#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 0.13 -0.33 1.61 3.58 -2.00 0.11 116.42 119.52 1f68 h ASP 731 Ca 0.00 -0.20 -0.03 0.00 0.42 0.00 0.00 57.03 57.22 1f68 h ASP 731 Cb 0.00 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.00 1f68 h ASP 731 CO 0.00 0.30 0.07 1.56 -2.88 0.00 0.00 179.24 178.29 1f68 h GLN 732 N -0.04 0.53 0.22 0.28 7.50 -2.04 0.76 115.11 122.33 1f68 h GLN 732 Ca 0.03 -0.13 0.01 0.00 0.50 0.00 0.00 58.65 59.05 1f68 h GLN 732 Cb 0.21 -0.07 -0.04 0.00 0.05 0.00 0.00 27.48 27.63 1f68 h GLN 732 CO -0.00 0.60 -0.50 1.25 -1.50 0.00 0.00 178.83 178.68 1f68 h LEU 733 N 0.37 -1.47 -0.56 1.46 5.85 -1.97 0.78 115.31 119.78 1f68 h LEU 733 Ca 0.10 0.15 0.11 0.00 0.84 0.00 0.00 57.88 59.08 1f68 h LEU 733 Cb 0.31 0.53 -0.10 0.00 0.37 0.00 0.00 40.66 41.77 1f68 h LEU 733 CO 0.00 -0.58 -0.12 0.22 -0.34 0.00 0.00 178.44 177.63 1f68 h TYR 734 N -0.80 -0.26 -0.39 1.25 5.03 -0.75 0.17 116.97 121.22 1f68 h TYR 734 Ca -0.01 0.05 0.03 0.00 2.58 0.00 0.00 58.73 61.37 1f68 h TYR 734 Cb 0.78 0.20 -0.03 0.00 1.55 0.00 0.00 36.73 39.23 1f68 h TYR 734 CO -0.38 -0.23 0.20 1.15 -1.32 0.00 0.00 178.16 177.58 1f68 h THR 735 N 0.02 0.99 -0.20 1.81 2.02 -0.50 0.21 112.91 117.26 1f68 h THR 735 Ca 0.27 -0.14 0.01 0.00 0.77 0.00 0.00 66.41 67.32 1f68 h THR 735 Cb 0.42 0.54 -0.02 0.00 -1.74 0.00 0.00 68.15 67.36 1f68 h THR 735 CO -0.56 0.07 0.10 0.74 0.37 0.00 0.00 175.52 176.24 1f68 h THR 736 N 0.41 1.00 -0.76 3.16 2.02 0.45 -0.28 112.91 118.91 1f68 h THR 736 Ca 0.16 -0.07 -0.01 0.00 0.77 0.00 0.00 66.41 67.26 1f68 h THR 736 Cb 0.06 0.77 -0.04 0.00 -1.74 0.00 0.00 68.15 67.20 1f68 h THR 736 CO -0.11 0.04 0.43 -0.07 0.37 0.00 0.00 175.52 176.18 1f68 h LEU 737 N 0.21 0.93 -0.17 2.58 3.38 -0.27 0.12 115.31 122.09 1f68 h LEU 737 Ca 0.08 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 1f68 h LEU 737 Cb 0.01 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.52 1f68 h LEU 737 CO -0.05 0.74 0.07 0.50 0.09 0.00 0.00 178.44 179.79 1f68 h LYS 738 N 1.06 0.25 0.03 1.13 3.64 -0.11 0.18 116.57 122.74 1f68 h LYS 738 Ca 0.27 -0.04 0.01 0.00 -1.27 0.00 0.00 60.65 59.62 1f68 h LYS 738 Cb -0.00 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 31.76 1f68 h LYS 738 CO -0.05 0.31 -0.10 -0.91 -2.27 0.00 0.00 179.45 176.43 1f68 h ASN 739 N 0.13 -0.28 -0.24 4.20 2.35 -0.58 0.71 115.58 121.87 1f68 h ASN 739 Ca 0.06 0.04 0.06 0.00 -0.55 0.00 0.00 56.30 55.91 1f68 h ASN 739 Cb 0.15 0.11 -0.07 0.00 0.05 0.00 0.00 38.32 38.57 1f68 h ASN 739 CO -0.01 -0.14 -0.21 0.25 -1.65 0.00 0.00 177.43 175.66 1f68 h LEU 740 N -0.18 -0.69 -0.35 1.61 5.85 -0.65 0.11 115.31 121.01 1f68 h LEU 740 Ca 0.03 0.13 0.04 0.00 0.84 0.00 0.00 57.88 58.91 1f68 h LEU 740 Cb 0.21 0.33 -0.04 0.00 0.37 0.00 0.00 40.66 41.54 1f68 h LEU 740 CO -0.08 -0.25 0.14 0.25 -0.34 0.00 0.00 178.44 178.15 1f68 h LEU 741 N -0.22 0.16 -0.38 2.25 5.85 -0.37 0.96 115.31 123.57 1f68 h LEU 741 Ca 0.14 0.03 0.04 0.00 0.84 0.00 0.00 57.88 58.92 1f68 h LEU 741 Cb 0.43 0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.43 1f68 h LEU 741 CO -0.37 0.13 0.16 0.00 -0.34 0.00 0.00 178.44 178.03 1f68 h ALA 742 N 1.21 0.45 -0.43 1.25 0.00 -0.25 0.93 119.26 122.43 1f68 h ALA 742 Ca 0.15 0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.10 1f68 h ALA 742 Cb 0.11 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1f68 h ALA 742 CO -0.15 -0.22 0.28 1.96 0.00 0.00 0.00 179.25 181.13 1f68 h