#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f68 s ASP 731 N 0.00 -0.26 0.09 1.61 -4.77 -1.26 -5.07 116.67 107.00 1f68 s ASP 731 Ca 0.00 -0.44 -0.24 0.00 -3.30 0.00 0.00 52.55 48.57 1f68 s ASP 731 Cb 0.00 0.56 -0.15 0.00 -1.09 0.00 0.00 42.92 42.24 1f68 s ASP 731 CO 0.00 -1.02 1.73 1.56 0.70 0.00 0.00 175.17 178.15 1f68 h GLN 732 N 2.22 -0.05 0.23 2.11 7.50 -2.05 0.35 115.11 125.42 1f68 h GLN 732 Ca -0.30 0.00 0.01 0.00 0.50 0.00 0.00 58.65 58.86 1f68 h GLN 732 Cb 1.26 0.01 -0.03 0.00 0.05 0.00 0.00 27.48 28.78 1f68 h GLN 732 CO 0.39 -0.04 -0.30 1.25 -1.50 0.00 0.00 178.83 178.63 1f68 h LEU 733 N -0.06 -0.83 -0.61 1.46 5.85 -1.98 0.13 115.31 119.28 1f68 h LEU 733 Ca -0.01 0.08 0.09 0.00 0.84 0.00 0.00 57.88 58.89 1f68 h LEU 733 Cb 0.04 0.30 -0.07 0.00 0.37 0.00 0.00 40.66 41.30 1f68 h LEU 733 CO 0.01 -0.41 0.23 0.22 -0.34 0.00 0.00 178.44 178.15 1f68 h TYR 734 N -0.58 0.40 -0.88 1.25 5.03 -1.88 0.22 116.97 120.52 1f68 h TYR 734 Ca 0.00 0.03 0.06 0.00 2.58 0.00 0.00 58.73 61.41 1f68 h TYR 734 Cb 0.56 -0.09 -0.06 0.00 1.55 0.00 0.00 36.73 38.70 1f68 h TYR 734 CO -0.22 0.10 0.55 1.15 -1.32 0.00 0.00 178.16 178.43 1f68 h THR 735 N 0.41 1.05 -0.30 1.81 2.02 -0.38 0.23 112.91 117.74 1f68 h THR 735 Ca 0.30 -0.35 -0.00 0.00 0.77 0.00 0.00 66.41 67.13 1f68 h THR 735 Cb 0.37 -0.05 -0.01 0.00 -1.74 0.00 0.00 68.15 66.72 1f68 h THR 735 CO -0.30 0.18 0.17 0.74 0.37 0.00 0.00 175.52 176.69 1f68 h THR 736 N 1.01 1.12 -0.97 3.16 2.02 0.14 -0.61 112.91 118.78 1f68 h THR 736 Ca 0.38 -0.30 0.02 0.00 0.77 0.00 0.00 66.41 67.29 1f68 h THR 736 Cb 0.17 0.77 -0.05 0.00 -1.74 0.00 0.00 68.15 67.29 1f68 h THR 736 CO -0.17 0.12 0.64 -0.07 0.37 0.00 0.00 175.52 176.40 1f68 h LEU 737 N 0.38 1.08 0.13 2.58 3.38 0.37 0.21 115.31 123.43 1f68 h LEU 737 Ca 0.11 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 1f68 h LEU 737 Cb 0.04 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.53 1f68 h LEU 737 CO -0.02 0.76 -0.06 0.50 0.09 0.00 0.00 178.44 179.70 1f68 h LYS 738 N 1.26 -0.17 -0.61 1.13 1.63 -0.27 0.12 116.57 119.66 1f68 h LYS 738 Ca 0.37 0.01 0.00 0.00 -0.85 0.00 0.00 60.65 60.18 1f68 h LYS 738 Cb -0.06 0.04 -0.03 0.00 -0.60 0.00 0.00 32.23 31.58 1f68 h LYS 738 CO -0.10 -0.04 0.38 -0.91 -3.45 0.00 0.00 179.45 175.33 1f68 h ASN 739 N -0.27 0.72 0.28 4.20 2.35 -0.64 0.12 115.58 122.35 1f68 h ASN 739 Ca -0.02 -0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.69 1f68 h ASN 739 Cb 0.21 -0.18 -0.03 0.00 0.05 0.00 0.00 38.32 38.37 1f68 h ASN 739 CO 0.03 0.55 -0.41 0.25 -1.65 0.00 0.00 177.43 176.20 1f68 h LEU 740 N 0.82 -1.17 -0.40 1.61 5.85 -0.49 -0.22 115.31 121.31 1f68 h LEU 740 Ca 0.22 0.11 0.06 0.00 0.84 0.00 0.00 57.88 59.11 1f68 h LEU 740 Cb -0.05 0.41 -0.05 0.00 0.37 0.00 0.00 40.66 41.35 1f68 h LEU 740 CO -0.04 -0.53 0.11 0.25 -0.34 0.00 0.00 178.44 177.88 1f68 h LEU 741 N -0.76 0.07 -0.14 2.25 5.85 -0.49 0.20 115.31 122.29 1f68 h LEU 741 Ca -0.01 0.06 0.04 0.00 0.84 0.00 0.00 57.88 58.81 1f68 h LEU 741 Cb 0.72 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.77 1f68 h LEU 741 CO -0.14 0.07 -0.13 0.00 -0.34 0.00 0.00 178.44 177.90 1f68 h ALA 742 N 1.28 -0.03 -0.23 1.25 0.00 -0.55 0.14 119.26 121.12 1f68 h ALA 742 Ca 0.19 0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.16 1f68 h ALA 742 Cb 0.20 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 1f68 h ALA 742 CO -0.22 -0.58 0.14 1.96 0.00 0.00 0.00 179.25 180.55 1f68 h GLN 743 N -0.15 