#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jua n TYR 2 N 0.00 -0.09 0.00 3.17 4.02 -1.26 -4.82 117.16 118.18 2jua n TYR 2 Ca 0.00 0.27 0.00 0.00 -0.01 0.00 0.00 57.90 58.16 2jua n TYR 2 Cb 0.00 -0.48 0.00 0.00 -0.02 0.00 0.00 39.34 38.84 2jua n TYR 2 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 2jua n GLY 3 N -1.05 0.44 0.35 2.72 0.00 -1.26 -4.94 105.19 101.45 2jua n GLY 3 Ca 0.00 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.15 2jua n GLY 3 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2jua h LYS 4 N 2.87 0.39 -0.93 1.61 1.57 -2.02 -2.17 116.57 117.90 2jua h LYS 4 Ca 0.00 -0.02 0.14 0.00 -1.87 0.00 0.00 60.65 58.90 2jua h LYS 4 Cb 0.00 -0.09 -0.15 0.00 0.08 0.00 0.00 32.23 32.07 2jua h LYS 4 CO 0.00 0.26 -0.40 -0.07 -0.57 0.00 0.00 179.45 178.67 2jua h LEU 5 N 0.40 -1.47 -1.25 2.94 -0.00 -1.95 3.57 115.31 117.55 2jua h LEU 5 Ca 0.28 0.30 0.43 0.00 -0.00 0.00 0.00 57.88 58.89 2jua h LEU 5 Cb 0.56 0.75 -0.15 0.00 -0.00 0.00 0.00 40.66 41.83 2jua h LEU 5 CO -0.08 -0.29 0.74 -1.13 -0.00 0.00 0.00 178.44 177.69 2jua h ASN 6 N -0.03 0.29 -0.53 -0.43 -0.00 -1.78 4.95 115.58 118.06 2jua h ASN 6 Ca 0.31 0.18 -0.07 0.00 -0.00 0.00 0.00 56.30 56.72 2jua h ASN 6 Cb 0.57 0.17 -0.02 0.00 -0.00 0.00 0.00 38.32 39.04 2jua h ASN 6 CO -0.94 -0.26 0.06 -0.78 -0.00 0.00 0.00 177.43 175.52 2jua h ASP 7 N 0.08 0.89 0.01 1.15 3.58 0.66 1.74 116.42 124.52 2jua h ASP 7 Ca 0.83 -0.21 -0.02 0.00 0.42 0.00 0.00 57.03 58.06 2jua h ASP 7 Cb 2.44 -0.24 0.00 0.00 1.72 0.00 0.00 39.33 43.25 2jua h ASP 7 CO -0.54 0.92 -0.07 -0.07 -2.88 0.00 0.00 179.24 176.60 2jua h LEU 8 N 0.88 0.04 0.67 2.28 -0.00 0.93 -2.69 115.31 117.42 2jua h LEU 8 Ca 0.17 -0.96 -0.03 0.00 -0.00 0.00 0.00 57.88 57.07 2jua h LEU 8 Cb 0.43 -0.01 0.01 0.00 -0.00 0.00 0.00 40.66 41.08 2jua h LEU 8 CO 0.01 0.99 -0.32 0.25 -0.00 0.00 0.00 178.44 179.37 2jua h LEU 9 N -0.90 -0.77 -0.54 1.67 6.46 0.44 0.62 115.31 122.28 2jua h LEU 9 Ca -0.01 0.03 0.11 0.00 -0.12 0.00 0.00 57.88 57.89 2jua h LEU 9 Cb 1.01 0.20 -0.10 0.00 -0.73 0.00 0.00 40.66 41.04 2jua h LEU 9 CO 0.01 -0.49 -0.05 -0.08 -0.62 0.00 0.00 178.44 177.21 2jua h GLU 10 N -1.02 0.07 -0.12 1.25 4.81 0.25 0.46 114.58 120.29 2jua h GLU 10 Ca -0.09 -0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.12 2jua h GLU 10 Cb 0.69 -0.02 -0.00 0.00 0.63 0.00 0.00 28.75 30.05 2jua h GLU 10 CO 0.15 0.05 0.01 -0.44 -0.73 0.00 0.00 179.01 178.05 2jua h ASP 11 N 0.07 0.21 -0.40 1.04 5.19 -1.45 -0.83 116.42 120.25 2jua h ASP 11 Ca 0.27 -0.29 0.04 0.00 -0.62 0.00 0.00 57.03 56.43 2jua h ASP 11 Cb 0.43 -0.05 -0.04 0.00 0.18 0.00 0.00 39.33 39.85 2jua h ASP 11 CO -0.50 0.44 0.18 0.25 -3.12 0.00 0.00 179.24 176.50 2jua h LEU 12 N -0.04 0.25 0.00 1.55 5.85 0.12 0.22 115.31 123.27 2jua h LEU 12 Ca 0.04 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.78 2jua h LEU 12 Cb 0.33 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.35 2jua h LEU 12 CO 0.00 0.19 0.00 0.00 -0.34 0.00 0.00 178.44 178.29 2jua n GLN 13 N -4.95 0.01 -0.08 1.25 10.64 0.15 -3.33 117.38 121.07 2jua n GLN 13 Ca 0.02 0.15 -0.11 0.00 -1.83 0.00 0.00 57.00 55.23 2jua n GLN 13 Cb 0.11 -1.50 -0.06 0.00 -0.86 0.00 0.00 30.24 27.93 2jua n GLN 13 CO 0.00 0.00 0.00 0.93 -1.83 0.00 0.00 177.06 176.16 2jua h GLU 14 N 0.00 0.00 -0.84 2.61 4.39 0.50 -3.26 114.58 117.97 2jua h GLU 14 Ca 0.00 0.00 0.20 0.00 0.34 