#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f68 n ASP 731 N 0.00 2.57 0.12 1.61 2.03 -1.26 -4.80 116.55 116.82 1f68 n ASP 731 Ca 0.00 1.13 -0.13 0.00 0.52 0.00 0.00 54.79 56.32 1f68 n ASP 731 Cb 0.00 -1.39 -0.06 0.00 -0.72 0.00 0.00 41.12 38.95 1f68 n ASP 731 CO 0.00 0.00 0.00 1.56 -1.92 0.00 0.00 177.20 176.84 1f68 h GLN 732 N 4.38 -0.36 0.45 -0.67 7.50 -2.05 0.94 115.11 125.29 1f68 h GLN 732 Ca -0.45 0.02 -0.01 0.00 0.50 0.00 0.00 58.65 58.71 1f68 h GLN 732 Cb 1.28 0.08 -0.01 0.00 0.05 0.00 0.00 27.48 28.89 1f68 h GLN 732 CO 0.77 -0.24 -0.31 1.25 -1.50 0.00 0.00 178.83 178.79 1f68 h LEU 733 N -0.38 -0.80 -0.46 1.46 5.85 -1.99 0.90 115.31 119.88 1f68 h LEU 733 Ca 0.02 0.05 0.09 0.00 0.84 0.00 0.00 57.88 58.88 1f68 h LEU 733 Cb 0.38 0.25 -0.10 0.00 0.37 0.00 0.00 40.66 41.56 1f68 h LEU 733 CO -0.08 -0.48 -0.24 0.22 -0.34 0.00 0.00 178.44 177.52 1f68 h TYR 734 N -0.74 -0.63 -0.43 1.25 3.20 -1.87 0.88 116.97 118.63 1f68 h TYR 734 Ca -0.05 0.05 0.01 0.00 3.14 0.00 0.00 58.73 61.89 1f68 h TYR 734 Cb 0.62 0.35 -0.03 0.00 1.54 0.00 0.00 36.73 39.22 1f68 h TYR 734 CO -0.13 -0.32 0.27 1.15 -1.64 0.00 0.00 178.16 177.49 1f68 h THR 735 N -0.15 1.07 0.08 1.81 2.02 -0.51 0.21 112.91 117.44 1f68 h THR 735 Ca 0.21 -0.19 0.01 0.00 0.77 0.00 0.00 66.41 67.22 1f68 h THR 735 Cb 0.48 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 67.36 1f68 h THR 735 CO -0.55 0.10 -0.11 0.74 0.37 0.00 0.00 175.52 176.06 1f68 h THR 736 N 0.55 0.74 -0.77 3.16 2.02 0.06 0.25 112.91 118.91 1f68 h THR 736 Ca 0.17 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 67.32 1f68 h THR 736 Cb -0.02 0.74 -0.04 0.00 -1.74 0.00 0.00 68.15 67.09 1f68 h THR 736 CO -0.06 0.00 0.38 -0.07 0.37 0.00 0.00 175.52 176.14 1f68 h LEU 737 N -0.23 0.98 -0.20 2.58 3.38 -0.52 0.12 115.31 121.42 1f68 h LEU 737 Ca 0.02 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1f68 h LEU 737 Cb 0.24 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1f68 h LEU 737 CO -0.06 0.82 0.12 0.50 0.09 0.00 0.00 178.44 179.92 1f68 h LYS 738 N 1.09 0.27 -0.36 1.13 3.64 -0.26 0.21 116.57 122.28 1f68 h LYS 738 Ca 0.27 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.62 1f68 h LYS 738 Cb 0.09 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.84 1f68 h LYS 738 CO -0.04 0.21 0.19 -0.91 -2.27 0.00 0.00 179.45 176.63 1f68 h ASN 739 N 0.25 0.45 -0.47 4.20 2.35 -0.40 0.16 115.58 122.12 1f68 h ASN 739 Ca 0.07 -0.10 0.05 0.00 -0.55 0.00 0.00 56.30 55.77 1f68 h ASN 739 Cb 0.00 -0.11 -0.04 0.00 0.05 0.00 0.00 38.32 38.22 1f68 h ASN 739 CO -0.01 0.42 0.22 0.25 -1.65 0.00 0.00 177.43 176.65 1f68 h LEU 740 N 0.45 0.30 -0.55 1.61 5.85 -0.59 0.76 115.31 123.13 1f68 h LEU 740 Ca 0.12 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.86 1f68 h LEU 740 Cb 0.08 -0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.06 1f68 h LEU 740 CO -0.02 0.21 0.29 0.25 -0.34 0.00 0.00 178.44 178.83 1f68 h LEU 741 N 0.43 0.70 -0.18 2.25 5.85 -0.27 0.67 115.31 124.77 1f68 h LEU 741 Ca 0.21 -0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.83 1f68 h LEU 741 Cb 0.14 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.98 1f68 h LEU 741 CO -0.16 0.61 0.10 0.00 -0.34 0.00 0.00 178.44 178.65 1f68 h ALA 742 N 1.12 0.22 -0.26 1.25 0.00 -0.10 0.13 119.26 121.62 1f68 h ALA 742 Ca 0.19 -0.00 0.05 0.00 0.00 0.00 0.00 54.91 55.15 1f68 h ALA 742 Cb 0.07 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 