0.27 -0.33 0.00 4.20 -0.59 0.15 115.11 118.68 1f68 h GLN 743 Ca 0.09 -0.02 0.07 0.00 0.06 0.00 0.00 58.65 58.85 1f68 h GLN 743 Cb 0.29 -0.06 -0.06 0.00 0.30 0.00 0.00 27.48 27.94 1f68 h GLN 743 CO -0.23 0.18 -0.10 0.82 -0.67 0.00 0.00 178.83 178.83 1f68 h ILE 744 N 0.28 0.64 -0.58 2.54 2.04 -0.52 0.10 117.51 122.01 1f68 h ILE 744 Ca 0.09 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.89 1f68 h ILE 744 Cb -0.01 0.64 -0.03 0.00 -0.74 0.00 0.00 36.82 36.68 1f68 h ILE 744 CO -0.04 0.00 0.11 0.11 0.00 0.00 0.00 178.15 178.33 1f68 h LYS 745 N -0.03 0.92 -0.66 2.37 1.57 -0.36 -2.87 116.57 117.52 1f68 h LYS 745 Ca 0.16 -0.22 -0.07 0.00 -1.87 0.00 0.00 60.65 58.66 1f68 h LYS 745 Cb 0.27 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.43 1f68 h LYS 745 CO -0.35 0.85 0.15 0.77 -0.57 0.00 0.00 179.45 180.30 1f68 h SER 746 N 0.88 1.01 -1.76 0.86 0.02 0.02 -3.43 113.55 111.15 1f68 h SER 746 Ca 0.18 -0.24 -0.64 0.00 -0.84 0.00 0.00 61.79 60.26 1f68 h SER 746 Cb 0.37 -0.27 0.01 0.00 0.14 0.00 0.00 62.40 62.65 1f68 h SER 746 CO 0.01 0.98 1.21 1.57 -1.14 0.00 0.00 176.83 179.46 1f68 n HIS 747 N -4.28 2.09 -0.33 3.45 -0.00 0.29 -4.85 115.22 111.59 1f68 n HIS 747 Ca 0.04 0.09 0.16 0.00 -0.00 0.00 0.00 57.72 58.02 1f68 n HIS 747 Cb 0.26 -2.62 0.33 0.00 -0.00 0.00 0.00 29.99 27.95 1f68 n HIS 747 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 1f68 h PRO 748 N 10.55 0.05 -0.15 1.57 0.11 -1.86 0.14 132.00 142.41 1f68 h PRO 748 Ca -0.42 -0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.73 1f68 h PRO 748 Cb 1.28 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 32.38 1f68 h PRO 748 CO 0.97 0.03 0.64 0.77 -0.21 0.00 0.00 178.00 180.20 1f68 h SER 749 N 0.05 0.00 -0.51 -2.05 0.02 -1.88 0.32 113.55 109.49 1f68 h SER 749 Ca 0.62 0.00 0.11 0.00 -0.84 0.00 0.00 61.79 61.68 1f68 h SER 749 Cb 1.34 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.85 1f68 h SER 749 CO -0.84 0.00 0.35 0.00 -1.14 0.00 0.00 176.83 175.20 1f68 h ALA 750 N 0.86 2.18 -0.89 3.77 0.00 -1.18 -3.37 119.26 120.63 1f68 h ALA 750 Ca 0.07 -0.01 0.19 0.00 0.00 0.00 0.00 54.91 55.15 1f68 h ALA 750 Cb 1.35 -0.03 -0.17 0.00 0.00 0.00 0.00 17.79 18.93 1f68 h ALA 750 CO -0.00 -0.30 -0.19 -2.67 0.00 0.00 0.00 179.25 176.09 1f68 n TRP 751 N -4.45 0.35 0.24 0.00 4.27 0.10 -0.56 117.44 117.39 1f68 n TRP 751 Ca 0.08 1.08 0.11 0.00 -3.89 0.00 0.00 57.50 54.89 1f68 n TRP 751 Cb 0.42 -1.04 0.54 0.00 -1.36 0.00 0.00 31.31 29.88 1f68 n TRP 751 CO 0.00 0.00 0.00 -1.35 -2.29 0.00 0.00 177.69 174.05 1f68 h PRO 752 N 0.00 0.00 -0.53 -2.67 0.11 -1.86 -3.20 132.00 123.85 1f68 h PRO 752 Ca 0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.55 1f68 h PRO 752 Cb 0.71 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.82 1f68 h PRO 752 CO -0.91 0.18 0.00 1.19 -0.21 0.00 0.00 178.00 178.26 1f68 n PHE 753 N -3.41 0.70 -0.29 0.65 3.72 0.27 -4.56 117.46 114.55 1f68 n PHE 753 Ca -0.00 -0.50 -0.04 0.00 -0.05 0.00 0.00 57.45 56.85 1f68 n PHE 753 Cb 0.38 -0.02 0.07 0.00 -0.94 0.00 0.00 39.48 38.97 1f68 n PHE 753 CO 0.00 0.00 0.00 0.52 -0.05 0.00 0.00 176.76 177.23 1f68 h MET 754 N 3.07 1.08 -5.01 -1.08 2.86 -1.53 0.00 114.93 114.32 1f68 h MET 754 Ca 0.00 -0.09 -0.33 0.00 -2.06 0.00 0.00 59.70 57.23 1f68 h MET 754 Cb 0.85 -0.23 -0.17 0.00 0.06 0.00 0.00 31.60 32.11 1f68 h MET 754 CO 0.00 0.74 -0.73 -1.21 1.06 0.00 0.00 176.91 176.77 1f68 s GLU 755 N -6.03 0.90 0.68 1.72 2.02 -1.26 -2.11 118.70 114.62 1f68 s