 -0.10 0.00 -0.15 0.00 0.00 55.06 54.30 1f93 s HIS 63 Cb -0.14 -1.25 -0.03 0.00 1.11 0.00 0.00 32.58 32.27 1f93 s HIS 63 CO 0.01 0.18 1.00 -1.25 -0.85 0.00 0.00 174.74 173.84 1f93 s PRO 64 N -1.51 3.49 -0.58 8.40 0.04 -1.26 -4.87 135.00 138.70 1f93 s PRO 64 Ca 0.11 0.62 -0.10 0.00 0.04 0.00 0.00 61.00 61.67 1f93 s PRO 64 Cb -0.10 -2.12 0.15 0.00 0.04 0.00 0.00 34.50 32.47 1f93 s PRO 64 CO 0.03 -0.58 0.47 -1.21 0.04 0.00 0.00 177.00 175.76 1f93 s GLU 65 N -5.13 2.81 0.10 4.56 2.02 -0.07 -4.98 118.70 118.00 1f93 s GLU 65 Ca 0.54 -2.03 0.09 0.00 0.02 0.00 0.00 54.97 53.59 1f93 s GLU 65 Cb -0.11 -4.06 -0.04 0.00 0.10 0.00 0.00 34.13 30.03 1f93 s GLU 65 CO 0.52 -1.23 -0.23 1.67 0.02 0.00 0.00 175.26 176.01 1f93 s TRP 66 N 0.91 1.94 -0.08 1.61 -2.14 -1.26 -0.41 118.94 119.50 1f93 s TRP 66 Ca 0.10 -0.40 0.03 0.00 2.66 0.00 0.00 56.10 58.49 1f93 s TRP 66 Cb -0.22 -1.07 0.01 0.00 -3.10 0.00 0.00 33.47 29.08 1f93 s TRP 66 CO -0.02 0.23 -0.19 0.12 -2.66 0.00 0.00 176.95 174.43 1f93 s PHE 67 N -1.09 2.05 -0.05 1.66 2.19 -0.29 -4.98 117.98 117.47 1f93 s PHE 67 Ca 0.09 -0.81 0.04 0.00 0.33 0.00 0.00 56.93 56.58 1f93 s PHE 67 Cb -0.10 -1.41 -0.00 0.00 -1.31 0.00 0.00 43.02 40.20 1f93 s PHE 67 CO 0.04 -0.35 -0.18 1.21 1.83 0.00 0.00 175.22 177.77 1f93 s ASN 68 N 0.48 2.35 -0.31 6.13 2.47 -1.26 -0.58 114.94 124.22 1f93 s ASN 68 Ca -0.17 -0.39 -0.02 0.00 0.42 0.00 0.00 52.86 52.70 1f93 s ASN 68 Cb -0.17 -0.75 0.10 0.00 -1.45 0.00 0.00 41.25 38.98 1f93 s ASN 68 CO 0.07 0.15 0.13 -0.69 -3.72 0.00 0.00 177.10 173.04 1f93 s VAL 69 N 0.12 0.39 0.00 -5.21 1.01 -0.41 -5.01 120.40 111.29 1f93 s VAL 69 Ca -0.07 -1.16 0.00 0.00 0.00 0.00 0.00 61.98 60.75 1f93 s VAL 69 Cb -0.13 -1.31 0.00 0.00 0.00 0.00 0.00 36.38 34.94 1f93 s VAL 69 CO 0.03 -0.74 0.00 0.00 0.00 0.00 0.00 175.10 174.40 1f93 n TYR 70 N 4.93 0.00 1.01 5.22 9.36 -1.26 -1.49 117.16 134.92 1f93 n TYR 70 Ca -0.02 0.00 0.12 0.00 3.32 0.00 0.00 57.90 61.32 1f93 n TYR 70 Cb 0.41 0.00 0.10 0.00 -0.63 0.00 0.00 39.34 39.22 1f93 n TYR 70 CO 0.00 0.00 0.00 0.27 0.22 0.00 0.00 176.86 177.35 1f93 n ASN 71 N 8.94 2.82 -4.74 2.98 6.94 -1.26 -3.82 115.26 127.12 1f93 n ASN 71 Ca 0.00 -1.91 -0.36 0.00 -0.02 0.00 0.00 54.58 52.29 1f93 n ASN 71 Cb 0.00 0.07 -0.08 0.00 -2.36 0.00 0.00 39.78 37.41 1f93 n ASN 71 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1f93 s LYS 72 N -2.07 3.49 -0.19 -3.83 1.02 -0.56 -0.90 119.74 116.70 1f93 s LYS 72 Ca 0.27 -0.28 -0.02 0.00 0.02 0.00 0.00 55.97 55.95 1f93 s LYS 72 Cb 0.20 -3.08 0.06 0.00 -0.52 0.00 0.00 37.83 34.48 1f93 s LYS 72 CO 0.34 0.59 0.03 0.08 -0.92 0.00 0.00 175.35 175.47 1f93 s VAL 73 