17.77 1f68 h ALA 742 CO -0.03 -0.32 -0.04 1.96 0.00 0.00 0.00 179.25 180.82 1f68 h GLN 743 N 0.21 0.03 -0.16 0.00 1.08 -0.61 0.16 115.11 115.82 1f68 h GLN 743 Ca 0.07 -0.00 0.05 0.00 -1.45 0.00 0.00 58.65 57.32 1f68 h GLN 743 Cb -0.00 -0.01 -0.06 0.00 -0.05 0.00 0.00 27.48 27.36 1f68 h GLN 743 CO -0.04 0.02 -0.25 0.82 -0.95 0.00 0.00 178.83 178.43 1f68 h ILE 744 N 0.03 0.39 -0.97 2.54 1.08 -0.44 0.79 117.51 120.93 1f68 h ILE 744 Ca 0.13 0.00 0.04 0.00 -0.39 0.00 0.00 64.86 64.63 1f68 h ILE 744 Cb 0.18 0.39 -0.06 0.00 -3.07 0.00 0.00 36.82 34.27 1f68 h ILE 744 CO -0.25 0.00 0.63 0.11 -0.69 0.00 0.00 178.15 177.96 1f68 h LYS 745 N -0.30 1.19 -0.75 2.37 1.57 -0.30 -2.20 116.57 118.15 1f68 h LYS 745 Ca 0.11 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.80 1f68 h LYS 745 Cb 0.47 -0.27 -0.04 0.00 0.08 0.00 0.00 32.23 32.48 1f68 h LYS 745 CO -0.33 0.79 0.42 0.77 -0.57 0.00 0.00 179.45 180.52 1f68 h SER 746 N 1.23 0.94 -2.02 0.86 0.02 0.08 -3.42 113.55 111.24 1f68 h SER 746 Ca 0.39 -0.10 -0.58 0.00 -0.84 0.00 0.00 61.79 60.66 1f68 h SER 746 Cb 0.00 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.31 1f68 h SER 746 CO -0.12 0.77 1.41 1.57 -1.14 0.00 0.00 176.83 179.32 1f68 n HIS 747 N -4.45 2.09 -0.32 3.45 -0.00 0.20 -4.87 115.22 111.32 1f68 n HIS 747 Ca 0.07 -0.16 0.12 0.00 -0.00 0.00 0.00 57.72 57.74 1f68 n HIS 747 Cb 0.09 -2.73 0.25 0.00 -0.00 0.00 0.00 29.99 27.59 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 13.63 0.05 0.00 1.57 0.11 -1.84 -0.47 132.00 145.05 1f68 h PRO 748 Ca -0.43 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1f68 h PRO 748 Cb 1.25 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.34 1f68 h PRO 748 CO 0.96 0.03 0.36 0.77 -0.21 0.00 0.00 178.00 179.91 1f68 h SER 749 N 0.05 0.00 -0.49 -2.05 0.02 -1.89 0.25 113.55 109.44 1f68 h SER 749 Ca 0.54 0.00 0.12 0.00 -0.84 0.00 0.00 61.79 61.62 1f68 h SER 749 Cb 1.06 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.58 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 1.18 2.33 -0.87 3.77 0.00 -1.30 -3.37 119.26 121.00 1f68 h ALA 750 Ca 0.00 -0.01 0.17 0.00 0.00 0.00 0.00 54.91 55.07 1f68 h ALA 750 Cb 0.72 0.01 -0.16 0.00 0.00 0.00 0.00 17.79 18.35 1f68 h ALA 750 CO 0.00 -0.46 -0.22 -2.67 0.00 0.00 0.00 179.25 175.89 1f68 n TRP 751 N -4.42 0.29 0.22 0.00 4.27 0.07 -0.55 117.44 117.33 1f68 n TRP 751 Ca 0.08 1.06 0.09 0.00 -3.89 0.00 0.00 57.50 54.84 1f68 n TRP 751 Cb 0.50 -0.99 0.48 0.00 -1.36 0.00 0.00 31.31 29.93 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 -0.66 -2.67 0.11 -1.87 -3.22 132.00 123.70 1f68 h PRO 752 Ca 0.41 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.52 1f68 h PRO 752 Cb 0.63 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.74 1f68 h PRO 752 CO -0.89 0.25 0.00 1.19 -0.21 0.00 0.00 178.00 178.34 1f68 n PHE 753 N -3.51 0.88 0.00 0.65 3.72 0.29 -4.71 117.46 114.78 1f68 n PHE 753 Ca -0.00 -0.50 0.00 0.00 -0.05 0.00 0.00 57.45 56.89 1f68 n PHE 753 Cb 0.41 -0.01 0.00 0.00 -0.94 0.00 0.00 39.48 38.94 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 1.42 0.00 -2.56 -1.08 2.81 -1.17 -0.50 117.12 116.04 1f68 n MET 754 Ca 0.22 0.47 -0.27 0.00 -1.81 0.00 0.00 57.70 56.31 1f68 n MET 754 Cb 0.58 -1.44 0.01 0.00 -0.71 0.00 0.00 33.22 31.67 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 -2.75 3.28 0.69 0.03 2.02 -1.26 -0.53 118.70 120.18 1f68 s GLU 755 Ca 