0.00 0.00 59.36 59.90 2jua h GLU 14 Cb 0.34 0.00 -0.15 0.00 -0.10 0.00 0.00 28.75 28.85 2jua h GLU 14 CO 0.00 0.47 0.00 -0.24 -1.16 0.00 0.00 179.01 178.08 2jua h VAL 15 N -1.00 0.23 -0.60 3.13 3.04 -1.22 3.72 116.25 123.55 2jua h VAL 15 Ca -0.12 -0.03 0.17 0.00 -1.01 0.00 0.00 66.70 65.71 2jua h VAL 15 Cb 0.77 0.15 -0.02 0.00 -2.01 0.00 0.00 31.29 30.18 2jua h VAL 15 CO -0.07 0.01 0.43 0.17 -1.01 0.00 0.00 177.57 177.10 2jua h LEU 16 N 0.08 0.01 -0.74 3.16 8.10 -1.69 2.02 115.31 126.25 2jua h LEU 16 Ca 0.47 0.00 -0.08 0.00 0.11 0.00 0.00 57.88 58.38 2jua h LEU 16 Cb 0.87 -0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 41.08 2jua h LEU 16 CO -0.76 0.01 -0.38 0.11 -4.11 0.00 0.00 178.44 173.31 2jua h LYS 17 N 0.01 0.00 -0.02 0.17 1.57 0.70 -2.52 116.57 116.48 2jua h LYS 17 Ca 0.29 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.07 2jua h LYS 17 Cb 1.13 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.44 2jua h LYS 17 CO -0.01 0.38 -0.25 0.72 -0.57 0.00 0.00 179.45 179.72 2jua n HIS 18 N -3.43 0.00 0.36 -1.35 8.25 0.30 -4.22 115.22 115.14 2jua n HIS 18 Ca 0.00 0.00 0.11 0.00 -0.26 0.00 0.00 57.72 57.58 2jua n HIS 18 Cb 0.55 0.00 -0.04 0.00 1.12 0.00 0.00 29.99 31.62 2jua n HIS 18 CO 0.00 0.00 0.00 1.55 0.64 0.00 0.00 176.34 178.53 2jua n VAL 19 N 0.28 0.19 -0.01 1.59 3.14 0.61 -3.80 118.33 120.33 2jua n VAL 19 Ca 0.09 -0.35 -0.09 0.00 -2.96 0.00 0.00 64.34 61.03 2jua n VAL 19 Cb 0.40 0.12 -0.14 0.00 -1.06 0.00 0.00 33.84 33.16 2jua n VAL 19 CO 0.00 0.00 0.00 0.78 -6.46 0.00 0.00 176.83 171.15 2jua h ASN 20 N 0.00 0.01 1.02 6.55 4.21 -1.63 -3.00 115.58 122.75 2jua h ASN 20 Ca 0.00 -0.02 -0.11 0.00 1.21 0.00 0.00 56.30 57.38 2jua h ASN 20 Cb 0.83 -0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 38.01 2jua h ASN 20 CO 0.00 1.02 -0.54 1.56 -1.29 0.00 0.00 177.43 178.18 2jua h GLN 21 N 0.00 0.00 -0.35 0.81 7.50 -1.73 -3.14 115.11 118.19 2jua h GLN 21 Ca -0.26 0.00 -0.10 0.00 0.50 0.00 0.00 58.65 58.79 2jua h GLN 21 Cb 1.99 0.00 -0.06 0.00 0.05 0.00 0.00 27.48 29.46 2jua h GLN 21 CO 0.09 0.54 0.02 0.72 -1.50 0.00 0.00 178.83 178.69 2jua n HIS 22 N -3.45 1.18 -2.42 2.96 8.25 -1.25 -5.01 115.22 115.48 2jua n HIS 22 Ca 0.00 -1.20 -0.40 0.00 -0.26 0.00 0.00 57.72 55.87 2jua n HIS 22 Cb 0.65 -0.43 -0.04 0.00 1.12 0.00 0.00 29.99 31.30 2jua n HIS 22 CO 0.00 0.00 0.00 -0.46 0.64 0.00 0.00 176.34 176.52 2jua s TRP 23 N -3.01 3.43 0.01 4.41 -0.11 -1.13 -4.60 118.94 117.95 2jua s TRP 23 Ca 0.44 1.65 -0.17 0.00 1.22 0.00 0.00 56.10 59.24 2jua s TRP 23 Cb 0.38 -3.32 0.03 0.00 -1.50 0.00 0.00 33.47 29.05 2jua s TRP 23 CO 0.06 -0.78 0.38 -1.14 -4.62 0.00 0.00 176.95 170.84 2jua s GLN 24 N -1.68 0.82 0.00 5.86 0.74 -1.26 -4.94 119.66 119.20 2jua s GLN 24 Ca 0.48 -0.27 0.00 0.00 0.05 0.00 0.00 55.36 55.61 2jua s GLN 24 Cb -0.32 0.36 0.00 0.00 1.10 0.00 0.00 33.01 34.16 2jua s GLN 24 CO 0.41 -0.26 0.00 0.41 -0.55 0.00 0.00 175.29 175.30 2jua n GLY 25 N 0.84 1.12 0.00 2.59 0.00 -1.26 -4.62 105.19 103.85 2jua n GLY 25 Ca -0.20 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.57 2jua n GLY 25 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 26 N -0.41 1.49 0.00 -0.02 0.00 -1.26 -4.89 105.19 100.09 2jua n GLY 26 Ca 0.00 -0.56 0.03 0.00 0.00 0.00 0.00 46.02 45.49 2jua n GLY 26 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2jua n GLN 27 N 0.00 0.48 0.01 1.61 0.00 -1.26 -2.26 117.38 115.95 2jua n GLN 27 Ca 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 57.00 56.93 2jua n GLN 27 Cb 0.00 -1.20 -0.12 0.00 0.00 0.00 0.00 30.24 28.92 2jua n GLN 27 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.06 178.63 2jua h LYS 28 N 0.00 0.00 -0.15 3.69 2.10 -2.01 -3.36 116.57 116.85 2jua h LYS 28 Ca 0.00 0.00 -0.14 0.00 -2.00 0.00 0.00 60.65 58.51 2jua h LYS 28 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 2jua h LYS 28 CO 0.00 0.58 -0.46 -0.91 -2.00 0.00 0.00 179.45 176.65 2jua h ASN 29 N 0.00 0.66 0.00 7.07 -0.26 -1.82 -2.87 115.58 118.37 2jua h ASN 29 Ca -0.20 -0.60 0.00 0.00 -0.56 0.00 0.00 56.30 54.94 2jua h ASN 29 Cb 1.90 -0.19 0.00 0.00 -1.06 0.00 0.00 38.32 38.96 2jua h ASN 29 CO 0.09 1.15 0.50 0.80 -1.06 0.00 0.00 177.43 178.91 2jua n MET 30 N -4.23 0.02 -0.10 0.81 0.00 -1.26 0.69 117.12 113.05 2jua n MET 30 Ca -0.07 0.29 -0.17 0.00 -0.00 0.00 0.00 57.70 57.75 2jua n MET 30 Cb 0.58 -2.06 -0.09 0.00 0.00 0.00 0.00 33.22 31.64 2jua n MET 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 175.97 176.06 2jua n ASN 31 N -1.46 2.15 0.10 6.12 5.03 -1.09 -3.71 115.26 122.41 2jua n ASN 31 Ca -0.00 0.00 -0.04 0.00 0.87 0.00 0.00 54.58 55.41 2jua n ASN 31 Cb 0.51 -0.42 0.13 0.00 -1.02 0.00 0.00 39.78 38.98 2jua n ASN 31 CO 0.00 0.00 0.00 0.50 -1.83 0.00 0.00 177.26 175.93 2jua h LYS 32 N -0.23 0.16 0.04 3.52 3.64 0.35 -3.19 116.57 120.87 2jua h LYS 32 Ca -0.49 -0.12 -0.00 0.00 -1.27 0.00 0.00 60.65 58.77 2jua h LYS 32 Cb 1.64 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 33.48 2jua h LYS 32 CO -0.15 0.74 -0.02 -0.39 -2.27 0.00 0.00 179.45 177.36 2jua h VAL 33 N 0.12 1.34 -1.32 2.00 -1.51 -0.09 -2.72 116.25 114.07 2jua h VAL 33 Ca -0.01 -1.50 0.38 0.00 -1.23 0.00 0.00 66.70 64.35 2jua h VAL 33 Cb 1.13 2.29 -0.05 0.00 -2.13 0.00 0.00 31.29 32.53 2jua h VAL 33 CO 0.09 0.36 1.01 -0.78 -1.23 0.00 0.00 177.57 177.03 2jua h ASP 34 N -0.75 0.00 0.57 4.19 1.82 -1.64 1.32 116.42 121.93 2jua h ASP 34 Ca -0.01 0.00 -0.29 0.00 -0.39 0.00 0.00 57.03 56.35 2jua h ASP 34 Cb 0.64 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.66 2jua h ASP 34 CO 0.01 0.00 -1.32 -0.74 -1.61 0.00 0.00 179.24 175.58 2jua h HIS 35 N 0.00 0.51 -0.75 0.28 2.76 -1.52 -2.73 115.15 113.70 2jua h HIS 35 Ca 0.63 -0.37 0.01 0.00 -2.20 0.00 0.00 60.37 58.43 2jua h HIS 35 Cb 2.64 -0.02 -0.04 0.00 1.55 0.00 0.00 27.41 31.55 2jua h HIS 35 CO 0.00 1.32 0.50 0.45 -1.30 0.00 0.00 177.93 178.90 2jua h HIS 36 N 0.08 0.93 0.25 5.26 3.86 0.20 -2.57 115.15 123.16 2jua h HIS 36 Ca -0.17 0.02 -0.01 0.00 -1.16 0.00 0.00 60.37 59.05 2jua h HIS 36 Cb 1.99 -0.31 0.00 0.00 1.06 0.00 0.00 27.41 30.15 2jua h HIS 36 CO 0.07 0.58 -0.12 -0.07 0.86 0.00 0.00 177.93 179.25 2jua h LEU 37 N 1.00 -0.29 -1.13 2.43 4.07 -1.42 -3.10 115.31 116.86 2jua h LEU 37 Ca 0.28 -0.06 0.40 0.00 0.08 0.00 0.00 57.88 58.58 2jua h LEU 37 Cb -0.09 0.07 -0.12 0.00 1.08 0.00 0.00 40.66 41.61 2jua h LEU 37 CO -0.06 0.19 0.72 0.00 -1.08 0.00 0.00 178.44 178.21 2jua n GLN 38 N -5.00 -0.03 -0.02 1.13 6.02 -1.03 0.46 117.38 118.90 2jua n GLN 38 Ca -0.05 1.06 -0.07 0.00 -0.01 0.00 0.00 57.00 57.93 2jua n GLN 38 Cb 0.17 -2.08 0.11 0.00 1.02 0.00 0.00 30.24 29.46 2jua n GLN 38 CO 0.00 0.00 0.00 -0.91 -1.01 0.00 0.00 177.06 175.14 2jua h ASN 39 N 0.00 0.63 0.00 1.08 2.35 -1.44 -2.92 115.58 115.29 2jua h ASN 39 Ca 0.74 -0.26 0.00 0.00 -0.55 0.00 0.00 56.30 56.23 2jua h ASN 39 Cb 2.35 -0.18 0.00 0.00 0.05 0.00 0.00 38.32 40.54 2jua h ASN 39 CO -0.41 0.93 -0.07 0.58 -1.65 0.00 0.00 177.43 176.81 2jua h VAL 40 N 0.51 0.00 -0.74 2.81 2.07 0.99 -3.22 116.25 118.67 2jua h VAL 40 Ca 0.05 -0.97 0.30 0.00 0.82 0.00 0.00 66.70 66.90 2jua h VAL 40 Cb 0.84 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 30.48 2jua h VAL 40 CO 0.07 0.00 0.34 -0.38 0.02 0.00 0.00 177.57 177.62 2jua n ILE 41 N -4.67 -0.31 0.03 4.57 5.41 0.73 0.44 119.36 125.56 2jua n ILE 41 Ca -0.01 1.53 -0.03 0.00 1.00 0.00 0.00 62.75 65.24 2jua n ILE 41 Cb 0.04 -2.44 0.20 0.00 -0.71 0.00 0.00 39.64 36.72 2jua n ILE 41 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 2jua h GLU 42 N 0.00 0.43 0.00 0.38 4.22 -1.61 -2.12 114.58 115.87 2jua h GLU 42 Ca 0.60 -0.18 -0.02 0.00 0.08 0.00 0.00 59.36 59.85 2jua h GLU 42 Cb 1.55 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.78 2jua h GLU 42 CO -0.59 0.69 -0.08 0.22 -2.18 0.00 0.00 179.01 177.07 2jua h ASP 43 N 0.37 0.00 0.00 1.04 1.82 0.90 -2.01 116.42 118.55 2jua h ASP 43 Ca 0.05 0.00 -0.00 0.00 -0.39 0.00 0.00 57.03 56.69 2jua h ASP 43 Cb 0.73 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.74 2jua h ASP 43 CO 0.06 0.08 -0.00 0.40 -1.61 0.00 0.00 179.24 178.17 2jua h ILE 44 N 0.00 1.68 -0.71 2.25 2.04 -0.94 -3.00 117.51 118.82 2jua h ILE 44 Ca -0.00 -2.11 0.21 0.00 1.00 0.00 0.00 64.86 63.96 2jua h ILE 44 Cb 0.17 3.10 -0.03 0.00 -0.74 0.00 0.00 36.82 39.32 2jua h ILE 44 CO 0.01 0.54 0.56 -0.74 0.00 0.00 0.00 178.15 178.53 2jua h HIS 45 N -0.92 0.00 0.00 1.37 2.76 -1.09 1.86 115.15 119.13 2jua h HIS 45 Ca -0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 2jua h HIS 45 Cb 0.89 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.85 2jua h HIS 45 CO 0.24 0.00 -0.11 -3.47 -1.30 0.00 0.00 177.93 173.29 2jua n ASP 46 N -4.11 0.31 0.22 3.26 -0.08 -0.79 -3.06 116.55 112.29 2jua n ASP 46 Ca 0.14 0.39 0.13 0.00 -1.51 0.00 0.00 54.79 53.94 2jua n ASP 46 Cb 0.83 -0.42 0.25 0.00 2.34 0.00 0.00 41.12 44.12 2jua n ASP 46 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 2jua h PHE 47 N 0.00 0.00 -0.00 -0.67 3.04 0.30 0.57 116.94 120.18 2jua h PHE 47 Ca 0.00 0.00 -0.14 0.00 3.98 0.00 0.00 57.97 61.81 2jua h PHE 47 Cb 0.57 0.00 0.01 0.00 2.56 0.00 0.00 35.95 39.09 2jua h PHE 47 CO 0.00 0.00 -0.56 0.52 -2.02 0.00 0.00 178.31 176.25 2jua h MET 48 N 0.00 0.38 0.04 1.11 0.00 -1.46 -3.34 114.93 111.66 2jua h MET 48 Ca 0.00 -0.41 -0.30 0.00 0.00 0.00 0.00 59.70 58.99 2jua h MET 48 Cb 0.92 0.12 -0.04 0.00 0.00 0.00 0.00 31.60 32.60 2jua h MET 48 CO 0.00 1.08 -1.71 -0.56 0.00 0.00 0.00 176.91 175.72 2jua h GLN 49 N -0.15 0.08 0.00 1.72 -0.00 -1.68 -3.30 115.11 111.79 2jua h GLN 49 Ca -0.07 -0.14 0.00 0.00 -0.00 0.00 0.00 58.65 58.44 2jua h GLN 49 Cb 1.28 0.05 0.00 0.00 -0.00 0.00 0.00 27.48 28.81 2jua h GLN 49 CO 0.11 0.73 0.07 0.41 -0.00 0.00 0.00 178.83 180.15 2jua n GLY 50 N 1.65 -0.09 4.69 0.06 0.00 0.20 -4.67 105.19 107.01 2jua n GLY 50 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.83 2jua n GLY 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 51 N -0.95 0.65 0.00 -0.02 0.00 -1.24 -3.42 105.19 100.21 2jua n GLY 51 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2jua n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 52 N 0.00 -1.77 3.07 -0.02 0.00 -1.26 -5.00 