#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f2u h LEU 739 N 0.00 0.00 -0.81 0.00 3.38 -2.05 -3.19 115.31 112.64 1f2u h LEU 739 Ca 0.00 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.85 1f2u h LEU 739 Cb 0.00 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 1f2u h LEU 739 CO 0.00 0.09 -0.58 0.00 0.09 0.00 0.00 178.44 178.04 1f2u h ALA 740 N 1.91 1.01 0.00 1.53 0.00 -2.05 -2.39 119.26 119.26 1f2u h ALA 740 Ca -0.00 -0.53 -0.09 0.00 0.00 0.00 0.00 54.91 54.28 1f2u h ALA 740 Cb 1.07 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 1f2u h ALA 740 CO 0.01 0.73 -0.45 -0.09 0.00 0.00 0.00 179.25 179.45 1f2u h ARG 741 N 0.00 0.00 -0.22 0.00 9.65 -1.99 -1.94 114.38 119.88 1f2u h ARG 741 Ca -0.01 0.00 -0.14 0.00 -1.10 0.00 0.00 59.98 58.74 1f2u h ARG 741 Cb 1.05 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 29.62 1f2u h ARG 741 CO 0.08 0.45 -0.44 1.49 2.80 0.00 0.00 179.97 184.34 1f2u h GLU 742 N 0.00 0.54 -0.15 0.20 4.81 -1.47 -0.55 114.58 117.96 1f2u h GLU 742 Ca -0.00 -0.29 -0.08 0.00 -0.13 0.00 0.00 59.36 58.85 1f2u h GLU 742 Cb 1.14 0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.53 1f2u h GLU 742 CO 0.06 0.88 -0.23 0.00 -0.73 0.00 0.00 179.01 178.99 1f2u h ALA 743 N 1.08 0.23 1.00 2.92 0.00 -1.18 -1.49 119.26 121.81 1f2u h ALA 743 Ca 0.03 -0.37 -0.05 0.00 0.00 0.00 0.00 54.91 54.52 1f2u h ALA 743 Cb 0.95 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.71 1f2u h ALA 743 CO 0.08 0.19 -0.48 0.00 0.00 0.00 0.00 179.25 179.04 1f2u h ALA 744 N 0.58 -1.36 -0.44 0.00 0.00 -1.23 -2.23 119.26 114.59 1f2u h ALA 744 Ca 0.01 -0.29 0.09 0.00 0.00 0.00 0.00 54.91 54.72 1f2u h ALA 744 Cb 0.79 0.52 -0.09 0.00 0.00 0.00 0.00 17.79 19.01 1f2u h ALA 744 CO 0.05 -1.26 -0.20 -0.07 0.00 0.00 0.00 179.25 177.77 1f2u h LEU 745 N -1.34 -0.69 -0.97 0.00 3.38 -1.18 -0.42 115.31 114.09 1f2u h LEU 745 Ca -0.14 0.16 0.13 0.00 0.09 0.00 0.00 57.88 58.13 1f2u h LEU 745 Cb 1.03 0.38 -0.09 0.00 0.09 0.00 0.00 40.66 42.07 1f2u h LEU 745 CO 0.22 -0.23 0.60 -1.28 0.09 0.00 0.00 178.44 177.84 1f2u h SER 746 N -0.11 0.85 -0.29 -0.43 0.87 -1.25 -0.34 113.55 112.85 1f2u h SER 746 Ca 0.21 0.06 -0.05 0.00 -1.23 0.00 0.00 61.79 60.78 1f2u h SER 746 Cb 0.44 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.28 1f2u h SER 746 CO -0.51 0.43 -0.01 0.50 -0.53 0.00 0.00 176.83 176.70 1f2u h LYS 747 N 0.91 0.52 -0.25 2.24 1.63 -0.48 -2.78 116.57 118.35 1f2u h LYS 747 Ca 0.50 -0.17 -0.04 0.00 -0.85 0.00 0.00 60.65 60.09 1f2u h LYS 747 Cb 0.55 -0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 32.12 1f2u h LYS 747 CO -0.29 0.68 -0.01 0.82 -3.45 0.00 0.00 179.45 177.20 1f2u h ILE 748 N 0.30 1.16 -0.39 2.00 2.04 -0.28 -2.25 117.51 120.10 1f2u h ILE 748 Ca 0.08 -0.65 -0.14 0.00 1.00 0.00 0.00 64.86 65.15 1f2u h ILE 748 Cb 0.46 0.99 -0.01 0.00 -0.74 0.00 0.00 36.82 37.52 1f2u h ILE 748 CO 0.02 0.22 -0.32 1.23 0.00 0.00 0.00 178.15 179.30 1f2u h GLY 749 N 0.70 0.94 1.48 5.37 0.00 -1.02 0.30 103.07 110.85 1f2u h GLY 749 Ca 0.08 -0.90 -0.07 0.00 0.00 0.00 0.00 47.33 46.44 1f2u h GLY 749 CO 0.01 0.81 -0.08 0.83 0.00 0.00 0.00 176.54 178.11 1f2u h GLU 750 N 0.73 0.63 -0.13 4.80 5.08 -1.18 0.27 114.58 124.77 1f2u h GLU 750 Ca 0.08 -0.18 -0.05 0.00 -1.00 0.00 0.00 59.36 58.21 1f2u h GLU 750 Cb 0.88 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.06 1f2u h GLU 750 CO 0.08 0.71 -0.10 -0.07 -1.00 0.00 0.00 179.01 178.62 1f2u h LEU 751 N 0.58 0.32 -0.72 1.33 3.38 -1.01 -2.96 115.31 116.23 1f2u h LEU 751 Ca 0.11 -0.46 -0.02 0.00 0.09 0.00 0.00 57.88 57.60 1f2u h LEU 751 Cb 0.49 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 1f2u h LEU 751 CO 0.03 0.71 0.38 0.00 0.09 0.00 0.00 178.44 179.65 1f2u h ALA 752 N 0.62 0.92 -0.91 1.53 0.00 -0.06 -2.45 119.26 118.92 1f2u h ALA 752 Ca 0.02 -0.12 0.13 0.00 0.00 0.00 0.00 54.91 54.94 1f2u h ALA 752 Cb 0.61 -0.29 -0.09 0.00 0.00 0.00 0.00 17.79 18.03 1f2u h ALA 752 CO 0.03 0.45 0.53 0.77 0.00 0.00 0.00 179.25 181.03 1f2u h SER 753 N 1.00 0.73 0.13 0.00 0.02 -0.46 0.74 113.55 115.70 1f2u h SER 753 Ca 0.25 0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 61.26 1f2u h SER 753 Cb 0.06 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.53 1f2u h SER 753 CO -0.04 0.36 -0.06 -0.08 -1.14 0.00 0.00 176.83 175.87 1f2u h GLU 