#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f93 n GLY 3 N 0.00 0.81 3.77 0.00 0.00 -1.26 -4.89 105.19 103.62 1f93 n GLY 3 Ca 0.00 -1.22 -0.25 0.00 0.00 0.00 0.00 46.02 44.56 1f93 n GLY 3 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1f93 s LYS 4 N 0.00 2.79 0.72 1.61 1.02 -1.26 -5.09 119.74 119.53 1f93 s LYS 4 Ca 0.00 -1.00 -0.15 0.00 0.02 0.00 0.00 55.97 54.84 1f93 s LYS 4 Cb 0.00 -2.54 0.03 0.00 -0.52 0.00 0.00 37.83 34.80 1f93 s LYS 4 CO 0.00 0.45 1.23 0.00 -0.92 0.00 0.00 175.35 176.10 1f93 s ALA 5 N -1.90 2.13 -0.03 5.17 0.00 -1.26 -5.03 121.76 120.85 1f93 s ALA 5 Ca 0.31 0.96 0.07 0.00 0.00 0.00 0.00 51.96 53.30 1f93 s ALA 5 Cb -0.09 -3.49 -0.02 0.00 0.00 0.00 0.00 23.12 19.52 1f93 s ALA 5 CO 0.23 -1.88 -0.25 -1.01 0.00 0.00 0.00 175.76 172.84 1f93 s HIS 6 N -1.87 2.37 0.25 0.00 0.09 -1.26 -4.61 115.29 110.26 1f93 s HIS 6 Ca 0.76 -0.51 -0.31 0.00 -0.00 0.00 0.00 55.06 55.00 1f93 s HIS 6 Cb -0.31 -1.53 -0.11 0.00 -0.00 0.00 0.00 32.58 30.63 1f93 s HIS 6 CO 0.45 -0.09 1.59 0.50 -0.00 0.00 0.00 174.74 177.19 1f93 s ARG 7 N -0.49 4.15 0.29 1.40 3.52 -1.26 -4.48 118.95 122.09 1f93 s ARG 7 Ca 0.06 2.52 -0.29 0.00 -0.13 0.00 0.00 55.73 57.89 1f93 s ARG 7 Cb -0.11 -3.06 -0.13 0.00 -1.56 0.00 0.00 34.95 30.09 1f93 s ARG 7 CO 0.00 -0.62 1.28 1.28 -0.81 0.00 0.00 175.30 176.43 1f93 n LEU 8 N 2.76 2.99 -4.87 -0.88 4.77 0.14 -4.96 117.00 116.95 1f93 n LEU 8 Ca 0.10 1.18 -0.30 0.00 -0.03 0.00 0.00 56.01 56.95 1f93 n LEU 8 Cb 0.37 -1.42 0.00 0.00 -2.33 0.00 0.00 43.42 40.05 1f93 n LEU 8 CO 0.63 -0.68 0.66 -0.94 -1.33 0.00 0.00 177.39 175.73 1f93 s SER 9 N -0.13 6.26 0.52 -1.43 1.04 -1.26 -4.80 113.70 113.91 1f93 s SER 9 Ca 0.61 1.34 0.25 0.00 0.48 0.00 0.00 55.95 58.63 1f93 s SER 9 Cb -0.63 -2.43 1.37 0.00 0.10 0.00 0.00 66.02 64.43 1f93 s SER 9 CO 0.57 -0.79 1.97 0.00 0.98 0.00 0.00 173.24 175.97 1f93 h ALA 10 N -0.12 2.51 -0.17 5.32 0.00 -1.99 0.11 119.26 124.92 1f93 h ALA 10 Ca -0.45 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.37 1f93 h ALA 10 Cb 1.19 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 1f93 h ALA 10 CO 0.62 -0.69 -0.18 0.93 0.00 0.00 0.00 179.25 179.93 1f93 h GLU 11 N 0.05 0.43 -0.40 0.00 5.08 -1.99 -2.23 114.58 115.52 1f93 h GLU 11 Ca 0.29 -0.23 -0.04 0.00 -1.00 0.00 0.00 59.36 58.37 1f93 h GLU 11 Cb 1.10 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.35 1f93 h GLU 11 CO -0.02 0.80 0.08 0.93 -1.00 0.00 0.00 179.01 179.80 1f93 h GLU 12 N 0.08 0.66 -0.91 2.33 5.08 -1.30 -2.51 114.58 118.01 1f93 h GLU 12 Ca 0.03 -0.17 0.04 0.00 -1.00 0.00 0.00 59.36 58.25 1f93 h GLU 12 Cb 0.73 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 29.84 1f93 h GLU 12 CO 0.05 0.70 0.59 0.00 -1.00 0.00 0.00 179.01 179.34 1f93 h ARG 13 N 0.51 1.10 0.00 2.33 3.08 -0.93 0.89 114.38 121.37 1f93 h ARG 13 Ca 0.12 -0.07 -0.03 0.00 0.07 0.00 0.00 59.98 60.08 1f93 h ARG 13 Cb 0.35 -0.25 -0.00 0.00 0.08 0.00 0.00 29.97 30.15 1f93 h ARG 13 CO 0.01 0.73 -0.13 0.22 -1.07 0.00 0.00 179.97 179.72 1f93 h ASP 14 N 1.14 0.00 -0.01 7.04 1.82 -1.09 -1.80 116.42 123.52 1f93 h ASP 14 Ca 0.37 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 57.01 1f93 h ASP 14 Cb 0.02 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.03 1f93 h ASP 14 CO -0.12 0.13 -0.33 0.00 -1.61 0.00 0.00 