105.19 100.21 2jua n GLY 52 Ca 0.00 0.58 -0.43 0.00 0.00 0.00 0.00 46.02 46.17 2jua n GLY 52 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2jua n SER 53 N 0.00 5.22 0.01 1.61 7.64 -1.22 -4.76 113.62 122.12 2jua n SER 53 Ca 0.00 -3.09 0.01 0.00 1.01 0.00 0.00 58.87 56.80 2jua n SER 53 Cb 0.00 -1.49 0.03 0.00 -1.01 0.00 0.00 64.21 61.74 2jua n SER 53 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2jua n GLY 54 N 3.12 -0.37 0.08 0.23 0.00 -1.26 0.82 105.19 107.80 2jua n GLY 54 Ca 0.38 0.01 -0.05 0.00 0.00 0.00 0.00 46.02 46.36 2jua n GLY 54 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2jua h GLY 55 N 0.00 0.00 1.19 -0.02 0.00 -2.00 -3.21 103.07 99.02 2jua h GLY 55 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.11 2jua h GLY 55 CO 0.00 0.00 -0.76 1.70 0.00 0.00 0.00 176.54 177.48 2jua h LYS 56 N 0.00 0.80 0.63 4.80 3.64 0.01 -3.25 116.57 123.21 2jua h LYS 56 Ca -0.10 -0.64 -0.03 0.00 -1.27 0.00 0.00 60.65 58.61 2jua h LYS 56 Cb 1.75 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.70 2jua h LYS 56 CO 0.10 1.25 -0.35 1.25 -2.27 0.00 0.00 179.45 179.43 2jua h LEU 57 N 0.56 -0.86 -0.08 5.20 6.46 -1.62 0.45 115.31 125.41 2jua h LEU 57 Ca -0.05 0.04 0.00 0.00 -0.12 0.00 0.00 57.88 57.75 2jua h LEU 57 Cb 1.39 0.24 0.00 0.00 -0.73 0.00 0.00 40.66 41.55 2jua h LEU 57 CO 0.16 -0.56 0.44 0.00 -0.62 0.00 0.00 178.44 177.86 2jua n GLN 58 N -4.58 0.01 0.01 1.25 3.00 -1.21 0.15 117.38 116.00 2jua n GLN 58 Ca -0.11 0.21 -0.06 0.00 -0.01 0.00 0.00 57.00 57.03 2jua n GLN 58 Cb 0.37 -1.97 -0.04 0.00 0.00 0.00 0.00 30.24 28.59 2jua n GLN 58 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.06 178.55 2jua h GLU 59 N 0.00 -0.13 0.00 -1.09 4.81 -0.94 -3.24 114.58 113.99 2jua h GLU 59 Ca 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 2jua h GLU 59 Cb 0.88 0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.29 2jua h GLU 59 CO 0.00 0.15 0.00 0.00 -0.73 0.00 0.00 179.01 178.43 2jua h MET 60 N -1.00 0.00 -1.00 1.92 -0.00 -0.23 -2.97 114.93 111.64 2jua h MET 60 Ca -0.01 0.00 0.29 0.00 -0.00 0.00 0.00 59.70 59.98 2jua h MET 60 Cb 0.35 0.00 -0.14 0.00 -0.00 0.00 0.00 31.60 31.81 2jua h MET 60 CO 0.02 0.00 0.58 1.98 -0.00 0.00 0.00 176.91 179.49 2jua h MET 61 N 0.00 0.42 -0.45 -0.10 1.85 -1.19 1.69 114.93 117.15 2jua h MET 61 Ca 0.00 -0.03 -0.06 0.00 -0.61 0.00 0.00 59.70 59.00 2jua h MET 61 Cb 0.42 -0.09 -0.02 0.00 0.43 0.00 0.00 31.60 32.34 2jua h MET 61 CO 0.00 0.28 0.03 0.87 -0.40 0.00 0.00 176.91 177.69 2jua h LYS 62 N 0.43 0.72 0.00 0.39 1.57 -1.67 0.06 116.57 118.07 2jua h LYS 62 Ca 0.70 -0.17 -0.04 0.00 -1.87 0.00 0.00 60.65 59.26 2jua h LYS 62 Cb 1.49 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 33.71 2jua h LYS 62 CO -0.55 0.71 -0.17 0.93 -0.57 0.00 0.00 179.45 179.80 2jua h GLU 63 N 0.68 0.11 -0.91 3.15 4.39 0.19 -2.88 114.58 119.31 2jua h GLU 63 Ca 0.14 -0.12 0.16 0.00 0.34 0.00 0.00 59.36 59.88 2jua h GLU 63 Cb 0.38 0.04 -0.07 0.00 -0.10 0.00 0.00 28.75 28.99 2jua h GLU 63 CO 0.01 0.90 0.58 0.35 -1.16 0.00 0.00 179.01 179.70 2jua h PHE 64 N -0.63 0.79 0.00 4.33 3.04 0.83 0.89 116.94 126.18 2jua h PHE 64 Ca -0.02 0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.95 2jua h PHE 64 Cb 0.97 -0.25 0.00 0.00 2.56 0.00 0.00 35.95 39.23 2jua h PHE 64 CO 0.20 0.26 0.00 0.94 -2.02 0.00 0.00 178.31 177.69 2jua n GLN 65 N -4.57 0.14 0.06 1.11 -0.06 -0.01 -2.71 117.38 111.33 2jua n GLN 65 Ca 0.18 0.09 -0.21 0.00 -2.00 0.00 0.00 57.00 55.06 2jua n GLN 65 Cb 0.53 -1.50 -0.15 0.00 -4.06 0.00 0.00 30.24 25.06 2jua n GLN 65 CO 0.00 0.00 0.00 1.96 -0.20 0.00 0.00 177.06 178.82 2jua h GLN 66 N 0.00 0.34 -0.29 3.69 1.08 0.10 -3.20 115.11 116.83 2jua h GLN 66 Ca 0.00 -0.57 -0.13 0.00 -1.45 0.00 0.00 58.65 56.49 2jua h GLN 66 Cb 0.32 0.21 -0.00 0.00 -0.05 0.00 0.00 27.48 27.96 2jua h GLN 66 CO 0.00 1.24 -0.34 0.28 -0.95 0.00 0.00 178.83 179.05 2jua h VAL 67 N 0.09 1.30 -0.39 -0.54 2.07 -1.42 -1.41 116.25 115.94 2jua h VAL 67 Ca -0.33 -1.53 0.08 0.00 0.82 0.00 0.00 66.70 65.74 2jua h VAL 67 Cb 2.07 1.61 -0.08 0.00 -1.52 0.00 0.00 31.29 33.37 2jua h VAL 67 CO 0.16 0.49 -0.15 0.25 0.02 0.00 0.00 177.57 178.34 2jua h LEU 68 N 0.48 -0.52 -0.21 2.57 6.46 -1.64 0.14 115.31 122.60 2jua h LEU 68 Ca 0.04 0.14 0.00 0.00 -0.12 0.00 0.00 57.88 57.93 2jua h LEU 68 Cb 0.93 0.30 0.00 0.00 -0.73 0.00 0.00 40.66 41.16 2jua h LEU 68 CO 0.08 -0.18 0.00 -0.90 -0.62 0.00 0.00 178.44 176.82 2jua n ASP 69 N -5.34 0.75 -0.07 1.25 5.68 -1.19 -1.85 116.55 115.77 2jua n ASP 69 Ca 0.02 0.60 -0.14 0.00 -0.50 0.00 0.00 54.79 54.77 2jua n ASP 69 Cb 0.25 -0.79 -0.12 0.00 -1.14 0.00 0.00 41.12 39.32 2jua n ASP 69 CO 0.00 0.00 0.00 -0.08 -1.33 0.00 0.00 177.20 175.79 2jua h GLU 70 N 0.00 0.00 -0.05 0.11 4.22 0.34 -3.35 114.58 115.85 2jua h GLU 70 Ca 0.00 0.00 -0.25 0.00 0.08 0.00 0.00 59.36 59.19 2jua h GLU 70 Cb 0.62 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.88 2jua h GLU 70 CO 0.00 0.93 -0.95 0.82 -2.18 0.00 0.00 179.01 177.64 2jua h ILE 71 N -1.00 1.29 -1.72 2.32 2.04 -1.15 -3.04 117.51 116.25 2jua h ILE 71 Ca -0.03 -2.18 0.50 0.00 1.00 0.00 0.00 64.86 64.15 2jua h ILE 71 Cb 0.96 2.26 -0.07 0.00 -0.74 0.00 0.00 36.82 39.23 2jua h ILE 71 CO -0.02 0.68 1.32 0.50 0.00 0.00 0.00 178.15 180.63 2jua h LYS 72 N 0.42 0.00 0.01 2.37 1.63 -1.52 0.56 116.57 120.03 2jua h LYS 72 Ca -0.10 0.00 -0.10 0.00 -0.85 0.00 0.00 60.65 59.60 2jua h LYS 72 Cb 1.59 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 33.21 2jua h LYS 72 CO 0.19 0.00 -0.52 1.96 -3.45 0.00 0.00 179.45 177.62 2jua h GLN 73 N 0.00 0.02 -0.17 1.90 7.50 -1.66 -3.29 115.11 119.41 2jua h GLN 73 Ca 0.82 -0.03 0.05 0.00 0.50 0.00 0.00 58.65 59.99 2jua h GLN 73 Cb 3.46 0.01 -0.01 0.00 0.05 0.00 0.00 27.48 30.99 2jua h GLN 73 CO -0.01 1.01 0.71 1.96 -1.50 0.00 0.00 178.83 181.00 2jua h GLN 74 N -0.96 0.00 0.00 1.46 1.08 0.09 0.45 115.11 117.24 2jua h GLN 74 Ca -0.14 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.06 2jua h GLN 74 Cb 1.15 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.58 2jua h GLN 74 CO -0.07 0.00 0.00 1.28 -0.95 0.00 0.00 178.83 179.09 2jua n LEU 75 N -2.88 0.00 0.09 1.46 7.99 -0.91 -2.02 117.00 120.73 2jua n LEU 75 Ca 0.03 0.00 -0.12 0.00 -0.01 0.00 0.00 56.01 55.91 2jua n LEU 75 Cb 0.79 0.00 -0.08 0.00 -0.11 0.00 0.00 43.42 44.01 2jua n LEU 75 CO 0.11 0.00 0.10 -0.61 -1.51 0.00 0.00 177.39 175.49 2jua h GLN 76 N 0.00 0.24 0.00 3.23 4.15 -0.35 -3.44 115.11 118.94 2jua h GLN 76 Ca 0.00 -0.33 0.00 0.00 0.77 0.00 0.00 58.65 59.09 2jua h GLN 76 Cb 0.00 0.11 0.00 0.00 0.21 0.00 0.00 27.48 27.80 2jua h GLN 76 CO 0.00 1.10 0.00 0.41 -1.93 0.00 0.00 178.83 178.41 2jua n GLY 77 N 1.21 -0.67 1.06 2.39 0.00 -0.86 -4.86 105.19 103.46 2jua n GLY 77 Ca -0.06 -1.60 -0.02 0.00 0.00 0.00 0.00 