#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 2.90 -0.12 1.61 2.03 -1.26 -4.86 116.55 116.85 1f68 n ASP 731 Ca 0.00 1.09 -0.09 0.00 0.52 0.00 0.00 54.79 56.31 1f68 n ASP 731 Cb 0.00 -1.39 0.06 0.00 -0.72 0.00 0.00 41.12 39.07 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 5.79 0.86 0.46 -0.67 1.08 -2.04 0.61 115.11 121.20 1f68 h GLN 732 Ca -0.45 -0.35 -0.01 0.00 -1.45 0.00 0.00 58.65 56.38 1f68 h GLN 732 Cb 1.26 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 28.65 1f68 h GLN 732 CO 0.87 0.99 -0.33 1.25 -0.95 0.00 0.00 178.83 180.66 1f68 h LEU 733 N 0.75 -0.85 -0.62 1.46 5.85 -1.98 0.12 115.31 120.05 1f68 h LEU 733 Ca 0.10 0.06 0.13 0.00 0.84 0.00 0.00 57.88 59.01 1f68 h LEU 733 Cb 0.74 0.26 -0.11 0.00 0.37 0.00 0.00 40.66 41.93 1f68 h LEU 733 CO 0.06 -0.50 -0.08 0.22 -0.34 0.00 0.00 178.44 177.80 1f68 h TYR 734 N -0.77 -0.20 -0.61 1.25 3.20 -1.82 0.17 116.97 118.18 1f68 h TYR 734 Ca -0.05 0.05 0.05 0.00 3.14 0.00 0.00 58.73 61.93 1f68 h TYR 734 Cb 0.65 0.18 -0.05 0.00 1.54 0.00 0.00 36.73 39.05 1f68 h TYR 734 CO -0.13 -0.22 0.33 1.15 -1.64 0.00 0.00 178.16 177.65 1f68 h THR 735 N 0.05 0.96 -0.25 1.81 2.02 -0.53 0.17 112.91 117.14 1f68 h THR 735 Ca 0.31 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 67.28 1f68 h THR 735 Cb 0.49 0.29 -0.01 0.00 -1.74 0.00 0.00 68.15 67.18 1f68 h THR 735 CO -0.59 0.11 0.17 0.74 0.37 0.00 0.00 175.52 176.32 1f68 h THR 736 N 0.62 1.07 -0.94 3.16 2.02 0.11 -0.13 112.91 118.83 1f68 h THR 736 Ca 0.27 -0.13 0.01 0.00 0.77 0.00 0.00 66.41 67.33 1f68 h THR 736 Cb 0.16 0.70 -0.05 0.00 -1.74 0.00 0.00 68.15 67.23 1f68 h THR 736 CO -0.17 0.07 0.62 -0.07 0.37 0.00 0.00 175.52 176.34 1f68 h LEU 737 N 0.34 1.07 -0.20 2.58 3.38 -0.08 0.15 115.31 122.56 1f68 h LEU 737 Ca 0.09 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 1f68 h LEU 737 Cb -0.03 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.44 1f68 h LEU 737 CO -0.02 0.77 0.11 0.50 0.09 0.00 0.00 178.44 179.89 1f68 h LYS 738 N 1.27 0.28 -0.30 1.13 3.64 -0.30 0.21 116.57 122.50 1f68 h LYS 738 Ca 0.35 -0.04 0.02 0.00 -1.27 0.00 0.00 60.65 59.72 1f68 h LYS 738 Cb -0.12 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 31.62 1f68 h LYS 738 CO -0.08 0.28 0.14 -0.91 -2.27 0.00 0.00 179.45 176.61 1f68 h ASN 739 N 0.22 0.20 -0.40 4.20 2.35 -0.58 0.40 115.58 121.97 1f68 h ASN 739 Ca 0.07 0.02 0.05 0.00 -0.55 0.00 0.00 56.30 55.89 1f68 h ASN 739 Cb 0.08 -0.02 -0.05 0.00 0.05 0.00 0.00 38.32 38.38 1f68 h ASN 739 CO -0.01 0.15 0.13 0.25 -1.65 0.00 0.00 177.43 176.30 1f68 h LEU 740 N 0.30 0.12 -0.52 1.61 5.85 -0.41 0.95 115.31 123.20 1f68 h LEU 740 Ca 0.12 0.05 0.04 0.00 0.84 0.00 0.00 57.88 58.94 1f68 h LEU 740 Cb 0.05 0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 1f68 h LEU 740 CO -0.09 0.10 0.27 0.25 -0.34 0.00 0.00 178.44 178.63 1f68 h LEU 741 N 0.28 0.40 -0.21 2.25 5.85 -0.21 0.12 115.31 123.78 1f68 h LEU 741 Ca 0.19 0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.96 1f68 h LEU 741 Cb 0.18 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 1f68 h LEU 741 CO -0.20 0.28 0.04 0.00 -0.34 0.00 0.00 178.44 178.21 1f68 h ALA 742 N 1.27 0.22 -0.32 1.25 0.00 -0.00 0.10 119.26 121.78 1f68 h ALA 742 Ca 0.23 0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.22 1f68 h ALA 742 Cb 0.12 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.92 1f68 h ALA 742 CO -0.15 -0.39 0.05 1.96 0.00 0.00 0.00 179.25 180.73 1f68 