#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 5.12 -0.29 6.31 -4.23 -1.26 -5.08 115.64 116.21 2i45 s THR 5 Ca 0.00 -0.40 -0.03 0.00 -1.18 0.00 0.00 61.69 60.09 2i45 s THR 5 Cb 0.00 -3.82 0.04 0.00 1.34 0.00 0.00 72.50 70.05 2i45 s THR 5 CO 0.00 -0.45 0.00 -0.63 -0.54 0.00 0.00 174.62 173.00 2i45 s ILE 6 N -2.19 3.17 -0.84 2.99 1.01 -1.26 -5.06 121.20 119.01 2i45 s ILE 6 Ca 0.40 -1.17 -0.21 0.00 0.00 0.00 0.00 60.65 59.67 2i45 s ILE 6 Cb -0.10 -2.74 0.09 0.00 0.01 0.00 0.00 42.46 39.72 2i45 s ILE 6 CO 0.34 -0.01 1.14 0.21 0.00 0.00 0.00 174.94 176.62 2i45 s ASN 7 N 1.32 6.42 0.24 3.58 3.84 -1.26 -4.94 114.94 124.14 2i45 s ASN 7 Ca -0.02 -1.47 -0.15 0.00 0.21 0.00 0.00 52.86 51.42 2i45 s ASN 7 Cb -0.19 -2.45 0.29 0.00 -0.55 0.00 0.00 41.25 38.35 2i45 s ASN 7 CO -0.01 -1.33 1.55 0.18 -2.79 0.00 0.00 177.10 174.70 2i45 n LEU 8 N 7.56 -0.59 -0.08 3.21 4.32 -1.26 -1.55 117.00 128.61 2i45 n LEU 8 Ca 0.15 1.73 -0.09 0.00 -0.02 0.00 0.00 56.01 57.78 2i45 n LEU 8 Cb 0.48 -0.42 -0.02 0.00 -1.62 0.00 0.00 43.42 41.84 2i45 n LEU 8 CO 0.59 -1.58 0.98 0.50 -1.22 0.00 0.00 177.39 176.67 2i45 h LYS 9 N 0.00 0.36 0.56 3.23 3.64 -1.99 -2.06 116.57 120.31 2i45 h LYS 9 Ca 0.37 -0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.71 2i45 h LYS 9 Cb 0.62 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.35 2i45 h LYS 9 CO -1.00 0.24 -0.43 1.96 -2.27 0.00 0.00 179.45 177.95 2i45 h GLN 10 N 0.37 -0.91 -0.68 1.90 4.20 -1.85 -1.62 115.11 116.51 2i45 h GLN 10 Ca 0.10 0.06 0.14 0.00 0.06 0.00 0.00 58.65 59.02 2i45 h GLN 10 Cb -0.03 0.21 -0.04 0.00 0.30 0.00 0.00 27.48 27.91 2i45 h GLN 10 CO -0.03 -0.61 0.46 0.45 -0.67 0.00 0.00 178.83 178.43 2i45 h HIS 11 N -0.95 0.36 0.07 2.96 3.86 -1.24 -0.90 115.15 119.31 2i45 h HIS 11 Ca -0.07 0.01 -0.24 0.00 -1.16 0.00 0.00 60.37 58.91 2i45 h HIS 11 Cb 0.79 -0.12 -0.01 0.00 1.06 0.00 0.00 27.41 29.14 2i45 h HIS 11 CO -0.15 0.15 -1.09 -0.07 0.86 0.00 0.00 177.93 177.63 2i45 h LEU 12 N 0.32 0.30 -1.42 2.43 4.07 -1.33 -3.11 115.31 116.58 2i45 h LEU 12 Ca 0.33 -0.30 -0.06 0.00 0.08 0.00 0.00 57.88 57.93 2i45 h LEU 12 Cb 0.84 -0.10 -0.01 0.00 1.08 0.00 0.00 40.66 42.48 2i45 h LEU 12 CO -0.08 1.20 -0.28 0.00 -1.08 0.00 0.00 178.44 178.19 2i45 h ALA 13 N 0.77 1.31 0.00 1.53 0.00 -0.15 -2.25 119.26 120.47 2i45 h ALA 13 Ca -0.08 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.57 2i45 h ALA 13 Cb 1.80 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.55 2i45 h ALA 13 CO 0.17 0.35 0.00 0.00 0.00 0.00 0.00 179.25 179.77 2i45 n ALA 14 N -2.39 2.51 -3.50 0.00 0.00 -1.05 -4.69 120.51 111.39 2i45 n ALA 14 Ca -0.02 -0.12 -0.36 0.00 0.00 0.00 0.00 53.44 52.95 2i45 n ALA 14 Cb 0.36 -1.31 -0.13 0.00 0.00 0.00 0.00 19.45 18.37 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 -2.00 3.28 -0.30 0.00 1.01 -0.85 -4.96 121.20 117.39 2i45 s ILE 15 Ca 0.29 -1.14 0.22 0.00 0.00 0.00 0.00 60.65 60.01 2i45 s ILE 15 Cb 0.13 -2.80 -0.31 0.00 0.01 0.00 0.00 42.46 39.49 2i45 s ILE 15 CO 0.22 -0.03 0.60 0.29 0.00 0.00 0.00 