#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f68 s ASP 731 N 0.00 5.07 0.13 1.61 -4.77 -1.26 -4.91 116.67 112.54 1f68 s ASP 731 Ca 0.00 -0.60 -0.20 0.00 -3.30 0.00 0.00 52.55 48.45 1f68 s ASP 731 Cb 0.00 -0.05 -0.02 0.00 -1.09 0.00 0.00 42.92 41.76 1f68 s ASP 731 CO 0.00 -1.32 1.71 1.56 0.70 0.00 0.00 175.17 177.83 1f68 h GLN 732 N 0.12 0.05 0.55 2.11 7.50 -2.05 0.62 115.11 124.01 1f68 h GLN 732 Ca -0.34 -0.00 -0.02 0.00 0.50 0.00 0.00 58.65 58.79 1f68 h GLN 732 Cb 1.28 -0.01 -0.01 0.00 0.05 0.00 0.00 27.48 28.79 1f68 h GLN 732 CO 0.42 0.03 -0.37 1.25 -1.50 0.00 0.00 178.83 178.67 1f68 h LEU 733 N 0.05 -0.93 -0.60 1.46 5.85 -1.99 0.10 115.31 119.25 1f68 h LEU 733 Ca 0.10 0.06 0.12 0.00 0.84 0.00 0.00 57.88 59.00 1f68 h LEU 733 Cb 0.13 0.28 -0.10 0.00 0.37 0.00 0.00 40.66 41.35 1f68 h LEU 733 CO -0.18 -0.56 0.04 0.22 -0.34 0.00 0.00 178.44 177.62 1f68 h TYR 734 N -0.88 0.04 -0.49 1.25 3.20 -1.88 0.17 116.97 118.38 1f68 h TYR 734 Ca -0.06 0.04 0.03 0.00 3.14 0.00 0.00 58.73 61.88 1f68 h TYR 734 Cb 0.73 0.07 -0.04 0.00 1.54 0.00 0.00 36.73 39.03 1f68 h TYR 734 CO -0.12 -0.12 0.28 1.15 -1.64 0.00 0.00 178.16 177.71 1f68 h THR 735 N 0.16 1.02 -0.14 1.81 2.02 -0.57 0.17 112.91 117.37 1f68 h THR 735 Ca 0.31 -0.19 0.01 0.00 0.77 0.00 0.00 66.41 67.32 1f68 h THR 735 Cb 0.50 0.42 -0.01 0.00 -1.74 0.00 0.00 68.15 67.31 1f68 h THR 735 CO -0.48 0.10 0.05 0.74 0.37 0.00 0.00 175.52 176.31 1f68 h THR 736 N 0.55 0.98 -0.94 3.16 2.02 0.98 0.00 112.91 119.66 1f68 h THR 736 Ca 0.21 -0.04 0.00 0.00 0.77 0.00 0.00 66.41 67.35 1f68 h THR 736 Cb 0.06 0.84 -0.05 0.00 -1.74 0.00 0.00 68.15 67.26 1f68 h THR 736 CO -0.11 0.02 0.61 -0.07 0.37 0.00 0.00 175.52 176.34 1f68 h LEU 737 N 0.13 1.10 0.03 2.58 3.38 -0.33 0.16 115.31 122.35 1f68 h LEU 737 Ca 0.06 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 1f68 h LEU 737 Cb 0.03 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.50 1f68 h LEU 737 CO -0.05 0.81 -0.01 0.50 0.09 0.00 0.00 178.44 179.77 1f68 h LYS 738 N 1.28 -0.03 -0.31 1.13 3.64 -0.32 0.11 116.57 122.08 1f68 h LYS 738 Ca 0.34 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.72 1f68 h LYS 738 Cb -0.12 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.69 1f68 h LYS 738 CO -0.07 -0.02 0.17 -0.91 -2.27 0.00 0.00 179.45 176.35 1f68 h ASN 739 N -0.04 0.38 -0.17 4.20 2.35 -0.47 0.95 115.58 122.78 1f68 h ASN 739 Ca -0.00 -0.07 0.05 0.00 -0.55 0.00 0.00 56.30 55.72 1f68 h ASN 739 Cb 0.03 -0.10 -0.06 0.00 0.05 0.00 0.00 38.32 38.24 1f68 h ASN 739 CO 0.01 0.34 -0.27 0.25 -1.65 0.00 0.00 177.43 176.10 1f68 h LEU 740 N 0.38 -0.86 -0.28 1.61 5.85 -0.59 0.96 115.31 122.38 1f68 h LEU 740 Ca 0.11 0.14 0.04 0.00 0.84 0.00 0.00 57.88 59.00 1f68 h LEU 740 Cb 0.04 0.38 -0.03 0.00 0.37 0.00 0.00 40.66 41.42 1f68 h LEU 740 CO -0.02 -0.32 0.07 0.25 -0.34 0.00 0.00 178.44 178.09 1f68 h LEU 741 N -0.32 0.05 -0.19 2.25 5.85 -0.43 0.14 115.31 122.64 1f68 h LEU 741 Ca 0.11 0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.91 1f68 h LEU 741 Cb 0.49 0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.53 1f68 h LEU 741 CO -0.35 0.06 -0.08 0.00 -0.34 0.00 0.00 178.44 177.72 1f68 h ALA 742 N 1.19 0.08 -0.09 1.25 0.00 -0.36 0.12 119.26 121.46 1f68 h ALA 742 Ca 0.13 0.08 0.04 0.00 0.00 0.00 0.00 54.91 55.15 1f68 h ALA 742 Cb 0.12 0.21 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 1f68 h ALA 742 CO -0.15 -0.51 -0.20 1.96 0.00 0.00 