#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 -0.68 0.15 1.61 2.03 -1.26 -0.59 116.55 117.80 1f68 n ASP 731 Ca 0.00 1.58 -0.14 0.00 0.52 0.00 0.00 54.79 56.75 1f68 n ASP 731 Cb 0.00 -0.32 -0.08 0.00 -0.72 0.00 0.00 41.12 40.00 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 0.00 -0.28 0.05 -0.67 7.50 -2.05 0.14 115.11 119.81 1f68 h GLN 732 Ca 0.27 0.02 -0.00 0.00 0.50 0.00 0.00 58.65 59.43 1f68 h GLN 732 Cb 0.49 0.06 0.00 0.00 0.05 0.00 0.00 27.48 28.09 1f68 h GLN 732 CO -0.88 -0.19 -0.03 1.25 -1.50 0.00 0.00 178.83 177.49 1f68 h LEU 733 N -0.30 -0.06 -0.43 1.46 5.85 -1.66 0.77 115.31 120.94 1f68 h LEU 733 Ca -0.03 -0.02 0.08 0.00 0.84 0.00 0.00 57.88 58.75 1f68 h LEU 733 Cb 0.23 0.02 -0.07 0.00 0.37 0.00 0.00 40.66 41.21 1f68 h LEU 733 CO 0.05 -0.02 0.03 0.22 -0.34 0.00 0.00 178.44 178.37 1f68 h TYR 734 N -0.09 0.03 -0.62 1.25 3.20 -0.67 0.15 116.97 120.21 1f68 h TYR 734 Ca -0.01 0.03 0.01 0.00 3.14 0.00 0.00 58.73 61.90 1f68 h TYR 734 Cb 0.07 0.05 -0.03 0.00 1.54 0.00 0.00 36.73 38.36 1f68 h TYR 734 CO -0.07 -0.06 0.40 1.15 -1.64 0.00 0.00 178.16 177.95 1f68 h THR 735 N 0.14 1.14 -0.37 1.81 2.02 -0.46 0.11 112.91 117.30 1f68 h THR 735 Ca 0.21 -0.28 0.03 0.00 0.77 0.00 0.00 66.41 67.14 1f68 h THR 735 Cb 0.30 0.25 -0.03 0.00 -1.74 0.00 0.00 68.15 66.92 1f68 h THR 735 CO -0.33 0.15 0.17 0.74 0.37 0.00 0.00 175.52 176.62 1f68 h THR 736 N 0.82 0.95 -0.80 3.16 2.02 0.50 0.12 112.91 119.67 1f68 h THR 736 Ca 0.23 -0.12 -0.02 0.00 0.77 0.00 0.00 66.41 67.27 1f68 h THR 736 Cb -0.07 0.57 -0.04 0.00 -1.74 0.00 0.00 68.15 66.87 1f68 h THR 736 CO -0.06 0.06 0.43 -0.07 0.37 0.00 0.00 175.52 176.25 1f68 h LEU 737 N 0.35 1.02 -0.65 2.58 3.38 -0.23 0.25 115.31 122.00 1f68 h LEU 737 Ca 0.16 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 1f68 h LEU 737 Cb 0.10 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.55 1f68 h LEU 737 CO -0.13 0.83 0.38 0.50 0.09 0.00 0.00 178.44 180.11 1f68 h LYS 738 N 1.12 0.88 -0.59 1.13 3.64 -0.27 0.57 116.57 123.05 1f68 h LYS 738 Ca 0.28 -0.09 -0.08 0.00 -1.27 0.00 0.00 60.65 59.50 1f68 h LYS 738 Cb 0.05 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 31.67 1f68 h LYS 738 CO -0.04 0.64 0.06 -0.91 -2.27 0.00 0.00 179.45 176.92 1f68 h ASN 739 N 0.88 0.95 0.04 4.20 2.35 -0.14 0.11 115.58 123.97 1f68 h ASN 739 Ca 0.23 -0.23 0.02 0.00 -0.55 0.00 0.00 56.30 55.76 1f68 h ASN 739 Cb -0.01 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.09 1f68 h ASN 739 CO -0.04 0.97 -0.12 0.25 -1.65 0.00 0.00 177.43 176.84 1f68 h LEU 740 N 0.92 -0.34 -0.36 1.61 5.85 -0.09 0.37 115.31 123.28 1f68 h LEU 740 Ca 0.18 0.05 0.04 0.00 0.84 0.00 0.00 57.88 58.99 1f68 h LEU 740 Cb 0.46 0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.58 1f68 h LEU 740 CO 0.02 -0.17 0.12 0.25 -0.34 0.00 0.00 178.44 178.31 1f68 h LEU 741 N -0.22 0.11 -0.05 2.25 5.85 -0.64 0.02 115.31 122.63 1f68 h LEU 741 Ca 0.03 0.04 0.02 0.00 0.84 0.00 0.00 57.88 58.82 1f68 h LEU 741 Cb 0.25 0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.29 1f68 h LEU 741 CO -0.09 0.10 -0.10 0.00 -0.34 0.00 0.00 178.44 178.01 1f68 h ALA 742 N 1.24 -0.07 -0.23 1.25 0.00 -0.48 1.00 119.26 121.97 1f68 h ALA 742 Ca 0.16 0.02 0.04 0.00 0.00 0.00 0.00 54.91 55.13 1f68 h ALA 742 Cb 0.15 0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.09 1f68 h ALA 742 CO -0.18 -0.57 -0.00 1.96 0.00 0.00 0.00 179.25 180.46 1f68 h GLN 743 N -0.14 0.07 -0.14 