h GLN 743 N 0.12 0.16 0.05 0.00 1.08 -0.32 0.11 115.11 116.31 1f68 h GLN 743 Ca 0.10 -0.01 0.03 0.00 -1.45 0.00 0.00 58.65 57.31 1f68 h GLN 743 Cb 0.10 -0.04 -0.04 0.00 -0.05 0.00 0.00 27.48 27.45 1f68 h GLN 743 CO -0.13 0.10 -0.27 0.82 -0.95 0.00 0.00 178.83 178.40 1f68 h ILE 744 N 0.16 0.40 -0.88 2.54 2.04 -0.34 0.15 117.51 121.59 1f68 h ILE 744 Ca 0.15 0.00 0.06 0.00 1.00 0.00 0.00 64.86 66.07 1f68 h ILE 744 Cb 0.17 0.40 -0.06 0.00 -0.74 0.00 0.00 36.82 36.59 1f68 h ILE 744 CO -0.20 0.00 0.55 0.11 0.00 0.00 0.00 178.15 178.61 1f68 h LYS 745 N -0.44 0.99 -0.80 2.37 1.57 -0.48 -2.26 116.57 117.52 1f68 h LYS 745 Ca 0.05 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.73 1f68 h LYS 745 Cb 0.50 -0.22 -0.04 0.00 0.08 0.00 0.00 32.23 32.55 1f68 h LYS 745 CO -0.20 0.65 0.33 0.77 -0.57 0.00 0.00 179.45 180.43 1f68 h SER 746 N 1.02 1.09 -2.02 0.86 0.02 -0.12 -3.43 113.55 110.96 1f68 h SER 746 Ca 0.38 -0.17 -0.58 0.00 -0.84 0.00 0.00 61.79 60.57 1f68 h SER 746 Cb 0.14 -0.28 0.01 0.00 0.14 0.00 0.00 62.40 62.40 1f68 h SER 746 CO -0.16 0.96 1.33 1.57 -1.14 0.00 0.00 176.83 179.39 1f68 n HIS 747 N -4.29 2.18 -0.37 3.45 -0.00 0.48 -4.88 115.22 111.79 1f68 n HIS 747 Ca 0.07 -0.15 0.01 0.00 -0.00 0.00 0.00 57.72 57.65 1f68 n HIS 747 Cb 0.18 -2.72 0.07 0.00 -0.00 0.00 0.00 29.99 27.52 1f68 n HIS 747 CO 0.00 0.00 0.00 -2.30 -0.00 0.00 0.00 176.34 174.04 1f68 n PRO 748 N 7.93 -0.18 0.31 1.57 -0.02 -1.26 -0.91 135.00 142.44 1f68 n PRO 748 Ca 0.26 1.52 0.15 0.00 -2.02 0.00 0.00 63.50 63.41 1f68 n PRO 748 Cb 0.39 -2.25 0.79 0.00 -0.02 0.00 0.00 33.50 32.41 1f68 n PRO 748 CO 0.00 0.00 0.00 0.77 1.98 0.00 0.00 175.50 178.25 1f68 h SER 749 N 0.00 0.00 0.09 2.55 0.02 -1.89 0.20 113.55 114.51 1f68 h SER 749 Ca 0.38 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.33 1f68 h SER 749 Cb 0.63 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.17 1f68 h SER 749 CO -0.98 0.00 -0.03 0.00 -1.14 0.00 0.00 176.83 174.67 1f68 h ALA 750 N 1.32 1.47 -0.81 3.77 0.00 -1.25 -3.38 119.26 120.37 1f68 h ALA 750 Ca 0.02 -0.03 0.16 0.00 0.00 0.00 0.00 54.91 55.06 1f68 h ALA 750 Cb 0.74 -0.01 -0.15 0.00 0.00 0.00 0.00 17.79 18.37 1f68 h ALA 750 CO -0.00 0.04 -0.21 -2.67 0.00 0.00 0.00 179.25 176.41 1f68 n TRP 751 N -3.81 0.28 -0.08 0.00 4.27 0.06 -1.02 117.44 117.14 1f68 n TRP 751 Ca -0.03 0.99 -0.12 0.00 -3.89 0.00 0.00 57.50 54.45 1f68 n TRP 751 Cb 0.12 -0.96 -0.05 0.00 -1.36 0.00 0.00 31.31 29.06 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 0.43 0.00 -2.67 0.11 -1.86 -3.19 132.00 124.81 1f68 h PRO 752 Ca 0.38 -0.16 0.00 0.00 0.11 0.00 0.00 66.00 66.33 1f68 h PRO 752 Cb 0.59 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 31.67 1f68 h PRO 752 CO -0.83 0.67 0.00 1.19 -0.21 0.00 0.00 178.00 178.82 1f68 n PHE 753 N -4.59 0.00 0.53 0.65 3.72 -0.19 -1.91 117.46 115.67 1f68 n PHE 753 Ca -0.04 0.00 0.12 0.00 -0.05 0.00 0.00 57.45 57.48 1f68 n PHE 753 Cb 0.29 0.00 0.45 0.00 -0.94 0.00 0.00 39.48 39.28 1f68 n PHE 753 CO 0.00 0.00 0.00 -1.33 -0.05 0.00 0.00 176.76 175.38 1f68 n MET 754 N -0.83 0.22 -5.01 -1.08 2.81 -1.07 -0.41 117.12 111.75 1f68 n MET 754 Ca 0.15 0.30 -0.29 0.00 -1.81 0.00 0.00 57.70 56.05 1f68 n MET 754 Cb 0.07 -1.82 -0.15 0.00 -0.71 0.00 0.00 33.22 30.61 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 -3.19 1.80 0.51 0.03 0.41 -0.80 -4.04 118.70 113.42 1f68 s GLU 755 Ca 0.08 -0.94 -0.18 0.00 -0.41 0.00 0.00 54.97 53.51 1f68 s