#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f68 h ASP 731 N 0.00 -0.11 -0.08 1.61 3.58 -2.03 0.77 116.42 120.16 1f68 h ASP 731 Ca 0.00 0.06 -0.00 0.00 0.42 0.00 0.00 57.03 57.50 1f68 h ASP 731 Cb 0.00 0.10 -0.00 0.00 1.72 0.00 0.00 39.33 41.15 1f68 h ASP 731 CO 0.00 -0.02 0.04 1.56 -2.88 0.00 0.00 179.24 177.93 1f68 h GLN 732 N 0.07 0.11 0.06 0.28 7.50 -2.05 0.87 115.11 121.96 1f68 h GLN 732 Ca 0.11 -0.02 0.03 0.00 0.50 0.00 0.00 58.65 59.27 1f68 h GLN 732 Cb 0.15 -0.02 -0.05 0.00 0.05 0.00 0.00 27.48 27.61 1f68 h GLN 732 CO -0.20 0.19 -0.34 1.25 -1.50 0.00 0.00 178.83 178.23 1f68 h LEU 733 N 0.01 -1.01 -0.40 1.46 5.85 -1.95 0.11 115.31 119.37 1f68 h LEU 733 Ca 0.03 0.12 0.07 0.00 0.84 0.00 0.00 57.88 58.94 1f68 h LEU 733 Cb 0.12 0.39 -0.06 0.00 0.37 0.00 0.00 40.66 41.48 1f68 h LEU 733 CO -0.00 -0.42 0.01 0.22 -0.34 0.00 0.00 178.44 177.91 1f68 h TYR 734 N -0.54 -0.01 -0.55 1.25 3.20 -0.58 0.16 116.97 119.91 1f68 h TYR 734 Ca 0.04 0.03 0.05 0.00 3.14 0.00 0.00 58.73 61.99 1f68 h TYR 734 Cb 0.59 0.07 -0.05 0.00 1.54 0.00 0.00 36.73 38.88 1f68 h TYR 734 CO -0.33 -0.07 0.29 1.15 -1.64 0.00 0.00 178.16 177.55 1f68 h THR 735 N 0.11 0.96 -0.06 1.81 2.02 -0.52 0.12 112.91 117.36 1f68 h THR 735 Ca 0.20 -0.19 0.00 0.00 0.77 0.00 0.00 66.41 67.20 1f68 h THR 735 Cb 0.28 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 67.05 1f68 h THR 735 CO -0.33 0.10 0.02 0.74 0.37 0.00 0.00 175.52 176.43 1f68 h THR 736 N 0.55 0.99 -0.69 3.16 2.02 0.57 0.31 112.91 119.83 1f68 h THR 736 Ca 0.24 -0.02 0.04 0.00 0.77 0.00 0.00 66.41 67.44 1f68 h THR 736 Cb 0.14 0.93 -0.05 0.00 -1.74 0.00 0.00 68.15 67.43 1f68 h THR 736 CO -0.16 0.01 0.41 -0.07 0.37 0.00 0.00 175.52 176.08 1f68 h LEU 737 N 0.06 0.65 -0.04 2.58 3.38 -0.30 0.16 115.31 121.80 1f68 h LEU 737 Ca 0.03 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1f68 h LEU 737 Cb 0.01 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 40.64 1f68 h LEU 737 CO -0.02 0.44 0.02 0.50 0.09 0.00 0.00 178.44 179.47 1f68 h LYS 738 N 0.78 0.05 -0.59 1.13 3.64 -0.41 0.13 116.57 121.30 1f68 h LYS 738 Ca 0.29 -0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.65 1f68 h LYS 738 Cb 0.09 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 31.87 1f68 h LYS 738 CO -0.14 0.06 0.31 -0.91 -2.27 0.00 0.00 179.45 176.50 1f68 h ASN 739 N 0.03 0.76 0.03 4.20 2.35 -0.53 0.88 115.58 123.30 1f68 h ASN 739 Ca 0.01 -0.11 0.01 0.00 -0.55 0.00 0.00 56.30 55.67 1f68 h ASN 739 Cb 0.02 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.18 1f68 h ASN 739 CO -0.00 0.65 -0.11 0.25 -1.65 0.00 0.00 177.43 176.57 1f68 h LEU 740 N 0.81 -0.30 -0.34 1.61 5.85 -0.48 -0.41 115.31 122.05 1f68 h LEU 740 Ca 0.21 0.04 0.04 0.00 0.84 0.00 0.00 57.88 59.01 1f68 h LEU 740 Cb 0.08 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.19 1f68 h LEU 740 CO -0.03 -0.16 0.09 0.25 -0.34 0.00 0.00 178.44 178.25 1f68 h LEU 741 N -0.20 0.07 -0.28 2.25 5.85 -0.45 0.76 115.31 123.30 1f68 h LEU 741 Ca 0.03 0.05 0.05 0.00 0.84 0.00 0.00 57.88 58.85 1f68 h LEU 741 Cb 0.23 0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.27 1f68 h LEU 741 CO -0.08 0.08 -0.01 0.00 -0.34 0.00 0.00 178.44 178.08 1f68 h ALA 742 N 1.23 0.24 -0.28 1.25 0.00 -0.54 0.19 119.26 121.35 1f68 h ALA 742 Ca 0.16 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.15 1f68 h ALA 742 Cb 0.15 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1f68 h ALA 742 CO -0.18 -0.42 