179.24 177.30 1f93 n GLN 15 N -3.63 2.17 -0.02 0.28 1.13 -0.61 -4.65 117.38 112.06 1f93 n GLN 15 Ca -0.02 -0.53 -0.02 0.00 -1.94 0.00 0.00 57.00 54.49 1f93 n GLN 15 Cb 0.26 -1.14 -0.03 0.00 0.11 0.00 0.00 30.24 29.44 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 -0.45 0.84 -0.09 1.08 4.77 0.21 -4.78 117.00 118.58 1f93 n LEU 16 Ca 0.05 -0.01 -0.12 0.00 -0.03 0.00 0.00 56.01 55.90 1f93 n LEU 16 Cb 0.25 0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.36 1f93 n LEU 16 CO 0.18 0.22 0.54 -0.07 -1.33 0.00 0.00 177.39 176.93 1f93 h LEU 17 N 0.00 0.91 -0.66 2.23 3.38 -1.52 -3.35 115.31 116.31 1f93 h LEU 17 Ca -0.10 -0.43 0.13 0.00 0.09 0.00 0.00 57.88 57.58 1f93 h LEU 17 Cb 1.20 -0.26 -0.13 0.00 0.09 0.00 0.00 40.66 41.56 1f93 h LEU 17 CO -0.00 1.20 -0.17 -0.65 0.09 0.00 0.00 178.44 178.92 1f93 h PRO 18 N 0.69 -0.00 -0.25 1.13 0.11 -1.83 -0.50 132.00 131.36 1f93 h PRO 18 Ca 0.05 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.15 1f93 h PRO 18 Cb 1.00 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.10 1f93 h PRO 18 CO 0.10 -0.00 0.12 -0.91 -0.21 0.00 0.00 178.00 177.10 1f93 h ASN 19 N -0.00 0.30 0.34 -2.05 2.35 -1.90 -0.66 115.58 113.95 1f93 h ASN 19 Ca 0.32 -0.02 -0.29 0.00 -0.55 0.00 0.00 56.30 55.75 1f93 h ASN 19 Cb 0.48 -0.07 0.02 0.00 0.05 0.00 0.00 38.32 38.80 1f93 h ASN 19 CO -0.68 0.26 -1.28 -0.07 -1.65 0.00 0.00 177.43 174.01 1f93 h LEU 20 N 0.34 0.70 -1.03 1.61 3.38 -1.32 -3.22 115.31 115.77 1f93 h LEU 20 Ca 0.09 -0.69 -0.09 0.00 0.09 0.00 0.00 57.88 57.28 1f93 h LEU 20 Cb 0.04 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.55 1f93 h LEU 20 CO -0.01 1.52 -0.28 0.03 0.09 0.00 0.00 178.44 179.79 1f93 h ARG 21 N 0.18 0.35 -1.00 1.13 3.08 -0.76 -1.69 114.38 115.66 1f93 h ARG 21 Ca -0.18 -0.13 0.25 0.00 0.07 0.00 0.00 59.98 59.99 1f93 h ARG 21 Cb 1.96 -0.02 -0.08 0.00 0.08 0.00 0.00 29.97 31.91 1f93 h ARG 21 CO 0.23 0.60 0.65 0.00 -1.07 0.00 0.00 179.97 180.39 1f93 h ALA 22 N 1.40 2.23 -0.59 0.04 0.00 -1.14 -1.10 119.26 120.10 1f93 h ALA 22 Ca 0.04 0.04 -0.35 0.00 0.00 0.00 0.00 54.91 54.64 1f93 h ALA 22 Cb 0.66 0.01 -0.21 0.00 0.00 0.00 0.00 17.79 18.25 1f93 h ALA 22 CO 0.05 -0.59 0.02 1.33 0.00 0.00 0.00 179.25 180.06 1f93 n VAL 23 N -4.58 2.79 0.00 0.00 0.24 -0.85 -4.96 118.33 110.98 1f93 n VAL 23 Ca 0.23 -2.92 0.00 0.00 -2.04 0.00 0.00 64.34 59.61 1f93 n VAL 23 Cb 0.82 -0.59 0.00 0.00 -1.47 0.00 0.00 33.84 32.60 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 -1.04 0.21 3.78 7.63 0.00 -0.42 -5.07 105.19 110.29 1f93 n GLY 24 Ca 0.43 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 46.08 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 -2.00 3.63 0.05 1.61 0.52 -0.70 -4.66 118.94 117.40 1f93 s TRP 25 Ca 0.00 1.76 0.02 0.00 0.02 0.00 0.00 56.10 57.90 1f93 s TRP 25 Cb 0.00 -2.97 -0.03 0.00 -1.15 0.00 0.00 33.47 29.33 1f93 s TRP 25 CO 0.00 0.07 -0.07 -0.80 0.02 0.00 0.00 176.95 176.17 1f93 s ASN 26 N -1.58 0.80 0.11 2.95 0.02 -0.42 -4.04 114.94 112.78 1f93 s ASN 26 Ca 0.51 -0.65 -0.24 0.00 -1.02 0.00 0.00 52.86 51.46 1f93 s ASN 26 Cb -0.20 0.06 -0.07 0.00 0.02 0.00 0.00 41.25 41.07 1f93 s ASN 26 CO 0.25 -0.28 0.73 -1.61 0.02 0.00 0.00 177.10 176.21 1f93 s GLU 27 N -2.08 4.48 0.53 -0.60 2.02 -1.26 0.23 118.70 122.03 1f93 s GLU 27 Ca -0.06 1.04 -0.18 0.00 0.02 0.00 0.00 54.97 55.79 1f93 s GLU 27 Cb -0.06 -3.29 -0.06 0.00 0.10 0.00 0.00 34.13 30.81 1f93 s GLU 27 CO -0.01 0.50 1.04 -1.17 0.02 0.00 0.00 175.26 175.64 1f93 s LEU 28 N -0.80 3.68 -0.11 1.80 2.96 0.06 -4.91 118.68 121.36 1f93 s LEU 28 Ca 0.35 1.85 -0.20 0.00 -0.22 0.00 0.00 54.13 55.91 1f93 s LEU 28 Cb -0.22 -4.54 -0.04 0.00 0.50 0.00 0.00 46.19 41.89 1f93 s LEU 28 CO 0.24 -0.93 0.57 -0.70 -1.32 0.00 0.00 176.35 174.20 1f93 s GLU 29 N -3.66 4.36 -0.13 1.98 2.12 -1.26 -3.77 118.70 118.34 1f93 s GLU 29 Ca 0.65 0.61 0.00 0.00 0.36 0.00 0.00 54.97 56.59 1f93 s GLU 29 Cb -0.16 -3.45 0.00 0.00 0.26 0.00 0.00 34.13 30.78 1f93 s GLU 29 CO 0.28 0.09 0.00 0.41 -0.54 0.00 0.00 175.26 175.50 1f93 n GLY 30 N 3.26 0.42 3.64 -1.50 0.00 -1.26 -5.01 105.19 104.75 1f93 n GLY 30 Ca -0.05 -0.96 -0.06 0.00 0.00 0.00 0.00 46.02 44.96 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 -2.81 0.41 -0.99 1.61 3.52 -1.25 -5.09 118.95 114.35 1f93 s ARG 31 Ca 0.00 0.57 -0.21 0.00 -0.13 0.00 0.00 55.73 55.95 1f93 s ARG 31 Cb 0.00 0.16 0.08 0.00 -1.56 0.00 0.00 34.95 33.63 1f93 s ARG 31 CO 0.00 -0.06 1.34 0.34 -0.81 0.00 0.00 175.30 176.11 1f93 s ASP 32 N 0.66 6.55 0.09 -2.12 3.68 -1.26 -4.08 116.67 120.19 1f93 s ASP 32 Ca -0.01 -1.69 -0.26 0.00 2.13 0.00 0.00 52.55 52.72 1f93 s ASP 32 Cb -0.04 -2.51 0.08 0.00 -1.45 0.00 0.00 42.92 39.00 1f93 s ASP 32 CO -0.11 -1.34 0.76 0.00 0.13 0.00 0.00 175.17 174.61 1f93 s ALA 33 N 4.12 -1.69 0.14 3.66 0.00 -1.26 -3.63 121.76 123.10 1f93 s ALA 33 Ca 0.41 0.67 0.09 0.00 0.00 0.00 0.00 51.96 53.14 1f93 s ALA 33 Cb -0.02 0.66 -0.04 0.00 0.00 0.00 0.00 23.12 23.72 1f93 s ALA 33 CO -0.10 -0.76 -0.15 0.96 0.00 0.00 0.00 175.76 175.71 1f93 s ILE 34 N -3.44 2.97 0.08 0.00 -4.36 -0.78 -0.76 121.20 114.91 1f93 s ILE 34 Ca 0.04 -1.55 -0.05 0.00 -0.26 0.00 0.00 60.65 58.83 1f93 s ILE 34 Cb -0.01 -2.40 -0.02 0.00 1.25 0.00 0.00 42.46 41.28 1f93 s ILE 34 CO -0.09 0.03 0.10 0.72 0.24 0.00 0.00 174.94 175.94 1f93 s PHE 35 N -1.33 0.37 -0.28 1.37 -0.12 0.14 -0.83 117.98 117.30 1f93 s PHE 35 Ca 0.20 -0.84 -0.20 0.00 -0.05 0.00 0.00 56.93 56.04 1f93 s PHE 35 Cb -0.10 -0.22 0.10 0.00 -0.63 0.00 0.00 43.02 42.17 1f93 s PHE 35 CO 0.12 -0.50 0.85 0.21 -0.05 0.00 0.00 175.22 175.85 1f93 s LYS 36 N -3.91 0.61 -0.04 1.99 2.20 -0.64 -1.31 119.74 118.65 1f93 s LYS 36 Ca 0.08 0.88 -0.18 0.00 -0.36 0.00 0.00 55.97 56.40 1f93 s LYS 36 Cb 0.06 0.22 -0.05 0.00 -1.51 0.00 0.00 37.83 36.55 1f93 s LYS 36 CO -0.09 -0.10 0.48 -1.14 -0.36 0.00 0.00 175.35 174.15 1f93 s GLN 37 N 0.90 4.19 0.08 4.03 2.00 -1.26 -1.45 119.66 128.15 1f93 s GLN 37 Ca -0.04 0.51 0.09 0.00 -2.00 0.00 0.00 55.36 53.92 1f93 s GLN 37 Cb -0.05 -3.33 -0.03 0.00 0.80 0.00 0.00 33.01 30.40 1f93 s GLN 37 CO -0.10 0.41 -0.23 -0.06 -0.50 0.00 0.00 175.29 174.81 1f93 s PHE 38 N -0.23 2.42 -0.03 1.67 0.08 0.25 -4.99 117.98 117.14 1f93 s PHE 38 Ca 0.26 -0.33 0.02 0.00 0.12 0.00 0.00 56.93 56.99 1f93 s PHE 38 Cb -0.17 -1.36 0.01 0.00 -0.57 0.00 0.00 43.02 40.93 1f93 s PHE 38 CO 0.13 0.27 -0.06 -1.01 -0.10 0.00 0.00 175.22 174.45 1f93 s HIS 39 N -0.97 0.78 0.48 0.36 3.76 -1.26 -1.02 115.29 117.42 1f93 s HIS 39 Ca 0.14 -0.20 0.02 0.00 -0.15 0.00 0.00 55.06 54.87 1f93 s HIS 39 Cb -0.10 -0.62 -0.01 0.00 1.11 0.00 0.00 32.58 32.96 1f93 