GLN 743 N 0.34 0.55 0.26 0.00 4.20 -0.23 0.14 115.11 120.37 1f68 h GLN 743 Ca 0.17 -0.03 0.01 0.00 0.06 0.00 0.00 58.65 58.85 1f68 h GLN 743 Cb 0.11 -0.12 -0.03 0.00 0.30 0.00 0.00 27.48 27.74 1f68 h GLN 743 CO -0.14 0.37 -0.33 0.82 -0.67 0.00 0.00 178.83 178.88 1f68 h ILE 744 N 0.57 0.32 -0.85 2.54 2.04 -0.43 -2.18 117.51 119.51 1f68 h ILE 744 Ca 0.16 0.00 0.16 0.00 1.00 0.00 0.00 64.86 66.18 1f68 h ILE 744 Cb -0.05 0.32 -0.10 0.00 -0.74 0.00 0.00 36.82 36.25 1f68 h ILE 744 CO -0.04 0.00 0.42 0.11 0.00 0.00 0.00 178.15 178.64 1f68 h LYS 745 N -0.64 0.56 0.00 2.37 1.57 -0.49 0.13 116.57 120.06 1f68 h LYS 745 Ca -0.00 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1f68 h LYS 745 Cb 0.61 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.79 1f68 h LYS 745 CO -0.10 0.37 -0.06 0.77 -0.57 0.00 0.00 179.45 179.86 1f68 h SER 746 N 0.58 0.00 -2.90 0.86 0.02 -0.26 -3.42 113.55 108.43 1f68 h SER 746 Ca 0.48 0.00 -0.55 0.00 -0.84 0.00 0.00 61.79 60.88 1f68 h SER 746 Cb 0.72 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.26 1f68 h SER 746 CO -0.39 0.06 0.85 -2.28 -1.14 0.00 0.00 176.83 173.93 1f68 s HIS 747 N -4.85 2.80 0.32 3.45 5.04 0.03 -4.91 115.29 117.18 1f68 s HIS 747 Ca -0.05 0.82 0.08 0.00 -1.54 0.00 0.00 55.06 54.37 1f68 s HIS 747 Cb 0.16 -3.65 0.93 0.00 0.04 0.00 0.00 32.58 30.06 1f68 s HIS 747 CO 0.66 -2.40 1.59 -1.35 -2.34 0.00 0.00 174.74 170.91 1f68 h PRO 748 N 7.99 0.06 -1.68 2.88 0.11 -1.85 0.21 132.00 139.73 1f68 h PRO 748 Ca -0.36 -0.00 0.49 0.00 0.11 0.00 0.00 66.00 66.23 1f68 h PRO 748 Cb 1.17 -0.01 -0.07 0.00 0.11 0.00 0.00 31.00 32.20 1f68 h PRO 748 CO 0.91 0.04 1.33 0.77 -0.21 0.00 0.00 178.00 180.85 1f68 h SER 749 N 0.07 0.00 -0.22 -2.05 0.02 -1.90 -0.15 113.55 109.31 1f68 h SER 749 Ca 0.67 0.00 0.03 0.00 -0.84 0.00 0.00 61.79 61.65 1f68 h SER 749 Cb 1.52 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 64.05 1f68 h SER 749 CO -0.81 0.00 0.15 0.00 -1.14 0.00 0.00 176.83 175.04 1f68 h ALA 750 N 0.91 2.02 -0.99 3.77 0.00 -1.18 -3.37 119.26 120.41 1f68 h ALA 750 Ca 0.80 -0.01 0.22 0.00 0.00 0.00 0.00 54.91 55.92 1f68 h ALA 750 Cb 3.46 -0.04 -0.19 0.00 0.00 0.00 0.00 17.79 21.02 1f68 h ALA 750 CO -0.01 -0.06 -0.17 -2.67 0.00 0.00 0.00 179.25 176.35 1f68 n TRP 751 N -4.50 0.44 0.23 0.00 4.27 -0.07 -0.50 117.44 117.32 1f68 n TRP 751 Ca 0.01 1.21 0.11 0.00 -3.89 0.00 0.00 57.50 54.95 1f68 n TRP 751 Cb 0.19 -1.13 0.46 0.00 -1.36 0.00 0.00 31.31 29.47 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 -0.37 -2.67 0.11 -1.86 -3.28 132.00 123.94 1f68 h PRO 752 Ca 0.52 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.63 1f68 h PRO 752 Cb 0.88 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.99 1f68 h PRO 752 CO -1.00 0.18 0.00 1.19 -0.21 0.00 0.00 178.00 178.16 1f68 n PHE 753 N -3.29 1.19 0.35 0.65 3.72 0.35 -4.65 117.46 115.77 1f68 n PHE 753 Ca 0.01 -0.78 -0.14 0.00 -0.05 0.00 0.00 57.45 56.49 1f68 n PHE 753 Cb 0.43 -0.32 -0.07 0.00 -0.94 0.00 0.00 39.48 38.58 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 2.51 -0.86 -6.21 -1.08 2.86 -1.59 0.11 114.93 110.67 1f68 h MET 754 Ca 0.00 0.06 -0.46 0.00 -2.06 0.00 0.00 59.70 57.23 1f68 h MET 754 Cb 1.49 0.20 -0.01 0.00 0.06 0.00 0.00 31.60 33.34 1f68 h MET 754 CO 0.26 -0.58 -0.42 -1.21 1.06 0.00 0.00 176.91 176.03 1f68 s GLU 755 N -4.66 3.44 0.40 1.72 0.41 -1.26 -0.42 118.70 118.32 1f68 s GLU 755 Ca -0.13 -0.72 -0.27 0.00 -0.41 0.00 0.00 