#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 0.07 -0.27 1.61 3.58 -2.04 0.65 116.42 120.03 1f68 h ASP 731 Ca 0.00 0.03 -0.01 0.00 0.42 0.00 0.00 57.03 57.48 1f68 h ASP 731 Cb 0.00 0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.07 1f68 h ASP 731 CO 0.00 0.07 0.14 1.56 -2.88 0.00 0.00 179.24 178.14 1f68 h GLN 732 N 0.19 0.38 -0.01 0.28 7.50 -2.05 0.11 115.11 121.51 1f68 h GLN 732 Ca 0.12 -0.05 0.02 0.00 0.50 0.00 0.00 58.65 59.24 1f68 h GLN 732 Cb 0.10 -0.07 -0.02 0.00 0.05 0.00 0.00 27.48 27.53 1f68 h GLN 732 CO -0.13 0.34 -0.10 1.25 -1.50 0.00 0.00 178.83 178.69 1f68 h LEU 733 N 0.32 -0.31 -0.53 1.46 5.85 -1.95 0.15 115.31 120.31 1f68 h LEU 733 Ca 0.09 0.05 0.09 0.00 0.84 0.00 0.00 57.88 58.95 1f68 h LEU 733 Cb 0.08 0.13 -0.07 0.00 0.37 0.00 0.00 40.66 41.17 1f68 h LEU 733 CO -0.01 -0.15 0.14 0.22 -0.34 0.00 0.00 178.44 178.29 1f68 h TYR 734 N -0.17 0.23 -0.60 1.25 3.20 -0.50 0.81 116.97 121.19 1f68 h TYR 734 Ca 0.04 0.03 -0.04 0.00 3.14 0.00 0.00 58.73 61.90 1f68 h TYR 734 Cb 0.23 -0.02 -0.03 0.00 1.54 0.00 0.00 36.73 38.45 1f68 h TYR 734 CO -0.17 0.02 0.21 1.15 -1.64 0.00 0.00 178.16 177.73 1f68 h THR 735 N 0.29 1.24 -0.05 1.81 2.02 -0.33 0.23 112.91 118.11 1f68 h THR 735 Ca 0.27 -0.79 0.00 0.00 0.77 0.00 0.00 66.41 66.66 1f68 h THR 735 Cb 0.35 0.62 -0.00 0.00 -1.74 0.00 0.00 68.15 67.37 1f68 h THR 735 CO -0.32 0.30 0.02 0.74 0.37 0.00 0.00 175.52 176.63 1f68 h THR 736 N 0.85 1.00 -0.68 3.16 2.02 0.04 0.36 112.91 119.65 1f68 h THR 736 Ca 0.20 -0.02 0.02 0.00 0.77 0.00 0.00 66.41 67.38 1f68 h THR 736 Cb 0.26 0.94 -0.04 0.00 -1.74 0.00 0.00 68.15 67.57 1f68 h THR 736 CO -0.01 0.01 0.43 -0.07 0.37 0.00 0.00 175.52 176.25 1f68 h LEU 737 N 0.05 0.72 -0.13 2.58 3.38 -0.60 0.11 115.31 121.42 1f68 h LEU 737 Ca 0.02 -0.00 0.02 0.00 0.09 0.00 0.00 57.88 58.01 1f68 h LEU 737 Cb 0.00 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.57 1f68 h LEU 737 CO -0.01 0.50 0.00 0.50 0.09 0.00 0.00 178.44 179.52 1f68 h LYS 738 N 0.86 0.05 -0.65 1.13 1.63 -0.18 0.15 116.57 119.56 1f68 h LYS 738 Ca 0.27 -0.00 -0.06 0.00 -0.85 0.00 0.00 60.65 60.01 1f68 h LYS 738 Cb -0.01 -0.01 -0.03 0.00 -0.60 0.00 0.00 32.23 31.59 1f68 h LYS 738 CO -0.10 0.03 0.18 -0.91 -3.45 0.00 0.00 179.45 175.20 1f68 h ASN 739 N 0.05 0.96 0.44 4.20 2.35 -0.48 0.19 115.58 123.29 1f68 h ASN 739 Ca 0.06 -0.22 -0.01 0.00 -0.55 0.00 0.00 56.30 55.58 1f68 h ASN 739 Cb 0.07 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.18 1f68 h ASN 739 CO -0.10 0.93 -0.31 0.25 -1.65 0.00 0.00 177.43 176.55 1f68 h LEU 740 N 0.95 -0.81 -0.44 1.61 5.85 0.47 -0.75 115.31 122.18 1f68 h LEU 740 Ca 0.21 0.06 0.03 0.00 0.84 0.00 0.00 57.88 59.02 1f68 h LEU 740 Cb 0.33 0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.58 1f68 h LEU 740 CO -0.00 -0.48 0.23 0.25 -0.34 0.00 0.00 178.44 178.10 1f68 h LEU 741 N -0.73 0.33 0.18 2.25 5.85 -0.54 0.61 115.31 123.26 1f68 h LEU 741 Ca -0.04 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.70 1f68 h LEU 741 Cb 0.62 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.60 1f68 h LEU 741 CO 0.01 0.24 -0.15 0.00 -0.34 0.00 0.00 178.44 178.21 1f68 h ALA 742 N 1.23 -0.31 -0.16 1.25 0.00 -0.54 0.11 119.26 120.83 1f68 h ALA 742 Ca 0.19 -0.05 0.04 0.00 0.00 0.00 0.00 54.91 55.09 1f68 h ALA 742 Cb 0.09 0.20 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1f68 h ALA 742 CO -0.13 -0.69 -0.07 1.96 0.00 0.00 0.00 179.25 180.33 1f68 