174.94 176.03 2i45 n LYS 16 N 4.71 0.48 -3.63 2.79 4.76 -1.26 -4.96 118.16 121.05 2i45 n LYS 16 Ca -0.14 -0.14 -0.28 0.00 -2.87 0.00 0.00 58.31 54.88 2i45 n LYS 16 Cb 0.45 -1.52 -0.03 0.00 -1.84 0.00 0.00 35.03 32.09 2i45 n LYS 16 CO 0.00 0.00 0.00 -1.21 -1.37 0.00 0.00 177.40 174.82 2i45 s GLU 17 N -3.37 3.56 0.17 1.97 0.41 -1.26 -5.10 118.70 115.07 2i45 s GLU 17 Ca -0.03 -0.24 0.00 0.00 -0.41 0.00 0.00 54.97 54.29 2i45 s GLU 17 Cb 0.15 -2.81 -0.04 0.00 -1.78 0.00 0.00 34.13 29.65 2i45 s GLU 17 CO 0.90 0.38 0.34 0.71 -0.49 0.00 0.00 175.26 177.09 2i45 s TYR 18 N -1.87 3.49 -1.42 1.61 1.51 -1.26 -4.45 117.35 114.95 2i45 s TYR 18 Ca 0.40 0.26 -0.00 0.00 -1.01 0.00 0.00 57.07 56.71 2i45 s TYR 18 Cb -0.11 -1.78 0.00 0.00 -0.11 0.00 0.00 41.96 39.96 2i45 s TYR 18 CO 0.28 0.45 0.02 0.91 -1.11 0.00 0.00 175.55 176.10 2i45 n TRP 19 N -0.53 -1.24 -3.97 2.71 7.02 0.57 -4.94 117.44 117.06 2i45 n TRP 19 Ca -0.06 0.02 -0.31 0.00 -1.02 0.00 0.00 57.50 56.14 2i45 n TRP 19 Cb 0.54 -3.38 -0.15 0.00 -2.42 0.00 0.00 31.31 25.90 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 -5.07 1.44 0.50 -0.99 -1.52 -1.26 -5.05 119.66 107.70 2i45 s GLN 20 Ca 0.01 -1.87 -0.20 0.00 -1.95 0.00 0.00 55.36 51.36 2i45 s GLN 20 Cb -0.01 -3.04 -0.08 0.00 -0.22 0.00 0.00 33.01 29.67 2i45 s GLN 20 CO 0.02 -0.97 1.04 -2.14 -0.25 0.00 0.00 175.29 172.98 2i45 s PRO 21 N 0.83 3.74 -0.23 2.91 0.02 -1.26 -4.69 135.00 136.31 2i45 s PRO 21 Ca 0.12 1.35 -0.17 0.00 0.02 0.00 0.00 61.00 62.32 2i45 s PRO 21 Cb -0.20 -2.09 -0.03 0.00 0.02 0.00 0.00 34.50 32.20 2i45 s PRO 21 CO -0.09 -0.48 0.44 -2.00 -0.33 0.00 0.00 177.00 174.54 2i45 s GLU 22 N -3.34 4.11 -0.20 5.54 2.12 0.27 -4.89 118.70 122.30 2i45 s GLU 22 Ca 0.67 0.22 -0.09 0.00 0.36 0.00 0.00 54.97 56.13 2i45 s GLU 22 Cb -0.16 -3.60 -0.04 0.00 0.26 0.00 0.00 34.13 30.58 2i45 s GLU 22 CO 0.22 -0.20 0.10 0.42 -0.54 0.00 0.00 175.26 175.27 2i45 s ILE 23 N 1.81 5.05 -0.09 -3.70 1.01 -1.26 -0.35 121.20 123.67 2i45 s ILE 23 Ca 0.19 0.06 0.03 0.00 0.00 0.00 0.00 60.65 60.94 2i45 s ILE 23 Cb -0.15 -3.31 0.01 0.00 0.01 0.00 0.00 42.46 39.02 2i45 s ILE 23 CO 0.09 0.42 -0.19 -0.63 0.00 0.00 0.00 174.94 174.63 2i45 s ILE 24 N 0.60 1.69 -0.20 2.92 1.01 -0.33 -5.01 121.20 121.88 2i45 s ILE 24 Ca 0.06 -0.79 -0.06 0.00 0.00 0.00 0.00 60.65 59.85 2i45 s ILE 24 Cb -0.12 -1.49 -0.03 0.00 0.01 0.00 0.00 42.46 40.83 2i45 s ILE 24 CO 0.01 0.48 0.03 0.20 0.00 0.00 0.00 174.94 175.66 2i45 s ASN 25 N 0.55 5.18 -0.23 3.58 -0.87 -1.26 -0.56 114.94 121.33 2i45 s ASN 25 Ca -0.15 -0.09 -0.00 0.00 -1.57 0.00 0.00 52.86 51.04 2i45 s ASN 25 Cb -0.17 -1.89 0.06 0.00 -0.02 0.00 0.00 41.25 39.23 2i45 s ASN 25 CO 0.05 0.10 -0.02 -0.13 -2.57 0.00 0.00 177.10 174.53 2i45 s ARG 26 N 0.82 1.33 3.94 -0.60 0.52 -0.33 -5.02 118.95 119.61 2i45 s ARG 26 Ca 0.02 -0.86 0.00 0.00 -0.52 0.00 0.00 55.73 54.37 2i45 s ARG 26 Cb -0.14 -2.45 0.00 0.00 0.52 0.00 0.00 34.95 32.88 2i45 s ARG 26 CO 0.02 -0.63 0.00 0.72 0.02 0.00 0.00 175.30 175.43 2i45 n HIS 27 N 4.77 0.00 1.90 -0.53 8.25 -1.26 -1.29 115.22 127.06 2i45 n HIS 27 Ca -0.11 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 57.47 2i45 n HIS 27 Cb 0.45 0.00 0.69 0.00 1.12 0.00 0.00 29.99 32.24 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 -0.95 3.68 -1.41 0.00 -1.26 -4.81 105.19 100.44 2i45 n GLY 28 Ca 0.00 -0.14 -0.31 0.00 0.00 0.00 0.00 46.02 45.57 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 -2.00 3.00 -0.12 1.61 0.08 -0.42 -2.04 117.98 118.09 2i45 s PHE 29 Ca 0.35 -0.00 0.01 0.00 0.12 0.00 0.00 56.93 57.41 2i45 s PHE 29 Cb 0.16 -1.57 0.02 0.00 -0.57 0.00 0.00 43.02 41.05 2i45 s PHE 29 CO 0.27 0.47 -0.15 -1.14 -0.10 0.00 0.00 175.22 174.56 2i45 s GLN 30 N -2.05 2.25 -0.05 0.44 0.74 0.17 -1.18 119.66 119.98 2i45 s GLN 30 Ca 0.23 -0.56 -0.01 0.00 0.05 0.00 0.00 55.36 55.08 2i45 s GLN 30 Cb -0.12 -1.95 -0.03 0.00 1.10 0.00 0.00 33.01 32.01 2i45 s GLN 30 CO 0.15 -0.11 0.01 -0.06 -0.55 0.00 0.00 175.29 174.74 2i45 s PHE 31 N 1.11 3.14 -0.12 1.67 0.08 0.27 -1.26 117.98 122.88 2i45 s PHE 31 Ca -0.04 0.16 0.01 0.00 0.12 0.00 0.00 56.93 57.18 2i45 s PHE 31 Cb -0.14 -1.74 0.02 0.00 -0.57 0.00 0.00 43.02 40.58 2i45 s PHE 31 CO -0.04 0.47 -0.13 -1.01 -0.10 0.00 0.00 175.22 174.42 2i45 s HIS 32 N -0.98 1.84 -0.31 0.36 3.76 -0.52 -1.18 115.29 118.26 2i45 s HIS 32 Ca 0.16 -0.92 -0.02 0.00 -0.15 0.00 0.00 55.06 54.14 2i45 s HIS 32 Cb -0.11 -1.38 0.06 0.00 1.11 0.00 0.00 32.58 32.25 2i45 s HIS 32 CO 0.06 -0.52 0.01 -0.51 -0.85 0.00 0.00 174.74 172.93 2i45 s LEU 33 N 1.29 4.00 0.24 0.89 1.02 0.53 -1.38 118.68 125.26 2i45 s LEU 33 Ca -0.01 -1.34 0.10 0.00 0.02 0.00 0.00 54.13 52.89 2i45 s LEU 33 Cb -0.14 -1.71 -0.05 0.00 0.02 0.00 0.00 46.19 44.31 2i45 s LEU 33 CO -0.05 -0.28 -0.17 0.68 0.02 0.00 0.00 176.35 176.55 2i45 s VAL 34 N 1.23 2.07 -0.15 -1.59 -7.23 -0.92 -0.56 120.40 113.25 2i45 s VAL 34 Ca -0.04 -2.29 -0.02 0.00 -1.81 0.00 0.00 61.98 57.81 2i45 s VAL 34 Cb -0.20 -2.15 -0.02 0.00 0.56 0.00 0.00 36.38 34.56 2i45 s VAL 34 CO -0.02 -0.50 -0.07 -0.54 -0.31 0.00 0.00 175.10 173.66 2i45 s LYS 35 N -3.56 3.56 -0.11 4.82 1.02 -1.26 -0.23 119.74 123.97 2i45 s LYS 35 Ca 0.26 -0.58 -0.03 0.00 0.02 0.00 0.00 55.97 55.63 2i45 s LYS 35 Cb -0.03 -2.83 -0.03 0.00 -0.52 0.00 0.00 37.83 34.42 2i45 s LYS 35 CO 0.10 0.20 0.00 -0.51 -0.92 0.00 0.00 175.35 174.23 2i45 s LEU 36 N 0.43 3.55 0.02 3.17 1.02 -0.03 -0.32 118.68 126.52 2i45 s LEU 36 Ca -0.06 0.08 -0.10 0.00 0.02 0.00 0.00 54.13 54.07 2i45 s LEU 36 Cb -0.15 -1.83 0.01 0.00 0.02 0.00 0.00 46.19 44.24 2i45 s LEU 36 CO 0.04 0.30 0.19 -0.22 0.02 0.00 0.00 176.35 176.68 2i45 s LEU 37 N -0.43 1.35 0.00 1.79 2.96 -1.26 -0.26 118.68 122.83 2i45 s LEU 37 Ca 0.08 -0.27 0.00 0.00 -0.22 0.00 0.00 54.13 53.71 2i45 s LEU 37 Cb -0.12 0.92 0.00 0.00 0.50 0.00 0.00 46.19 47.49 2i45 s LEU 37 CO 0.02 -0.50 0.00 0.61 -1.32 0.00 0.00 176.35 175.16 2i45 n GLY 38 N 0.94 2.25 2.86 7.98 0.00 -0.80 -4.70 105.19 113.73 2i45 n GLY 38 Ca -0.20 -0.17 -0.10 0.00 0.00 0.00 0.00 46.02 45.55 2i45 n GLY 38 