#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f93 s HIS 6 N 0.00 0.71 0.07 0.00 -3.43 -1.26 -4.82 115.29 106.56 1f93 s HIS 6 Ca 0.00 -0.65 -0.31 0.00 -0.80 0.00 0.00 55.06 53.30 1f93 s HIS 6 Cb 0.00 -0.42 -0.06 0.00 -1.43 0.00 0.00 32.58 30.66 1f93 s HIS 6 CO 0.00 -0.12 1.30 0.50 -2.00 0.00 0.00 174.74 174.41 1f93 s ARG 7 N -2.37 4.37 0.56 -0.38 3.52 -1.26 -4.27 118.95 119.11 1f93 s ARG 7 Ca -0.03 1.91 -0.21 0.00 -0.13 0.00 0.00 55.73 57.28 1f93 s ARG 7 Cb -0.05 -3.34 -0.05 0.00 -1.56 0.00 0.00 34.95 29.96 1f93 s ARG 7 CO -0.02 -0.37 1.18 1.28 -0.81 0.00 0.00 175.30 176.56 1f93 n LEU 8 N 4.12 4.60 -4.95 -0.88 4.77 -0.98 -4.98 117.00 118.69 1f93 n LEU 8 Ca 0.10 0.92 -0.23 0.00 -0.03 0.00 0.00 56.01 56.77 1f93 n LEU 8 Cb 0.44 -1.48 0.04 0.00 -2.33 0.00 0.00 43.42 40.09 1f93 n LEU 8 CO 0.57 -1.16 0.43 -0.94 -1.33 0.00 0.00 177.39 174.96 1f93 s SER 9 N -1.04 5.30 0.49 -1.43 1.04 -1.26 -4.85 113.70 111.94 1f93 s SER 9 Ca 0.73 0.23 0.16 0.00 0.48 0.00 0.00 55.95 57.55 1f93 s SER 9 Cb -0.43 -1.14 1.18 0.00 0.10 0.00 0.00 66.02 65.73 1f93 s SER 9 CO 0.49 -1.16 2.08 0.00 0.98 0.00 0.00 173.24 175.62 1f93 h ALA 10 N -0.06 2.04 -0.19 5.32 0.00 -1.99 0.11 119.26 124.49 1f93 h ALA 10 Ca -0.44 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.38 1f93 h ALA 10 Cb 1.29 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 1f93 h ALA 10 CO 0.56 -0.09 -0.20 1.05 0.00 0.00 0.00 179.25 180.57 1f93 h GLU 11 N 0.17 0.48 -0.35 0.00 -0.00 -1.99 -2.23 114.58 110.66 1f93 h GLU 11 Ca 0.11 -0.25 -0.06 0.00 -0.00 0.00 0.00 59.36 59.16 1f93 h GLU 11 Cb 0.25 0.01 -0.01 0.00 -0.00 0.00 0.00 28.75 29.00 1f93 h GLU 11 CO -0.02 0.83 -0.01 0.93 -0.00 0.00 0.00 179.01 180.75 1f93 h GLU 12 N 0.14 0.62 -0.88 1.06 5.08 -1.65 -2.70 114.58 116.25 1f93 h GLU 12 Ca 0.03 -0.20 0.06 0.00 -1.00 0.00 0.00 59.36 58.25 1f93 h GLU 12 Cb 0.75 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.88 1f93 h GLU 12 CO 0.05 0.74 0.55 0.00 -1.00 0.00 0.00 179.01 179.34 1f93 h ARG 13 N 0.42 0.96 0.00 2.33 3.08 -0.85 0.85 114.38 121.17 1f93 h ARG 13 Ca 0.10 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 60.07 1f93 h ARG 13 Cb 0.46 -0.22 -0.00 0.00 0.08 0.00 0.00 29.97 30.29 1f93 h ARG 13 CO 0.02 0.64 -0.11 0.22 -1.07 0.00 0.00 179.97 179.67 1f93 h ASP 14 N 0.99 0.00 -0.01 7.04 1.82 -1.16 -1.77 116.42 123.33 1f93 h ASP 14 Ca 0.38 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 57.02 1f93 h ASP 14 Cb 0.18 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.19 1f93 h ASP 14 CO -0.18 0.11 -0.34 0.00 -1.61 0.00 0.00 179.24 177.23 1f93 n GLN 15 N -3.71 2.23 -0.01 0.28 1.13 -0.55 -4.64 117.38 112.11 1f93 n GLN 15 Ca -0.02 -0.51 -0.01 0.00 -1.94 0.00 0.00 57.00 54.52 1f93 n GLN 15 Cb 0.22 -1.13 -0.02 0.00 0.11 0.00 0.00 30.24 29.42 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 0.52 0.02 1.08 4.77 0.18 -4.78 117.00 118.31 1f93 n LEU 16 Ca 0.04 -0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.91 1f93 n LEU 16 Cb 0.24 0.03 0.02 0.00 -2.33 0.00 0.00 43.42 41.38 1f93 n LEU 16 CO 0.18 0.14 0.39 -0.07 -1.33 0.00 0.00 177.39 176.69 1f93 h LEU 17 N 0.00 0.62 -0.63 2.23 3.38 -1.51 -3.35 115.31 116.05 1f93 h LEU 17 Ca -0.06 -0.38 0.13 0.00 0.09 0.00 0.00 57.88 57.66 1f93 h LEU 17 Cb 1.13 -0.18 -0.12 0.00 0.09 0.00 0.00 40.66 41.58 1f93 h LEU 17 CO 0.00 1.12 -0.18 -0.65 0.09 0.00 0.00 178.44 178.82 1f93 h PRO 18 N 0.39 -0.02 -0.36 1.13 0.11 -1.83 0.33 132.00 131.76 1f93 h PRO 18 Ca -0.02 0.00 0.01 0.00 0.11 0.00 0.00 66.00 66.10 1f93 h PRO 18 Cb 1.24 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 1f93 h PRO 18 CO 0.12 -0.01 0.24 -0.91 -0.21 0.00 0.00 178.00 177.23 1f93 h ASN 19 N -0.02 0.40 0.18 -2.05 2.35 -1.90 -0.29 115.58 114.26 1f93 h ASN 19 Ca 0.30 -0.01 -0.29 0.00 -0.55 0.00 0.00 56.30 55.75 1f93 h ASN 19 Cb 0.48 -0.10 0.03 0.00 0.05 0.00 0.00 38.32 38.77 1f93 h ASN 19 CO -0.66 0.29 -1.22 -0.07 -1.65 0.00 0.00 177.43 174.13 1f93 h LEU 20 N 0.48 0.82 -1.16 1.61 3.38 -1.27 -3.25 115.31 115.91 1f93 h LEU 20 Ca 0.13 -0.75 -0.05 0.00 0.09 0.00 0.00 57.88 57.30 1f93 h LEU 20 Cb -0.04 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.43 1f93 h LEU 20 CO -0.03 1.56 0.02 0.03 0.09 0.00 0.00 178.44 180.11 1f93 h ARG 21 N 0.26 0.60 -0.92 1.13 3.08 -0.48 -1.90 114.38 116.16 1f93 h ARG 21 Ca -0.17 -0.13 0.15 0.00 0.07 0.00 0.00 59.98 59.90 1f93 h ARG 21 Cb 1.89 -0.09 -0.08 0.00 0.08 0.00 0.00 29.97 31.78 1f93 h ARG 21 CO 0.23 0.61 0.59 0.00 -1.07 0.00 0.00 179.97 180.32 1f93 h ALA 22 N 1.45 1.83 -0.67 0.04 0.00 -1.10 -1.73 119.26 119.09 1f93 h ALA 22 Ca 0.12 0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.93 1f93 h ALA 22 Cb 0.34 -0.12 -0.08 0.00 0.00 0.00 0.00 17.79 17.93 1f93 h ALA 22 CO 0.01 -0.09 0.16 1.33 0.00 0.00 0.00 179.25 180.66 1f93 n VAL 23 N -4.58 2.87 0.00 0.00 0.24 -0.91 -4.95 118.33 111.00 1f93 n VAL 23 Ca 0.18 -1.58 0.00 0.00 -2.04 0.00 0.00 64.34 60.91 1f93 n VAL 23 Cb 0.50 -0.33 0.00 0.00 -1.47 0.00 0.00 33.84 32.54 1f93 n VAL 23 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1f93 n GLY 24 N 0.11 1.82 3.77 7.63 0.00 -0.65 -5.09 105.19 112.79 1f93 n GLY 24 Ca 0.36 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.99 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 -2.34 2.85 0.05 1.61 0.52 -0.76 -4.74 118.94 116.12 1f93 s TRP 25 Ca 0.00 1.49 0.02 0.00 0.02 0.00 0.00 56.10 57.63 1f93 s TRP 25 Cb 0.00 -3.51 -0.03 0.00 -1.15 0.00 0.00 33.47 28.78 1f93 s TRP 25 CO 0.00 -1.77 -0.07 -0.80 0.02 0.00 0.00 176.95 174.32 1f93 s ASN 26 N -1.07 0.86 0.21 2.95 0.01 -0.41 -4.14 114.94 113.35 1f93 s ASN 26 Ca 0.61 -0.61 -0.22 0.00 -0.71 0.00 0.00 52.86 51.92 1f93 s ASN 26 Cb -0.33 0.05 -0.08 0.00 0.41 0.00 0.00 41.25 41.29 1f93 s ASN 26 CO 0.41 -0.25 0.75 -1.61 -1.51 0.00 0.00 177.10 174.90 1f93 s GLU 27 N -1.89 4.38 0.39 -0.60 2.02 -1.26 0.23 118.70 121.97 1f93 s GLU 27 Ca -0.07 0.99 -0.25 0.00 0.02 0.00 0.00 54.97 55.66 1f93 s GLU 27 Cb -0.08 -3.00 -0.09 0.00 0.10 0.00 0.00 34.13 31.07 1f93 s GLU 27 CO -0.00 0.45 1.13 -0.51 0.02 0.00 0.00 175.26 176.34 1f93 s LEU 28 N -1.70 4.20 -0.86 1.80 1.43 -0.03 -4.91 118.68 118.61 1f93 s LEU 28 Ca 0.41 2.25 -0.20 0.00 -1.03 0.00 0.00 54.13 55.56 1f93 s LEU 28 Cb -0.19 -4.04 0.11 0.00 0.03 0.00 0.00 46.19 42.10 1f93 s LEU 28 CO 0.23 -0.59 1.11 -1.61 0.23 0.00 0.00 176.35 175.72 1f93 s GLU 29 N -2.29 3.46 0.00 1.70 8.01 -1.26 -3.74 118.70 