GLU 755 Cb 0.11 -1.84 -0.07 0.00 -1.78 0.00 0.00 34.13 30.55 1f68 s GLU 755 CO 0.49 0.49 1.02 -1.25 -0.49 0.00 0.00 175.26 175.53 1f68 s PRO 756 N -0.87 3.74 -0.36 0.39 0.04 -1.26 -4.88 135.00 131.79 1f68 s PRO 756 Ca 0.10 1.21 -0.29 0.00 0.04 0.00 0.00 61.00 62.06 1f68 s PRO 756 Cb -0.09 -2.09 0.00 0.00 0.04 0.00 0.00 34.50 32.35 1f68 s PRO 756 CO 0.00 -0.46 1.46 0.08 0.04 0.00 0.00 177.00 178.12 1f68 s VAL 757 N -2.26 3.87 0.42 -0.36 1.01 -1.26 -4.99 120.40 116.83 1f68 s VAL 757 Ca 0.64 0.92 -0.13 0.00 0.00 0.00 0.00 61.98 63.41 1f68 s VAL 757 Cb -0.14 -4.08 -0.07 0.00 0.00 0.00 0.00 36.38 32.09 1f68 s VAL 757 CO 0.26 -0.62 0.81 -0.54 0.00 0.00 0.00 175.10 175.01 1f68 s LYS 758 N 4.86 3.85 0.28 2.72 1.02 -1.26 -4.88 119.74 126.33 1f68 s LYS 758 Ca 0.64 0.61 0.02 0.00 0.02 0.00 0.00 55.97 57.25 1f68 s LYS 758 Cb -0.16 -2.34 0.60 0.00 -0.52 0.00 0.00 37.83 35.41 1f68 s LYS 758 CO 0.31 -0.06 1.78 0.87 -0.92 0.00 0.00 175.35 177.33 1f68 h LYS 759 N 1.33 0.73 -0.43 1.68 1.57 -1.93 0.13 116.57 119.66 1f68 h LYS 759 Ca -0.47 -0.04 0.05 0.00 -1.87 0.00 0.00 60.65 58.31 1f68 h LYS 759 Cb 1.18 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 33.31 1f68 h LYS 759 CO 0.63 0.48 0.29 0.66 -0.57 0.00 0.00 179.45 180.94 1f68 h SER 760 N 0.75 0.34 0.02 0.86 4.64 -1.98 -2.37 113.55 115.80 1f68 h SER 760 Ca 0.51 -0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.75 1f68 h SER 760 Cb 0.70 -0.08 -0.00 0.00 -0.31 0.00 0.00 62.40 62.71 1f68 h SER 760 CO -0.35 0.23 -0.38 -0.33 -0.87 0.00 0.00 176.83 175.13 1f68 h GLU 761 N 0.39 0.04 -1.57 4.77 5.08 -1.20 -3.45 114.58 118.63 1f68 h GLU 761 Ca 0.18 -0.07 -0.26 0.00 -1.00 0.00 0.00 59.36 58.21 1f68 h GLU 761 Cb 0.23 0.02 -0.26 0.00 0.50 0.00 0.00 28.75 29.24 1f68 h GLU 761 CO -0.04 1.03 -0.61 0.00 -1.00 0.00 0.00 179.01 178.39 1f68 s ALA 762 N -2.28 -1.12 0.23 3.43 0.00 -0.16 -5.02 121.76 116.85 1f68 s ALA 762 Ca -0.20 -0.63 -0.07 0.00 0.00 0.00 0.00 51.96 51.05 1f68 s ALA 762 Cb -0.01 -2.32 0.40 0.00 0.00 0.00 0.00 23.12 21.19 1f68 s ALA 762 CO 0.69 -2.17 1.68 -1.35 0.00 0.00 0.00 175.76 174.61 1f68 h PRO 763 N 6.75 0.22 -1.06 0.00 0.11 -1.65 0.32 132.00 136.71 1f68 h PRO 763 Ca 0.07 -0.01 0.30 0.00 0.11 0.00 0.00 66.00 66.46 1f68 h PRO 763 Cb 1.09 -0.05 -0.05 0.00 0.11 0.00 0.00 31.00 32.10 1f68 h PRO 763 CO 0.16 0.15 0.75 0.38 -0.21 0.00 0.00 178.00 179.22 1f68 h ASP 764 N 0.23 0.08 -0.99 -2.05 2.03 -1.95 0.25 116.42 114.01 1f68 h ASP 764 Ca 0.38 0.01 0.20 0.00 -0.73 0.00 0.00 57.03 56.89 1f68 h ASP 764 Cb 0.63 0.00 -0.10 0.00 -0.83 0.00 0.00 39.33 39.03 1f68 h ASP 764 CO -0.50 0.02 0.62 0.22 -1.03 0.00 0.00 179.24 178.56 1f68 h TYR 765 N 0.07 0.95 0.00 4.15 5.03 -1.31 0.88 116.97 126.74 1f68 h TYR 765 Ca 0.52 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.86 1f68 h TYR 765 Cb 1.93 -0.29 0.00 0.00 1.55 0.00 0.00 36.73 39.92 1f68 h TYR 765 CO -0.00 0.21 0.00 1.88 -1.32 0.00 0.00 178.16 178.93 1f68 h TYR 766 N 0.68 0.00 0.16 -3.82 -1.99 -1.09 0.31 116.97 111.21 1f68 h TYR 766 Ca 0.56 0.00 -0.22 0.00 2.00 0.00 0.00 58.73 61.07 1f68 h TYR 766 Cb 0.99 0.00 0.03 0.00 2.00 0.00 0.00 36.73 39.75 1f68 h TYR 766 CO -0.00 0.00 -0.97 0.93 -0.00 0.00 0.00 178.16 178.12 1f68 h GLU 767 N 0.00 0.37 0.02 4.88 5.08 -0.98 -3.25 114.58 120.70 1f68 h GLU 767 Ca 0.00 -0.61 -0.04 0.00 -1.00 0.00 0.00 59.36 57.71 1f68 h GLU 767 Cb 0.89 0.23 0.00 0.00 0.50 0.00 0.00 28.75 30.37 1f68 h GLU 767 CO 0.00 1.29 -0.17 0.28 -1.00 0.00 0.00 179.01 179.41 1f68 h VAL 768 N -0.23 1.68 -3.26 3.13 2.07 -0.94 -3.38 116.25 115.32 1f68 h VAL 768 Ca -0.17 -2.20 -0.75 0.00 0.82 0.00 0.00 66.70 64.40 1f68 h VAL 768 Cb 1.76 3.15 -0.32 0.00 -1.52 0.00 0.00 31.29 34.36 1f68 h VAL 768 CO 0.18 0.59 0.20 -0.38 0.02 0.00 0.00 177.57 178.18 1f68 n ILE 769 N -4.54 3.88 0.22 4.57 2.08 0.11 -4.88 119.36 120.80 1f68 n ILE 769 Ca -0.10 -5.34 0.11 0.00 0.56 0.00 0.00 62.75 57.97 1f68 n ILE 769 Cb 0.52 -2.39 0.56 0.00 -0.75 0.00 0.00 39.64 37.58 1f68 n ILE 769 CO 0.00 0.00 0.00 0.54 0.56 0.00 0.00 176.55 177.65 1f68 n ARG 770 N 2.18 0.15 -3.19 0.38 3.00 -1.23 -3.38 116.66 114.57 1f68 n ARG 770 Ca 0.24 0.58 -0.35 0.00 -0.01 0.00 0.00 57.85 58.31 1f68 n ARG 770 Cb 0.37 -1.93 -0.03 0.00 0.00 0.00 0.00 32.46 30.87 1f68 n ARG 770 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.63 178.82 1f68 n PHE 771 N -2.25 2.92 -2.04 -1.55 3.72 -1.26 -5.06 117.46 111.93 1f68 n PHE 771 Ca -0.01 -3.32 -0.42 0.00 -0.05 0.00 0.00 57.45 53.65 1f68 n PHE 771 Cb 0.08 -0.92 -0.03 0.00 -0.94 0.00 0.00 39.48 37.68 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 -2.70 4.13 -0.19 -1.08 0.04 -1.22 -4.90 135.00 129.08 1f68 s PRO 772 Ca 0.35 2.09 -0.10 0.00 0.04 0.00 0.00 61.00 63.38 1f68 s PRO 772 Cb 0.10 -3.98 0.07 0.00 0.04 0.00 0.00 34.50 30.73 1f68 s PRO 772 CO 0.05 -0.90 0.46 -1.50 0.04 0.00 0.00 177.00 175.14 1f68 s ILE 773 N 4.19 -0.13 0.42 0.56 -1.16 -1.26 -5.07 121.20 118.75 1f68 s ILE 773 Ca 0.72 0.09 0.05 0.00 -0.51 0.00 0.00 60.65 61.00 1f68 s ILE 773 Cb -0.31 -0.68 -0.02 0.00 0.61 0.00 0.00 42.46 42.06 1f68 s ILE 773 CO 0.28 0.04 0.16 -0.90 -2.81 0.00 0.00 174.94 171.71 1f68 n ASP 774 N 4.45 1.09 0.08 4.50 5.75 -1.26 -4.39 116.55 126.76 1f68 n ASP 774 Ca -0.21 -3.27 0.02 0.00 -0.01 0.00 0.00 54.79 51.32 1f68 n ASP 774 Cb 0.55 1.13 0.36 0.00 -1.03 0.00 0.00 41.12 42.13 1f68 n ASP 774 CO 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 177.20 177.02 1f68 h LEU 775 N 0.00 0.31 0.03 -2.12 3.38 -1.03 0.85 115.31 116.72 1f68 h LEU 775 Ca -0.33 -0.06 0.02 0.00 0.09 0.00 0.00 57.88 57.60 1f68 h LEU 775 Cb 1.27 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.91 1f68 h LEU 775 CO 0.51 0.43 -0.13 0.50 0.09 0.00 0.00 178.44 179.85 1f68 h LYS 776 N 0.32 -0.22 -0.45 1.13 3.11 -1.70 0.19 116.57 118.95 1f68 h LYS 776 Ca 0.07 0.01 0.08 0.00 -2.81 0.00 0.00 60.65 58.00 1f68 h LYS 776 Cb 0.35 0.05 -0.07 0.00 -1.00 0.00 0.00 32.23 31.56 1f68 h LYS 776 CO 0.02 -0.14 0.03 1.15 -2.81 0.00 0.00 179.45 177.69 1f68 h THR 777 N -0.22 0.68 -0.98 1.00 2.02 -1.54 -0.34 112.91 113.52 1f68 h THR 777 Ca 0.04 -0.05 0.08 0.00 0.77 0.00 0.00 66.41 67.25 1f68 h THR 777 Cb 0.27 0.52 -0.07 0.00 -1.74 0.00 0.00 68.15 67.13 1f68 h THR 777 CO -0.11 0.03 0.63 0.24 0.37 0.00 0.00 175.52 176.68 1f68 h MET 778 N 0.15 1.05 0.07 6.66 2.86 -0.40 0.94 114.93 126.26 1f68 h MET 778 Ca 0.23 -0.06 0.01 0.00 -2.06 0.00 0.00 59.70 57.81 1f68 h MET 778 Cb 0.32 -0.24 -0.02 0.00 0.06 0.00 0.00 31.60 31.72 1f68 h MET 778 CO -0.35 0.69 -0.13 1.15 1.06 0.00 0.00 176.91 179.33 1f68 h THR 779 N 1.08 0.69 -0.37 2.22 2.02 0.97 0.21 112.91 119.73 1f68 h THR 779 Ca 0.45 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.68 1f68 h THR 779 Cb 0.29 0.69 -0.05 0.00 -1.74 0.00 0.00 68.15 67.34 1f68 h THR 779 CO -0.20 0.00 0.09 -0.33 0.37 0.00 0.00 175.52 175.45 1f68 h GLU 780 N -0.26 0.21 -0.87 6.66 4.39 -0.18 0.76 114.58 125.30 