h GLN 743 N -0.34 -0.04 -0.20 0.00 4.20 -0.84 0.11 115.11 118.01 1f68 h GLN 743 Ca -0.01 0.00 0.05 0.00 0.06 0.00 0.00 58.65 58.76 1f68 h GLN 743 Cb 0.31 0.01 -0.07 0.00 0.30 0.00 0.00 27.48 28.02 1f68 h GLN 743 CO -0.02 -0.03 -0.41 0.82 -0.67 0.00 0.00 178.83 178.53 1f68 h ILE 744 N -0.04 0.16 -0.72 2.54 1.08 -0.59 -0.14 117.51 119.80 1f68 h ILE 744 Ca 0.09 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.59 1f68 h ILE 744 Cb 0.17 0.16 -0.05 0.00 -3.07 0.00 0.00 36.82 34.03 1f68 h ILE 744 CO -0.19 0.00 0.45 0.11 -0.69 0.00 0.00 178.15 177.83 1f68 h LYS 745 N -0.44 0.85 -1.00 2.37 1.57 -0.50 -2.56 116.57 116.86 1f68 h LYS 745 Ca 0.10 -0.05 0.02 0.00 -1.87 0.00 0.00 60.65 58.84 1f68 h LYS 745 Cb 0.60 -0.19 -0.05 0.00 0.08 0.00 0.00 32.23 32.67 1f68 h LYS 745 CO -0.43 0.56 0.66 0.77 -0.57 0.00 0.00 179.45 180.44 1f68 h SER 746 N 0.87 1.13 -2.67 0.86 0.02 -0.04 -3.42 113.55 110.30 1f68 h SER 746 Ca 0.29 -0.02 -0.53 0.00 -0.84 0.00 0.00 61.79 60.68 1f68 h SER 746 Cb 0.03 -0.28 0.03 0.00 0.14 0.00 0.00 62.40 62.32 1f68 h SER 746 CO -0.11 0.81 1.01 -2.28 -1.14 0.00 0.00 176.83 175.11 1f68 s HIS 747 N -6.11 2.44 0.46 3.45 5.65 -0.13 -4.87 115.29 116.18 1f68 s HIS 747 Ca -0.13 0.29 0.16 0.00 0.25 0.00 0.00 55.06 55.64 1f68 s HIS 747 Cb 0.18 -4.00 1.13 0.00 -1.18 0.00 0.00 32.58 28.71 1f68 s HIS 747 CO 0.82 -3.99 2.00 -1.00 -0.65 0.00 0.00 174.74 171.91 1f68 h PRO 748 N 8.21 0.28 -1.72 2.88 0.13 -1.85 -0.40 132.00 139.52 1f68 h PRO 748 Ca -0.43 -0.02 0.50 0.00 -0.87 0.00 0.00 66.00 65.18 1f68 h PRO 748 Cb 1.20 -0.06 -0.07 0.00 0.13 0.00 0.00 31.00 32.20 1f68 h PRO 748 CO 0.93 0.18 1.36 0.77 -0.23 0.00 0.00 178.00 181.01 1f68 h SER 749 N 0.29 0.00 -0.20 1.44 0.02 -1.89 0.08 113.55 113.28 1f68 h SER 749 Ca 0.25 0.00 0.02 0.00 -0.84 0.00 0.00 61.79 61.22 1f68 h SER 749 Cb 0.60 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.13 1f68 h SER 749 CO -0.05 0.00 0.14 0.00 -1.14 0.00 0.00 176.83 175.77 1f68 h ALA 750 N 0.90 1.97 -0.98 3.77 0.00 -1.26 -3.37 119.26 120.28 1f68 h ALA 750 Ca 0.82 -0.01 0.20 0.00 0.00 0.00 0.00 54.91 55.92 1f68 h ALA 750 Cb 3.53 -0.05 -0.19 0.00 0.00 0.00 0.00 17.79 21.09 1f68 h ALA 750 CO -0.01 -0.00 -0.23 0.11 0.00 0.00 0.00 179.25 179.12 1f68 h TRP 751 N 0.17 -0.49 0.00 0.00 5.08 -1.21 0.71 115.95 120.22 1f68 h TRP 751 Ca 0.08 0.09 0.00 0.00 1.08 0.00 0.00 58.89 60.14 1f68 h TRP 751 Cb 0.12 0.37 0.00 0.00 -3.00 0.00 0.00 29.16 26.65 1f68 h TRP 751 CO -0.00 -0.42 0.00 -1.35 -1.28 0.00 0.00 178.44 175.39 1f68 h PRO 752 N 0.00 0.00 -0.33 0.12 0.11 -1.85 -3.25 132.00 126.80 1f68 h PRO 752 Ca 0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.59 1f68 h PRO 752 Cb 0.76 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.87 1f68 h PRO 752 CO -1.01 0.00 0.00 1.19 -0.21 0.00 0.00 178.00 177.97 1f68 n PHE 753 N -2.56 0.58 0.19 0.65 3.72 0.23 -4.72 117.46 115.54 1f68 n PHE 753 Ca 0.03 -0.58 -0.07 0.00 -0.05 0.00 0.00 57.45 56.77 1f68 n PHE 753 Cb 0.34 -0.09 -0.03 0.00 -0.94 0.00 0.00 39.48 38.75 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 2.00 -0.46 -6.64 -1.08 2.86 -1.57 0.92 114.93 110.97 1f68 h MET 754 Ca 0.00 0.03 -0.48 0.00 -2.06 0.00 0.00 59.70 57.19 1f68 h MET 754 Cb 0.89 0.10 0.02 0.00 0.06 0.00 0.00 31.60 32.67 1f68 h MET 754 CO 0.05 -0.31 -0.10 -1.21 1.06 0.00 0.00 176.91 176.40 1f68 s GLU 755 N -3.79 3.51 0.68 1.72 2.02 -1.26 -0.50 118.70 121.08 1f68 s GLU 755 Ca -0.07 -0.16 -0.15 