124.58 1f93 s GLU 29 Ca 0.56 -1.45 0.00 0.00 0.01 0.00 0.00 54.97 54.10 1f93 s GLU 29 Cb -0.28 -4.76 0.00 0.00 -4.31 0.00 0.00 34.13 24.78 1f93 s GLU 29 CO 0.35 -1.82 0.00 0.41 0.01 0.00 0.00 175.26 174.21 1f93 n GLY 30 N 5.57 0.77 3.43 -1.39 0.00 -1.26 -5.11 105.19 107.21 1f93 n GLY 30 Ca 0.17 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.05 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 0.00 0.63 -1.04 1.61 3.52 -1.25 -5.09 118.95 117.34 1f93 s ARG 31 Ca 0.00 0.70 -0.22 0.00 -0.13 0.00 0.00 55.73 56.08 1f93 s ARG 31 Cb 0.00 0.31 0.06 0.00 -1.56 0.00 0.00 34.95 33.76 1f93 s ARG 31 CO 0.00 -0.08 1.44 0.34 -0.81 0.00 0.00 175.30 176.19 1f93 s ASP 32 N 0.20 6.55 0.11 -2.12 3.68 -1.26 -3.91 116.67 119.92 1f93 s ASP 32 Ca -0.01 -1.62 -0.25 0.00 2.13 0.00 0.00 52.55 52.81 1f93 s ASP 32 Cb -0.04 -2.55 0.08 0.00 -1.45 0.00 0.00 42.92 38.96 1f93 s ASP 32 CO 0.01 -1.42 0.73 0.00 0.13 0.00 0.00 175.17 174.61 1f93 s ALA 33 N 4.63 -1.65 0.13 3.66 0.00 -1.26 -3.78 121.76 123.49 1f93 s ALA 33 Ca 0.45 0.59 0.07 0.00 0.00 0.00 0.00 51.96 53.08 1f93 s ALA 33 Cb -0.00 0.71 -0.04 0.00 0.00 0.00 0.00 23.12 23.79 1f93 s ALA 33 CO -0.08 -0.78 -0.08 0.96 0.00 0.00 0.00 175.76 175.78 1f93 s ILE 34 N -3.52 3.42 0.04 0.00 -4.36 -0.76 -0.85 121.20 115.17 1f93 s ILE 34 Ca 0.04 -1.38 -0.03 0.00 -0.26 0.00 0.00 60.65 59.02 1f93 s ILE 34 Cb -0.01 -2.65 -0.02 0.00 1.25 0.00 0.00 42.46 41.03 1f93 s ILE 34 CO -0.09 0.02 0.04 0.12 0.24 0.00 0.00 174.94 175.27 1f93 s PHE 35 N -1.42 0.31 -0.29 1.37 5.36 0.14 -0.85 117.98 122.60 1f93 s PHE 35 Ca 0.23 -0.71 -0.21 0.00 -0.96 0.00 0.00 56.93 55.29 1f93 s PHE 35 Cb -0.10 -0.22 0.14 0.00 -0.34 0.00 0.00 43.02 42.50 1f93 s PHE 35 CO 0.15 -0.36 1.08 0.21 -1.46 0.00 0.00 175.22 174.84 1f93 s LYS 36 N -3.00 0.37 -0.03 10.12 2.20 -0.71 -1.29 119.74 127.39 1f93 s LYS 36 Ca -0.02 0.52 -0.15 0.00 -0.36 0.00 0.00 55.97 55.96 1f93 s LYS 36 Cb 0.01 0.14 -0.05 0.00 -1.51 0.00 0.00 37.83 36.42 1f93 s LYS 36 CO -0.06 -0.06 0.40 -0.65 -0.36 0.00 0.00 175.35 174.62 1f93 s GLN 37 N 0.64 3.99 0.08 4.03 -0.21 -1.26 -1.65 119.66 125.28 1f93 s GLN 37 Ca -0.01 0.38 0.10 0.00 0.02 0.00 0.00 55.36 55.84 1f93 s GLN 37 Cb -0.04 -3.27 -0.03 0.00 1.00 0.00 0.00 33.01 30.66 1f93 s GLN 37 CO -0.11 0.58 -0.27 -0.06 -2.12 0.00 0.00 175.29 173.32 1f93 s PHE 38 N -0.70 2.31 -0.01 0.91 0.08 0.29 -4.99 117.98 115.86 1f93 s PHE 38 Ca 0.23 -0.40 0.01 0.00 0.12 0.00 0.00 56.93 56.90 1f93 s PHE 38 Cb -0.16 -1.32 0.00 0.00 -0.57 0.00 0.00 43.02 40.97 1f93 s PHE 38 CO 0.12 0.22 -0.04 -3.38 -0.10 0.00 0.00 175.22 172.04 1f93 s HIS 39 N -0.92 0.45 0.41 0.36 -3.43 -1.26 -1.26 115.29 109.62 1f93 s HIS 39 Ca 0.13 -0.08 0.02 0.00 -0.80 0.00 0.00 55.06 54.33 1f93 s HIS 39 Cb -0.10 -0.34 -0.01 0.00 -1.43 0.00 0.00 32.58 30.70 1f93 s HIS 39 CO 0.04 -0.05 0.08 1.19 -2.00 0.00 0.00 174.74 174.00 1f93 n PHE 40 N 3.27 0.52 0.03 0.38 3.01 0.12 -5.02 117.46 119.77 1f93 n PHE 40 Ca -0.16 -2.34 -0.12 0.00 1.01 0.00 0.00 57.45 55.83 1f93 n PHE 40 Cb 0.56 -0.13 -0.08 0.00 -0.01 0.00 0.00 39.48 39.82 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 -0.02 -3.55 -1.08 3.64 -1.97 -3.46 116.57 110.14 1f93 h LYS 41 Ca -0.33 