#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f2u h GLU 742 N 0.00 -0.15 -0.22 -0.14 4.22 -1.98 0.10 114.58 116.41 1f2u h GLU 742 Ca 0.00 0.01 -0.06 0.00 0.08 0.00 0.00 59.36 59.39 1f2u h GLU 742 Cb 0.00 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1f2u h GLU 742 CO 0.00 -0.10 -0.14 0.00 -2.18 0.00 0.00 179.01 176.59 1f2u h ALA 743 N 1.03 1.35 0.17 2.92 0.00 -2.01 -3.08 119.26 119.65 1f2u h ALA 743 Ca 0.23 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1f2u h ALA 743 Cb 0.54 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1f2u h ALA 743 CO -0.66 0.44 -0.08 0.00 0.00 0.00 0.00 179.25 178.94 1f2u h ALA 744 N 1.51 -1.03 0.00 0.00 0.00 -1.48 -3.14 119.26 115.13 1f2u h ALA 744 Ca 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1f2u h ALA 744 Cb 0.46 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1f2u h ALA 744 CO 0.03 -1.01 0.11 -0.07 0.00 0.00 0.00 179.25 178.31 1f2u h LEU 745 N -0.24 0.00 -3.23 0.00 3.38 -1.50 -2.52 115.31 111.21 1f2u h LEU 745 Ca -0.02 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 57.68 1f2u h LEU 745 Cb 0.18 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 40.81 1f2u h LEU 745 CO 0.04 0.00 0.34 -0.24 0.09 0.00 0.00 178.44 178.67 1f2u n SER 746 N -2.54 5.36 0.00 -0.43 2.88 -1.17 -3.41 113.62 114.30 1f2u n SER 746 Ca -0.02 -2.88 0.00 0.00 -1.33 0.00 0.00 58.87 54.64 1f2u n SER 746 Cb 0.16 -0.93 0.00 0.00 -0.75 0.00 0.00 64.21 62.69 1f2u n SER 746 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1f2u n LYS 747 N 0.27 0.31 0.00 -1.46 4.76 -0.95 -4.83 118.16 116.27 1f2u n LYS 747 Ca 0.26 0.00 0.12 0.00 -2.87 0.00 0.00 58.31 55.82 1f2u n LYS 747 Cb 0.70 -0.60 0.21 0.00 -1.84 0.00 0.00 35.03 33.50 1f2u n LYS 747 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 1f2u n ILE 748 N -1.36 0.00 -0.21 -0.18 -0.00 -1.23 -4.47 119.36 111.90 1f2u n ILE 748 Ca 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 62.75 62.73 1f2u n ILE 748 Cb 0.10 0.34 0.06 0.00 -0.00 0.00 0.00 39.64 40.14 1f2u n ILE 748 CO 0.00 0.00 0.00 1.23 -0.00 0.00 0.00 176.55 177.78 1f2u h GLY 749 N 5.00 0.42 1.01 7.39 0.00 -1.88 0.18 103.07 115.19 1f2u h GLY 749 Ca 0.00 0.22 -0.01 0.00 0.00 0.00 0.00 47.33 47.54 1f2u h GLY 749 CO 0.00 -0.24 0.42 0.83 0.00 0.00 0.00 176.54 177.55 1f2u h GLU 750 N -0.01 0.98 -0.35 4.80 5.08 -1.85 0.42 114.58 123.65 1f2u h GLU 750 Ca 0.30 -0.10 -0.09 0.00 -1.00 0.00 0.00 59.36 58.46 1f2u h GLU 750 Cb 0.46 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 1f2u h GLU 750 CO -0.64 0.71 -0.15 -0.07 -1.00 0.00 0.00 179.01 177.86 1f2u h LEU 751 N 0.98 0.74 -0.86 1.33 3.38 -1.61 -1.35 115.31 117.92 1f2u h LEU 751 Ca 0.26 -0.40 0.01 0.00 0.09 0.00 0.00 57.88 57.83 1f2u h LEU 751 Cb -0.00 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.50 1f2u h LEU 751 CO -0.05 0.97 0.56 0.00 0.09 0.00 0.00 178.44 180.02 1f2u h ALA 752 N 0.79 1.09 0.10 1.53 0.00 -0.34 -0.20 119.26 122.23 1f2u h ALA 752 Ca 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1f2u h ALA 752 Cb 0.69 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1f2u h ALA 752 CO 0.05 0.51 -0.08 0.77 0.00 0.00 0.00 179.25 180.49 1f2u h SER 753 N 1.17 -0.22 0.03 0.00 0.02 -0.75 0.23 113.55 114.04 1f2u h SER 753 Ca 0.31 0.02 0.03 0.00 -0.84 0.00 0.00 61.79 61.31 1f2u h SER 753 Cb -0.12 0.07 -0.05 0.00 0.14 0.00 0.00 62.40 62.44 1f2u h SER 753 CO -0.07 -0.13 -0.39 -0.08 -1.14 0.00 0.00 176.83 175.02 1f2u h GLU 754 N -0.20 -0.55 -0.41 3.45 4.81 -0.66 0.39 114.58 121.42 1f2u h GLU 754 Ca -0.00 0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1f2u h GLU 754 Cb 0.18 0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.67 1f2u h GLU 754 CO -0.01 -0.37 0.26 0.82 -0.73 0.00 0.00 179.01 178.98 1f2u h ILE 755 N -0.57 1.12 0.00 2.32 2.04 -0.83 -2.64 117.51 118.95 1f2u h ILE 755 Ca 0.04 -0.25 -0.04 0.00 1.00 0.00 0.00 64.86 65.62 1f2u h ILE 755 Cb 0.64 0.56 -0.01 0.00 -0.74 0.00 0.00 36.82 37.27 1f2u h ILE 755 CO -0.28 0.12 -0.17 0.15 0.00 0.00 0.00 178.15 177.96 1f2u h PHE 756 N 0.54 0.00 -0.17 1.37 3.57 -0.16 0.08 116.94 122.17 1f2u h PHE 756 Ca 0.15 0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.61 1f2u h PHE 756 Cb -0.03 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.71 1f2u h PHE 756 CO -0.04 0.17 -0.04 0.00 -2.23 0.00 0.00 178.31 176.18 1f2u h ALA 757 N 1.83 0.23 0.00 2.41 0.00 -0.58 -1.74 119.26 121.40 1f2u h ALA 757 Ca -0.00 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.58 1f2u h ALA 757 Cb 0.32 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1f2u h ALA 757 CO 0.02 -0.01 -0.42 1.49 0.00 0.00 0.00 179.25 180.33 1f2u h GLU 758 N 0.03 0.00 -0.39 0.00 4.81 -1.14 0.18 114.58 118.07 1f2u h GLU 758 Ca 0.04 0.00 -0.13 0.00 -0.13 0.00 0.00 59.36 59.14 1f2u h GLU 758 Cb 0.47 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 1f2u h GLU 758 CO 0.02 0.42 -0.27 0.35 -0.73 