0.00 0.02 0.00 0.00 54.97 54.61 1f68 s GLU 755 Cb 0.01 -2.58 0.01 0.00 0.10 0.00 0.00 34.13 31.67 1f68 s GLU 755 CO 0.21 0.05 1.13 -1.25 0.02 0.00 0.00 175.26 175.42 1f68 s PRO 756 N -4.40 2.60 -0.20 0.39 0.04 -1.26 -4.82 135.00 127.35 1f68 s PRO 756 Ca 0.42 1.47 -0.29 0.00 0.04 0.00 0.00 61.00 62.65 1f68 s PRO 756 Cb -0.10 -1.92 -0.04 0.00 0.04 0.00 0.00 34.50 32.48 1f68 s PRO 756 CO 0.38 -1.42 1.82 0.08 0.04 0.00 0.00 177.00 177.91 1f68 s VAL 757 N -2.28 3.41 0.44 -0.36 1.01 -1.26 -4.96 120.40 116.41 1f68 s VAL 757 Ca 0.68 0.46 -0.20 0.00 0.00 0.00 0.00 61.98 62.92 1f68 s VAL 757 Cb -0.22 -3.44 -0.11 0.00 0.00 0.00 0.00 36.38 32.61 1f68 s VAL 757 CO 0.43 -0.20 0.96 -0.54 0.00 0.00 0.00 175.10 175.74 1f68 s LYS 758 N 5.14 4.18 0.35 2.72 1.02 -1.26 -4.83 119.74 127.05 1f68 s LYS 758 Ca 0.81 1.11 0.06 0.00 0.02 0.00 0.00 55.97 57.98 1f68 s LYS 758 Cb -0.29 -2.17 0.73 0.00 -0.52 0.00 0.00 37.83 35.58 1f68 s LYS 758 CO 0.33 -0.07 1.91 0.87 -0.92 0.00 0.00 175.35 177.47 1f68 h LYS 759 N 1.79 0.76 -0.40 1.68 1.57 -1.93 0.22 116.57 120.26 1f68 h LYS 759 Ca -0.49 -0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.26 1f68 h LYS 759 Cb 1.18 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 33.30 1f68 h LYS 759 CO 0.61 0.50 0.27 0.66 -0.57 0.00 0.00 179.45 180.92 1f68 h SER 760 N 0.78 0.43 0.05 0.86 4.64 -1.98 -2.28 113.55 116.04 1f68 h SER 760 Ca 0.39 -0.01 -0.07 0.00 -0.47 0.00 0.00 61.79 61.63 1f68 h SER 760 Cb 0.44 -0.10 0.01 0.00 -0.31 0.00 0.00 62.40 62.44 1f68 h SER 760 CO -0.15 0.30 -0.29 -0.33 -0.87 0.00 0.00 176.83 175.48 1f68 h GLU 761 N 0.50 0.11 -1.42 4.77 5.08 -1.06 -3.46 114.58 119.10 1f68 h GLU 761 Ca 0.15 -0.19 0.08 0.00 -1.00 0.00 0.00 59.36 58.40 1f68 h GLU 761 Cb 0.00 0.07 -0.21 0.00 0.50 0.00 0.00 28.75 29.11 1f68 h GLU 761 CO -0.03 1.08 -0.22 0.00 -1.00 0.00 0.00 179.01 178.84 1f68 s ALA 762 N -2.32 -2.13 0.03 3.43 0.00 0.20 -4.99 121.76 115.97 1f68 s ALA 762 Ca -0.17 2.01 -0.20 0.00 0.00 0.00 0.00 51.96 53.60 1f68 s ALA 762 Cb -0.02 -2.00 -0.16 0.00 0.00 0.00 0.00 23.12 20.94 1f68 s ALA 762 CO 0.74 -1.17 1.27 -1.00 0.00 0.00 0.00 175.76 175.60 1f68 h PRO 763 N 8.01 0.42 -1.06 0.00 0.13 -1.64 -3.27 132.00 134.59 1f68 h PRO 763 Ca -0.21 -0.28 0.30 0.00 -0.87 0.00 0.00 66.00 64.94 1f68 h PRO 763 Cb 1.14 0.04 -0.05 0.00 0.13 0.00 0.00 31.00 32.25 1f68 h PRO 763 CO 0.20 0.89 0.75 0.38 -0.23 0.00 0.00 178.00 179.99 1f68 h ASP 764 N 0.00 0.11 -0.97 1.44 2.03 -1.96 -0.44 116.42 116.63 1f68 h ASP 764 Ca -0.00 0.02 0.32 0.00 -0.73 0.00 0.00 57.03 56.63 1f68 h ASP 764 Cb 0.90 0.00 -0.17 0.00 -0.83 0.00 0.00 39.33 39.23 1f68 h ASP 764 CO 0.06 0.02 0.27 0.22 -1.03 0.00 0.00 179.24 178.79 1f68 h TYR 765 N 0.09 0.39 0.00 4.15 3.20 -1.95 0.21 116.97 123.06 1f68 h TYR 765 Ca 0.53 0.05 0.00 0.00 3.14 0.00 0.00 58.73 62.45 1f68 h TYR 765 Cb 1.91 -0.01 0.00 0.00 1.54 0.00 0.00 36.73 40.17 1f68 h TYR 765 CO -0.00 -0.38 0.00 1.88 -1.64 0.00 0.00 178.16 178.01 1f68 h TYR 766 N 0.07 0.00 0.18 -3.82 -1.99 -1.29 0.23 116.97 110.35 1f68 h TYR 766 Ca 0.68 0.00 -0.31 0.00 2.00 0.00 0.00 58.73 61.10 1f68 h TYR 766 Cb 1.57 0.00 0.01 0.00 2.00 0.00 0.00 36.73 40.31 1f68 h TYR 766 CO -0.26 0.00 -1.50 0.93 -0.00 0.00 0.00 178.16 177.33 1f68 h GLU 767 N 0.00 0.38 0.01 4.88 4.39 -0.84 -3.35 114.58 120.04 1f68 h GLU 767 Ca 0.00 -0.64 -0.05 0.00 0.34 0.00 0.00 59.36 59.01 1f68 h GLU 767 Cb 0.88 0.24 0.00 0.00 -0.10 0.00 0.00 28.75 