0.00 179.25 180.34 1f68 h GLN 743 N -0.06 -0.27 -0.21 0.00 1.08 -0.44 0.18 115.11 115.41 1f68 h GLN 743 Ca 0.10 0.02 0.05 0.00 -1.45 0.00 0.00 58.65 57.37 1f68 h GLN 743 Cb 0.21 0.06 -0.05 0.00 -0.05 0.00 0.00 27.48 27.65 1f68 h GLN 743 CO -0.23 -0.18 -0.10 0.82 -0.95 0.00 0.00 178.83 178.19 1f68 h ILE 744 N -0.28 0.68 -0.62 2.54 2.04 -0.49 0.92 117.51 122.30 1f68 h ILE 744 Ca 0.09 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.91 1f68 h ILE 744 Cb 0.40 0.68 -0.03 0.00 -0.74 0.00 0.00 36.82 37.13 1f68 h ILE 744 CO -0.25 0.00 0.25 0.11 0.00 0.00 0.00 178.15 178.26 1f68 h LYS 745 N -0.08 0.91 -0.54 2.37 1.57 -0.42 -2.56 116.57 117.81 1f68 h LYS 745 Ca 0.11 -0.14 -0.05 0.00 -1.87 0.00 0.00 60.65 58.70 1f68 h LYS 745 Cb 0.25 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 1f68 h LYS 745 CO -0.26 0.74 0.13 0.77 -0.57 0.00 0.00 179.45 180.26 1f68 h SER 746 N 0.89 0.82 -1.68 0.86 0.02 0.09 -3.43 113.55 111.11 1f68 h SER 746 Ca 0.21 -0.23 -0.64 0.00 -0.84 0.00 0.00 61.79 60.29 1f68 h SER 746 Cb 0.16 -0.22 0.00 0.00 0.14 0.00 0.00 62.40 62.49 1f68 h SER 746 CO -0.02 0.84 1.26 1.57 -1.14 0.00 0.00 176.83 179.34 1f68 n HIS 747 N -4.42 2.02 -0.33 3.45 -0.00 0.25 -4.85 115.22 111.35 1f68 n HIS 747 Ca 0.02 0.10 0.13 0.00 -0.00 0.00 0.00 57.72 57.97 1f68 n HIS 747 Cb 0.23 -2.62 0.26 0.00 -0.00 0.00 0.00 29.99 27.86 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 11.09 0.03 0.00 1.57 0.11 -1.85 -0.09 132.00 142.87 1f68 h PRO 748 Ca -0.40 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.71 1f68 h PRO 748 Cb 1.29 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1f68 h PRO 748 CO 0.97 0.02 0.31 0.77 -0.21 0.00 0.00 178.00 179.87 1f68 h SER 749 N 0.04 0.00 -0.55 -2.05 0.02 -1.88 0.19 113.55 109.32 1f68 h SER 749 Ca 0.56 0.00 0.12 0.00 -0.84 0.00 0.00 61.79 61.63 1f68 h SER 749 Cb 1.12 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.63 1f68 h SER 749 CO -0.87 0.00 0.38 0.00 -1.14 0.00 0.00 176.83 175.19 1f68 h ALA 750 N 1.23 2.21 -0.92 3.77 0.00 -1.23 -3.37 119.26 120.95 1f68 h ALA 750 Ca 0.00 -0.01 0.19 0.00 0.00 0.00 0.00 54.91 55.09 1f68 h ALA 750 Cb 0.62 -0.03 -0.17 0.00 0.00 0.00 0.00 17.79 18.21 1f68 h ALA 750 CO 0.00 -0.35 -0.21 -2.67 0.00 0.00 0.00 179.25 176.02 1f68 n TRP 751 N -4.44 0.35 0.24 0.00 4.27 0.05 -0.46 117.44 117.45 1f68 n TRP 751 Ca 0.09 1.12 0.12 0.00 -3.89 0.00 0.00 57.50 54.94 1f68 n TRP 751 Cb 0.46 -1.04 0.58 0.00 -1.36 0.00 0.00 31.31 29.95 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 -0.44 -2.67 0.11 -1.86 -3.19 132.00 123.95 1f68 h PRO 752 Ca 0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.56 1f68 h PRO 752 Cb 0.70 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.81 1f68 h PRO 752 CO -0.94 0.17 0.00 1.19 -0.21 0.00 0.00 178.00 178.21 1f68 n PHE 753 N -3.44 1.02 0.08 0.65 3.72 0.39 -4.71 117.46 115.17 1f68 n PHE 753 Ca -0.01 -0.66 -0.03 0.00 -0.05 0.00 0.00 57.45 56.70 1f68 n PHE 753 Cb 0.35 -0.20 -0.02 0.00 -0.94 0.00 0.00 39.48 38.67 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 2.77 -0.20 -6.46 -1.08 2.86 -1.52 0.63 114.93 111.93 1f68 h MET 754 Ca 0.00 0.01 -0.45 0.00 -2.06 0.00 0.00 59.70 57.20 1f68 h MET 754 Cb 1.24 0.05 0.01 0.00 0.06 0.00 0.00 31.60 32.96 1f68 h MET 754 CO 0.16 -0.13 -0.25 -1.21 1.06 0.00 0.00 176.91 176.54 1f68 s GLU 755 N -3.46 3.15 0.56 1.72 2.02 -1.26 -0.30 118.70 121.13 1f68 s GLU 755 Ca -0.03 -0.76 -0.21 0.00 0.02 0.00 