GLU 755 Ca -0.13 -1.23 -0.13 0.00 0.02 0.00 0.00 54.97 53.51 1f68 s GLU 755 Cb 0.16 -0.57 0.00 0.00 0.10 0.00 0.00 34.13 33.82 1f68 s GLU 755 CO 0.80 0.08 1.07 -1.25 0.02 0.00 0.00 175.26 175.98 1f68 s PRO 756 N -3.00 2.88 -0.03 0.39 0.04 -1.26 -4.93 135.00 129.09 1f68 s PRO 756 Ca 0.08 1.13 -0.30 0.00 0.04 0.00 0.00 61.00 61.96 1f68 s PRO 756 Cb -0.02 -1.98 -0.07 0.00 0.04 0.00 0.00 34.50 32.48 1f68 s PRO 756 CO 0.00 -1.16 1.76 0.08 0.04 0.00 0.00 177.00 177.72 1f68 s VAL 757 N -2.75 3.41 0.50 -0.36 1.01 -1.26 -4.94 120.40 116.01 1f68 s VAL 757 Ca 0.62 0.49 -0.17 0.00 0.00 0.00 0.00 61.98 62.91 1f68 s VAL 757 Cb -0.16 -3.32 -0.08 0.00 0.00 0.00 0.00 36.38 32.82 1f68 s VAL 757 CO 0.48 -0.05 0.98 -0.54 0.00 0.00 0.00 175.10 175.98 1f68 s LYS 758 N 4.20 3.96 0.46 2.72 1.02 -1.26 -4.75 119.74 126.09 1f68 s LYS 758 Ca 0.78 1.00 0.16 0.00 0.02 0.00 0.00 55.97 57.94 1f68 s LYS 758 Cb -0.36 -2.14 1.12 0.00 -0.52 0.00 0.00 37.83 35.93 1f68 s LYS 758 CO 0.33 -0.26 1.99 0.87 -0.92 0.00 0.00 175.35 177.36 1f68 h LYS 759 N 1.07 0.29 -0.81 1.68 1.57 -1.92 0.15 116.57 118.60 1f68 h LYS 759 Ca -0.47 -0.02 0.18 0.00 -1.87 0.00 0.00 60.65 58.47 1f68 h LYS 759 Cb 1.19 -0.07 -0.05 0.00 0.08 0.00 0.00 32.23 33.38 1f68 h LYS 759 CO 0.61 0.19 0.55 0.66 -0.57 0.00 0.00 179.45 180.89 1f68 h SER 760 N 0.30 0.35 0.00 0.86 4.64 -2.00 -3.12 113.55 114.59 1f68 h SER 760 Ca 0.26 0.03 -0.38 0.00 -0.47 0.00 0.00 61.79 61.23 1f68 h SER 760 Cb 0.63 -0.04 -0.06 0.00 -0.31 0.00 0.00 62.40 62.62 1f68 h SER 760 CO -0.06 0.16 -2.14 -0.62 -0.87 0.00 0.00 176.83 173.30 1f68 n GLU 761 N -4.47 0.58 -3.31 4.77 4.71 0.30 -4.93 120.64 118.28 1f68 n GLU 761 Ca 0.16 0.32 -0.22 0.00 -0.01 0.00 0.00 57.16 57.41 1f68 n GLU 761 Cb 0.63 -1.54 -0.08 0.00 -1.01 0.00 0.00 31.44 29.44 1f68 n GLU 761 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1f68 s ALA 762 N -2.52 0.49 0.26 0.62 0.00 0.10 -4.98 121.76 115.73 1f68 s ALA 762 Ca -0.36 -1.79 -0.02 0.00 0.00 0.00 0.00 51.96 49.79 1f68 s ALA 762 Cb 0.12 -1.83 0.53 0.00 0.00 0.00 0.00 23.12 21.94 1f68 s ALA 762 CO 0.50 -2.07 1.70 -1.35 0.00 0.00 0.00 175.76 174.54 1f68 h PRO 763 N 6.07 0.35 -1.30 0.00 0.11 -1.75 -0.16 132.00 135.31 1f68 h PRO 763 Ca 0.16 -0.02 0.38 0.00 0.11 0.00 0.00 66.00 66.63 1f68 h PRO 763 Cb 0.98 -0.08 -0.07 0.00 0.11 0.00 0.00 31.00 31.94 1f68 h PRO 763 CO 0.27 0.23 0.92 0.38 -0.21 0.00 0.00 178.00 179.58 1f68 h ASP 764 N 0.36 0.09 -0.84 -2.05 2.03 -1.93 -0.36 116.42 113.71 1f68 h ASP 764 Ca 0.45 0.03 0.17 0.00 -0.73 0.00 0.00 57.03 56.95 1f68 h ASP 764 Cb 0.78 0.01 -0.11 0.00 -0.83 0.00 0.00 39.33 39.19 1f68 h ASP 764 CO -0.49 -0.00 0.38 0.22 -1.03 0.00 0.00 179.24 178.32 1f68 h TYR 765 N 0.07 0.65 0.00 4.15 3.20 -1.35 0.11 116.97 123.80 1f68 h TYR 765 Ca 0.65 0.04 0.00 0.00 3.14 0.00 0.00 58.73 62.56 1f68 h TYR 765 Cb 2.42 -0.16 0.00 0.00 1.54 0.00 0.00 36.73 40.53 1f68 h TYR 765 CO -0.00 0.06 0.00 1.88 -1.64 0.00 0.00 178.16 178.46 1f68 h TYR 766 N 0.49 0.00 0.09 -3.82 -1.99 -1.24 0.24 116.97 110.74 1f68 h TYR 766 Ca 0.49 0.00 -0.12 0.00 2.00 0.00 0.00 58.73 61.10 1f68 h TYR 766 Cb 0.80 0.00 0.01 0.00 2.00 0.00 0.00 36.73 39.54 1f68 h TYR 766 CO -0.13 0.00 -0.51 0.93 -0.00 0.00 0.00 178.16 178.45 1f68 h GLU 767 N 0.00 0.19 0.01 4.88 5.08 -1.03 -3.33 114.58 120.38 1f68 h GLU 767 Ca 0.00 -0.32 -0.09 0.00 -1.00 0.00 0.00 59.36 57.95 1f68 h GLU 767 Cb 0.80 0.12 0.01 0.00 0.50 0.00 0.00 28.75 30.18 1f68 h GLU 767 CO 0.00 1.15 -0.37 