754 N 0.81 -0.17 -0.61 3.45 4.81 -1.28 -1.25 114.58 120.34 1f2u h GLU 754 Ca 0.47 0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.67 1f2u h GLU 754 Cb 0.54 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.93 1f2u h GLU 754 CO -0.30 0.12 0.23 0.82 -0.73 0.00 0.00 179.01 179.16 1f2u h ILE 755 N -0.46 1.24 -0.37 2.32 2.04 -1.11 -2.55 117.51 118.62 1f2u h ILE 755 Ca -0.02 -0.75 -0.10 0.00 1.00 0.00 0.00 64.86 64.99 1f2u h ILE 755 Cb 0.37 0.57 -0.02 0.00 -0.74 0.00 0.00 36.82 37.00 1f2u h ILE 755 CO 0.03 0.29 -0.20 0.15 0.00 0.00 0.00 178.15 178.42 1f2u h PHE 756 N 0.86 0.80 -0.68 1.37 3.57 -0.85 0.24 116.94 122.25 1f2u h PHE 756 Ca 0.20 -0.17 -0.06 0.00 3.53 0.00 0.00 57.97 61.47 1f2u h PHE 756 Cb 0.22 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 38.74 1f2u h PHE 756 CO 0.01 0.86 0.18 0.00 -2.23 0.00 0.00 178.31 177.13 1f2u h ALA 757 N 1.15 1.02 0.03 2.41 0.00 -1.13 0.05 119.26 122.79 1f2u h ALA 757 Ca 0.09 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1f2u h ALA 757 Cb 0.68 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1f2u h ALA 757 CO 0.05 0.64 -0.01 1.49 0.00 0.00 0.00 179.25 181.42 1f2u h GLU 758 N 1.02 -0.04 -1.00 0.00 4.81 -1.16 1.00 114.58 119.21 1f2u h GLU 758 Ca 0.22 0.00 0.12 0.00 -0.13 0.00 0.00 59.36 59.57 1f2u h GLU 758 Cb 0.34 0.01 -0.08 0.00 0.63 0.00 0.00 28.75 29.65 1f2u h GLU 758 CO -0.00 0.39 0.63 0.35 -0.73 0.00 0.00 179.01 179.65 1f2u h PHE 759 N -0.48 1.14 -0.60 0.92 3.04 -0.31 -2.30 116.94 118.34 1f2u h PHE 759 Ca -0.00 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.98 1f2u h PHE 759 Cb 0.45 -0.36 0.00 0.00 2.56 0.00 0.00 35.95 38.60 1f2u h PHE 759 CO 0.08 0.46 0.00 0.25 -2.02 0.00 0.00 178.31 177.07 1f2u n THR 760 N -4.62 2.21 -3.90 4.41 -2.24 -0.02 -4.95 114.28 105.18 1f2u n THR 760 Ca 0.19 -1.31 -0.26 0.00 -2.27 0.00 0.00 64.05 60.39 1f2u n THR 760 Cb 0.34 -0.04 0.00 0.00 -2.10 0.00 0.00 70.33 68.53 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 0.85 -4.09 -0.76 -0.78 -0.58 -0.47 -1.10 120.64 113.72 1f2u n GLU 761 Ca 0.26 0.49 0.00 0.00 -0.42 0.00 0.00 57.16 57.50 1f2u n GLU 761 Cb 1.01 -4.92 0.00 0.00 -0.57 0.00 0.00 31.44 26.96 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 -1.76 0.38 0.29 0.62 0.00 0.33 -4.82 105.19 100.23 1f2u n GLY 762 Ca -0.22 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.85 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 1.11 0.56 -4.82 1.61 3.64 -1.35 -3.27 116.57 114.05 1f2u h LYS 763 Ca 0.00 -0.03 -0.68 0.00 -1.27 0.00 0.00 60.65 58.67 1f2u h LYS 763 Cb 0.10 -0.13 -0.31 0.00 -0.41 0.00 0.00 32.23 31.49 1f2u h LYS 763 CO 0.00 0.37 -0.69 0.71 -2.27 0.00 0.00 179.45 177.57 1f2u s TYR 764 N -6.01 3.16 -0.69 1.91 2.02 -1.26 -4.62 117.35 111.85 1f2u s TYR 764 Ca -0.12 -1.51 0.26 0.00 -0.37 0.00 0.00 57.07 55.32 1f2u s TYR 764 Cb 0.20 -2.13 0.82 0.00 -0.40 0.00 0.00 41.96 40.45 1f2u s TYR 764 CO 0.77 -0.72 1.77 -1.13 -1.57 0.00 0.00 175.55 174.67 1f2u n SER 765 N 4.71 0.82 -3.54 2.29 3.41 -0.94 -3.99 113.62 116.39 1f2u n SER 765 Ca -0.15 0.59 -0.13 0.00 -0.26 0.00 0.00 58.87 58.92 1f2u n SER 765 Cb 0.46 -0.81 -0.05 0.00 -0.26 0.00 0.00 64.21 63.55 1f2u n SER 765 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1f2u s GLU 766 N -3.13 0.83 -0.16 4.33 2.12 -1.26 -4.87 118.70 116.56 1f2u s GLU 766 Ca 0.10 0.11 -0.01 0.00 0.36 0.00 0.00 54.97 55.53 1f2u s GLU 766 Cb 0.12 0.39 -0.01 0.00 0.26 0.00 0.00 34.13 34.89 1f2u s GLU 766 CO 0.58 -0.28 -0.12 0.08 -0.54 0.00 0.00 175.26 174.98 1f2u s VAL 767 N -1.48 2.99 -0.06 3.70 1.01 -1.26 -1.29 120.40 124.01 1f2u s VAL 767 Ca -0.04 -0.66 -0.02 0.00 0.00 0.00 0.00 61.98 61.26 1f2u s VAL 767 Cb -0.00 -2.28 -0.04 0.00 0.00 0.00 0.00 36.38 34.06 1f2u s VAL 767 CO 0.03 0.50 0.03 -0.69 0.00 0.00 0.00 175.10 174.97 1f2u s VAL 768 N 0.74 4.51 -0.23 2.92 1.01 0.30 -4.69 120.40 124.96 1f2u s VAL 768 Ca -0.05 -0.27 0.01 0.00 0.00 0.00 0.00 61.98 61.67 1f2u s VAL 768 Cb -0.15 -2.95 0.06 0.00 0.00 0.00 0.00 36.38 33.33 1f2u s VAL 768 CO 0.02 0.53 -0.07 -0.69 0.00 0.00 0.00 175.10 174.88 1f2u s VAL 769 N -0.99 1.64 0.26 2.92 1.01 -1.26 -0.85 120.40 123.14 1f2u s VAL 769 Ca 0.16 -1.23 0.10 0.00 0.00 0.00 0.00 61.98 61.02 1f2u s VAL 769 Cb -0.12 -1.84 -0.05 0.00 0.00 0.00 0.00 36.38 34.38 1f2u s VAL 769 CO 0.06 -0.03 -0.07 -0.60 0.00 0.00 0.00 175.10 174.46 1f2u s ARG 770 N 1.35 2.08 -0.33 2.72 6.06 -0.12 -4.89 118.95 125.82 1f2u s ARG 770 Ca -0.05 -1.52 -0.02 0.00 -2.50 0.00 0.00 55.73 51.64 1f2u s ARG 770 Cb -0.18 -2.04 0.12 0.00 0.06 0.00 0.00 34.95 32.91 1f2u s ARG 770 CO -0.06 0.36 0.18 0.00 -2.50 0.00 0.00 175.30 173.27 1f2u s ALA 771 N -2.33 0.82 -0.87 6.12 0.00 -1.26 -1.40 121.76 122.84 1f2u s ALA 771 Ca 0.30 -1.56 -0.14 0.00 0.00 0.00 0.00 51.96 50.56 1f2u s ALA 771 Cb -0.06 -1.52 0.21 0.00 0.00 0.00 0.00 23.12 21.75 1f2u s ALA 771 CO 0.18 -1.92 0.85 -1.21 0.00 0.00 0.00 175.76 173.65 1f2u s GLU 772 N 1.48 3.66 -0.49 0.00 2.02 -1.09 -4.70 118.70 119.58 1f2u s GLU 772 Ca 0.14 -2.45 -0.14 0.00 0.02 0.00 0.00 54.97 52.54 1f2u s GLU 772 Cb -0.20 -4.50 0.02 0.00 0.10 0.00 0.00 34.13 29.54 1f2u s GLU 772 CO -0.14 -1.35 0.62 0.39 0.02 0.00 0.00 175.26 174.80 1f2u n GLU 773 N 4.17 -2.19 -0.62 1.61 4.71 -1.26 -3.64 120.64 123.42 1f2u n GLU 773 Ca 0.16 2.00 0.00 0.00 -0.01 0.00 0.00 57.16 59.31 1f2u n GLU 773 Cb 0.47 -5.62 0.00 0.00 -1.01 0.00 0.00 31.44 25.28 1f2u n GLU 773 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 1f2u n ASN 774 N -0.57 -3.01 -4.32 1.62 3.02 -1.26 -4.91 115.26 105.83 1f2u n ASN 774 Ca 0.09 0.00 -0.39 0.00 -0.03 0.00 0.00 54.58 54.25 1f2u n ASN 774 Cb 0.47 -2.43 -0.12 0.00 -0.61 0.00 0.00 39.78 37.09 1f2u n ASN 774 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 1f2u s LYS 775 N -1.24 2.71 -0.26 3.52 2.47 -1.24 -5.07 119.74 120.63 1f2u s LYS 775 Ca 0.00 -1.14 -0.21 0.00 -1.56 0.00 0.00 55.97 53.06 1f2u s LYS 775 Cb 0.00 -3.59 -0.01 0.00 -1.46 0.00 0.00 37.83 32.77 1f2u s LYS 775 CO 0.00 -0.69 0.68 0.08 0.16 0.00 0.00 175.35 175.59 1f2u s VAL 776 N 1.47 4.94 0.03 4.02 1.01 -1.26 -2.68 120.40 127.93 1f2u s VAL 776 Ca -0.00 1.23 0.07 0.00 0.00 0.00 0.00 61.98 63.27 1f2u s VAL 776 Cb -0.19 -3.99 -0.03 0.00 0.00 0.00 0.00 36.38 32.17 1f2u s VAL 776 CO 0.05 -0.02 -0.18 -0.13 0.00 0.00 0.00 175.10 174.82 1f2u s ARG 777 N 2.61 2.13 -0.06 2.72 1.81 -0.49 -4.96 118.95 122.71 1f2u s ARG 777 Ca 0.28 -0.94 0.04 0.00 -1.72 0.00 0.00 55.73 53.40 1f2u s ARG 777 Cb -0.15 -2.20 -0.02 0.00 -0.45 0.00 0.00 34.95 32.12 1f2u s ARG 777 CO 0.08 0.55 -0.18 -0.51 -0.68 0.00 0.00 175.30 174.57 1f2u s LEU 778 N -1.30 2.50 0.04 2.53 1.43 -1.26 -0.95 118.68 121.66 1f2u s LEU 778 Ca 0.14 -0.31 0.02 0.00 -1.03 0.00 0.00 54.13 52.94 1f2u s LEU 778 Cb -0.10 -1.49 -0.02 0.00 0.03 0.00 0.00 46.19 44.60 1f2u s LEU 778 CO 0.04 0.30 -0.07 -0.36 0.23 0.00 0.00 176.35 176.50 1f2u s PHE 779 N -0.48 0.57 -0.11 0.29 0.40 -0.03 -3.91 117.98 114.72 1f2u s PHE 779 Ca 0.06 -0.52 0.02 0.00 -0.60 0.00 0.00 56.93 55.90 1f2u s PHE 779 Cb -0.12 -0.35 -0.01 0.00 0.51 0.00 0.00 43.02 43.05 1f2u s PHE 779 CO 0.01 -0.11 -0.18 0.14 0.70 0.00 0.00 175.22 175.79 1f2u s VAL 780 N -1.44 2.67 -0.23 -0.44 -7.23 -0.73 0.11 120.40 113.10 1f2u s VAL 780 Ca -0.11 -0.81 -0.26 0.00 -1.81 0.00 0.00 61.98 58.99 1f2u s VAL 780 Cb -0.10 -2.07 -0.00 0.00 0.56 0.00 0.00 36.38 34.77 1f2u s VAL 780 CO -0.00 0.55 0.89 -0.69 -0.31 0.00 0.00 175.10 175.53 1f2u s VAL 781 N 0.18 4.80 -0.06 1.32 1.01 -0.41 -0.62 120.40 126.62 1f2u s VAL 781 Ca -0.10 1.71 0.01 0.00 0.00 0.00 0.00 61.98 63.60 1f2u s VAL 781 Cb -0.16 -4.17 0.02 0.00 0.00 0.00 0.00 36.38 32.07 1f2u s VAL 781 CO 0.06 -0.09 -0.07 0.86 0.00 0.00 0.00 175.10 175.86 1f2u s TRP 782 N 2.84 1.00 -1.40 5.22 -0.00 0.02 -2.21 118.94 124.40 1f2u s TRP 782 Ca 0.38 -0.33 -0.06 0.00 -0.00 0.00 0.00 56.10 56.09 1f2u s TRP 782 Cb -0.15 -0.82 0.00 0.00 -0.00 0.00 0.00 33.47 32.50 1f2u s TRP 782 CO 0.08 -0.24 0.35 0.39 -0.00 0.00 0.00 176.95 177.53 1f2u n GLU 783 N 4.06 -2.02 0.00 5.86 1.02 -1.26 -1.83 120.64 126.48 1f2u n GLU 783 Ca -0.23 0.27 0.00 0.00 -0.02 0.00 0.00 57.16 57.19 1f2u n GLU 783 Cb 0.51 -3.97 0.00 0.00 -0.02 0.00 0.00 31.44 27.96 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 -2.16 2.93 3.28 0.62 0.00 -1.26 -5.01 105.19 103.58 1f2u n GLY 784 Ca -0.27 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.58 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 0.00 1.13 0.24 1.61 1.02 -0.76 -5.09 119.74 117.90 1f2u s LYS 785 Ca 0.00 -1.44 -0.30 0.00 0.02 0.00 0.00 55.97 54.26 1f2u s LYS 785 Cb 0.00 -0.84 -0.09 0.00 -0.52 0.00 0.00 37.83 36.38 1f2u s