0.00 54.97 53.99 1f68 s GLU 755 Cb 0.00 -2.72 -0.05 0.00 0.10 0.00 0.00 34.13 31.46 1f68 s GLU 755 CO 0.09 -0.02 1.31 -2.30 0.02 0.00 0.00 175.26 174.36 1f68 n PRO 756 N -1.79 1.56 -1.65 0.39 -0.02 -1.26 -4.79 135.00 127.44 1f68 n PRO 756 Ca -0.01 0.58 -0.42 0.00 -2.02 0.00 0.00 63.50 61.63 1f68 n PRO 756 Cb 0.58 -2.52 -0.03 0.00 -0.02 0.00 0.00 33.50 31.51 1f68 n PRO 756 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 1f68 n VAL 757 N -1.17 0.68 -2.41 -1.45 0.31 -1.26 -4.93 118.33 108.11 1f68 n VAL 757 Ca 0.11 -0.21 -0.32 0.00 -0.01 0.00 0.00 64.34 63.92 1f68 n VAL 757 Cb 0.45 -2.36 -0.03 0.00 -0.91 0.00 0.00 33.84 30.98 1f68 n VAL 757 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 1f68 s LYS 758 N 4.86 3.95 0.51 5.55 1.02 -1.26 -4.83 119.74 129.54 1f68 s LYS 758 Ca 0.92 0.95 0.22 0.00 0.02 0.00 0.00 55.97 58.08 1f68 s LYS 758 Cb -0.42 -2.14 1.35 0.00 -0.52 0.00 0.00 37.83 36.10 1f68 s LYS 758 CO 0.41 -0.26 2.09 0.87 -0.92 0.00 0.00 175.35 177.53 1f68 h LYS 759 N 0.93 0.00 0.00 1.68 1.79 -1.91 0.18 116.57 119.23 1f68 h LYS 759 Ca -0.47 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 57.98 1f68 h LYS 759 Cb 1.18 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.83 1f68 h LYS 759 CO 0.61 0.11 -0.11 0.66 -1.08 0.00 0.00 179.45 179.64 1f68 h SER 760 N 0.00 0.00 0.00 0.86 4.64 -2.01 -3.35 113.55 113.69 1f68 h SER 760 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1f68 h SER 760 Cb 0.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.33 1f68 h SER 760 CO 0.01 0.11 -0.59 -0.62 -0.87 0.00 0.00 176.83 174.88 1f68 n GLU 761 N -3.47 0.39 -2.81 4.77 1.02 0.43 -4.99 120.64 115.98 1f68 n GLU 761 Ca -0.01 0.33 -0.03 0.00 -0.02 0.00 0.00 57.16 57.43 1f68 n GLU 761 Cb 0.27 -1.38 0.01 0.00 -0.02 0.00 0.00 31.44 30.31 1f68 n GLU 761 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1f68 s ALA 762 N -2.85 -2.18 0.27 0.62 0.00 -0.07 -5.00 121.76 112.54 1f68 s ALA 762 Ca -0.17 -0.33 0.00 0.00 0.00 0.00 0.00 51.96 51.46 1f68 s ALA 762 Cb 0.02 -2.73 0.59 0.00 0.00 0.00 0.00 23.12 21.01 1f68 s ALA 762 CO 0.25 -2.24 1.73 -1.35 0.00 0.00 0.00 175.76 174.15 1f68 h PRO 763 N 5.20 0.49 -1.43 0.00 0.11 -1.73 -0.44 132.00 134.19 1f68 h PRO 763 Ca 0.06 -0.03 0.42 0.00 0.11 0.00 0.00 66.00 66.56 1f68 h PRO 763 Cb 1.12 -0.11 -0.07 0.00 0.11 0.00 0.00 31.00 32.05 1f68 h PRO 763 CO 0.02 0.32 1.01 0.38 -0.21 0.00 0.00 178.00 179.52 1f68 h ASP 764 N 0.50 0.07 -0.75 -2.05 2.03 -1.95 0.65 116.42 114.92 1f68 h ASP 764 Ca 0.49 0.03 0.17 0.00 -0.73 0.00 0.00 57.03 56.99 1f68 h ASP 764 Cb 0.80 0.02 -0.12 0.00 -0.83 0.00 0.00 39.33 39.20 1f68 h ASP 764 CO -0.43 -0.02 0.09 0.22 -1.03 0.00 0.00 179.24 178.07 1f68 h TYR 765 N 0.05 0.11 0.00 4.15 3.20 -1.45 0.62 116.97 123.65 1f68 h TYR 765 Ca 0.71 0.05 0.00 0.00 3.14 0.00 0.00 58.73 62.63 1f68 h TYR 765 Cb 2.70 0.07 0.00 0.00 1.54 0.00 0.00 36.73 41.03 1f68 h TYR 765 CO -0.00 -0.18 0.00 1.88 -1.64 0.00 0.00 178.16 178.22 1f68 h TYR 766 N 0.17 0.00 0.15 -3.82 0.05 -1.05 0.35 116.97 112.82 1f68 h TYR 766 Ca 0.43 0.00 -0.30 0.00 0.05 0.00 0.00 58.73 58.90 1f68 h TYR 766 Cb 0.76 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.50 1f68 h TYR 766 CO -0.34 0.00 -1.53 0.93 -1.05 0.00 0.00 178.16 176.17 1f68 h GLU 767 N 0.00 0.31 0.01 4.88 4.39 -1.08 -3.29 114.58 119.81 1f68 h GLU 767 Ca 0.00 -0.53 -0.00 0.00 0.34 0.00 0.00 59.36 59.17 1f68 h GLU 767 Cb 0.70 0.20 0.00 0.00 -0.10 0.00 