#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2i45 s THR 5 N 0.00 4.65 -0.31 2.62 -4.23 -1.26 -5.06 115.64 112.05 2i45 s THR 5 Ca 0.00 0.97 -0.11 0.00 -1.18 0.00 0.00 61.69 61.37 2i45 s THR 5 Cb 0.00 -3.65 -0.02 0.00 1.34 0.00 0.00 72.50 70.17 2i45 s THR 5 CO 0.00 -0.35 0.19 -0.63 -0.54 0.00 0.00 174.62 173.29 2i45 s ILE 6 N -2.18 4.98 -0.33 2.99 -1.09 -1.26 -5.07 121.20 119.24 2i45 s ILE 6 Ca 0.55 -0.19 -0.26 0.00 -2.23 0.00 0.00 60.65 58.52 2i45 s ILE 6 Cb -0.10 -3.49 0.01 0.00 -1.58 0.00 0.00 42.46 37.30 2i45 s ILE 6 CO 0.22 0.10 0.91 0.21 -1.23 0.00 0.00 174.94 175.15 2i45 s ASN 7 N 1.69 6.75 0.13 3.58 3.84 -1.26 -4.91 114.94 124.75 2i45 s ASN 7 Ca 0.06 0.76 -0.20 0.00 0.21 0.00 0.00 52.86 53.69 2i45 s ASN 7 Cb -0.17 -2.46 -0.03 0.00 -0.55 0.00 0.00 41.25 38.04 2i45 s ASN 7 CO 0.09 -0.76 1.72 -0.07 -2.79 0.00 0.00 177.10 175.29 2i45 h LEU 8 N 9.80 -0.10 -0.60 3.21 4.07 -1.99 -2.60 115.31 127.10 2i45 h LEU 8 Ca -0.23 0.05 -0.04 0.00 0.08 0.00 0.00 57.88 57.74 2i45 h LEU 8 Cb 1.08 0.09 -0.03 0.00 1.08 0.00 0.00 40.66 42.88 2i45 h LEU 8 CO 0.95 -0.03 0.22 0.11 -1.08 0.00 0.00 178.44 178.62 2i45 h LYS 9 N 0.05 0.91 -0.24 1.13 1.79 -1.98 0.66 116.57 118.89 2i45 h LYS 9 Ca 0.09 -0.18 -0.16 0.00 -2.18 0.00 0.00 60.65 58.23 2i45 h LYS 9 Cb 0.12 -0.14 0.00 0.00 -1.58 0.00 0.00 32.23 30.63 2i45 h LYS 9 CO -0.17 0.79 -0.47 1.96 -1.08 0.00 0.00 179.45 180.48 2i45 h GLN 10 N 0.84 0.74 -0.78 3.15 4.20 -1.97 0.29 115.11 121.57 2i45 h GLN 10 Ca 0.20 -0.48 -0.03 0.00 0.06 0.00 0.00 58.65 58.40 2i45 h GLN 10 Cb 0.24 0.06 -0.04 0.00 0.30 0.00 0.00 27.48 28.04 2i45 h GLN 10 CO -0.01 1.10 0.35 0.45 -0.67 0.00 0.00 178.83 180.05 2i45 h HIS 11 N 0.46 1.14 -0.26 2.96 3.86 -1.30 -2.20 115.15 119.82 2i45 h HIS 11 Ca 0.01 -0.06 -0.16 0.00 -1.16 0.00 0.00 60.37 59.00 2i45 h HIS 11 Cb 1.08 -0.35 -0.01 0.00 1.06 0.00 0.00 27.41 29.19 2i45 h HIS 11 CO 0.08 0.84 -0.47 -0.07 0.86 0.00 0.00 177.93 179.17 2i45 h LEU 12 N 1.12 0.74 -1.68 2.43 4.07 -0.58 -3.08 115.31 118.34 2i45 h LEU 12 Ca 0.27 -0.36 -0.03 0.00 0.08 0.00 0.00 57.88 57.84 2i45 h LEU 12 Cb 0.15 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 41.67 2i45 h LEU 12 CO -0.03 1.09 -0.09 0.00 -1.08 0.00 0.00 178.44 178.34 2i45 h ALA 13 N 0.93 1.74 -0.40 1.53 0.00 -0.19 -3.25 119.26 119.62 2i45 h ALA 13 Ca 0.03 -0.12 -0.28 0.00 0.00 0.00 0.00 54.91 54.54 2i45 h ALA 13 Cb 1.02 -0.04 -0.12 0.00 0.00 0.00 0.00 17.79 18.65 2i45 h ALA 13 CO 0.10 0.20 0.34 0.00 0.00 0.00 0.00 179.25 179.89 2i45 n ALA 14 N -2.51 5.03 -3.40 0.00 0.00 -0.85 -4.74 120.51 114.04 2i45 n ALA 14 Ca -0.02 -1.47 -0.08 0.00 0.00 0.00 0.00 53.44 51.87 2i45 n ALA 14 Cb 0.19 -1.37 -0.08 0.00 0.00 0.00 0.00 19.45 18.20 2i45 n ALA 14 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 2i45 s ILE 15 N -1.89 -0.64 -0.16 0.00 1.01 -1.23 -5.03 121.20 113.26 2i45 s ILE 15 Ca 0.28 -0.02 -0.14 0.00 0.00 0.00 0.00 60.65 60.77 2i45 s ILE 15 Cb 0.21 -0.79 -0.10 0.00 0.01 0.00 0.00 42.46 41.79 2i45 s ILE 15 CO -0.01 -0.08 0.04 0.07 0.00 0.00 0.00 174.94 174.96 2i45 h LYS 16 N 8.17 0.00 0.00 2.79 5.09 -1.89 -3.49 116.57 127.24 2i45 