0.00 4.20 -0.69 0.11 115.11 118.51 1f68 h GLN 743 Ca 0.05 -0.00 0.05 0.00 0.06 0.00 0.00 58.65 58.81 1f68 h GLN 743 Cb 0.22 -0.02 -0.06 0.00 0.30 0.00 0.00 27.48 27.92 1f68 h GLN 743 CO -0.13 0.05 -0.28 0.82 -0.67 0.00 0.00 178.83 178.61 1f68 h ILE 744 N 0.07 0.34 -0.50 2.54 1.08 -0.57 0.75 117.51 121.22 1f68 h ILE 744 Ca 0.11 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.62 1f68 h ILE 744 Cb 0.13 0.34 -0.04 0.00 -3.07 0.00 0.00 36.82 34.18 1f68 h ILE 744 CO -0.18 0.00 0.24 0.11 -0.69 0.00 0.00 178.15 177.63 1f68 h LYS 745 N -0.35 0.46 -0.88 2.37 1.57 -0.47 -2.55 116.57 116.72 1f68 h LYS 745 Ca 0.10 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.89 1f68 h LYS 745 Cb 0.51 -0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.66 1f68 h LYS 745 CO -0.34 0.31 0.57 0.77 -0.57 0.00 0.00 179.45 180.18 1f68 h SER 746 N 0.48 0.95 -2.17 0.86 0.02 -0.14 -3.41 113.55 110.14 1f68 h SER 746 Ca 0.22 -0.01 -0.56 0.00 -0.84 0.00 0.00 61.79 60.60 1f68 h SER 746 Cb 0.14 -0.22 0.01 0.00 0.14 0.00 0.00 62.40 62.47 1f68 h SER 746 CO -0.16 0.66 1.37 -2.28 -1.14 0.00 0.00 176.83 175.28 1f68 s HIS 747 N -6.10 1.21 0.31 3.45 5.65 0.20 -4.86 115.29 115.15 1f68 s HIS 747 Ca -0.13 0.07 0.06 0.00 0.25 0.00 0.00 55.06 55.31 1f68 s HIS 747 Cb 0.17 -4.08 0.85 0.00 -1.18 0.00 0.00 32.58 28.35 1f68 s HIS 747 CO 0.80 -4.79 1.60 -1.35 -0.65 0.00 0.00 174.74 170.35 1f68 h PRO 748 N 13.02 0.08 -0.61 2.88 0.11 -1.85 -0.40 132.00 145.23 1f68 h PRO 748 Ca -0.45 -0.00 0.18 0.00 0.11 0.00 0.00 66.00 65.83 1f68 h PRO 748 Cb 1.24 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.31 1f68 h PRO 748 CO 0.95 0.05 0.80 0.77 -0.21 0.00 0.00 178.00 180.36 1f68 h SER 749 N 0.08 0.00 -0.18 -2.05 0.02 -1.89 0.02 113.55 109.55 1f68 h SER 749 Ca 0.63 0.00 0.05 0.00 -0.84 0.00 0.00 61.79 61.63 1f68 h SER 749 Cb 1.38 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.92 1f68 h SER 749 CO -0.79 0.00 0.14 0.00 -1.14 0.00 0.00 176.83 175.04 1f68 h ALA 750 N 0.98 2.08 -0.83 3.77 0.00 -1.28 -3.38 119.26 120.61 1f68 h ALA 750 Ca 0.29 -0.01 0.15 0.00 0.00 0.00 0.00 54.91 55.35 1f68 h ALA 750 Cb 1.88 0.01 -0.15 0.00 0.00 0.00 0.00 17.79 19.54 1f68 h ALA 750 CO -0.00 -0.24 -0.26 -2.67 0.00 0.00 0.00 179.25 176.08 1f68 n TRP 751 N -4.32 0.18 0.22 0.00 4.27 -0.01 -0.58 117.44 117.19 1f68 n TRP 751 Ca 0.01 1.02 0.08 0.00 -3.89 0.00 0.00 57.50 54.73 1f68 n TRP 751 Cb 0.28 -0.91 0.46 0.00 -1.36 0.00 0.00 31.31 29.78 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 -0.73 -2.67 0.11 -1.86 -3.20 132.00 123.64 1f68 h PRO 752 Ca 0.35 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.46 1f68 h PRO 752 Cb 0.56 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.67 1f68 h PRO 752 CO -0.84 0.27 0.00 1.19 -0.21 0.00 0.00 178.00 178.40 1f68 n PHE 753 N -3.54 1.10 0.00 0.65 3.72 0.25 -4.63 117.46 115.01 1f68 n PHE 753 Ca -0.01 -0.52 0.00 0.00 -0.05 0.00 0.00 57.45 56.87 1f68 n PHE 753 Cb 0.42 -0.05 0.00 0.00 -0.94 0.00 0.00 39.48 38.91 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 1.59 0.00 -2.19 -1.08 2.81 -1.19 -0.51 117.12 116.55 1f68 n MET 754 Ca 0.25 0.42 -0.32 0.00 -1.81 0.00 0.00 57.70 56.25 1f68 n MET 754 Cb 0.68 -1.25 -0.02 0.00 -0.71 0.00 0.00 33.22 31.93 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 -2.04 3.80 0.70 0.03 2.02 -1.26 -0.50 118.70 121.45 1f68 s GLU 755 Ca 0.00 0.86 -0.15 0.00 0.02 0.00 0.00 54.97 55.70 1f68 s GLU 755 Cb 0.00 -2.12 0.02 0.00 0.10 0.00 0.00 34.13 32.13 1f68 s GLU 755 CO 0.00 -0.39 1.16 -1.25 0.02 0.00 0.00 175.26 174.80 1f68 s PRO 756 N -4.53 2.44 -0.57 0.39 0.04 -1.26 -4.83 135.00 126.68 1f68 s PRO 756 Ca 0.57 1.57 -0.28 0.00 0.04 0.00 0.00 61.00 62.91 1f68 s PRO 756 Cb -0.10 -1.89 0.01 0.00 0.04 0.00 0.00 34.50 32.55 1f68 s PRO 756 CO 0.41 -1.56 1.50 0.08 0.04 0.00 0.00 177.00 177.46 1f68 s VAL 757 N -2.17 3.69 0.64 -0.36 1.01 -1.26 -4.98 120.40 116.96 1f68 s VAL 757 Ca 0.70 0.55 -0.11 0.00 0.00 0.00 0.00 61.98 63.13 1f68 s VAL 757 Cb -0.25 -4.36 -0.03 0.00 0.00 0.00 0.00 36.38 31.75 1f68 s VAL 757 CO 0.44 -1.15 1.04 -0.54 0.00 0.00 0.00 175.10 174.88 1f68 s LYS 758 N 5.79 3.46 0.54 2.72 1.02 -1.26 -4.79 119.74 127.22 1f68 s LYS 758 Ca 0.55 0.71 0.21 0.00 0.02 0.00 0.00 55.97 57.46 1f68 s LYS 758 Cb -0.11 -2.07 1.42 0.00 -0.52 0.00 0.00 37.83 36.55 1f68 s LYS 758 CO 0.24 -0.66 2.14 0.87 -0.92 0.00 0.00 175.35 177.02 1f68 h LYS 759 N -0.39 0.00 0.00 1.68 1.57 -1.93 0.16 116.57 117.66 1f68 h LYS 759 Ca -0.44 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.32 1f68 h LYS 759 Cb 1.20 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.51 1f68 h LYS 759 CO 0.62 0.00 -0.07 0.66 -0.57 0.00 0.00 179.45 180.09 1f68 h SER 760 N 0.00 0.00 0.00 0.86 4.64 -2.00 -3.17 113.55 113.88 1f68 h SER 760 Ca 0.04 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.26 1f68 h SER 760 Cb 0.19 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.26 1f68 h SER 760 CO -0.00 0.07 -0.72 -0.33 -0.87 0.00 0.00 176.83 174.98 1f68 h GLU 761 N 0.00 0.00 -1.17 4.77 3.07 -1.13 -3.47 114.58 116.64 1f68 h GLU 761 Ca -0.00 0.00 -0.11 0.00 -0.50 0.00 0.00 59.36 58.75 1f68 h GLU 761 Cb 0.13 0.00 -0.21 0.00 -0.84 0.00 0.00 28.75 27.83 1f68 h GLU 761 CO 0.01 0.60 -0.49 0.00 -1.40 0.00 0.00 179.01 177.74 1f68 s ALA 762 N -2.47 -2.03 0.27 3.43 0.00 -0.14 -5.01 121.76 115.80 1f68 s ALA 762 Ca -0.20 0.08 -0.00 0.00 0.00 0.00 0.00 51.96 51.83 1f68 s ALA 762 Cb 0.03 -2.60 0.58 0.00 0.00 0.00 0.00 23.12 21.13 1f68 s ALA 762 CO 0.43 -2.17 1.72 -1.35 0.00 0.00 0.00 175.76 174.40 1f68 h PRO 763 N 7.11 0.45 -0.56 0.00 0.11 -1.76 -1.04 132.00 136.31 1f68 h PRO 763 Ca 0.04 -0.03 0.16 0.00 0.11 0.00 0.00 66.00 66.29 1f68 h PRO 763 Cb 1.16 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 32.14 1f68 h PRO 763 CO 0.12 0.30 0.51 0.38 -0.21 0.00 0.00 178.00 179.10 1f68 h ASP 764 N 0.47 0.00 -0.79 -2.05 2.03 -1.95 0.03 116.42 114.15 1f68 h ASP 764 Ca 0.48 0.00 0.17 0.00 -0.73 0.00 0.00 57.03 56.95 1f68 h ASP 764 Cb 0.80 0.00 -0.11 0.00 -0.83 0.00 0.00 39.33 39.18 1f68 h ASP 764 CO -0.45 0.00 0.27 0.22 -1.03 0.00 0.00 179.24 178.26 1f68 h TYR 765 N 0.00 0.45 0.00 4.15 3.20 -1.55 0.14 116.97 123.35 1f68 h TYR 765 Ca 0.27 0.04 -0.08 0.00 3.14 0.00 0.00 58.73 62.10 1f68 h TYR 765 Cb 1.28 -0.07 -0.01 0.00 1.54 0.00 0.00 36.73 39.47 1f68 h TYR 765 CO 0.00 -0.04 -0.39 1.88 -1.64 0.00 0.00 178.16 177.97 1f68 h TYR 766 N 0.35 0.00 0.15 -3.82 0.05 -1.17 0.23 116.97 112.77 1f68 h TYR 766 Ca 0.46 0.00 -0.22 0.00 0.05 0.00 0.00 58.73 59.02 1f68 h TYR 766 Cb 0.80 0.00 0.03 0.00 1.01 0.00 0.00 36.73 38.56 1f68 h TYR 766 CO -0.20 0.39 -0.97 0.93 -1.05 0.00 0.00 178.16 177.26 1f68 h GLU 767 N 0.00 0.39 0.00 4.88 5.08 -1.16 -3.35 114.58 120.42 1f68 h GLU 767 Ca -0.00 -0.62 0.00 0.00 -1.00 0.00 0.00 59.36 57.73 1f68 h GLU 767 Cb 1.12 0.23 0.00 0.00 0.50 0.00 0.00 28.75 30.60 1f68 h GLU 767 