0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 58.94 1f93 h LYS 41 Cb 1.13 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.90 1f93 h LYS 41 CO 0.53 0.15 0.02 0.16 -2.27 0.00 0.00 179.45 178.04 1f93 s ASP 42 N -5.34 0.32 0.19 4.20 1.47 -1.26 -4.98 116.67 111.27 1f93 s ASP 42 Ca -0.14 -1.20 -0.12 0.00 1.18 0.00 0.00 52.55 52.27 1f93 s ASP 42 Cb 0.05 0.72 0.18 0.00 -0.34 0.00 0.00 42.92 43.53 1f93 s ASP 42 CO 0.66 -1.42 1.75 0.15 0.68 0.00 0.00 175.17 177.00 1f93 h PHE 43 N 2.09 0.34 -0.48 2.11 3.57 -1.93 -1.02 116.94 121.62 1f93 h PHE 43 Ca -0.29 0.03 0.10 0.00 3.53 0.00 0.00 57.97 61.34 1f93 h PHE 43 Cb 1.25 -0.07 -0.09 0.00 2.79 0.00 0.00 35.95 39.82 1f93 h PHE 43 CO 1.17 0.11 -0.12 -0.91 -2.23 0.00 0.00 178.31 176.33 1f93 h ASN 44 N 0.37 -0.45 -0.13 0.41 2.35 -1.97 0.80 115.58 116.97 1f93 h ASN 44 Ca 0.24 0.14 -0.01 0.00 -0.55 0.00 0.00 56.30 56.13 1f93 h ASN 44 Cb 0.26 0.30 -0.01 0.00 0.05 0.00 0.00 38.32 38.92 1f93 h ASN 44 CO -0.24 -0.16 0.04 0.03 -1.65 0.00 0.00 177.43 175.45 1f93 h ARG 45 N -0.00 0.21 -0.50 0.81 2.47 -1.88 -0.33 114.38 115.15 1f93 h ARG 45 Ca 0.23 -0.04 0.09 0.00 -1.26 0.00 0.00 59.98 59.00 1f93 h ARG 45 Cb 0.35 -0.03 -0.08 0.00 -1.65 0.00 0.00 29.97 28.56 1f93 h ARG 45 CO -0.49 0.34 0.06 0.00 0.56 0.00 0.00 179.97 180.43 1f93 h ALA 46 N 0.86 0.53 0.00 0.04 0.00 0.20 0.50 119.26 121.38 1f93 h ALA 46 Ca 0.04 0.13 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1f93 h ALA 46 Cb 0.22 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 1f93 h ALA 46 CO -0.00 -0.35 -0.15 0.35 0.00 0.00 0.00 179.25 179.10 1f93 h PHE 47 N 0.18 0.00 -0.29 0.00 3.57 0.73 -2.74 116.94 118.39 1f93 h PHE 47 Ca 0.25 0.00 -0.12 0.00 3.53 0.00 0.00 57.97 61.64 1f93 h PHE 47 Cb 0.37 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.10 1f93 h PHE 47 CO -0.27 0.15 -0.27 0.78 -2.23 0.00 0.00 178.31 176.47 1f93 h GLY 48 N 2.65 0.77 -1.00 2.40 0.00 0.49 -0.56 103.07 107.81 1f93 h GLY 48 Ca -0.00 -0.77 0.00 0.00 0.00 0.00 0.00 47.33 46.56 1f93 h GLY 48 CO 0.02 0.70 0.00 0.33 0.00 0.00 0.00 176.54 177.59 1f93 n PHE 49 N -4.27 0.00 0.00 5.60 7.35 0.01 -1.39 117.46 124.76 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 0.46 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.29 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 0.47 0.00 -0.01 -2.13 -1.04 -0.22 -1.40 114.28 109.95 1f93 n THR 51 Ca 0.00 0.00 -0.10 0.00 -2.04 0.00 0.00 64.05 61.91 1f93 n THR 51 Cb 0.00 0.00 -0.04 0.00 -1.82 0.00 0.00 70.33 68.47 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 0.04 -0.87 -2.82 3.08 -1.49 -1.40 114.38 110.92 1f93 h ARG 52 Ca 0.00 -0.00 0.05 0.00 0.07 0.00 0.00 59.98 60.10 1f93 h ARG 52 Cb 0.00 -0.01 -0.05 0.00 0.08 0.00 0.00 29.97 29.99 1f93 h ARG 52 CO 0.00 0.02 0.57 0.28 -1.07 0.00 0.00 179.97 179.77 1f93 h VAL 53 N 0.04 1.10 -0.56 2.04 2.07 -1.50 -2.16 116.25 117.27 1f93 h VAL 53 Ca 0.06 -0.35 -0.01 0.00 0.82 0.00 0.00 66.70 67.22 1f93 h VAL 53 Cb 0.07 -0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 29.80 1f93 h VAL 53 CO -0.10 0.19 0.31 0.00 0.02 0.00 0.00 177.57 177.98 1f93 h ALA 54 N 1.51 0.72 -0.87 1.67 0.00 -1.60 0.21 119.26 120.90 1f93 h ALA 54 Ca 