h LYS 16 Ca -0.19 0.00 -0.29 0.00 0.09 0.00 0.00 60.65 60.26 2i45 h LYS 16 Cb 1.15 0.00 0.08 0.00 0.10 0.00 0.00 32.23 33.56 2i45 h LYS 16 CO 0.24 0.43 0.17 -0.85 -2.09 0.00 0.00 179.45 177.35 2i45 n GLU 17 N -4.56 -0.31 -0.03 0.07 -0.00 -1.26 -5.06 120.64 109.49 2i45 n GLU 17 Ca -0.16 -1.58 -0.03 0.00 -0.00 0.00 0.00 57.16 55.38 2i45 n GLU 17 Cb 0.41 -0.64 -0.04 0.00 -0.00 0.00 0.00 31.44 31.17 2i45 n GLU 17 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.13 177.79 2i45 n TYR 18 N -2.73 0.00 -1.50 -1.84 4.02 -1.26 -4.46 117.16 109.39 2i45 n TYR 18 Ca 0.11 0.00 -0.16 0.00 -0.01 0.00 0.00 57.90 57.84 2i45 n TYR 18 Cb 0.38 -0.25 0.15 0.00 -0.02 0.00 0.00 39.34 39.60 2i45 n TYR 18 CO 0.00 0.00 0.00 0.91 -1.01 0.00 0.00 176.86 176.76 2i45 n TRP 19 N -2.42 2.04 -3.24 -0.72 7.02 -1.26 -3.58 117.44 115.28 2i45 n TRP 19 Ca -0.10 -2.00 -0.45 0.00 -1.02 0.00 0.00 57.50 53.94 2i45 n TRP 19 Cb 0.65 -0.70 -0.05 0.00 -2.42 0.00 0.00 31.31 28.78 2i45 n TRP 19 CO 0.00 0.00 0.00 -0.65 -2.02 0.00 0.00 177.69 175.02 2i45 s GLN 20 N -3.42 3.02 0.30 -0.99 1.11 -1.26 -5.05 119.66 113.37 2i45 s GLN 20 Ca 0.51 -1.42 -0.27 0.00 0.01 0.00 0.00 55.36 54.19 2i45 s GLN 20 Cb 0.44 -4.23 -0.10 0.00 -1.01 0.00 0.00 33.01 28.11 2i45 s GLN 20 CO 0.02 -1.33 0.94 -1.25 0.01 0.00 0.00 175.29 173.68 2i45 s PRO 21 N 2.08 4.67 -0.27 2.91 0.04 -1.26 -4.64 135.00 138.53 2i45 s PRO 21 Ca 0.07 1.38 -0.11 0.00 0.04 0.00 0.00 61.00 62.39 2i45 s PRO 21 Cb -0.26 -2.96 -0.05 0.00 0.04 0.00 0.00 34.50 31.28 2i45 s PRO 21 CO 0.06 0.36 0.18 -2.00 0.04 0.00 0.00 177.00 175.63 2i45 s GLU 22 N -1.77 3.95 -0.08 4.56 2.12 0.97 -4.90 118.70 123.55 2i45 s GLU 22 Ca 0.47 -0.32 -0.11 0.00 0.36 0.00 0.00 54.97 55.37 2i45 s GLU 22 Cb -0.21 -3.62 -0.05 0.00 0.26 0.00 0.00 34.13 30.51 2i45 s GLU 22 CO 0.26 -0.15 0.27 0.42 -0.54 0.00 0.00 175.26 175.53 2i45 s ILE 23 N 1.66 5.28 -0.10 -3.70 1.09 -1.26 -0.99 121.20 123.17 2i45 s ILE 23 Ca 0.07 0.52 -0.09 0.00 -1.10 0.00 0.00 60.65 60.06 2i45 s ILE 23 Cb -0.16 -3.57 0.03 0.00 -1.06 0.00 0.00 42.46 37.71 2i45 s ILE 23 CO 0.10 0.56 0.27 -0.63 -0.10 0.00 0.00 174.94 175.14 2i45 s ILE 24 N -0.77 -0.01 -0.08 2.92 1.01 -0.80 -4.99 121.20 118.48 2i45 s ILE 24 Ca 0.19 0.03 0.05 0.00 0.00 0.00 0.00 60.65 60.91 2i45 s ILE 24 Cb -0.14 -0.38 -0.00 0.00 0.01 0.00 0.00 42.46 41.94 2i45 s ILE 24 CO 0.08 0.01 -0.23 0.20 0.00 0.00 0.00 174.94 175.00 2i45 s ASN 25 N 0.35 2.91 -0.15 3.58 -0.87 -1.26 -0.50 114.94 119.00 2i45 s ASN 25 Ca -0.02 -0.51 -0.04 0.00 -1.57 0.00 0.00 52.86 50.73 2i45 s ASN 25 Cb -0.03 -1.10 0.05 0.00 -0.02 0.00 0.00 41.25 40.15 2i45 s ASN 25 CO -0.01 0.18 0.07 -0.13 -2.57 0.00 0.00 177.10 174.64 2i45 s ARG 26 N 0.16 0.18 2.08 -0.60 1.81 -0.58 -5.00 118.95 116.99 2i45 s ARG 26 Ca -0.12 -0.06 0.00 0.00 -1.72 0.00 0.00 55.73 53.83 2i45 s ARG 26 Cb -0.16 -1.63 0.00 0.00 -0.45 0.00 0.00 34.95 32.72 2i45 s ARG 26 CO 0.06 -0.59 0.00 0.72 -0.68 0.00 0.00 175.30 174.81 2i45 n HIS 27 N 5.23 0.00 0.54 -0.53 8.25 -1.26 -0.88 115.22 126.58 2i45 n HIS 27 Ca -0.07 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.39 2i45 n HIS 27 Cb 0.49 