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2i45 n ASP 39 N 0.38 -1.45 -1.72 1.61 5.68 -1.26 -1.78 116.55 118.01 2i45 n ASP 39 Ca 0.00 -2.42 -0.04 0.00 -0.50 0.00 0.00 54.79 51.84 2i45 n ASP 39 Cb 0.00 2.53 0.01 0.00 -1.14 0.00 0.00 41.12 42.52 2i45 n ASP 39 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2i45 n TYR 40 N -0.45 -0.63 0.00 2.11 4.19 -1.26 -5.10 117.16 116.02 2i45 n TYR 40 Ca -0.03 -1.01 0.00 0.00 3.31 0.00 0.00 57.90 60.17 2i45 n TYR 40 Cb 0.48 0.76 0.00 0.00 0.49 0.00 0.00 39.34 41.06 2i45 n TYR 40 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 2i45 n GLY 41 N -0.52 -1.03 3.87 2.98 0.00 -1.26 -4.95 105.19 104.28 2i45 n GLY 41 Ca -0.19 -1.63 -0.30 0.00 0.00 0.00 0.00 46.02 43.89 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 -1.16 3.48 0.00 1.61 0.52 -1.26 -4.55 118.94 117.59 2i45 s TRP 42 Ca 0.00 1.11 0.03 0.00 0.02 0.00 0.00 56.10 57.25 2i45 s TRP 42 Cb 0.00 -2.50 -0.01 0.00 -1.15 0.00 0.00 33.47 29.81 2i45 s TRP 42 CO 0.00 -0.20 -0.09 -1.01 0.02 0.00 0.00 176.95 175.68 2i45 s HIS 43 N -2.49 0.76 0.00 -1.98 3.76 -0.43 -4.93 115.29 109.98 2i45 s HIS 43 Ca 0.52 -0.19 0.00 0.00 -0.15 0.00 0.00 55.06 55.24 2i45 s HIS 43 Cb -0.10 -0.48 0.00 0.00 1.11 0.00 0.00 32.58 33.11 2i45 s HIS 43 CO 0.34 -0.01 0.29 -2.37 -0.85 0.00 0.00 174.74 172.13 2i45 n THR 44 N 2.64 0.00 -1.29 1.30 5.66 -1.26 -1.27 114.28 120.05 2i45 n THR 44 Ca -0.15 -0.37 -0.51 0.00 -3.05 0.00 0.00 64.05 59.98 2i45 n THR 44 Cb 0.57 1.21 -0.08 0.00 -1.55 0.00 0.00 70.33 70.48 2i45 n THR 44 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2i45 n HIS 45 N -0.15 1.30 -3.01 1.09 1.44 -1.26 -4.20 115.22 110.43 2i45 n HIS 45 Ca 0.00 0.85 -0.15 0.00 -2.01 0.00 0.00 57.72 56.40 2i45 n HIS 45 Cb 0.05 -1.67 0.00 0.00 0.12 0.00 0.00 29.99 28.50 2i45 n HIS 45 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 2i45 n GLY 46 N 3.09 2.17 0.08 -1.39 0.00 -1.26 -4.28 105.19 103.59 2i45 n GLY 46 Ca 0.24 -0.96 -0.14 0.00 0.00 0.00 0.00 46.02 45.15 2i45 n GLY 46 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 2i45 h TYR 47 N 3.33 0.12 -4.00 1.61 -0.00 -1.97 -3.38 116.97 112.67 2i45 h TYR 47 Ca 0.01 -0.06 -0.13 0.00 -0.00 0.00 0.00 58.73 58.54 2i45 h TYR 47 Cb 1.00 -0.01 -0.18 0.00 -0.00 0.00 0.00 36.73 37.54 2i45 h TYR 47 CO 0.35 0.85 -0.62 0.45 -0.00 0.00 0.00 178.16 179.19 2i45 s SER 48 N -6.14 0.30 1.00 -2.11 0.15 -1.26 -5.00 113.70 100.64 2i45 s SER 48 Ca -0.17 -0.69 -0.11 0.00 0.70 0.00 0.00 55.95 55.68 2i45 s SER 48 Cb -0.00 0.19 0.19 0.00 -1.71 0.00 0.00 66.02 64.69 2i45 s SER 48 CO 0.71 -0.49 1.09 -1.81 1.20 0.00 0.00 173.24 173.94 2i45 s ASP 49 N -2.24 2.34 0.09 5.45 -0.00 -1.26 -4.11 116.67 116.93 2i45 s ASP 49 Ca -0.03 1.85 0.06 0.00 -0.00 0.00 0.00 52.55 54.42 2i45 s ASP 49 Cb -0.00 -2.43 -0.03 0.00 -0.00 0.00 0.00 42.92 40.46 2i45 s ASP 49 CO -0.06 -3.41 -0.15 -0.54 -0.00 0.00 0.00 175.17 171.02 2i45 s LYS 50 N -4.63 0.89 0.09 8.23 1.02 -0.93 -4.60 119.74 119.81 2i45 s LYS 50 Ca 0.67 -1.04 0.04 0.00 0.02 0.00 0.00 55.97 55.66 2i45 s LYS 