0.36 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.16 1f93 h ALA 54 Cb 0.12 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 1f93 h ALA 54 CO -0.12 0.24 0.48 -0.07 0.00 0.00 0.00 179.25 179.78 1f93 h LEU 55 N 0.76 1.08 -0.59 0.00 3.38 -0.65 -1.61 115.31 117.68 1f93 h LEU 55 Ca 0.20 -0.09 -0.15 0.00 0.09 0.00 0.00 57.88 57.93 1f93 h LEU 55 Cb 0.04 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.51 1f93 h LEU 55 CO -0.03 0.86 -0.49 -0.61 0.09 0.00 0.00 178.44 178.26 1f93 h GLN 56 N 1.22 0.55 -0.52 1.13 5.75 -1.12 -2.70 115.11 119.43 1f93 h GLN 56 Ca 0.31 -0.32 0.01 0.00 -0.15 0.00 0.00 58.65 58.50 1f93 h GLN 56 Cb 0.02 0.03 -0.03 0.00 1.07 0.00 0.00 27.48 28.56 1f93 h GLN 56 CO -0.05 0.92 0.34 0.00 -2.65 0.00 0.00 178.83 177.39 1f93 h ALA 57 N 1.03 1.67 -0.14 3.38 0.00 -0.28 -0.65 119.26 124.27 1f93 h ALA 57 Ca 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1f93 h ALA 57 Cb 1.01 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.61 1f93 h ALA 57 CO 0.09 0.29 -0.04 1.49 0.00 0.00 0.00 179.25 181.09 1f93 h GLU 58 N 0.66 0.28 -0.24 0.00 4.81 -1.01 0.49 114.58 119.57 1f93 h GLU 58 Ca 0.20 -0.11 -0.01 0.00 -0.13 0.00 0.00 59.36 59.31 1f93 h GLU 58 Cb -0.02 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.33 1f93 h GLU 58 CO -0.05 0.56 0.10 0.87 -0.73 0.00 0.00 179.01 179.76 1f93 h LYS 59 N -0.03 0.33 0.00 1.92 1.57 -1.10 -1.34 116.57 117.92 1f93 h LYS 59 Ca 0.04 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1f93 h LYS 59 Cb 0.46 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.70 1f93 h LYS 59 CO 0.01 0.27 -0.84 -0.07 -0.57 0.00 0.00 179.45 178.26 1f93 h LEU 60 N 0.33 0.00 1.77 2.94 3.38 -0.99 -3.47 115.31 119.27 1f93 h LEU 60 Ca 0.08 -0.11 -0.40 0.00 0.09 0.00 0.00 57.88 57.55 1f93 h LEU 60 Cb 0.07 0.00 0.03 0.00 0.09 0.00 0.00 40.66 40.84 1f93 h LEU 60 CO -0.01 0.06 -0.56 -0.67 0.09 0.00 0.00 178.44 177.35 1f93 n ASP 61 N -2.42 -5.92 -3.95 -0.43 2.03 0.16 -4.97 116.55 101.05 1f93 n ASP 61 Ca 0.01 -0.17 -0.21 0.00 0.52 0.00 0.00 54.79 54.94 1f93 n ASP 61 Cb 0.50 -4.82 -0.16 0.00 -0.72 0.00 0.00 41.12 35.92 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 -3.10 0.96 0.07 -0.67 2.46 -0.56 -5.02 115.29 109.42 1f93 s HIS 62 Ca 0.17 -0.29 0.09 0.00 0.47 0.00 0.00 55.06 55.50 1f93 s HIS 62 Cb -0.08 -0.76 -0.03 0.00 -0.13 0.00 0.00 32.58 31.59 1f93 s HIS 62 CO 0.21 -0.18 -0.24 -1.01 -2.47 0.00 0.00 174.74 171.05 1f93 s HIS 63 N 0.65 2.09 0.61 3.88 3.76 -1.26 -4.43 115.29 120.59 1f93 s HIS 63 Ca -0.10 -0.39 -0.10 0.00 -0.15 0.00 0.00 55.06 54.31 1f93 s HIS 63 Cb -0.13 -1.21 -0.03 0.00 1.11 0.00 0.00 32.58 32.32 1f93 s HIS 63 CO 0.01 0.17 1.00 -1.25 -0.85 0.00 0.00 174.74 173.83 1f93 s PRO 64 N -1.49 3.51 -0.55 8.40 0.04 -1.26 -4.85 135.00 138.80 1f93 s PRO 64 Ca 0.10 0.64 -0.11 0.00 0.04 0.00 0.00 61.00 61.67 1f93 s PRO 64 Cb -0.10 -2.12 0.14 0.00 0.04 0.00 0.00 34.50 32.47 1f93 s PRO 64 CO 0.03 -0.56 0.45 -1.21 0.04 0.00 0.00 177.00 175.74 1f93 s GLU 65 N -5.13 2.75 0.08 4.56 2.02 -0.06 -4.98 118.70 117.94 1f93 s GLU 65 Ca 0.54 -1.91 0.08 0.00 0.02 0.00 0.00 54.97 53.70 1f93 s GLU 65 Cb -0.11 -4.06 -0.03 0.00 0.10 0.00 0.00 34.13 30.03 1f93 s GLU 65 CO 