0.00 0.00 179.01 178.80 1f2u h PHE 759 N 0.00 0.96 -0.59 0.92 3.04 -0.79 -3.13 116.94 117.34 1f2u h PHE 759 Ca -0.00 -0.24 -0.17 0.00 3.98 0.00 0.00 57.97 61.54 1f2u h PHE 759 Cb 1.00 -0.22 -0.10 0.00 2.56 0.00 0.00 35.95 39.19 1f2u h PHE 759 CO 0.00 1.01 0.17 0.25 -2.02 0.00 0.00 178.31 177.72 1f2u n THR 760 N -4.09 2.77 -3.82 4.41 -2.24 -0.67 -4.94 114.28 105.69 1f2u n THR 760 Ca -0.01 -1.83 -0.27 0.00 -2.27 0.00 0.00 64.05 59.67 1f2u n THR 760 Cb 0.47 -0.33 0.01 0.00 -2.10 0.00 0.00 70.33 68.38 1f2u n THR 760 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1f2u n GLU 761 N -0.34 -2.88 0.00 -0.78 -0.58 -0.89 -0.77 120.64 114.40 1f2u n GLU 761 Ca 0.36 0.45 0.00 0.00 -0.42 0.00 0.00 57.16 57.56 1f2u n GLU 761 Cb 1.25 -4.49 0.00 0.00 -0.57 0.00 0.00 31.44 27.63 1f2u n GLU 761 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1f2u n GLY 762 N -1.82 1.08 0.48 0.62 0.00 0.60 -4.80 105.19 101.34 1f2u n GLY 762 Ca -0.24 0.00 0.31 0.00 0.00 0.00 0.00 46.02 46.09 1f2u n GLY 762 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1f2u h LYS 763 N 0.68 0.18 -4.20 1.61 3.64 -1.19 -3.18 116.57 114.11 1f2u h LYS 763 Ca 0.00 -0.01 -0.61 0.00 -1.27 0.00 0.00 60.65 58.75 1f2u h LYS 763 Cb 0.00 -0.04 -0.39 0.00 -0.41 0.00 0.00 32.23 31.39 1f2u h LYS 763 CO 0.00 0.12 -0.76 0.71 -2.27 0.00 0.00 179.45 177.25 1f2u s TYR 764 N -5.24 2.56 0.45 1.91 2.02 -1.26 -4.61 117.35 113.17 1f2u s TYR 764 Ca -0.07 -2.09 0.13 0.00 -0.37 0.00 0.00 57.07 54.68 1f2u s TYR 764 Cb 0.26 -1.99 1.00 0.00 -0.40 0.00 0.00 41.96 40.82 1f2u s TYR 764 CO 0.81 -0.85 2.01 0.66 -1.57 0.00 0.00 175.55 176.61 1f2u h SER 765 N 7.90 0.06 -5.09 2.29 4.64 -1.44 -3.36 113.55 118.56 1f2u h SER 765 Ca -0.13 -0.01 -0.01 0.00 -0.47 0.00 0.00 61.79 61.18 1f2u h SER 765 Cb 1.04 -0.02 -0.09 0.00 -0.31 0.00 0.00 62.40 63.03 1f2u h SER 765 CO 0.46 0.20 0.06 -0.70 -0.87 0.00 0.00 176.83 175.97 1f2u s GLU 766 N -4.76 1.49 -0.17 4.77 2.12 -1.26 -4.82 118.70 116.07 1f2u s GLU 766 Ca -0.05 -0.93 0.00 0.00 0.36 0.00 0.00 54.97 54.36 1f2u s GLU 766 Cb 0.16 0.54 0.04 0.00 0.26 0.00 0.00 34.13 35.12 1f2u s GLU 766 CO 0.70 -0.64 -0.10 0.08 -0.54 0.00 0.00 175.26 174.76 1f2u s VAL 767 N -3.90 1.43 -0.19 3.70 1.01 -1.26 -1.24 120.40 119.95 1f2u s VAL 767 Ca 0.11 -0.74 -0.10 0.00 0.00 0.00 0.00 61.98 61.25 1f2u s VAL 767 Cb -0.02 -1.48 -0.05 0.00 0.00 0.00 0.00 36.38 34.83 1f2u s VAL 767 CO 0.01 0.25 0.13 -0.69 0.00 0.00 0.00 175.10 174.80 1f2u s VAL 768 N 1.51 5.42 -0.54 2.92 1.01 -0.03 -4.68 120.40 126.01 1f2u s VAL 768 Ca 0.01 0.20 -0.02 0.00 0.00 0.00 0.00 61.98 62.17 1f2u s VAL 768 Cb -0.15 -3.47 0.14 0.00 0.00 0.00 0.00 36.38 32.91 1f2u s VAL 768 CO -0.09 0.46 0.34 -0.69 0.00 0.00 0.00 175.10 175.12 1f2u s VAL 769 N 0.22 3.40 0.47 2.92 1.01 -1.26 -0.87 120.40 126.29 1f2u s VAL 769 Ca 0.09 -2.74 0.05 0.00 0.00 0.00 0.00 61.98 59.38 1f2u s VAL 769 Cb -0.11 -3.27 0.02 0.00 0.00 0.00 0.00 36.38 33.01 1f2u s VAL 769 CO -0.01 -0.81 0.65 -0.60 0.00 0.00 0.00 175.10 174.33 1f2u s ARG 770 N 0.27 2.74 0.07 2.72 3.52 -0.75 -4.79 118.95 122.74 1f2u s ARG 770 Ca 0.14 -1.03 0.05 0.00 -0.13 0.00 0.00 55.73 54.76 1f2u s ARG 770 Cb -0.22 -2.65 -0.04 0.00 -1.56 0.00 0.00 34.95 30.48 1f2u s ARG 770 CO -0.03 -0.43 -0.04 0.00 -0.81 0.00 0.00 175.30 173.99 1f2u s ALA 771 N -2.51 3.14 -0.04 6.12 0.00 -1.26 -2.62 121.76 124.60 1f2u s ALA 771 Ca 0.55 -1.12 0.20 0.00 0.00 0.00 0.00 51.96 51.59 1f2u s ALA 771 Cb -0.10 -1.11 0.36 0.00 0.00 0.00 0.00 23.12 22.27 1f2u s ALA 771 CO 0.35 0.66 1.14 0.39 0.00 0.00 0.00 175.76 178.31 1f2u n GLU 772 N 0.85 0.22 -2.20 0.00 -0.58 -1.07 -4.87 120.64 113.00 1f2u n GLU 772 Ca -0.13 -1.95 -0.01 0.00 -0.42 0.00 0.00 57.16 54.65 1f2u n GLU 772 Cb 0.52 -0.06 -0.01 0.00 -0.57 0.00 0.00 31.44 31.32 1f2u n GLU 772 CO 0.00 0.00 0.00 -1.91 -0.48 0.00 0.00 177.13 174.74 1f2u n GLU 773 N 0.23 -4.21 -1.98 3.49 4.07 -1.26 -4.38 120.64 116.60 1f2u n GLU 773 Ca -0.01 3.17 -0.18 0.00 -0.06 0.00 0.00 57.16 60.08 1f2u n GLU 773 Cb 1.02 -4.13 -0.04 0.00 -0.06 0.00 0.00 31.44 28.23 1f2u n GLU 773 CO 0.00 0.00 0.00 0.09 -0.06 0.00 0.00 177.13 177.16 1f2u n ASN 774 N 1.50 -5.00 -3.15 4.31 5.03 -1.26 -4.88 115.26 111.81 1f2u n ASN 774 Ca -0.10 0.24 0.06 0.00 0.87 0.00 0.00 54.58 55.65 1f2u n ASN 774 Cb 0.15 -4.33 -0.02 0.00 -1.02 0.00 0.00 39.78 34.57 1f2u n ASN 774 CO 0.00 0.00 0.00 -0.75 -1.83 0.00 0.00 177.26 174.68 1f2u s LYS 775 N -4.31 0.03 0.34 3.52 2.20 -1.26 -5.12 119.74 115.14 1f2u s LYS 775 Ca 0.00 0.06 -0.25 0.00 -0.36 0.00 0.00 55.97 55.42 1f2u s LYS 775 Cb 0.00 0.03 -0.10 0.00 -1.51 0.00 0.00 37.83 36.25 1f2u s LYS 775 CO 0.00 -0.03 0.94 0.08 -0.36 0.00 0.00 175.35 175.97 1f2u s VAL 776 N 2.92 4.27 -0.09 4.02 1.01 -1.26 -2.59 120.40 128.67 1f2u s VAL 776 Ca -0.09 1.72 0.03 0.00 0.00 0.00 0.00 61.98 63.64 1f2u s VAL 776 Cb -0.08 -3.91 -0.01 0.00 0.00 0.00 0.00 36.38 32.38 