0.00 0.09 -0.17 0.00 0.02 0.00 0.00 54.97 54.91 1f68 s GLU 755 Cb 0.00 -2.35 0.01 0.00 0.10 0.00 0.00 34.13 31.90 1f68 s GLU 755 CO 0.00 -0.40 1.23 -2.30 0.02 0.00 0.00 175.26 173.82 1f68 n PRO 756 N -2.37 0.84 -1.90 0.39 -0.02 -1.26 -4.75 135.00 125.93 1f68 n PRO 756 Ca 0.02 0.35 -0.41 0.00 -2.02 0.00 0.00 63.50 61.44 1f68 n PRO 756 Cb 0.56 -2.47 -0.01 0.00 -0.02 0.00 0.00 33.50 31.56 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 -1.60 2.28 -0.65 -1.45 1.01 -1.26 -4.88 120.40 113.86 1f68 s VAL 757 Ca 0.80 0.27 -0.27 0.00 0.00 0.00 0.00 61.98 62.77 1f68 s VAL 757 Cb -0.36 -3.17 0.02 0.00 0.00 0.00 0.00 36.38 32.87 1f68 s VAL 757 CO 0.44 0.06 1.40 -0.54 0.00 0.00 0.00 175.10 176.45 1f68 s LYS 758 N -1.61 3.18 0.46 2.72 1.02 -1.26 -4.86 119.74 119.39 1f68 s LYS 758 Ca 0.54 0.16 0.26 0.00 0.02 0.00 0.00 55.97 56.95 1f68 s LYS 758 Cb -0.45 -4.17 1.30 0.00 -0.52 0.00 0.00 37.83 33.99 1f68 s LYS 758 CO 0.56 -2.11 1.78 0.87 -0.92 0.00 0.00 175.35 175.53 1f68 h LYS 759 N 11.00 0.21 -0.64 1.68 1.57 -1.90 0.27 116.57 128.77 1f68 h LYS 759 Ca -0.27 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.48 1f68 h LYS 759 Cb 1.08 -0.05 -0.03 0.00 0.08 0.00 0.00 32.23 33.31 1f68 h LYS 759 CO 1.23 0.14 0.31 0.66 -0.57 0.00 0.00 179.45 181.22 1f68 h SER 760 N 0.22 0.81 0.00 0.86 4.64 -1.99 -2.85 113.55 115.24 1f68 h SER 760 Ca 0.60 -0.08 -0.24 0.00 -0.47 0.00 0.00 61.79 61.60 1f68 h SER 760 Cb 1.87 -0.21 -0.04 0.00 -0.31 0.00 0.00 62.40 63.71 1f68 h SER 760 CO -0.19 0.68 -1.51 -0.62 -0.87 0.00 0.00 176.83 174.32 1f68 n GLU 761 N -4.35 0.55 -3.15 4.77 1.02 0.71 -4.76 120.64 115.43 1f68 n GLU 761 Ca 0.06 0.43 -0.25 0.00 -0.02 0.00 0.00 57.16 57.38 1f68 n GLU 761 Cb 0.13 -1.62 -0.05 0.00 -0.02 0.00 0.00 31.44 29.87 1f68 n GLU 761 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1f68 n ALA 762 N -3.83 3.79 -0.29 0.62 0.00 0.25 -4.90 120.51 116.14 1f68 n ALA 762 Ca -0.33 -4.35 -0.02 0.00 0.00 0.00 0.00 53.44 48.74 1f68 n ALA 762 Cb 0.66 -0.82 0.10 0.00 0.00 0.00 0.00 19.45 19.38 1f68 n ALA 762 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1f68 h PRO 763 N 3.43 0.95 -1.44 0.00 0.13 -1.68 -2.27 132.00 131.12 1f68 h PRO 763 Ca 0.14 -0.06 0.42 0.00 -0.87 0.00 0.00 66.00 65.63 1f68 h PRO 763 Cb 0.67 -0.22 -0.06 0.00 0.13 0.00 0.00 31.00 31.52 1f68 h PRO 763 CO 0.73 0.63 1.03 0.38 -0.23 0.00 0.00 178.00 180.54 1f68 h ASP 764 N 0.98 0.03 -0.53 1.44 2.03 -1.90 0.15 116.42 118.62 1f68 h ASP 764 Ca 0.32 0.01 0.11 0.00 -0.73 0.00 0.00 57.03 56.73 1f68 h ASP 764 Cb 0.01 0.01 -0.10 0.00 -0.83 0.00 0.00 39.33 38.42 1f68 h ASP 764 CO -0.11 -0.00 -0.10 0.22 -1.03 0.00 0.00 179.24 178.21 1f68 h TYR 765 N 0.02 -0.23 0.00 4.15 3.20 -1.79 0.13 116.97 122.45 1f68 h TYR 765 Ca 0.70 0.05 -0.10 0.00 3.14 0.00 0.00 58.73 62.51 1f68 h TYR 765 Cb 2.73 0.18 -0.01 0.00 1.54 0.00 0.00 36.73 41.17 1f68 h TYR 765 CO -0.00 -0.21 -0.49 1.88 -1.64 0.00 0.00 178.16 177.70 1f68 h TYR 766 N 0.02 0.00 0.11 -3.82 -1.99 -0.89 0.35 116.97 110.76 1f68 h TYR 766 Ca 0.26 0.00 -0.27 0.00 2.00 0.00 0.00 58.73 60.72 1f68 h TYR 766 Cb 0.40 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.13 1f68 h TYR 766 CO -0.42 0.49 -1.20 0.93 -0.00 0.00 0.00 178.16 177.96 1f68 h GLU 767 N 0.00 0.27 0.00 4.88 4.39 -1.28 -3.28 114.58 119.57 1f68 h GLU 767 Ca -0.00 -0.44 0.00 0.00 0.34 0.00 0.00 59.36 59.25 1f68 h GLU 767 Cb 1.15 0.16 0.00 0.00 -0.10 0.00 0.00 28.75 