s HIS 39 CO 0.05 -0.13 0.07 -0.06 -0.85 0.00 0.00 174.74 173.82 1f93 s PHE 40 N 0.52 1.76 0.07 1.40 0.40 0.30 -5.01 117.98 117.43 1f93 s PHE 40 Ca -0.07 -1.17 -0.23 0.00 -0.60 0.00 0.00 56.93 54.86 1f93 s PHE 40 Cb -0.11 -1.37 -0.14 0.00 0.51 0.00 0.00 43.02 41.91 1f93 s PHE 40 CO 0.00 -0.08 1.63 1.57 0.70 0.00 0.00 175.22 179.05 1f93 h LYS 41 N 1.48 0.09 -3.86 0.44 5.09 -1.97 -3.46 116.57 114.39 1f93 h LYS 41 Ca -0.39 -0.01 -0.20 0.00 0.09 0.00 0.00 60.65 60.14 1f93 h LYS 41 Cb 1.30 -0.02 -0.07 0.00 0.10 0.00 0.00 32.23 33.55 1f93 h LYS 41 CO 0.64 0.19 -0.10 0.16 -2.09 0.00 0.00 179.45 178.25 1f93 s ASP 42 N -5.40 0.60 0.21 7.07 1.47 -1.26 -4.94 116.67 114.42 1f93 s ASP 42 Ca -0.14 -1.34 -0.09 0.00 1.18 0.00 0.00 52.55 52.16 1f93 s ASP 42 Cb 0.06 0.68 0.27 0.00 -0.34 0.00 0.00 42.92 43.59 1f93 s ASP 42 CO 0.68 -1.34 1.77 0.15 0.68 0.00 0.00 175.17 177.11 1f93 h PHE 43 N 2.12 0.52 -0.40 2.11 3.57 -1.92 -0.97 116.94 121.97 1f93 h PHE 43 Ca -0.29 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.32 1f93 h PHE 43 Cb 1.24 -0.14 -0.07 0.00 2.79 0.00 0.00 35.95 39.77 1f93 h PHE 43 CO 1.29 0.19 -0.08 -0.91 -2.23 0.00 0.00 178.31 176.57 1f93 h ASN 44 N 0.52 -0.33 0.02 0.41 2.35 -1.97 0.75 115.58 117.33 1f93 h ASN 44 Ca 0.31 0.11 -0.00 0.00 -0.55 0.00 0.00 56.30 56.17 1f93 h ASN 44 Cb 0.32 0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.92 1f93 h ASN 44 CO -0.26 -0.12 -0.01 0.03 -1.65 0.00 0.00 177.43 175.43 1f93 h ARG 45 N 0.02 -0.02 -0.59 0.81 2.47 -1.86 -0.28 114.38 114.92 1f93 h ARG 45 Ca 0.19 0.00 0.12 0.00 -1.26 0.00 0.00 59.98 59.03 1f93 h ARG 45 Cb 0.29 0.01 -0.09 0.00 -1.65 0.00 0.00 29.97 28.53 1f93 h ARG 45 CO -0.40 0.11 0.08 0.00 0.56 0.00 0.00 179.97 180.33 1f93 h ALA 46 N 0.82 0.66 0.00 0.04 0.00 -0.02 0.81 119.26 121.57 1f93 h ALA 46 Ca -0.00 0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1f93 h ALA 46 Cb 0.15 0.22 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1f93 h ALA 46 CO 0.00 -0.34 -0.09 0.35 0.00 0.00 0.00 179.25 179.18 1f93 h PHE 47 N 0.21 0.00 -0.23 0.00 3.57 0.65 -2.86 116.94 118.28 1f93 h PHE 47 Ca 0.31 0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.71 1f93 h PHE 47 Cb 0.48 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.22 1f93 h PHE 47 CO -0.28 0.09 -0.27 0.78 -2.23 0.00 0.00 178.31 176.39 1f93 h GLY 48 N 3.06 0.64 -1.00 2.40 0.00 0.80 -0.78 103.07 108.19 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 0.01 0.61 0.00 0.33 0.00 0.00 0.00 176.54 177.49 1f93 n PHE 49 N -4.34 0.00 0.00 5.60 7.35 0.09 -1.40 117.46 124.75 1f93 n PHE 49 Ca -0.05 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.64 1f93 n PHE 49 Cb 0.45 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.28 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 0.44 0.00 0.00 -2.13 -1.04 -0.30 -1.35 114.28 109.90 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 -0.05 0.00 -1.82 0.00 0.00 70.33 68.46 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 0.03 -0.85 -2.82 3.08 -1.50 -1.59 114.38 110.73 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 0.56 0.28 -1.07 0.00 0.00 179.97 179.76 1f93 h VAL 53 N 0.03 1.10 -0.57 2.04 2.07 -1.48 -2.16 116.25 117.28 1f93 h VAL 53 Ca 0.04 -0.34 -0.01 0.00 0.82 0.00 0.00 66.70 67.21 1f93 h VAL 53 Cb 0.05 