0.03 0.00 0.00 1.12 0.00 0.00 29.99 31.63 2i45 n HIS 27 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2i45 n GLY 28 N 0.00 0.84 3.38 -1.41 0.00 -1.26 -4.77 105.19 101.97 2i45 n GLY 28 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 2i45 n GLY 28 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2i45 s PHE 29 N -0.87 2.44 -0.07 1.61 0.08 -0.06 -4.08 117.98 117.03 2i45 s PHE 29 Ca 0.00 -0.35 0.04 0.00 0.12 0.00 0.00 56.93 56.75 2i45 s PHE 29 Cb 0.00 -1.49 -0.02 0.00 -0.57 0.00 0.00 43.02 40.95 2i45 s PHE 29 CO 0.00 0.11 -0.19 -1.14 -0.10 0.00 0.00 175.22 173.90 2i45 s GLN 30 N -0.98 2.67 -0.03 0.44 0.74 0.14 -1.53 119.66 121.11 2i45 s GLN 30 Ca 0.12 -0.79 0.07 0.00 0.05 0.00 0.00 55.36 54.81 2i45 s GLN 30 Cb -0.10 -2.33 -0.02 0.00 1.10 0.00 0.00 33.01 31.66 2i45 s GLN 30 CO 0.01 0.45 -0.25 -0.06 -0.55 0.00 0.00 175.29 174.89 2i45 s PHE 31 N -0.30 2.35 -0.18 1.67 0.08 0.34 -0.29 117.98 121.66 2i45 s PHE 31 Ca 0.01 -0.55 -0.03 0.00 0.12 0.00 0.00 56.93 56.49 2i45 s PHE 31 Cb -0.13 -1.53 -0.01 0.00 -0.57 0.00 0.00 43.02 40.78 2i45 s PHE 31 CO 0.03 -0.11 -0.07 -1.01 -0.10 0.00 0.00 175.22 173.96 2i45 s HIS 32 N -0.43 2.93 -0.30 0.36 3.76 -0.78 -1.91 115.29 118.92 2i45 s HIS 32 Ca 0.05 -0.72 -0.05 0.00 -0.15 0.00 0.00 55.06 54.18 2i45 s HIS 32 Cb -0.11 -1.99 0.03 0.00 1.11 0.00 0.00 32.58 31.61 2i45 s HIS 32 CO 0.01 -0.34 0.05 -0.51 -0.85 0.00 0.00 174.74 173.09 2i45 s LEU 33 N 0.91 3.87 0.13 0.89 1.43 -0.16 -0.53 118.68 125.21 2i45 s LEU 33 Ca -0.01 -0.97 -0.01 0.00 -1.03 0.00 0.00 54.13 52.11 2i45 s LEU 33 Cb -0.15 -1.81 -0.04 0.00 0.03 0.00 0.00 46.19 44.23 2i45 s LEU 33 CO 0.01 -0.23 0.04 0.68 0.23 0.00 0.00 176.35 177.07 2i45 s VAL 34 N 1.39 0.18 -0.19 -1.59 -7.23 -0.33 -0.02 120.40 112.61 2i45 s VAL 34 Ca -0.01 -1.91 -0.01 0.00 -1.81 0.00 0.00 61.98 58.24 2i45 s VAL 34 Cb -0.18 -2.00 0.00 0.00 0.56 0.00 0.00 36.38 34.76 2i45 s VAL 34 CO 0.01 -0.52 -0.12 -0.54 -0.31 0.00 0.00 175.10 173.62 2i45 s LYS 35 N -4.02 3.22 -0.05 4.82 1.02 -1.23 -0.35 119.74 123.14 2i45 s LYS 35 Ca 0.22 -0.72 -0.16 0.00 0.02 0.00 0.00 55.97 55.34 2i45 s LYS 35 Cb 0.07 -2.77 -0.05 0.00 -0.52 0.00 0.00 37.83 34.56 2i45 s LYS 35 CO 0.01 -0.13 0.43 -0.51 -0.92 0.00 0.00 175.35 174.22 2i45 s LEU 36 N 1.22 4.38 -0.03 3.17 1.02 0.15 -4.24 118.68 124.35 2i45 s LEU 36 Ca 0.02 0.88 0.00 0.00 0.02 0.00 0.00 54.13 55.05 2i45 s LEU 36 Cb -0.14 -2.61 0.03 0.00 0.02 0.00 0.00 46.19 43.48 2i45 s LEU 36 CO -0.05 0.19 0.01 -0.22 0.02 0.00 0.00 176.35 176.29 2i45 s LEU 37 N -0.32 1.10 0.00 1.79 2.96 -1.26 -0.49 118.68 122.45 2i45 s LEU 37 Ca 0.24 -0.01 0.00 0.00 -0.22 0.00 0.00 54.13 54.14 2i45 s LEU 37 Cb -0.16 -0.19 0.00 0.00 0.50 0.00 0.00 46.19 46.35 2i45 s LEU 37 CO 0.11 -0.11 0.00 0.61 -1.32 0.00 0.00 176.35 175.64 2i45 n GLY 38 N 4.21 0.56 3.48 7.98 0.00 0.14 -4.75 105.19 116.80 2i45 n GLY 38 Ca -0.26 0.64 -0.16 0.00 0.00 0.00 0.00 46.02 46.24 2i45 n GLY 38 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2i45 s ASP 39 N -4.00 -0.58 0.00 1.61 2.15 -1.26 -1.92 116.67 112.67 2i45 s ASP 39 Ca 0.00 0.76 0.00 0.00 0.43 0.00 0.00 52.55 53.74 2i45 s