29.96 1f68 h GLU 767 CO 0.06 1.20 -0.19 0.28 -1.16 0.00 0.00 179.01 179.20 1f68 h VAL 768 N 0.09 0.00 -0.80 3.13 2.07 -0.73 -3.40 116.25 116.60 1f68 h VAL 768 Ca -0.12 -0.61 -0.70 0.00 0.82 0.00 0.00 66.70 66.09 1f68 h VAL 768 Cb 1.92 0.00 -0.08 0.00 -1.52 0.00 0.00 31.29 31.61 1f68 h VAL 768 CO 0.20 0.00 2.35 -0.38 0.02 0.00 0.00 177.57 179.75 1f68 n ILE 769 N -3.69 3.87 -0.32 4.57 2.08 0.12 -4.81 119.36 121.18 1f68 n ILE 769 Ca -0.03 -3.91 0.00 0.00 0.56 0.00 0.00 62.75 59.37 1f68 n ILE 769 Cb 0.10 -2.43 0.00 0.00 -0.75 0.00 0.00 39.64 36.56 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 7.33 0.71 -2.79 0.38 1.74 -1.23 -3.76 116.66 119.04 1f68 n ARG 770 Ca 0.48 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 57.46 1f68 n ARG 770 Cb 0.43 -1.14 0.04 0.00 -1.02 0.00 0.00 32.46 30.77 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 1.61 -0.26 -1.92 -1.55 3.72 -1.26 -5.12 117.46 112.68 1f68 n PHE 771 Ca 0.00 -2.74 -0.39 0.00 -0.05 0.00 0.00 57.45 54.27 1f68 n PHE 771 Cb 0.36 0.26 0.01 0.00 -0.94 0.00 0.00 39.48 39.17 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 -1.90 3.61 0.04 -1.08 0.04 -1.25 -4.97 135.00 129.50 1f68 s PRO 772 Ca 0.28 2.21 -0.28 0.00 0.04 0.00 0.00 61.00 63.25 1f68 s PRO 772 Cb 0.41 -2.53 0.09 0.00 0.04 0.00 0.00 34.50 32.51 1f68 s PRO 772 CO -0.02 -0.81 0.97 -1.50 0.04 0.00 0.00 177.00 175.68 1f68 s ILE 773 N -1.29 0.00 0.00 0.56 1.10 -1.26 -5.08 121.20 115.22 1f68 s ILE 773 Ca 0.63 -0.28 0.00 0.00 -0.51 0.00 0.00 60.65 60.49 1f68 s ILE 773 Cb -0.39 -1.48 0.00 0.00 0.15 0.00 0.00 42.46 40.74 1f68 s ILE 773 CO 0.49 0.00 0.00 -0.90 -2.11 0.00 0.00 174.94 172.42 1f68 n ASP 774 N -0.34 0.00 0.02 4.50 5.68 -1.26 -4.88 116.55 120.26 1f68 n ASP 774 Ca -0.07 0.00 -0.08 0.00 -0.50 0.00 0.00 54.79 54.14 1f68 n ASP 774 Cb 0.61 0.00 0.08 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 0.54 -0.22 -2.12 3.38 -0.40 0.17 115.31 116.66 1f68 h LEU 775 Ca 0.00 -0.29 0.04 0.00 0.09 0.00 0.00 57.88 57.72 1f68 h LEU 775 Cb 0.00 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.56 1f68 h LEU 775 CO 0.00 0.98 -0.01 0.50 0.09 0.00 0.00 178.44 180.00 1f68 h LYS 776 N 0.38 0.06 -0.96 1.13 3.64 -1.04 0.21 116.57 119.98 1f68 h LYS 776 Ca 0.01 -0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.39 1f68 h LYS 776 Cb 1.08 -0.01 -0.05 0.00 -0.41 0.00 0.00 32.23 32.83 1f68 h LYS 776 CO 0.10 0.04 0.64 1.15 -2.27 0.00 0.00 179.45 179.11 1f68 h THR 777 N 0.06 1.24 -0.54 1.00 2.02 -1.68 0.80 112.91 115.81 1f68 h THR 777 Ca 0.11 -0.45 0.09 0.00 0.77 0.00 0.00 66.41 66.93 1f68 h THR 777 Cb 0.14 -0.17 -0.07 0.00 -1.74 0.00 0.00 68.15 66.30 1f68 h THR 777 CO -0.18 0.24 0.12 0.24 0.37 0.00 0.00 175.52 176.31 1f68 h MET 778 N 1.30 0.26 -0.29 6.66 2.86 -0.12 0.11 114.93 125.70 1f68 h MET 778 Ca 0.35 -0.02 0.01 0.00 -2.06 0.00 0.00 59.70 57.99 1f68 h MET 778 Cb -0.14 -0.06 -0.02 0.00 0.06 0.00 0.00 31.60 31.44 1f68 h MET 778 CO -0.08 0.17 0.17 1.15 1.06 0.00 0.00 176.91 179.38 1f68 h THR 779 N 0.26 1.03 0.06 2.22 2.02 0.55 0.19 112.91 119.25 1f68 h THR 779 Ca 0.28 -0.12 0.02 0.00 0.77 0.00 0.00 66.41 67.36 1f68 h THR 779 Cb 0.38 0.65 -0.03 0.00 -1.74 0.00 0.00 68.15 67.41 1f68 h THR 779 CO -0.35 0.06 -0.18 -0.33 0.37 0.00 0.00 175.52 175.10 1f68 h GLU 780 N 0.35 -0.31 -0.68 6.66 5.08 -0.32 0.09 114.58 125.45 1f68 h GLU 780 Ca 0.11 0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.51 