0.17 1.96 0.00 0.00 0.00 179.25 180.77 1f68 h GLN 743 N 0.07 0.38 -0.57 0.00 4.20 -0.66 0.12 115.11 118.65 1f68 h GLN 743 Ca 0.13 -0.04 0.09 0.00 0.06 0.00 0.00 58.65 58.89 1f68 h GLN 743 Cb 0.18 -0.08 -0.07 0.00 0.30 0.00 0.00 27.48 27.82 1f68 h GLN 743 CO -0.24 0.31 0.19 0.82 -0.67 0.00 0.00 178.83 179.24 1f68 h ILE 744 N 0.35 0.77 -0.67 2.54 2.04 -0.29 0.13 117.51 122.38 1f68 h ILE 744 Ca 0.10 -0.12 -0.07 0.00 1.00 0.00 0.00 64.86 65.76 1f68 h ILE 744 Cb 0.03 0.38 -0.03 0.00 -0.74 0.00 0.00 36.82 36.46 1f68 h ILE 744 CO -0.02 0.07 0.13 0.11 0.00 0.00 0.00 178.15 178.44 1f68 h LYS 745 N 0.36 1.09 -0.73 2.37 1.57 -0.24 -2.96 116.57 118.03 1f68 h LYS 745 Ca 0.28 -0.28 -0.05 0.00 -1.87 0.00 0.00 60.65 58.73 1f68 h LYS 745 Cb 0.35 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.49 1f68 h LYS 745 CO -0.30 0.99 0.24 0.77 -0.57 0.00 0.00 179.45 180.57 1f68 h SER 746 N 1.01 1.04 -2.00 0.86 0.02 0.02 -3.44 113.55 111.06 1f68 h SER 746 Ca 0.21 -0.18 -0.62 0.00 -0.84 0.00 0.00 61.79 60.35 1f68 h SER 746 Cb 0.41 -0.27 0.02 0.00 0.14 0.00 0.00 62.40 62.70 1f68 h SER 746 CO 0.01 0.96 1.06 1.57 -1.14 0.00 0.00 176.83 179.28 1f68 n HIS 747 N -4.26 2.30 -0.37 3.45 -0.00 0.39 -4.88 115.22 111.86 1f68 n HIS 747 Ca 0.06 0.07 0.03 0.00 -0.00 0.00 0.00 57.72 57.88 1f68 n HIS 747 Cb 0.22 -2.64 0.10 0.00 -0.00 0.00 0.00 29.99 27.67 1f68 n HIS 747 CO 0.00 0.00 0.00 -2.30 -0.00 0.00 0.00 176.34 174.04 1f68 n PRO 748 N 6.26 -0.15 0.00 1.57 -0.02 -1.26 -0.84 135.00 140.55 1f68 n PRO 748 Ca 0.22 1.55 0.00 0.00 -2.02 0.00 0.00 63.50 63.25 1f68 n PRO 748 Cb 0.28 -2.30 0.00 0.00 -0.02 0.00 0.00 33.50 31.46 1f68 n PRO 748 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1f68 n SER 749 N -5.56 0.00 0.14 2.55 7.64 -1.26 -1.13 113.62 116.00 1f68 n SER 749 Ca 0.13 0.34 0.08 0.00 1.01 0.00 0.00 58.87 60.44 1f68 n SER 749 Cb 0.46 -0.34 0.58 0.00 -1.01 0.00 0.00 64.21 63.89 1f68 n SER 749 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1f68 h ALA 750 N 1.85 1.97 -0.95 -0.43 0.00 -1.21 -3.37 119.26 117.11 1f68 h ALA 750 Ca 0.00 -0.01 0.21 0.00 0.00 0.00 0.00 54.91 55.11 1f68 h ALA 750 Cb 0.05 -0.05 -0.18 0.00 0.00 0.00 0.00 17.79 17.62 1f68 h ALA 750 CO 0.00 -0.00 -0.16 -2.67 0.00 0.00 0.00 179.25 176.42 1f68 n TRP 751 N -4.50 0.43 0.32 0.00 4.27 -0.28 -0.63 117.44 117.05 1f68 n TRP 751 Ca 0.01 1.16 0.16 0.00 -3.89 0.00 0.00 57.50 54.93 1f68 n TRP 751 Cb 0.15 -1.11 0.62 0.00 -1.36 0.00 0.00 31.31 29.62 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 -0.17 -2.67 0.11 -1.87 -3.21 132.00 124.20 1f68 h PRO 752 Ca 0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.61 1f68 h PRO 752 Cb 0.85 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.96 1f68 h PRO 752 CO -0.96 0.00 0.00 1.19 -0.21 0.00 0.00 178.00 178.02 1f68 n PHE 753 N -2.80 0.39 0.00 0.65 3.72 0.20 -4.83 117.46 114.80 1f68 n PHE 753 Ca 0.01 -0.70 0.00 0.00 -0.05 0.00 0.00 57.45 56.71 1f68 n PHE 753 Cb 0.28 -0.13 0.00 0.00 -0.94 0.00 0.00 39.48 38.68 1f68 n PHE 753 CO 0.00 0.00 0.00 -1.33 -0.05 0.00 0.00 176.76 175.38 1f68 n MET 754 N -0.40 0.00 -2.21 -1.08 2.81 -1.16 -0.47 117.12 114.61 1f68 n MET 754 Ca 0.12 0.31 -0.29 0.00 -1.81 0.00 0.00 57.70 56.03 1f68 n MET 754 Cb 0.55 -1.18 0.02 0.00 -0.71 0.00 0.00 33.22 31.91 1f68 n MET 754 CO 0.00 0.00 0.00 -1.21 1.51 0.00 0.00 175.97 176.27 1f68 s GLU 755 N -1.81 3.22 0.75 0.03 2.02 -1.26 -0.44 118.70 121.20 1f68 s GLU 755 Ca 0.00 0.33 -0.15 0.00 