ASP 39 Cb 0.00 0.71 0.00 0.00 -0.30 0.00 0.00 42.92 43.33 2i45 s ASP 39 CO 0.00 -0.48 0.60 0.00 -0.17 0.00 0.00 175.17 175.13 2i45 n TYR 40 N 1.47 0.00 -1.32 -5.34 -0.00 -1.26 -5.11 117.16 105.60 2i45 n TYR 40 Ca -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 57.72 2i45 n TYR 40 Cb 0.56 0.01 0.00 0.00 -0.00 0.00 0.00 39.34 39.91 2i45 n TYR 40 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.86 177.27 2i45 n GLY 41 N 0.00 -0.71 3.66 2.98 0.00 -1.26 -4.96 105.19 104.90 2i45 n GLY 41 Ca 0.00 -1.66 -0.35 0.00 0.00 0.00 0.00 46.02 44.02 2i45 n GLY 41 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2i45 s TRP 42 N 0.00 3.16 0.04 1.61 0.52 -1.26 -4.14 118.94 118.87 2i45 s TRP 42 Ca 0.00 0.14 -0.01 0.00 0.02 0.00 0.00 56.10 56.26 2i45 s TRP 42 Cb 0.00 -1.83 -0.03 0.00 -1.15 0.00 0.00 33.47 30.46 2i45 s TRP 42 CO 0.00 0.40 -0.03 -1.01 0.02 0.00 0.00 176.95 176.33 2i45 s HIS 43 N -0.66 0.46 -0.12 -1.98 3.76 -0.81 -4.96 115.29 110.97 2i45 s HIS 43 Ca 0.11 -0.90 -0.04 0.00 -0.15 0.00 0.00 55.06 54.07 2i45 s HIS 43 Cb -0.12 -0.34 -0.06 0.00 1.11 0.00 0.00 32.58 33.18 2i45 s HIS 43 CO 0.02 -0.32 -0.14 0.25 -0.85 0.00 0.00 174.74 173.71 2i45 n THR 44 N 0.55 0.65 -1.57 1.30 -2.24 -1.26 -1.73 114.28 109.98 2i45 n THR 44 Ca -0.17 -0.19 0.00 0.00 -2.27 0.00 0.00 64.05 61.42 2i45 n THR 44 Cb 0.59 -1.44 0.00 0.00 -2.10 0.00 0.00 70.33 67.38 2i45 n THR 44 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 2i45 n HIS 45 N -3.33 -3.22 0.15 4.78 8.25 -1.26 -3.22 115.22 117.37 2i45 n HIS 45 Ca -0.22 1.93 0.04 0.00 -0.26 0.00 0.00 57.72 59.21 2i45 n HIS 45 Cb 0.68 -3.12 -0.06 0.00 1.12 0.00 0.00 29.99 28.61 2i45 n HIS 45 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2i45 n GLY 46 N 1.23 -0.15 0.10 -1.41 0.00 -1.26 0.06 105.19 103.76 2i45 n GLY 46 Ca 0.00 -0.21 -0.11 0.00 0.00 0.00 0.00 46.02 45.69 2i45 n GLY 46 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2i45 n TYR 47 N -1.56 0.08 -3.79 1.61 4.19 -1.26 -4.84 117.16 111.59 2i45 n TYR 47 Ca -0.00 0.03 -0.13 0.00 3.31 0.00 0.00 57.90 61.10 2i45 n TYR 47 Cb 0.18 -1.01 -0.13 0.00 0.49 0.00 0.00 39.34 38.87 2i45 n TYR 47 CO 0.00 0.00 0.00 -1.12 0.91 0.00 0.00 176.86 176.65 2i45 s SER 48 N -5.71 -0.13 0.55 2.98 0.01 -1.26 -4.97 113.70 105.17 2i45 s SER 48 Ca -0.14 0.29 -0.18 0.00 1.31 0.00 0.00 55.95 57.23 2i45 s SER 48 Cb 0.07 0.24 -0.14 0.00 0.21 0.00 0.00 66.02 66.40 2i45 s SER 48 CO 0.79 -0.09 -0.07 0.47 0.41 0.00 0.00 173.24 174.75 2i45 n ASP 49 N 3.57 -3.43 -4.29 2.44 10.43 -1.26 -4.37 116.55 119.64 2i45 n ASP 49 Ca -0.19 0.63 -0.28 0.00 2.57 0.00 0.00 54.79 57.52 2i45 n ASP 49 Cb 0.56 -0.89 -0.15 0.00 1.84 0.00 0.00 41.12 42.47 2i45 n ASP 49 CO 0.00 0.00 0.00 -0.54 -1.07 0.00 0.00 177.20 175.59 2i45 s LYS 50 N -1.27 1.70 -0.15 -1.24 1.02 0.39 -4.67 119.74 115.52 2i45 s LYS 50 Ca 0.57 -0.96 -0.22 0.00 0.02 0.00 0.00 55.97 55.38 2i45 s LYS 50 Cb -0.46 -1.78 -0.03 0.00 -0.52 0.00 0.00 37.83 35.04 2i45 s LYS 50 CO 0.66 0.47 0.69 0.08 -0.92 0.00 0.00 175.35 176.32 2i45 s VAL 51 N -0.71 5.00 -0.21 3.17 1.01 -0.70 -0.48 120.40 127.49 2i45 s VAL 51 Ca 0.09 1.34 -0.07 0.00 