LYS 785 CO 0.00 0.13 1.25 -1.21 -0.92 0.00 0.00 175.35 174.61 1f2u s GLU 786 N -3.44 4.44 0.00 1.68 2.02 -1.26 -0.80 118.70 121.33 1f2u s GLU 786 Ca 0.16 2.02 0.05 0.00 0.02 0.00 0.00 54.97 57.22 1f2u s GLU 786 Cb -0.00 -3.17 -0.01 0.00 0.10 0.00 0.00 34.13 31.04 1f2u s GLU 786 CO 0.03 -0.13 -0.15 1.03 0.02 0.00 0.00 175.26 176.06 1f2u s ARG 787 N -0.79 1.16 0.92 1.61 1.81 0.20 -4.91 118.95 118.95 1f2u s ARG 787 Ca 0.52 -0.60 -0.11 0.00 -1.72 0.00 0.00 55.73 53.82 1f2u s ARG 787 Cb -0.36 -1.14 0.15 0.00 -0.45 0.00 0.00 34.95 33.15 1f2u s ARG 787 CO 0.42 0.31 1.09 -1.25 -0.68 0.00 0.00 175.30 175.19 1f2u s PRO 788 N -0.55 1.01 0.65 3.54 0.04 -1.26 -1.78 135.00 136.65 1f2u s PRO 788 Ca 0.05 0.95 0.44 0.00 0.04 0.00 0.00 61.00 62.48 1f2u s PRO 788 Cb -0.06 -1.77 2.39 0.00 0.04 0.00 0.00 34.50 35.10 1f2u s PRO 788 CO -0.00 -2.45 2.35 -0.07 0.04 0.00 0.00 177.00 176.87 1f2u h LEU 789 N -1.71 0.00 -0.54 -3.56 3.38 -1.96 -1.03 115.31 109.89 1f2u h LEU 789 Ca -0.50 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.47 1f2u h LEU 789 Cb 1.28 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.03 1f2u h LEU 789 CO 0.52 0.00 0.00 0.35 0.09 0.00 0.00 178.44 179.40 1f2u n THR 790 N -3.04 0.89 0.19 0.22 -2.24 -1.26 -1.68 114.28 107.35 1f2u n THR 790 Ca -0.03 0.25 0.03 0.00 -2.27 0.00 0.00 64.05 62.04 1f2u n THR 790 Cb 0.07 -1.14 0.38 0.00 -2.10 0.00 0.00 70.33 67.54 1f2u n THR 790 CO 0.00 0.00 0.00 0.15 -0.57 0.00 0.00 175.07 174.65 1f2u h PHE 791 N 0.00 0.00 -4.22 4.78 3.04 -1.52 -3.45 116.94 115.57 1f2u h PHE 791 Ca 0.00 0.00 -0.51 0.00 3.98 0.00 0.00 57.97 61.44 1f2u h PHE 791 Cb 0.32 0.00 0.10 0.00 2.56 0.00 0.00 35.95 38.93 1f2u h PHE 791 CO 0.00 0.36 0.37 -0.51 -2.02 0.00 0.00 178.31 176.51 1f2u s LEU 792 N -7.95 3.34 0.73 0.59 1.43 -0.68 -5.06 118.68 111.08 1f2u s LEU 792 Ca -0.02 1.93 -0.06 0.00 -1.03 0.00 0.00 54.13 54.94 1f2u s LEU 792 Cb 0.14 -4.54 0.08 0.00 0.03 0.00 0.00 46.19 41.90 1f2u s LEU 792 CO 0.71 -1.62 1.03 -0.94 0.23 0.00 0.00 176.35 175.77 1f2u s SER 793 N -2.78 4.59 0.13 2.29 1.04 -1.26 -4.86 113.70 112.85 1f2u s SER 793 Ca 0.65 0.31 -0.17 0.00 0.48 0.00 0.00 55.95 57.22 1f2u s SER 793 Cb -0.19 -0.87 -0.02 0.00 0.10 0.00 0.00 66.02 65.04 1f2u s SER 793 CO 0.44 -1.73 1.71 1.23 0.98 0.00 0.00 173.24 175.87 1f2u h GLY 794 N -0.67 0.53 1.01 7.32 0.00 -1.97 -0.85 103.07 108.44 1f2u h GLY 794 Ca -0.43 -0.26 -0.02 0.00 0.00 0.00 0.00 47.33 46.62 1f2u h GLY 794 CO 0.55 0.25 0.37 -1.33 0.00 0.00 0.00 176.54 176.37 1f2u h GLY 795 N 0.43 1.07 1.05 4.60 0.00 -1.95 -2.52 103.07 105.76 1f2u h GLY 795 Ca 0.12 -0.51 -0.04 0.00 0.00 0.00 0.00 47.33 46.91 1f2u h GLY 795 CO -0.02 0.48 0.37 0.83 0.00 0.00 0.00 176.54 178.21 1f2u h GLU 796 N 0.98 1.22 -0.78 4.80 5.08 -1.85 -1.22 114.58 122.81 1f2u h GLU 796 Ca 0.25 -0.20 -0.03 0.00 -1.00 0.00 0.00 59.36 58.38 1f2u h GLU 796 Cb 0.07 -0.21 -0.04 0.00 0.50 0.00 0.00 28.75 29.08 1f2u h GLU 796 CO -0.04 0.95 0.38 -0.09 -1.00 0.00 0.00 179.01 179.22 1f2u h ARG 797 N 1.20 1.10 -0.59 2.33 2.43 -0.90 0.15 114.38 120.11 1f2u h ARG 797 Ca 0.28 -0.15 -0.10 0.00 -0.81 0.00 0.00 59.98 59.20 1f2u h ARG 797 Cb 0.16 -0.21 -0.02 0.00 -0.42 0.00 0.00 29.97 29.48 1f2u h ARG 797 CO -0.03 0.84 -0.02 0.82 -1.51 0.00 0.00 179.97 180.07 1f2u h ILE 798 N 1.10 1.26 -0.71 1.20 5.03 -1.00 -1.42 117.51 122.98 1f2u h ILE 798 Ca 0.27 -1.17 -0.06 0.00 -0.12 0.00 0.00 64.86 63.78 1f2u h ILE 798 Cb 0.09 0.83 -0.03 0.00 -3.03 0.00 0.00 36.82 34.68 1f2u h ILE 798 CO -0.04 0.42 0.20 0.00 -0.68 0.00 0.00 178.15 178.05 1f2u h ALA 799 N 1.01 1.01 -0.28 1.87 0.00 -0.42 -1.03 119.26 121.42 1f2u h ALA 799 Ca 0.17 -0.23 -0.12 0.00 0.00 0.00 0.00 54.91 54.73 1f2u h ALA 799 Cb 0.58 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1f2u h ALA 799 CO 0.03 0.65 -0.31 1.25 0.00 0.00 0.00 179.25 180.88 1f2u h LEU 800 N 1.06 0.61 -0.53 0.00 5.85 -0.59 -1.59 115.31 120.13 1f2u h LEU 800 Ca 0.23 -0.24 -0.02 0.00 0.84 0.00 0.00 57.88 58.68 1f2u h LEU 800 Cb 0.33 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.17 1f2u h LEU 800 CO -0.00 0.89 0.23 1.23 -0.34 0.00 0.00 178.44 180.45 1f2u h GLY 801 N 1.02 0.83 1.14 3.75 0.00 -0.76 -0.61 103.07 108.44 1f2u h GLY 801 Ca 0.06 -0.43 -0.07 0.00 0.00 0.00 0.00 47.33 46.89 1f2u h GLY 801 CO 0.06 0.41 0.14 1.41 0.00 