1f68 h GLU 780 Cb -0.00 0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.28 1f68 h GLU 780 CO -0.05 -0.21 0.45 0.00 -1.00 0.00 0.00 179.01 178.20 1f68 h ARG 781 N -0.33 0.88 0.21 2.33 3.08 -0.54 0.16 114.38 120.18 1f68 h ARG 781 Ca 0.04 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 60.03 1f68 h ARG 781 Cb 0.37 -0.20 -0.00 0.00 0.08 0.00 0.00 29.97 30.22 1f68 h ARG 781 CO -0.13 0.59 -0.11 1.25 -1.07 0.00 0.00 179.97 180.49 1f68 h LEU 782 N 0.91 -0.27 -1.21 3.04 5.85 -0.43 0.73 115.31 123.92 1f68 h LEU 782 Ca 0.25 0.01 0.11 0.00 0.84 0.00 0.00 57.88 59.09 1f68 h LEU 782 Cb -0.09 0.07 -0.07 0.00 0.37 0.00 0.00 40.66 40.95 1f68 h LEU 782 CO -0.06 -0.19 0.57 0.03 -0.34 0.00 0.00 178.44 178.46 1f68 h ARG 783 N -0.30 0.82 0.00 1.25 3.08 -0.62 0.66 114.38 119.26 1f68 h ARG 783 Ca -0.03 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 59.98 1f68 h ARG 783 Cb 0.24 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 30.11 1f68 h ARG 783 CO 0.04 0.54 0.00 0.43 -1.07 0.00 0.00 179.97 179.91 1f68 n SER 784 N -4.54 0.00 -3.14 7.04 7.64 0.52 -4.89 113.62 116.25 1f68 n SER 784 Ca 0.16 -1.61 -0.23 0.00 1.01 0.00 0.00 58.87 58.20 1f68 n SER 784 Cb 0.35 0.00 0.03 0.00 -1.01 0.00 0.00 64.21 63.57 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 -0.68 -4.57 -0.16 1.43 3.00 0.22 -4.88 116.66 111.03 1f68 n ARG 785 Ca 0.08 0.78 -0.07 0.00 -0.00 0.00 0.00 57.85 58.64 1f68 n ARG 785 Cb 0.04 -5.61 0.02 0.00 0.00 0.00 0.00 32.46 26.91 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 -1.31 0.58 0.00 -0.14 5.03 -1.11 -3.33 116.97 116.69 1f68 h TYR 786 Ca -0.50 0.01 -0.70 0.00 2.58 0.00 0.00 58.73 60.13 1f68 h TYR 786 Cb 1.34 -0.19 -0.02 0.00 1.55 0.00 0.00 36.73 39.41 1f68 h TYR 786 CO 0.57 0.36 3.21 0.66 -1.32 0.00 0.00 178.16 181.64 1f68 n TYR 787 N -4.77 3.23 0.30 -3.82 4.01 -1.26 -4.68 117.16 110.17 1f68 n TYR 787 Ca 0.02 -2.92 0.16 0.00 -0.16 0.00 0.00 57.90 55.00 1f68 n TYR 787 Cb 0.03 -2.49 0.94 0.00 -0.31 0.00 0.00 39.34 37.51 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 3.85 0.50 -3.95 -0.72 -1.51 -1.98 -3.41 116.25 109.03 1f68 h VAL 788 Ca 0.61 0.00 -0.25 0.00 -1.23 0.00 0.00 66.70 65.83 1f68 h VAL 788 Cb 0.57 1.00 -0.22 0.00 -2.13 0.00 0.00 31.29 30.51 1f68 h VAL 788 CO 1.87 0.00 -0.73 0.42 -1.23 0.00 0.00 177.57 177.90 1f68 s THR 789 N -4.61 0.38 0.48 7.19 -4.23 -1.26 -5.04 115.64 108.55 1f68 s THR 789 Ca -0.05 -0.87 0.18 0.00 -1.18 0.00 0.00 61.69 59.77 1f68 s THR 789 Cb 0.15 -0.45 0.35 0.00 1.34 0.00 0.00 72.50 73.89 1f68 s THR 789 CO 0.54 -0.33 2.00 -0.09 -0.54 0.00 0.00 174.62 176.20 1f68 h ARG 790 N 4.81 0.21 -1.01 3.99 2.43 -1.98 -0.82 114.38 122.01 1f68 h ARG 790 Ca -0.33 -0.01 0.28 0.00 -0.81 0.00 0.00 59.98 59.10 1f68 h ARG 790 Cb 1.20 -0.05 -0.13 0.00 -0.42 0.00 0.00 29.97 30.57 1f68 h ARG 790 CO 0.42 0.14 0.60 0.87 -1.51 0.00 0.00 179.97 180.49 1f68 h LYS 791 N 0.22 0.45 -0.17 0.20 1.79 -1.96 0.24 116.57 117.34 1f68 h LYS 791 Ca 0.24 -0.03 -0.15 0.00 -2.18 0.00 0.00 60.65 58.53 1f68 h LYS 791 Cb 0.65 -0.10 -0.01 0.00 -1.58 0.00 0.00 32.23 31.19 1f68 h LYS 791 CO -0.04 0.30 -0.51 -0.07 -1.08 0.00 0.00 179.45 178.05 1f68 h LEU 792 N 0.47 0.53 -0.15 2.94 3.38 -1.53 0.91 115.31 121.86 1f68 h LEU 792 Ca 0.68 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 58.37 1f68 h LEU 792 Cb 1.43 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 42.03 1f68 h LEU 792 CO -0.51 0.95 