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 29.80 1f93 h VAL 53 CO -0.08 0.18 0.32 0.00 0.02 0.00 0.00 177.57 178.02 1f93 h ALA 54 N 1.52 0.73 -0.82 1.67 0.00 -1.63 -0.04 119.26 120.69 1f93 h ALA 54 Ca 0.35 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.15 1f93 h ALA 54 Cb 0.12 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.65 1f93 h ALA 54 CO -0.12 0.23 0.42 -0.07 0.00 0.00 0.00 179.25 179.71 1f93 h LEU 55 N 0.76 1.04 -0.60 0.00 3.38 -0.67 -1.49 115.31 117.74 1f93 h LEU 55 Ca 0.20 -0.11 -0.15 0.00 0.09 0.00 0.00 57.88 57.91 1f93 h LEU 55 Cb 0.03 -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 -0.52 -0.61 0.09 0.00 0.00 178.44 178.23 1f93 h GLN 56 N 1.16 0.48 -0.55 1.13 5.75 -1.16 -2.67 115.11 119.24 1f93 h GLN 56 Ca 0.28 -0.29 0.01 0.00 -0.15 0.00 0.00 58.65 58.51 1f93 h GLN 56 Cb 0.08 0.03 -0.03 0.00 1.07 0.00 0.00 27.48 28.63 1f93 h GLN 56 CO -0.04 0.89 0.37 0.00 -2.65 0.00 0.00 178.83 177.39 1f93 h ALA 57 N 1.06 1.63 -0.12 3.38 0.00 -0.27 -0.63 119.26 124.31 1f93 h ALA 57 Ca 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 1f93 h ALA 57 Cb 1.04 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.62 1f93 h ALA 57 CO 0.09 0.33 -0.03 1.49 0.00 0.00 0.00 179.25 181.14 1f93 h GLU 58 N 0.72 0.23 -0.22 0.00 4.81 -0.98 0.29 114.58 119.43 1f93 h GLU 58 Ca 0.21 -0.09 -0.00 0.00 -0.13 0.00 0.00 59.36 59.35 1f93 h GLU 58 Cb -0.04 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 1f93 h GLU 58 CO -0.05 0.53 0.12 0.87 -0.73 0.00 0.00 179.01 179.75 1f93 h LYS 59 N -0.08 0.29 0.00 1.92 1.57 -1.08 -2.31 116.57 116.88 1f93 h LYS 59 Ca 0.03 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1f93 h LYS 59 Cb 0.44 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.68 1f93 h LYS 59 CO 0.01 0.22 -1.04 1.28 -0.57 0.00 0.00 179.45 179.35 1f93 n LEU 60 N -4.48 0.85 -1.89 2.94 4.77 -0.31 -4.95 117.00 113.93 1f93 n LEU 60 Ca 0.00 0.33 -0.16 0.00 -0.03 0.00 0.00 56.01 56.16 1f93 n LEU 60 Cb 0.09 -0.05 -0.00 0.00 -2.33 0.00 0.00 43.42 41.13 1f93 n LEU 60 CO 0.35 -0.16 -0.17 -0.67 -1.33 0.00 0.00 177.39 175.41 1f93 n ASP 61 N -2.70 -4.77 -3.93 -1.43 4.64 0.97 -4.99 116.55 104.35 1f93 n ASP 61 Ca -0.01 -0.05 -0.20 0.00 -1.38 0.00 0.00 54.79 53.15 1f93 n ASP 61 Cb 0.58 -3.85 -0.16 0.00 -1.04 0.00 0.00 41.12 36.64 1f93 n ASP 61 CO 0.00 0.00 0.00 -2.28 -0.82 0.00 0.00 177.20 174.10 1f93 s HIS 62 N -2.83 0.81 0.07 -0.67 2.46 -1.00 -5.05 115.29 109.08 1f93 s HIS 62 Ca 0.04 -0.23 0.09 0.00 0.47 0.00 0.00 55.06 55.43 1f93 s HIS 62 Cb -0.02 -0.67 -0.03 0.00 -0.13 0.00 0.00 32.58 31.73 1f93 s HIS 62 CO 0.05 -0.17 -0.24 -1.01 -2.47 0.00 0.00 174.74 170.90 1f93 s HIS 63 N 0.70 2.07 0.59 3.88 3.76 -1.26 -4.54 115.29 120.50 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 -1.20 -0.04 0.00 1.11 0.00 0.00 32.58 32.32 1f93 s HIS 63 CO 0.01 0.16 0.99 -1.25 -0.85 0.00 0.00 174.74 173.79 1f93 s PRO 64 N -1.44 3.60 -0.58 8.40 0.04 -1.26 -4.85 135.00 138.90 1f93 s PRO 64 Ca 0.10 0.66 -0.11 0.00 0.04 0.00 0.00 61.00 61.69 1f93 s PRO 64 Cb -0.10 -2.13 0.15 0.00 0.04 0.00 0.00 34.50 32.46 1f93 s PRO 64 CO 0.03 -0.50 0.48 -1.21 0.04 0.00 0.00 177.00 175.84 1f93 s GLU 65 N -5.09 2.85 0.09 4.56 2.02 -0.11 -4.98 118.70 118.04 1f93 s GLU 65 Ca 0.54 -1.97 0.08 0.00 0.02 0.00 0.00 54.97 53.64 1f93 s