0.00 0.00 0.00 61.98 63.35 2i45 s VAL 51 Cb -0.09 -4.01 -0.03 0.00 0.00 0.00 0.00 36.38 32.25 2i45 s VAL 51 CO 0.01 0.14 0.05 -0.76 0.00 0.00 0.00 175.10 174.53 2i45 s LEU 52 N 1.62 3.54 -0.21 3.92 1.02 0.34 -0.63 118.68 128.28 2i45 s LEU 52 Ca 0.33 -0.09 -0.01 0.00 0.02 0.00 0.00 54.13 54.39 2i45 s LEU 52 Cb -0.16 -1.91 0.02 0.00 0.02 0.00 0.00 46.19 44.15 2i45 s LEU 52 CO 0.13 0.08 -0.12 0.12 0.02 0.00 0.00 176.35 176.58 2i45 s PHE 53 N 0.91 2.94 -0.76 0.29 5.36 0.25 -1.34 117.98 125.62 2i45 s PHE 53 Ca 0.03 -1.51 -0.26 0.00 -0.96 0.00 0.00 56.93 54.23 2i45 s PHE 53 Cb -0.14 -2.00 0.04 0.00 -0.34 0.00 0.00 43.02 40.57 2i45 s PHE 53 CO 0.02 -0.73 1.26 0.00 -1.46 0.00 0.00 175.22 174.31 2i45 s ALA 54 N 1.33 2.79 -0.06 11.12 0.00 -0.38 -1.72 121.76 134.84 2i45 s ALA 54 Ca 0.03 -1.50 -0.21 0.00 0.00 0.00 0.00 51.96 50.28 2i45 s ALA 54 Cb -0.15 -4.24 -0.17 0.00 0.00 0.00 0.00 23.12 18.57 2i45 s ALA 54 CO -0.08 -3.26 0.86 0.28 0.00 0.00 0.00 175.76 173.56 2i45 h VAL 55 N 6.08 0.97 0.00 0.00 2.07 -1.11 -0.95 116.25 123.32 2i45 h VAL 55 Ca -0.24 -1.26 -0.13 0.00 0.82 0.00 0.00 66.70 65.89 2i45 h VAL 55 Cb 1.05 1.65 -0.02 0.00 -1.52 0.00 0.00 31.29 32.44 2i45 h VAL 55 CO 1.28 0.26 -1.50 1.21 0.02 0.00 0.00 177.57 178.84 2i45 n GLU 56 N -4.88 0.76 0.00 1.57 2.13 -0.94 -4.38 120.64 114.90 2i45 n GLU 56 Ca -0.08 0.04 0.00 0.00 0.66 0.00 0.00 57.16 57.78 2i45 n GLU 56 Cb 0.28 -1.18 0.00 0.00 0.27 0.00 0.00 31.44 30.81 2i45 n GLU 56 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2i45 n GLY 57 N 2.97 4.54 3.51 8.31 0.00 -1.26 -4.86 105.19 118.40 2i45 n GLY 57 Ca -0.15 -0.83 -0.24 0.00 0.00 0.00 0.00 46.02 44.80 2i45 n GLY 57 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2i45 s ASP 58 N 1.00 2.90 0.19 1.61 1.01 -1.19 -2.13 116.67 120.05 2i45 s ASP 58 Ca 0.00 -1.36 -0.10 0.00 0.71 0.00 0.00 52.55 51.80 2i45 s ASP 58 Cb 0.00 -0.19 -0.01 0.00 1.01 0.00 0.00 42.92 43.73 2i45 s ASP 58 CO 0.00 -0.54 0.34 0.00 0.21 0.00 0.00 175.17 175.18 2i45 s ALA 60 N -3.08 -0.05 -0.23 5.23 0.00 -0.04 -4.20 121.76 119.39 2i45 s ALA 60 Ca 0.36 -0.89 -0.02 0.00 0.00 0.00 0.00 51.96 51.41 2i45 s ALA 60 Cb 0.09 0.95 0.07 0.00 0.00 0.00 0.00 23.12 24.23 2i45 s ALA 60 CO 0.16 -0.70 0.04 0.08 0.00 0.00 0.00 175.76 175.33 2i45 s VAL 61 N -3.99 0.81 0.53 0.00 1.01 -1.26 -0.51 120.40 116.99 2i45 s VAL 61 Ca 0.19 -0.92 -0.18 0.00 0.00 0.00 0.00 61.98 61.08 2i45 s VAL 61 Cb 0.02 -1.35 -0.07 0.00 0.00 0.00 0.00 36.38 34.98 2i45 s VAL 61 CO 0.03 -0.32 1.03 -1.81 0.00 0.00 0.00 175.10 174.02 2i45 s ASP 62 N 1.70 6.22 0.23 3.32 1.01 -0.19 -4.48 116.67 124.48 2i45 s ASP 62 Ca 0.01 1.79 0.10 0.00 0.71 0.00 0.00 52.55 55.16 2i45 s ASP 62 Cb -0.17 -2.54 -0.05 0.00 1.01 0.00 0.00 42.92 41.17 2i45 s ASP 62 CO -0.13 -0.87 -0.19 -0.36 0.21 0.00 0.00 175.17 173.83 2i45 s PHE 63 N -2.33 2.09 0.30 4.23 0.08 -0.28 -0.44 117.98 121.64 2i45 s PHE 63 Ca 0.64 -0.41 0.06 0.00 0.12 0.00 0.00 56.93 57.34 2i45 s PHE 63 Cb -0.14 -0.97 0.75 0.00 -0.57 0.00 0.00 43.02 42.09 2i45 s PHE 63 CO 0.29 0.53 1.76 0.00 -0.10 0.00 0.00 175.22 177.70 2i45 h ALA 64 N 2.71 1.66 0.00 5.36 0.00 -1.87 0.54 119.26 127.65 2i45 h ALA 64 Ca -0.41 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.59 2i45 h ALA 64 Cb 1.23 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.97 2i45 h ALA 64 CO 0.56 -0.10 0.00 0.38 0.00 0.00 0.00 179.25 180.09 2i45 h ASP 65 N 0.71 0.00 0.00 0.00 2.03 -1.96 -3.45 116.42 113.76 2i45 h ASP 65 Ca 0.58 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.88 2i45 h ASP 65 Cb 0.94 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.44 2i45 h ASP 65 CO -0.40 0.00 0.00 0.61 -1.03 0.00 0.00 179.24 178.42 2i45 n GLY 66 N -0.69 0.54 3.67 7.15 0.00 0.19 -5.05 105.19 111.00 2i45 n GLY 66 Ca -0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 2i45 n GLY 66 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2i45 s GLY 67 N -2.13 1.63 0.04 -0.02 0.00 -1.26 -4.80 107.32 100.78 2i45 s GLY 67 Ca 0.00 0.14 -0.00 0.00 0.00 0.00 0.00 44.72 44.85 2i45 s GLY 67 CO 0.00 0.64 0.06 -1.26 0.00 0.00 0.00 173.10 172.53 2i45 n SER 68 N -4.14 -0.16 -3.71 1.64 2.88 -1.26 -1.12 113.62 107.75 2i45 n SER 68 Ca 0.08 -1.19 -0.11 0.00 -1.33 0.00 0.00 58.87 56.31 2i45 n SER 68 Cb 0.54 0.28 -0.11 0.00 -0.75 0.00 0.00 64.21 64.18 2i45 n SER 68 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 2i45 s THR 70 N -2.54 -0.02 -0.32 2.46 2.01 -1.26 -4.92 115.64 111.05 2i45 s THR 70 Ca 0.03 0.06 -0.02 0.00 0.31 0.00 0.00 61.69 62.08 2i45 s THR 70 Cb -0.00 -0.61 0.06 0.00 0.01 0.00 0.00 72.50 71.96 2i45 s THR 70 CO 0.02 0.03 0.04 -0.63 -0.69 0.00 0.00 174.62 173.38 2i45 s ILE 71 N 1.05 3.00 0.42 1.82 1.01 -1.26 -4.98 121.20 122.26 2i45 s ILE 71 Ca -0.07 -1.54 -0.08 0.00 0.00 0.00 0.00 60.65 58.96 2i45 s ILE 71 Cb -0.07 -2.80 -0.05 0.00 0.01 0.00 0.00 42.46 39.55 2i45 s ILE 71 CO -0.09 -0.23 0.75 -0.13 0.00 0.00 0.00 174.94 175.25 2i45 s ARG 72 N 1.22 3.67 0.01 2.79 0.52 -1.26 -4.63 118.95 121.26 2i45 s ARG 72 Ca -0.02 0.31 -0.32 0.00 -0.52 0.00 0.00 55.73 55.17 2i45 s ARG 72 Cb -0.20 -2.42 -0.16 0.00 0.52 0.00 0.00 34.95 32.69 2i45 s ARG 72 CO -0.02 -0.07 0.85 -1.91 0.02 0.00 0.00 175.30 174.17 2i45 n GLU 73 N -1.63 0.00 -1.00 3.54 2.13 -0.91 -0.60 120.64 122.18 2i45 n GLU 73 Ca 0.01 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.83 2i45 n GLU 73 Cb 0.54 -1.21 0.00 0.00 0.27 0.00 0.00 31.44 31.04 2i45 n GLU 73 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2i45 n GLY 74 N 1.27 0.55 0.00 8.31 0.00 -0.36 -5.04 105.19 109.92 2i45 n GLY 74 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 2i45 n GLY 74 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2i45 n GLU 75 N -2.88 1.80 0.00 1.61 1.02 0.23 -4.96 120.64 117.46 2i45 n GLU 75 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 2i45 n GLU 75 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 2i45 n GLU 75 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2i45 n ALA 77 N -3.00 0.00 -2.41 0.62 0.00 -0.45 -1.25 120.51 114.01 2i45 n ALA 77 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 2i45 n ALA 77 Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.32 2i45 n ALA 77 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 2i45 s VAL 78 N -2.00 