29.77 1f68 h GLU 767 CO 0.00 1.31 -0.19 0.28 -1.16 0.00 0.00 179.01 179.25 1f68 h VAL 768 N -0.05 1.59 -3.77 3.13 2.07 -0.81 -3.38 116.25 115.03 1f68 h VAL 768 Ca -0.29 -1.99 -0.79 0.00 0.82 0.00 0.00 66.70 64.44 1f68 h VAL 768 Cb 1.97 2.88 -0.27 0.00 -1.52 0.00 0.00 31.29 34.36 1f68 h VAL 768 CO 0.16 0.54 0.17 -0.63 0.02 0.00 0.00 177.57 177.83 1f68 s ILE 769 N -2.99 5.67 0.37 4.57 -1.09 0.80 -4.90 121.20 123.63 1f68 s ILE 769 Ca -0.16 -2.69 0.08 0.00 -2.23 0.00 0.00 60.65 55.64 1f68 s ILE 769 Cb 0.00 -4.48 0.31 0.00 -1.58 0.00 0.00 42.46 36.70 1f68 s ILE 769 CO 0.73 -1.06 1.93 0.03 -1.23 0.00 0.00 174.94 175.34 1f68 h ARG 770 N 7.52 0.69 -2.33 2.79 -0.00 -1.75 -3.33 114.38 117.97 1f68 h ARG 770 Ca 0.12 -0.04 -0.63 0.00 -0.50 0.00 0.00 59.98 58.94 1f68 h ARG 770 Cb 1.00 -0.16 -0.40 0.00 0.00 0.00 0.00 29.97 30.41 1f68 h ARG 770 CO 0.81 0.45 -0.43 1.19 0.00 0.00 0.00 179.97 181.99 1f68 n PHE 771 N -4.50 3.50 -1.13 3.04 3.72 -1.26 -5.05 117.46 115.78 1f68 n PHE 771 Ca 0.13 -3.99 -0.29 0.00 -0.05 0.00 0.00 57.45 53.25 1f68 n PHE 771 Cb 0.31 -0.65 0.16 0.00 -0.94 0.00 0.00 39.48 38.37 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 -2.47 0.78 -0.15 -1.08 0.04 -1.25 -4.98 135.00 125.89 1f68 s PRO 772 Ca 0.38 0.73 -0.33 0.00 0.04 0.00 0.00 61.00 61.83 1f68 s PRO 772 Cb 0.13 -1.76 0.13 0.00 0.04 0.00 0.00 34.50 33.04 1f68 s PRO 772 CO -0.01 -2.55 1.13 -1.50 0.04 0.00 0.00 177.00 174.12 1f68 s ILE 773 N -2.90 0.00 0.05 0.56 1.10 -1.26 -5.06 121.20 113.69 1f68 s ILE 773 Ca 0.65 0.00 -0.27 0.00 -0.51 0.00 0.00 60.65 60.52 1f68 s ILE 773 Cb -0.19 -1.00 0.09 0.00 0.15 0.00 0.00 42.46 41.51 1f68 s ILE 773 CO 0.58 0.00 0.82 1.51 -2.11 0.00 0.00 174.94 175.73 1f68 s ASP 774 N -2.09 -0.41 0.25 4.50 -4.77 -1.26 -4.84 116.67 108.05 1f68 s ASP 774 Ca 0.07 -0.03 -0.02 0.00 -3.30 0.00 0.00 52.55 49.27 1f68 s ASP 774 Cb -0.01 0.45 0.30 0.00 -1.09 0.00 0.00 42.92 42.57 1f68 s ASP 774 CO -0.05 -0.73 1.72 -0.07 0.70 0.00 0.00 175.17 176.74 1f68 h LEU 775 N 2.00 0.76 0.19 2.11 3.38 -0.60 0.11 115.31 123.26 1f68 h LEU 775 Ca -0.25 -0.21 0.01 0.00 0.09 0.00 0.00 57.88 57.52 1f68 h LEU 775 Cb 1.26 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.78 1f68 h LEU 775 CO 0.32 0.86 -0.27 0.50 0.09 0.00 0.00 178.44 179.95 1f68 h LYS 776 N 0.72 -0.50 -0.74 1.13 3.64 -1.01 0.72 116.57 120.51 1f68 h LYS 776 Ca 0.13 0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.61 1f68 h LYS 776 Cb 0.53 0.11 -0.06 0.00 -0.41 0.00 0.00 32.23 32.40 1f68 h LYS 776 CO 0.03 -0.33 0.44 1.15 -2.27 0.00 0.00 179.45 178.46 1f68 h THR 777 N -0.52 0.99 -0.55 1.00 2.02 -1.68 0.20 112.91 114.38 1f68 h THR 777 Ca 0.01 -0.27 0.09 0.00 0.77 0.00 0.00 66.41 67.01 1f68 h THR 777 Cb 0.51 0.13 -0.07 0.00 -1.74 0.00 0.00 68.15 66.98 1f68 h THR 777 CO -0.11 0.15 0.15 0.24 0.37 0.00 0.00 175.52 176.32 1f68 h MET 778 N 0.79 0.29 0.05 6.66 2.86 -0.31 0.24 114.93 125.52 1f68 h MET 778 Ca 0.33 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.96 1f68 h MET 778 Cb 0.19 -0.07 -0.01 0.00 0.06 0.00 0.00 31.60 31.77 1f68 h MET 778 CO -0.18 0.19 -0.06 1.15 1.06 0.00 0.00 176.91 179.08 1f68 h THR 779 N 0.30 0.86 -0.33 2.22 2.02 0.47 0.13 112.91 118.58 1f68 h THR 779 Ca 0.28 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.52 1f68 h THR 779 Cb 0.37 0.86 -0.06 0.00 -1.74 0.00 0.00 68.15 67.58 1f68 h THR 779 CO -0.33 0.00 -0.09 -0.33 0.37 0.00 0.00 175.52 175.14 1f68 h GLU 780 N -0.12 -0.02 -0.40 6.66 5.08 -0.48 0.01 114.58 125.30 1f68 h GLU 780 Ca 0.01 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.30 1f68 h GLU 780 Cb 0.13 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.36 1f68 h GLU 780 CO -0.03 -0.01 -0.04 0.00 -1.00 0.00 0.00 179.01 177.94 1f68 h ARG 781 N -0.02 0.65 0.21 2.33 3.08 -0.66 0.13 114.38 120.10 1f68 h ARG 781 Ca 0.16 -0.17 -0.00 0.00 0.07 0.00 0.00 59.98 60.04 1f68 h ARG 781 Cb 0.26 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.23 1f68 h ARG 781 CO -0.35 0.70 -0.15 1.25 -1.07 0.00 0.00 179.97 180.35 1f68 h LEU 782 N 0.61 -0.38 -1.58 3.04 5.85 -0.05 0.19 115.31 122.99 1f68 h LEU 782 Ca 0.12 0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.89 1f68 h LEU 782 Cb 0.44 0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.56 1f68 h LEU 782 CO 0.02 -0.23 0.31 0.03 -0.34 0.00 0.00 178.44 178.22 1f68 h ARG 783 N -0.36 0.54 0.00 1.25 -0.00 -0.58 0.10 114.38 115.34 1f68 h ARG 783 Ca -0.01 -0.03 0.00 0.00 -0.50 0.00 0.00 59.98 59.43 1f68 h ARG 783 Cb 0.31 -0.12 0.00 0.00 0.00 0.00 0.00 29.97 30.16 1f68 h ARG 783 CO 0.00 0.36 0.00 0.43 0.00 0.00 0.00 179.97 180.76 1f68 n SER 784 N -4.47 0.00 -3.93 7.04 7.64 0.42 -4.91 113.62 115.41 1f68 n SER 784 Ca 0.05 -1.23 -0.30 0.00 1.01 0.00 0.00 58.87 58.40 1f68 n SER 784 Cb 0.11 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.33 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 -0.87 -5.05 -0.22 1.43 5.12 0.36 -4.88 116.66 112.54 1f68 n ARG 785 Ca 0.17 0.56 -0.07 0.00 -1.93 0.00 0.00 57.85 56.59 1f68 n ARG 785 Cb 0.08 -5.35 0.04 0.00 -1.16 0.00 0.00 32.46 26.07 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 -1.98 0.88 -0.13 -1.55 3.20 -1.24 -3.33 116.97 112.83 1f68 h TYR 786 Ca -0.59 -0.03 -0.65 0.00 3.14 0.00 0.00 58.73 60.60 1f68 h TYR 786 Cb 1.37 -0.28 -0.01 0.00 1.54 0.00 0.00 36.73 39.36 1f68 h TYR 786 CO 0.56 0.65 2.51 0.66 -1.64 0.00 0.00 178.16 180.90 1f68 n TYR 787 N -4.52 2.88 0.27 -3.82 4.01 -1.26 -4.63 117.16 110.08 1f68 n TYR 787 Ca 0.04 -2.34 0.13 0.00 -0.16 0.00 0.00 57.90 55.58 1f68 n TYR 787 Cb 0.11 -2.22 0.74 0.00 -0.31 0.00 0.00 39.34 37.67 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 4.55 0.52 -3.96 -0.72 -1.51 -1.98 -3.42 116.25 109.73 1f68 h VAL 788 Ca 0.47 -0.50 -0.34 0.00 -1.23 0.00 0.00 66.70 65.09 1f68 h VAL 788 Cb 0.70 1.33 -0.27 0.00 -2.13 0.00 0.00 31.29 30.93 1f68 h VAL 788 CO 1.82 0.10 -0.76 0.42 -1.23 0.00 0.00 177.57 177.92 1f68 s THR 789 N -4.18 0.58 0.37 7.19 -4.23 -1.26 -5.05 115.64 109.07 1f68 s THR 789 Ca -0.03 -0.52 0.11 0.00 -1.18 0.00 0.00 61.69 60.07 1f68 s THR 789 Cb 0.13 -0.53 0.34 0.00 1.34 0.00 0.00 72.50 73.78 1f68 s THR 789 CO 0.58 0.02 1.86 -0.09 -0.54 0.00 0.00 174.62 176.45 1f68 h ARG 790 N 5.56 0.59 -0.97 3.99 2.43 -1.96 -1.70 114.38 122.30 1f68 h ARG 790 Ca -0.31 -0.04 0.32 0.00 -0.81 0.00 0.00 59.98 59.14 1f68 h ARG 790 Cb 1.19 -0.13 -0.17 0.00 -0.42 0.00 0.00 29.97 30.44 1f68 h ARG 790 CO 0.47 0.39 0.31 0.87 -1.51 0.00 0.00 179.97 180.50 1f68 h LYS 791 N 0.61 0.08 -0.12 0.20 1.79 -1.96 0.61 116.57 117.77 1f68 h LYS 791 Ca 0.45 -0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.91 1f68 h LYS 791 Cb 0.84 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 31.47 1f68 h LYS 791 CO -0.20 0.05 0.03 -0.07 -1.08 0.00 0.00 179.45 178.18 1f68 h LEU 792 N 0.08 0.18 -0.09 2.94 3.38 -1.71 0.10 115.31 120.20 1f68 h LEU 792 Ca 0.69 -0.22 0.03 0.00 0.09 