1f2u s VAL 776 CO -0.08 0.04 -0.20 -0.13 0.00 0.00 0.00 175.10 174.73 1f2u s ARG 777 N -2.32 2.90 -0.12 2.72 1.81 -1.08 -4.94 118.95 117.92 1f2u s ARG 777 Ca 0.53 -0.80 -0.01 0.00 -1.72 0.00 0.00 55.73 53.73 1f2u s ARG 777 Cb -0.16 -2.36 -0.02 0.00 -0.45 0.00 0.00 34.95 31.95 1f2u s ARG 777 CO 0.21 0.32 -0.10 -0.51 -0.68 0.00 0.00 175.30 174.55 1f2u s LEU 778 N 0.01 2.92 0.19 2.53 1.02 -1.26 -1.81 118.68 122.29 1f2u s LEU 778 Ca -0.07 -0.22 0.07 0.00 0.02 0.00 0.00 54.13 53.93 1f2u s LEU 778 Cb -0.15 -1.66 -0.04 0.00 0.02 0.00 0.00 46.19 44.35 1f2u s LEU 778 CO 0.05 0.21 -0.14 -0.36 0.02 0.00 0.00 176.35 176.13 1f2u s PHE 779 N 0.09 1.65 -0.04 0.29 0.40 -0.05 -3.86 117.98 116.46 1f2u s PHE 779 Ca -0.04 -0.58 0.06 0.00 -0.60 0.00 0.00 56.93 55.78 1f2u s PHE 779 Cb -0.14 -0.78 -0.02 0.00 0.51 0.00 0.00 43.02 42.58 1f2u s PHE 779 CO 0.04 0.31 -0.23 0.14 0.70 0.00 0.00 175.22 176.17 1f2u s VAL 780 N -2.82 2.27 -0.41 -0.44 -7.23 0.12 -0.85 120.40 111.05 1f2u s VAL 780 Ca 0.20 -1.01 -0.22 0.00 -1.81 0.00 0.00 61.98 59.14 1f2u s VAL 780 Cb -0.01 -1.82 0.02 0.00 0.56 0.00 0.00 36.38 35.12 1f2u s VAL 780 CO 0.06 0.58 0.70 -0.69 -0.31 0.00 0.00 175.10 175.43 1f2u s VAL 781 N -0.50 4.78 -0.07 1.32 1.01 -0.37 0.12 120.40 126.69 1f2u s VAL 781 Ca 0.06 0.43 0.05 0.00 0.00 0.00 0.00 61.98 62.53 1f2u s VAL 781 Cb -0.11 -4.20 -0.01 0.00 0.00 0.00 0.00 36.38 32.06 1f2u s VAL 781 CO 0.01 -0.53 -0.24 0.86 0.00 0.00 0.00 175.10 175.20 1f2u s TRP 782 N 2.95 2.51 -1.15 5.22 -0.00 0.41 -2.30 118.94 126.58 1f2u s TRP 782 Ca 0.26 -0.78 -0.27 0.00 -0.00 0.00 0.00 56.10 55.31 1f2u s TRP 782 Cb -0.14 -1.65 0.03 0.00 -0.00 0.00 0.00 33.47 31.72 1f2u s TRP 782 CO 0.19 -0.25 0.71 0.39 -0.00 0.00 0.00 176.95 177.98 1f2u n GLU 783 N 3.11 -0.63 -0.31 5.86 1.02 -1.26 -1.21 120.64 127.21 1f2u n GLU 783 Ca -0.18 0.26 0.00 0.00 -0.02 0.00 0.00 57.16 57.22 1f2u n GLU 783 Cb 0.52 -2.96 0.00 0.00 -0.02 0.00 0.00 31.44 28.99 1f2u n GLU 783 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1f2u n GLY 784 N -1.94 0.00 3.34 0.62 0.00 -1.26 -4.93 105.19 101.03 1f2u n GLY 784 Ca -0.12 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.60 1f2u n GLY 784 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1f2u s LYS 785 N -0.62 1.66 0.17 1.61 1.02 -0.35 -5.07 119.74 118.17 1f2u s LYS 785 Ca 0.00 -1.14 -0.31 0.00 0.02 0.00 0.00 55.97 54.54 1f2u s LYS 785 Cb 0.00 -1.90 -0.09 0.00 -0.52 0.00 0.00 37.83 35.32 1f2u s LYS 785 CO 0.00 0.48 1.40 -1.21 -0.92 0.00 0.00 175.35 175.11 1f2u s GLU 786 N -1.41 4.31 0.01 1.68 2.02 -1.26 -0.45 118.70 123.61 1f2u s GLU 786 Ca 0.12 2.15 0.05 0.00 0.02 0.00 0.00 54.97 57.31 1f2u s GLU 786 Cb -0.10 -3.19 -0.02 0.00 0.10 0.00 0.00 34.13 30.92 1f2u s GLU 786 CO 0.03 -0.41 -0.16 1.03 0.02 0.00 0.00 175.26 175.77 1f2u s ARG 787 N 0.52 1.19 0.84 1.61 1.81 0.33 -4.91 118.95 120.34 1f2u s ARG 787 Ca 0.62 -0.67 -0.11 0.00 -1.72 0.00 0.00 55.73 53.86 1f2u s ARG 787 Cb -0.39 -1.19 0.10 0.00 -0.45 0.00 0.00 34.95 33.02 1f2u s ARG 787 CO 0.35 0.31 1.11 -1.25 -0.68 0.00 0.00 175.30 175.14 1f2u s PRO 788 N -0.71 1.67 0.62 3.54 0.04 -1.26 0.12 135.00 139.02 1f2u s PRO 788 Ca 0.05 1.25 0.31 0.00 0.04 0.00 0.00 61.00 62.65 1f2u s PRO 788 Cb -0.07 -1.82 1.71 0.00 0.04 0.00 0.00 34.50 34.36 1f2u s PRO 788 CO 0.00 -2.08 2.05 -0.07 0.04 0.00 0.00 177.00 176.95 1f2u h LEU 789 N -1.45 0.00 -2.31 -3.56 3.38 -1.95 0.28 115.31 109.70 1f2u h LEU 789 Ca -0.44 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.52 1f2u h LEU 789 Cb 1.25 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.00 1f2u h LEU 789 CO 0.48 0.00 -0.02 0.71 0.09 0.00 0.00 178.44 179.71 1f2u h THR 790 N 0.00 0.10 -0.71 0.22 1.35 -1.94 -2.32 112.91 109.61 1f2u h THR 790 Ca 0.08 -0.25 0.05 0.00 -0.55 0.00 0.00 66.41 65.74 1f2u h THR 790 Cb 0.59 1.22 -0.04 0.00 -1.73 0.00 0.00 68.15 68.19 1f2u h THR 790 CO -0.00 0.02 0.47 0.15 -0.25 0.00 0.00 175.52 175.90 1f2u h PHE 791 N 0.00 0.79 -4.26 4.73 3.57 -1.27 -3.44 116.94 117.06 1f2u h PHE 791 Ca -0.00 0.02 -0.51 0.00 3.53 0.00 0.00 57.97 61.01 1f2u h PHE 791 Cb 0.22 -0.26 0.13 0.00 2.79 0.00 0.00 35.95 38.83 1f2u h PHE 791 CO 0.00 0.44 0.30 -0.51 -2.23 0.00 0.00 178.31 176.31 1f2u s LEU 792 N -9.72 2.85 0.59 0.59 1.43 -0.88 -5.07 118.68 108.47 1f2u s LEU 792 Ca -0.10 1.73 -0.02 0.00 -1.03 0.00 0.00 54.13 54.71 1f2u s LEU 792 Cb 0.19 -4.37 0.03 0.00 0.03 0.00 0.00 46.19 42.08 1f2u s LEU 792 CO 0.77 -2.16 0.85 -0.94 0.23 0.00 0.00 176.35 175.10 1f2u s SER 793 N -3.42 5.25 0.21 2.29 1.04 -1.26 -4.89 113.70 112.91 1f2u s SER 793 Ca 0.62 0.26 -0.10 0.00 0.48 0.00 0.00 55.95 57.20 1f2u s SER 793 Cb -0.17 -1.13 0.18 0.00 0.10 0.00 0.00 66.02 65.00 1f2u s SER 793 CO 0.56 -1.22 1.86 1.23 0.98 0.00 0.00 173.24 176.66 1f2u h GLY 794 N -0.12 1.03 1.68 7.32 0.00 -1.97 -0.72 103.07 110.29 1f2u h GLY 794 Ca -0.44 -0.35 -0.12 0.00 0.00 0.00 