0.28 -1.00 0.00 0.00 179.01 179.07 1f68 h VAL 768 N -0.60 1.53 -3.62 3.13 2.07 -0.81 -3.37 116.25 114.58 1f68 h VAL 768 Ca -0.09 -2.06 -0.79 0.00 0.82 0.00 0.00 66.70 64.58 1f68 h VAL 768 Cb 1.39 2.81 -0.28 0.00 -1.52 0.00 0.00 31.29 33.69 1f68 h VAL 768 CO 0.10 0.57 0.33 -0.63 0.02 0.00 0.00 177.57 177.96 1f68 s ILE 769 N -3.02 5.82 0.40 4.57 -1.09 0.83 -4.88 121.20 123.82 1f68 s ILE 769 Ca -0.15 -3.21 0.14 0.00 -2.23 0.00 0.00 60.65 55.20 1f68 s ILE 769 Cb 0.01 -4.52 0.36 0.00 -1.58 0.00 0.00 42.46 36.73 1f68 s ILE 769 CO 0.77 -1.14 1.86 0.03 -1.23 0.00 0.00 174.94 175.23 1f68 h ARG 770 N 6.91 0.49 -3.70 2.79 -0.00 -1.73 -3.29 114.38 115.85 1f68 h ARG 770 Ca 0.16 -0.03 -0.77 0.00 -0.50 0.00 0.00 59.98 58.84 1f68 h ARG 770 Cb 0.91 -0.11 -0.29 0.00 0.00 0.00 0.00 29.97 30.48 1f68 h ARG 770 CO 0.94 0.32 0.05 -0.06 0.00 0.00 0.00 179.97 181.22 1f68 s PHE 771 N -5.52 3.78 -0.89 3.04 0.08 -1.26 -4.98 117.98 112.22 1f68 s PHE 771 Ca -0.09 -2.32 -0.15 0.00 0.12 0.00 0.00 56.93 54.49 1f68 s PHE 771 Cb 0.22 -3.66 -0.10 0.00 -0.57 0.00 0.00 43.02 38.91 1f68 s PHE 771 CO 0.78 -0.94 2.04 -0.35 -0.10 0.00 0.00 175.22 176.66 1f68 n PRO 772 N 3.56 1.87 -3.50 0.24 -0.04 -1.24 -4.84 135.00 131.05 1f68 n PRO 772 Ca 0.15 -1.77 -0.40 0.00 -0.04 0.00 0.00 63.50 61.44 1f68 n PRO 772 Cb 0.43 -2.77 -0.10 0.00 -0.04 0.00 0.00 33.50 31.02 1f68 n PRO 772 CO 0.00 0.00 0.00 -1.50 -0.04 0.00 0.00 175.50 173.96 1f68 s ILE 773 N 4.22 5.25 0.06 0.52 -1.16 -1.26 -4.75 121.20 124.08 1f68 s ILE 773 Ca 0.50 -0.10 0.01 0.00 -0.51 0.00 0.00 60.65 60.55 1f68 s ILE 773 Cb 0.13 -3.73 -0.00 0.00 0.61 0.00 0.00 42.46 39.47 1f68 s ILE 773 CO 0.04 -0.01 0.07 -0.90 -2.81 0.00 0.00 174.94 171.33 1f68 n ASP 774 N 5.18 -0.18 0.12 4.50 5.75 -1.26 -4.32 116.55 126.35 1f68 n ASP 774 Ca -0.12 -1.37 0.02 0.00 -0.01 0.00 0.00 54.79 53.31 1f68 n ASP 774 Cb 0.50 0.36 0.35 0.00 -1.03 0.00 0.00 41.12 41.31 1f68 n ASP 774 CO 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 177.20 177.02 1f68 h LEU 775 N 0.00 0.20 0.04 -2.12 3.38 -1.18 0.72 115.31 116.35 1f68 h LEU 775 Ca -0.04 -0.05 0.02 0.00 0.09 0.00 0.00 57.88 57.89 1f68 h LEU 775 Cb 0.21 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.88 1f68 h LEU 775 CO 0.06 0.43 -0.17 0.50 0.09 0.00 0.00 178.44 179.35 1f68 h LYS 776 N 0.19 -0.29 -0.22 1.13 3.64 -1.58 0.44 116.57 119.89 1f68 h LYS 776 Ca 0.03 0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.46 1f68 h LYS 776 Cb 0.49 0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.35 1f68 h LYS 776 CO 0.03 -0.19 0.07 1.15 -2.27 0.00 0.00 179.45 178.24 1f68 h THR 777 N -0.30 0.94 -0.42 1.00 2.02 -1.52 0.36 112.91 114.99 1f68 h THR 777 Ca 0.04 -0.06 0.09 0.00 0.77 0.00 0.00 66.41 67.25 1f68 h THR 777 Cb 0.34 0.75 -0.09 0.00 -1.74 0.00 0.00 68.15 67.42 1f68 h THR 777 CO -0.13 0.03 -0.16 0.24 0.37 0.00 0.00 175.52 175.87 1f68 h MET 778 N 0.17 -0.07 0.38 6.66 2.86 -0.72 0.11 114.93 124.32 1f68 h MET 778 Ca 0.10 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.73 1f68 h MET 778 Cb 0.07 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 31.73 1f68 h MET 778 CO -0.11 -0.04 -0.33 1.15 1.06 0.00 0.00 176.91 178.64 1f68 h THR 779 N -0.07 0.31 -0.38 2.22 2.02 -0.05 0.64 112.91 117.60 1f68 h THR 779 Ca 0.21 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.42 1f68 h THR 779 Cb 0.38 0.31 -0.03 0.00 -1.74 0.00 0.00 68.15 67.07 1f68 h THR 779 CO -0.47 0.00 0.17 -0.33 0.37 0.00 0.00 175.52 175.26 