46.02 44.34 2jua n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 78 N 4.84 2.21 1.45 -0.02 0.00 -1.26 -4.47 105.19 107.95 2jua n GLY 78 Ca 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2jua n GLY 78 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2jua n ASP 79 N 0.17 2.11 0.00 1.61 9.92 -1.26 -4.29 116.55 124.81 2jua n ASP 79 Ca 0.09 -1.39 0.00 0.00 -0.53 0.00 0.00 54.79 52.96 2jua n ASP 79 Cb 0.61 -0.42 0.00 0.00 -0.64 0.00 0.00 41.12 40.67 2jua n ASP 79 CO 0.00 0.00 0.00 -0.46 0.13 0.00 0.00 177.20 176.87 2jua n ASN 80 N 1.35 0.00 -0.03 -2.24 0.23 -1.26 0.14 115.26 113.45 2jua n ASN 80 Ca 0.00 0.10 -0.21 0.00 -0.53 0.00 0.00 54.58 53.94 2jua n ASN 80 Cb 0.24 -0.10 -0.13 0.00 -2.08 0.00 0.00 39.78 37.71 2jua n ASN 80 CO 0.00 0.00 0.00 -1.28 -0.93 0.00 0.00 177.26 175.05 2jua h SER 81 N 0.00 0.22 -0.70 0.53 0.87 -1.87 -3.32 113.55 109.29 2jua h SER 81 Ca 0.00 -0.78 0.07 0.00 -1.23 0.00 0.00 61.79 59.85 2jua h SER 81 Cb 0.13 -0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 61.98 2jua h SER 81 CO 0.00 1.52 0.46 -0.07 -0.53 0.00 0.00 176.83 178.21 2jua h LEU 82 N -0.57 0.62 -1.89 2.23 4.07 -0.55 0.23 115.31 119.45 2jua h LEU 82 Ca -0.29 0.00 0.41 0.00 0.08 0.00 0.00 57.88 58.08 2jua h LEU 82 Cb 1.55 -0.13 -0.06 0.00 1.08 0.00 0.00 40.66 43.11 2jua h LEU 82 CO -0.03 0.40 1.08 -0.74 -1.08 0.00 0.00 178.44 178.07 2jua h HIS 83 N 0.70 0.00 0.02 1.13 2.76 -1.61 3.95 115.15 122.10 2jua h HIS 83 Ca 0.30 0.00 -0.37 0.00 -2.20 0.00 0.00 60.37 58.10 2jua h HIS 83 Cb 0.29 0.00 -0.06 0.00 1.55 0.00 0.00 27.41 29.18 2jua h HIS 83 CO -0.00 0.00 -2.31 0.09 -1.30 0.00 0.00 177.93 174.41 2jua n ASN 84 N -3.94 1.30 -0.07 3.26 5.03 0.73 -3.66 115.26 117.90 2jua n ASN 84 Ca 0.31 0.00 -0.12 0.00 0.87 0.00 0.00 54.58 55.64 2jua n ASN 84 Cb 1.52 -0.01 -0.10 0.00 -1.02 0.00 0.00 39.78 40.17 2jua n ASN 84 CO 0.00 0.00 0.00 0.58 -1.83 0.00 0.00 177.26 176.01 2jua h VAL 85 N 0.01 1.31 -0.56 2.41 2.07 0.12 -3.18 116.25 118.43 2jua h VAL 85 Ca -0.52 -2.04 0.14 0.00 0.82 0.00 0.00 66.70 65.09 2jua h VAL 85 Cb 2.04 2.53 -0.03 0.00 -1.52 0.00 0.00 31.29 34.31 2jua h VAL 85 CO -0.01 0.44 0.39 -0.74 0.02 0.00 0.00 177.57 177.67 2jua h HIS 86 N -1.00 0.15 0.00 1.57 -0.00 0.70 0.67 115.15 117.25 2jua h HIS 86 Ca -0.04 0.00 -0.05 0.00 -0.00 0.00 0.00 60.37 60.28 2jua h HIS 86 Cb 0.84 -0.05 -0.01 0.00 -0.00 0.00 0.00 27.41 28.20 2jua h HIS 86 CO 0.19 0.06 -0.22 1.49 -0.00 0.00 0.00 177.93 179.45 2jua h GLU 87 N 0.14 0.00 0.00 5.26 4.81 -1.59 -2.98 114.58 120.22 2jua h GLU 87 Ca 0.27 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.50 2jua h GLU 87 Cb 0.88 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.26 2jua h GLU 87 CO -0.04 0.22 -0.00 -2.95 -0.73 0.00 0.00 179.01 175.51 2jua h ASN 88 N 0.00 -0.00 -0.99 1.04 -1.07 0.38 -2.93 115.58 112.01 2jua h ASN 88 Ca -0.00 -0.64 0.29 0.00 0.07 0.00 0.00 56.30 56.01 2jua h ASN 88 Cb 0.55 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 36.76 2jua h ASN 88 CO 0.03 0.64 0.83 0.40 0.07 0.00 0.00 177.43 179.40 2jua h ILE 89 N -0.65 0.31 0.28 6.14 1.08 -1.33 1.27 117.51 124.61 2jua h ILE 89 Ca -0.00 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.46 2jua h ILE 89 Cb 0.65 0.39 0.00 0.00 -3.07 0.00 0.00 36.82 34.79 2jua h ILE 89 CO 0.00 0.00 -0.13 0.50 -0.69 0.00 0.00 178.15 177.83 2jua h LYS 90 N 0.00 -0.36 -0.53 2.37 3.64 -1.48 -2.47 