N -0.52 0.59 -0.25 3.17 1.01 -0.31 -1.28 120.40 122.81 1f93 s VAL 73 Ca 0.11 -0.56 -0.12 0.00 0.00 0.00 0.00 61.98 61.41 1f93 s VAL 73 Cb -0.12 -1.05 -0.05 0.00 0.00 0.00 0.00 36.38 35.16 1f93 s VAL 73 CO 0.02 -0.16 0.22 -1.00 0.00 0.00 0.00 175.10 174.17 1f93 s HIS 74 N 1.83 3.29 -0.08 5.22 3.76 0.25 -0.63 115.29 128.92 1f93 s HIS 74 Ca -0.01 0.26 0.03 0.00 -0.15 0.00 0.00 55.06 55.19 1f93 s HIS 74 Cb -0.17 -2.36 -0.02 0.00 1.11 0.00 0.00 32.58 31.14 1f93 s HIS 74 CO -0.08 -0.04 -0.16 0.42 -0.85 0.00 0.00 174.74 174.03 1f93 s ILE 75 N 1.39 2.82 -0.08 0.60 1.01 -0.87 -1.13 121.20 124.94 1f93 s ILE 75 Ca 0.09 -0.78 0.02 0.00 0.00 0.00 0.00 60.65 59.98 1f93 s ILE 75 Cb -0.15 -2.12 0.01 0.00 0.01 0.00 0.00 42.46 40.22 1f93 s ILE 75 CO 0.07 0.56 -0.14 -0.89 0.00 0.00 0.00 174.94 174.55 1f93 s THR 76 N -0.22 1.29 0.01 2.92 2.01 0.45 -1.68 115.64 120.42 1f93 s THR 76 Ca -0.00 -0.56 0.08 0.00 0.31 0.00 0.00 61.69 61.52 1f93 s THR 76 Cb -0.13 -1.17 -0.02 0.00 0.01 0.00 0.00 72.50 71.19 1f93 s THR 76 CO 0.03 0.39 -0.25 -0.76 -0.69 0.00 0.00 174.62 173.35 1f93 s LEU 77 N 0.70 2.11 0.00 4.42 1.43 -0.04 -0.89 118.68 126.41 1f93 s LEU 77 Ca -0.13 -0.51 0.00 0.00 -1.03 0.00 0.00 54.13 52.46 1f93 s LEU 77 Cb -0.16 -1.23 0.00 0.00 0.03 0.00 0.00 46.19 44.83 1f93 s LEU 77 CO 0.03 0.27 0.00 -0.24 0.23 0.00 0.00 176.35 176.64 1f93 n SER 78 N 2.12 0.00 -3.76 2.29 2.88 -1.26 -1.85 113.62 114.04 1f93 n SER 78 Ca -0.16 0.00 -0.24 0.00 -1.33 0.00 0.00 58.87 57.14 1f93 n SER 78 Cb 0.52 0.00 -0.17 0.00 -0.75 0.00 0.00 64.21 63.81 1f93 n SER 78 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 1f93 s THR 79 N -2.01 0.37 0.00 2.46 -4.23 -0.12 -4.94 115.64 107.17 1f93 s THR 79 Ca 0.00 0.03 0.00 0.00 -1.18 0.00 0.00 61.69 60.54 1f93 s THR 79 Cb 0.00 -0.60 0.00 0.00 1.34 0.00 0.00 72.50 73.24 1f93 s THR 79 CO 0.00 0.17 0.87 1.41 -0.54 0.00 0.00 174.62 176.54 1f93 n HIS 80 N 5.14 0.00 0.00 3.99 8.25 -1.26 0.06 115.22 131.40 1f93 n HIS 80 Ca -0.07 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.39 1f93 n HIS 80 Cb 0.50 -0.37 0.00 0.00 1.12 0.00 0.00 29.99 31.23 1f93 n HIS 80 CO 0.00 0.00 0.00 -0.85 0.64 0.00 0.00 176.34 176.13 1f93 n GLU 81 N -2.21 0.00 0.00 -0.41 -0.00 -1.26 0.18 120.64 116.93 1f93 n GLU 81 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.16 57.16 1f93 n GLU 81 Cb 0.00 -1.12 0.00 0.00 -0.00 0.00 0.00 31.44 30.32 1f93 n GLU 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1f93 n ALA 83 N 0.00 -2.61 0.00 0.00 0.00 0.47 -4.89 120.51 113.48 1f93 n ALA 83 Ca 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.34 1f93 n ALA 83 Cb 0.00 -1.33 0.00 0.00 0.00 