1f68 h GLU 780 Ca 0.02 -0.01 0.01 0.00 0.34 0.00 0.00 59.36 59.72 1f68 h GLU 780 Cb 0.28 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 28.84 1f68 h GLU 780 CO -0.08 0.14 0.58 0.00 -1.16 0.00 0.00 179.01 178.49 1f68 h ARG 781 N 0.22 1.14 -0.32 2.33 3.08 -0.53 0.16 114.38 120.46 1f68 h ARG 781 Ca 0.18 -0.07 -0.06 0.00 0.07 0.00 0.00 59.98 60.10 1f68 h ARG 781 Cb 0.20 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 29.98 1f68 h ARG 781 CO -0.22 0.76 -0.02 1.25 -1.07 0.00 0.00 179.97 180.66 1f68 h LEU 782 N 1.18 0.57 -1.44 3.04 5.85 0.05 0.76 115.31 125.31 1f68 h LEU 782 Ca 0.32 -0.33 0.05 0.00 0.84 0.00 0.00 57.88 58.76 1f68 h LEU 782 Cb -0.14 -0.15 -0.04 0.00 0.37 0.00 0.00 40.66 40.70 1f68 h LEU 782 CO -0.07 0.76 0.43 0.03 -0.34 0.00 0.00 178.44 179.24 1f68 h ARG 783 N 0.36 0.69 0.00 1.25 3.08 -0.43 0.12 114.38 119.45 1f68 h ARG 783 Ca 0.09 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.10 1f68 h ARG 783 Cb 0.48 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.37 1f68 h ARG 783 CO 0.02 0.46 0.00 0.43 -1.07 0.00 0.00 179.97 179.81 1f68 n SER 784 N -4.47 0.00 -4.01 7.04 7.64 0.51 -4.91 113.62 115.42 1f68 n SER 784 Ca 0.09 -1.37 -0.32 0.00 1.01 0.00 0.00 58.87 58.27 1f68 n SER 784 Cb 0.18 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.39 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 -0.80 -4.81 -0.11 1.43 1.74 0.42 -4.89 116.66 109.64 1f68 n ARG 785 Ca 0.14 0.53 -0.06 0.00 -0.77 0.00 0.00 57.85 57.69 1f68 n ARG 785 Cb 0.07 -5.37 0.02 0.00 -1.02 0.00 0.00 32.46 26.16 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 -1.91 0.27 0.00 -1.55 5.03 -1.13 -3.35 116.97 114.34 1f68 h TYR 786 Ca -0.58 0.02 -0.64 0.00 2.58 0.00 0.00 58.73 60.11 1f68 h TYR 786 Cb 1.38 -0.07 0.01 0.00 1.55 0.00 0.00 36.73 39.60 1f68 h TYR 786 CO 0.59 0.12 3.36 0.66 -1.32 0.00 0.00 178.16 181.57 1f68 n TYR 787 N -4.99 2.53 -0.25 -3.82 4.01 -1.26 -4.61 117.16 108.77 1f68 n TYR 787 Ca 0.02 -2.80 -0.06 0.00 -0.16 0.00 0.00 57.90 54.90 1f68 n TYR 787 Cb 0.12 -2.33 0.05 0.00 -0.31 0.00 0.00 39.34 36.87 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 3.45 1.21 -3.29 -0.72 -1.51 -1.99 -3.42 116.25 109.98 1f68 h VAL 788 Ca 0.70 -0.49 -0.67 0.00 -1.23 0.00 0.00 66.70 65.01 1f68 h VAL 788 Cb 0.39 0.29 -0.30 0.00 -2.13 0.00 0.00 31.29 29.53 1f68 h VAL 788 CO 1.78 0.22 -0.82 0.42 -1.23 0.00 0.00 177.57 177.94 1f68 s THR 789 N -5.90 2.58 0.29 7.19 -4.23 -1.26 -4.94 115.64 109.36 1f68 s THR 789 Ca -0.13 -0.81 0.08 0.00 -1.18 0.00 0.00 61.69 59.65 1f68 s THR 789 Cb 0.14 -2.06 0.34 0.00 1.34 0.00 0.00 72.50 72.26 1f68 s THR 789 CO 0.79 0.53 1.37 -1.14 -0.54 0.00 0.00 174.62 175.62 1f68 n ARG 790 N 3.85 -0.06 -0.33 3.99 0.63 -1.26 -0.57 116.66 122.90 1f68 n ARG 790 Ca -0.19 1.27 0.17 0.00 -0.92 0.00 0.00 57.85 58.18 1f68 n ARG 790 Cb 0.52 -2.11 0.38 0.00 0.45 0.00 0.00 32.46 31.70 1f68 n ARG 790 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 1f68 h LYS 791 N 0.00 0.47 -0.78 -0.14 1.63 -1.97 0.26 116.57 116.04 1f68 h LYS 791 Ca 0.61 -0.03 -0.03 0.00 -0.85 0.00 0.00 60.65 60.35 1f68 h LYS 791 Cb 1.42 -0.11 -0.04 0.00 -0.60 0.00 0.00 32.23 32.91 1f68 h LYS 791 CO -0.76 0.31 0.38 -0.07 -3.45 0.00 0.00 179.45 175.85 1f68 h LEU 792 N 0.48 1.00 -0.05 5.20 3.38 -1.24 0.88 115.31 124.96 1f68 h LEU 792 Ca 0.64 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 58.49 1f68 h LEU 792 Cb 1.26 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 