0.02 0.00 0.00 54.97 55.17 1f68 s GLU 755 Cb 0.00 -2.19 0.04 0.00 0.10 0.00 0.00 34.13 32.08 1f68 s GLU 755 CO 0.00 -0.63 1.16 -2.30 0.02 0.00 0.00 175.26 173.51 1f68 n PRO 756 N -2.65 0.49 -1.80 0.39 -0.02 -1.26 -4.81 135.00 125.34 1f68 n PRO 756 Ca 0.04 0.23 -0.41 0.00 -2.02 0.00 0.00 63.50 61.34 1f68 n PRO 756 Cb 0.56 -2.41 -0.01 0.00 -0.02 0.00 0.00 33.50 31.62 1f68 n PRO 756 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1f68 s VAL 757 N -1.87 2.10 -0.42 -1.45 1.01 -1.26 -4.88 120.40 113.64 1f68 s VAL 757 Ca 0.76 0.09 -0.29 0.00 0.00 0.00 0.00 61.98 62.54 1f68 s VAL 757 Cb -0.33 -3.06 0.02 0.00 0.00 0.00 0.00 36.38 33.02 1f68 s VAL 757 CO 0.48 0.02 1.18 -0.54 0.00 0.00 0.00 175.10 176.23 1f68 s LYS 758 N -0.68 3.80 0.30 2.72 1.02 -1.26 -4.89 119.74 120.74 1f68 s LYS 758 Ca 0.62 0.79 0.05 0.00 0.02 0.00 0.00 55.97 57.45 1f68 s LYS 758 Cb -0.47 -3.88 0.78 0.00 -0.52 0.00 0.00 37.83 33.73 1f68 s LYS 758 CO 0.49 -1.27 1.70 0.87 -0.92 0.00 0.00 175.35 176.22 1f68 h LYS 759 N 9.17 0.42 -0.79 1.68 1.57 -1.90 0.24 116.57 126.97 1f68 h LYS 759 Ca -0.23 -0.03 0.10 0.00 -1.87 0.00 0.00 60.65 58.62 1f68 h LYS 759 Cb 1.07 -0.09 -0.05 0.00 0.08 0.00 0.00 32.23 33.23 1f68 h LYS 759 CO 1.09 0.28 0.51 0.66 -0.57 0.00 0.00 179.45 181.42 1f68 h SER 760 N 0.43 0.65 0.01 0.86 4.64 -1.99 -2.30 113.55 115.84 1f68 h SER 760 Ca 0.58 0.02 -0.13 0.00 -0.47 0.00 0.00 61.79 61.79 1f68 h SER 760 Cb 1.12 -0.12 -0.02 0.00 -0.31 0.00 0.00 62.40 63.07 1f68 h SER 760 CO -0.52 0.39 -0.71 -0.33 -0.87 0.00 0.00 176.83 174.79 1f68 h GLU 761 N 0.72 0.01 -2.24 4.77 5.08 -1.02 -3.44 114.58 118.46 1f68 h GLU 761 Ca 0.36 -0.02 -0.58 0.00 -1.00 0.00 0.00 59.36 58.12 1f68 h GLU 761 Cb 0.45 0.01 -0.39 0.00 0.50 0.00 0.00 28.75 29.32 1f68 h GLU 761 CO -0.14 1.01 -1.00 0.00 -1.00 0.00 0.00 179.01 177.89 1f68 n ALA 762 N -3.03 2.76 -0.24 3.43 0.00 -0.02 -4.97 120.51 118.44 1f68 n ALA 762 Ca -0.22 -3.36 0.05 0.00 0.00 0.00 0.00 53.44 49.91 1f68 n ALA 762 Cb 0.60 -0.79 0.17 0.00 0.00 0.00 0.00 19.45 19.43 1f68 n ALA 762 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1f68 h PRO 763 N 4.89 0.29 -1.35 0.00 0.11 -1.64 -0.96 132.00 133.34 1f68 h PRO 763 Ca 0.18 -0.02 0.40 0.00 0.11 0.00 0.00 66.00 66.67 1f68 h PRO 763 Cb 0.88 -0.07 -0.09 0.00 0.11 0.00 0.00 31.00 31.83 1f68 h PRO 763 CO 0.44 0.19 0.92 0.38 -0.21 0.00 0.00 178.00 179.72 1f68 h ASP 764 N 0.30 0.18 -0.82 -2.05 2.03 -1.93 0.37 116.42 114.50 1f68 h ASP 764 Ca 0.40 0.07 0.16 0.00 -0.73 0.00 0.00 57.03 56.92 1f68 h ASP 764 Cb 0.65 0.05 -0.10 0.00 -0.83 0.00 0.00 39.33 39.10 1f68 h ASP 764 CO -0.47 -0.05 0.37 0.22 -1.03 0.00 0.00 179.24 178.28 1f68 h TYR 765 N 0.11 0.64 0.00 4.15 3.20 -1.56 0.66 116.97 124.17 1f68 h TYR 765 Ca 0.73 0.04 0.00 0.00 3.14 0.00 0.00 58.73 62.64 1f68 h TYR 765 Cb 2.50 -0.16 0.00 0.00 1.54 0.00 0.00 36.73 40.61 1f68 h TYR 765 CO -0.00 0.09 0.00 1.88 -1.64 0.00 0.00 178.16 178.49 1f68 h TYR 766 N 0.51 0.00 0.17 -3.82 0.05 -1.10 0.30 116.97 113.08 1f68 h TYR 766 Ca 0.46 0.00 -0.24 0.00 0.05 0.00 0.00 58.73 58.99 1f68 h TYR 766 Cb 0.71 0.00 0.03 0.00 1.01 0.00 0.00 36.73 38.48 1f68 h TYR 766 CO -0.13 0.00 -1.06 0.93 -1.05 0.00 0.00 178.16 176.85 1f68 h GLU 767 N 0.00 0.41 0.02 4.88 4.39 -1.06 -3.18 114.58 120.05 1f68 h GLU 767 Ca 0.00 -0.68 -0.04 0.00 0.34 0.00 0.00 59.36 58.99 1f68 h GLU 767 Cb 0.81 0.25 0.00 0.00 -0.10 0.00 0.00 28.75 29.71 1f68 h GLU 767 CO 0.00 1.32 -0.15 0.28 -1.16 0.00 