0.00 28.75 29.55 1f68 h GLU 767 CO 0.00 1.25 -0.01 0.28 -1.16 0.00 0.00 179.01 179.38 1f68 h VAL 768 N -0.13 0.37 -2.79 3.13 2.07 -0.94 -3.40 116.25 114.56 1f68 h VAL 768 Ca -0.31 -1.26 -0.78 0.00 0.82 0.00 0.00 66.70 65.17 1f68 h VAL 768 Cb 1.90 0.70 -0.23 0.00 -1.52 0.00 0.00 31.29 32.13 1f68 h VAL 768 CO 0.11 0.12 0.96 -0.38 0.02 0.00 0.00 177.57 178.41 1f68 n ILE 769 N -4.76 4.58 -0.03 4.57 2.08 0.12 -4.88 119.36 121.04 1f68 n ILE 769 Ca -0.02 -5.17 0.00 0.00 0.56 0.00 0.00 62.75 58.12 1f68 n ILE 769 Cb 0.10 -2.44 0.00 0.00 -0.75 0.00 0.00 39.64 36.55 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 3.49 0.72 -2.74 0.38 1.74 -1.24 -3.98 116.66 115.04 1f68 n ARG 770 Ca 0.30 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 57.28 1f68 n ARG 770 Cb 0.39 -1.14 0.05 0.00 -1.02 0.00 0.00 32.46 30.74 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 1.33 -0.17 -1.99 -1.55 3.72 -1.26 -5.11 117.46 112.44 1f68 n PHE 771 Ca 0.00 -2.64 -0.37 0.00 -0.05 0.00 0.00 57.45 54.39 1f68 n PHE 771 Cb 0.36 0.26 0.03 0.00 -0.94 0.00 0.00 39.48 39.20 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 -1.96 3.06 -0.15 -1.08 0.04 -1.26 -4.97 135.00 128.70 1f68 s PRO 772 Ca 0.27 1.90 -0.31 0.00 0.04 0.00 0.00 61.00 62.90 1f68 s PRO 772 Cb 0.42 -2.03 0.13 0.00 0.04 0.00 0.00 34.50 33.06 1f68 s PRO 772 CO -0.01 -1.15 1.07 -1.50 0.04 0.00 0.00 177.00 175.44 1f68 s ILE 773 N -1.52 0.00 0.00 0.56 1.10 -1.26 -5.07 121.20 115.01 1f68 s ILE 773 Ca 0.75 0.00 -0.30 0.00 -0.51 0.00 0.00 60.65 60.60 1f68 s ILE 773 Cb -0.32 -1.00 0.11 0.00 0.15 0.00 0.00 42.46 41.40 1f68 s ILE 773 CO 0.36 0.00 1.24 1.51 -2.11 0.00 0.00 174.94 175.94 1f68 s ASP 774 N -1.67 -0.08 0.20 4.50 1.47 -1.26 -4.79 116.67 115.04 1f68 s ASP 774 Ca 0.04 -0.17 -0.04 0.00 1.18 0.00 0.00 52.55 53.56 1f68 s ASP 774 Cb -0.01 0.21 0.13 0.00 -0.34 0.00 0.00 42.92 42.91 1f68 s ASP 774 CO -0.04 -0.39 1.55 -0.07 0.68 0.00 0.00 175.17 176.91 1f68 h LEU 775 N 2.00 0.71 0.02 2.11 3.38 -0.61 0.24 115.31 123.16 1f68 h LEU 775 Ca -0.29 -0.33 0.02 0.00 0.09 0.00 0.00 57.88 57.37 1f68 h LEU 775 Cb 1.21 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.73 1f68 h LEU 775 CO 0.28 1.04 -0.15 0.50 0.09 0.00 0.00 178.44 180.20 1f68 h LYS 776 N 0.55 -0.25 -0.81 1.13 3.64 -0.88 0.56 116.57 120.51 1f68 h LYS 776 Ca 0.04 0.02 0.05 0.00 -1.27 0.00 0.00 60.65 59.49 1f68 h LYS 776 Cb 0.94 0.06 -0.06 0.00 -0.41 0.00 0.00 32.23 32.77 1f68 h LYS 776 CO 0.09 -0.16 0.51 1.15 -2.27 0.00 0.00 179.45 178.76 1f68 h THR 777 N -0.26 1.06 -0.49 1.00 2.02 -1.69 0.15 112.91 114.72 1f68 h THR 777 Ca 0.04 -0.33 0.08 0.00 0.77 0.00 0.00 66.41 66.98 1f68 h THR 777 Cb 0.31 0.03 -0.07 0.00 -1.74 0.00 0.00 68.15 66.69 1f68 h THR 777 CO -0.13 0.17 0.10 0.24 0.37 0.00 0.00 175.52 176.27 1f68 h MET 778 N 0.95 0.23 0.04 6.66 2.86 -0.12 0.15 114.93 125.69 1f68 h MET 778 Ca 0.34 -0.01 0.02 0.00 -2.06 0.00 0.00 59.70 57.99 1f68 h MET 778 Cb 0.11 -0.05 -0.03 0.00 0.06 0.00 0.00 31.60 31.69 1f68 h MET 778 CO -0.15 0.15 -0.15 1.15 1.06 0.00 0.00 176.91 178.97 1f68 h THR 779 N 0.23 0.64 -0.52 2.22 2.02 0.70 0.18 112.91 118.39 1f68 h THR 779 Ca 0.24 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.45 1f68 h THR 779 Cb 0.32 0.64 -0.03 0.00 -1.74 0.00 0.00 68.15 67.34 1f68 h THR 779 CO -0.32 0.00 0.31 -0.33 0.37 0.00 0.00 175.52 175.56 1f68 h GLU 780 N -0.27 0.60 -0.63 6.66 4.39 -0.60 -0.24 114.58 124.50 1f68 h GLU 780 