0.00 0.00 176.54 178.56 1f2u h LEU 802 N 0.71 1.00 -0.61 3.11 3.38 -1.05 -1.72 115.31 120.13 1f2u h LEU 802 Ca 0.18 -0.22 0.02 0.00 0.09 0.00 0.00 57.88 57.95 1f2u h LEU 802 Cb 0.16 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.61 1f2u h LEU 802 CO -0.02 0.98 0.39 0.00 0.09 0.00 0.00 178.44 179.88 1f2u h ALA 803 N 1.14 0.78 -0.14 1.53 0.00 -0.66 0.74 119.26 122.64 1f2u h ALA 803 Ca 0.21 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.98 1f2u h ALA 803 Cb 0.39 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1f2u h ALA 803 CO 0.01 0.17 -0.39 0.74 0.00 0.00 0.00 179.25 179.78 1f2u h PHE 804 N 0.79 0.35 -0.45 0.00 0.04 -0.81 -0.57 116.94 116.28 1f2u h PHE 804 Ca 0.23 -0.09 -0.12 0.00 2.80 0.00 0.00 57.97 60.79 1f2u h PHE 804 Cb -0.05 -0.08 -0.01 0.00 2.20 0.00 0.00 35.95 38.01 1f2u h PHE 804 CO -0.04 0.65 -0.19 0.00 -0.60 0.00 0.00 178.31 178.13 1f2u h ARG 805 N 0.26 0.92 0.60 1.51 2.47 -0.63 0.73 114.38 120.24 1f2u h ARG 805 Ca 0.03 -0.39 -0.03 0.00 -1.26 0.00 0.00 59.98 58.33 1f2u h ARG 805 Cb 0.80 -0.03 0.01 0.00 -1.65 0.00 0.00 29.97 29.09 1f2u h ARG 805 CO 0.06 1.05 -0.29 -0.07 0.56 0.00 0.00 179.97 181.29 1f2u h LEU 806 N 0.76 -0.68 -0.81 3.04 3.38 -0.79 -1.69 115.31 118.53 1f2u h LEU 806 Ca 0.10 -0.02 0.20 0.00 0.09 0.00 0.00 57.88 58.25 1f2u h LEU 806 Cb 0.76 0.18 -0.13 0.00 0.09 0.00 0.00 40.66 41.55 1f2u h LEU 806 CO 0.06 -0.30 0.12 0.00 0.09 0.00 0.00 178.44 178.42 1f2u h ALA 807 N -1.01 1.01 -0.13 1.53 0.00 -1.10 0.29 119.26 119.86 1f2u h ALA 807 Ca -0.08 0.22 0.03 0.00 0.00 0.00 0.00 54.91 55.08 1f2u h ALA 807 Cb 0.65 0.35 -0.03 0.00 0.00 0.00 0.00 17.79 18.77 1f2u h ALA 807 CO 0.13 -0.43 -0.04 1.98 0.00 0.00 0.00 179.25 180.90 1f2u h MET 808 N 0.17 -0.01 -0.04 0.00 1.85 -0.80 -0.32 114.93 115.78 1f2u h MET 808 Ca 0.47 0.00 -0.07 0.00 -0.61 0.00 0.00 59.70 59.49 1f2u h MET 808 Cb 0.88 0.00 -0.01 0.00 0.43 0.00 0.00 31.60 32.90 1f2u h MET 808 CO -0.64 -0.01 -0.30 0.77 -0.40 0.00 0.00 176.91 176.33 1f2u h SER 809 N -0.01 0.06 -0.01 1.39 0.02 -0.06 -2.56 113.55 112.37 1f2u h SER 809 Ca 0.06 -0.02 -0.16 0.00 -0.84 0.00 0.00 61.79 60.83 1f2u h SER 809 Cb 0.11 -0.02 -0.01 0.00 0.14 0.00 0.00 62.40 62.62 1f2u h SER 809 CO -0.14 0.37 -0.53 -0.07 -1.14 0.00 0.00 176.83 175.32 1f2u h LEU 810 N 0.06 0.65 -0.50 5.07 3.38 0.14 0.20 115.31 124.31 1f2u h LEU 810 Ca 0.01 -0.34 0.00 0.00 0.09 0.00 0.00 57.88 57.64 1f2u h LEU 810 Cb 0.56 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.13 1f2u h LEU 810 CO 0.04 1.06 0.00 0.22 0.09 0.00 0.00 178.44 179.85 1f2u h TYR 811 N 0.46 0.00 -0.11 1.13 3.20 -0.74 -3.08 116.97 117.83 1f2u h TYR 811 Ca 0.01 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.88 1f2u h TYR 811 Cb 1.08 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.35 1f2u h TYR 811 CO 0.05 0.00 0.00 1.28 -1.64 0.00 0.00 178.16 177.85 1f2u n LEU 812 N -2.58 2.23 0.16 2.82 4.77 -1.00 -4.79 117.00 118.61 1f2u n LEU 812 Ca 0.03 -1.94 0.05 0.00 -0.03 0.00 0.00 56.01 54.13 1f2u n LEU 812 Cb 0.37 -0.07 0.26 0.00 -2.33 0.00 0.00 43.42 41.65 1f2u n LEU 812 CO 0.27 0.56 0.79 0.00 -1.33 0.00 0.00 177.39 177.68 1f2u n ALA 813 N -0.15 0.46 0.08 -1.18 0.00 0.04 -0.13 120.51 119.63 1f2u n ALA 813 Ca 0.04 0.09 0.05 0.00 0.00 0.00 0.00 53.44 53.61 1f2u n ALA 813 Cb 0.29 -0.58 -0.07 0.00 0.00 0.00 0.00 19.45 19.09 1f2u n ALA 813 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1f2u n GLY 814 N -1.27 -0.34 0.10 0.00 0.00 -1.26 -3.45 105.19 98.98 1f2u n GLY 814 Ca -0.01 -0.24 -0.13 0.00 0.00 0.00 0.00 46.02 45.65 1f2u n GLY 814 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1f2u n GLU 815 N -1.72 0.68 -0.04 1.61 2.13 0.30 -4.72 120.64 118.88 1f2u n GLU 815 Ca -0.01 0.17 -0.07 0.00 0.66 0.00 0.00 57.16 57.91 1f2u n GLU 815 Cb 0.23 -1.65 -0.03 0.00 0.27 0.00 0.00 31.44 30.26 1f2u n GLU 815 CO 0.00 0.00 0.00 -0.89 -0.41 0.00 0.00 177.13 175.83 1f2u n ILE 816 N -3.07 0.39 -0.83 6.31 5.41 0.81 -5.03 119.36 123.35 1f2u n ILE 816 Ca -0.29 -0.10 0.00 0.00 1.00 0.00 0.00 62.75 63.36 1f2u n ILE 816 Cb 1.07 -1.53 0.00 0.00 -0.71 0.00 0.00 39.64 38.48 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 -3.27 -2.92 -3.90 4.38 7.64 -1.19 -4.97 113.62 109.39 1f2u n SER 817 Ca -0.14 0.00 -0.18 0.00 1.01 0.00 0.00 58.87 59.56 1f2u n SER 817 Cb 0.60 -2.40 -0.16 0.00 -1.01 0.00 0.00 64.21 61.25 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 1.50 -0.07 -3.43 2.96 -1.25 -0.97 118.68 117.42 1f2u s LEU 818 Ca 0.00 -0.10 0.01 0.00 -0.22 0.00 0.00 54.13 53.82 1f2u s LEU 818 Cb 0.00 -0.35 0.02 0.00 0.50 0.00 0.00 46.19 46.36 1f2u s LEU 818 CO 0.00 -0.03 -0.07 -0.22 -1.32 0.00 0.00 176.35 174.72 1f2u s LEU 819 N 0.61 1.30 -0.22 -0.68 2.96 -0.60 -5.00 118.68 117.05 1f2u s LEU 819 Ca -0.07 -0.20 0.00 0.00 -0.22 0.00 0.00 54.13 53.64 1f2u s LEU 819 Cb -0.11 -0.62 0.03 0.00 0.50 0.00 0.00 46.19 45.99 1f2u s LEU 819 CO -0.00 -0.06 -0.13 -0.63 -1.32 0.00 0.00 176.35 174.21 1f2u s ILE 820 N 1.11 2.43 -0.18 6.68 1.01 -1.26 -0.34 121.20 130.66 1f2u s ILE 820 Ca -0.07 -1.04 -0.01 0.00 0.00 0.00 0.00 60.65 59.53 1f2u s ILE 820 Cb -0.14 -2.17 0.00 0.00 0.01 0.00 0.00 42.46 40.17 1f2u s ILE 820 CO -0.01 0.33 -0.14 -0.76 0.00 0.00 0.00 174.94 174.37 1f2u s LEU 821 N 1.28 2.48 -0.37 2.97 1.43 -0.37 -4.98 118.68 121.12 1f2u s LEU 821 Ca 0.01 -0.51 -0.13 0.00 -1.03 0.00 0.00 54.13 52.48 1f2u s LEU 821 Cb -0.15 -1.58 0.01 0.00 0.03 0.00 0.00 46.19 44.49 1f2u s LEU 821 CO -0.08 0.03 0.24 -0.62 0.23 0.00 0.00 176.35 176.15 1f2u s ASP 822 N 1.14 5.92 -0.43 2.29 -1.08 -1.26 -1.56 116.67 121.69 1f2u s ASP 822 Ca 0.01 -0.79 -0.16 0.00 -0.52 0.00 0.00 52.55 51.09 1f2u s ASP 822 Cb -0.14 -2.10 0.02 0.00 -1.46 0.00 0.00 42.92 39.24 1f2u s ASP 822 CO -0.05 -0.36 0.60 -0.62 0.52 0.00 0.00 175.17 175.26 1f2u n GLU 823 N 5.08 -2.38 0.00 4.34 -0.58 0.63 -4.93 120.64 122.80 1f2u n GLU 823 Ca -0.12 2.12 0.13 0.00 -0.42 0.00 0.00 57.16 58.87 1f2u n GLU 823 Cb 0.47 -5.67 0.44 0.00 -0.57 0.00 0.00 31.44 26.11 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 -0.30 0.49 0.05 3.49 -0.04 -1.26 -4.49 135.00 132.94 1f2u n PRO 824 Ca 0.12 -0.24 0.12 0.00 -0.04 0.00 0.00 63.50 63.46 1f2u n PRO 824 Cb 0.46 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.48 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 -1.05 0.31 -1.56 0.52 -2.24 -1.26 -4.97 114.28 104.03 1f2u n THR 825 Ca 0.11 -0.32 -0.43 0.00 -2.27 0.00 0.00 64.05 61.13 1f2u n THR 825 Cb 0.32 -0.01 -0.00 0.00 -2.10 0.00 0.00 70.33 68.54 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 -2.16 1.12 0.00 -0.78 -0.04 -1.26 -2.36 135.00 129.52 1f2u n PRO 826 Ca 0.02 0.40 0.00 0.00 -0.04 0.00 0.00 63.50 63.87 1f2u n PRO 826 Cb 0.46 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.15 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 -0.19 0.00 -2.82 0.54 4.01 -1.26 -4.95 117.16 112.48 1f2u n TYR 827 Ca 0.10 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.43 1f2u n TYR 827 Cb 0.35 -0.10 -0.04 0.00 -0.31 0.00 0.00 39.34 39.24 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 4.32 0.84 7.72 1.43 -0.99 -4.21 118.68 127.79 1f2u s LEU 828 Ca 0.00 1.46 -0.12 0.00 -1.03 0.00 0.00 54.13 54.44 1f2u s LEU 828 Cb 0.00 -3.40 0.10 0.00 0.03 0.00 0.00 46.19 42.92 1f2u s LEU 828 CO 0.00 -0.26 1.15 1.51 0.23 0.00 0.00 176.35 178.98 1f2u s ASP 829 N 0.98 4.16 0.27 2.29 1.47 -1.26 -4.69 116.67 119.88 1f2u s ASP 829 Ca 0.46 0.93 -0.09 0.00 1.18 0.00 0.00 52.55 55.04 1f2u s ASP 829 Cb -0.19 -1.50 0.43 0.00 -0.34 0.00 0.00 42.92 41.32 1f2u s ASP 829 CO 0.22 -2.14 1.57 -0.33 0.68 0.00 0.00 175.17 175.18 1f2u h GLU 830 N -1.21 0.00 0.08 2.11 5.08 -1.99 -0.20 114.58 118.45 1f2u h GLU 830 Ca -0.48 -0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 57.88 1f2u h GLU 830 Cb 1.32 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.57 1f2u h GLU 830 CO 0.64 0.00 -0.04 1.49 -1.00 0.00 0.00 179.01 180.10 1f2u h GLU 831 N 0.00 -0.11 0.00 2.33 4.81 -2.00 -2.39 114.58 117.23 1f2u h GLU 831 Ca 0.46 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.69 1f2u h GLU 831 Cb 0.71 0.02 -0.00 0.00 0.63 0.00 0.00 28.75 30.11 1f2u h GLU 831 CO -0.96 0.11 -0.04 -0.09 -0.73 0.00 0.00 179.01 177.30 1f2u h ARG 832 N -0.31 0.00 -0.19 1.92 9.65 -1.46 0.27 114.38 124.27 1f2u h ARG 832 Ca -0.01 0.00 -0.08 0.00 -1.10 0.00 0.00 59.98 58.78 1f2u h ARG 832 Cb 0.26 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 28.84 1f2u h ARG 832 CO 0.02 0.04 -0.21 0.00 2.80 0.00 0.00 179.97 182.62 1f2u h ARG 833 N 0.00 0.48 0.65 0.20 3.08 -0.90 -0.98 114.38 116.91 1f2u h ARG 833 Ca -0.00 -0.26 -0.03 0.00 0.07 0.00 0.00 59.98 