0.00 179.01 179.30 1f68 h VAL 768 N -0.14 1.71 -3.31 3.13 2.07 -0.89 -3.38 116.25 115.45 1f68 h VAL 768 Ca -0.18 -2.28 -0.75 0.00 0.82 0.00 0.00 66.70 64.31 1f68 h VAL 768 Cb 1.83 3.24 -0.32 0.00 -1.52 0.00 0.00 31.29 34.52 1f68 h VAL 768 CO 0.20 0.60 0.21 -0.38 0.02 0.00 0.00 177.57 178.22 1f68 n ILE 769 N -4.54 3.88 0.44 4.57 2.08 0.10 -4.87 119.36 121.03 1f68 n ILE 769 Ca -0.10 -5.33 0.06 0.00 0.56 0.00 0.00 62.75 57.93 1f68 n ILE 769 Cb 0.52 -2.41 0.26 0.00 -0.75 0.00 0.00 39.64 37.26 1f68 n ILE 769 CO 0.00 0.00 0.00 0.54 0.56 0.00 0.00 176.55 177.65 1f68 n ARG 770 N 2.25 0.05 -3.38 0.38 1.74 -1.20 -3.82 116.66 112.68 1f68 n ARG 770 Ca 0.24 0.27 -0.31 0.00 -0.77 0.00 0.00 57.85 57.27 1f68 n ARG 770 Cb 0.37 -1.50 -0.06 0.00 -1.02 0.00 0.00 32.46 30.25 1f68 n ARG 770 CO 0.00 0.00 0.00 1.19 -1.52 0.00 0.00 177.63 177.30 1f68 n PHE 771 N -1.44 3.38 -1.69 -1.55 3.72 -1.26 -5.08 117.46 113.54 1f68 n PHE 771 Ca 0.04 -3.84 -0.32 0.00 -0.05 0.00 0.00 57.45 53.27 1f68 n PHE 771 Cb 0.12 -0.75 0.05 0.00 -0.94 0.00 0.00 39.48 37.96 1f68 n PHE 771 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 1f68 s PRO 772 N -2.41 2.82 -0.05 -1.08 0.04 -1.25 -5.00 135.00 128.07 1f68 s PRO 772 Ca 0.36 1.24 -0.30 0.00 0.04 0.00 0.00 61.00 62.35 1f68 s PRO 772 Cb 0.10 -1.96 0.11 0.00 0.04 0.00 0.00 34.50 32.79 1f68 s PRO 772 CO -0.00 -1.21 0.93 -1.50 0.04 0.00 0.00 177.00 175.25 1f68 s ILE 773 N -2.58 0.00 -0.07 0.56 1.10 -1.26 -5.08 121.20 113.88 1f68 s ILE 773 Ca 0.64 0.00 -0.32 0.00 -0.51 0.00 0.00 60.65 60.46 1f68 s ILE 773 Cb -0.18 -1.00 0.12 0.00 0.15 0.00 0.00 42.46 41.56 1f68 s ILE 773 CO 0.45 0.00 1.24 1.51 -2.11 0.00 0.00 174.94 176.03 1f68 s ASP 774 N -2.13 -0.09 0.23 4.50 1.47 -1.26 -4.83 116.67 114.56 1f68 s ASP 774 Ca 0.03 -0.10 -0.00 0.00 1.18 0.00 0.00 52.55 53.66 1f68 s ASP 774 Cb -0.01 0.17 0.24 0.00 -0.34 0.00 0.00 42.92 42.98 1f68 s ASP 774 CO -0.06 -0.31 1.60 -0.07 0.68 0.00 0.00 175.17 177.02 1f68 h LEU 775 N 2.00 0.55 -0.12 2.11 3.38 -0.60 0.29 115.31 122.93 1f68 h LEU 775 Ca -0.23 -0.25 0.03 0.00 0.09 0.00 0.00 57.88 57.53 1f68 h LEU 775 Cb 1.19 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.76 1f68 h LEU 775 CO 0.26 0.90 -0.06 0.50 0.09 0.00 0.00 178.44 180.14 1f68 h LYS 776 N 0.43 -0.04 -0.79 1.13 3.64 -0.97 -0.28 116.57 119.69 1f68 h LYS 776 Ca 0.04 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.40 1f68 h LYS 776 Cb 0.90 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.69 1f68 h LYS 776 CO 0.08 -0.03 0.42 1.15 -2.27 0.00 0.00 179.45 178.80 1f68 h THR 777 N -0.04 1.24 -0.47 1.00 2.02 -1.57 0.60 112.91 115.69 1f68 h THR 777 Ca 0.07 -0.61 0.08 0.00 0.77 0.00 0.00 66.41 66.72 1f68 h THR 777 Cb 0.14 0.18 -0.07 0.00 -1.74 0.00 0.00 68.15 66.66 1f68 h THR 777 CO -0.15 0.27 0.05 0.24 0.37 0.00 0.00 175.52 176.30 1f68 h MET 778 N 1.11 0.17 0.05 6.66 2.86 -0.09 0.16 114.93 125.85 1f68 h MET 778 Ca 0.28 -0.01 0.02 0.00 -2.06 0.00 0.00 59.70 57.93 1f68 h MET 778 Cb 0.05 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 31.64 1f68 h MET 778 CO -0.04 0.11 -0.15 1.15 1.06 0.00 0.00 176.91 179.04 1f68 h THR 779 N 0.17 0.65 -0.18 2.22 2.02 0.59 0.17 112.91 118.55 1f68 h THR 779 Ca 0.24 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.44 1f68 h THR 779 Cb 0.33 0.65 -0.02 0.00 -1.74 0.00 0.00 68.15 67.37 1f68 h THR 779 CO -0.35 0.00 0.05 -0.33 0.37 0.00 0.00 175.52 175.26 1f68 h GLU 780 N -0.27 0.12 -0.70 6.66 4.39 -0.45 