CO 0.05 1.29 -0.08 0.28 -1.00 0.00 0.00 179.01 179.54 1f68 h VAL 768 N -0.18 0.00 -1.04 3.13 2.07 -0.82 -3.39 116.25 116.01 1f68 h VAL 768 Ca -0.16 -0.96 -0.74 0.00 0.82 0.00 0.00 66.70 65.66 1f68 h VAL 768 Cb 1.75 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 31.40 1f68 h VAL 768 CO 0.18 0.00 2.29 -0.38 0.02 0.00 0.00 177.57 179.68 1f68 n ILE 769 N -4.64 4.09 0.24 4.57 2.08 0.81 -4.77 119.36 121.73 1f68 n ILE 769 Ca -0.01 -4.04 0.16 0.00 0.56 0.00 0.00 62.75 59.42 1f68 n ILE 769 Cb 0.04 -2.43 0.85 0.00 -0.75 0.00 0.00 39.64 37.35 1f68 n ILE 769 CO 0.00 0.00 0.00 0.03 0.56 0.00 0.00 176.55 177.14 1f68 h ARG 770 N 5.97 0.00 -2.84 0.38 3.08 -1.76 -2.89 114.38 116.31 1f68 h ARG 770 Ca 0.44 0.00 -0.69 0.00 0.07 0.00 0.00 59.98 59.80 1f68 h ARG 770 Cb 0.66 0.00 -0.36 0.00 0.08 0.00 0.00 29.97 30.34 1f68 h ARG 770 CO 1.67 0.00 -0.09 1.19 -1.07 0.00 0.00 179.97 181.66 1f68 n PHE 771 N -2.61 3.55 -1.85 3.04 3.72 -1.26 -5.06 117.46 116.99 1f68 n PHE 771 Ca -0.02 -3.81 -0.33 0.00 -0.05 0.00 0.00 57.45 53.24 1f68 n PHE 771 Cb 0.06 -0.94 0.03 0.00 -0.94 0.00 0.00 39.48 37.70 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 -2.07 2.98 -0.12 -1.08 0.04 -1.09 -4.91 135.00 128.76 1f68 s PRO 772 Ca 0.32 1.31 -0.31 0.00 0.04 0.00 0.00 61.00 62.36 1f68 s PRO 772 Cb 0.03 -1.98 0.12 0.00 0.04 0.00 0.00 34.50 32.71 1f68 s PRO 772 CO -0.04 -1.09 1.05 -1.50 0.04 0.00 0.00 177.00 175.46 1f68 s ILE 773 N -2.40 0.00 0.00 0.56 1.10 -1.26 -5.07 121.20 114.13 1f68 s ILE 773 Ca 0.66 0.00 -0.29 0.00 -0.51 0.00 0.00 60.65 60.50 1f68 s ILE 773 Cb -0.19 -1.00 0.10 0.00 0.15 0.00 0.00 42.46 41.52 1f68 s ILE 773 CO 0.40 0.00 1.03 1.51 -2.11 0.00 0.00 174.94 175.77 1f68 s ASP 774 N -2.07 -0.22 0.23 4.50 1.47 -1.26 -4.79 116.67 114.53 1f68 s ASP 774 Ca 0.06 -0.13 -0.01 0.00 1.18 0.00 0.00 52.55 53.64 1f68 s ASP 774 Cb -0.01 0.33 0.26 0.00 -0.34 0.00 0.00 42.92 43.16 1f68 s ASP 774 CO -0.06 -0.58 1.64 -0.07 0.68 0.00 0.00 175.17 176.79 1f68 h LEU 775 N 2.00 0.63 0.14 2.11 3.38 -0.66 0.81 115.31 123.71 1f68 h LEU 775 Ca -0.21 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.51 1f68 h LEU 775 Cb 1.22 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.78 1f68 h LEU 775 CO 0.27 0.90 -0.13 0.50 0.09 0.00 0.00 178.44 180.08 1f68 h LYS 776 N 0.52 -0.28 -0.60 1.13 3.64 -1.00 0.21 116.57 120.20 1f68 h LYS 776 Ca 0.06 0.02 0.07 0.00 -1.27 0.00 0.00 60.65 59.54 1f68 h LYS 776 Cb 0.79 0.06 -0.06 0.00 -0.41 0.00 0.00 32.23 32.61 1f68 h LYS 776 CO 0.06 -0.18 0.27 1.15 -2.27 0.00 0.00 179.45 178.48 1f68 h THR 777 N -0.29 0.86 -0.94 1.00 2.02 -1.70 0.18 112.91 114.04 1f68 h THR 777 Ca 0.00 -0.17 0.09 0.00 0.77 0.00 0.00 66.41 67.10 1f68 h THR 777 Cb 0.27 0.32 -0.07 0.00 -1.74 0.00 0.00 68.15 66.93 1f68 h THR 777 CO -0.03 0.09 0.59 0.24 0.37 0.00 0.00 175.52 176.78 1f68 h MET 778 N 0.50 0.97 0.23 6.66 2.86 -0.38 0.14 114.93 125.91 1f68 h MET 778 Ca 0.29 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.87 1f68 h MET 778 Cb 0.28 -0.22 -0.02 0.00 0.06 0.00 0.00 31.60 31.70 1f68 h MET 778 CO -0.24 0.64 -0.24 1.15 1.06 0.00 0.00 176.91 179.29 1f68 h THR 779 N 1.00 0.49 -0.83 2.22 2.02 0.13 0.15 112.91 118.09 1f68 h THR 779 Ca 0.44 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.66 1f68 h THR 779 Cb 0.31 0.49 -0.05 0.00 -1.74 0.00 0.00 68.15 67.15 1f68 h THR 779 CO -0.22 0.00 0.53 -0.33 0.37 0.00 0.00 175.52 175.87 1f68 h GLU 780 N -0.51 0.98 -0.69 