116.57 117.74 2jua h LYS 90 Ca 0.47 0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.79 2jua h LYS 90 Cb 2.13 0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 34.01 2jua h LYS 90 CO -0.00 -0.07 -0.01 0.93 -2.27 0.00 0.00 179.45 178.02 2jua h GLU 91 N -1.00 0.94 -0.15 1.90 5.08 -0.81 -1.78 114.58 118.76 2jua h GLU 91 Ca -0.04 -0.31 0.04 0.00 -1.00 0.00 0.00 59.36 58.06 2jua h GLU 91 Cb 0.45 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 2jua h GLU 91 CO 0.06 0.96 0.22 0.82 -1.00 0.00 0.00 179.01 180.08 2jua h ILE 92 N 0.82 0.31 0.33 3.13 1.08 0.14 -1.34 117.51 121.98 2jua h ILE 92 Ca 0.15 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.60 2jua h ILE 92 Cb 0.55 0.81 0.00 0.00 -3.07 0.00 0.00 36.82 35.11 2jua h ILE 92 CO 0.03 0.00 -0.16 0.15 -0.69 0.00 0.00 178.15 177.48 2jua h PHE 93 N 0.00 -0.41 0.00 1.37 3.04 -0.82 -2.82 116.94 117.30 2jua h PHE 93 Ca 0.07 -0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.01 2jua h PHE 93 Cb 0.51 0.14 0.00 0.00 2.56 0.00 0.00 35.95 39.16 2jua h PHE 93 CO 0.00 -0.26 0.00 1.58 -2.02 0.00 0.00 178.31 177.61 2jua n HIS 94 N -4.23 0.00 -0.01 0.41 -0.00 -0.91 -1.02 115.22 109.46 2jua n HIS 94 Ca -0.06 0.00 -0.09 0.00 0.46 0.00 0.00 57.72 58.03 2jua n HIS 94 Cb 0.18 0.00 -0.14 0.00 -0.12 0.00 0.00 29.99 29.91 2jua n HIS 94 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2jua h HIS 95 N 0.00 0.04 0.00 1.57 3.86 -1.01 -3.28 115.15 116.33 2jua h HIS 95 Ca 0.00 -0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.17 2jua h HIS 95 Cb 0.00 -0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.47 2jua h HIS 95 CO 0.00 1.06 -0.13 1.25 0.86 0.00 0.00 177.93 180.97 2jua h LEU 96 N 0.01 0.00 0.00 2.43 6.46 -0.97 -3.16 115.31 120.07 2jua h LEU 96 Ca -0.28 -0.41 0.00 0.00 -0.12 0.00 0.00 57.88 57.08 2jua h LEU 96 Cb 2.00 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 41.93 2jua h LEU 96 CO 0.08 0.78 0.18 -0.62 -0.62 0.00 0.00 178.44 178.24 2jua n GLU 97 N -4.68 0.00 -0.05 1.25 1.02 -1.14 0.04 120.64 117.08 2jua n GLU 97 Ca -0.07 0.23 -0.21 0.00 -0.02 0.00 0.00 57.16 57.09 2jua n GLU 97 Cb 0.25 -1.68 -0.13 0.00 -0.02 0.00 0.00 31.44 29.86 2jua n GLU 97 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 2jua h GLU 98 N 0.00 0.12 0.00 3.49 5.08 -1.61 -0.76 114.58 120.89 2jua h GLU 98 Ca 0.00 -0.20 0.00 0.00 -1.00 0.00 0.00 59.36 58.16 2jua h GLU 98 Cb 0.37 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.69 2jua h GLU 98 CO 0.00 1.09 0.00 1.28 -1.00 0.00 0.00 179.01 180.38 2jua n LEU 99 N -4.10 0.00 -0.03 1.33 4.77 0.11 -1.79 117.00 117.28 2jua n LEU 99 Ca -0.30 0.31 -0.03 0.00 -0.03 0.00 0.00 56.01 55.97 2jua n LEU 99 Cb 0.81 -0.31 -0.04 0.00 -2.33 0.00 0.00 43.42 41.55 2jua n LEU 99 CO 0.30 -0.29 -0.67 1.33 -1.33 0.00 0.00 177.39 176.72 2jua n VAL 100 N -1.31 0.34 0.20 4.08 0.24 -1.12 -4.52 118.33 116.24 2jua n VAL 100 Ca 0.01 -0.19 0.05 0.00 -2.04 0.00 0.00 64.34 62.18 2jua n VAL 100 Cb 0.02 -0.83 0.28 0.00 -1.47 0.00 0.00 33.84 31.84 2jua n VAL 100 CO 0.00 0.00 0.00 -0.74 -2.14 0.00 0.00 176.83 173.95 2jua h HIS 101 N 0.00 0.00 -0.01 6.34 -0.00 -0.32 -3.48 115.15 117.69 2jua h HIS 101 Ca -0.14 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.23 2jua h HIS 101 Cb 1.28 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.69 2jua h HIS 101 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 177.93 178.47