Ca 0.04 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 1f68 h GLU 780 Cb 0.31 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.79 1f68 h GLU 780 CO -0.12 0.40 0.32 0.00 -1.16 0.00 0.00 179.01 178.45 1f68 h ARG 781 N 0.62 0.89 0.20 2.33 3.08 -0.38 0.16 114.38 121.28 1f68 h ARG 781 Ca 0.21 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.13 1f68 h ARG 781 Cb 0.02 -0.17 -0.00 0.00 0.08 0.00 0.00 29.97 29.91 1f68 h ARG 781 CO -0.09 0.70 -0.11 1.25 -1.07 0.00 0.00 179.97 180.65 1f68 h LEU 782 N 0.86 -0.27 -0.96 3.04 5.85 -0.24 0.79 115.31 124.38 1f68 h LEU 782 Ca 0.22 0.01 0.14 0.00 0.84 0.00 0.00 57.88 59.09 1f68 h LEU 782 Cb 0.09 0.08 -0.09 0.00 0.37 0.00 0.00 40.66 41.10 1f68 h LEU 782 CO -0.03 -0.18 0.58 0.03 -0.34 0.00 0.00 178.44 178.50 1f68 h ARG 783 N -0.29 0.84 -0.24 1.25 3.08 -0.77 0.15 114.38 118.39 1f68 h ARG 783 Ca -0.02 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 59.98 1f68 h ARG 783 Cb 0.23 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.10 1f68 h ARG 783 CO 0.03 0.55 0.00 0.43 -1.07 0.00 0.00 179.97 179.91 1f68 n SER 784 N -4.71 0.24 -2.98 7.04 7.64 0.54 -4.89 113.62 116.51 1f68 n SER 784 Ca 0.19 -1.98 -0.22 0.00 1.01 0.00 0.00 58.87 57.87 1f68 n SER 784 Cb 0.41 -0.12 0.02 0.00 -1.01 0.00 0.00 64.21 63.51 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 -0.38 -4.17 0.02 1.43 1.74 0.51 -4.90 116.66 110.92 1f68 n ARG 785 Ca 0.00 0.84 -0.12 0.00 -0.77 0.00 0.00 57.85 57.80 1f68 n ARG 785 Cb 0.06 -5.64 -0.07 0.00 -1.02 0.00 0.00 32.46 25.78 1f68 n ARG 785 CO 0.00 0.00 0.00 -0.92 -1.52 0.00 0.00 177.63 175.19 1f68 h TYR 786 N -1.10 0.02 0.00 -1.55 5.03 -1.06 -3.34 116.97 114.97 1f68 h TYR 786 Ca -0.50 -0.00 -0.66 0.00 2.58 0.00 0.00 58.73 60.15 1f68 h TYR 786 Cb 1.35 -0.01 0.01 0.00 1.55 0.00 0.00 36.73 39.63 1f68 h TYR 786 CO 0.57 0.11 3.60 0.66 -1.32 0.00 0.00 178.16 181.78 1f68 n TYR 787 N -5.03 2.61 0.29 -3.82 4.01 -1.26 -4.63 117.16 109.33 1f68 n TYR 787 Ca -0.07 -2.98 0.15 0.00 -0.16 0.00 0.00 57.90 54.84 1f68 n TYR 787 Cb 0.08 -2.45 0.87 0.00 -0.31 0.00 0.00 39.34 37.52 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 3.29 0.47 -3.95 -0.72 -1.51 -1.98 -3.41 116.25 108.42 1f68 h VAL 788 Ca 0.78 -0.23 -0.31 0.00 -1.23 0.00 0.00 66.70 65.70 1f68 h VAL 788 Cb 0.37 1.16 -0.24 0.00 -2.13 0.00 0.00 31.29 30.44 1f68 h VAL 788 CO 1.80 0.05 -0.75 0.42 -1.23 0.00 0.00 177.57 177.86 1f68 s THR 789 N -4.37 0.56 0.43 7.19 -4.23 -1.26 -5.04 115.64 108.92 1f68 s THR 789 Ca -0.04 -0.81 0.17 0.00 -1.18 0.00 0.00 61.69 59.83 1f68 s THR 789 Cb 0.14 -0.57 0.36 0.00 1.34 0.00 0.00 72.50 73.77 1f68 s THR 789 CO 0.55 -0.19 1.91 -0.09 -0.54 0.00 0.00 174.62 176.26 1f68 h ARG 790 N 5.01 0.39 -0.96 3.99 2.43 -1.99 -0.57 114.38 122.68 1f68 h ARG 790 Ca -0.34 -0.02 0.21 0.00 -0.81 0.00 0.00 59.98 59.02 1f68 h ARG 790 Cb 1.20 -0.09 -0.11 0.00 -0.42 0.00 0.00 29.97 30.55 1f68 h ARG 790 CO 0.44 0.26 0.53 0.87 -1.51 0.00 0.00 179.97 180.56 1f68 h LYS 791 N 0.40 0.59 -0.33 0.20 1.79 -1.96 0.14 116.57 117.41 1f68 h LYS 791 Ca 0.39 -0.04 -0.12 0.00 -2.18 0.00 0.00 60.65 58.71 1f68 h LYS 791 Cb 0.93 -0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 31.43 1f68 h LYS 791 CO -0.12 0.39 -0.27 -0.07 -1.08 0.00 0.00 179.45 178.30 1f68 h LEU 792 N 0.61 0.69 -0.09 2.94 3.38 -1.48 0.93 115.31 122.29 1f68 h LEU 792 Ca 0.58 -0.26 -0.00 0.00 0.09 0.00 0.00 57.88 58.28 1f68 h LEU 792 Cb 0.99 