0.52 -1.24 -0.21 1.67 0.02 0.00 0.00 175.26 176.03 1f93 s TRP 66 N 1.13 1.80 -0.08 1.61 -2.14 -1.26 -0.35 118.94 119.66 1f93 s TRP 66 Ca 0.08 -0.40 0.04 0.00 2.66 0.00 0.00 56.10 58.48 1f93 s TRP 66 Cb -0.24 -1.02 0.00 0.00 -3.10 0.00 0.00 33.47 29.10 1f93 s TRP 66 CO -0.01 0.16 -0.21 0.12 -2.66 0.00 0.00 176.95 174.35 1f93 s PHE 67 N -1.02 2.26 -0.06 1.66 2.19 -0.22 -4.97 117.98 117.81 1f93 s PHE 67 Ca 0.07 -0.85 0.03 0.00 0.33 0.00 0.00 56.93 56.51 1f93 s PHE 67 Cb -0.10 -1.53 0.00 0.00 -1.31 0.00 0.00 43.02 40.09 1f93 s PHE 67 CO 0.03 -0.34 -0.16 1.21 1.83 0.00 0.00 175.22 177.79 1f93 s ASN 68 N 0.29 2.14 -0.30 6.13 2.47 -1.26 -0.47 114.94 123.95 1f93 s ASN 68 Ca -0.14 -0.36 -0.02 0.00 0.42 0.00 0.00 52.86 52.75 1f93 s ASN 68 Cb -0.16 -0.81 0.10 0.00 -1.45 0.00 0.00 41.25 38.93 1f93 s ASN 68 CO 0.07 0.11 0.11 -0.69 -3.72 0.00 0.00 177.10 172.97 1f93 s VAL 69 N 0.32 0.52 0.00 -5.21 1.01 -0.79 -5.00 120.40 111.25 1f93 s VAL 69 Ca -0.10 -1.12 0.00 0.00 0.00 0.00 0.00 61.98 60.75 1f93 s VAL 69 Cb -0.14 -1.39 0.00 0.00 0.00 0.00 0.00 36.38 34.85 1f93 s VAL 69 CO 0.04 -0.67 0.00 0.00 0.00 0.00 0.00 175.10 174.47 1f93 n TYR 70 N 5.00 0.00 0.64 5.22 9.36 -1.26 -1.42 117.16 134.70 1f93 n TYR 70 Ca -0.04 0.00 0.12 0.00 3.32 0.00 0.00 57.90 61.30 1f93 n TYR 70 Cb 0.42 0.00 0.20 0.00 -0.63 0.00 0.00 39.34 39.34 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 8.86 3.12 -4.83 2.98 6.94 -1.26 -3.90 115.26 127.16 1f93 n ASN 71 Ca 0.00 -1.96 -0.33 0.00 -0.02 0.00 0.00 54.58 52.27 1f93 n ASN 71 Cb 0.00 -0.15 -0.06 0.00 -2.36 0.00 0.00 39.78 37.20 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 -1.69 3.23 -0.19 -3.83 1.02 -0.51 -0.71 119.74 117.06 1f93 s LYS 72 Ca 0.35 -0.39 -0.04 0.00 0.02 0.00 0.00 55.97 55.90 1f93 s LYS 72 Cb 0.22 -2.97 0.08 0.00 -0.52 0.00 0.00 37.83 34.64 1f93 s LYS 72 CO 0.31 0.67 0.18 0.08 -0.92 0.00 0.00 175.35 175.67 1f93 s VAL 73 N -1.21 -0.24 -0.24 3.17 1.01 -0.39 -1.89 120.40 120.60 1f93 s VAL 73 Ca 0.23 -0.15 -0.13 0.00 0.00 0.00 0.00 61.98 61.94 1f93 s VAL 73 Cb -0.12 -0.65 -0.04 0.00 0.00 0.00 0.00 36.38 35.56 1f93 s VAL 73 CO 0.14 -0.24 0.27 -1.00 0.00 0.00 0.00 175.10 174.27 1f93 s HIS 74 N 2.26 3.30 -0.07 5.22 3.76 0.38 -0.55 115.29 129.60 1f93 s HIS 74 Ca 0.05 0.35 0.04 0.00 -0.15 0.00 0.00 55.06 55.35 1f93 s HIS 74 Cb -0.16 -2.41 -0.02 0.00 1.11 0.00 0.00 32.58 31.10 1f93 s HIS 74 CO -0.12 -0.04 -0.19 0.42 -0.85 0.00 0.00 174.74 173.97 1f93 s ILE 75 N 1.41 2.63 -0.08 0.60 1.01 -0.66 -1.06 121.20 125.06 1f93 s ILE 75 Ca 0.12 -0.86 0.02 0.00 0.00 0.00 0.00 60.65 59.93 1f93 s ILE 75 Cb -0.15 -2.02 0.01 0.00 0.01 0.00 0.00 42.46 40.32 1f93 s ILE 75 CO 0.07 0.57 -0.14 -0.89 0.00 0.00 0.00 174.94 174.55 1f93 s THR 76 N -0.29 1.33 -0.03 2.92 2.01 0.53 -1.74 115.64 120.37 1f93 s THR 76 Ca 0.01 -0.58 0.07 0.00 0.31 0.00 0.00 61.69 61.50 1f93 s THR 76 Cb -0.13 -1.21 -0.02 0.00 0.01 0.00 0.00 72.50 71.16 1f93 s THR 76 CO 0.03 0.40 -0.25 -0.76 -0.69 0.00 0.00 174.62 173.35 1f93 s LEU 77 N 0.69 2.05 -0.05 4.42 1.43 -0.03 -0.88 118.68 126.31 1f93 s LEU 77 Ca -0.14 -0.46 -0.31 0.00 -1.03 0.00 0.00 54.13 52.20 1f93 s LEU 77 Cb -0.16 -1.29 0.11 0.00 0.03 0.00 0.00 46.19 