41.75 1f68 h LEU 792 CO -0.52 0.84 0.01 0.15 0.09 0.00 0.00 178.44 179.02 1f68 h PHE 793 N 1.10 0.09 -0.04 1.13 3.04 -0.65 0.12 116.94 121.73 1f68 h PHE 793 Ca 0.27 -0.01 0.04 0.00 3.98 0.00 0.00 57.97 62.24 1f68 h PHE 793 Cb 0.10 -0.02 -0.05 0.00 2.56 0.00 0.00 35.95 38.54 1f68 h PHE 793 CO 0.01 0.31 -0.25 0.28 -2.02 0.00 0.00 178.31 176.64 1f68 h VAL 794 N -0.15 0.42 -0.05 1.41 2.07 -0.91 0.89 116.25 119.93 1f68 h VAL 794 Ca 0.02 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.57 1f68 h VAL 794 Cb 0.26 0.42 -0.05 0.00 -1.52 0.00 0.00 31.29 30.40 1f68 h VAL 794 CO 0.00 0.00 -0.22 0.00 0.02 0.00 0.00 177.57 177.37 1f68 h ALA 795 N 0.50 -0.25 -0.18 1.67 0.00 -0.75 0.40 119.26 120.65 1f68 h ALA 795 Ca 0.07 0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.02 1f68 h ALA 795 Cb 0.47 0.41 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 1f68 h ALA 795 CO -0.25 -0.71 0.05 -0.44 0.00 0.00 0.00 179.25 177.91 1f68 h ASP 796 N -0.33 0.05 -0.20 0.00 5.19 -0.68 0.19 116.42 120.65 1f68 h ASP 796 Ca 0.08 0.02 0.01 0.00 -0.62 0.00 0.00 57.03 56.52 1f68 h ASP 796 Cb 0.43 0.02 -0.02 0.00 0.18 0.00 0.00 39.33 39.94 1f68 h ASP 796 CO -0.24 0.06 0.09 0.25 -3.12 0.00 0.00 179.24 176.28 1f68 h LEU 797 N 0.14 0.13 -1.30 1.55 7.12 -0.51 0.22 115.31 122.65 1f68 h LEU 797 Ca 0.08 0.01 0.09 0.00 0.13 0.00 0.00 57.88 58.19 1f68 h LEU 797 Cb 0.05 -0.01 -0.06 0.00 -0.53 0.00 0.00 40.66 40.12 1f68 h LEU 797 CO -0.09 0.10 0.53 1.56 -0.13 0.00 0.00 178.44 180.42 1f68 h GLN 798 N 0.20 0.76 -0.07 1.25 4.20 -0.66 -0.21 115.11 120.58 1f68 h GLN 798 Ca 0.08 -0.05 -0.09 0.00 0.06 0.00 0.00 58.65 58.65 1f68 h GLN 798 Cb 0.03 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 27.63 1f68 h GLN 798 CO -0.07 0.51 -0.39 -0.09 -0.67 0.00 0.00 178.83 178.12 1f68 h ARG 799 N 0.79 0.14 -0.10 1.46 2.43 0.14 0.20 114.38 119.42 1f68 h ARG 799 Ca 0.37 -0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 59.48 1f68 h ARG 799 Cb 0.41 -0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.95 1f68 h ARG 799 CO -0.15 0.51 0.03 0.28 -1.51 0.00 0.00 179.97 179.13 1f68 h VAL 800 N 0.12 1.18 -0.53 0.20 2.07 0.78 0.24 116.25 120.31 1f68 h VAL 800 Ca 0.01 -0.54 0.05 0.00 0.82 0.00 0.00 66.70 67.05 1f68 h VAL 800 Cb 0.74 1.34 -0.05 0.00 -1.52 0.00 0.00 31.29 31.81 1f68 h VAL 800 CO 0.06 0.16 0.26 0.40 0.02 0.00 0.00 177.57 178.46 1f68 h ILE 801 N -0.02 0.94 -0.08 4.57 2.04 -0.73 -0.89 117.51 123.33 1f68 h ILE 801 Ca 0.03 -0.17 0.01 0.00 1.00 0.00 0.00 64.86 65.73 1f68 h ILE 801 Cb 0.22 0.39 -0.01 0.00 -0.74 0.00 0.00 36.82 36.68 1f68 h ILE 801 CO -0.00 0.09 0.03 0.00 0.00 0.00 0.00 178.15 178.27 1f68 h ALA 802 N 1.29 0.09 -0.74 1.87 0.00 -0.50 0.67 119.26 121.93 1f68 h ALA 802 Ca 0.24 0.01 0.13 0.00 0.00 0.00 0.00 54.91 55.29 1f68 h ALA 802 Cb 0.16 -0.00 -0.14 0.00 0.00 0.00 0.00 17.79 17.81 1f68 h ALA 802 CO -0.17 -0.43 -0.31 -0.91 0.00 0.00 0.00 179.25 177.42 1f68 h ASN 803 N 0.07 -1.10 0.60 0.00 -0.26 0.09 0.20 115.58 115.18 1f68 h ASN 803 Ca 0.03 0.25 -0.03 0.00 -0.56 0.00 0.00 56.30 55.99 1f68 h ASN 803 Cb 0.01 0.59 0.01 0.00 -1.06 0.00 0.00 38.32 37.87 1f68 h ASN 803 CO -0.03 -0.29 -0.29 0.00 -1.06 0.00 0.00 177.43 175.76 1f68 h ARG 805 N -0.88 0.00 -0.22 0.00 3.08 -0.52 0.11 114.38 115.95 1f68 h ARG 805 Ca -0.08 0.00 -0.18 0.00 0.07 0.00 0.00 59.98 59.79 1f68 h ARG 805 Cb 0.62 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.66 1f68 h ARG 805 CO 