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.54 1f68 h LEU 792 CO -0.44 0.93 0.05 0.15 0.09 0.00 0.00 178.44 179.23 1f68 h PHE 793 N 0.58 0.13 -0.22 1.13 3.04 -0.93 -0.35 116.94 120.33 1f68 h PHE 793 Ca 0.08 -0.00 0.06 0.00 3.98 0.00 0.00 57.97 62.08 1f68 h PHE 793 Cb 0.76 -0.04 -0.06 0.00 2.56 0.00 0.00 35.95 39.17 1f68 h PHE 793 CO 0.04 0.18 -0.18 0.28 -2.02 0.00 0.00 178.31 176.60 1f68 h VAL 794 N 0.05 0.52 0.22 1.41 2.07 -0.56 0.11 116.25 120.07 1f68 h VAL 794 Ca 0.03 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.56 1f68 h VAL 794 Cb 0.09 0.52 -0.04 0.00 -1.52 0.00 0.00 31.29 30.34 1f68 h VAL 794 CO -0.00 0.00 -0.43 0.00 0.02 0.00 0.00 177.57 177.15 1f68 h ALA 795 N 0.94 -0.83 -0.22 1.67 0.00 -0.53 0.89 119.26 121.18 1f68 h ALA 795 Ca 0.13 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1f68 h ALA 795 Cb 0.37 0.69 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1f68 h ALA 795 CO -0.33 -1.03 0.11 -0.44 0.00 0.00 0.00 179.25 177.57 1f68 h ASP 796 N -0.73 0.28 0.10 0.00 5.19 -0.87 0.17 116.42 120.56 1f68 h ASP 796 Ca -0.00 -0.10 -0.00 0.00 -0.62 0.00 0.00 57.03 56.30 1f68 h ASP 796 Cb 0.72 -0.07 0.00 0.00 0.18 0.00 0.00 39.33 40.16 1f68 h ASP 796 CO -0.19 0.30 -0.05 0.25 -3.12 0.00 0.00 179.24 176.43 1f68 h LEU 797 N 0.23 -0.11 -1.60 1.55 7.12 -0.67 0.72 115.31 122.55 1f68 h LEU 797 Ca 0.08 -0.04 0.05 0.00 0.13 0.00 0.00 57.88 58.10 1f68 h LEU 797 Cb 0.09 0.03 -0.03 0.00 -0.53 0.00 0.00 40.66 40.22 1f68 h LEU 797 CO -0.01 -0.04 0.34 1.56 -0.13 0.00 0.00 178.44 180.16 1f68 h GLN 798 N -0.18 0.49 -0.58 1.25 4.20 -0.73 -0.84 115.11 118.72 1f68 h GLN 798 Ca -0.01 -0.03 -0.06 0.00 0.06 0.00 0.00 58.65 58.61 1f68 h GLN 798 Cb 0.14 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 27.79 1f68 h GLN 798 CO 0.02 0.33 0.12 -0.09 -0.67 0.00 0.00 178.83 178.54 1f68 h ARG 799 N 0.51 0.92 -0.26 1.46 2.43 0.59 0.27 114.38 120.29 1f68 h ARG 799 Ca 0.22 -0.21 0.06 0.00 -0.81 0.00 0.00 59.98 59.24 1f68 h ARG 799 Cb 0.21 -0.13 -0.06 0.00 -0.42 0.00 0.00 29.97 29.58 1f68 h ARG 799 CO -0.06 0.84 -0.13 0.28 -1.51 0.00 0.00 179.97 179.39 1f68 h VAL 800 N 0.87 0.59 -0.35 0.20 2.07 0.52 0.16 116.25 120.31 1f68 h VAL 800 Ca 0.18 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.68 1f68 h VAL 800 Cb 0.35 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 30.70 1f68 h VAL 800 CO 0.00 0.00 0.14 0.40 0.02 0.00 0.00 177.57 178.13 1f68 h ILE 801 N -0.10 1.19 0.27 4.57 2.04 -0.82 0.15 117.51 124.82 1f68 h ILE 801 Ca 0.14 -0.58 0.00 0.00 1.00 0.00 0.00 64.86 65.42 1f68 h ILE 801 Cb 0.31 0.91 -0.02 0.00 -0.74 0.00 0.00 36.82 37.28 1f68 h ILE 801 CO -0.32 0.20 -0.26 0.00 0.00 0.00 0.00 178.15 177.77 1f68 h ALA 802 N 0.98 -0.54 -0.54 1.87 0.00 -0.24 0.16 119.26 120.95 1f68 h ALA 802 Ca 0.12 -0.08 0.11 0.00 0.00 0.00 0.00 54.91 55.05 1f68 h ALA 802 Cb 0.19 0.36 -0.11 0.00 0.00 0.00 0.00 17.79 18.23 1f68 h ALA 802 CO -0.01 -0.83 -0.24 -0.91 0.00 0.00 0.00 179.25 177.25 1f68 h ASN 803 N -0.56 -0.84 -0.15 0.00 4.21 -0.53 0.24 115.58 117.94 1f68 h ASN 803 Ca -0.01 0.19 0.05 0.00 1.21 0.00 0.00 56.30 57.74 1f68 h ASN 803 Cb 0.51 0.46 -0.06 0.00 -1.12 0.00 0.00 38.32 38.11 1f68 h ASN 803 CO -0.04 -0.26 -0.20 0.00 -1.29 0.00 0.00 177.43 175.63 1f68 h ARG 805 N -0.24 0.23 -0.14 0.00 3.08 0.16 0.18 114.38 117.64 1f68 h ARG 805 Ca 0.11 -0.09 -0.03 0.00 0.07 0.00 0.00 59.98 60.03 1f68 h ARG 805 Cb 0.40 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 