0.00 47.33 46.42 1f2u h GLY 794 CO 0.56 0.32 -0.42 -1.33 0.00 0.00 0.00 176.54 175.67 1f2u h GLY 795 N 0.91 0.39 1.71 4.60 0.00 -1.95 -2.55 103.07 106.18 1f2u h GLY 795 Ca 0.28 -0.38 -0.07 0.00 0.00 0.00 0.00 47.33 47.15 1f2u h GLY 795 CO -0.09 0.35 -0.20 0.83 0.00 0.00 0.00 176.54 177.42 1f2u h GLU 796 N 0.30 0.35 -0.18 4.80 5.08 -1.71 -2.04 114.58 121.19 1f2u h GLU 796 Ca 0.03 -0.11 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1f2u h GLU 796 Cb 0.86 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.07 1f2u h GLU 796 CO 0.07 0.54 0.05 0.00 -1.00 0.00 0.00 179.01 178.68 1f2u h ARG 797 N 0.32 0.28 -0.69 2.33 3.08 -0.77 -0.54 114.38 118.39 1f2u h ARG 797 Ca 0.06 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1f2u h ARG 797 Cb 0.54 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.52 1f2u h ARG 797 CO 0.04 0.40 0.45 0.82 -1.07 0.00 0.00 179.97 180.60 1f2u h ILE 798 N 0.11 1.18 -0.45 2.04 5.03 -1.23 0.30 117.51 124.49 1f2u h ILE 798 Ca 0.06 -0.36 -0.08 0.00 -0.12 0.00 0.00 64.86 64.36 1f2u h ILE 798 Cb 0.24 0.18 -0.02 0.00 -3.03 0.00 0.00 36.82 34.19 1f2u h ILE 798 CO -0.00 0.18 -0.03 0.00 -0.68 0.00 0.00 178.15 177.62 1f2u h ALA 799 N 1.55 0.61 0.00 1.87 0.00 -0.95 0.49 119.26 122.82 1f2u h ALA 799 Ca 0.25 -0.29 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 1f2u h ALA 799 Cb -0.09 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1f2u h ALA 799 CO -0.05 0.44 -0.34 1.25 0.00 0.00 0.00 179.25 180.54 1f2u h LEU 800 N 0.66 0.00 -0.16 0.00 5.85 -0.29 -0.38 115.31 120.99 1f2u h LEU 800 Ca 0.12 0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.71 1f2u h LEU 800 Cb 0.54 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.57 1f2u h LEU 800 CO 0.03 0.34 -0.43 1.23 -0.34 0.00 0.00 178.44 179.27 1f2u h GLY 801 N 1.03 0.62 1.13 3.75 0.00 -0.51 -1.82 103.07 107.28 1f2u h GLY 801 Ca -0.00 -0.79 -0.02 0.00 0.00 0.00 0.00 47.33 46.52 1f2u h GLY 801 CO 0.04 0.71 0.43 1.41 0.00 0.00 0.00 176.54 179.13 1f2u h LEU 802 N 0.21 1.02 -0.51 3.11 -0.00 -0.51 -1.47 115.31 117.16 1f2u h LEU 802 Ca -0.01 -0.09 -0.01 0.00 -0.00 0.00 0.00 57.88 57.77 1f2u h LEU 802 Cb 1.05 -0.26 -0.02 0.00 -0.00 0.00 0.00 40.66 41.42 1f2u h LEU 802 CO 0.09 0.83 0.29 0.00 -0.00 0.00 0.00 178.44 179.66 1f2u h ALA 803 N 1.33 0.65 -0.45 1.53 0.00 -0.92 -0.75 119.26 120.66 1f2u h ALA 803 Ca 0.29 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 55.06 1f2u h ALA 803 Cb 0.05 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1f2u h ALA 803 CO -0.04 0.16 0.06 0.74 0.00 0.00 0.00 179.25 180.17 1f2u h PHE 804 N 0.68 0.80 -0.36 0.00 0.04 -1.06 -0.30 116.94 116.74 1f2u h PHE 804 Ca 0.18 -0.12 0.01 0.00 2.80 0.00 0.00 57.97 60.85 1f2u h PHE 804 Cb 0.02 -0.22 -0.02 0.00 2.20 0.00 0.00 35.95 37.93 1f2u h PHE 804 CO -0.02 0.76 0.22 0.00 -0.60 0.00 0.00 178.31 178.67 1f2u h ARG 805 N 0.61 0.43 -0.39 1.51 -0.00 -1.01 0.20 114.38 115.73 1f2u h ARG 805 Ca 0.13 -0.03 -0.09 0.00 -0.50 0.00 0.00 59.98 59.50 1f2u h ARG 805 Cb 0.40 -0.10 -0.01 0.00 0.00 0.00 0.00 29.97 30.26 1f2u h ARG 805 CO 0.01 0.28 -0.09 -0.07 0.00 0.00 0.00 179.97 180.11 1f2u h LEU 806 N 0.44 0.76 -0.46 3.04 3.38 -1.07 -0.51 115.31 120.90 1f2u h LEU 806 Ca 0.14 -0.36 0.04 0.00 0.09 0.00 0.00 57.88 57.79 1f2u h LEU 806 Cb -0.01 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.50 1f2u h LEU 806 CO -0.06 0.94 0.22 0.00 0.09 0.00 0.00 178.44 179.63 1f2u h ALA 807 N 0.84 0.57 0.63 1.53 0.00 -0.74 0.23 119.26 122.32 1f2u h ALA 807 Ca 0.10 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 1f2u h ALA 807 Cb 0.61 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1f2u h ALA 807 CO 0.04 -0.14 -0.48 1.98 0.00 0.00 0.00 179.25 180.65 1f2u h MET 808 N 0.44 -1.03 -0.92 0.00 1.85 -0.41 0.11 114.93 114.97 1f2u h MET 808 Ca 0.20 0.07 0.12 0.00 -0.61 0.00 0.00 59.70 59.48 1f2u h MET 808 Cb 0.12 0.23 -0.07 0.00 0.43 0.00 0.00 31.60 32.31 1f2u h MET 808 CO -0.15 -0.68 0.59 0.77 -0.40 0.00 0.00 176.91 177.04 1f2u h SER 809 N -1.06 0.79 0.30 1.39 0.02 -0.88 -0.80 113.55 113.30 1f2u h SER 809 Ca -0.08 0.03 -0.01 0.00 -0.84 0.00 0.00 61.79 60.89 1f2u h SER 809 Cb 0.88 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.30 1f2u h SER 809 CO 0.03 0.43 -0.15 -0.07 -1.14 0.00 0.00 176.83 175.93 1f2u h LEU 810 N 0.85 -0.34 -1.41 5.07 3.38 -0.08 0.18 115.31 122.96 1f2u h LEU 810 Ca 0.45 -0.09 0.14 0.00 0.09 0.00 0.00 57.88 58.47 1f2u h LEU 810 Cb 0.53 0.09 -0.06 0.00 0.09 0.00 0.00 40.66 41.31 1f2u h LEU 810 CO -0.21 -0.12 0.54 0.22 0.09 0.00 0.00 178.44 178.96 1f2u h TYR 811 N -0.56 0.68 -0.66 1.13 3.20 -0.21 -0.10 116.97 120.46 1f2u h TYR 811 Ca -0.04 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.85 1f2u h TYR 811 Cb 0.41 -0.22 0.00 0.00 1.54 0.00 0.00 36.73 38.46 1f2u h TYR 811 CO -0.02 0.26 0.00 1.28 -1.64 0.00 0.00 178.16 178.05 1f2u n LEU 812 N -4.52 3.64 0.30 2.82 4.77 -0.36 -4.56 117.00 119.09 1f2u n LEU 812 Ca 0.16 -1.80 0.13 0.00 -0.03 0.00 0.00 56.01 54.46 1f2u n LEU 812 Cb 0.47 -0.44 0.62 0.00 -2.33 0.00 0.00 43.42 41.75 1f2u n LEU 812 CO 0.31 0.90 1.11 0.00 -1.33 0.00 0.00 177.39 178.38 1f2u h ALA 813 N 4.28 1.59 0.05 -1.18 0.00 0.13 -1.04 119.26 123.10 1f2u h ALA 813 Ca 0.00 -0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.61 1f2u h ALA 813 Cb 0.92 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 1f2u h ALA 813 CO 0.00 -0.55 -1.66 0.41 0.00 0.00 0.00 179.25 177.45 1f2u n GLY 814 N -1.32 -0.70 0.08 0.00 0.00 -1.26 -3.41 105.19 98.58 1f2u n GLY 814 Ca -0.00 -0.06 -0.11 0.00 0.00 0.00 0.00 46.02 45.85 1f2u n GLY 814 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1f2u h GLU 815 N -0.55 0.10 0.00 1.61 5.08 -1.78 -3.41 114.58 115.62 1f2u h GLU 815 Ca -0.41 -0.16 -0.16 0.00 -1.00 0.00 0.00 59.36 57.63 1f2u h GLU 815 Cb 1.63 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.92 1f2u h GLU 815 CO -0.10 0.97 -1.35 -0.89 -1.00 0.00 0.00 179.01 176.63 1f2u n ILE 816 N -3.35 1.25 -0.87 3.13 5.41 -0.44 -5.03 119.36 119.46 1f2u n ILE 816 Ca -0.08 -0.01 0.00 0.00 1.00 0.00 0.00 62.75 63.66 1f2u n ILE 816 Cb 1.00 -1.95 0.00 0.00 -0.71 0.00 0.00 39.64 37.98 1f2u n ILE 816 CO 0.00 0.00 0.00 -1.20 0.00 0.00 0.00 176.55 175.35 1f2u n SER 817 N -4.02 -2.68 -3.90 4.38 7.64 -1.13 -4.98 113.62 108.92 1f2u n SER 817 Ca -0.23 0.00 -0.14 0.00 1.01 0.00 0.00 58.87 59.50 1f2u n SER 817 Cb 0.56 -1.94 -0.15 0.00 -1.01 0.00 0.00 64.21 61.68 1f2u n SER 817 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1f2u s LEU 818 N 0.00 1.87 -0.02 -3.43 2.96 -1.26 -1.99 118.68 116.82 1f2u s LEU 818 Ca 0.00 -0.04 0.01 0.00 -0.22 0.00 0.00 54.13 53.88 1f2u s LEU 818 Cb 0.00 -0.15 0.01 0.00 0.50 0.00 0.00 46.19 46.55 1f2u s LEU 818 CO 0.00 0.01 -0.03 -0.22 -1.32 0.00 0.00 176.35 174.79 1f2u s LEU 819 N 0.11 1.55 -0.21 -0.68 2.96 -0.77 -5.01 118.68 116.62 1f2u s LEU 819 Ca -0.01 -0.07 0.01 0.00 -0.22 0.00 0.00 54.13 53.84 1f2u s LEU 819 Cb -0.03 -0.27 0.05 0.00 0.50 0.00 0.00 46.19 46.44 1f2u s LEU 819 CO -0.00 -0.03 -0.09 -0.63 -1.32 0.00 0.00 176.35 174.28 1f2u s ILE 820 N 0.53 1.67 -0.13 6.68 1.01 -1.26 -1.33 121.20 128.37 1f2u s ILE 820 Ca -0.06 -1.13 -0.00 0.00 0.00 0.00 0.00 60.65 59.46 1f2u s ILE 820 Cb -0.09 -1.80 -0.01 0.00 0.01 0.00 0.00 42.46 40.57 1f2u s ILE 820 CO -0.01 0.08 -0.13 -0.76 0.00 0.00 0.00 174.94 174.12 1f2u s LEU 821 N 1.36 2.71 -0.36 2.97 1.43 -0.38 -4.99 118.68 121.43 1f2u s LEU 821 Ca -0.03 -0.33 -0.06 0.00 -1.03 0.00 0.00 54.13 52.68 1f2u s LEU 821 Cb -0.17 -1.61 0.06 0.00 0.03 0.00 0.00 46.19 44.50 1f2u s LEU 821 CO -0.07 0.16 0.13 -0.62 0.23 0.00 0.00 176.35 176.18 1f2u s ASP 822 N 0.38 5.30 -0.36 2.29 -1.08 -1.26 -1.62 116.67 120.32 1f2u s ASP 822 Ca -0.11 -1.39 -0.07 0.00 -0.52 0.00 0.00 52.55 50.47 1f2u s ASP 822 Cb -0.16 -1.86 0.01 0.00 -1.46 0.00 0.00 42.92 39.45 1f2u s ASP 822 CO 0.05 -0.40 0.26 -0.62 0.52 0.00 0.00 175.17 174.99 1f2u n GLU 823 N 4.76 -3.03 0.01 4.34 -0.58 -0.14 -4.97 120.64 121.04 1f2u n GLU 823 Ca -0.10 2.51 0.12 0.00 -0.42 0.00 0.00 57.16 59.27 1f2u n GLU 823 Cb 0.43 -5.51 0.33 0.00 -0.57 0.00 0.00 31.44 26.12 1f2u n GLU 823 CO 0.00 0.00 0.00 -0.35 -0.48 0.00 0.00 177.13 176.30 1f2u n PRO 824 N 0.27 0.05 0.00 3.49 -0.04 -1.26 -4.38 135.00 133.14 1f2u n PRO 824 Ca 0.05 0.02 0.12 0.00 -0.04 0.00 0.00 63.50 63.66 1f2u n PRO 824 Cb 0.20 -1.54 0.29 0.00 -0.04 0.00 0.00 33.50 32.41 1f2u n PRO 824 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1f2u n THR 825 N -1.62 0.00 -1.67 0.52 -2.24 -1.26 -4.93 114.28 103.09 1f2u n THR 825 Ca 0.05 -0.14 -0.41 0.00 -2.27 0.00 0.00 64.05 61.29 1f2u n THR 825 Cb 0.35 0.57 0.02 0.00 -2.10 0.00 0.00 70.33 69.17 1f2u n THR 825 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 1f2u n PRO 826 N -0.60 1.63 0.00 -0.78 -0.04 -1.26 -1.86 135.00 132.08 1f2u n PRO 826 Ca 0.11 0.59 0.00 0.00 -0.04 0.00 0.00 63.50 64.16 1f2u n PRO 826 Cb 0.37 -2.26 0.00 0.00 -0.04 0.00 0.00 33.50 31.57 1f2u n PRO 826 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1f2u n TYR 827 N -0.49 0.00 -2.71 0.54 4.01 -1.26 -4.97 117.16 112.28 1f2u n TYR 827 Ca 0.08 0.00 -0.42 0.00 -0.16 0.00 0.00 57.90 57.40 1f2u n TYR 827 Cb 0.40 -0.38 -0.03 0.00 -0.31 0.00 0.00 39.34 39.03 1f2u n TYR 827 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 1f2u s LEU 828 N 0.00 4.38 0.00 7.72 1.43 -0.78 -4.43 118.68 127.01 1f2u s LEU 828 Ca 0.00 1.67 -0.17 0.00 -1.03 0.00 0.00 54.13 54.60 1f2u s LEU 828 Cb 0.00 -3.57 0.24 0.00 0.03 0.00 0.00 46.19 42.89 1f2u s LEU 828 CO 0.00 -0.24 1.25 -0.90 0.23 0.00 0.00 176.35 176.69 1f2u n ASP 829 N 3.79 -0.43 -0.28 2.29 5.68 -1.26 -4.74 116.55 121.59 1f2u n ASP 829 Ca 0.06 -1.40 0.09 0.00 -0.50 0.00 0.00 54.79 53.04 1f2u n ASP 829 Cb 0.51 -1.00 0.32 0.00 -1.14 0.00 0.00 41.12 39.81 1f2u n ASP 829 