6.66 4.39 -0.42 0.14 114.58 125.13 1f68 h GLU 780 Ca -0.00 -0.06 0.04 0.00 0.34 0.00 0.00 59.36 59.68 1f68 h GLU 780 Cb 0.47 -0.22 -0.05 0.00 -0.10 0.00 0.00 28.75 28.85 1f68 h GLU 780 CO -0.06 0.65 0.42 0.00 -1.16 0.00 0.00 179.01 178.86 1f68 h ARG 781 N 1.01 0.77 -0.44 2.33 3.08 -0.45 0.86 114.38 121.53 1f68 h ARG 781 Ca 0.34 -0.05 -0.05 0.00 0.07 0.00 0.00 59.98 60.30 1f68 h ARG 781 Cb 0.05 -0.17 -0.02 0.00 0.08 0.00 0.00 29.97 29.91 1f68 h ARG 781 CO -0.13 0.51 0.10 1.25 -1.07 0.00 0.00 179.97 180.63 1f68 h LEU 782 N 0.80 0.68 -0.81 3.04 5.85 0.79 0.69 115.31 126.35 1f68 h LEU 782 Ca 0.29 -0.24 0.12 0.00 0.84 0.00 0.00 57.88 58.89 1f68 h LEU 782 Cb 0.09 -0.18 -0.09 0.00 0.37 0.00 0.00 40.66 40.85 1f68 h LEU 782 CO -0.14 0.75 0.42 0.03 -0.34 0.00 0.00 178.44 179.16 1f68 h ARG 783 N 0.58 0.63 -0.19 1.25 3.08 -0.40 0.12 114.38 119.45 1f68 h ARG 783 Ca 0.14 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.15 1f68 h ARG 783 Cb 0.34 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.25 1f68 h ARG 783 CO 0.00 0.42 0.00 0.43 -1.07 0.00 0.00 179.97 179.75 1f68 n SER 784 N -4.85 0.19 -1.84 7.04 7.64 0.26 -4.88 113.62 117.19 1f68 n SER 784 Ca 0.15 -1.98 -0.19 0.00 1.01 0.00 0.00 58.87 57.87 1f68 n SER 784 Cb 0.37 -0.10 -0.04 0.00 -1.01 0.00 0.00 64.21 63.43 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 -0.40 -1.41 -0.01 1.43 3.00 0.03 -4.90 116.66 114.39 1f68 n ARG 785 Ca 0.00 1.02 -0.09 0.00 -0.00 0.00 0.00 57.85 58.78 1f68 n ARG 785 Cb 0.05 -5.46 -0.04 0.00 0.00 0.00 0.00 32.46 27.02 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 0.00 -0.15 0.00 -0.14 5.03 -1.11 -3.31 116.97 117.29 1f68 h TYR 786 Ca -0.42 0.02 -0.67 0.00 2.58 0.00 0.00 58.73 60.24 1f68 h TYR 786 Cb 1.28 0.09 -0.00 0.00 1.55 0.00 0.00 36.73 39.65 1f68 h TYR 786 CO 0.51 -0.11 3.30 0.66 -1.32 0.00 0.00 178.16 181.21 1f68 n TYR 787 N -5.21 2.84 -0.32 -3.82 4.01 -1.26 -4.65 117.16 108.75 1f68 n TYR 787 Ca -0.03 -2.86 -0.00 0.00 -0.16 0.00 0.00 57.90 54.85 1f68 n TYR 787 Cb 0.13 -2.41 0.17 0.00 -0.31 0.00 0.00 39.34 36.92 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 3.64 1.20 -4.16 -0.72 -1.51 -1.99 -3.43 116.25 109.28 1f68 h VAL 788 Ca 0.67 -0.42 -0.52 0.00 -1.23 0.00 0.00 66.70 65.20 1f68 h VAL 788 Cb 0.48 -0.12 -0.27 0.00 -2.13 0.00 0.00 31.29 29.26 1f68 h VAL 788 CO 1.83 0.22 -0.82 0.42 -1.23 0.00 0.00 177.57 177.99 1f68 s THR 789 N -6.01 1.38 0.45 7.19 -4.23 -1.26 -4.75 115.64 108.41 1f68 s THR 789 Ca -0.12 -0.98 0.19 0.00 -1.18 0.00 0.00 61.69 59.59 1f68 s THR 789 Cb 0.18 -1.20 0.38 0.00 1.34 0.00 0.00 72.50 73.20 1f68 s THR 789 CO 0.81 0.19 1.92 -0.09 -0.54 0.00 0.00 174.62 176.91 1f68 h ARG 790 N 5.15 0.30 -0.93 3.99 2.43 -1.98 -0.56 114.38 122.79 1f68 h ARG 790 Ca -0.39 -0.02 0.27 0.00 -0.81 0.00 0.00 59.98 59.03 1f68 h ARG 790 Cb 1.16 -0.07 -0.15 0.00 -0.42 0.00 0.00 29.97 30.50 1f68 h ARG 790 CO 0.45 0.20 0.34 -0.22 -1.51 0.00 0.00 179.97 179.23 1f68 h LYS 791 N 0.31 0.22 -0.15 0.20 1.63 -1.97 0.33 116.57 117.14 1f68 h LYS 791 Ca 0.37 -0.01 -0.09 0.00 -0.85 0.00 0.00 60.65 60.07 1f68 h LYS 791 Cb 0.99 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.56 1f68 h LYS 791 CO -0.10 0.14 -0.29 -0.07 -3.45 0.00 0.00 179.45 175.69 1f68 h LEU 792 N 0.22 0.29 -0.13 5.20 3.38 -1.49 0.85 115.31 123.64 1f68 h LEU 792 Ca 0.63 -0.10 -0.05 0.00 0.09 0.00 0.00 57.88 58.44 1f68 h LEU 792 Cb 1.34 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 