1f68 h GLU 780 N -0.73 0.34 -0.18 6.66 4.39 -0.55 0.91 114.58 125.43 1f68 h GLU 780 Ca -0.03 -0.02 0.03 0.00 0.34 0.00 0.00 59.36 59.68 1f68 h GLU 780 Cb 0.64 -0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 29.19 1f68 h GLU 780 CO -0.04 0.23 0.02 0.00 -1.16 0.00 0.00 179.01 178.06 1f68 h ARG 781 N 0.35 0.08 -0.23 2.33 2.47 -0.66 0.17 114.38 118.89 1f68 h ARG 781 Ca 0.16 -0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.88 1f68 h ARG 781 Cb 0.10 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.39 1f68 h ARG 781 CO -0.13 0.05 0.13 1.25 0.56 0.00 0.00 179.97 181.83 1f68 h LEU 782 N 0.08 0.28 -1.47 3.04 5.85 -0.45 -0.15 115.31 122.50 1f68 h LEU 782 Ca 0.08 -0.06 0.10 0.00 0.84 0.00 0.00 57.88 58.84 1f68 h LEU 782 Cb 0.09 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 41.00 1f68 h LEU 782 CO -0.12 0.26 0.48 0.03 -0.34 0.00 0.00 178.44 178.75 1f68 h ARG 783 N 0.27 0.57 -0.89 1.25 2.47 -0.48 0.18 114.38 117.76 1f68 h ARG 783 Ca 0.08 -0.03 0.00 0.00 -1.26 0.00 0.00 59.98 58.77 1f68 h ARG 783 Cb 0.04 -0.13 0.00 0.00 -1.65 0.00 0.00 29.97 28.23 1f68 h ARG 783 CO -0.01 0.38 0.00 0.43 0.56 0.00 0.00 179.97 181.33 1f68 n SER 784 N -4.49 0.89 -2.50 7.04 7.64 0.56 -4.85 113.62 117.91 1f68 n SER 784 Ca 0.12 -1.94 -0.19 0.00 1.01 0.00 0.00 58.87 57.87 1f68 n SER 784 Cb 0.36 -0.44 -0.00 0.00 -1.01 0.00 0.00 64.21 63.11 1f68 n SER 784 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1f68 n ARG 785 N -0.03 -2.20 -1.92 1.43 5.12 0.63 -5.00 116.66 114.69 1f68 n ARG 785 Ca 0.00 0.90 -0.30 0.00 -1.93 0.00 0.00 57.85 56.52 1f68 n ARG 785 Cb 0.22 -5.57 0.21 0.00 -1.16 0.00 0.00 32.46 26.16 1f68 n ARG 785 CO 0.00 0.00 0.00 -0.47 -1.93 0.00 0.00 177.63 175.23 1f68 s TYR 786 N -2.96 1.27 -1.02 -1.55 5.04 -0.15 -4.50 117.35 113.48 1f68 s TYR 786 Ca 0.04 0.23 -0.03 0.00 -2.44 0.00 0.00 57.07 54.87 1f68 s TYR 786 Cb -0.02 -4.24 0.00 0.00 0.35 0.00 0.00 41.96 38.05 1f68 s TYR 786 CO 0.05 -2.87 0.38 0.66 -1.34 0.00 0.00 175.55 172.43 1f68 n TYR 787 N -3.89 -1.25 -0.34 4.97 4.01 -1.26 -4.63 117.16 114.76 1f68 n TYR 787 Ca 0.17 0.33 0.07 0.00 -0.16 0.00 0.00 57.90 58.30 1f68 n TYR 787 Cb 0.59 -3.27 0.26 0.00 -0.31 0.00 0.00 39.34 36.61 1f68 n TYR 787 CO 0.00 0.00 0.00 -0.39 -0.46 0.00 0.00 176.86 176.01 1f68 h VAL 788 N -0.87 0.95 -3.74 -0.72 -1.51 -2.00 -3.34 116.25 105.02 1f68 h VAL 788 Ca -0.35 -0.33 -0.65 0.00 -1.23 0.00 0.00 66.70 64.14 1f68 h VAL 788 Cb 1.24 -0.11 -0.20 0.00 -2.13 0.00 0.00 31.29 30.09 1f68 h VAL 788 CO 0.37 0.18 -0.57 0.42 -1.23 0.00 0.00 177.57 176.74 1f68 s THR 789 N -5.91 4.75 0.50 7.19 -4.23 -1.26 -4.96 115.64 111.72 1f68 s THR 789 Ca -0.12 -0.10 0.30 0.00 -1.18 0.00 0.00 61.69 60.60 1f68 s THR 789 Cb 0.22 -3.29 0.49 0.00 1.34 0.00 0.00 72.50 71.26 1f68 s THR 789 CO 0.80 0.24 1.81 -0.09 -0.54 0.00 0.00 174.62 176.85 1f68 h ARG 790 N 8.32 0.12 -1.01 3.99 1.12 -2.00 0.11 114.38 125.02 1f68 h ARG 790 Ca -0.36 -0.01 0.24 0.00 -1.11 0.00 0.00 59.98 58.74 1f68 h ARG 790 Cb 1.17 -0.03 -0.11 0.00 -0.01 0.00 0.00 29.97 31.00 1f68 h ARG 790 CO 0.58 0.08 0.62 0.87 -3.11 0.00 0.00 179.97 179.01 1f68 h LYS 791 N 0.13 0.55 -0.64 0.20 1.79 -1.94 0.24 116.57 116.90 1f68 h LYS 791 Ca 0.55 -0.03 -0.04 0.00 -2.18 0.00 0.00 60.65 58.95 1f68 h LYS 791 Cb 1.92 -0.12 -0.03 0.00 -1.58 0.00 0.00 32.23 32.42 1f68 h LYS 791 CO -0.10 0.36 0.24 -0.07 -1.08 0.00 0.00 179.45 178.80 1f68 h LEU 792 N 0.57 0.87 -0.07 2.94 3.38 -1.32 0.12 115.31 121.80 1f68 