50 Cb -0.23 -0.89 -0.04 0.00 -0.52 0.00 0.00 37.83 36.15 2i45 s LYS 50 CO 0.60 0.19 0.02 0.08 -0.92 0.00 0.00 175.35 175.33 2i45 s VAL 51 N -1.48 4.18 -0.11 3.17 1.01 -0.74 -0.65 120.40 125.77 2i45 s VAL 51 Ca 0.01 -0.93 -0.00 0.00 0.00 0.00 0.00 61.98 61.06 2i45 s VAL 51 Cb -0.09 -3.00 0.02 0.00 0.00 0.00 0.00 36.38 33.32 2i45 s VAL 51 CO 0.03 0.12 -0.08 -0.76 0.00 0.00 0.00 175.10 174.41 2i45 s LEU 52 N -2.34 1.20 -0.28 3.92 1.43 0.27 -2.15 118.68 120.73 2i45 s LEU 52 Ca 0.27 -0.31 -0.05 0.00 -1.03 0.00 0.00 54.13 53.01 2i45 s LEU 52 Cb -0.12 -0.85 0.01 0.00 0.03 0.00 0.00 46.19 45.26 2i45 s LEU 52 CO 0.19 -0.12 0.04 -0.36 0.23 0.00 0.00 176.35 176.34 2i45 s PHE 53 N 1.70 3.12 -0.60 0.29 0.08 0.11 -1.86 117.98 120.84 2i45 s PHE 53 Ca 0.05 -1.10 -0.27 0.00 0.12 0.00 0.00 56.93 55.73 2i45 s PHE 53 Cb -0.13 -2.20 0.03 0.00 -0.57 0.00 0.00 43.02 40.16 2i45 s PHE 53 CO -0.08 -0.60 1.14 0.00 -0.10 0.00 0.00 175.22 175.57 2i45 s ALA 54 N 1.46 3.01 -0.27 5.36 0.00 -0.56 -0.84 121.76 129.92 2i45 s ALA 54 Ca 0.02 -1.02 0.20 0.00 0.00 0.00 0.00 51.96 51.16 2i45 s ALA 54 Cb -0.17 -3.99 0.11 0.00 0.00 0.00 0.00 23.12 19.07 2i45 s ALA 54 CO 0.01 -2.68 1.30 0.28 0.00 0.00 0.00 175.76 174.67 2i45 h VAL 55 N 6.10 0.29 -2.63 0.00 2.07 -0.88 -1.49 116.25 119.70 2i45 h VAL 55 Ca -0.26 -1.45 -0.11 0.00 0.82 0.00 0.00 66.70 65.70 2i45 h VAL 55 Cb 1.06 1.98 -0.26 0.00 -1.52 0.00 0.00 31.29 32.55 2i45 h VAL 55 CO 1.18 0.16 -0.27 -0.70 0.02 0.00 0.00 177.57 177.96 2i45 s GLU 56 N -3.15 0.43 2.28 1.57 2.12 -1.16 -4.70 118.70 116.09 2i45 s GLU 56 Ca 0.03 0.76 0.00 0.00 0.36 0.00 0.00 54.97 56.12 2i45 s GLU 56 Cb 0.07 0.04 0.00 0.00 0.26 0.00 0.00 34.13 34.51 2i45 s GLU 56 CO 0.74 -0.14 0.00 0.41 -0.54 0.00 0.00 175.26 175.74 2i45 n GLY 57 N 3.94 -0.18 3.59 -1.50 0.00 -1.26 -1.66 105.19 108.12 2i45 n GLY 57 Ca -0.21 -0.90 -0.27 0.00 0.00 0.00 0.00 46.02 44.64 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 -4.00 3.39 0.27 1.61 1.01 -1.26 -0.94 116.67 116.76 2i45 s ASP 58 Ca 0.00 -1.46 -0.08 0.00 0.71 0.00 0.00 52.55 51.72 2i45 s ASP 58 Cb 0.00 -0.02 -0.01 0.00 1.01 0.00 0.00 42.92 43.90 2i45 s ASP 58 CO 0.00 -0.63 0.43 0.00 0.21 0.00 0.00 175.17 175.18 2i45 s ALA 60 N -2.96 0.30 -0.08 5.23 0.00 -0.49 -4.29 121.76 119.47 2i45 s ALA 60 Ca 0.28 -1.21 -0.02 0.00 0.00 0.00 0.00 51.96 51.00 2i45 s ALA 60 Cb 0.07 1.14 0.04 0.00 0.00 0.00 0.00 23.12 24.37 2i45 s ALA 60 CO 0.14 -0.79 0.05 0.08 0.00 0.00 0.00 175.76 175.23 2i45 s VAL 61 N -3.69 0.07 0.33 0.00 1.01 -1.26 -2.16 120.40 114.70 2i45 s VAL 61 Ca 0.28 0.18 -0.25 0.00 0.00 0.00 0.00 61.98 62.18 2i45 s VAL 61 Cb 0.01 -0.39 -0.10 0.00 0.00 0.00 0.00 36.38 35.90 2i45 s VAL 61 CO 0.13 0.09 0.94 -1.81 0.00 0.00 0.00 175.10 174.46 2i45 s ASP 62 N 2.09 7.29 0.38 3.32 1.01 -0.30 -4.31 116.67 126.15 2i45 s ASP 62 Ca 0.04 1.81 0.08 0.00 0.71 0.00 0.00 52.55 55.19 2i45 s ASP 62 Cb -0.13 -2.57 -0.05 0.00 1.01 0.00 0.00 42.92 41.17 2i45 s ASP 62 CO -0.05 -0.09 0.11 -0.36 0.21 0.00 0.00 175.17 174.99 2i45 s PHE 