44.88 1f93 s LEU 77 CO 0.04 0.28 1.05 -0.55 0.23 0.00 0.00 176.35 177.40 1f93 s SER 78 N -0.45 -0.23 -0.31 2.29 0.15 -1.26 -1.83 113.70 112.07 1f93 s SER 78 Ca 0.06 -0.07 -0.02 0.00 0.70 0.00 0.00 55.95 56.62 1f93 s SER 78 Cb -0.11 0.29 0.05 0.00 -1.71 0.00 0.00 66.02 64.54 1f93 s SER 78 CO 0.00 -0.49 0.01 -0.89 1.20 0.00 0.00 173.24 173.08 1f93 s THR 79 N -2.82 3.02 0.20 6.45 2.01 0.27 -4.95 115.64 119.83 1f93 s THR 79 Ca 0.08 -1.40 -0.10 0.00 0.31 0.00 0.00 61.69 60.58 1f93 s THR 79 Cb -0.00 -2.75 0.15 0.00 0.01 0.00 0.00 72.50 69.90 1f93 s THR 79 CO -0.06 -0.13 1.85 -0.74 -0.69 0.00 0.00 174.62 174.85 1f93 h HIS 80 N 8.00 0.97 -0.74 4.92 2.76 -1.97 -1.86 115.15 127.24 1f93 h HIS 80 Ca -0.21 0.00 0.16 0.00 -2.20 0.00 0.00 60.37 58.13 1f93 h HIS 80 Cb 1.06 -0.32 -0.05 0.00 1.55 0.00 0.00 27.41 29.66 1f93 h HIS 80 CO 0.61 0.65 0.50 0.93 -1.30 0.00 0.00 177.93 179.32 1f93 h GLU 81 N 1.01 0.30 -0.12 5.26 3.07 -1.94 -2.55 114.58 119.60 1f93 h GLU 81 Ca 0.27 -0.02 0.00 0.00 -0.50 0.00 0.00 59.36 59.11 1f93 h GLU 81 Cb -0.05 -0.07 0.00 0.00 -0.84 0.00 0.00 28.75 27.80 1f93 h GLU 81 CO -0.05 0.20 0.00 0.00 -1.40 0.00 0.00 179.01 177.75 1f93 n ALA 83 N -0.52 -2.27 0.00 0.00 0.00 -0.77 -4.69 120.51 112.25 1f93 n ALA 83 Ca 0.11 -0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.40 1f93 n ALA 83 Cb 0.51 -3.27 0.00 0.00 0.00 0.00 0.00 19.45 16.68 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 -1.58 -0.91 3.75 0.00 0.00 -0.78 -4.91 105.19 100.76 1f93 n GLY 84 Ca -0.19 -1.39 -0.31 0.00 0.00 0.00 0.00 46.02 44.13 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 3.02 0.20 0.99 1.43 -1.25 -0.56 118.68 122.51 1f93 s LEU 85 Ca 0.00 1.90 -0.23 0.00 -1.03 0.00 0.00 54.13 54.77 1f93 s LEU 85 Cb 0.00 -4.53 0.05 0.00 0.03 0.00 0.00 46.19 41.74 1f93 s LEU 85 CO 0.00 -2.20 0.81 -0.94 0.23 0.00 0.00 176.35 174.25 1f93 s SER 86 N -3.22 -0.26 0.44 2.29 1.04 -1.26 -2.32 113.70 110.40 1f93 s SER 86 Ca 0.62 -0.44 0.27 0.00 0.48 0.00 0.00 55.95 56.89 1f93 s SER 86 Cb -0.18 0.60 1.33 0.00 0.10 0.00 0.00 66.02 67.87 1f93 s SER 86 CO 0.56 -1.10 1.69 -0.33 0.98 0.00 0.00 173.24 175.04 1f93 h GLU 87 N 2.00 0.19 -0.39 4.02 4.39 -1.97 0.22 114.58 123.04 1f93 h GLU 87 Ca -0.22 -0.01 -0.07 0.00 0.34 0.00 0.00 59.36 59.40 1f93 h GLU 87 Cb 1.25 -0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 29.84 1f93 h GLU 87 CO 0.26 0.12 -0.05 0.00 -1.16 0.00 0.00 179.01 178.18 1f93 h ARG 88 N 0.19 0.64 -0.24 2.33 2.47 -1.95 0.27 114.38 118.09 1f93 h ARG 88 Ca 0.72 -0.17 -0.10 0.00 -1.26 0.00 0.00 59.98 59.16 1f93 h ARG 88 Cb 2.18 -0.07 -0.00 0.00 -1.65 0.00 0.00 29.97 30.42 1f93 h ARG 88 CO -0.32 0.69 -0.25 -0.44 0.56 0.00 0.00 179.97 180.21 1f93 h ASP 89 N 0.60 0.63 -0.41 7.04 3.32 -0.94 -0.41 116.42 126.25 1f93 h ASP 89 Ca 0.12 -0.48 -0.10 0.00 0.02 0.00 0.00 57.03 56.59 1f93 h ASP 89 Cb 0.45 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.81 1f93 h ASP 89 CO 0.02 0.98 -0.13 0.40 -1.72 0.00 0.00 179.24 178.79 1f93 h ILE 90 N 0.29 1.28 0.44 0.35 1.08 -1.34 -0.56 117.51 119.05 1f93 h ILE 90 Ca 0.04 -1.25 -0.02 0.00 -0.39 0.00 0.00 64.86 63.24 1f93 h ILE 90 Cb 0.81 1.23 -0.01 0.00 -3.07 0.00 0.00 36.82 35.79 1f93 