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 1f2u h GLU 830 N 0.00 0.81 -0.15 0.11 5.08 -1.99 -2.07 114.58 116.36 1f2u h GLU 830 Ca -0.42 -0.05 -0.13 0.00 -1.00 0.00 0.00 59.36 57.76 1f2u h GLU 830 Cb 1.18 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.25 1f2u h GLU 830 CO 0.29 0.53 -0.42 1.49 -1.00 0.00 0.00 179.01 179.91 1f2u h GLU 831 N 0.83 0.55 0.00 2.33 4.57 -2.00 -2.61 114.58 118.26 1f2u h GLU 831 Ca 0.43 -0.39 -0.04 0.00 -1.18 0.00 0.00 59.36 58.19 1f2u h GLU 831 Cb 0.51 0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 29.16 1f2u h GLU 831 CO -0.19 1.01 -0.17 -0.09 -1.18 0.00 0.00 179.01 178.39 1f2u h ARG 832 N 0.19 0.00 -0.01 1.92 9.65 -1.87 -1.07 114.38 123.19 1f2u h ARG 832 Ca -0.01 0.00 -0.21 0.00 -1.10 0.00 0.00 59.98 58.66 1f2u h ARG 832 Cb 1.03 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 29.61 1f2u h ARG 832 CO 0.09 0.17 -0.88 -0.09 2.80 0.00 0.00 179.97 182.05 1f2u h ARG 833 N 0.00 0.36 -0.07 0.20 2.43 -1.34 -0.30 114.38 115.65 1f2u h ARG 833 Ca -0.00 -0.37 -0.20 0.00 -0.81 0.00 0.00 59.98 58.60 1f2u h ARG 833 Cb 0.60 0.10 -0.00 0.00 -0.42 0.00 0.00 29.97 30.25 1f2u h ARG 833 CO 0.02 1.04 -0.78 0.00 -1.51 0.00 0.00 179.97 178.75 1f2u h ARG 834 N 0.21 0.46 -0.58 0.20 3.08 -1.05 -2.74 114.38 113.96 1f2u h ARG 834 Ca -0.06 -0.39 -0.08 0.00 0.07 0.00 0.00 59.98 59.51 1f2u h ARG 834 Cb 1.50 0.09 -0.02 0.00 0.08 0.00 0.00 29.97 31.62 1f2u h ARG 834 CO 0.15 1.03 0.04 -0.22 -1.07 0.00 0.00 179.97 179.90 1f2u h LYS 835 N 0.30 1.00 -0.68 0.04 1.63 -1.11 -2.63 116.57 115.13 1f2u h LYS 835 Ca -0.04 -0.30 0.11 0.00 -0.85 0.00 0.00 60.65 59.56 1f2u h LYS 835 Cb 1.37 -0.10 -0.08 0.00 -0.60 0.00 0.00 32.23 32.82 1f2u h LYS 835 CO 0.14 0.98 0.28 1.25 -3.45 0.00 0.00 179.45 178.64 1f2u h LEU 836 N 0.90 0.29 -1.22 5.20 5.85 -0.88 0.11 115.31 125.56 1f2u h LEU 836 Ca 0.17 0.08 0.06 0.00 0.84 0.00 0.00 57.88 59.04 1f2u h LEU 836 Cb 0.50 0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.53 1f2u h LEU 836 CO 0.02 0.15 0.55 0.40 -0.34 0.00 0.00 178.44 179.23 1f2u h ILE 837 N 0.46 1.05 -0.40 4.05 2.04 -1.18 0.20 117.51 123.75 1f2u h ILE 837 Ca 0.35 -0.32 -0.12 0.00 1.00 0.00 0.00 64.86 65.76 1f2u h ILE 837 Cb 0.45 0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 36.55 1f2u h ILE 837 CO -0.33 0.17 -0.25 0.74 0.00 0.00 0.00 178.15 178.48 1f2u h THR 838 N 0.94 1.27 0.00 -0.27 2.02 -0.64 -2.16 112.91 114.08 1f2u h THR 838 Ca 0.36 -1.39 0.00 0.00 0.77 0.00 0.00 66.41 66.15 1f2u h THR 838 Cb 0.22 1.24 0.00 0.00 -1.74 0.00 0.00 68.15 67.87 1f2u h THR 838 CO -0.13 0.47 0.00 0.40 0.37 0.00 0.00 175.52 176.62 1f2u h ILE 839 N 0.70 0.00 0.00 3.11 2.04 0.35 -1.61 117.51 122.10 1f2u h ILE 839 Ca 0.09 -0.46 -0.00 0.00 1.00 0.00 0.00 64.86 65.49 1f2u h ILE 839 Cb 0.79 1.41 0.00 0.00 -0.74 0.00 0.00 36.82 38.28 1f2u h ILE 839 CO 0.07 0.00 -0.00 0.24 0.00 0.00 0.00 178.15 178.45 1f2u h MET 840 N 0.00 -0.00 0.00 2.37 2.86 -0.40 -0.49 114.93 119.27 1f2u h MET 840 Ca 0.00 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1f2u h MET 840 Cb 0.48 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.15 1f2u h MET 840 CO 0.00 0.91 -0.00 1.49 1.06 0.00 0.00 176.91 180.36 1f2u h GLU 841 N -0.93 0.00 0.01 1.72 4.57 -1.29 -1.32 114.58 117.34 1f2u h GLU 841 Ca -0.00 0.00 -0.38 0.00 -1.18 0.00 0.00 59.36 57.80 1f2u h GLU 841 Cb 0.91 0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 29.43 1f2u h GLU 841 CO 0.00 0.00 -2.42 0.54 -1.18 0.00 0.00 179.01 175.95 1f2u n ARG 842 N -3.10 0.66 -0.02 1.92 1.74 -0.62 -4.61 116.66 112.63 1f2u n ARG 842 Ca -0.01 0.14 -0.04 0.00 -0.77 0.00 0.00 57.85 57.16 1f2u n ARG 842 Cb 0.18 -1.54 -0.02 0.00 -1.02 0.00 0.00 32.46 30.06 1f2u n ARG 842 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1f2u n TYR 843 N -3.20 0.00 0.03 -1.55 4.02 -0.21 -4.61 117.16 111.62 1f2u n TYR 843 Ca -0.43 0.00 0.11 0.00 -0.01 0.00 0.00 57.90 57.57 1f2u n TYR 843 Cb 1.02 -0.19 0.55 0.00 -0.02 0.00 0.00 39.34 40.70 1f2u n TYR 843 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 176.86 175.78 1f2u h LEU 844 N -0.08 0.24 -0.42 7.72 3.38 -1.18 0.21 115.31 125.18 1f2u h LEU 844 Ca -0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.85 1f2u h LEU 844 Cb 1.14 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.84 1f2u h LEU 844 CO -0.04 0.15 0.00 0.29 0.09 0.00 0.00 178.44 178.93 1f2u n LYS 845 N -4.47 0.13 0.00 1.13 5.02 -0.54 -2.48 118.16 116.95 1f2u n LYS 845 Ca 0.06 0.35 0.14 0.00 -2.02 0.00 0.00 58.31 56.83 1f2u n LYS 845 Cb 0.29 -1.74 0.63 0.00 -0.02 0.00 0.00 35.03 34.19 1f2u n LYS 845 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1f2u n LYS 846 N -1.98 0.22 -3.30 1.97 4.76 0.75 -4.78 118.16 115.81 1f2u n LYS 846 Ca 0.03 -0.03 -0.38 0.00 -2.87 0.00 0.00 58.31 55.05 1f2u n LYS 846 Cb 0.22 -1.50 -0.06 0.00 -1.84 0.00 0.00 35.03 31.85 1f2u n LYS 846 