42.01 1f68 h LEU 792 CO -0.66 0.58 -0.13 0.15 0.09 0.00 0.00 178.44 178.46 1f68 h PHE 793 N 0.26 0.38 -0.51 1.13 3.04 -0.57 -0.09 116.94 120.58 1f68 h PHE 793 Ca 0.04 -0.12 0.09 0.00 3.98 0.00 0.00 57.97 61.97 1f68 h PHE 793 Cb 0.64 -0.08 -0.08 0.00 2.56 0.00 0.00 35.95 39.00 1f68 h PHE 793 CO 0.01 0.72 0.07 0.28 -2.02 0.00 0.00 178.31 177.37 1f68 h VAL 794 N -0.08 0.67 0.74 1.41 2.07 -0.52 0.14 116.25 120.69 1f68 h VAL 794 Ca 0.02 -0.07 -0.03 0.00 0.82 0.00 0.00 66.70 67.44 1f68 h VAL 794 Cb 0.66 0.46 0.00 0.00 -1.52 0.00 0.00 31.29 30.89 1f68 h VAL 794 CO 0.03 0.04 -0.41 0.00 0.02 0.00 0.00 177.57 177.25 1f68 h ALA 795 N 1.42 -1.26 -0.20 1.67 0.00 -0.75 -2.30 119.26 117.85 1f68 h ALA 795 Ca 0.26 -0.23 0.02 0.00 0.00 0.00 0.00 54.91 54.97 1f68 h ALA 795 Cb 0.37 0.48 -0.02 0.00 0.00 0.00 0.00 17.79 18.62 1f68 h ALA 795 CO -0.37 -1.20 0.05 -0.44 0.00 0.00 0.00 179.25 177.30 1f68 h ASP 796 N -1.06 0.05 -0.20 0.00 5.19 -0.70 0.20 116.42 119.90 1f68 h ASP 796 Ca -0.10 0.02 -0.00 0.00 -0.62 0.00 0.00 57.03 56.33 1f68 h ASP 796 Cb 0.83 0.02 -0.01 0.00 0.18 0.00 0.00 39.33 40.36 1f68 h ASP 796 CO 0.14 0.05 0.11 0.25 -3.12 0.00 0.00 179.24 176.67 1f68 h LEU 797 N 0.14 0.25 -1.72 1.55 7.12 -0.82 0.27 115.31 122.11 1f68 h LEU 797 Ca 0.09 -0.09 0.01 0.00 0.13 0.00 0.00 57.88 58.02 1f68 h LEU 797 Cb 0.07 -0.06 -0.02 0.00 -0.53 0.00 0.00 40.66 40.12 1f68 h LEU 797 CO -0.10 0.27 0.20 1.56 -0.13 0.00 0.00 178.44 180.24 1f68 h GLN 798 N 0.22 0.37 -0.05 1.25 4.20 -1.13 -0.43 115.11 119.54 1f68 h GLN 798 Ca 0.07 -0.02 -0.10 0.00 0.06 0.00 0.00 58.65 58.66 1f68 h GLN 798 Cb 0.07 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 27.75 1f68 h GLN 798 CO -0.01 0.25 -0.42 -0.09 -0.67 0.00 0.00 178.83 177.88 1f68 h ARG 799 N 0.39 0.12 -0.14 1.46 2.43 0.11 0.21 114.38 118.96 1f68 h ARG 799 Ca 0.12 -0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 59.22 1f68 h ARG 799 Cb -0.00 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.54 1f68 h ARG 799 CO -0.03 0.53 0.06 0.28 -1.51 0.00 0.00 179.97 179.31 1f68 h VAL 800 N 0.10 1.13 -0.32 0.20 2.07 0.99 0.21 116.25 120.63 1f68 h VAL 800 Ca 0.01 -0.36 0.02 0.00 0.82 0.00 0.00 66.70 67.19 1f68 h VAL 800 Cb 0.79 1.12 -0.03 0.00 -1.52 0.00 0.00 31.29 31.65 1f68 h VAL 800 CO 0.06 0.11 0.15 0.40 0.02 0.00 0.00 177.57 178.31 1f68 h ILE 801 N 0.09 0.97 -0.08 4.57 2.04 -0.80 -0.14 117.51 124.16 1f68 h ILE 801 Ca 0.05 -0.11 0.03 0.00 1.00 0.00 0.00 64.86 65.83 1f68 h ILE 801 Cb 0.12 0.63 -0.03 0.00 -0.74 0.00 0.00 36.82 36.80 1f68 h ILE 801 CO -0.01 0.06 -0.10 0.00 0.00 0.00 0.00 178.15 178.10 1f68 h ALA 802 N 1.17 -0.04 -0.62 1.87 0.00 -0.44 0.70 119.26 121.89 1f68 h ALA 802 Ca 0.13 0.04 0.10 0.00 0.00 0.00 0.00 54.91 55.18 1f68 h ALA 802 Cb 0.06 0.21 -0.12 0.00 0.00 0.00 0.00 17.79 17.94 1f68 h ALA 802 CO -0.10 -0.57 -0.37 -0.91 0.00 0.00 0.00 179.25 177.30 1f68 h ASN 803 N -0.14 -1.30 0.39 0.00 -0.26 -0.19 0.20 115.58 114.29 1f68 h ASN 803 Ca 0.07 0.24 -0.00 0.00 -0.56 0.00 0.00 56.30 56.04 1f68 h ASN 803 Cb 0.23 0.63 -0.02 0.00 -1.06 0.00 0.00 38.32 38.10 1f68 h ASN 803 CO -0.17 -0.31 -0.39 0.00 -1.06 0.00 0.00 177.43 175.50 1f68 h ARG 805 N -0.80 0.79 -0.04 0.00 3.08 -0.17 0.22 114.38 117.46 1f68 h ARG 805 Ca -0.03 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 59.94 1f68 h ARG 805 Cb 0.71 -0.17 -0.00 0.00 0.08 0.00 0.00 29.97 30.59 1f68 h ARG 805 CO -0.06 0.55 -0.04 0.93 -1.07 0.00 0.00 179.97 180.28 1f68 h GLU 806 N 0.81 0.09 -0.00 0.04 5.08 -0.50 -3.36 114.58 116.73 1f68 h GLU 806 Ca 0.21 -0.05 -0.24 0.00 -1.00 0.00 0.00 59.36 58.29 1f68 h GLU 806 Cb -0.04 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.22 1f68 h GLU 806 CO -0.04 0.55 -0.97 -0.92 -1.00 0.00 0.00 179.01 176.63 1f68 h TYR 807 N -0.37 0.73 -3.44 4.33 3.20 -0.48 -3.45 116.97 117.49 1f68 h TYR 807 Ca 0.01 -0.39 -0.68 0.00 3.14 0.00 0.00 58.73 60.80 1f68 h TYR 807 Cb 0.54 -0.08 -0.17 0.00 1.54 0.00 0.00 36.73 38.55 1f68 h TYR 807 CO 0.09 1.22 -0.65 -0.80 -1.64 0.00 0.00 178.16 176.38 1f68 s ASN 808 N -7.14 5.01 0.21 -2.11 0.01 0.72 -5.08 114.94 106.55 1f68 s ASN 808 Ca -0.07 0.07 -0.31 0.00 -0.71 0.00 0.00 52.86 51.84 1f68 s ASN 808 Cb 0.08 -1.39 -0.15 0.00 0.41 0.00 0.00 41.25 40.20 1f68 s ASN 808 CO 0.88 0.36 1.08 -2.65 -1.51 0.00 0.00 177.10 175.26 1f68 n PRO 809 N 2.27 1.14 -0.30 -0.60 -0.02 -1.26 -4.56 135.00 131.66 1f68 n PRO 809 Ca -0.18 0.41 0.04 0.00 -2.02 0.00 0.00 63.50 61.74 1f68 n PRO 809 Cb 0.53 -1.84 0.11 0.00 -0.02 0.00 0.00 33.50 32.29 1f68 n PRO 809 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1f68 h PRO 810 N 2.84 0.00 -5.83 0.52 0.11 -1.94 -2.71 132.00 124.99 1f68 h PRO 810 Ca -0.41 -0.00 -0.55 0.00 0.11 0.00 0.00 66.00 65.15 1f68 h PRO 810 Cb 1.35 -0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.38 1f68 h PRO 810 CO 0.67 0.00 1.63 0.34 -0.21 0.00 0.00 178.00 180.42 1f68 s ASP 811 N -5.25 6.20 0.04 -2.05 2.15 -1.26 -4.58 116.67 111.92 1f68 s ASP 811 Ca -0.15 -1.83 -0.17 0.00 0.43 0.00 0.00 52.55 50.84 1f68 s ASP 811 Cb 0.24 -2.58 0.03 0.00 -0.30 0.00 0.00 42.92 40.31 1f68 s ASP 811 CO 0.76 -1.82 0.38 -0.94 -0.17 0.00 0.00 175.17 173.38 1f68 s SER 812 N 5.31 -0.23 0.30 -0.34 1.04 -1.02 -5.01 113.70 113.75 1f68 s SER 812 Ca 0.57 -0.06 0.02 0.00 0.48 0.00 0.00 55.95 56.96 1f68 s SER 812 Cb 0.01 0.40 0.57 0.00 0.10 0.00 0.00 66.02 67.09 1f68 s SER 812 CO 0.03 -0.64 1.87 -0.33 0.98 0.00 0.00 173.24 175.15 1f68 h GLU 813 N 3.10 0.96 0.35 4.02 3.07 -1.90 0.73 114.58 124.91 1f68 h GLU 813 Ca -0.31 -0.06 -0.00 0.00 -0.50 0.00 0.00 59.36 58.48 1f68 h GLU 813 Cb 1.20 -0.22 -0.02 0.00 -0.84 0.00 0.00 28.75 28.88 1f68 h GLU 813 CO 0.44 0.63 -0.31 1.88 -1.40 0.00 0.00 179.01 180.26 1f68 h TYR 814 N 0.99 -0.82 -0.79 4.33 0.05 -1.95 0.17 116.97 118.95 1f68 h TYR 814 Ca 0.46 0.00 -0.02 0.00 0.05 0.00 0.00 58.73 59.21 1f68 h TYR 814 Cb 0.41 0.31 -0.04 0.00 1.01 0.00 0.00 36.73 38.42 1f68 h TYR 814 CO -0.00 -0.45 0.40 0.00 -1.05 0.00 0.00 178.16 177.06 1f68 h ARG 816 N 1.10 0.26 -0.55 0.00 3.08 -0.75 0.83 114.38 118.36 1f68 h ARG 816 Ca 0.27 -0.02 0.02 0.00 0.07 0.00 0.00 59.98 60.32 1f68 h ARG 816 Cb 0.09 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.05 1f68 h ARG 816 CO -0.04 0.17 0.35 0.00 -1.07 0.00 0.00 179.97 179.38 1f68 h ALA 818 N 1.22 1.01 -0.33 0.00 0.00 -0.24 0.16 119.26 121.08 1f68 h ALA 818 Ca 0.21 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1f68 h ALA 818 Cb -0.03 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1f68 h ALA 818 CO -0.07 0.24 0.15 0.77 0.00 0.00 0.00 179.25 180.34 1f68 h SER 819 N 0.90 0.44 -0.32 0.00 0.02 -0.06 0.24 113.55 114.77 1f68 h SER 819 Ca 0.32 -0.13 0.03 0.00 -0.84 0.00 0.00 61.79 61.16 1f68 h SER 819 Cb 0.08 -0.11 -0.03 0.00 0.14 0.00 0.00 62.40 62.47 1f68 h SER 819 CO -0.14 0.45 0.12 0.00 -1.14 0.00 0.00 176.83 176.13 1f68 h ALA 820 N 1.00 