0.14 114.58 124.48 1f68 h GLU 780 Ca 0.03 -0.01 0.03 0.00 0.34 0.00 0.00 59.36 59.76 1f68 h GLU 780 Cb 0.31 -0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 28.88 1f68 h GLU 780 CO -0.11 0.08 0.43 0.00 -1.16 0.00 0.00 179.01 178.26 1f68 h ARG 781 N 0.13 0.81 0.00 2.33 3.08 -0.49 0.18 114.38 120.42 1f68 h ARG 781 Ca 0.08 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.08 1f68 h ARG 781 Cb 0.07 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 29.93 1f68 h ARG 781 CO -0.10 0.54 -0.00 1.25 -1.07 0.00 0.00 179.97 180.59 1f68 h LEU 782 N 0.84 -0.00 -1.46 3.04 5.85 -0.18 0.54 115.31 123.94 1f68 h LEU 782 Ca 0.28 -0.03 0.03 0.00 0.84 0.00 0.00 57.88 59.01 1f68 h LEU 782 Cb 0.04 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.04 1f68 h LEU 782 CO -0.12 0.02 0.40 0.03 -0.34 0.00 0.00 178.44 178.43 1f68 h ARG 783 N -0.03 0.69 -0.22 1.25 2.47 -0.56 0.28 114.38 118.26 1f68 h ARG 783 Ca -0.00 -0.04 0.00 0.00 -1.26 0.00 0.00 59.98 58.68 1f68 h ARG 783 Cb 0.03 -0.16 0.00 0.00 -1.65 0.00 0.00 29.97 28.19 1f68 h ARG 783 CO 0.00 0.46 0.00 0.43 0.56 0.00 0.00 179.97 181.42 1f68 n SER 784 N -4.46 0.22 -1.38 7.04 7.64 0.60 -4.88 113.62 118.40 1f68 n SER 784 Ca 0.07 -1.95 -0.15 0.00 1.01 0.00 0.00 58.87 57.85 1f68 n SER 784 Cb 0.13 -0.11 -0.04 0.00 -1.01 0.00 0.00 64.21 63.17 1f68 n SER 784 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 1f68 n ARG 785 N -0.38 -1.11 0.03 1.43 3.00 0.09 -4.90 116.66 114.81 1f68 n ARG 785 Ca 0.00 0.92 -0.11 0.00 -0.00 0.00 0.00 57.85 58.65 1f68 n ARG 785 Cb 0.06 -5.14 -0.06 0.00 0.00 0.00 0.00 32.46 27.32 1f68 n ARG 785 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.63 176.71 1f68 h TYR 786 N 0.00 -0.03 0.00 -0.14 5.03 -1.11 -3.32 116.97 117.39 1f68 h TYR 786 Ca -0.33 0.00 -0.65 0.00 2.58 0.00 0.00 58.73 60.33 1f68 h TYR 786 Cb 1.09 0.02 0.01 0.00 1.55 0.00 0.00 36.73 39.40 1f68 h TYR 786 CO 0.42 -0.02 3.50 0.66 -1.32 0.00 0.00 178.16 181.39 1f68 n TYR 787 N -5.12 2.58 0.28 -3.82 4.01 -1.26 -4.63 117.16 109.20 1f68 n TYR 787 Ca -0.06 -2.91 0.13 0.00 -0.16 0.00 0.00 57.90 54.90 1f68 n TYR 787 Cb 0.05 -2.40 0.79 0.00 -0.31 0.00 0.00 39.34 37.47 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 3.36 0.64 -3.95 -0.72 -1.51 -1.99 -3.42 116.25 108.66 1f68 h VAL 788 Ca 0.75 -0.24 -0.32 0.00 -1.23 0.00 0.00 66.70 65.65 1f68 h VAL 788 Cb 0.38 1.15 -0.26 0.00 -2.13 0.00 0.00 31.29 30.43 1f68 h VAL 788 CO 1.79 0.06 -0.75 0.42 -1.23 0.00 0.00 177.57 177.85 1f68 s THR 789 N -4.52 0.54 0.29 7.19 -4.23 -1.26 -5.05 115.64 108.60 1f68 s THR 789 Ca -0.04 -0.60 0.03 0.00 -1.18 0.00 0.00 61.69 59.89 1f68 s THR 789 Cb 0.15 -0.52 0.30 0.00 1.34 0.00 0.00 72.50 73.77 1f68 s THR 789 CO 0.59 -0.06 1.66 -0.09 -0.54 0.00 0.00 174.62 176.18 1f68 h ARG 790 N 5.38 0.26 -0.88 3.99 1.12 -1.99 -0.11 114.38 122.15 1f68 h ARG 790 Ca -0.32 -0.02 0.24 0.00 -1.11 0.00 0.00 59.98 58.78 1f68 h ARG 790 Cb 1.19 -0.06 -0.15 0.00 -0.01 0.00 0.00 29.97 30.95 1f68 h ARG 790 CO 0.46 0.17 0.20 -0.22 -3.11 0.00 0.00 179.97 177.47 1f68 h LYS 791 N 0.27 0.16 -0.36 0.20 3.11 -1.96 0.18 116.57 118.17 1f68 h LYS 791 Ca 0.55 -0.01 -0.08 0.00 -2.81 0.00 0.00 60.65 58.30 1f68 h LYS 791 Cb 1.09 -0.04 -0.02 0.00 -1.00 0.00 0.00 32.23 32.27 1f68 h LYS 791 CO -0.60 0.11 -0.11 -0.07 -2.81 0.00 0.00 179.45 175.96 1f68 h LEU 792 N 0.17 0.60 -0.00 5.20 3.38 -1.40 0.11 115.31 123.37 1f68 h LEU 792 Ca 0.55 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 