2.53 -0.27 0.00 -7.23 -1.26 0.13 120.40 112.29 2i45 s VAL 78 Ca 0.00 -1.32 0.03 0.00 -1.81 0.00 0.00 61.98 58.89 2i45 s VAL 78 Cb 0.00 -2.05 0.07 0.00 0.56 0.00 0.00 36.38 34.96 2i45 s VAL 78 CO 0.00 0.32 -0.08 -0.69 -0.31 0.00 0.00 175.10 174.33 2i45 s VAL 79 N -0.90 2.19 0.66 1.32 1.01 0.37 -4.91 120.40 120.14 2i45 s VAL 79 Ca 0.14 -1.75 -0.17 0.00 0.00 0.00 0.00 61.98 60.19 2i45 s VAL 79 Cb -0.10 -2.34 -0.01 0.00 0.00 0.00 0.00 36.38 33.93 2i45 s VAL 79 CO 0.04 -0.12 1.22 -0.81 0.00 0.00 0.00 175.10 175.44 2i45 n PRO 80 N 4.40 0.97 -1.36 2.72 -0.04 -1.26 -0.46 135.00 139.96 2i45 n PRO 80 Ca -0.11 0.39 -0.42 0.00 -0.04 0.00 0.00 63.50 63.31 2i45 n PRO 80 Cb 0.42 -2.46 -0.00 0.00 -0.04 0.00 0.00 33.50 31.42 2i45 n PRO 80 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2i45 n LYS 81 N -1.91 0.21 -3.23 0.54 5.02 -1.26 -3.85 118.16 113.67 2i45 n LYS 81 Ca 0.15 0.08 -0.22 0.00 -2.02 0.00 0.00 58.31 56.30 2i45 n LYS 81 Cb 0.48 -1.19 0.05 0.00 -0.02 0.00 0.00 35.03 34.36 2i45 n LYS 81 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 2i45 n SER 82 N 1.91 -6.06 -4.16 4.39 7.64 0.11 -4.97 113.62 112.49 2i45 n SER 82 Ca 0.12 -0.38 -0.30 0.00 1.01 0.00 0.00 58.87 59.31 2i45 n SER 82 Cb 0.39 -4.79 -0.17 0.00 -1.01 0.00 0.00 64.21 58.63 2i45 n SER 82 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 2i45 s VAL 83 N -3.22 1.82 0.19 0.44 1.01 -1.22 -5.05 120.40 114.38 2i45 s VAL 83 Ca 0.41 -0.87 -0.30 0.00 0.00 0.00 0.00 61.98 61.22 2i45 s VAL 83 Cb -0.18 -1.60 -0.09 0.00 0.00 0.00 0.00 36.38 34.51 2i45 s VAL 83 CO 0.51 0.51 1.36 -0.55 0.00 0.00 0.00 175.10 176.92 2i45 s SER 84 N 0.54 6.82 0.06 3.32 0.15 -1.26 -4.26 113.70 119.07 2i45 s SER 84 Ca -0.15 2.45 -0.26 0.00 0.70 0.00 0.00 55.95 58.69 2i45 s SER 84 Cb -0.17 -2.61 0.09 0.00 -1.71 0.00 0.00 66.02 61.62 2i45 s SER 84 CO 0.05 -0.59 0.74 -1.38 1.20 0.00 0.00 173.24 173.26 2i45 s HIS 85 N 0.28 -0.47 -0.26 3.44 -3.43 -0.70 -3.34 115.29 110.80 2i45 s HIS 85 Ca 0.59 0.38 -0.01 0.00 -0.80 0.00 0.00 55.06 55.22 2i45 s HIS 85 Cb -0.38 0.53 0.08 0.00 -1.43 0.00 0.00 32.58 31.38 2i45 s HIS 85 CO 0.38 -0.68 0.03 0.50 -2.00 0.00 0.00 174.74 172.96 2i45 s ARG 86 N -3.13 1.03 0.04 -0.38 3.52 0.42 -1.93 118.95 118.52 2i45 s ARG 86 Ca 0.01 -0.93 -0.30 0.00 -0.13 0.00 0.00 55.73 54.37 2i45 s ARG 86 Cb -0.01 -2.30 -0.05 0.00 -1.56 0.00 0.00 34.95 31.04 2i45 s ARG 86 CO -0.09 -0.77 1.12 -1.25 -0.81 0.00 0.00 175.30 173.50 2i45 s PRO 87 N 1.56 4.48 0.03 5.12 0.04 -1.26 -1.02 135.00 143.95 2i45 s PRO 87 Ca 0.02 1.64 -0.12 0.00 0.04 0.00 0.00 61.00 62.58 2i45 s PRO 87 Cb -0.18 -3.39 0.02 0.00 0.04 0.00 0.00 34.50 30.99 2i45 s PRO 87 CO -0.13 -0.18 0.27 -0.98 0.04 0.00 0.00 177.00 176.02 2i45 s ARG 88 N 1.03 0.74 -0.28 4.56 1.70 0.33 -4.43 118.95 122.61 2i45 s ARG 88 Ca 0.56 -0.49 -0.02 0.00 -0.47 0.00 0.00 55.73 55.32 2i45 s ARG 88 Cb -0.26 0.32 0.09 0.00 -0.57 0.00 0.00 34.95 34.53 2i45 s ARG 88 CO 0.29 -0.23 0.09 0.45 -1.08 0.00 0.00 175.30 174.82 2i45 s SER 89 N -1.93 3.68 0.19 -2.89 0.15 -0.81 -0.86 113.70 111.23 2i45 s SER 89 Ca -0.07 -1.38 -0.24 0.00 0.70 0.00 0.00 55.95 54.97 2i45 