30.44 1f68 h ARG 805 CO -0.30 0.55 -0.03 0.93 -1.07 0.00 0.00 179.97 180.05 1f68 h GLU 806 N 0.20 0.27 -0.02 0.04 5.08 -0.25 -3.35 114.58 116.53 1f68 h GLU 806 Ca 0.02 -0.10 -0.07 0.00 -1.00 0.00 0.00 59.36 58.22 1f68 h GLU 806 Cb 0.70 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.94 1f68 h GLU 806 CO 0.05 0.56 -0.24 -0.92 -1.00 0.00 0.00 179.01 177.46 1f68 h TYR 807 N -0.04 0.29 -2.85 4.33 3.20 -0.66 -3.45 116.97 117.80 1f68 h TYR 807 Ca 0.04 -0.14 -0.67 0.00 3.14 0.00 0.00 58.73 61.09 1f68 h TYR 807 Cb 0.46 -0.04 -0.09 0.00 1.54 0.00 0.00 36.73 38.59 1f68 h TYR 807 CO 0.05 0.89 -0.52 -0.80 -1.64 0.00 0.00 178.16 176.15 1f68 s ASN 808 N -6.27 6.06 0.77 -2.11 0.01 0.61 -5.09 114.94 108.91 1f68 s ASN 808 Ca -0.15 0.37 -0.13 0.00 -0.71 0.00 0.00 52.86 52.24 1f68 s ASN 808 Cb 0.02 -1.91 0.06 0.00 0.41 0.00 0.00 41.25 39.83 1f68 s ASN 808 CO 0.74 0.39 1.16 -2.16 -1.51 0.00 0.00 177.10 175.73 1f68 s PRO 809 N -0.94 1.96 0.21 -0.60 0.04 -1.26 -4.48 135.00 129.93 1f68 s PRO 809 Ca 0.14 1.58 -0.09 0.00 0.04 0.00 0.00 61.00 62.67 1f68 s PRO 809 Cb -0.12 -1.83 0.26 0.00 0.04 0.00 0.00 34.50 32.85 1f68 s PRO 809 CO 0.03 -1.93 1.77 -1.00 0.04 0.00 0.00 177.00 175.92 1f68 h PRO 810 N -0.75 0.52 -5.31 0.56 0.13 -1.96 -2.96 132.00 122.23 1f68 h PRO 810 Ca -0.46 -0.03 -0.52 0.00 -0.87 0.00 0.00 66.00 64.12 1f68 h PRO 810 Cb 1.27 -0.12 -0.04 0.00 0.13 0.00 0.00 31.00 32.25 1f68 h PRO 810 CO 0.48 0.34 1.80 -3.47 -0.23 0.00 0.00 178.00 176.93 1f68 n ASP 811 N -4.90 3.65 -3.86 1.44 2.03 -1.26 -4.44 116.55 109.21 1f68 n ASP 811 Ca 0.08 -2.78 -0.09 0.00 0.52 0.00 0.00 54.79 52.53 1f68 n ASP 811 Cb 0.22 -1.64 -0.07 0.00 -0.72 0.00 0.00 41.12 38.91 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 5.25 0.13 0.17 1.67 1.04 -1.12 -5.01 113.70 115.82 1f68 s SER 812 Ca 0.60 -0.64 -0.14 0.00 0.48 0.00 0.00 55.95 56.25 1f68 s SER 812 Cb 0.04 0.33 0.06 0.00 0.10 0.00 0.00 66.02 66.55 1f68 s SER 812 CO 0.10 -0.71 1.78 -0.33 0.98 0.00 0.00 173.24 175.05 1f68 h GLU 813 N 2.82 0.74 -0.06 4.02 3.07 -1.90 -1.26 114.58 122.00 1f68 h GLU 813 Ca -0.34 -0.08 0.03 0.00 -0.50 0.00 0.00 59.36 58.47 1f68 h GLU 813 Cb 1.20 -0.14 -0.06 0.00 -0.84 0.00 0.00 28.75 28.90 1f68 h GLU 813 CO 0.56 0.57 -0.49 1.88 -1.40 0.00 0.00 179.01 180.13 1f68 h TYR 814 N 0.71 -1.42 -0.64 4.33 -1.99 -1.95 0.12 116.97 116.13 1f68 h TYR 814 Ca 0.19 0.05 -0.07 0.00 2.00 0.00 0.00 58.73 60.90 1f68 h TYR 814 Cb 0.04 0.63 -0.03 0.00 2.00 0.00 0.00 36.73 39.38 1f68 h TYR 814 CO -0.02 -0.53 0.12 0.00 -0.00 0.00 0.00 178.16 177.73 1f68 h ARG 816 N 0.96 -0.03 -0.59 0.00 3.08 -1.06 0.88 114.38 117.62 1f68 h ARG 816 Ca 0.20 0.00 0.04 0.00 0.07 0.00 0.00 59.98 60.29 1f68 h ARG 816 Cb 0.41 0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.42 1f68 h ARG 816 CO 0.01 -0.02 0.34 0.00 -1.07 0.00 0.00 179.97 179.23 1f68 h ALA 818 N 1.28 1.42 -0.03 0.00 0.00 -0.12 0.19 119.26 122.01 1f68 h ALA 818 Ca 0.25 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 1f68 h ALA 818 Cb 0.08 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.54 1f68 h ALA 818 CO -0.13 0.53 0.01 0.77 0.00 0.00 0.00 179.25 180.43 1f68 h SER 819 N 1.11 0.04 -0.44 0.00 0.02 0.26 0.20 113.55 114.73 1f68 h SER 819 Ca 0.30 -0.22 0.04 0.00 -0.84 0.00 0.00 61.79 61.08 1f68 h SER 819 Cb -0.11 -0.01 -0.04 0.00 0.14 0.00 0.00 62.40 62.37 1f68 h SER 819 CO -0.07 0.25 0.20 0.00 -1.14 0.00 0.00 176.83 176.08 1f68 