h ILE 90 CO 0.06 0.42 -0.27 0.78 -0.69 0.00 0.00 178.15 178.45 1f93 h ASN 91 N 0.63 -0.68 -0.82 1.72 2.35 -0.40 -1.25 115.58 117.13 1f93 h ASN 91 Ca 0.10 0.04 0.03 0.00 -0.55 0.00 0.00 56.30 55.92 1f93 h ASN 91 Cb 0.67 0.20 -0.05 0.00 0.05 0.00 0.00 38.32 39.20 1f93 h ASN 91 CO 0.05 -0.43 0.52 0.25 -1.65 0.00 0.00 177.43 176.17 1f93 h LEU 92 N -0.68 0.86 -0.55 1.61 5.85 -1.05 -2.34 115.31 119.02 1f93 h LEU 92 Ca -0.05 -0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.69 1f93 h LEU 92 Cb 0.56 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.37 1f93 h LEU 92 CO 0.05 0.59 0.34 0.00 -0.34 0.00 0.00 178.44 179.08 1f93 h ALA 93 N 1.35 0.70 -0.72 1.25 0.00 -0.86 -0.22 119.26 120.75 1f93 h ALA 93 Ca 0.33 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.22 1f93 h ALA 93 Cb 0.02 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.59 1f93 h ALA 93 CO -0.12 0.09 0.45 0.77 0.00 0.00 0.00 179.25 180.44 1f93 h SER 94 N 0.69 0.85 -0.60 0.00 0.02 -0.78 -1.07 113.55 112.65 1f93 h SER 94 Ca 0.21 -0.05 -0.08 0.00 -0.84 0.00 0.00 61.79 61.03 1f93 h SER 94 Cb -0.03 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.28 1f93 h SER 94 CO -0.07 0.64 0.07 0.15 -1.14 0.00 0.00 176.83 176.47 1f93 h PHE 95 N 0.98 1.11 -0.80 3.45 3.04 -1.01 -2.01 116.94 121.70 1f93 h PHE 95 Ca 0.26 -0.16 0.01 0.00 3.98 0.00 0.00 57.97 62.06 1f93 h PHE 95 Cb -0.07 -0.30 -0.04 0.00 2.56 0.00 0.00 35.95 38.10 1f93 h PHE 95 CO -0.02 0.95 0.53 0.82 -2.02 0.00 0.00 178.31 178.58 1f93 h ILE 96 N 0.97 1.20 -0.28 1.41 2.04 -0.33 -1.91 117.51 120.60 1f93 h ILE 96 Ca 0.19 -0.37 -0.13 0.00 1.00 0.00 0.00 64.86 65.55 1f93 h ILE 96 Cb 0.47 0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 36.57 1f93 h ILE 96 CO 0.02 0.20 -0.35 -0.33 0.00 0.00 0.00 178.15 177.69 1f93 h GLU 97 N 1.07 0.62 -0.77 2.37 4.39 -0.75 0.19 114.58 121.70 1f93 h GLU 97 Ca 0.30 -0.29 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 1f93 h GLU 97 Cb -0.11 -0.01 -0.04 0.00 -0.10 0.00 0.00 28.75 28.50 1f93 h GLU 97 CO -0.07 0.88 0.41 1.96 -1.16 0.00 0.00 179.01 181.04 1f93 h GLN 98 N 0.53 1.08 -0.10 2.33 4.20 -0.66 -0.39 115.11 122.10 1f93 h GLN 98 Ca 0.06 -0.13 -0.17 0.00 0.06 0.00 0.00 58.65 58.46 1f93 h GLN 98 Cb 0.85 -0.21 0.01 0.00 0.30 0.00 0.00 27.48 28.43 1f93 h GLN 98 CO 0.07 0.81 -0.61 0.28 -0.67 0.00 0.00 178.83 178.72 1f93 h VAL 99 N 1.07 1.34 -0.42 -0.54 2.07 -1.14 -2.16 116.25 116.49 1f93 h VAL 99 Ca 0.27 -1.90 -0.03 0.00 0.82 0.00 0.00 66.70 65.86 1f93 h VAL 99 Cb 0.05 2.18 -0.02 0.00 -1.52 0.00 0.00 31.29 31.98 1f93 h VAL 99 CO -0.04 0.58 0.13 0.00 0.02 0.00 0.00 177.57 178.26 1f93 h ALA 100 N 0.48 0.55 0.00 1.67 0.00 -0.80 -1.97 119.26 119.18 1f93 h ALA 100 Ca -0.05 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.63 1f93 h ALA 100 Cb 1.25 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.87 1f93 h ALA 100 CO 0.12 0.19 -0.29 0.28 0.00 0.00 0.00 179.25 179.56 1f93 h VAL 101 N 0.53 0.96 0.00 0.00 2.07 -1.14 -3.51 116.25 115.16 1f93 h VAL 101 Ca 0.13 -1.10 0.00 0.00 0.82 0.00 0.00 66.70 66.56 1f93 h VAL 101 Cb 0.26 1.64 0.00 0.00 -1.52 0.00 0.00 31.29 31.67 1f93 h VAL 101 CO -0.00 0.29 0.00 -0.24 0.02 0.00 0.00 177.57 177.63