0.00 0.00 57.88 58.47 1f68 h LEU 792 Cb 1.61 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 42.28 1f68 h LEU 792 CO -0.78 0.35 -0.08 0.15 0.09 0.00 0.00 178.44 178.17 1f68 h PHE 793 N 0.01 -0.20 -0.28 1.13 3.04 -1.12 -0.19 116.94 119.32 1f68 h PHE 793 Ca 0.04 0.01 0.06 0.00 3.98 0.00 0.00 57.97 62.06 1f68 h PHE 793 Cb 0.24 0.10 -0.06 0.00 2.56 0.00 0.00 35.95 38.80 1f68 h PHE 793 CO 0.00 -0.13 -0.09 0.28 -2.02 0.00 0.00 178.31 176.36 1f68 h VAL 794 N -0.10 0.68 0.22 1.41 2.07 -0.72 0.16 116.25 119.96 1f68 h VAL 794 Ca 0.06 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.58 1f68 h VAL 794 Cb 0.19 0.68 -0.01 0.00 -1.52 0.00 0.00 31.29 30.64 1f68 h VAL 794 CO -0.15 0.00 -0.17 0.00 0.02 0.00 0.00 177.57 177.27 1f68 h ALA 795 N 1.25 -0.37 -0.76 1.67 0.00 -0.60 -1.85 119.26 118.59 1f68 h ALA 795 Ca 0.14 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 1f68 h ALA 795 Cb 0.23 0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.22 1f68 h ALA 795 CO -0.31 -0.73 0.25 -0.44 0.00 0.00 0.00 179.25 178.03 1f68 h ASP 796 N -0.40 1.09 -0.15 0.00 5.19 -0.54 0.14 116.42 121.76 1f68 h ASP 796 Ca -0.01 -0.20 0.01 0.00 -0.62 0.00 0.00 57.03 56.21 1f68 h ASP 796 Cb 0.35 -0.28 -0.01 0.00 0.18 0.00 0.00 39.33 39.57 1f68 h ASP 796 CO -0.01 1.00 0.06 0.25 -3.12 0.00 0.00 179.24 177.42 1f68 h LEU 797 N 1.12 0.09 -1.27 1.55 7.12 -0.66 0.22 115.31 123.48 1f68 h LEU 797 Ca 0.25 0.01 0.09 0.00 0.13 0.00 0.00 57.88 58.35 1f68 h LEU 797 Cb 0.28 -0.01 -0.06 0.00 -0.53 0.00 0.00 40.66 40.35 1f68 h LEU 797 CO -0.01 0.07 0.54 1.56 -0.13 0.00 0.00 178.44 180.47 1f68 h GLN 798 N 0.14 0.81 -0.71 1.25 4.20 -0.80 -0.76 115.11 119.24 1f68 h GLN 798 Ca 0.06 -0.05 -0.05 0.00 0.06 0.00 0.00 58.65 58.68 1f68 h GLN 798 Cb 0.02 -0.18 -0.03 0.00 0.30 0.00 0.00 27.48 27.59 1f68 h GLN 798 CO -0.05 0.53 0.26 -0.09 -0.67 0.00 0.00 178.83 178.81 1f68 h ARG 799 N 0.83 1.06 -0.16 1.46 2.43 0.99 0.13 114.38 121.12 1f68 h ARG 799 Ca 0.38 -0.19 0.05 0.00 -0.81 0.00 0.00 59.98 59.40 1f68 h ARG 799 Cb 0.37 -0.17 -0.05 0.00 -0.42 0.00 0.00 29.97 29.69 1f68 h ARG 799 CO -0.15 0.88 -0.17 0.28 -1.51 0.00 0.00 179.97 179.30 1f68 h VAL 800 N 1.03 0.54 0.27 0.20 2.07 0.79 0.21 116.25 121.36 1f68 h VAL 800 Ca 0.24 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.75 1f68 h VAL 800 Cb 0.23 0.54 -0.01 0.00 -1.52 0.00 0.00 31.29 30.53 1f68 h VAL 800 CO -0.02 0.00 -0.21 0.40 0.02 0.00 0.00 177.57 177.76 1f68 h ILE 801 N -0.21 0.55 -0.05 4.57 2.04 -0.92 0.38 117.51 123.87 1f68 h ILE 801 Ca 0.11 0.00 0.04 0.00 1.00 0.00 0.00 64.86 66.00 1f68 h ILE 801 Cb 0.36 0.55 -0.05 0.00 -0.74 0.00 0.00 36.82 36.94 1f68 h ILE 801 CO -0.28 0.00 -0.26 0.00 0.00 0.00 0.00 178.15 177.62 1f68 h ALA 802 N 0.19 -0.31 -0.48 1.87 0.00 -0.54 -0.89 119.26 119.10 1f68 h ALA 802 Ca -0.02 0.01 0.09 0.00 0.00 0.00 0.00 54.91 55.00 1f68 h ALA 802 Cb 0.43 0.47 -0.08 0.00 0.00 0.00 0.00 17.79 18.61 1f68 h ALA 802 CO -0.01 -0.74 -0.04 -0.91 0.00 0.00 0.00 179.25 177.55 1f68 h ASN 803 N -0.36 -0.28 -0.13 0.00 2.35 -0.45 0.23 115.58 116.93 1f68 h ASN 803 Ca 0.08 0.12 0.05 0.00 -0.55 0.00 0.00 56.30 56.00 1f68 h ASN 803 Cb 0.48 0.23 -0.06 0.00 0.05 0.00 0.00 38.32 39.02 1f68 h ASN 803 CO -0.26 -0.10 -0.24 0.00 -1.65 0.00 0.00 177.43 175.18 1f68 h ARG 805 N -0.31 1.15 -0.01 0.00 3.08 -0.08 0.20 114.38 118.41 1f68 h ARG 805 Ca 0.10 -0.21 0.01 0.00 0.07 0.00 0.00 59.98 59.95 1f68 h ARG 805 Cb 0.46 -0.19 -0.01 