54.97 53.44 1f68 s GLU 755 Cb 0.01 -2.88 -0.10 0.00 -1.78 0.00 0.00 34.13 29.39 1f68 s GLU 755 CO 0.39 0.42 1.42 -1.25 -0.49 0.00 0.00 175.26 175.74 1f68 s PRO 756 N -3.97 3.97 -0.97 0.39 0.04 -1.26 -4.82 135.00 128.39 1f68 s PRO 756 Ca 0.34 2.41 -0.24 0.00 0.04 0.00 0.00 61.00 63.56 1f68 s PRO 756 Cb -0.09 -2.84 -0.01 0.00 0.04 0.00 0.00 34.50 31.60 1f68 s PRO 756 CO 0.29 -0.58 1.76 0.08 0.04 0.00 0.00 177.00 178.59 1f68 s VAL 757 N -1.17 3.64 0.76 -0.36 1.01 -1.26 -4.96 120.40 118.05 1f68 s VAL 757 Ca 0.56 -0.57 -0.12 0.00 0.00 0.00 0.00 61.98 61.85 1f68 s VAL 757 Cb -0.43 -4.44 0.05 0.00 0.00 0.00 0.00 36.38 31.55 1f68 s VAL 757 CO 0.57 -1.34 1.12 -0.54 0.00 0.00 0.00 175.10 174.91 1f68 s LYS 758 N 6.17 2.40 0.33 2.72 1.02 -1.26 -4.78 119.74 126.34 1f68 s LYS 758 Ca 0.61 0.40 0.08 0.00 0.02 0.00 0.00 55.97 57.08 1f68 s LYS 758 Cb -0.04 -1.97 0.79 0.00 -0.52 0.00 0.00 37.83 36.09 1f68 s LYS 758 CO -0.03 -1.35 1.83 0.87 -0.92 0.00 0.00 175.35 175.75 1f68 h LYS 759 N -0.88 0.70 -0.54 1.68 1.57 -1.92 0.22 116.57 117.41 1f68 h LYS 759 Ca -0.46 -0.04 0.06 0.00 -1.87 0.00 0.00 60.65 58.34 1f68 h LYS 759 Cb 1.28 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 33.40 1f68 h LYS 759 CO 0.63 0.47 0.36 0.66 -0.57 0.00 0.00 179.45 181.00 1f68 h SER 760 N 0.72 0.42 0.06 0.86 4.64 -1.98 -2.07 113.55 116.21 1f68 h SER 760 Ca 0.51 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.73 1f68 h SER 760 Cb 0.83 -0.09 0.01 0.00 -0.31 0.00 0.00 62.40 62.84 1f68 h SER 760 CO -0.28 0.28 -0.48 -0.33 -0.87 0.00 0.00 176.83 175.15 1f68 h GLU 761 N 0.48 0.13 -1.28 4.77 4.39 -0.99 -3.46 114.58 118.62 1f68 h GLU 761 Ca 0.23 -0.22 -0.08 0.00 0.34 0.00 0.00 59.36 59.63 1f68 h GLU 761 Cb 0.31 0.08 -0.24 0.00 -0.10 0.00 0.00 28.75 28.80 1f68 h GLU 761 CO -0.06 1.11 -0.46 0.00 -1.16 0.00 0.00 179.01 178.43 1f68 s ALA 762 N -2.32 -1.90 0.17 3.43 0.00 -0.30 -5.01 121.76 115.83 1f68 s ALA 762 Ca -0.18 0.52 -0.13 0.00 0.00 0.00 0.00 51.96 52.17 1f68 s ALA 762 Cb -0.00 -2.40 0.08 0.00 0.00 0.00 0.00 23.12 20.79 1f68 s ALA 762 CO 0.74 -1.89 1.80 -1.00 0.00 0.00 0.00 175.76 175.40 1f68 h PRO 763 N 7.82 0.79 -1.11 0.00 0.13 -1.61 -1.16 132.00 136.86 1f68 h PRO 763 Ca -0.02 -0.08 0.32 0.00 -0.87 0.00 0.00 66.00 65.35 1f68 h PRO 763 Cb 1.16 -0.16 -0.04 0.00 0.13 0.00 0.00 31.00 32.08 1f68 h PRO 763 CO 0.18 0.59 0.80 0.38 -0.23 0.00 0.00 178.00 179.72 1f68 h ASP 764 N 0.77 0.00 -0.90 1.44 2.03 -1.96 0.57 116.42 118.37 1f68 h ASP 764 Ca 0.20 0.00 0.16 0.00 -0.73 0.00 0.00 57.03 56.67 1f68 h ASP 764 Cb 0.02 0.00 -0.07 0.00 -0.83 0.00 0.00 39.33 38.44 1f68 h ASP 764 CO -0.04 0.00 0.58 0.22 -1.03 0.00 0.00 179.24 178.97 1f68 h TYR 765 N 0.00 0.75 0.00 4.15 5.03 -1.57 0.56 116.97 125.88 1f68 h TYR 765 Ca 0.53 0.02 0.00 0.00 2.58 0.00 0.00 58.73 61.86 1f68 h TYR 765 Cb 2.13 -0.23 0.00 0.00 1.55 0.00 0.00 36.73 40.18 1f68 h TYR 765 CO 0.00 0.24 0.00 0.66 -1.32 0.00 0.00 178.16 177.74 1f68 n TYR 766 N -4.56 0.70 -0.08 -3.82 4.02 0.19 0.43 117.16 114.03 1f68 n TYR 766 Ca 0.18 0.20 -0.14 0.00 -0.01 0.00 0.00 57.90 58.14 1f68 n TYR 766 Cb 0.55 -0.83 -0.11 0.00 -0.02 0.00 0.00 39.34 38.92 1f68 n TYR 766 CO 0.00 0.00 0.00 0.93 -1.01 0.00 0.00 176.86 176.78 1f68 h GLU 767 N 0.00 0.00 0.00 -0.72 5.08 -1.04 -3.34 114.58 114.56 1f68 h GLU 767 Ca 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1f68 h GLU 767 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 1f68 