58.36 1f68 h LEU 792 Cb 1.12 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.71 1f68 h LEU 792 CO -0.69 0.74 0.00 0.15 0.09 0.00 0.00 178.44 178.73 1f68 h PHE 793 N 0.57 0.00 -0.18 1.13 3.04 -0.73 -0.04 116.94 120.73 1f68 h PHE 793 Ca 0.10 -0.00 0.05 0.00 3.98 0.00 0.00 57.97 62.10 1f68 h PHE 793 Cb 0.52 -0.00 -0.06 0.00 2.56 0.00 0.00 35.95 38.97 1f68 h PHE 793 CO 0.02 0.15 -0.19 0.28 -2.02 0.00 0.00 178.31 176.55 1f68 h VAL 794 N -0.15 0.49 -0.02 1.41 2.07 -0.85 0.72 116.25 119.92 1f68 h VAL 794 Ca 0.00 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.55 1f68 h VAL 794 Cb 0.15 0.49 -0.05 0.00 -1.52 0.00 0.00 31.29 30.37 1f68 h VAL 794 CO -0.00 0.00 -0.27 0.00 0.02 0.00 0.00 177.57 177.32 1f68 h ALA 795 N 0.83 -0.36 -0.24 1.67 0.00 -0.58 0.14 119.26 120.72 1f68 h ALA 795 Ca 0.11 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1f68 h ALA 795 Cb 0.39 0.49 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 1f68 h ALA 795 CO -0.31 -0.77 0.11 -0.44 0.00 0.00 0.00 179.25 177.84 1f68 h ASP 796 N -0.40 0.32 -0.15 0.00 5.19 -0.74 0.26 116.42 120.91 1f68 h ASP 796 Ca 0.07 -0.14 0.00 0.00 -0.62 0.00 0.00 57.03 56.34 1f68 h ASP 796 Cb 0.50 -0.08 -0.01 0.00 0.18 0.00 0.00 39.33 39.92 1f68 h ASP 796 CO -0.25 0.37 0.10 0.25 -3.12 0.00 0.00 179.24 176.59 1f68 h LEU 797 N 0.25 0.17 -1.69 1.55 7.12 -0.64 0.67 115.31 122.75 1f68 h LEU 797 Ca 0.08 -0.01 0.00 0.00 0.13 0.00 0.00 57.88 58.08 1f68 h LEU 797 Cb 0.14 -0.04 -0.01 0.00 -0.53 0.00 0.00 40.66 40.21 1f68 h LEU 797 CO -0.01 0.14 0.18 1.56 -0.13 0.00 0.00 178.44 180.17 1f68 h GLN 798 N 0.20 0.38 -0.74 1.25 4.20 -0.58 -0.99 115.11 118.82 1f68 h GLN 798 Ca 0.05 -0.03 -0.06 0.00 0.06 0.00 0.00 58.65 58.68 1f68 h GLN 798 Cb -0.01 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 27.65 1f68 h GLN 798 CO -0.01 0.26 0.23 -0.09 -0.67 0.00 0.00 178.83 178.55 1f68 h ARG 799 N 0.39 1.16 -0.16 1.46 2.43 0.97 0.19 114.38 120.82 1f68 h ARG 799 Ca 0.10 -0.25 0.05 0.00 -0.81 0.00 0.00 59.98 59.07 1f68 h ARG 799 Cb -0.02 -0.17 -0.06 0.00 -0.42 0.00 0.00 29.97 29.30 1f68 h ARG 799 CO -0.02 0.99 -0.20 0.28 -1.51 0.00 0.00 179.97 179.51 1f68 h VAL 800 N 1.11 0.50 0.30 0.20 2.07 0.38 0.20 116.25 121.00 1f68 h VAL 800 Ca 0.24 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.75 1f68 h VAL 800 Cb 0.32 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 30.57 1f68 h VAL 800 CO -0.01 0.00 -0.21 0.40 0.02 0.00 0.00 177.57 177.77 1f68 h ILE 801 N -0.23 0.55 -0.06 4.57 2.04 -1.02 0.29 117.51 123.64 1f68 h ILE 801 Ca 0.11 0.00 0.04 0.00 1.00 0.00 0.00 64.86 66.01 1f68 h ILE 801 Cb 0.39 0.55 -0.05 0.00 -0.74 0.00 0.00 36.82 36.97 1f68 h ILE 801 CO -0.30 0.00 -0.29 0.00 0.00 0.00 0.00 178.15 177.56 1f68 h ALA 802 N 0.15 -0.37 -0.40 1.87 0.00 -0.43 0.36 119.26 120.44 1f68 h ALA 802 Ca -0.02 0.01 0.08 0.00 0.00 0.00 0.00 54.91 54.98 1f68 h ALA 802 Cb 0.44 0.54 -0.09 0.00 0.00 0.00 0.00 17.79 18.68 1f68 h ALA 802 CO 0.00 -0.78 -0.21 -0.91 0.00 0.00 0.00 179.25 177.35 1f68 h ASN 803 N -0.41 -0.71 -0.11 0.00 2.35 -0.47 0.19 115.58 116.42 1f68 h ASN 803 Ca 0.08 0.16 0.04 0.00 -0.55 0.00 0.00 56.30 56.03 1f68 h ASN 803 Cb 0.52 0.38 -0.06 0.00 0.05 0.00 0.00 38.32 39.21 1f68 h ASN 803 CO -0.29 -0.24 -0.28 0.00 -1.65 0.00 0.00 177.43 174.97 1f68 h ARG 805 N -0.37 0.66 -0.22 0.00 3.08 -0.06 0.10 114.38 117.57 1f68 h ARG 805 Ca 0.09 -0.22 -0.06 0.00 0.07 0.00 0.00 59.98 59.86 1f68 h ARG 805 Cb 0.51 