0.06 0.15 0.09 0.00 0.00 178.44 179.18 1f68 h PHE 793 N 0.38 0.23 -0.16 1.13 3.04 -0.70 0.28 116.94 121.14 1f68 h PHE 793 Ca 0.01 -0.02 0.05 0.00 3.98 0.00 0.00 57.97 62.00 1f68 h PHE 793 Cb 1.03 -0.07 -0.06 0.00 2.56 0.00 0.00 35.95 39.41 1f68 h PHE 793 CO 0.04 0.31 -0.22 0.28 -2.02 0.00 0.00 178.31 176.70 1f68 h VAL 794 N 0.08 0.45 -0.26 1.41 2.07 -0.65 0.17 116.25 119.52 1f68 h VAL 794 Ca 0.05 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.63 1f68 h VAL 794 Cb 0.18 0.45 -0.06 0.00 -1.52 0.00 0.00 31.29 30.34 1f68 h VAL 794 CO -0.00 0.00 -0.15 0.00 0.02 0.00 0.00 177.57 177.44 1f68 h ALA 795 N 0.74 0.04 -0.60 1.67 0.00 -0.62 0.11 119.26 120.59 1f68 h ALA 795 Ca 0.11 0.10 -0.10 0.00 0.00 0.00 0.00 54.91 55.01 1f68 h ALA 795 Cb 0.43 0.35 -0.02 0.00 0.00 0.00 0.00 17.79 18.55 1f68 h ALA 795 CO -0.32 -0.56 -0.02 -0.44 0.00 0.00 0.00 179.25 177.91 1f68 h ASP 796 N -0.13 1.06 -0.26 0.00 5.19 -0.48 0.36 116.42 122.17 1f68 h ASP 796 Ca 0.14 -0.31 -0.02 0.00 -0.62 0.00 0.00 57.03 56.22 1f68 h ASP 796 Cb 0.34 -0.29 -0.01 0.00 0.18 0.00 0.00 39.33 39.55 1f68 h ASP 796 CO -0.34 1.12 0.09 0.25 -3.12 0.00 0.00 179.24 177.24 1f68 h LEU 797 N 0.98 0.36 -1.41 1.55 7.12 -0.35 0.13 115.31 123.69 1f68 h LEU 797 Ca 0.17 -0.19 0.09 0.00 0.13 0.00 0.00 57.88 58.08 1f68 h LEU 797 Cb 0.59 -0.10 -0.05 0.00 -0.53 0.00 0.00 40.66 40.57 1f68 h LEU 797 CO 0.04 0.45 0.49 1.56 -0.13 0.00 0.00 178.44 180.85 1f68 h GLN 798 N 0.25 0.65 -0.54 1.25 4.20 -0.60 -0.89 115.11 119.44 1f68 h GLN 798 Ca 0.08 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.74 1f68 h GLN 798 Cb 0.21 -0.15 -0.02 0.00 0.30 0.00 0.00 27.48 27.82 1f68 h GLN 798 CO -0.00 0.43 0.27 -0.09 -0.67 0.00 0.00 178.83 178.76 1f68 h ARG 799 N 0.67 0.77 -0.07 1.46 2.43 0.10 0.20 114.38 119.94 1f68 h ARG 799 Ca 0.34 -0.11 0.04 0.00 -0.81 0.00 0.00 59.98 59.44 1f68 h ARG 799 Cb 0.43 -0.14 -0.04 0.00 -0.42 0.00 0.00 29.97 29.80 1f68 h ARG 799 CO -0.12 0.62 -0.18 0.28 -1.51 0.00 0.00 179.97 179.06 1f68 h VAL 800 N 0.72 0.55 -0.18 0.20 2.07 0.49 0.19 116.25 120.30 1f68 h VAL 800 Ca 0.19 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.74 1f68 h VAL 800 Cb 0.10 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.40 1f68 h VAL 800 CO -0.03 0.00 -0.02 0.40 0.02 0.00 0.00 177.57 177.95 1f68 h ILE 801 N -0.25 0.86 0.60 4.57 2.04 -0.91 0.28 117.51 124.70 1f68 h ILE 801 Ca 0.08 -0.01 -0.02 0.00 1.00 0.00 0.00 64.86 65.90 1f68 h ILE 801 Cb 0.36 0.82 -0.01 0.00 -0.74 0.00 0.00 36.82 37.26 1f68 h ILE 801 CO -0.22 0.01 -0.39 0.00 0.00 0.00 0.00 178.15 177.54 1f68 h ALA 802 N 1.16 -0.98 -0.64 1.87 0.00 -0.39 -0.92 119.26 119.36 1f68 h ALA 802 Ca 0.08 -0.19 0.12 0.00 0.00 0.00 0.00 54.91 54.92 1f68 h ALA 802 Cb 0.11 0.50 -0.12 0.00 0.00 0.00 0.00 17.79 18.27 1f68 h ALA 802 CO -0.15 -1.07 -0.27 -0.91 0.00 0.00 0.00 179.25 176.84 1f68 h ASN 803 N -0.95 -0.97 0.29 0.00 4.21 -0.44 0.22 115.58 117.95 1f68 h ASN 803 Ca -0.07 0.22 0.00 0.00 1.21 0.00 0.00 56.30 57.66 1f68 h ASN 803 Cb 0.78 0.53 -0.04 0.00 -1.12 0.00 0.00 38.32 38.47 1f68 h ASN 803 CO 0.06 -0.28 -0.47 0.00 -1.29 0.00 0.00 177.43 175.45 1f68 h ARG 805 N -0.82 0.66 0.14 0.00 3.08 -0.20 0.72 114.38 117.96 1f68 h ARG 805 Ca -0.02 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 59.90 1f68 h ARG 805 Cb 0.77 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.72 1f68 h ARG 805 CO -0.17 0.61 -0.07 0.93 -1.07 0.00 