h GLU 767 CO 0.00 0.86 -0.00 0.28 -1.00 0.00 0.00 179.01 179.15 1f68 h VAL 768 N -1.00 1.69 -2.37 3.13 2.07 -1.06 -3.39 116.25 115.32 1f68 h VAL 768 Ca -0.08 -2.24 -0.66 0.00 0.82 0.00 0.00 66.70 64.53 1f68 h VAL 768 Cb 0.95 3.18 -0.38 0.00 -1.52 0.00 0.00 31.29 33.53 1f68 h VAL 768 CO -0.05 0.57 -0.20 -0.38 0.02 0.00 0.00 177.57 177.53 1f68 n ILE 769 N -4.63 3.37 0.28 4.57 2.08 0.17 -4.91 119.36 120.29 1f68 n ILE 769 Ca -0.09 -5.49 0.18 0.00 0.56 0.00 0.00 62.75 57.91 1f68 n ILE 769 Cb 0.45 -1.96 0.94 0.00 -0.75 0.00 0.00 39.64 38.33 1f68 n ILE 769 CO 0.00 0.00 0.00 0.03 0.56 0.00 0.00 176.55 177.14 1f68 h ARG 770 N 4.27 0.00 -3.67 0.38 -0.00 -1.69 -3.34 114.38 110.33 1f68 h ARG 770 Ca 0.21 0.00 -0.77 0.00 -0.50 0.00 0.00 59.98 58.92 1f68 h ARG 770 Cb 0.60 0.00 -0.29 0.00 0.00 0.00 0.00 29.97 30.29 1f68 h ARG 770 CO 0.97 0.00 0.10 -0.06 0.00 0.00 0.00 179.97 180.98 1f68 s PHE 771 N -4.35 3.85 0.59 3.04 0.08 -1.26 -4.99 117.98 114.95 1f68 s PHE 771 Ca -0.04 -2.39 -0.18 0.00 0.12 0.00 0.00 56.93 54.44 1f68 s PHE 771 Cb 0.13 -3.67 -0.04 0.00 -0.57 0.00 0.00 43.02 38.87 1f68 s PHE 771 CO 0.43 -0.93 1.13 -1.25 -0.10 0.00 0.00 175.22 174.50 1f68 s PRO 772 N -0.40 3.13 -0.03 0.24 0.04 -1.25 -5.01 135.00 131.72 1f68 s PRO 772 Ca 0.22 1.57 -0.29 0.00 0.04 0.00 0.00 61.00 62.54 1f68 s PRO 772 Cb -0.11 -1.98 0.09 0.00 0.04 0.00 0.00 34.50 32.54 1f68 s PRO 772 CO -0.08 -1.02 0.80 -1.50 0.04 0.00 0.00 177.00 175.24 1f68 s ILE 773 N -1.92 0.00 0.00 0.56 1.10 -1.26 -5.11 121.20 114.57 1f68 s ILE 773 Ca 0.72 0.00 0.00 0.00 -0.51 0.00 0.00 60.65 60.86 1f68 s ILE 773 Cb -0.24 -1.00 0.00 0.00 0.15 0.00 0.00 42.46 41.37 1f68 s ILE 773 CO 0.32 0.00 0.00 -0.90 -2.11 0.00 0.00 174.94 172.25 1f68 n ASP 774 N 0.32 0.00 -0.07 4.50 5.68 -1.26 -4.81 116.55 120.92 1f68 n ASP 774 Ca -0.14 0.00 -0.08 0.00 -0.50 0.00 0.00 54.79 54.08 1f68 n ASP 774 Cb 0.60 0.00 0.09 0.00 -1.14 0.00 0.00 41.12 40.67 1f68 n ASP 774 CO 0.00 0.00 0.00 -0.07 -1.33 0.00 0.00 177.20 175.80 1f68 h LEU 775 N 0.00 0.74 0.15 -2.12 3.38 -0.67 0.17 115.31 116.96 1f68 h LEU 775 Ca 0.00 -0.28 0.01 0.00 0.09 0.00 0.00 57.88 57.70 1f68 h LEU 775 Cb 0.00 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.53 1f68 h LEU 775 CO 0.00 0.97 -0.19 0.50 0.09 0.00 0.00 178.44 179.81 1f68 h LYS 776 N 0.62 -0.37 -0.82 1.13 3.64 -0.96 0.03 116.57 119.84 1f68 h LYS 776 Ca 0.08 0.03 0.10 0.00 -1.27 0.00 0.00 60.65 59.58 1f68 h LYS 776 Cb 0.78 0.09 -0.07 0.00 -0.41 0.00 0.00 32.23 32.61 1f68 h LYS 776 CO 0.06 -0.25 0.46 1.15 -2.27 0.00 0.00 179.45 178.60 1f68 h THR 777 N -0.39 0.89 -0.51 1.00 2.02 -1.66 0.15 112.91 114.41 1f68 h THR 777 Ca 0.01 -0.26 0.09 0.00 0.77 0.00 0.00 66.41 67.02 1f68 h THR 777 Cb 0.38 0.06 -0.07 0.00 -1.74 0.00 0.00 68.15 66.78 1f68 h THR 777 CO -0.07 0.14 0.09 0.24 0.37 0.00 0.00 175.52 176.28 1f68 h MET 778 N 0.76 0.21 -0.12 6.66 2.86 -0.27 0.78 114.93 125.81 1f68 h MET 778 Ca 0.40 -0.01 0.03 0.00 -2.06 0.00 0.00 59.70 58.05 1f68 h MET 778 Cb 0.39 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 31.98 1f68 h MET 778 CO -0.26 0.14 -0.04 1.15 1.06 0.00 0.00 176.91 178.97 1f68 h THR 779 N 0.22 0.86 -0.13 2.22 2.02 0.12 0.89 112.91 119.11 1f68 h THR 779 Ca 0.26 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.47 1f68 h THR 779 Cb 0.36 0.86 -0.03 0.00 -1.74 0.00 0.00 68.15 67.61 1f68 h THR 779 CO -0.35 0.00 -0.04 -0.33 0.37 0.00 0.00 175.52 175.17 1f68 h GLU 780 N -0.01 -0.02 -0.26 6.66 4.39 -0.13 0.73 114.58 125.95 1f68 h GLU 780 Ca 0.06 0.00 0.04 0.00 0.34 0.00 0.00 59.36 59.80 1f68 h GLU 780 Cb 0.10 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.72 1f68 h GLU 780 CO -0.13 -0.01 0.04 0.00 -1.16 0.00 0.00 179.01 177.75 1f68 h ARG 781 N -0.02 0.13 0.30 2.33 3.08 -0.64 0.13 114.38 119.70 1f68 h ARG 781 Ca 0.06 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.11 1f68 h ARG 781 Cb 0.11 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 30.11 1f68 h ARG 781 CO -0.14 0.09 -0.37 1.25 -1.07 0.00 0.00 179.97 179.72 1f68 h LEU 782 N 0.14 -1.04 -1.06 3.04 5.85 -0.47 0.35 115.31 122.11 1f68 h LEU 782 Ca 0.12 0.10 0.14 0.00 0.84 0.00 0.00 57.88 59.08 1f68 h LEU 782 Cb 0.13 0.36 -0.09 0.00 0.37 0.00 0.00 40.66 41.43 1f68 h LEU 782 CO -0.16 -0.50 0.62 0.03 -0.34 0.00 0.00 178.44 178.09 1f68 h ARG 783 N -0.73 0.86 -0.57 1.25 2.47 -0.61 0.97 114.38 118.01 1f68 h ARG 783 Ca -0.01 -0.05 0.00 0.00 -1.26 0.00 0.00 59.98 58.66 1f68 h ARG 783 Cb 0.68 -0.19 0.00 0.00 -1.65 0.00 0.00 29.97 28.80 1f68 h ARG 783 CO -0.11 0.57 0.00 0.43 0.56 0.00 0.00 179.97 181.42 1f68 n SER 784 N -4.65 0.57 -2.46 7.04 7.64 0.44 -4.87 113.62 117.33 1f68 n SER 784 Ca 0.20 -1.97 -0.20 0.00 1.01 0.00 0.00 58.87 57.92 1f68 n SER 784 Cb 0.44 -0.29 -0.01 0.00 -1.01 0.00 0.00 64.21 63.35 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 -0.21 -2.03 -0.11 1.43 5.12 0.34 -4.88 116.66 116.31 1f68 n ARG 785 Ca 0.00 0.93 -0.09 0.00 -1.93 0.00 0.00 57.85 56.76 1f68 n ARG 785 Cb 0.14 -5.60 -0.02 0.00 -1.16 0.00 0.00 32.46 25.82 1f68 n ARG 785 CO 0.00 0.00 0.00 -0.92 -1.93 0.00 0.00 177.63 174.78 1f68 h TYR 786 N -0.11 0.51 -0.02 -1.55 5.03 -1.11 -3.33 116.97 116.39 1f68 h TYR 786 Ca -0.46 -0.03 -0.68 0.00 2.58 0.00 0.00 58.73 60.14 1f68 h TYR 786 Cb 1.34 -0.16 0.01 0.00 1.55 0.00 0.00 36.73 39.48 1f68 h TYR 786 CO 0.58 0.45 3.67 0.66 -1.32 0.00 0.00 178.16 182.20 1f68 n TYR 787 N -4.73 2.68 0.03 -3.82 4.01 -1.26 -4.57 117.16 109.50 1f68 n TYR 787 Ca -0.01 -3.07 0.04 0.00 -0.16 0.00 0.00 57.90 54.70 1f68 n TYR 787 Cb 0.12 -2.50 0.44 0.00 -0.31 0.00 0.00 39.34 37.08 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 3.23 1.10 -3.30 -0.72 -1.51 -1.98 -3.41 116.25 109.65 1f68 h VAL 788 Ca 0.80 -0.20 -0.54 0.00 -1.23 0.00 0.00 66.70 65.53 1f68 h VAL 788 Cb 0.37 0.58 -0.35 0.00 -2.13 0.00 0.00 31.29 29.75 1f68 h VAL 788 CO 1.81 0.10 -0.82 0.42 -1.23 0.00 0.00 177.57 177.85 1f68 s THR 789 N -5.42 1.23 0.36 7.19 -4.23 -1.26 -4.97 115.64 108.53 1f68 s THR 789 Ca -0.08 -0.48 0.18 0.00 -1.18 0.00 0.00 61.69 60.13 1f68 s THR 789 Cb 0.17 -1.15 0.35 0.00 1.34 0.00 0.00 72.50 73.21 1f68 s THR 789 CO 0.73 0.39 1.59 -0.09 -0.54 0.00 0.00 174.62 176.70 1f68 h ARG 790 N 7.44 0.06 -1.02 3.99 2.43 -1.98 0.41 114.38 125.71 1f68 h ARG 790 Ca -0.31 -0.00 0.25 0.00 -0.81 0.00 0.00 59.98 59.11 1f68 h ARG 790 Cb 1.17 -0.01 -0.11 0.00 -0.42 0.00 0.00 29.97 30.59 1f68 h ARG 790 CO 0.46 0.04 0.62 0.87 -1.51 0.00 0.00 179.97 180.45 1f68 h LYS 791 N 0.06 0.52 -0.62 0.20 1.79 -1.96 0.27 116.57 116.83 1f68 h LYS 791 Ca 0.81 -0.03 -0.06 0.00 -2.18 0.00 0.00 60.65 59.19 1f68 h LYS 791 Cb 2.08 -0.12 -0.03 0.00 -1.58 0.00 0.00 32.23 32.58 1f68 h LYS 791 CO -0.75 0.34 0.16 -0.07 -1.08 0.00 0.00 179.45 178.06 1f68 h LEU 792 N 0.54 0.90 -0.14 2.94 3.38 -1.30 0.11 115.31 121.73 1f68 h LEU 792 Ca 0.63 -0.17 -0.02 0.00 0.09 0.00 0.00 57.88 58.41 1f68 h LEU 