59.76 1f2u h ARG 833 Cb 0.08 0.01 0.01 0.00 0.08 0.00 0.00 29.97 30.15 1f2u h ARG 833 CO 0.00 0.84 -0.31 0.00 -1.07 0.00 0.00 179.97 179.43 1f2u h ARG 834 N 0.14 -0.84 -0.95 0.04 3.08 -0.73 -2.44 114.38 112.68 1f2u h ARG 834 Ca 0.03 0.06 0.35 0.00 0.07 0.00 0.00 59.98 60.49 1f2u h ARG 834 Cb 0.76 0.19 -0.17 0.00 0.08 0.00 0.00 29.97 30.83 1f2u h ARG 834 CO 0.05 -0.56 0.35 1.17 -1.07 0.00 0.00 179.97 179.91 1f2u n LYS 835 N -4.37 -0.06 -0.03 0.04 3.00 -0.03 0.59 118.16 117.30 1f2u n LYS 835 Ca -0.11 1.35 -0.09 0.00 -0.00 0.00 0.00 58.31 59.47 1f2u n LYS 835 Cb 0.34 -2.33 -0.03 0.00 0.00 0.00 0.00 35.03 33.02 1f2u n LYS 835 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.40 178.65 1f2u h LEU 836 N 0.00 -0.11 -0.60 3.14 5.85 -0.71 -1.50 115.31 121.38 1f2u h LEU 836 Ca 0.73 0.05 0.12 0.00 0.84 0.00 0.00 57.88 59.62 1f2u h LEU 836 Cb 1.82 0.09 -0.12 0.00 0.37 0.00 0.00 40.66 42.83 1f2u h LEU 836 CO -0.79 -0.03 -0.21 0.40 -0.34 0.00 0.00 178.44 177.47 1f2u h ILE 837 N 0.03 0.31 -0.45 4.05 2.04 0.49 0.17 117.51 124.16 1f2u h ILE 837 Ca 0.09 0.00 0.09 0.00 1.00 0.00 0.00 64.86 66.04 1f2u h ILE 837 Cb 0.12 0.31 -0.08 0.00 -0.74 0.00 0.00 36.82 36.43 1f2u h ILE 837 CO -0.17 0.00 -0.03 0.74 0.00 0.00 0.00 178.15 178.70 1f2u h THR 838 N -0.06 0.63 0.00 -0.27 2.02 -1.08 0.41 112.91 114.55 1f2u h THR 838 Ca 0.28 -0.03 -0.00 0.00 0.77 0.00 0.00 66.41 67.43 1f2u h THR 838 Cb 0.49 0.54 -0.00 0.00 -1.74 0.00 0.00 68.15 67.44 1f2u h THR 838 CO -0.65 0.01 -0.01 0.40 0.37 0.00 0.00 175.52 175.64 1f2u h ILE 839 N 0.08 0.21 0.22 3.11 2.04 0.20 -3.13 117.51 120.24 1f2u h ILE 839 Ca 0.22 -0.08 -0.01 0.00 1.00 0.00 0.00 64.86 65.99 1f2u h ILE 839 Cb 0.33 1.06 0.00 0.00 -0.74 0.00 0.00 36.82 37.48 1f2u h ILE 839 CO -0.40 0.01 -0.11 0.24 0.00 0.00 0.00 178.15 177.90 1f2u h MET 840 N 0.00 -0.29 -1.72 2.37 2.86 0.20 -2.16 114.93 116.19 1f2u h MET 840 Ca -0.00 0.02 -0.55 0.00 -2.06 0.00 0.00 59.70 57.11 1f2u h MET 840 Cb 0.06 0.07 -0.21 0.00 0.06 0.00 0.00 31.60 31.58 1f2u h MET 840 CO 0.00 0.08 0.62 -1.91 1.06 0.00 0.00 176.91 176.76 1f2u n GLU 841 N -4.99 2.38 0.00 1.72 2.13 -1.08 -1.24 120.64 119.57 1f2u n GLU 841 Ca -0.08 -2.57 0.00 0.00 0.66 0.00 0.00 57.16 55.17 1f2u n GLU 841 Cb 0.25 -2.07 0.00 0.00 0.27 0.00 0.00 31.44 29.89 1f2u n GLU 841 CO 0.00 0.00 0.00 -2.13 -0.41 0.00 0.00 177.13 174.59 1f2u n ARG 842 N 0.15 0.10 0.00 5.31 0.63 -1.22 -4.90 116.66 116.73 1f2u n ARG 842 Ca 0.48 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.41 1f2u n ARG 842 Cb 0.51 -0.54 0.00 0.00 0.45 0.00 0.00 32.46 32.88 1f2u n ARG 842 CO 0.00 0.00 0.00 0.66 -2.51 0.00 0.00 177.63 175.78 1f2u n TYR 843 N -1.23 0.00 0.22 -0.14 4.02 -0.81 -4.70 117.16 114.52 1f2u n TYR 843 Ca 0.00 0.00 0.10 0.00 -0.01 0.00 0.00 57.90 57.99 1f2u n TYR 843 Cb 0.04 0.01 0.47 0.00 -0.02 0.00 0.00 39.34 39.84 1f2u n TYR 843 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 176.86 175.74 1f2u n LEU 844 N -2.41 0.48 -0.74 7.72 7.94 -0.37 -1.16 117.00 128.46 1f2u n LEU 844 Ca 0.00 0.69 0.11 0.00 -1.11 0.00 0.00 56.01 55.70 1f2u n LEU 844 Cb 0.41 -0.70 0.33 0.00 0.53 0.00 0.00 43.42 43.98 1f2u n LEU 844 CO 0.00 -0.75 0.75 0.29 -1.11 0.00 0.00 177.39 176.57 1f2u n LYS 845 N -2.11 1.98 -0.11 1.96 5.02 -1.10 -3.84 118.16 119.97 1f2u n LYS 845 Ca -0.00 -1.46 0.12 0.00 -2.02 0.00 0.00 58.31 54.94 1f2u n LYS 845 Cb 0.09 -1.44 0.16 0.00 -0.02 0.00 0.00 35.03 33.82 1f2u n LYS 845 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 1f2u n LYS 846 N 0.70 2.39 -3.95 1.97 4.81 -0.31 -4.85 118.16 118.93 1f2u n LYS 846 Ca 0.17 -2.12 -0.35 0.00 -0.87 0.00 0.00 58.31 55.14 1f2u n LYS 846 Cb 0.43 -1.48 -0.10 0.00 0.02 0.00 0.00 35.03 33.89 1f2u n LYS 846 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1f2u s ILE 847 N -1.68 4.69 0.06 3.15 1.01 -1.25 -5.00 121.20 122.19 1f2u s ILE 847 Ca 0.34 -0.06 -0.12 0.00 0.00 0.00 0.00 60.65 60.80 1f2u s ILE 847 Cb 0.21 -3.13 -0.03 0.00 0.01 0.00 0.00 42.46 39.52 1f2u s ILE 847 CO 0.30 0.42 1.05 -2.65 0.00 0.00 0.00 174.94 174.07 1f2u n PRO 848 N 3.90 -0.18 -4.33 2.79 -0.02 -1.23 -4.50 135.00 131.44 1f2u n PRO 848 Ca -0.16 1.04 -0.20 0.00 -2.02 0.00 0.00 63.50 62.16 1f2u n PRO 848 Cb 0.52 -1.54 -0.16 0.00 -0.02 0.00 0.00 33.50 32.30 1f2u n PRO 848 CO 0.00 0.00 0.00 -1.14 1.98 0.00 0.00 