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1f2u s ILE 847 N -2.80 5.16 0.30 -0.18 1.01 -1.04 -4.99 121.20 118.66 1f2u s ILE 847 Ca 0.20 0.92 0.04 0.00 0.00 0.00 0.00 60.65 61.82 1f2u s ILE 847 Cb 0.19 -3.82 0.35 0.00 0.01 0.00 0.00 42.46 39.20 1f2u s ILE 847 CO 0.52 0.26 1.61 -0.65 0.00 0.00 0.00 174.94 176.68 1f2u h PRO 848 N 7.10 0.11 -3.11 2.79 0.11 -1.85 -3.40 132.00 133.75 1f2u h PRO 848 Ca -0.37 -0.01 -0.21 0.00 0.11 0.00 0.00 66.00 65.52 1f2u h PRO 848 Cb 1.17 -0.03 -0.30 0.00 0.11 0.00 0.00 31.00 31.95 1f2u h PRO 848 CO 0.75 0.07 -0.52 -1.14 -0.21 0.00 0.00 178.00 176.95 1f2u s GLN 849 N -5.91 0.18 -0.05 1.05 0.74 -0.84 -5.06 119.66 109.76 1f2u s GLN 849 Ca -0.12 0.46 0.01 0.00 0.05 0.00 0.00 55.36 55.76 1f2u s GLN 849 Cb 0.28 -0.12 0.02 0.00 1.10 0.00 0.00 33.01 34.29 1f2u s GLN 849 CO 0.77 -0.15 -0.05 0.08 -0.55 0.00 0.00 175.29 175.39 1f2u s VAL 850 N 1.13 0.63 -0.18 1.34 1.01 -1.26 -1.85 120.40 121.21 1f2u s VAL 850 Ca -0.08 -0.16 -0.02 0.00 0.00 0.00 0.00 61.98 61.72 1f2u s VAL 850 Cb -0.10 -0.65 -0.00 0.00 0.00 0.00 0.00 36.38 35.63 1f2u s VAL 850 CO -0.07 0.25 -0.11 -0.63 0.00 0.00 0.00 175.10 174.55 1f2u s ILE 851 N 1.00 2.97 -0.04 2.22 1.01 -0.44 -5.00 121.20 122.93 1f2u s ILE 851 Ca -0.10 -0.65 0.05 0.00 0.00 0.00 0.00 60.65 59.96 1f2u s ILE 851 Cb -0.14 -2.30 -0.01 0.00 0.01 0.00 0.00 42.46 40.02 1f2u s ILE 851 CO -0.00 0.48 -0.20 -0.22 0.00 0.00 0.00 174.94 175.00 1f2u s LEU 852 N 1.07 1.99 -0.06 2.97 2.96 -1.26 -1.24 118.68 125.10 1f2u s LEU 852 Ca -0.00 -0.39 0.04 0.00 -0.22 0.00 0.00 54.13 53.56 1f2u s LEU 852 Cb -0.15 -1.09 -0.00 0.00 0.50 0.00 0.00 46.19 45.45 1f2u s LEU 852 CO -0.02 0.21 -0.19 -0.69 -1.32 0.00 0.00 176.35 174.33 1f2u s VAL 853 N -0.18 1.61 -0.02 1.68 1.01 -0.64 -4.99 120.40 118.87 1f2u s VAL 853 Ca 0.00 -0.80 -0.28 0.00 0.00 0.00 0.00 61.98 60.90 1f2u s VAL 853 Cb -0.11 -1.39 0.10 0.00 0.00 0.00 0.00 36.38 34.98 1f2u s VAL 853 CO 0.02 0.46 0.82 -0.55 0.00 0.00 0.00 175.10 175.84 1f2u s SER 854 N 0.16 -0.46 0.01 3.32 0.15 -1.26 -0.96 113.70 114.66 1f2u s SER 854 Ca -0.08 0.23 0.23 0.00 0.70 0.00 0.00 55.95 57.03 1f2u s SER 854 Cb -0.14 0.44 0.16 0.00 -1.71 0.00 0.00 66.02 64.77 1f2u s SER 854 CO 0.04 -0.62 1.16 0.00 1.20 0.00 0.00 173.24 175.02 1f2u n HIS 855 N 0.18 0.07 -2.67 3.44 1.44 -1.26 -4.84 115.22 111.57 1f2u n HIS 855 Ca -0.13 0.02 -0.42 0.00 -2.01 0.00 0.00 57.72 55.18 1f2u n HIS 855 Cb 0.61 -0.22 -0.03 0.00 0.12 0.00 0.00 29.99 30.46 1f2u n HIS 855 CO 0.00 0.00 0.00 0.34 -2.81 0.00 0.00 176.34 173.87 1f2u s ASP 856 N -3.23 6.17 0.27 4.39 -1.08 -1.26 -4.90 116.67 117.03 1f2u s ASP 856 Ca 0.08 -0.64 -0.01 0.00 -0.52 0.00 0.00 52.55 51.46 1f2u s ASP 856 Cb 0.16 -2.50 0.61 0.00 -1.46 0.00 0.00 42.92 39.73 1f2u s ASP 856 CO 0.78 -1.68 1.67 -0.33 0.52 0.00 0.00 175.17 176.13 1f2u h GLU 857 N 9.84 0.25 -1.80 4.34 4.39 -2.04 -1.33 114.58 128.22 1f2u h GLU 857 Ca -0.28 -0.01 0.52 0.00 0.34 0.00 0.00 59.36 59.93 1f2u h GLU 857 Cb 1.06 -0.06 -0.07 0.00 -0.10 0.00 0.00 28.75 29.58 1f2u h GLU 857 CO 1.24 0.16 1.31 1.49 -1.16 0.00 0.00 179.01 182.06 1f2u h GLU 858 N 0.26 0.00 0.00 2.33 4.81 -2.01 0.42 114.58 120.38 1f2u h GLU 858 Ca 0.50 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.73 1f2u h GLU 858 Cb 0.94 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.32 1f2u h GLU 858 CO -0.59 0.00 0.00 -0.07 -0.73 0.00 0.00 179.01 177.62 1f2u h LEU 859 N 0.00 0.00 -2.03 1.64 4.07 -1.65 -3.19 115.31 114.15 1f2u h LEU 859 Ca 0.86 0.00 0.12 0.00 0.08 0.00 0.00 57.88 58.94 1f2u h LEU 859 Cb 3.47 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 45.20 1f2u h LEU 859 CO -0.01 0.00 0.32 0.50 -1.08 0.00 0.00 178.44 178.17 1f2u h LYS 860 N 0.00 0.00 0.04 1.13 3.64 -0.35 -2.77 116.57 118.26 1f2u h LYS 860 Ca 0.00 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1f2u h LYS 860 Cb 0.47 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.29 1f2u h LYS 860 CO 0.00 0.00 -0.02 -0.44 -2.27 0.00 0.00 179.45 176.72 1f2u h ASP 861 N 0.00 -0.04 -0.28 4.20 3.32 -1.76 -2.85 116.42 119.00 1f2u h ASP 861 Ca 0.20 -0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.20 1f2u h ASP 861 Cb 0.84 0.01 -0.02 0.00 0.22 0.00 0.00 39.33 40.38 1f2u h ASP 861 CO -0.00 -0.01 0.04 0.00 -1.72 0.00 0.00 179.24 177.54 1f2u n ALA 862 N -2.12 3.23 -2.89 3.45 0.00 -1.05 -4.90 120.51 116.23 1f2u n ALA 862 Ca -0.07 -0.92 -0.33 0.00 0.00 0.00 0.00 53.44 52.11 1f2u n ALA 862 Cb 0.06 -1.08 -0.05 0.00 0.00 0.00 0.00 19.45 18.38 1f2u n ALA 862 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1f2u s ALA 863 N -1.76 3.91 -0.02 0.00 0.00 -1.08 -4.73 121.76 118.09 1f2u s ALA 863 Ca 0.25 -0.78 -0.01 0.00 0.00 0.00 0.00 51.96 51.42 1f2u s ALA 863 Cb 0.19 -1.84 -0.26 0.00 0.00 0.00 0.00 23.12 21.21 1f2u s ALA 863 CO 0.07 0.74 0.78 -0.44 0.00 0.00 0.00 175.76 176.91 1f2u h ASP 864 N 3.85 0.32 -3.91 0.00 3.32 -1.90 -3.46 