792 Cb 1.30 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.80 1f68 h LEU 792 CO -0.42 0.87 0.02 0.15 0.09 0.00 0.00 178.44 179.15 1f68 h PHE 793 N 0.93 0.25 -0.55 1.13 3.04 -0.65 0.64 116.94 121.72 1f68 h PHE 793 Ca 0.20 -0.04 0.08 0.00 3.98 0.00 0.00 57.97 62.20 1f68 h PHE 793 Cb 0.31 -0.07 -0.07 0.00 2.56 0.00 0.00 35.95 38.69 1f68 h PHE 793 CO 0.02 0.42 0.18 0.28 -2.02 0.00 0.00 178.31 177.20 1f68 h VAL 794 N 0.00 0.78 0.77 1.41 2.07 -0.73 0.13 116.25 120.69 1f68 h VAL 794 Ca 0.04 -0.12 -0.04 0.00 0.82 0.00 0.00 66.70 67.40 1f68 h VAL 794 Cb 0.31 0.40 0.01 0.00 -1.52 0.00 0.00 31.29 30.49 1f68 h VAL 794 CO 0.00 0.06 -0.37 0.00 0.02 0.00 0.00 177.57 177.29 1f68 h ALA 795 N 1.38 -1.04 -0.62 1.67 0.00 -0.71 -2.49 119.26 117.45 1f68 h ALA 795 Ca 0.27 -0.24 0.01 0.00 0.00 0.00 0.00 54.91 54.95 1f68 h ALA 795 Cb 0.32 0.40 -0.03 0.00 0.00 0.00 0.00 17.79 18.48 1f68 h ALA 795 CO -0.29 -1.04 0.41 -0.44 0.00 0.00 0.00 179.25 177.90 1f68 h ASP 796 N -1.14 0.71 0.33 0.00 5.19 -0.50 0.19 116.42 121.20 1f68 h ASP 796 Ca -0.11 -0.02 -0.01 0.00 -0.62 0.00 0.00 57.03 56.28 1f68 h ASP 796 Cb 0.81 -0.18 -0.01 0.00 0.18 0.00 0.00 39.33 40.13 1f68 h ASP 796 CO 0.17 0.52 -0.25 0.25 -3.12 0.00 0.00 179.24 176.81 1f68 h LEU 797 N 0.84 -0.66 -2.05 1.55 7.12 -0.84 -2.21 115.31 119.06 1f68 h LEU 797 Ca 0.23 0.05 0.02 0.00 0.13 0.00 0.00 57.88 58.31 1f68 h LEU 797 Cb -0.10 0.21 -0.00 0.00 -0.53 0.00 0.00 40.66 40.24 1f68 h LEU 797 CO -0.05 -0.38 0.05 1.56 -0.13 0.00 0.00 178.44 179.48 1f68 h GLN 798 N -0.58 0.00 -0.56 1.25 4.20 -0.90 0.97 115.11 119.49 1f68 h GLN 798 Ca -0.02 0.00 0.06 0.00 0.06 0.00 0.00 58.65 58.74 1f68 h GLN 798 Cb 0.51 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.26 1f68 h GLN 798 CO -0.01 0.00 0.37 -0.09 -0.67 0.00 0.00 178.83 178.44 1f68 h ARG 799 N 0.00 0.52 0.15 1.46 2.43 -0.02 0.17 114.38 119.10 1f68 h ARG 799 Ca 0.03 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1f68 h ARG 799 Cb 0.13 -0.12 -0.00 0.00 -0.42 0.00 0.00 29.97 29.56 1f68 h ARG 799 CO -0.00 0.34 -0.10 0.28 -1.51 0.00 0.00 179.97 178.98 1f68 h VAL 800 N 0.53 0.79 -0.43 0.20 2.07 -0.61 0.12 116.25 118.92 1f68 h VAL 800 Ca 0.24 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.77 1f68 h VAL 800 Cb 0.28 0.79 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 1f68 h VAL 800 CO -0.07 0.00 0.28 0.40 0.02 0.00 0.00 177.57 178.20 1f68 h ILE 801 N -0.25 1.11 0.44 4.57 2.04 -1.30 0.15 117.51 124.26 1f68 h ILE 801 Ca -0.01 -0.20 -0.01 0.00 1.00 0.00 0.00 64.86 65.64 1f68 h ILE 801 Cb 0.21 0.48 -0.02 0.00 -0.74 0.00 0.00 36.82 36.75 1f68 h ILE 801 CO 0.01 0.10 -0.43 0.00 0.00 0.00 0.00 178.15 177.83 1f68 h ALA 802 N 1.16 -0.96 -0.50 1.87 0.00 -0.54 -0.39 119.26 119.90 1f68 h ALA 802 Ca 0.16 -0.16 0.10 0.00 0.00 0.00 0.00 54.91 55.01 1f68 h ALA 802 Cb -0.06 0.62 -0.10 0.00 0.00 0.00 0.00 17.79 18.25 1f68 h ALA 802 CO -0.04 -1.08 -0.23 -0.91 0.00 0.00 0.00 179.25 176.99 1f68 h ASN 803 N -0.88 -0.81 -0.01 0.00 4.21 -0.49 0.20 115.58 117.80 1f68 h ASN 803 Ca -0.04 0.18 0.03 0.00 1.21 0.00 0.00 56.30 57.69 1f68 h ASN 803 Cb 0.78 0.44 -0.05 0.00 -1.12 0.00 0.00 38.32 38.37 1f68 h ASN 803 CO -0.06 -0.25 -0.30 0.00 -1.29 0.00 0.00 177.43 175.52 1f68 h ARG 805 N -0.44 0.67 -0.24 0.00 3.08 -0.15 0.13 114.38 117.43 1f68 h ARG 805 Ca 0.06 -0.20 -0.03 0.00 0.07 0.00 0.00 59.98 59.89 1f68 h ARG 805 Cb 0.53 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.50 