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.50 1f68 h ARG 805 CO -0.32 0.78 -0.09 0.93 -1.07 0.00 0.00 179.97 180.21 1f68 h GLU 806 N 0.59 0.45 -0.04 0.04 3.07 -0.45 -3.34 114.58 114.90 1f68 h GLU 806 Ca 0.10 -0.19 -0.08 0.00 -0.50 0.00 0.00 59.36 58.69 1f68 h GLU 806 Cb 0.60 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.50 1f68 h GLU 806 CO 0.04 0.71 -0.28 -0.92 -1.40 0.00 0.00 179.01 177.16 1f68 h TYR 807 N 0.17 0.36 -3.20 4.33 3.20 -0.64 -3.46 116.97 117.74 1f68 h TYR 807 Ca 0.05 -0.17 -0.53 0.00 3.14 0.00 0.00 58.73 61.23 1f68 h TYR 807 Cb 0.57 -0.05 -0.02 0.00 1.54 0.00 0.00 36.73 38.77 1f68 h TYR 807 CO 0.06 0.92 -0.17 -0.80 -1.64 0.00 0.00 178.16 176.53 1f68 s ASN 808 N -6.33 6.47 0.42 -2.11 0.01 0.34 -5.06 114.94 108.67 1f68 s ASN 808 Ca -0.15 0.70 -0.24 0.00 -0.71 0.00 0.00 52.86 52.46 1f68 s ASN 808 Cb 0.03 -2.14 -0.11 0.00 0.41 0.00 0.00 41.25 39.44 1f68 s ASN 808 CO 0.76 -0.15 0.91 -2.65 -1.51 0.00 0.00 177.10 174.46 1f68 n PRO 809 N -0.72 1.16 -0.25 -0.60 -0.02 -1.26 -4.72 135.00 128.58 1f68 n PRO 809 Ca -0.02 0.42 0.02 0.00 -2.02 0.00 0.00 63.50 61.90 1f68 n PRO 809 Cb 0.53 -1.92 0.15 0.00 -0.02 0.00 0.00 33.50 32.24 1f68 n PRO 809 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 1f68 h PRO 810 N 1.36 0.58 -5.01 0.52 0.13 -1.96 -3.20 132.00 124.42 1f68 h PRO 810 Ca -0.43 -0.04 -0.68 0.00 -0.87 0.00 0.00 66.00 63.98 1f68 h PRO 810 Cb 1.35 -0.13 -0.18 0.00 0.13 0.00 0.00 31.00 32.17 1f68 h PRO 810 CO 0.56 0.39 0.03 0.34 -0.23 0.00 0.00 178.00 179.08 1f68 s ASP 811 N -5.49 6.23 0.14 1.44 2.15 -1.26 -4.71 116.67 115.17 1f68 s ASP 811 Ca -0.13 -0.80 -0.21 0.00 0.43 0.00 0.00 52.55 51.84 1f68 s ASP 811 Cb 0.18 -2.29 0.06 0.00 -0.30 0.00 0.00 42.92 40.58 1f68 s ASP 811 CO 0.76 -0.84 0.53 -0.94 -0.17 0.00 0.00 175.17 174.51 1f68 s SER 812 N 2.48 -0.45 0.18 -0.34 1.04 -1.21 -4.97 113.70 110.43 1f68 s SER 812 Ca 0.16 -0.08 -0.15 0.00 0.48 0.00 0.00 55.95 56.35 1f68 s SER 812 Cb -0.18 0.55 0.14 0.00 0.10 0.00 0.00 66.02 66.63 1f68 s SER 812 CO 0.13 -0.91 1.68 -0.33 0.98 0.00 0.00 173.24 174.79 1f68 h GLU 813 N 2.20 0.06 -0.34 4.02 5.08 -1.95 0.22 114.58 123.87 1f68 h GLU 813 Ca -0.34 -0.00 0.05 0.00 -1.00 0.00 0.00 59.36 58.07 1f68 h GLU 813 Cb 1.28 -0.01 -0.08 0.00 0.50 0.00 0.00 28.75 30.44 1f68 h GLU 813 CO 0.41 0.04 -0.54 1.88 -1.00 0.00 0.00 179.01 179.81 1f68 h TYR 814 N 0.06 -1.62 -0.77 4.33 -1.99 -1.96 0.21 116.97 115.23 1f68 h TYR 814 Ca 0.22 0.08 -0.03 0.00 2.00 0.00 0.00 58.73 61.00 1f68 h TYR 814 Cb 0.33 0.75 -0.04 0.00 2.00 0.00 0.00 36.73 39.78 1f68 h TYR 814 CO -0.33 -0.50 0.36 0.00 -0.00 0.00 0.00 178.16 177.69 1f68 h ARG 816 N 1.09 0.94 -0.39 0.00 2.47 -0.80 0.42 114.38 118.11 1f68 h ARG 816 Ca 0.26 -0.49 0.02 0.00 -1.26 0.00 0.00 59.98 58.52 1f68 h ARG 816 Cb 0.13 0.02 -0.03 0.00 -1.65 0.00 0.00 29.97 28.43 1f68 h ARG 816 CO -0.03 1.15 0.22 0.00 0.56 0.00 0.00 179.97 181.86 1f68 h ALA 818 N 1.19 0.85 -0.14 0.00 0.00 -0.60 0.11 119.26 120.67 1f68 h ALA 818 Ca 0.16 -0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.10 1f68 h ALA 818 Cb 0.04 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1f68 h ALA 818 CO -0.09 0.09 -0.02 0.77 0.00 0.00 0.00 179.25 180.00 1f68 h SER 819 N 0.72 -0.10 -0.31 0.00 0.02 0.01 0.26 113.55 114.16 1f68 h SER 819 Ca 0.27 0.04 0.03 0.00 -0.84 0.00 0.00 61.79 61.29 1f68 h SER 819 Cb 0.10 0.07 -0.03 0.00 0.14 0.00 0.00 62.40 62.68 1f68 h SER 819 CO -0.14 -0.03 0.13 