0.37 -0.58 3.77 0.00 -0.45 -0.63 119.26 122.74 1f68 h ALA 820 Ca 0.11 0.03 0.05 0.00 0.00 0.00 0.00 54.91 55.10 1f68 h ALA 820 Cb 0.13 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.87 1f68 h ALA 820 CO -0.01 -0.27 0.31 1.25 0.00 0.00 0.00 179.25 180.53 1f68 h LEU 821 N 0.27 0.45 0.33 0.00 5.85 -0.41 0.06 115.31 121.86 1f68 h LEU 821 Ca 0.14 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 1f68 h LEU 821 Cb 0.09 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.06 1f68 h LEU 821 CO -0.13 0.30 -0.18 -0.08 -0.34 0.00 0.00 178.44 178.01 1f68 h GLU 822 N 0.59 -0.46 0.14 1.25 4.81 -0.05 0.28 114.58 121.14 1f68 h GLU 822 Ca 0.26 0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.52 1f68 h GLU 822 Cb 0.15 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.63 1f68 h GLU 822 CO -0.17 -0.31 -0.12 0.87 -0.73 0.00 0.00 179.01 178.56 1f68 h LYS 823 N -0.48 -0.26 -0.29 1.92 1.57 -0.93 0.70 116.57 118.80 1f68 h LYS 823 Ca -0.04 0.02 0.07 0.00 -1.87 0.00 0.00 60.65 58.83 1f68 h LYS 823 Cb 0.38 0.06 -0.07 0.00 0.08 0.00 0.00 32.23 32.68 1f68 h LYS 823 CO 0.05 -0.17 -0.18 0.35 -0.57 0.00 0.00 179.45 178.92 1f68 h PHE 824 N -0.27 -0.47 -0.09 -1.35 3.57 -0.88 -0.21 116.94 117.24 1f68 h PHE 824 Ca -0.00 0.04 0.04 0.00 3.53 0.00 0.00 57.97 61.57 1f68 h PHE 824 Cb 0.25 0.25 -0.05 0.00 2.79 0.00 0.00 35.95 39.19 1f68 h PHE 824 CO -0.11 -0.26 -0.19 0.35 -2.23 0.00 0.00 178.31 175.86 1f68 h PHE 825 N -0.16 -0.51 -0.86 0.41 3.57 -0.18 0.93 116.94 120.14 1f68 h PHE 825 Ca 0.15 0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.75 1f68 h PHE 825 Cb 0.39 0.24 -0.07 0.00 2.79 0.00 0.00 35.95 39.31 1f68 h PHE 825 CO -0.37 -0.27 0.52 1.88 -2.23 0.00 0.00 178.31 177.84 1f68 h TYR 826 N -0.26 0.96 -0.25 0.41 0.05 -0.32 0.28 116.97 117.83 1f68 h TYR 826 Ca 0.09 0.03 0.04 0.00 0.05 0.00 0.00 58.73 58.93 1f68 h TYR 826 Cb 0.39 -0.31 -0.04 0.00 1.01 0.00 0.00 36.73 37.79 1f68 h TYR 826 CO -0.29 0.45 0.03 0.74 -1.05 0.00 0.00 178.16 178.05 1f68 h PHE 827 N 0.92 0.04 -0.88 4.88 -1.00 -0.19 -0.08 116.94 120.64 1f68 h PHE 827 Ca 0.39 0.02 0.03 0.00 2.81 0.00 0.00 57.97 61.22 1f68 h PHE 827 Cb 0.25 0.02 -0.05 0.00 3.61 0.00 0.00 35.95 39.78 1f68 h PHE 827 CO -0.04 -0.00 0.58 0.87 -1.61 0.00 0.00 178.31 178.10 1f68 h LYS 828 N 0.12 1.07 -0.02 1.51 1.79 0.11 0.54 116.57 121.69 1f68 h LYS 828 Ca 0.12 -0.06 -0.00 0.00 -2.18 0.00 0.00 60.65 58.52 1f68 h LYS 828 Cb 0.13 -0.24 -0.00 0.00 -1.58 0.00 0.00 32.23 30.54 1f68 h LYS 828 CO -0.17 0.71 0.01 -0.07 -1.08 0.00 0.00 179.45 178.84 1f68 h LEU 829 N 1.10 0.02 -0.43 2.94 3.38 -0.06 0.21 115.31 122.46 1f68 h LEU 829 Ca 0.35 -0.08 0.04 0.00 0.09 0.00 0.00 57.88 58.27 1f68 h LEU 829 Cb 0.01 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.72 1f68 h LEU 829 CO -0.10 0.09 0.21 0.11 0.09 0.00 0.00 178.44 178.84 1f68 h LYS 830 N -0.05 0.41 -0.24 1.13 1.57 -0.44 -2.91 116.57 116.04 1f68 h LYS 830 Ca 0.01 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.74 1f68 h LYS 830 Cb 0.08 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 1f68 h LYS 830 CO -0.00 0.27 0.06 0.93 -0.57 0.00 0.00 179.45 180.15 1f68 h GLU 831 N 0.42 0.37 0.00 3.15 5.08 -0.77 -3.51 114.58 119.32 1f68 h GLU 831 Ca 0.19 -0.09 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1f68 h GLU 831 Cb 0.10 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.30 1f68 h GLU 831 CO -0.14 0.47 0.00 0.41 -1.00 0.00 0.00 179.01 178.75