1f68 h ARG 805 CO -0.26 0.74 0.04 0.93 -1.07 0.00 0.00 179.97 180.35 1f68 h GLU 806 N 0.62 0.39 -0.02 0.04 5.08 -0.42 -3.34 114.58 116.93 1f68 h GLU 806 Ca 0.12 -0.10 -0.08 0.00 -1.00 0.00 0.00 59.36 58.29 1f68 h GLU 806 Cb 0.50 -0.05 0.01 0.00 0.50 0.00 0.00 28.75 29.71 1f68 h GLU 806 CO 0.03 0.52 -0.31 -0.92 -1.00 0.00 0.00 179.01 177.33 1f68 h TYR 807 N 0.20 0.35 -2.71 4.33 3.20 -0.55 -3.46 116.97 118.33 1f68 h TYR 807 Ca 0.07 -0.18 -0.67 0.00 3.14 0.00 0.00 58.73 61.10 1f68 h TYR 807 Cb 0.31 -0.04 -0.07 0.00 1.54 0.00 0.00 36.73 38.47 1f68 h TYR 807 CO 0.02 0.95 -0.49 -0.80 -1.64 0.00 0.00 178.16 176.20 1f68 s ASN 808 N -6.37 6.30 0.33 -2.11 0.01 0.42 -5.07 114.94 108.44 1f68 s ASN 808 Ca -0.15 0.43 -0.27 0.00 -0.71 0.00 0.00 52.86 52.16 1f68 s ASN 808 Cb 0.02 -2.02 -0.13 0.00 0.41 0.00 0.00 41.25 39.53 1f68 s ASN 808 CO 0.76 0.39 0.92 -2.65 -1.51 0.00 0.00 177.10 175.01 1f68 n PRO 809 N 1.86 1.18 -0.27 -0.60 -0.02 -1.26 -4.62 135.00 131.27 1f68 n PRO 809 Ca -0.19 0.42 0.03 0.00 -2.02 0.00 0.00 63.50 61.74 1f68 n PRO 809 Cb 0.55 -1.79 0.10 0.00 -0.02 0.00 0.00 33.50 32.34 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 1.70 0.01 -5.65 0.52 0.11 -1.96 -2.76 132.00 123.96 1f68 h PRO 810 Ca -0.40 -0.00 -0.50 0.00 0.11 0.00 0.00 66.00 65.21 1f68 h PRO 810 Cb 1.35 -0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.40 1f68 h PRO 810 CO 0.58 0.00 1.63 -3.47 -0.21 0.00 0.00 178.00 176.54 1f68 n ASP 811 N -5.50 3.98 -3.72 -2.05 2.03 -1.26 -4.51 116.55 105.52 1f68 n ASP 811 Ca 0.12 -2.81 -0.13 0.00 0.52 0.00 0.00 54.79 52.49 1f68 n ASP 811 Cb 0.41 -1.75 -0.07 0.00 -0.72 0.00 0.00 41.12 38.99 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 5.37 -0.22 0.28 1.67 1.04 -1.04 -5.02 113.70 115.78 1f68 s SER 812 Ca 0.61 -0.00 0.00 0.00 0.48 0.00 0.00 55.95 57.04 1f68 s SER 812 Cb 0.02 0.37 0.52 0.00 0.10 0.00 0.00 66.02 67.03 1f68 s SER 812 CO 0.11 -0.58 1.84 -0.33 0.98 0.00 0.00 173.24 175.26 1f68 h GLU 813 N 3.32 1.00 0.26 4.02 3.07 -1.90 0.62 114.58 124.97 1f68 h GLU 813 Ca -0.31 -0.06 -0.00 0.00 -0.50 0.00 0.00 59.36 58.49 1f68 h GLU 813 Cb 1.19 -0.22 -0.01 0.00 -0.84 0.00 0.00 28.75 28.86 1f68 h GLU 813 CO 0.43 0.66 -0.21 1.88 -1.40 0.00 0.00 179.01 180.37 1f68 h TYR 814 N 1.03 -0.56 -0.61 4.33 0.05 -1.95 0.21 116.97 119.46 1f68 h TYR 814 Ca 0.48 0.00 -0.04 0.00 0.05 0.00 0.00 58.73 59.23 1f68 h TYR 814 Cb 0.42 0.21 -0.03 0.00 1.01 0.00 0.00 36.73 38.35 1f68 h TYR 814 CO -0.00 -0.32 0.24 0.00 -1.05 0.00 0.00 178.16 177.02 1f68 h ARG 816 N 0.85 0.01 -0.33 0.00 3.08 -0.78 0.92 114.38 118.13 1f68 h ARG 816 Ca 0.20 -0.00 0.03 0.00 0.07 0.00 0.00 59.98 60.28 1f68 h ARG 816 Cb 0.21 -0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.23 1f68 h ARG 816 CO -0.02 0.01 0.15 0.00 -1.07 0.00 0.00 179.97 179.05 1f68 h ALA 818 N 1.18 0.89 -0.50 0.00 0.00 -0.46 0.15 119.26 120.52 1f68 h ALA 818 Ca 0.14 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 1f68 h ALA 818 Cb 0.06 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1f68 h ALA 818 CO -0.10 0.21 0.16 0.77 0.00 0.00 0.00 179.25 180.28 1f68 h SER 819 N 0.85 0.72 -0.50 0.00 0.02 -0.19 0.22 113.55 114.67 1f68 h SER 819 Ca 0.27 -0.21 0.02 0.00 -0.84 0.00 0.00 61.79 61.04 1f68 h SER 819 Cb 0.01 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.32 1f68 h SER 819 CO -0.10 0.74 0.30 0.00 -1.14 0.00 0.00 176.83 176.63 1f68 h ALA 820 N 1.01 0.65 -0.38 3.77 