116.42 114.62 1f2u h ASP 864 Ca -0.49 -0.49 -0.35 0.00 0.02 0.00 0.00 57.03 55.72 1f2u h ASP 864 Cb 1.19 -0.10 -0.29 0.00 0.22 0.00 0.00 39.33 40.34 1f2u h ASP 864 CO 0.68 1.42 -0.76 -1.00 -1.72 0.00 0.00 179.24 177.86 1f2u s HIS 865 N -2.61 0.58 -0.04 4.55 3.76 -1.26 -4.91 115.29 115.36 1f2u s HIS 865 Ca -0.10 -0.11 0.05 0.00 -0.15 0.00 0.00 55.06 54.75 1f2u s HIS 865 Cb 0.07 -0.38 -0.01 0.00 1.11 0.00 0.00 32.58 33.37 1f2u s HIS 865 CO 0.84 -0.02 -0.19 0.08 -0.85 0.00 0.00 174.74 174.59 1f2u s VAL 866 N -0.08 1.56 -0.02 -0.90 1.01 -1.26 -4.87 120.40 115.84 1f2u s VAL 866 Ca 0.02 -0.80 0.02 0.00 0.00 0.00 0.00 61.98 61.21 1f2u s VAL 866 Cb -0.03 -1.32 0.01 0.00 0.00 0.00 0.00 36.38 35.03 1f2u s VAL 866 CO -0.00 0.44 -0.06 -0.63 0.00 0.00 0.00 175.10 174.85 1f2u s ILE 867 N -0.12 0.58 -0.14 2.22 1.01 -1.26 -0.17 121.20 123.32 1f2u s ILE 867 Ca -0.01 -0.24 -0.06 0.00 0.00 0.00 0.00 60.65 60.34 1f2u s ILE 867 Cb -0.11 -0.54 -0.04 0.00 0.01 0.00 0.00 42.46 41.78 1f2u s ILE 867 CO 0.02 0.20 0.07 -0.13 0.00 0.00 0.00 174.94 175.09 1f2u s ARG 868 N 0.33 3.60 -0.06 2.79 0.52 0.24 -4.93 118.95 121.44 1f2u s ARG 868 Ca -0.04 -0.30 0.04 0.00 -0.52 0.00 0.00 55.73 54.91 1f2u s ARG 868 Cb -0.09 -3.11 -0.00 0.00 0.52 0.00 0.00 34.95 32.27 1f2u s ARG 868 CO 0.00 0.51 -0.19 -1.50 0.02 0.00 0.00 175.30 174.14 1f2u s ILE 869 N -0.30 1.59 0.13 1.52 2.07 -1.26 -0.07 121.20 124.87 1f2u s ILE 869 Ca 0.09 -0.79 -0.05 0.00 -1.41 0.00 0.00 60.65 58.49 1f2u s ILE 869 Cb -0.12 -1.37 -0.02 0.00 0.13 0.00 0.00 42.46 41.08 1f2u s ILE 869 CO 0.02 0.45 0.15 -0.94 -1.91 0.00 0.00 174.94 172.71 1f2u s SER 870 N 0.14 0.21 -0.46 4.50 1.04 -0.32 -4.96 113.70 113.84 1f2u s SER 870 Ca -0.08 -0.98 -0.16 0.00 0.48 0.00 0.00 55.95 55.22 1f2u s SER 870 Cb -0.14 0.34 0.06 0.00 0.10 0.00 0.00 66.02 66.39 1f2u s SER 870 CO 0.04 -0.77 0.41 -0.22 0.98 0.00 0.00 173.24 173.67 1f2u s LEU 871 N -2.97 5.44 -0.63 2.42 2.96 -1.26 0.27 118.68 124.91 1f2u s LEU 871 Ca 0.16 -1.18 -0.02 0.00 -0.22 0.00 0.00 54.13 52.87 1f2u s LEU 871 Cb 0.06 -2.22 0.16 0.00 0.50 0.00 0.00 46.19 44.69 1f2u s LEU 871 CO -0.02 -0.64 0.43 -0.70 -1.32 0.00 0.00 176.35 174.10 1f2u s GLU 872 N 1.77 2.53 -0.17 1.98 2.12 -0.56 -4.81 118.70 121.57 1f2u s GLU 872 Ca 0.06 -2.58 -0.01 0.00 0.36 0.00 0.00 54.97 52.80 1f2u s GLU 872 Cb -0.23 -3.70 -0.01 0.00 0.26 0.00 0.00 34.13 30.46 1f2u s GLU 872 CO 0.08 -1.17 0.14 0.09 -0.54 0.00 0.00 175.26 173.86 1f2u n ASN 873 N 3.39 -2.59 0.00 -1.70 4.13 -1.26 -4.00 115.26 113.23 1f2u n ASN 873 Ca 0.08 -0.11 0.00 0.00 1.68 0.00 0.00 54.58 56.23 1f2u n ASN 873 Cb 0.37 -1.22 0.00 0.00 -1.54 0.00 0.00 39.78 37.39 1f2u n ASN 873 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1f2u n GLY 874 N -1.38 1.96 3.10 7.41 0.00 -1.26 -4.97 105.19 110.05 1f2u n GLY 874 Ca -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.84 1f2u n GLY 874 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1f2u s SER 875 N -3.36 1.25 0.19 1.61 0.01 -1.26 -5.14 113.70 107.00 1f2u s SER 875 Ca 0.00 -0.51 -0.30 0.00 1.31 0.00 0.00 55.95 56.45 1f2u s SER 875 Cb 0.00 -0.03 -0.08 0.00 0.21 0.00 0.00 66.02 66.12 1f2u s SER 875 CO 0.00 -0.09 1.27 -0.44 0.41 0.00 0.00 173.24 174.39 1f2u s SER 876 N -1.40 6.97 -0.09 2.44 0.01 -1.26 -1.50 113.70 118.87 1f2u s SER 876 Ca -0.04 2.33 0.04 0.00 1.31 0.00 0.00 55.95 59.59 1f2u s SER 876 Cb -0.09 -2.61 -0.01 0.00 0.21 0.00 0.00 66.02 63.53 1f2u s SER 876 CO 0.01 -0.47 -0.22 -0.75 0.41 0.00 0.00 173.24 172.22 1f2u s LYS 877 N -0.10 2.89 -0.13 12.44 2.20 0.14 -4.88 119.74 132.29 1f2u s LYS 877 Ca 0.55 -0.84 -0.01 0.00 -0.36 0.00 0.00 55.97 55.31 1f2u s LYS 877 Cb -0.35 -2.31 -0.02 0.00 -1.51 0.00 0.00 37.83 33.64 1f2u s LYS 877 CO 0.37 0.29 -0.12 0.08 -0.36 0.00 0.00 175.35 175.62 1f2u s VAL 878 N 0.09 3.19 -0.10 4.02 1.01 -1.26 -1.17 120.40 126.18 1f2u s VAL 878 Ca -0.10 -0.61 0.01 0.00 0.00 0.00 0.00 61.98 61.28 1f2u s VAL 878 Cb -0.16 -2.35 0.02 0.00 0.00 0.00 0.00 36.38 33.89 1f2u s VAL 878 CO 0.06 0.52 -0.13 -0.70 0.00 0.00 0.00 175.10 174.85 1f2u s GLU 879 N 0.32 1.99 -0.01 2.72 2.12 0.89 -4.96 118.70 121.76 1f2u s GLU 879 Ca -0.09 -0.48 -0.25 0.00 0.36 0.00 0.00 54.97 54.51 1f2u s GLU 879 Cb -0.16 -1.73 -0.04 0.00 0.26 0.00 0.00 34.13 32.46 1f2u s GLU 879 CO 0.05 -0.08 0.77 0.08 -0.54 0.00 0.00 175.26 175.55 1f2u s VAL 880 N 1.03 4.90 0.00 3.70 1.01 -1.26 0.80 120.40 130.57 1f2u s VAL 880 Ca -0.07 1.62 0.00 0.00 0.00 0.00 0.00 61.98 63.53 1f2u s VAL 880 Cb -0.15 -4.12 0.00 0.00 0.00 0.00 0.00 36.38 32.12 1f2u s VAL 880 CO -0.01 0.28 0.00 0.52 0.00 0.00 0.00 175.10 175.88 1f2u n VAL 881 N 3.43 0.00 1.72 2.92 0.31 0.77 -4.92 118.33 122.55 1f2u n VAL 881 Ca -0.00 0.00 0.14 0.00 -0.01 0.00 0.00 64.34 64.46 1f2u n VAL 881 Cb 0.51 -0.22 0.82 0.00 -0.91 0.00 0.00 33.84 34.03 1f2u n VAL 881 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27