0.13 0.24 -0.59 0.93 -1.07 0.00 0.00 179.97 179.62 1f68 h GLU 806 N 0.00 0.72 0.00 0.04 4.39 -0.75 -3.36 114.58 115.61 1f68 h GLU 806 Ca -0.00 -0.48 -0.01 0.00 0.34 0.00 0.00 59.36 59.21 1f68 h GLU 806 Cb 0.79 0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 29.51 1f68 h GLU 806 CO 0.03 1.10 -0.06 -0.92 -1.16 0.00 0.00 179.01 178.01 1f68 h TYR 807 N 0.54 0.00 -3.64 4.33 3.20 -1.40 -3.47 116.97 116.53 1f68 h TYR 807 Ca 0.00 0.00 -0.51 0.00 3.14 0.00 0.00 58.73 61.36 1f68 h TYR 807 Cb 1.18 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 39.42 1f68 h TYR 807 CO 0.06 0.83 0.20 -0.80 -1.64 0.00 0.00 178.16 176.81 1f68 s ASN 808 N -6.12 7.26 0.58 -2.11 0.01 0.35 -5.05 114.94 109.86 1f68 s ASN 808 Ca -0.16 1.62 -0.18 0.00 -0.71 0.00 0.00 52.86 53.42 1f68 s ASN 808 Cb -0.02 -2.49 -0.04 0.00 0.41 0.00 0.00 41.25 39.11 1f68 s ASN 808 CO 0.55 0.07 1.15 -2.16 -1.51 0.00 0.00 177.10 175.20 1f68 s PRO 809 N -1.71 3.14 0.22 -0.60 0.04 -1.26 -4.66 135.00 130.17 1f68 s PRO 809 Ca 0.43 1.63 -0.15 0.00 0.04 0.00 0.00 61.00 62.95 1f68 s PRO 809 Cb -0.19 -1.97 0.26 0.00 0.04 0.00 0.00 34.50 32.63 1f68 s PRO 809 CO 0.24 -1.02 1.59 -1.35 0.04 0.00 0.00 177.00 176.49 1f68 h PRO 810 N 0.90 -0.05 -5.18 0.56 0.11 -1.97 -2.87 132.00 123.51 1f68 h PRO 810 Ca -0.50 0.00 -0.57 0.00 0.11 0.00 0.00 66.00 65.05 1f68 h PRO 810 Cb 1.27 0.01 -0.04 0.00 0.11 0.00 0.00 31.00 32.35 1f68 h PRO 810 CO 0.56 -0.03 2.02 -3.47 -0.21 0.00 0.00 178.00 176.87 1f68 n ASP 811 N -5.48 3.74 -3.77 -2.05 2.03 -1.26 -4.45 116.55 105.30 1f68 n ASP 811 Ca 0.09 -2.79 -0.13 0.00 0.52 0.00 0.00 54.79 52.48 1f68 n ASP 811 Cb 0.39 -1.62 -0.09 0.00 -0.72 0.00 0.00 41.12 39.08 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 4.91 -0.20 0.27 1.67 1.04 -1.08 -5.02 113.70 115.29 1f68 s SER 812 Ca 0.58 0.17 0.00 0.00 0.48 0.00 0.00 55.95 57.19 1f68 s SER 812 Cb 0.06 0.37 0.59 0.00 0.10 0.00 0.00 66.02 67.14 1f68 s SER 812 CO 0.08 -0.36 1.73 -0.33 0.98 0.00 0.00 173.24 175.34 1f68 h GLU 813 N 4.30 0.50 0.19 4.02 3.07 -1.91 0.19 114.58 124.95 1f68 h GLU 813 Ca -0.29 -0.03 0.01 0.00 -0.50 0.00 0.00 59.36 58.55 1f68 h GLU 813 Cb 1.18 -0.11 -0.03 0.00 -0.84 0.00 0.00 28.75 28.95 1f68 h GLU 813 CO 0.38 0.33 -0.31 1.88 -1.40 0.00 0.00 179.01 179.90 1f68 h TYR 814 N 0.52 -0.83 -0.37 4.33 0.05 -1.95 0.21 116.97 118.93 1f68 h TYR 814 Ca 0.49 0.01 -0.01 0.00 0.05 0.00 0.00 58.73 59.27 1f68 h TYR 814 Cb 0.79 0.34 -0.02 0.00 1.01 0.00 0.00 36.73 38.85 1f68 h TYR 814 CO -0.12 -0.42 0.20 0.00 -1.05 0.00 0.00 178.16 176.76 1f68 h ARG 816 N 0.47 -0.07 -0.52 0.00 3.08 -0.89 0.99 114.38 117.44 1f68 h ARG 816 Ca 0.13 0.00 0.02 0.00 0.07 0.00 0.00 59.98 60.20 1f68 h ARG 816 Cb 0.07 0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.11 1f68 h ARG 816 CO -0.02 -0.05 0.33 0.00 -1.07 0.00 0.00 179.97 179.16 1f68 h ALA 818 N 1.22 1.06 -0.34 0.00 0.00 -0.40 0.15 119.26 120.94 1f68 h ALA 818 Ca 0.20 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1f68 h ALA 818 Cb -0.02 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1f68 h ALA 818 CO -0.07 0.61 -0.14 0.77 0.00 0.00 0.00 179.25 180.41 1f68 h SER 819 N 0.89 0.72 -0.34 0.00 0.02 -0.25 0.22 113.55 114.81 1f68 h SER 819 Ca 0.18 -0.39 0.03 0.00 -0.84 0.00 0.00 61.79 60.77 1f68 h SER 819 Cb 0.39 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.70 1f68 h SER 819 CO 0.01 0.95 0.13 0.00 -1.14 0.00 0.00 176.83 176.78 1f68 h ALA 820 N 0.79 0.40 -0.53 3.77 0.00 -0.56 -0.60 119.26 122.53 1f68 h ALA 820 Ca 0.08 0.03 0.07 0.00 0.00 0.00 0.00 54.91 55.10 1f68 h ALA 820 Cb 0.66 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.39 1f68 h ALA 820 CO 0.04 -0.26 0.19 1.25 0.00 0.00 0.00 179.25 180.47 1f68 h LEU 821 N 0.28 0.19 0.38 0.00 5.85 -0.49 0.58 115.31 122.10 1f68 h LEU 821 Ca 0.15 0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.93 1f68 h LEU 821 Cb 0.11 0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.16 1f68 h LEU 821 CO -0.14 0.13 -0.42 -0.08 -0.34 0.00 0.00 178.44 177.60 1f68 h GLU 822 N 0.37 -0.79 -0.13 1.25 4.81 0.04 0.28 114.58 120.40 1f68 h GLU 822 Ca 0.26 0.05 0.01 0.00 -0.13 0.00 0.00 59.36 59.55 1f68 h GLU 822 Cb 0.28 0.18 -0.01 0.00 0.63 0.00 0.00 28.75 29.83 1f68 h GLU 822 CO -0.26 -0.53 0.04 0.87 -0.73 0.00 0.00 179.01 178.40 1f68 h LYS 823 N -0.82 0.10 -0.19 1.92 1.79 -0.81 0.37 116.57 118.92 1f68 h LYS 823 Ca -0.03 -0.01 0.05 0.00 -2.18 0.00 0.00 60.65 58.48 1f68 h LYS 823 Cb 0.74 -0.02 -0.05 0.00 -1.58 0.00 0.00 32.23 31.32 1f68 h LYS 823 CO -0.09 0.06 -0.13 0.35 -1.08 0.00 0.00 179.45 178.57 1f68 h PHE 824 N 0.10 -0.32 -0.00 -1.35 3.57 -0.79 0.27 116.94 118.41 1f68 h PHE 824 Ca 0.05 0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.60 1f68 h PHE 824 Cb 0.03 0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.92 1f68 h PHE 824 CO -0.11 -0.19 -0.10 0.35 -2.23 0.00 0.00 178.31 176.02 1f68 h PHE 825 N -0.13 -0.27 -0.51 0.41 3.57 -0.03 0.12 116.94 120.10 1f68 h PHE 825 Ca 0.11 0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.66 1f68 h PHE 825 Cb 0.30 0.12 -0.04 0.00 2.79 0.00 0.00 35.95 39.11 1f68 h PHE 825 CO -0.28 -0.16 0.27 1.88 -2.23 0.00 0.00 178.31 177.79 1f68 h TYR 826 N -0.18 0.50 -0.17 0.41 0.05 -0.69 0.14 116.97 117.03 1f68 h TYR 826 Ca 0.04 0.02 0.05 0.00 0.05 0.00 0.00 58.73 58.89 1f68 h TYR 826 Cb 0.23 -0.15 -0.06 0.00 1.01 0.00 0.00 36.73 37.77 1f68 h TYR 826 CO -0.17 0.25 -0.19 0.35 -1.05 0.00 0.00 178.16 177.35 1f68 h PHE 827 N 0.53 -0.50 -0.47 4.88 3.57 -0.39 -0.25 116.94 124.31 1f68 h PHE 827 Ca 0.22 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.79 1f68 h PHE 827 Cb 0.12 0.25 -0.04 0.00 2.79 0.00 0.00 35.95 39.06 1f68 h PHE 827 CO -0.09 -0.27 0.25 0.87 -2.23 0.00 0.00 178.31 176.83 1f68 h LYS 828 N -0.22 0.48 -0.48 1.11 1.79 0.00 0.49 116.57 119.73 1f68 h LYS 828 Ca 0.11 -0.03 0.07 0.00 -2.18 0.00 0.00 60.65 58.63 1f68 h LYS 828 Cb 0.39 -0.11 -0.06 0.00 -1.58 0.00 0.00 32.23 30.87 1f68 h LYS 828 CO -0.30 0.31 0.13 -0.07 -1.08 0.00 0.00 179.45 178.44 1f68 h LEU 829 N 0.49 0.07 -0.51 2.94 3.38 -0.35 0.96 115.31 122.31 1f68 h LEU 829 Ca 0.20 0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.22 1f68 h LEU 829 Cb 0.09 0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 1f68 h LEU 829 CO -0.13 0.07 0.24 0.11 0.09 0.00 0.00 178.44 178.82 1f68 h LYS 830 N 0.28 0.73 -0.23 1.13 1.57 -0.38 -2.93 116.57 116.75 1f68 h LYS 830 Ca 0.24 -0.11 0.02 0.00 -1.87 0.00 0.00 60.65 58.92 1f68 h LYS 830 Cb 0.29 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.45 1f68 h LYS 830 CO -0.28 0.62 0.10 0.93 -0.57 0.00 0.00 179.45 180.24 1f68 h GLU 831 N 0.67 0.21 0.00 3.15 5.08 -0.31 -3.51 114.58 119.87 1f68 h GLU 831 Ca 0.17 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1f68 h GLU 831 Cb 0.13 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.33 1f68 h GLU 831 CO -0.02 0.14 0.00 0.41 -1.00 0.00 0.00 179.01 178.54