0.00 -0.34 0.25 119.26 124.22 1f68 h ALA 820 Ca 0.16 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.09 1f68 h ALA 820 Cb 0.27 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1f68 h ALA 820 CO -0.01 0.00 0.17 1.25 0.00 0.00 0.00 179.25 180.67 1f68 h LEU 821 N 0.60 0.24 0.27 0.00 5.85 -0.29 0.42 115.31 122.40 1f68 h LEU 821 Ca 0.20 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.95 1f68 h LEU 821 Cb 0.02 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 1f68 h LEU 821 CO -0.09 0.18 -0.26 -0.08 -0.34 0.00 0.00 178.44 177.84 1f68 h GLU 822 N 0.36 -0.54 0.01 1.25 4.81 -0.15 0.23 114.58 120.56 1f68 h GLU 822 Ca 0.16 0.04 0.02 0.00 -0.13 0.00 0.00 59.36 59.45 1f68 h GLU 822 Cb 0.09 0.12 -0.03 0.00 0.63 0.00 0.00 28.75 29.57 1f68 h GLU 822 CO -0.13 -0.36 -0.13 0.87 -0.73 0.00 0.00 179.01 178.53 1f68 h LYS 823 N -0.56 -0.22 -0.27 1.92 1.57 -0.75 1.00 116.57 119.27 1f68 h LYS 823 Ca -0.01 0.01 0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1f68 h LYS 823 Cb 0.51 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.83 1f68 h LYS 823 CO -0.05 -0.14 0.02 0.35 -0.57 0.00 0.00 179.45 179.06 1f68 h PHE 824 N -0.22 0.03 -0.05 -1.35 3.57 -0.78 0.39 116.94 118.52 1f68 h PHE 824 Ca 0.04 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.59 1f68 h PHE 824 Cb 0.28 0.03 -0.03 0.00 2.79 0.00 0.00 35.95 39.01 1f68 h PHE 824 CO -0.18 -0.01 -0.14 0.35 -2.23 0.00 0.00 178.31 176.09 1f68 h PHE 825 N 0.11 -0.36 -0.55 0.41 3.57 -0.18 0.13 116.94 120.08 1f68 h PHE 825 Ca 0.13 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.67 1f68 h PHE 825 Cb 0.15 0.17 -0.04 0.00 2.79 0.00 0.00 35.95 39.02 1f68 h PHE 825 CO -0.19 -0.21 0.32 1.88 -2.23 0.00 0.00 178.31 177.89 1f68 h TYR 826 N -0.21 0.60 -0.29 0.41 0.05 -0.49 0.14 116.97 117.18 1f68 h TYR 826 Ca 0.06 0.02 0.07 0.00 0.05 0.00 0.00 58.73 58.93 1f68 h TYR 826 Cb 0.30 -0.19 -0.07 0.00 1.01 0.00 0.00 36.73 37.78 1f68 h TYR 826 CO -0.22 0.33 -0.18 0.35 -1.05 0.00 0.00 178.16 177.39 1f68 h PHE 827 N 0.63 -0.44 -0.67 4.88 3.57 -0.40 0.84 116.94 125.35 1f68 h PHE 827 Ca 0.23 0.04 0.04 0.00 3.53 0.00 0.00 57.97 61.80 1f68 h PHE 827 Cb 0.06 0.24 -0.05 0.00 2.79 0.00 0.00 35.95 38.99 1f68 h PHE 827 CO -0.07 -0.25 0.40 0.87 -2.23 0.00 0.00 178.31 177.03 1f68 h LYS 828 N -0.15 0.74 -0.55 1.11 1.79 0.25 0.41 116.57 120.18 1f68 h LYS 828 Ca 0.15 -0.04 0.04 0.00 -2.18 0.00 0.00 60.65 58.61 1f68 h LYS 828 Cb 0.38 -0.17 -0.04 0.00 -1.58 0.00 0.00 32.23 30.82 1f68 h LYS 828 CO -0.38 0.49 0.31 -0.07 -1.08 0.00 0.00 179.45 178.72 1f68 h LEU 829 N 0.76 0.48 -0.52 2.94 3.38 -0.16 0.22 115.31 122.42 1f68 h LEU 829 Ca 0.28 0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.27 1f68 h LEU 829 Cb 0.08 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.72 1f68 h LEU 829 CO -0.13 0.33 0.34 0.11 0.09 0.00 0.00 178.44 179.18 1f68 h LYS 830 N 0.61 0.68 -0.72 1.13 1.57 0.04 -2.08 116.57 117.80 1f68 h LYS 830 Ca 0.23 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 1f68 h LYS 830 Cb 0.08 -0.15 -0.04 0.00 0.08 0.00 0.00 32.23 32.20 1f68 h LYS 830 CO -0.13 0.45 0.45 0.93 -0.57 0.00 0.00 179.45 180.59 1f68 h GLU 831 N 0.70 0.96 0.00 3.15 5.08 -0.53 -3.51 114.58 120.44 1f68 h GLU 831 Ca 0.19 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1f68 h GLU 831 Cb -0.07 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 28.97 1f68 h GLU 831 CO -0.05 0.66 0.00 0.41 -1.00 0.00 0.00 179.01 179.04