h LEU 792 Ca 0.61 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 58.45 1f68 h LEU 792 Cb 1.23 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 41.75 1f68 h LEU 792 CO -0.39 0.79 0.01 0.15 0.09 0.00 0.00 178.44 179.09 1f68 h PHE 793 N 0.93 0.11 -0.61 1.13 3.04 -0.74 0.34 116.94 121.14 1f68 h PHE 793 Ca 0.21 -0.01 0.08 0.00 3.98 0.00 0.00 57.97 62.23 1f68 h PHE 793 Cb 0.21 -0.03 -0.06 0.00 2.56 0.00 0.00 35.95 38.62 1f68 h PHE 793 CO 0.02 0.31 0.27 0.28 -2.02 0.00 0.00 178.31 177.17 1f68 h VAL 794 N -0.12 0.86 0.92 1.41 2.07 -0.66 0.11 116.25 120.83 1f68 h VAL 794 Ca 0.02 -0.17 -0.05 0.00 0.82 0.00 0.00 66.70 67.32 1f68 h VAL 794 Cb 0.26 0.31 0.01 0.00 -1.52 0.00 0.00 31.29 30.35 1f68 h VAL 794 CO 0.00 0.09 -0.44 0.00 0.02 0.00 0.00 177.57 177.24 1f68 h ALA 795 N 1.37 -1.24 -0.19 1.67 0.00 -0.65 -2.50 119.26 117.72 1f68 h ALA 795 Ca 0.29 -0.27 0.01 0.00 0.00 0.00 0.00 54.91 54.94 1f68 h ALA 795 Cb 0.29 0.48 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 1f68 h ALA 795 CO -0.24 -1.15 0.08 -0.44 0.00 0.00 0.00 179.25 177.49 1f68 h ASP 796 N -1.32 0.11 -0.15 0.00 5.19 -0.66 0.22 116.42 119.81 1f68 h ASP 796 Ca -0.13 0.01 0.03 0.00 -0.62 0.00 0.00 57.03 56.33 1f68 h ASP 796 Cb 0.95 -0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.42 1f68 h ASP 796 CO 0.21 0.09 -0.04 0.25 -3.12 0.00 0.00 179.24 176.62 1f68 h LEU 797 N 0.18 -0.16 -1.79 1.55 7.12 -0.88 0.20 115.31 121.53 1f68 h LEU 797 Ca 0.08 0.05 -0.01 0.00 0.13 0.00 0.00 57.88 58.13 1f68 h LEU 797 Cb 0.03 0.10 -0.01 0.00 -0.53 0.00 0.00 40.66 40.26 1f68 h LEU 797 CO -0.07 -0.06 0.01 1.56 -0.13 0.00 0.00 178.44 179.75 1f68 h GLN 798 N -0.01 0.14 -0.07 1.25 4.20 -1.07 -0.05 115.11 119.49 1f68 h GLN 798 Ca 0.07 -0.01 -0.08 0.00 0.06 0.00 0.00 58.65 58.69 1f68 h GLN 798 Cb 0.12 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 27.86 1f68 h GLN 798 CO -0.16 0.15 -0.34 -0.09 -0.67 0.00 0.00 178.83 177.72 1f68 h ARG 799 N 0.14 0.14 -0.07 1.46 2.43 0.16 0.22 114.38 118.86 1f68 h ARG 799 Ca 0.04 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1f68 h ARG 799 Cb 0.08 -0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 29.62 1f68 h ARG 799 CO -0.00 0.47 0.04 0.28 -1.51 0.00 0.00 179.97 179.25 1f68 h VAL 800 N 0.12 1.03 0.03 0.20 2.07 0.12 0.23 116.25 120.05 1f68 h VAL 800 Ca 0.02 -0.06 0.01 0.00 0.82 0.00 0.00 66.70 67.48 1f68 h VAL 800 Cb 0.67 0.94 -0.01 0.00 -1.52 0.00 0.00 31.29 31.37 1f68 h VAL 800 CO 0.05 0.02 -0.05 0.40 0.02 0.00 0.00 177.57 178.01 1f68 h ILE 801 N 0.08 0.88 -0.41 4.57 2.04 -0.98 -0.12 117.51 123.58 1f68 h ILE 801 Ca 0.02 0.00 0.07 0.00 1.00 0.00 0.00 64.86 65.96 1f68 h ILE 801 Cb 0.00 0.88 -0.06 0.00 -0.74 0.00 0.00 36.82 36.89 1f68 h ILE 801 CO -0.01 0.00 0.02 0.00 0.00 0.00 0.00 178.15 178.16 1f68 h ALA 802 N 0.86 0.39 -0.56 1.87 0.00 -0.48 -0.40 119.26 120.94 1f68 h ALA 802 Ca 0.01 0.11 0.11 0.00 0.00 0.00 0.00 54.91 55.14 1f68 h ALA 802 Cb 0.11 0.18 -0.09 0.00 0.00 0.00 0.00 17.79 18.00 1f68 h ALA 802 CO -0.03 -0.38 0.07 -0.91 0.00 0.00 0.00 179.25 178.00 1f68 h ASN 803 N 0.13 -0.10 0.11 0.00 2.35 -0.16 0.21 115.58 118.11 1f68 h ASN 803 Ca 0.20 0.12 0.02 0.00 -0.55 0.00 0.00 56.30 56.08 1f68 h ASN 803 Cb 0.28 0.18 -0.03 0.00 0.05 0.00 0.00 38.32 38.80 1f68 h ASN 803 CO -0.32 -0.03 -0.21 0.00 -1.65 0.00 0.00 177.43 175.23 1f68 h ARG 805 N -0.39 0.90 -0.13 0.00 -0.00 -0.30 0.19 114.38 114.66 1f68 h ARG 805 Ca 0.03 -0.05 -0.01 0.00 -0.50 0.00 0.00 59.98 