h ALA 820 N 0.79 0.55 -0.36 3.77 0.00 -0.64 -0.11 119.26 123.26 1f68 h ALA 820 Ca 0.01 0.03 0.06 0.00 0.00 0.00 0.00 54.91 55.01 1f68 h ALA 820 Cb 0.23 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 1f68 h ALA 820 CO -0.00 -0.16 0.04 1.25 0.00 0.00 0.00 179.25 180.38 1f68 h LEU 821 N 0.41 -0.06 0.06 0.00 5.85 -0.52 0.53 115.31 121.58 1f68 h LEU 821 Ca 0.20 0.07 0.01 0.00 0.84 0.00 0.00 57.88 59.00 1f68 h LEU 821 Cb 0.13 0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.26 1f68 h LEU 821 CO -0.16 0.00 -0.12 -0.08 -0.34 0.00 0.00 178.44 177.75 1f68 h GLU 822 N 0.15 -0.22 0.17 1.25 4.57 0.04 0.25 114.58 120.80 1f68 h GLU 822 Ca 0.18 0.02 -0.00 0.00 -1.18 0.00 0.00 59.36 58.37 1f68 h GLU 822 Cb 0.22 0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 28.86 1f68 h GLU 822 CO -0.26 -0.15 -0.12 -0.22 -1.18 0.00 0.00 179.01 177.08 1f68 h LYS 823 N -0.23 -0.28 -0.40 1.92 1.63 -0.67 0.12 116.57 118.65 1f68 h LYS 823 Ca 0.02 0.02 0.05 0.00 -0.85 0.00 0.00 60.65 59.89 1f68 h LYS 823 Cb 0.25 0.06 -0.05 0.00 -0.60 0.00 0.00 32.23 31.90 1f68 h LYS 823 CO -0.07 -0.19 0.14 0.35 -3.45 0.00 0.00 179.45 176.22 1f68 h PHE 824 N -0.29 0.24 0.11 1.91 3.57 -0.79 0.40 116.94 122.09 1f68 h PHE 824 Ca -0.01 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.52 1f68 h PHE 824 Cb 0.25 -0.05 -0.02 0.00 2.79 0.00 0.00 35.95 38.92 1f68 h PHE 824 CO -0.10 0.09 -0.17 0.35 -2.23 0.00 0.00 178.31 176.25 1f68 h PHE 825 N 0.29 -0.44 -0.68 0.41 3.57 -0.17 0.46 116.94 120.38 1f68 h PHE 825 Ca 0.19 0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.74 1f68 h PHE 825 Cb 0.18 0.18 -0.05 0.00 2.79 0.00 0.00 35.95 39.05 1f68 h PHE 825 CO -0.15 -0.25 0.40 1.88 -2.23 0.00 0.00 178.31 177.95 1f68 h TYR 826 N -0.34 0.74 -0.60 0.41 0.05 -0.44 0.40 116.97 117.20 1f68 h TYR 826 Ca 0.02 0.02 0.10 0.00 0.05 0.00 0.00 58.73 58.93 1f68 h TYR 826 Cb 0.35 -0.23 -0.08 0.00 1.01 0.00 0.00 36.73 37.77 1f68 h TYR 826 CO -0.17 0.39 0.17 0.35 -1.05 0.00 0.00 178.16 177.85 1f68 h PHE 827 N 0.76 0.28 -0.01 4.88 3.04 -0.46 0.01 116.94 125.43 1f68 h PHE 827 Ca 0.29 0.03 -0.11 0.00 3.98 0.00 0.00 57.97 62.16 1f68 h PHE 827 Cb 0.12 -0.04 -0.02 0.00 2.56 0.00 0.00 35.95 38.57 1f68 h PHE 827 CO -0.06 0.03 -0.52 0.87 -2.02 0.00 0.00 178.31 176.61 1f68 h LYS 828 N 0.32 0.03 0.12 1.11 1.79 0.80 0.48 116.57 121.21 1f68 h LYS 828 Ca 0.31 -0.02 -0.01 0.00 -2.18 0.00 0.00 60.65 58.75 1f68 h LYS 828 Cb 0.43 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.08 1f68 h LYS 828 CO -0.36 0.54 -0.06 -0.07 -1.08 0.00 0.00 179.45 178.43 1f68 h LEU 829 N 0.03 -0.13 -1.73 2.94 3.38 0.60 -2.52 115.31 117.86 1f68 h LEU 829 Ca -0.00 -0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 1f68 h LEU 829 Cb 0.92 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.70 1f68 h LEU 829 CO 0.07 -0.02 -0.17 0.11 0.09 0.00 0.00 178.44 178.52 1f68 h LYS 830 N -0.23 0.00 -5.13 1.13 1.57 -0.83 -3.47 116.57 109.61 1f68 h LYS 830 Ca -0.02 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.44 1f68 h LYS 830 Cb 0.19 0.00 0.13 0.00 0.08 0.00 0.00 32.23 32.63 1f68 h LYS 830 CO 0.03 0.17 -0.60 0.39 -0.57 0.00 0.00 179.45 178.86 1f68 n GLU 831 N -4.07 -6.47 0.00 3.15 -0.58 0.15 -5.08 120.64 107.73 1f68 n GLU 831 Ca -0.02 0.71 0.00 0.00 -0.42 0.00 0.00 57.16 57.43 1f68 n GLU 831 Cb 0.25 -5.39 0.00 0.00 -0.57 0.00 0.00 31.44 25.73 1f68 n GLU 831 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06