GLU 65 Cb -0.11 -4.11 -0.03 0.00 0.10 0.00 0.00 34.13 29.98 1f93 s GLU 65 CO 0.52 -1.25 -0.22 1.67 0.02 0.00 0.00 175.26 176.00 1f93 s TRP 66 N 1.04 1.87 -0.09 1.61 -2.14 -1.26 -0.26 118.94 119.70 1f93 s TRP 66 Ca 0.09 -0.40 0.03 0.00 2.66 0.00 0.00 56.10 58.47 1f93 s TRP 66 Cb -0.23 -1.05 0.01 0.00 -3.10 0.00 0.00 33.47 29.09 1f93 s TRP 66 CO -0.02 0.19 -0.19 0.12 -2.66 0.00 0.00 176.95 174.40 1f93 s PHE 67 N -1.05 2.13 -0.06 1.66 2.19 -0.18 -4.98 117.98 117.69 1f93 s PHE 67 Ca 0.08 -0.90 0.05 0.00 0.33 0.00 0.00 56.93 56.48 1f93 s PHE 67 Cb -0.10 -1.47 -0.00 0.00 -1.31 0.00 0.00 43.02 40.14 1f93 s PHE 67 CO 0.04 -0.40 -0.19 1.21 1.83 0.00 0.00 175.22 177.70 1f93 s ASN 68 N 0.60 2.46 -0.31 6.13 2.47 -1.26 -0.56 114.94 124.48 1f93 s ASN 68 Ca -0.14 -0.41 -0.02 0.00 0.42 0.00 0.00 52.86 52.70 1f93 s ASN 68 Cb -0.17 -0.78 0.10 0.00 -1.45 0.00 0.00 41.25 38.96 1f93 s ASN 68 CO 0.04 0.17 0.13 -0.69 -3.72 0.00 0.00 177.10 173.03 1f93 s VAL 69 N 0.08 0.30 0.00 -5.21 1.01 -0.67 -5.01 120.40 110.90 1f93 s VAL 69 Ca -0.07 -1.10 0.00 0.00 0.00 0.00 0.00 61.98 60.81 1f93 s VAL 69 Cb -0.13 -1.25 0.00 0.00 0.00 0.00 0.00 36.38 35.00 1f93 s VAL 69 CO 0.04 -0.74 0.00 0.00 0.00 0.00 0.00 175.10 174.40 1f93 n TYR 70 N 4.96 0.00 0.95 5.22 9.36 -1.26 -1.70 117.16 134.69 1f93 n TYR 70 Ca -0.03 0.00 0.12 0.00 3.32 0.00 0.00 57.90 61.31 1f93 n TYR 70 Cb 0.41 0.00 0.10 0.00 -0.63 0.00 0.00 39.34 39.23 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 8.92 2.99 -4.79 2.98 6.94 -1.26 -3.69 115.26 127.34 1f93 n ASN 71 Ca 0.00 -1.98 -0.35 0.00 -0.02 0.00 0.00 54.58 52.22 1f93 n ASN 71 Cb 0.00 -0.01 -0.07 0.00 -2.36 0.00 0.00 39.78 37.33 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 -1.94 3.21 -0.19 -3.83 1.02 -0.69 -0.54 119.74 116.79 1f93 s LYS 72 Ca 0.28 -0.30 -0.04 0.00 0.02 0.00 0.00 55.97 55.93 1f93 s LYS 72 Cb 0.20 -2.98 0.06 0.00 -0.52 0.00 0.00 37.83 34.58 1f93 s LYS 72 CO 0.30 0.72 0.06 0.08 -0.92 0.00 0.00 175.35 175.59 1f93 s VAL 73 N -1.03 0.26 -0.24 3.17 1.01 -0.19 -1.67 120.40 121.71 1f93 s VAL 73 Ca 0.17 -0.40 -0.13 0.00 0.00 0.00 0.00 61.98 61.61 1f93 s VAL 73 Cb -0.12 -0.84 -0.04 0.00 0.00 0.00 0.00 36.38 35.38 1f93 s VAL 73 CO 0.06 -0.25 0.30 -2.28 0.00 0.00 0.00 175.10 172.93 1f93 s HIS 74 N 1.98 3.30 -0.09 5.22 2.46 0.28 -0.59 115.29 127.85 1f93 s HIS 74 Ca 0.00 0.38 0.03 0.00 0.47 0.00 0.00 55.06 55.95 1f93 s HIS 74 Cb -0.17 -2.45 -0.01 0.00 -0.13 0.00 0.00 32.58 29.82 1f93 s HIS 74 CO -0.09 -0.07 -0.18 0.42 -2.47 0.00 0.00 174.74 172.35 1f93 s ILE 75 N 1.51 2.65 -0.09 0.89 1.01 -0.53 -1.01 121.20 125.62 1f93 s ILE 75 Ca 0.13 -0.83 0.03 0.00 0.00 0.00 0.00 60.65 59.97 1f93 s ILE 75 Cb -0.15 -2.05 0.01 0.00 0.01 0.00 0.00 42.46 40.29 1f93 s ILE 75 CO 0.08 0.56 -0.17 -0.89 0.00 0.00 0.00 174.94 174.52 1f93 s THR 76 N -0.02 1.55 -0.05 2.92 2.01 0.63 -1.62 115.64 121.06 1f93 s THR 76 Ca -0.05 -0.70 0.06 0.00 0.31 0.00 0.00 61.69 61.31 1f93 s THR 76 Cb -0.14 -1.38 -0.02 0.00 0.01 0.00 0.00 72.50 70.97 1f93 s THR 76 CO 0.05 0.45 -0.24 -0.76 -0.69 0.00 0.00 174.62 173.42 1f93 s LEU 77 N 0.67 2.13 -0.22 4.42 1.43 -0.01 -0.93 118.68 126.17 1f93 s LEU 77 Ca -0.13 -0.47 -0.29 0.00 -1.03 0.00 0.00 54.13 52.20 1f93 s LEU 77 Cb -0.16 -1.38 0.16 0.00 0.03 0.00 0.00 46.19 44.83 1f93 s LEU 77 CO 