0.00 0.00 19.45 18.12 1f93 n ALA 83 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1f93 n GLY 84 N -1.72 -0.87 3.75 0.00 0.00 -1.10 -4.57 105.19 100.68 1f93 n GLY 84 Ca -0.11 -1.26 -0.40 0.00 0.00 0.00 0.00 46.02 44.25 1f93 n GLY 84 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1f93 s LEU 85 N 0.00 4.60 0.00 0.99 1.43 -1.25 -0.95 118.68 123.50 1f93 s LEU 85 Ca 0.00 1.97 0.01 0.00 -1.03 0.00 0.00 54.13 55.09 1f93 s LEU 85 Cb 0.00 -3.67 -0.00 0.00 0.03 0.00 0.00 46.19 42.55 1f93 s LEU 85 CO 0.00 0.09 0.26 -1.20 0.23 0.00 0.00 176.35 175.73 1f93 n SER 86 N 1.32 -0.70 -2.20 2.29 7.64 -1.26 -1.91 113.62 118.80 1f93 n SER 86 Ca -0.01 -2.28 -0.07 0.00 1.01 0.00 0.00 58.87 57.52 1f93 n SER 86 Cb 0.47 1.40 -0.10 0.00 -1.01 0.00 0.00 64.21 64.97 1f93 n SER 86 CO 0.00 0.00 0.00 -1.84 -3.01 0.00 0.00 175.04 170.19 1f93 n GLU 87 N -0.38 1.18 0.00 1.43 0.00 -1.26 -2.23 120.64 119.37 1f93 n GLU 87 Ca 0.02 -0.59 0.00 0.00 0.00 0.00 0.00 57.16 56.59 1f93 n GLU 87 Cb 0.38 -1.79 0.00 0.00 0.00 0.00 0.00 31.44 30.02 1f93 n GLU 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 1f93 n ARG 88 N 2.70 0.00 -0.10 3.44 1.74 -1.26 -4.83 116.66 118.34 1f93 n ARG 88 Ca 0.25 0.00 -0.11 0.00 -0.77 0.00 0.00 57.85 57.22 1f93 n ARG 88 Cb 0.54 -0.03 -0.03 0.00 -1.02 0.00 0.00 32.46 31.92 1f93 n ARG 88 CO 0.00 0.00 0.00 0.22 -1.52 0.00 0.00 177.63 176.33 1f93 h ASP 89 N 0.00 0.58 -0.37 0.55 1.82 -1.81 -0.27 116.42 116.93 1f93 h ASP 89 Ca 0.00 -0.36 -0.04 0.00 -0.39 0.00 0.00 57.03 56.24 1f93 h ASP 89 Cb 0.00 -0.16 -0.01 0.00 0.68 0.00 0.00 39.33 39.84 1f93 h ASP 89 CO 0.00 0.80 0.07 0.40 -1.61 0.00 0.00 179.24 178.90 1f93 h ILE 90 N 0.36 1.23 0.44 2.25 5.03 -1.92 -0.58 117.51 124.33 1f93 h ILE 90 Ca 0.08 -0.82 -0.01 0.00 -0.12 0.00 0.00 64.86 63.99 1f93 h ILE 90 Cb 0.54 1.06 -0.02 0.00 -3.03 0.00 0.00 36.82 35.37 1f93 h ILE 90 CO 0.03 0.28 -0.39 0.78 -0.68 0.00 0.00 178.15 178.17 1f93 h ASN 91 N 0.46 -1.03 -0.97 1.72 2.35 -1.81 -1.19 115.58 115.10 1f93 h ASN 91 Ca 0.11 0.08 0.04 0.00 -0.55 0.00 0.00 56.30 55.99 1f93 h ASN 91 Cb 0.34 0.34 -0.06 0.00 0.05 0.00 0.00 38.32 38.99 1f93 h ASN 91 CO 0.01 -0.55 0.63 0.25 -1.65 0.00 0.00 177.43 176.11 1f93 h LEU 92 N -0.83 1.04 -0.56 1.61 5.85 -1.02 -2.33 115.31 119.07 1f93 h LEU 92 Ca -0.04 -0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.67 1f93 h LEU 92 Cb 0.73 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.50 1f93 h LEU 92 CO -0.03 0.71 0.34 0.00 -0.34 0.00 0.00 178.44 179.12 1f93 h ALA 93 N 1.40 0.71 -0.60 1.25 0.00 -0.84 -0.41 119.26 120.77 1f93 h ALA 93 Ca 0.39 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 