s SER 89 Cb -0.02 -0.72 0.09 0.00 -1.71 0.00 0.00 66.02 63.66 2i45 s SER 89 CO -0.02 -0.39 1.55 -0.08 1.20 0.00 0.00 173.24 175.50 2i45 h GLU 90 N 8.18 -0.07 -0.01 5.44 4.57 -1.83 0.40 114.58 131.26 2i45 h GLU 90 Ca -0.15 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.03 2i45 h GLU 90 Cb 1.04 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.64 2i45 h GLU 90 CO 0.43 -0.04 -0.33 0.09 -1.18 0.00 0.00 179.01 177.97 2i45 n ASN 91 N -5.39 1.58 0.00 1.04 3.02 -1.26 -4.42 115.26 109.83 2i45 n ASN 91 Ca 0.05 -1.29 0.00 0.00 -0.03 0.00 0.00 54.58 53.31 2i45 n ASN 91 Cb 0.35 0.48 0.00 0.00 -0.61 0.00 0.00 39.78 39.99 2i45 n ASN 91 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2i45 n GLY 92 N 1.14 2.87 2.90 7.41 0.00 -1.21 -4.98 105.19 113.32 2i45 n GLY 92 Ca 0.06 -1.42 -0.12 0.00 0.00 0.00 0.00 46.02 44.54 2i45 n GLY 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2i45 s SER 94 N 0.12 5.71 -0.07 0.00 0.01 -1.26 0.33 113.70 118.53 2i45 s SER 94 Ca -0.01 -0.21 0.03 0.00 1.31 0.00 0.00 55.95 57.08 2i45 s SER 94 Cb -0.01 -2.05 -0.02 0.00 0.21 0.00 0.00 66.02 64.15 2i45 s SER 94 CO -0.00 -0.10 -0.17 -0.22 0.41 0.00 0.00 173.24 173.16 2i45 s LEU 95 N 1.69 2.56 -0.14 2.44 0.20 0.52 -0.49 118.68 125.45 2i45 s LEU 95 Ca 0.06 -0.31 -0.02 0.00 0.69 0.00 0.00 54.13 54.55 2i45 s LEU 95 Cb -0.16 -1.52 -0.02 0.00 -0.43 0.00 0.00 46.19 44.05 2i45 s LEU 95 CO 0.08 0.27 -0.07 -0.69 -0.29 0.00 0.00 176.35 175.65 2i45 s VAL 96 N -0.31 3.59 -0.09 1.68 1.01 -0.70 -1.18 120.40 124.39 2i45 s VAL 96 Ca 0.02 -0.47 -0.00 0.00 0.00 0.00 0.00 61.98 61.53 2i45 s VAL 96 Cb -0.13 -2.55 -0.03 0.00 0.00 0.00 0.00 36.38 33.68 2i45 s VAL 96 CO 0.03 0.51 -0.07 -0.76 0.00 0.00 0.00 175.10 174.80 2i45 s LEU 97 N 0.30 3.11 -0.11 3.92 1.43 0.31 0.84 118.68 128.48 2i45 s LEU 97 Ca -0.06 -0.09 0.00 0.00 -1.03 0.00 0.00 54.13 52.96 2i45 s LEU 97 Cb -0.15 -1.69 -0.02 0.00 0.03 0.00 0.00 46.19 44.36 2i45 s LEU 97 CO 0.04 0.30 -0.12 -0.63 0.23 0.00 0.00 176.35 176.17 2i45 s ILE 98 N -0.44 3.21 0.20 -0.59 1.09 0.20 -1.86 121.20 123.02 2i45 s ILE 98 Ca 0.06 -0.63 -0.01 0.00 -1.10 0.00 0.00 60.65 58.98 2i45 s ILE 98 Cb -0.12 -2.33 0.00 0.00 -1.06 0.00 0.00 42.46 38.95 2i45 s ILE 98 CO 0.02 0.54 0.28 -1.84 -0.10 0.00 0.00 174.94 173.85 2i45 n GLU 99 N 3.10 0.41 0.00 2.79 0.28 0.60 -1.73 120.64 126.09 2i45 n GLU 99 Ca -0.18 -1.63 0.00 0.00 -0.16 0.00 0.00 57.16 55.19 2i45 n GLU 99 Cb 0.53 1.57 0.00 0.00 1.43 0.00 0.00 31.44 34.96 2i45 n GLU 99 CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 2i45 n LEU 100 N 0.00 0.00 0.00 -1.84 4.32 -1.26 0.24 117.00 118.46 2i45 n LEU 100 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.99 2i45 n LEU 100 Cb 0.34 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.14 2i45 n LEU 100 CO 0.17 0.00 0.00 -1.20 -1.22 0.00 0.00 177.39 175.14 2i45 n SER 101 N 0.00 1.40 -0.11 -1.43 7.64 -1.26 -3.23 113.62 116.63 2i45 n SER 101 Ca 0.00 0.00 0.01 0.00 1.01 0.00 0.00 58.87 59.89 2i45 n SER 101 Cb 0.00 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.21 2i45 n SER 101 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50