0.04 0.28 1.16 -0.55 0.23 0.00 0.00 176.35 177.50 1f93 s SER 78 N -0.35 -0.23 -0.31 2.29 0.15 -1.26 -1.86 113.70 112.13 1f93 s SER 78 Ca 0.02 0.27 -0.13 0.00 0.70 0.00 0.00 55.95 56.81 1f93 s SER 78 Cb -0.12 0.21 -0.03 0.00 -1.71 0.00 0.00 66.02 64.37 1f93 s SER 78 CO 0.02 -0.20 0.27 -0.89 1.20 0.00 0.00 173.24 173.64 1f93 s THR 79 N -0.97 5.25 0.07 6.45 2.01 -0.02 -4.96 115.64 123.49 1f93 s THR 79 Ca 0.03 0.09 -0.23 0.00 0.31 0.00 0.00 61.69 61.89 1f93 s THR 79 Cb -0.01 -3.67 -0.15 0.00 0.01 0.00 0.00 72.50 68.68 1f93 s THR 79 CO -0.03 0.09 1.65 -0.74 -0.69 0.00 0.00 174.62 174.89 1f93 h HIS 80 N 8.40 0.05 -0.95 4.92 2.76 -1.97 -1.70 115.15 126.65 1f93 h HIS 80 Ca -0.32 -0.00 0.28 0.00 -2.20 0.00 0.00 60.37 58.13 1f93 h HIS 80 Cb 1.17 -0.01 -0.18 0.00 1.55 0.00 0.00 27.41 29.94 1f93 h HIS 80 CO 0.72 0.13 0.09 0.39 -1.30 0.00 0.00 177.93 177.96 1f93 n GLU 81 N -5.01 -0.07 -0.21 5.26 1.02 -1.26 -1.51 120.64 118.86 1f93 n GLU 81 Ca -0.07 1.41 0.06 0.00 -0.02 0.00 0.00 57.16 58.54 1f93 n GLU 81 Cb 0.08 -2.27 0.16 0.00 -0.02 0.00 0.00 31.44 29.39 1f93 n GLU 81 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1f93 n ALA 83 N 0.29 -1.33 0.00 0.00 0.00 -0.57 -4.77 120.51 114.13 1f93 n ALA 83 Ca 0.12 0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.82 1f93 n ALA 83 Cb 0.49 -4.75 0.00 0.00 0.00 0.00 0.00 19.45 15.19 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 -1.79 -1.26 3.76 0.00 0.00 -0.95 -4.72 105.19 100.23 1f93 n GLY 84 Ca 0.02 -0.89 -0.40 0.00 0.00 0.00 0.00 46.02 44.74 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 4.50 0.24 0.99 1.43 -1.24 -0.84 118.68 123.77 1f93 s LEU 85 Ca 0.00 2.37 -0.06 0.00 -1.03 0.00 0.00 54.13 55.41 1f93 s LEU 85 Cb 0.00 -3.66 -0.02 0.00 0.03 0.00 0.00 46.19 42.54 1f93 s LEU 85 CO 0.00 -0.26 0.32 -0.94 0.23 0.00 0.00 176.35 175.69 1f93 s SER 86 N -0.81 0.20 0.27 2.29 1.04 -1.26 0.25 113.70 115.68 1f93 s SER 86 Ca 0.46 -1.23 -0.07 0.00 0.48 0.00 0.00 55.95 55.59 1f93 s SER 86 Cb -0.33 0.50 0.47 0.00 0.10 0.00 0.00 66.02 66.75 1f93 s SER 86 CO 0.43 -1.02 1.58 -0.33 0.98 0.00 0.00 173.24 174.88 1f93 h GLU 87 N 2.39 0.01 -0.76 4.02 4.39 -1.97 -0.09 114.58 122.57 1f93 h GLU 87 Ca -0.31 -0.00 0.16 0.00 0.34 0.00 0.00 59.36 59.56 1f93 h GLU 87 Cb 1.25 -0.00 -0.14 0.00 -0.10 0.00 0.00 28.75 29.76 1f93 h GLU 87 CO 0.44 0.01 -0.11 0.00 -1.16 0.00 0.00 179.01 178.18 1f93 h ARG 88 N 0.01 0.03 -0.58 2.33 3.08 -1.96 0.29 114.38 117.58 1f93 h ARG 88 Ca 0.46 -0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.49 1f93 h ARG 88 Cb 0.76 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.78 1f93 h ARG 88 CO -0.92 0.02 0.26 -0.44 -1.07 0.00 0.00 179.97 177.82 1f93 h ASP 89 N 0.03 0.77 -0.37 7.04 3.32 -1.40 0.38 116.42 126.19 1f93 h ASP 89 Ca 0.39 -0.14 -0.03 0.00 0.02 0.00 0.00 57.03 57.26 1f93 h ASP 89 Cb 0.64 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.97 1f93 h ASP 89 CO -0.74 0.70 0.12 0.40 -1.72 0.00 0.00 179.24 178.00 1f93 h ILE 90 N 0.79 1.21 0.49 0.35 1.08 -1.01 -0.83 117.51 119.59 1f93 h ILE 90 Ca 0.20 -0.68 -0.01 0.00 -0.39 0.00 0.00 64.86 63.97 1f93 h ILE 90 Cb 0.15 0.96 -0.01 0.00 -3.07 0.00 0.00 36.82 34.84 1f93 h ILE 90 CO -0.02 0.24 -0.38 -1.13 -0.69 0.00 0.00 178.15 176.17 1f93 h ASN 91 N 0.45 -0.99 -0.99 1.72 -0.73 -0.02 -1.31 115.58 113.71 1f93 h ASN 91 Ca 0.12 0.07 0.02 0.00 1.87 0.00 0.00 56.30 58.39 1f93 h ASN 91 Cb 0.25 0.31 -0.05 0.00 0.27 0.00 0.00 38.32 39.10 1f93 h ASN 91 CO -0.00 -0.56 0.65 0.25 -0.37 0.00 0.00 177.43 177.40 1f93 h LEU 92 N -0.86 1.11 -0.53 0.34 5.85 -0.91 -2.45 115.31 117.86 1f93 h LEU 92 Ca -0.05 -0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.65 1f93 h LEU 92 Cb 0.73 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.47 1f93 h LEU 92 CO 0.00 0.78 0.33 0.00 -0.34 0.00 0.00 178.44 179.21 1f93 h ALA 93 N 1.38 0.68 -0.71 1.25 0.00 -0.89 -0.39 119.26 120.59 1f93 h ALA 93 Ca 0.38 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.23 1f93 h ALA 93 Cb -0.08 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 1f93 h ALA 93 CO -0.10 0.15 0.45 0.77 0.00 0.00 0.00 179.25 180.52 1f93 h SER 94 N 0.72 0.84 -0.56 0.00 0.02 -0.81 -1.03 113.55 112.72 1f93 h SER 94 Ca 0.19 -0.04 -0.08 0.00 -0.84 0.00 0.00 61.79 61.02 1f93 h SER 94 Cb -0.02 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.28 1f93 h SER 94 CO -0.04 0.63 0.07 0.15 -1.14 0.00 0.00 176.83 176.51 1f93 h PHE 95 N 0.97 1.04 -0.74 3.45 3.04 -1.06 -1.95 116.94 121.69 1f93 h PHE 95 Ca 0.26 -0.14 -0.01 0.00 3.98 0.00 0.00 57.97 62.06 1f93 h PHE 95 Cb -0.07 -0.29 -0.04 0.00 2.56 0.00 0.00 35.95 38.12 1f93 h PHE 95 CO -0.02 0.90 0.43 0.82 -2.02 0.00 0.00 178.31 178.42 1f93 h ILE 96 N 0.92 1.21 -0.27 1.41 2.04 -0.33 -1.64 117.51 120.85 1f93 h ILE 96 Ca 0.18 -0.50 -0.11 0.00 1.00 0.00 0.00 64.86 65.44 1f93 h ILE 96 Cb 0.44 0.19 -0.01 0.00 -0.74 0.00 0.00 36.82 36.69 1f93 h ILE 96 CO 0.01 0.23 -0.28 -0.33 0.00 0.00 0.00 178.15 177.79 1f93 h GLU 97 N 1.03 0.54 -0.89 2.37 4.39 -0.77 0.47 114.58 121.72 1f93 h GLU 97 Ca 0.27 -0.22 -0.02 0.00 0.34 0.00 0.00 59.36 59.72 1f93 h GLU 97 Cb -0.01 -0.02 -0.04 0.00 -0.10 0.00 0.00 28.75 28.57 1f93 h GLU 97 CO -0.05 0.77 0.47 1.96 -1.16 0.00 0.00 179.01 181.00 1f93 h GLN 98 N 0.47 1.25 0.03 2.33 4.20 -0.56 -2.71 115.11 120.12 1f93 h GLN 98 Ca 0.06 -0.16 -0.07 0.00 0.06 0.00 0.00 58.65 58.55 1f93 h GLN 98 Cb 0.72 -0.24 0.01 0.00 0.30 0.00 0.00 27.48 28.27 1f93 h GLN 98 CO 0.06 0.93 -0.28 0.28 -0.67 0.00 0.00 178.83 179.15 1f93 h VAL 99 N 1.25 1.61 0.00 -0.54 2.07 -1.08 -3.01 116.25 116.55 1f93 h VAL 99 Ca 0.31 -2.17 0.00 0.00 0.82 0.00 0.00 66.70 65.67 1f93 h VAL 99 Cb 0.06 3.03 0.00 0.00 -1.52 0.00 0.00 31.29 32.85 1f93 h VAL 99 CO -0.05 0.59 0.00 0.00 0.02 0.00 0.00 177.57 178.13 1f93 n ALA 100 N -2.58 1.71 -0.06 1.67 0.00 0.13 -2.15 120.51 119.23 1f93 n ALA 100 Ca -0.11 -0.05 -0.07 0.00 0.00 0.00 0.00 53.44 53.22 1f93 n ALA 100 Cb 0.55 -1.14 -0.09 0.00 0.00 0.00 0.00 19.45 18.78 1f93 n ALA 100 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1f93 n VAL 101 N -1.11 0.85 -2.11 0.00 0.31 -1.03 -4.75 118.33 110.48 1f93 n VAL 101 Ca 0.05 -0.49 -0.42 0.00 -0.01 0.00 0.00 64.34 63.48 1f93 n VAL 101 Cb 0.04 -0.74 0.00 0.00 -0.91 0.00 0.00 33.84 32.24 1f93 n VAL 101 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1f93 n SER 102 N -2.54 5.49 0.00 4.52 3.41 -0.91 -5.12 113.62 118.47 1f93 n SER 102 Ca -0.21 -3.03 0.00 0.00 -0.26 0.00 0.00 58.87 55.36 1f93 n SER 102 Cb 0.88 -1.50 0.00 0.00 -0.26 0.00 0.00 64.21 63.33 1f93 n SER 102 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29