59.44 1f68 h ARG 805 Cb 0.41 -0.20 -0.01 0.00 0.00 0.00 0.00 29.97 30.17 1f68 h ARG 805 CO -0.12 0.60 0.03 0.93 0.00 0.00 0.00 179.97 181.41 1f68 h GLU 806 N 0.93 0.20 0.07 0.04 5.08 -0.25 -3.29 114.58 117.36 1f68 h GLU 806 Ca 0.39 -0.05 -0.24 0.00 -1.00 0.00 0.00 59.36 58.45 1f68 h GLU 806 Cb 0.23 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.45 1f68 h GLU 806 CO -0.20 0.36 -1.09 -0.92 -1.00 0.00 0.00 179.01 176.16 1f68 h TYR 807 N 0.01 0.45 -3.72 4.33 3.20 -0.57 -3.46 116.97 117.21 1f68 h TYR 807 Ca 0.04 -0.29 -0.68 0.00 3.14 0.00 0.00 58.73 60.94 1f68 h TYR 807 Cb 0.24 -0.03 -0.30 0.00 1.54 0.00 0.00 36.73 38.18 1f68 h TYR 807 CO 0.00 1.18 -0.86 -0.80 -1.64 0.00 0.00 178.16 176.05 1f68 s ASN 808 N -7.06 3.30 0.38 -2.11 0.01 0.63 -5.09 114.94 105.00 1f68 s ASN 808 Ca -0.04 -0.47 -0.25 0.00 -0.71 0.00 0.00 52.86 51.40 1f68 s ASN 808 Cb 0.08 -1.12 -0.12 0.00 0.41 0.00 0.00 41.25 40.50 1f68 s ASN 808 CO 0.87 0.22 0.83 -2.65 -1.51 0.00 0.00 177.10 174.85 1f68 n PRO 809 N 3.14 1.01 -0.28 -0.60 -0.02 -1.26 -4.39 135.00 132.61 1f68 n PRO 809 Ca -0.18 0.36 0.06 0.00 -2.02 0.00 0.00 63.50 61.73 1f68 n PRO 809 Cb 0.52 -1.76 0.17 0.00 -0.02 0.00 0.00 33.50 32.41 1f68 n PRO 809 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1f68 h PRO 810 N 1.36 0.08 -5.21 0.52 0.11 -1.94 -2.76 132.00 124.16 1f68 h PRO 810 Ca -0.41 -0.00 -0.59 0.00 0.11 0.00 0.00 66.00 65.10 1f68 h PRO 810 Cb 1.36 -0.02 -0.04 0.00 0.11 0.00 0.00 31.00 32.41 1f68 h PRO 810 CO 0.56 0.05 2.11 -3.47 -0.21 0.00 0.00 178.00 177.04 1f68 n ASP 811 N -5.39 3.93 -3.74 -2.05 2.03 -1.26 -4.38 116.55 105.69 1f68 n ASP 811 Ca 0.15 -2.82 -0.11 0.00 0.52 0.00 0.00 54.79 52.53 1f68 n ASP 811 Cb 0.51 -1.64 -0.07 0.00 -0.72 0.00 0.00 41.12 39.20 1f68 n ASP 811 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 1f68 s SER 812 N 4.70 -0.14 0.26 1.67 1.04 -1.04 -5.00 113.70 115.19 1f68 s SER 812 Ca 0.57 -0.21 -0.03 0.00 0.48 0.00 0.00 55.95 56.76 1f68 s SER 812 Cb 0.06 0.38 0.43 0.00 0.10 0.00 0.00 66.02 66.98 1f68 s SER 812 CO 0.07 -0.65 1.84 -0.33 0.98 0.00 0.00 173.24 175.14 1f68 h GLU 813 N 3.08 0.93 0.05 4.02 3.07 -1.90 0.11 114.58 123.95 1f68 h GLU 813 Ca -0.32 -0.06 0.02 0.00 -0.50 0.00 0.00 59.36 58.51 1f68 h GLU 813 Cb 1.21 -0.21 -0.04 0.00 -0.84 0.00 0.00 28.75 28.87 1f68 h GLU 813 CO 0.46 0.61 -0.23 1.88 -1.40 0.00 0.00 179.01 180.34 1f68 h TYR 814 N 0.96 -0.61 -0.31 4.33 -1.99 -1.95 0.16 116.97 117.57 1f68 h TYR 814 Ca 0.43 0.02 -0.12 0.00 2.00 0.00 0.00 58.73 61.05 1f68 h TYR 814 Cb 0.32 0.26 -0.01 0.00 2.00 0.00 0.00 36.73 39.30 1f68 h TYR 814 CO -0.03 -0.32 -0.30 0.00 -0.00 0.00 0.00 178.16 177.51 1f68 h ARG 816 N 0.56 0.05 -0.47 0.00 3.08 -0.68 0.11 114.38 117.03 1f68 h ARG 816 Ca 0.07 -0.00 0.04 0.00 0.07 0.00 0.00 59.98 60.16 1f68 h ARG 816 Cb 0.80 -0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.80 1f68 h ARG 816 CO 0.07 0.03 0.23 0.00 -1.07 0.00 0.00 179.97 179.23 1f68 h ALA 818 N 1.26 1.32 -0.18 0.00 0.00 -0.46 0.14 119.26 121.34 1f68 h ALA 818 Ca 0.21 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1f68 h ALA 818 Cb 0.12 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1f68 h ALA 818 CO -0.15 0.59 0.09 0.77 0.00 0.00 0.00 179.25 180.55 1f68 h SER 819 N 1.15 0.24 -0.37 0.00 0.02 0.25 0.26 113.55 115.10 1f68 h SER 819 Ca 0.30 -0.10 0.04 0.00 -0.84 0.00 0.00 61.79 61.19 1f68 h SER 819 Cb -0.06 -0.06 -0.04 0.00 0.14 0.00 0.00 62.40 62.38 1f68 h SER 819 CO -0.06 