0.00 179.97 180.21 1f68 h GLU 806 N 0.64 -0.18 -0.02 0.04 5.08 -0.45 -3.37 114.58 116.33 1f68 h GLU 806 Ca 0.15 0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 58.46 1f68 h GLU 806 Cb 0.26 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.55 1f68 h GLU 806 CO -0.00 0.14 -0.22 -0.92 -1.00 0.00 0.00 179.01 177.01 1f68 h TYR 807 N -0.50 0.26 -3.89 4.33 3.20 -0.61 -3.46 116.97 116.30 1f68 h TYR 807 Ca -0.02 -0.13 -0.47 0.00 3.14 0.00 0.00 58.73 61.25 1f68 h TYR 807 Cb 0.40 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.62 1f68 h TYR 807 CO 0.03 0.88 0.21 -0.80 -1.64 0.00 0.00 178.16 176.84 1f68 s ASN 808 N -6.25 6.77 0.66 -2.11 0.01 0.22 -5.03 114.94 109.21 1f68 s ASN 808 Ca -0.16 1.42 -0.18 0.00 -0.71 0.00 0.00 52.86 53.24 1f68 s ASN 808 Cb 0.01 -2.43 -0.01 0.00 0.41 0.00 0.00 41.25 39.23 1f68 s ASN 808 CO 0.74 -0.33 1.24 -0.81 -1.51 0.00 0.00 177.10 176.43 1f68 n PRO 809 N -0.75 0.99 -2.11 -0.60 -0.04 -1.26 -4.74 135.00 126.48 1f68 n PRO 809 Ca 0.05 0.40 -0.36 0.00 -0.04 0.00 0.00 63.50 63.54 1f68 n PRO 809 Cb 0.54 -2.48 0.02 0.00 -0.04 0.00 0.00 33.50 31.53 1f68 n PRO 809 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1f68 s PRO 810 N -3.37 3.30 -1.52 0.54 0.04 -1.26 -3.40 135.00 129.33 1f68 s PRO 810 Ca 0.81 1.81 -0.12 0.00 0.04 0.00 0.00 61.00 63.54 1f68 s PRO 810 Cb -0.38 -2.12 0.08 0.00 0.04 0.00 0.00 34.50 32.13 1f68 s PRO 810 CO 0.42 -0.94 0.92 -3.47 0.04 0.00 0.00 177.00 173.97 1f68 n ASP 811 N -1.14 -4.15 -4.88 6.66 2.03 -1.26 -5.00 116.55 108.81 1f68 n ASP 811 Ca 0.11 -0.81 -0.21 0.00 0.52 0.00 0.00 54.79 54.39 1f68 n ASP 811 Cb 0.49 -3.78 0.06 0.00 -0.72 0.00 0.00 41.12 37.18 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 -3.45 4.94 0.26 1.67 1.04 -1.22 -4.91 113.70 112.03 1f68 s SER 812 Ca 0.58 -0.31 -0.01 0.00 0.48 0.00 0.00 55.95 56.69 1f68 s SER 812 Cb -0.29 -0.35 0.53 0.00 0.10 0.00 0.00 66.02 66.00 1f68 s SER 812 CO 0.84 -1.41 1.77 -0.33 0.98 0.00 0.00 173.24 175.09 1f68 h GLU 813 N -0.08 0.65 -0.21 4.02 3.07 -1.94 0.96 114.58 121.04 1f68 h GLU 813 Ca -0.38 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 58.44 1f68 h GLU 813 Cb 1.28 -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 0.14 1.88 -1.40 0.00 0.00 179.01 180.51 1f68 h TYR 814 N 0.67 0.26 -0.10 4.33 0.05 -1.94 0.20 116.97 120.44 1f68 h TYR 814 Ca 0.46 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.25 1f68 h TYR 814 Cb 0.63 -0.09 -0.00 0.00 1.01 0.00 0.00 36.73 38.27 1f68 h TYR 814 CO -0.08 0.18 0.07 0.00 -1.05 0.00 0.00 178.16 177.27 1f68 h ARG 816 N 0.13 0.27 -0.24 0.00 3.08 -0.63 0.17 114.38 117.16 1f68 h ARG 816 Ca 0.04 -0.02 0.03 0.00 0.07 0.00 0.00 59.98 60.10 1f68 h ARG 816 Cb -0.01 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 29.95 1f68 h ARG 816 CO -0.01 0.18 0.07 0.00 -1.07 0.00 0.00 179.97 179.15 1f68 h ALA 818 N 1.16 1.39 -0.22 0.00 0.00 -0.33 0.12 119.26 121.37 1f68 h ALA 818 Ca 0.11 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 1f68 h ALA 818 Cb 0.08 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1f68 h ALA 818 CO -0.12 0.57 -0.09 0.77 0.00 0.00 0.00 179.25 180.38 1f68 h SER 819 N 1.17 0.47 -0.26 0.00 0.02 0.07 0.18 113.55 115.20 1f68 h SER 819 Ca 0.32 -0.40 0.02 0.00 -0.84 0.00 0.00 61.79 60.89 1f68 h SER 819 Cb -0.14 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 62.25 1f68 h SER 819 CO -0.07 0.76 0.12 0.00 -1.14 0.00 0.00 176.83 176.49 