63 N -1.67 2.60 -0.30 4.23 0.08 -0.79 -0.97 117.98 121.16 2i45 s PHE 63 Ca 0.51 -0.52 0.24 0.00 0.12 0.00 0.00 56.93 57.28 2i45 s PHE 63 Cb -0.18 -1.76 1.13 0.00 -0.57 0.00 0.00 43.02 41.65 2i45 s PHE 63 CO 0.23 0.32 1.73 0.00 -0.10 0.00 0.00 175.22 177.40 2i45 h ALA 64 N 1.59 1.00 -0.57 5.36 0.00 -1.90 -0.32 119.26 124.42 2i45 h ALA 64 Ca -0.43 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.48 2i45 h ALA 64 Cb 1.25 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.04 2i45 h ALA 64 CO 0.69 0.00 0.00 -0.40 0.00 0.00 0.00 179.25 179.54 2i45 n ASP 65 N -2.33 4.71 0.00 0.00 5.75 -1.26 -4.92 116.55 118.50 2i45 n ASP 65 Ca 0.00 -2.56 0.00 0.00 -0.01 0.00 0.00 54.79 52.22 2i45 n ASP 65 Cb 0.15 -0.60 0.00 0.00 -1.03 0.00 0.00 41.12 39.65 2i45 n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2i45 n GLY 66 N 0.89 0.65 3.51 6.12 0.00 -0.13 -5.02 105.19 111.21 2i45 n GLY 66 Ca 0.24 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.93 2i45 n GLY 66 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2i45 n GLY 67 N -2.00 -1.29 0.00 -0.02 0.00 -1.25 -4.81 105.19 95.81 2i45 n GLY 67 Ca 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.41 2i45 n GLY 67 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2i45 n SER 68 N -1.86 0.00 -3.69 1.61 7.64 -1.26 -1.88 113.62 114.18 2i45 n SER 68 Ca 0.09 -0.48 -0.14 0.00 1.01 0.00 0.00 58.87 59.35 2i45 n SER 68 Cb 0.52 0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.63 2i45 n SER 68 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 2i45 s THR 70 N -1.92 0.00 -0.48 0.44 2.01 -1.26 -4.97 115.64 109.47 2i45 s THR 70 Ca 0.00 -0.03 0.03 0.00 0.31 0.00 0.00 61.69 62.00 2i45 s THR 70 Cb 0.00 -0.75 0.14 0.00 0.01 0.00 0.00 72.50 71.90 2i45 s THR 70 CO 0.00 -0.02 0.29 -0.63 -0.69 0.00 0.00 174.62 173.57 2i45 s ILE 71 N 0.08 1.61 0.55 1.82 1.01 -1.26 -4.98 121.20 120.03 2i45 s ILE 71 Ca -0.02 -2.88 -0.18 0.00 0.00 0.00 0.00 60.65 57.57 2i45 s ILE 71 Cb -0.04 -2.11 -0.06 0.00 0.01 0.00 0.00 42.46 40.27 2i45 s ILE 71 CO 0.02 -0.94 1.07 -0.13 0.00 0.00 0.00 174.94 174.96 2i45 s ARG 72 N 0.01 3.45 -0.28 2.79 3.00 -1.26 -4.33 118.95 122.32 2i45 s ARG 72 Ca 0.20 1.38 -0.31 0.00 0.00 0.00 0.00 55.73 57.00 2i45 s ARG 72 Cb -0.19 -2.04 -0.14 0.00 0.00 0.00 0.00 34.95 32.59 2i45 s ARG 72 CO -0.04 -0.73 1.02 -1.91 0.00 0.00 0.00 175.30 173.64 2i45 n GLU 73 N -1.51 0.00 -0.33 3.54 2.13 -0.11 -0.02 120.64 124.33 2i45 n GLU 73 Ca 0.10 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.92 2i45 n GLU 73 Cb 0.52 -1.02 0.00 0.00 0.27 0.00 0.00 31.44 31.21 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 2.41 0.68 0.00 8.31 0.00 -0.56 -4.99 105.19 111.04 2i45 n GLY 74 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.22 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 -2.03 3.18 0.00 1.61 1.02 0.97 -4.93 120.64 120.45 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 -0.77 -1.50 120.51 113.45 2i45 n ALA 77 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.16 2i45 n ALA 77 Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 19.31 2i45 n ALA 77 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2i45 s VAL 78 N -2.00 1.98 -0.27 0.00 0.11 -1.26 0.97 120.40 119.93 2i45 s VAL 78 Ca 0.00 -1.39 -0.04 0.00 -2.93 0.00 0.00 61.98 57.62 2i45 s VAL 78 Cb 0.00 -1.72 0.02 0.00 -1.53 0.00 0.00 36.38 33.15 2i45 s VAL 78 CO 0.00 0.25 0.00 -0.69 -3.33 0.00 0.00 175.10 171.33 2i45 s VAL 79 N -0.86 3.36 0.41 2.04 1.01 0.18 -4.94 120.40 121.60 2i45 s VAL 79 Ca 0.10 -0.88 -0.26 0.00 0.00 0.00 0.00 61.98 60.94 2i45 s VAL 79 Cb -0.10 -2.72 -0.10 0.00 0.00 0.00 0.00 36.38 33.46 2i45 s VAL 79 CO 0.03 0.14 1.40 -0.81 0.00 0.00 0.00 175.10 175.86 2i45 n PRO 80 N 4.75 2.30 -0.72 2.72 -0.04 -1.26 -2.19 135.00 140.56 2i45 n PRO 80 Ca -0.16 0.81 -0.33 0.00 -0.04 0.00 0.00 63.50 63.79 2i45 n PRO 80 Cb 0.47 -2.56 0.15 0.00 -0.04 0.00 0.00 33.50 31.53 2i45 n PRO 80 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 2i45 n LYS 81 N 0.12 -1.10 -2.50 0.54 2.85 -1.26 -3.84 118.16 112.97 2i45 n LYS 81 Ca 0.04 -0.29 -0.15 0.00 -1.05 0.00 0.00 58.31 56.86 2i45 n LYS 81 Cb 0.40 -1.77 -0.01 0.00 -0.65 0.00 0.00 35.03 33.00 2i45 n LYS 81 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 177.40 177.78 2i45 n SER 82 N -1.58 -4.40 -3.79 -5.58 7.64 -1.26 -4.95 113.62 99.70 2i45 n SER 82 Ca 0.03 0.11 -0.25 0.00 1.01 0.00 0.00 58.87 59.77 2i45 n SER 82 Cb 0.59 -3.70 -0.17 0.00 -1.01 0.00 0.00 64.21 59.91 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 -2.74 0.57 0.50 0.44 1.01 -1.25 -5.05 120.40 113.88 2i45 s VAL 83 Ca 0.03 -0.16 -0.22 0.00 0.00 0.00 0.00 61.98 61.63 2i45 s VAL 83 Cb -0.01 -0.79 -0.08 0.00 0.00 0.00 0.00 36.38 35.49 2i45 s VAL 83 CO 0.04 0.15 1.00 -0.24 0.00 0.00 0.00 175.10 176.05 2i45 n SER 84 N 5.07 1.12 -3.58 3.32 2.88 -1.26 -4.65 113.62 116.52 2i45 n SER 84 Ca -0.09 0.94 -0.06 0.00 -1.33 0.00 0.00 58.87 58.33 2i45 n SER 84 Cb 0.49 -1.38 -0.03 0.00 -0.75 0.00 0.00 64.21 62.55 2i45 n SER 84 CO 0.00 0.00 0.00 -1.38 -1.23 0.00 0.00 175.04 172.43 2i45 s HIS 85 N -1.38 -0.20 -0.19 0.66 -3.43 -0.40 -4.40 115.29 105.95 2i45 s HIS 85 Ca 0.68 0.19 0.01 0.00 -0.80 0.00 0.00 55.06 55.13 2i45 s HIS 85 Cb -0.49 0.51 0.04 0.00 -1.43 0.00 0.00 32.58 31.21 2i45 s HIS 85 CO 0.53 -0.29 -0.09 0.50 -2.00 0.00 0.00 174.74 173.39 2i45 s ARG 86 N -2.26 1.92 0.21 -0.38 3.52 -0.15 -1.31 118.95 120.51 2i45 s ARG 86 Ca 0.07 -0.77 -0.23 0.00 -0.13 0.00 0.00 55.73 54.67 2i45 s ARG 86 Cb -0.01 -2.32 -0.08 0.00 -1.56 0.00 0.00 34.95 30.98 2i45 s ARG 86 CO -0.05 -0.42 0.79 -1.25 -0.81 0.00 0.00 175.30 173.56 2i45 s PRO 87 N 1.45 4.46 0.34 5.12 0.04 -1.26 -1.15 135.00 143.99 2i45 s PRO 87 Ca -0.01 1.09 -0.15 0.00 0.04 0.00 0.00 61.00 61.97 2i45 s PRO 87 Cb -0.16 -3.04 0.03 0.00 0.04 0.00 0.00 34.50 31.37 2i45 s PRO 87 CO -0.08 0.46 0.69 -0.98 0.04 0.00 0.00 177.00 177.12 2i45 s ARG 88 N -1.61 1.99 -0.30 4.56 1.70 -0.92 -4.40 118.95 119.99 2i45 s ARG 88 Ca 0.41 -1.34 -0.01 0.00 -0.47 0.00 0.00 55.73 54.32 2i45 s ARG 88 Cb -0.20 0.58 0.19 0.00 -0.57 0.00 0.00 34.95 34.94 2i45 s ARG 88 CO 0.24 -0.90 0.59 0.45 -1.08 0.00 0.00 175.30 174.59 2i45 s SER 89 N -3.05 -1.30 0.53 -2.89 0.15 -0.74 -1.39 113.70 105.02 2i45 s SER 89 Ca 0.17 0.80 0.25 0.00 0.70 0.00 0.00 55.95 57.87 2i45 s SER 89 Cb -0.04 2.10 1.40 0.00 -1.71 0.00 0.00 66.02 67.76 2i45 s SER 89 CO 0.11 -0.26 2.01 -0.08 1.20 0.00 0.00 173.24 176.21 2i45 h GLU 90 N 8.01 0.00 0.00 5.44 4.57 -1.85 -2.11 114.58 128.65 2i45 h GLU 90 Ca -0.22 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.96 2i45 h GLU 90 Cb 1.16 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.75 2i45 h GLU 90 CO 0.26 0.00 0.00 0.09 -1.18 0.00 0.00 179.01 178.18 2i45 n ASN 91 N -4.37 0.20 0.00 1.04 3.02 -1.26 -4.77 115.26 109.12 2i45 n ASN 91 Ca 0.09 -1.07 0.00 0.00 -0.03 0.00 0.00 54.58 53.57 2i45 n ASN 91 Cb 0.57 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.74 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 -0.03 2.33 3.02 7.41 0.00 -1.22 -5.03 105.19 111.68 2i45 n GLY 92 Ca 0.00 -1.32 -0.16 0.00 0.00 0.00 0.00 46.02 44.53 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 -0.66 6.12 -0.05 0.00 0.01 -0.66 -0.85 113.70 117.61 2i45 s SER 94 Ca -0.01 -0.99 -0.02 0.00 1.31 0.00 0.00 55.95 56.25 2i45 s SER 94 Cb -0.05 -2.17 -0.04 0.00 0.21 0.00 0.00 66.02 63.98 2i45 s SER 94 CO 0.00 -0.50 0.05 -0.22 0.41 0.00 0.00 173.24 172.99 2i45 s LEU 95 N 1.68 3.82 -0.10 2.44 2.96 0.68 -0.18 118.68 129.98 2i45 s LEU 95 Ca 0.05 0.17 0.00 0.00 -0.22 0.00 0.00 54.13 54.14 2i45 s LEU 95 Cb -0.20 -2.07 -0.02 0.00 0.50 0.00 0.00 46.19 44.40 2i45 s LEU 95 CO 0.09 0.33 -0.11 -0.69 -1.32 0.00 0.00 176.35 174.65 2i45 s VAL 96 N -1.06 3.27 0.02 1.68 1.01 -0.02 -2.17 120.40 123.14 2i45 s VAL 96 Ca 0.18 -0.61 0.09 0.00 0.00 0.00 0.00 61.98 61.64 2i45 s VAL 96 Cb -0.12 -2.36 -0.02 0.00 0.00 0.00 0.00 36.38 33.88 2i45 s VAL 96 CO 0.08 0.55 -0.25 -0.22 0.00 0.00 0.00 175.10 175.26 2i45 s LEU 97 N -0.10 2.12 -0.08 3.92 0.20 -0.48 0.08 118.68 124.35 2i45 s LEU 97 Ca -0.01 -0.53 0.00 0.00 0.69 0.00 0.00 54.13 54.28 2i45 s LEU 97 Cb -0.14 -1.26 0.02 0.00 -0.43 0.00 0.00 46.19 44.39 2i45 s LEU 97 CO 0.03 0.27 -0.07 -0.63 -0.29 0.00 0.00 176.35 175.67 2i45 s ILE 98 N -0.72 0.82 0.13 6.68 1.01 -0.91 -1.43 121.20 126.77 2i45 s ILE 98 Ca 0.11 -0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.54 2i45 s ILE 98 Cb -0.10 -0.83 -0.04 0.00 0.01 0.00 0.00 42.46 41.50 2i45 s ILE 98 CO 0.01 0.31 0.01 -1.83 0.00 0.00 0.00 174.94 173.44 2i45 s GLU 99 N 1.29 0.94 0.31 2.79 -1.05 -0.39 -1.80 118.70 120.79 2i45 s GLU 99 Ca -0.04 -1.43 -0.30 0.00 -0.15 0.00 0.00 54.97 53.05 2i45 s GLU 99 Cb -0.14 -0.00 -0.12 0.00 -0.44 0.00 0.00 34.13 33.43 2i45 s GLU 99 CO -0.03 -0.16 1.53 1.28 0.95 0.00 0.00 175.26 178.83 2i45 n LEU 100 N -0.11 4.23 0.00 1.83 4.32 -1.26 0.43 117.00 126.43 2i45 n LEU 100 Ca -0.08 1.17 0.05 0.00 -0.02 0.00 0.00 56.01 57.12 2i45 n LEU 100 Cb 0.63 -1.57 0.28 0.00 -1.62 0.00 0.00 43.42 41.13 2i45 n LEU 100 CO 0.31 0.03 0.50 -1.54 -1.22 0.00 0.00 177.39 175.47