0.00 -1.14 0.00 0.00 176.83 175.65 1f68 h ALA 820 N 1.13 0.36 -0.42 3.77 0.00 -0.34 0.54 119.26 124.30 1f68 h ALA 820 Ca 0.07 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1f68 h ALA 820 Cb 0.09 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1f68 h ALA 820 CO -0.13 -0.26 0.28 1.25 0.00 0.00 0.00 179.25 180.39 1f68 h LEU 821 N 0.28 0.48 0.43 0.00 5.85 -0.50 0.12 115.31 121.98 1f68 h LEU 821 Ca 0.13 -0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 1f68 h LEU 821 Cb 0.07 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 40.97 1f68 h LEU 821 CO -0.11 0.36 -0.26 -0.08 -0.34 0.00 0.00 178.44 178.01 1f68 h GLU 822 N 0.57 -0.63 0.06 1.25 4.81 -0.20 0.12 114.58 120.56 1f68 h GLU 822 Ca 0.15 0.04 0.02 0.00 -0.13 0.00 0.00 59.36 59.45 1f68 h GLU 822 Cb -0.06 0.14 -0.04 0.00 0.63 0.00 0.00 28.75 29.43 1f68 h GLU 822 CO -0.03 -0.42 -0.24 0.87 -0.73 0.00 0.00 179.01 178.46 1f68 h LYS 823 N -0.66 -0.39 -0.17 1.92 1.57 -0.74 0.64 116.57 118.74 1f68 h LYS 823 Ca -0.05 0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.81 1f68 h LYS 823 Cb 0.54 0.09 -0.07 0.00 0.08 0.00 0.00 32.23 32.87 1f68 h LYS 823 CO 0.05 -0.26 -0.42 0.35 -0.57 0.00 0.00 179.45 178.60 1f68 h PHE 824 N -0.41 -1.19 -0.23 -1.35 3.57 -0.85 0.14 116.94 116.62 1f68 h PHE 824 Ca 0.04 0.05 0.06 0.00 3.53 0.00 0.00 57.97 61.65 1f68 h PHE 824 Cb 0.46 0.55 -0.07 0.00 2.79 0.00 0.00 35.95 39.67 1f68 h PHE 824 CO -0.25 -0.47 -0.31 0.35 -2.23 0.00 0.00 178.31 175.40 1f68 h PHE 825 N -0.46 -0.86 -0.55 0.41 3.57 -0.49 -0.17 116.94 118.39 1f68 h PHE 825 Ca 0.09 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.65 1f68 h PHE 825 Cb 0.62 0.41 -0.03 0.00 2.79 0.00 0.00 35.95 39.74 1f68 h PHE 825 CO -0.50 -0.38 0.34 1.88 -2.23 0.00 0.00 178.31 177.42 1f68 h TYR 826 N -0.33 0.65 -0.44 0.41 0.05 -0.29 0.10 116.97 117.11 1f68 h TYR 826 Ca 0.13 0.02 0.06 0.00 0.05 0.00 0.00 58.73 58.98 1f68 h TYR 826 Cb 0.53 -0.21 -0.05 0.00 1.01 0.00 0.00 36.73 38.01 1f68 h TYR 826 CO -0.45 0.38 0.15 0.74 -1.05 0.00 0.00 178.16 177.93 1f68 h PHE 827 N 0.69 0.26 -0.33 4.88 0.04 -0.20 0.25 116.94 122.52 1f68 h PHE 827 Ca 0.21 0.02 -0.00 0.00 2.80 0.00 0.00 57.97 61.01 1f68 h PHE 827 Cb -0.02 -0.05 -0.02 0.00 2.20 0.00 0.00 35.95 38.07 1f68 h PHE 827 CO -0.05 0.08 0.20 0.87 -0.60 0.00 0.00 178.31 178.81 1f68 h LYS 828 N 0.31 0.45 -0.61 1.51 1.57 -0.24 0.16 116.57 119.72 1f68 h LYS 828 Ca 0.21 -0.04 0.09 0.00 -1.87 0.00 0.00 60.65 59.04 1f68 h LYS 828 Cb 0.22 -0.09 -0.07 0.00 0.08 0.00 0.00 32.23 32.36 1f68 h LYS 828 CO -0.23 0.35 0.24 -0.07 -0.57 0.00 0.00 179.45 179.17 1f68 h LEU 829 N 0.42 0.26 0.00 2.94 3.38 -0.39 0.51 115.31 122.43 1f68 h LEU 829 Ca 0.12 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1f68 h LEU 829 Cb 0.02 0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1f68 h LEU 829 CO -0.02 0.16 0.00 0.29 0.09 0.00 0.00 178.44 178.95 1f68 n LYS 830 N -4.97 0.36 0.00 1.13 5.02 0.04 -4.93 118.16 114.80 1f68 n LYS 830 Ca 0.09 0.05 0.00 0.00 -2.02 0.00 0.00 58.31 56.43 1f68 n LYS 830 Cb 0.26 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.77 1f68 n LYS 830 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1f68 n GLU 831 N -1.28 0.00 0.00 1.97 1.02 0.53 -5.05 120.64 117.83 1f68 n GLU 831 Ca 0.12 0.00 0.08 0.00 -0.02 0.00 0.00 57.16 57.33 1f68 n GLU 831 Cb 0.19 0.00 0.45 0.00 -0.02 0.00 0.00 31.44 32.07 1f68 n GLU 831 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72