1f68 h ALA 820 N 0.72 0.30 -0.29 3.77 0.00 -0.49 -0.06 119.26 123.22 1f68 h ALA 820 Ca 0.05 0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.04 1f68 h ALA 820 Cb 0.57 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.28 1f68 h ALA 820 CO 0.03 -0.29 -0.11 1.25 0.00 0.00 0.00 179.25 180.13 1f68 h LEU 821 N 0.25 -0.38 0.29 0.00 5.85 -0.66 0.88 115.31 121.54 1f68 h LEU 821 Ca 0.11 0.10 0.00 0.00 0.84 0.00 0.00 57.88 58.93 1f68 h LEU 821 Cb 0.05 0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 1f68 h LEU 821 CO -0.09 -0.14 -0.30 -0.08 -0.34 0.00 0.00 178.44 177.50 1f68 h GLU 822 N -0.06 -0.60 -0.22 1.25 4.81 -0.24 0.22 114.58 119.74 1f68 h GLU 822 Ca 0.15 0.04 0.01 0.00 -0.13 0.00 0.00 59.36 59.43 1f68 h GLU 822 Cb 0.28 0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.78 1f68 h GLU 822 CO -0.33 -0.40 0.12 0.87 -0.73 0.00 0.00 179.01 178.54 1f68 h LYS 823 N -0.62 0.25 -0.24 1.92 1.57 -0.78 0.21 116.57 118.87 1f68 h LYS 823 Ca -0.01 -0.01 0.04 0.00 -1.87 0.00 0.00 60.65 58.79 1f68 h LYS 823 Cb 0.57 -0.06 -0.04 0.00 0.08 0.00 0.00 32.23 32.78 1f68 h LYS 823 CO -0.06 0.16 -0.01 0.35 -0.57 0.00 0.00 179.45 179.32 1f68 h PHE 824 N 0.26 -0.03 0.23 -1.35 3.57 -0.68 0.16 116.94 119.09 1f68 h PHE 824 Ca 0.09 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.61 1f68 h PHE 824 Cb 0.00 0.05 -0.03 0.00 2.79 0.00 0.00 35.95 38.77 1f68 h PHE 824 CO -0.08 -0.05 -0.28 0.35 -2.23 0.00 0.00 178.31 176.02 1f68 h PHE 825 N 0.06 -0.75 -0.79 0.41 3.57 -0.19 0.11 116.94 119.36 1f68 h PHE 825 Ca 0.11 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.63 1f68 h PHE 825 Cb 0.15 0.30 -0.04 0.00 2.79 0.00 0.00 35.95 39.15 1f68 h PHE 825 CO -0.20 -0.40 0.51 1.88 -2.23 0.00 0.00 178.31 177.87 1f68 h TYR 826 N -0.56 1.01 -0.05 0.41 0.05 -0.77 0.41 116.97 117.47 1f68 h TYR 826 Ca 0.00 0.01 0.03 0.00 0.05 0.00 0.00 58.73 58.82 1f68 h TYR 826 Cb 0.54 -0.34 -0.03 0.00 1.01 0.00 0.00 36.73 37.91 1f68 h TYR 826 CO -0.20 0.65 -0.12 0.35 -1.05 0.00 0.00 178.16 177.79 1f68 h PHE 827 N 1.08 -0.30 -0.43 4.88 3.57 -0.12 0.56 116.94 126.18 1f68 h PHE 827 Ca 0.29 0.01 0.06 0.00 3.53 0.00 0.00 57.97 61.86 1f68 h PHE 827 Cb -0.09 0.14 -0.05 0.00 2.79 0.00 0.00 35.95 38.74 1f68 h PHE 827 CO 0.00 -0.18 0.13 0.87 -2.23 0.00 0.00 178.31 176.90 1f68 h LYS 828 N -0.18 0.27 -0.47 1.11 1.79 0.20 0.12 116.57 119.41 1f68 h LYS 828 Ca 0.06 -0.02 0.07 0.00 -2.18 0.00 0.00 60.65 58.58 1f68 h LYS 828 Cb 0.26 -0.06 -0.06 0.00 -1.58 0.00 0.00 32.23 30.79 1f68 h LYS 828 CO -0.16 0.18 0.14 -0.07 -1.08 0.00 0.00 179.45 178.46 1f68 h LEU 829 N 0.28 0.10 -0.78 2.94 3.38 -0.62 0.59 115.31 121.20 1f68 h LEU 829 Ca 0.21 0.07 -0.01 0.00 0.09 0.00 0.00 57.88 58.23 1f68 h LEU 829 Cb 0.23 0.07 -0.04 0.00 0.09 0.00 0.00 40.66 41.01 1f68 h LEU 829 CO -0.24 0.09 0.44 0.11 0.09 0.00 0.00 178.44 178.93 1f68 h LYS 830 N 0.29 1.07 -0.66 1.13 1.57 -0.01 -2.25 116.57 117.72 1f68 h LYS 830 Ca 0.23 -0.12 0.03 0.00 -1.87 0.00 0.00 60.65 58.93 1f68 h LYS 830 Cb 0.26 -0.22 -0.04 0.00 0.08 0.00 0.00 32.23 32.31 1f68 h LYS 830 CO -0.26 0.78 0.40 0.93 -0.57 0.00 0.00 179.45 180.73 1f68 h GLU 831 N 1.07 0.76 0.00 3.15 5.08 -0.05 -3.51 114.58 121.07 1f68 h GLU 831 Ca 0.27 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.59 1f68 h GLU 831 Cb 0.01 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.09 1f68 h GLU 831 CO -0.05 0.50 0.00 0.41 -1.00 0.00 0.00 179.01 178.87