0.00 0.08 0.00 0.00 29.97 30.31 1f68 h ARG 805 CO -0.31 0.93 -0.03 0.93 -1.07 0.00 0.00 179.97 180.42 1f68 h GLU 806 N 1.12 -0.05 0.04 0.04 5.08 -0.20 -3.29 114.58 117.32 1f68 h GLU 806 Ca 0.26 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.48 1f68 h GLU 806 Cb 0.21 0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.49 1f68 h GLU 806 CO -0.02 -0.04 -0.57 -0.92 -1.00 0.00 0.00 179.01 176.46 1f68 h TYR 807 N -0.05 0.50 -3.66 4.33 3.20 -0.79 -3.44 116.97 117.06 1f68 h TYR 807 Ca 0.02 -0.30 -0.66 0.00 3.14 0.00 0.00 58.73 60.93 1f68 h TYR 807 Cb 0.08 -0.05 -0.23 0.00 1.54 0.00 0.00 36.73 38.08 1f68 h TYR 807 CO -0.11 1.15 -0.59 -0.80 -1.64 0.00 0.00 178.16 176.16 1f68 s ASN 808 N -6.71 5.33 0.86 -2.11 0.01 0.68 -5.08 114.94 107.91 1f68 s ASN 808 Ca -0.14 -0.37 -0.10 0.00 -0.71 0.00 0.00 52.86 51.53 1f68 s ASN 808 Cb 0.02 -1.96 0.11 0.00 0.41 0.00 0.00 41.25 39.83 1f68 s ASN 808 CO 0.80 -0.11 1.13 -2.16 -1.51 0.00 0.00 177.10 175.25 1f68 s PRO 809 N 1.61 1.50 0.21 -0.60 0.04 -1.26 -4.32 135.00 132.18 1f68 s PRO 809 Ca 0.05 1.43 -0.28 0.00 0.04 0.00 0.00 61.00 62.23 1f68 s PRO 809 Cb -0.16 -1.79 -0.16 0.00 0.04 0.00 0.00 34.50 32.42 1f68 s PRO 809 CO 0.05 -2.25 0.64 -2.30 0.04 0.00 0.00 177.00 173.18 1f68 n PRO 810 N -3.92 0.29 -0.75 0.56 -0.02 -1.26 -1.51 135.00 128.38 1f68 n PRO 810 Ca 0.11 0.10 0.00 0.00 -2.02 0.00 0.00 63.50 61.69 1f68 n PRO 810 Cb 0.52 -1.20 0.00 0.00 -0.02 0.00 0.00 33.50 32.81 1f68 n PRO 810 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 1f68 n ASP 811 N 1.83 0.00 -4.69 2.55 2.03 -1.26 -5.01 116.55 112.00 1f68 n ASP 811 Ca 0.16 0.00 -0.33 0.00 0.52 0.00 0.00 54.79 55.14 1f68 n ASP 811 Cb 0.26 -1.11 0.13 0.00 -0.72 0.00 0.00 41.12 39.68 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 -2.57 3.48 0.27 1.67 1.04 -0.57 -4.75 113.70 112.28 1f68 s SER 812 Ca 0.00 2.34 0.01 0.00 0.48 0.00 0.00 55.95 58.77 1f68 s SER 812 Cb 0.00 -2.58 0.58 0.00 0.10 0.00 0.00 66.02 64.12 1f68 s SER 812 CO 0.00 -2.74 1.77 -0.33 0.98 0.00 0.00 173.24 172.92 1f68 h GLU 813 N -1.06 0.65 0.07 4.02 3.07 -1.95 0.81 114.58 120.20 1f68 h GLU 813 Ca -0.46 -0.04 0.01 0.00 -0.50 0.00 0.00 59.36 58.37 1f68 h GLU 813 Cb 1.29 -0.15 -0.01 0.00 -0.84 0.00 0.00 28.75 29.04 1f68 h GLU 813 CO 0.45 0.43 -0.09 1.88 -1.40 0.00 0.00 179.01 180.29 1f68 h TYR 814 N 0.67 -0.22 -0.27 4.33 -1.99 -1.92 0.16 116.97 117.72 1f68 h TYR 814 Ca 0.49 0.00 0.04 0.00 2.00 0.00 0.00 58.73 61.26 1f68 h TYR 814 Cb 0.71 0.09 -0.04 0.00 2.00 0.00 0.00 36.73 39.49 1f68 h TYR 814 CO -0.07 -0.13 0.05 0.00 -0.00 0.00 0.00 178.16 178.00 1f68 h ARG 816 N 0.15 0.18 -0.22 0.00 3.08 -0.65 0.18 114.38 117.10 1f68 h ARG 816 Ca 0.13 -0.01 0.03 0.00 0.07 0.00 0.00 59.98 60.19 1f68 h ARG 816 Cb 0.14 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.12 1f68 h ARG 816 CO -0.17 0.12 0.04 0.00 -1.07 0.00 0.00 179.97 178.89 1f68 h ALA 818 N 1.16 1.36 0.05 0.00 0.00 -0.33 0.11 119.26 121.60 1f68 h ALA 818 Ca 0.10 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 1f68 h ALA 818 Cb 0.09 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1f68 h ALA 818 CO -0.13 0.53 -0.02 0.77 0.00 0.00 0.00 179.25 180.39 1f68 h SER 819 N 1.25 -0.06 -0.40 0.00 0.02 0.08 0.28 113.55 114.73 1f68 h SER 819 Ca 0.41 -0.14 0.06 0.00 -0.84 0.00 0.00 61.79 61.29 1f68 h SER 819 Cb 0.05 0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.55 1f68 h SER 819 CO -0.14 0.10 0.07 0.00 -1.14 0.00 0.00 176.83 175.73 1f68 h ALA 820 N 0.73 0.43 -0.53 3.77 0.00 -0.54 -0.38 119.26 122.74 1f68 h ALA 820 Ca -0.01 0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.04 1f68 h ALA 820 Cb 0.19 0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.04 1f68 h ALA 820 CO 0.01 -0.33 0.25 1.25 0.00 0.00 0.00 179.25 180.43 1f68 h LEU 821 N 0.20 0.33 0.46 0.00 5.85 -0.58 -0.72 115.31 120.85 1f68 h LEU 821 Ca 0.19 0.04 -0.02 0.00 0.84 0.00 0.00 57.88 58.94 1f68 h LEU 821 Cb 0.24 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.25 1f68 h LEU 821 CO -0.26 0.22 -0.26 -0.08 -0.34 0.00 0.00 178.44 177.73 1f68 h GLU 822 N 0.47 -0.65 -0.31 1.25 4.81 0.39 0.26 114.58 120.81 1f68 h GLU 822 Ca 0.24 0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.49 1f68 h GLU 822 Cb 0.19 0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.70 1f68 h GLU 822 CO -0.19 -0.43 0.09 0.87 -0.73 0.00 0.00 179.01 178.61 1f68 h LYS 823 N -0.67 0.48 -0.15 1.92 1.79 -0.95 0.26 116.57 119.26 1f68 h LYS 823 Ca -0.05 -0.11 0.05 0.00 -2.18 0.00 0.00 60.65 58.35 1f68 h LYS 823 Cb 0.54 -0.07 -0.06 0.00 -1.58 0.00 0.00 32.23 31.06 1f68 h LYS 823 CO 0.07 0.54 -0.26 0.35 -1.08 0.00 0.00 179.45 179.07 1f68 h PHE 824 N 0.34 -0.70 -0.59 -1.35 3.57 -1.07 -2.10 116.94 115.03 1f68 h PHE 824 Ca 0.10 0.03 0.12 0.00 3.53 0.00 0.00 57.97 61.75 1f68 h PHE 824 Cb 0.27 0.33 -0.10 0.00 2.79 0.00 0.00 35.95 39.24 1f68 h PHE 824 CO 0.01 -0.34 -0.02 0.35 -2.23 0.00 0.00 178.31 176.08 1f68 h PHE 825 N -0.32 -0.07 -0.95 0.41 3.57 -0.17 0.21 116.94 119.62 1f68 h PHE 825 Ca 0.10 0.05 0.12 0.00 3.53 0.00 0.00 57.97 61.77 1f68 h PHE 825 Cb 0.48 0.12 -0.08 0.00 2.79 0.00 0.00 35.95 39.27 1f68 h PHE 825 CO -0.36 -0.17 0.60 1.88 -2.23 0.00 0.00 178.31 178.03 1f68 h TYR 826 N 0.10 1.02 -0.23 0.41 0.05 -0.28 0.40 116.97 118.44 1f68 h TYR 826 Ca 0.31 0.03 -0.03 0.00 0.05 0.00 0.00 58.73 59.08 1f68 h TYR 826 Cb 0.49 -0.33 -0.01 0.00 1.01 0.00 0.00 36.73 37.90 1f68 h TYR 826 CO -0.37 0.42 0.01 0.74 -1.05 0.00 0.00 178.16 177.91 1f68 h PHE 827 N 0.90 0.44 0.00 4.88 0.04 -0.62 -3.13 116.94 119.45 1f68 h PHE 827 Ca 0.46 -0.07 0.00 0.00 2.80 0.00 0.00 57.97 61.16 1f68 h PHE 827 Cb 0.51 -0.12 0.00 0.00 2.20 0.00 0.00 35.95 38.55 1f68 h PHE 827 CO -0.00 0.57 0.00 0.87 -0.60 0.00 0.00 178.31 179.14 1f68 h LYS 828 N 0.18 0.00 -0.59 1.51 1.79 0.88 0.18 116.57 120.53 1f68 h LYS 828 Ca 0.07 0.00 0.06 0.00 -2.18 0.00 0.00 60.65 58.60 1f68 h LYS 828 Cb 0.38 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.00 1f68 h LYS 828 CO 0.01 0.00 0.39 -0.07 -1.08 0.00 0.00 179.45 178.70 1f68 h LEU 829 N 0.00 0.49 0.00 2.94 3.38 -0.26 -1.92 115.31 119.94 1f68 h LEU 829 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1f68 h LEU 829 Cb 0.28 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.93 1f68 h LEU 829 CO 0.00 0.32 -0.04 0.11 0.09 0.00 0.00 178.44 178.92 1f68 h LYS 830 N 0.56 0.00 -3.06 1.13 1.79 -0.87 -3.39 116.57 112.73 1f68 h LYS 830 Ca 0.25 0.00 -0.67 0.00 -2.18 0.00 0.00 60.65 58.05 1f68 h LYS 830 Cb 0.29 0.00 0.03 0.00 -1.58 0.00 0.00 32.23 30.97 1f68 h LYS 830 CO -0.07 0.00 3.82 0.39 -1.08 0.00 0.00 179.45 182.51 1f68 n GLU 831 N -4.56 3.66 0.00 3.15 1.02 0.08 -5.14 120.64 118.85 1f68 n GLU 831 Ca -0.01 -2.23 0.02 0.00 -0.02 0.00 0.00 57.16 54.93 1f68 n GLU 831 Cb 0.02 -2.83 0.14 0.00 -0.02 0.00 0.00 31.44 28.75 1f68 n GLU 831 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72