55.24 1f93 h ALA 93 Cb 0.02 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 1f93 h ALA 93 CO -0.13 0.20 0.40 0.77 0.00 0.00 0.00 179.25 180.48 1f93 h SER 94 N 0.76 0.70 -0.64 0.00 0.02 -0.73 -1.32 113.55 112.33 1f93 h SER 94 Ca 0.20 -0.02 -0.07 0.00 -0.84 0.00 0.00 61.79 61.06 1f93 h SER 94 Cb -0.02 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 62.32 1f93 h SER 94 CO -0.04 0.51 0.14 0.15 -1.14 0.00 0.00 176.83 176.45 1f93 h PHE 95 N 0.82 1.11 -0.84 3.45 3.04 -1.08 -1.92 116.94 121.53 1f93 h PHE 95 Ca 0.22 -0.14 0.01 0.00 3.98 0.00 0.00 57.97 62.04 1f93 h PHE 95 Cb -0.09 -0.31 -0.04 0.00 2.56 0.00 0.00 35.95 38.07 1f93 h PHE 95 CO -0.03 0.92 0.55 0.82 -2.02 0.00 0.00 178.31 178.54 1f93 h ILE 96 N 1.00 1.22 -0.28 1.41 2.04 -0.45 -1.71 117.51 120.73 1f93 h ILE 96 Ca 0.21 -0.41 -0.11 0.00 1.00 0.00 0.00 64.86 65.54 1f93 h ILE 96 Cb 0.39 -0.01 -0.01 0.00 -0.74 0.00 0.00 36.82 36.45 1f93 h ILE 96 CO 0.01 0.21 -0.30 -0.33 0.00 0.00 0.00 178.15 177.74 1f93 h GLU 97 N 1.14 0.58 -0.84 2.37 4.39 -0.80 0.16 114.58 121.58 1f93 h GLU 97 Ca 0.31 -0.25 -0.02 0.00 0.34 0.00 0.00 59.36 59.74 1f93 h GLU 97 Cb -0.12 -0.02 -0.04 0.00 -0.10 0.00 0.00 28.75 28.48 1f93 h GLU 97 CO -0.06 0.82 0.45 1.96 -1.16 0.00 0.00 179.01 181.01 1f93 h GLN 98 N 0.50 1.18 0.09 2.33 7.50 -0.56 -2.63 115.11 123.51 1f93 h GLN 98 Ca 0.06 -0.14 -0.15 0.00 0.50 0.00 0.00 58.65 58.92 1f93 h GLN 98 Cb 0.77 -0.23 0.02 0.00 0.05 0.00 0.00 27.48 28.09 1f93 h GLN 98 CO 0.06 0.87 -0.64 0.28 -1.50 0.00 0.00 178.83 177.90 1f93 h VAL 99 N 1.18 1.53 0.00 -0.54 2.07 -1.10 -3.33 116.25 116.06 1f93 h VAL 99 Ca 0.30 -2.37 0.00 0.00 0.82 0.00 0.00 66.70 65.44 1f93 h VAL 99 Cb 0.04 3.06 0.00 0.00 -1.52 0.00 0.00 31.29 32.87 1f93 h VAL 99 CO -0.05 0.67 0.00 0.00 0.02 0.00 0.00 177.57 178.21 1f93 n ALA 100 N -2.63 -0.15 -0.26 1.67 0.00 0.54 -2.21 120.51 117.47 1f93 n ALA 100 Ca -0.12 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.42 1f93 n ALA 100 Cb 0.73 0.25 0.20 0.00 0.00 0.00 0.00 19.45 20.63 1f93 n ALA 100 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1f93 n VAL 101 N -2.06 -0.32 -2.78 0.00 0.24 -1.00 -4.69 118.33 107.73 1f93 n VAL 101 Ca 0.00 1.67 -0.43 0.00 -2.04 0.00 0.00 64.34 63.54 1f93 n VAL 101 Cb 0.00 -2.42 -0.03 0.00 -1.47 0.00 0.00 33.84 29.92 1f93 n VAL 101 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1f93 s SER 102 N -5.03 6.39 0.00 -1.34 1.04 -0.94 -5.15 113.70 108.67 1f93 s SER 102 Ca -0.10 -1.38 0.00 0.00 0.48 0.00 0.00 55.95 54.95 1f93 s SER 102 Cb 0.22 -2.46 0.00 0.00 0.10 0.00 0.00 66.02 63.88 1f93 s SER 102 CO 0.59 -1.38 0.00 0.41 0.98 0.00 0.00 173.24 173.84