0.27 0.14 0.00 -1.14 0.00 0.00 176.83 176.04 1f68 h ALA 820 N 0.97 0.43 -0.46 3.77 0.00 -0.43 -0.50 119.26 123.05 1f68 h ALA 820 Ca 0.06 0.04 0.06 0.00 0.00 0.00 0.00 54.91 55.07 1f68 h ALA 820 Cb 0.09 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.84 1f68 h ALA 820 CO -0.01 -0.25 0.17 1.25 0.00 0.00 0.00 179.25 180.41 1f68 h LEU 821 N 0.29 0.18 0.48 0.00 5.85 -0.49 0.98 115.31 122.61 1f68 h LEU 821 Ca 0.16 0.05 -0.01 0.00 0.84 0.00 0.00 57.88 58.92 1f68 h LEU 821 Cb 0.13 0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.17 1f68 h LEU 821 CO -0.16 0.14 -0.44 -0.08 -0.34 0.00 0.00 178.44 177.56 1f68 h GLU 822 N 0.34 -0.89 -0.46 1.25 4.81 0.07 0.28 114.58 119.99 1f68 h GLU 822 Ca 0.22 0.06 -0.07 0.00 -0.13 0.00 0.00 59.36 59.44 1f68 h GLU 822 Cb 0.21 0.20 -0.02 0.00 0.63 0.00 0.00 28.75 29.77 1f68 h GLU 822 CO -0.22 -0.59 0.02 0.87 -0.73 0.00 0.00 179.01 178.36 1f68 h LYS 823 N -0.92 0.79 -0.39 1.92 1.79 -0.91 0.53 116.57 119.37 1f68 h LYS 823 Ca -0.05 -0.24 0.05 0.00 -2.18 0.00 0.00 60.65 58.23 1f68 h LYS 823 Cb 0.80 -0.08 -0.05 0.00 -1.58 0.00 0.00 32.23 31.32 1f68 h LYS 823 CO -0.04 0.84 0.12 0.35 -1.08 0.00 0.00 179.45 179.65 1f68 h PHE 824 N 0.65 0.21 0.01 -1.35 3.57 -0.75 0.56 116.94 119.84 1f68 h PHE 824 Ca 0.13 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.66 1f68 h PHE 824 Cb 0.47 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.16 1f68 h PHE 824 CO 0.04 0.07 -0.05 0.35 -2.23 0.00 0.00 178.31 176.49 1f68 h PHE 825 N 0.27 -0.12 -0.48 0.41 3.57 -0.05 0.89 116.94 121.42 1f68 h PHE 825 Ca 0.18 0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.74 1f68 h PHE 825 Cb 0.18 0.05 -0.05 0.00 2.79 0.00 0.00 35.95 38.93 1f68 h PHE 825 CO -0.16 -0.08 0.20 1.88 -2.23 0.00 0.00 178.31 177.92 1f68 h TYR 826 N -0.09 0.36 -0.25 0.41 0.05 -0.54 0.17 116.97 117.07 1f68 h TYR 826 Ca 0.02 0.02 0.06 0.00 0.05 0.00 0.00 58.73 58.88 1f68 h TYR 826 Cb 0.11 -0.09 -0.06 0.00 1.01 0.00 0.00 36.73 37.70 1f68 h TYR 826 CO -0.12 0.15 -0.16 0.35 -1.05 0.00 0.00 178.16 177.33 1f68 h PHE 827 N 0.40 -0.40 -0.47 4.88 3.57 -0.53 0.36 116.94 124.75 1f68 h PHE 827 Ca 0.22 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.80 1f68 h PHE 827 Cb 0.20 0.22 -0.05 0.00 2.79 0.00 0.00 35.95 39.11 1f68 h PHE 827 CO -0.14 -0.23 0.21 0.87 -2.23 0.00 0.00 178.31 176.79 1f68 h LYS 828 N -0.14 0.41 -0.28 1.11 1.79 0.26 0.04 116.57 119.76 1f68 h LYS 828 Ca 0.14 -0.02 0.05 0.00 -2.18 0.00 0.00 60.65 58.63 1f68 h LYS 828 Cb 0.35 -0.09 -0.04 0.00 -1.58 0.00 0.00 32.23 30.87 1f68 h LYS 828 CO -0.34 0.27 0.00 -0.07 -1.08 0.00 0.00 179.45 178.23 1f68 h LEU 829 N 0.42 -0.11 -0.68 2.94 3.38 -0.20 0.17 115.31 121.23 1f68 h LEU 829 Ca 0.21 0.06 0.04 0.00 0.09 0.00 0.00 57.88 58.28 1f68 h LEU 829 Cb 0.16 0.11 -0.05 0.00 0.09 0.00 0.00 40.66 40.97 1f68 h LEU 829 CO -0.17 -0.02 0.41 0.11 0.09 0.00 0.00 178.44 178.85 1f68 h LYS 830 N 0.08 0.77 -0.63 1.13 1.79 -0.24 -2.25 116.57 117.23 1f68 h LYS 830 Ca 0.13 -0.05 -0.07 0.00 -2.18 0.00 0.00 60.65 58.49 1f68 h LYS 830 Cb 0.17 -0.17 -0.02 0.00 -1.58 0.00 0.00 32.23 30.63 1f68 h LYS 830 CO -0.22 0.51 0.12 0.93 -1.08 0.00 0.00 179.45 179.71 1f68 h GLU 831 N 0.79 1.02 0.00 3.15 5.08 -0.49 -3.51 114.58 120.62 1f68 h GLU 831 Ca 0.28 -0.26 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1f68 h GLU 831 Cb 0.07 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1f68 h GLU 831 CO -0.13 0.94 0.00 0.41 -1.00 0.00 0.00 179.01 179.24