175.50 176.34 1f2u s GLN 849 N -4.15 0.90 -0.05 -0.52 0.74 -0.15 -5.06 119.66 111.38 1f2u s GLN 849 Ca -0.05 -0.26 0.00 0.00 0.05 0.00 0.00 55.36 55.11 1f2u s GLN 849 Cb 0.04 -0.85 0.02 0.00 1.10 0.00 0.00 33.01 33.33 1f2u s GLN 849 CO 0.25 0.08 -0.02 0.08 -0.55 0.00 0.00 175.29 175.12 1f2u s VAL 850 N 0.30 0.40 -0.30 1.34 1.01 -1.26 -1.56 120.40 120.33 1f2u s VAL 850 Ca -0.04 -0.01 -0.07 0.00 0.00 0.00 0.00 61.98 61.85 1f2u s VAL 850 Cb -0.09 -0.48 0.01 0.00 0.00 0.00 0.00 36.38 35.82 1f2u s VAL 850 CO 0.00 0.21 0.09 -0.63 0.00 0.00 0.00 175.10 174.77 1f2u s ILE 851 N 1.18 4.02 0.09 2.22 1.01 0.54 -4.96 121.20 125.30 1f2u s ILE 851 Ca -0.07 -0.70 0.02 0.00 0.00 0.00 0.00 60.65 59.90 1f2u s ILE 851 Cb -0.14 -3.08 -0.04 0.00 0.01 0.00 0.00 42.46 39.21 1f2u s ILE 851 CO -0.02 0.06 0.20 -0.76 0.00 0.00 0.00 174.94 174.42 1f2u s LEU 852 N 1.50 4.20 -0.01 2.97 1.02 -1.26 -1.24 118.68 125.87 1f2u s LEU 852 Ca 0.03 0.16 0.00 0.00 0.02 0.00 0.00 54.13 54.34 1f2u s LEU 852 Cb -0.17 -2.81 0.02 0.00 0.02 0.00 0.00 46.19 43.24 1f2u s LEU 852 CO 0.03 0.14 0.01 -0.69 0.02 0.00 0.00 176.35 175.86 1f2u s VAL 853 N -1.56 -0.02 0.03 -1.59 1.01 -0.60 -4.95 120.40 112.72 1f2u s VAL 853 Ca 0.33 0.11 -0.29 0.00 0.00 0.00 0.00 61.98 62.14 1f2u s VAL 853 Cb -0.12 -0.05 0.10 0.00 0.00 0.00 0.00 36.38 36.31 1f2u s VAL 853 CO 0.27 0.05 1.11 -0.55 0.00 0.00 0.00 175.10 175.97 1f2u s SER 854 N 0.55 -0.15 0.00 3.32 0.15 -1.26 -0.27 113.70 116.05 1f2u s SER 854 Ca -0.05 -0.21 0.14 0.00 0.70 0.00 0.00 55.95 56.54 1f2u s SER 854 Cb -0.07 0.31 -0.05 0.00 -1.71 0.00 0.00 66.02 64.51 1f2u s SER 854 CO -0.02 -0.56 0.74 0.00 1.20 0.00 0.00 173.24 174.61 1f2u n HIS 855 N -0.41 0.00 -2.77 3.44 1.44 -1.26 -4.91 115.22 110.76 1f2u n HIS 855 Ca -0.07 0.00 -0.43 0.00 -2.01 0.00 0.00 57.72 55.22 1f2u n HIS 855 Cb 0.61 0.00 -0.04 0.00 0.12 0.00 0.00 29.99 30.69 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 -1.92 6.41 0.21 4.39 2.15 -1.26 -4.88 116.67 121.78 1f2u s ASP 856 Ca 0.10 -0.11 0.20 0.00 0.43 0.00 0.00 52.55 53.17 1f2u s ASP 856 Cb 0.11 -2.47 0.89 0.00 -0.30 0.00 0.00 42.92 41.16 1f2u s ASP 856 CO 0.42 -1.24 1.60 -0.62 -0.17 0.00 0.00 175.17 175.16 1f2u n GLU 857 N 7.63 0.14 0.25 4.34 -0.58 -1.26 -2.75 120.64 128.40 1f2u n GLU 857 Ca 0.05 0.45 0.11 0.00 -0.42 0.00 0.00 57.16 57.36 1f2u n GLU 857 Cb 0.48 -1.81 0.62 0.00 -0.57 0.00 0.00 31.44 30.17 1f2u n GLU 857 CO 0.00 0.00 0.00 1.49 -0.48 0.00 0.00 177.13 178.14 1f2u h GLU 858 N 0.00 0.00 0.00 3.49 4.81 -2.02 -2.15 114.58 118.72 1f2u h GLU 858 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1f2u h GLU 858 Cb 0.23 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.61 1f2u h GLU 858 CO 0.00 0.17 0.00 1.28 -0.73 0.00 0.00 179.01 179.73 1f2u n LEU 859 N -3.55 0.00 0.23 1.64 4.77 -1.11 -3.39 117.00 115.60 1f2u n LEU 859 Ca -0.01 0.00 0.16 0.00 -0.03 0.00 0.00 56.01 56.13 1f2u n LEU 859 Cb 0.31 0.00 0.76 0.00 -2.33 0.00 0.00 43.42 42.17 1f2u n LEU 859 CO 0.31 0.00 0.97 0.50 -1.33 0.00 0.00 177.39 177.84 1f2u h LYS 860 N 0.00 0.00 0.00 3.23 3.64 -1.61 -3.15 116.57 118.69 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 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1f2u h LYS 860 CO 0.00 0.00 -0.03 -0.44 -2.27 0.00 0.00 179.45 176.71 1f2u h ASP 861 N 0.00 0.00 0.00 4.20 3.32 -1.80 -3.34 116.42 118.79 1f2u h ASP 861 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1f2u h ASP 861 Cb 0.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.75 1f2u h ASP 861 CO 0.00 0.32 0.00 0.00 -1.72 0.00 0.00 179.24 177.84 1f2u n ALA 862 N -2.53 1.15 -2.66 3.45 0.00 -1.19 -4.74 120.51 113.99 1f2u n ALA 862 Ca -0.00 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.21 1f2u n ALA 862 Cb 0.01 -1.00 -0.06 0.00 0.00 0.00 0.00 19.45 18.40 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 -0.72 3.38 -0.27 0.00 0.00 -1.24 -4.76 121.76 118.14 1f2u s ALA 863 Ca 0.00 -1.63 -0.06 0.00 0.00 0.00 0.00 51.96 50.28 1f2u s ALA 863 Cb 0.00 -0.93 -0.15 0.00 0.00 0.00 0.00 23.12 22.04 1f2u s ALA 863 CO 0.00 0.20 -0.28 -0.25 0.00 0.00 0.00 175.76 175.44 1f2u n ASP 864 N -1.05 1.97 -4.13 0.00 8.00 -1.26 -4.94 116.55 115.14 1f2u n ASP 864 Ca -0.06 0.09 -0.25 0.00 0.71 0.00 0.00 54.79 55.27 1f2u n ASP 864 Cb 0.59 -0.61 -0.16 0.00 -0.02 0.00 0.00 41.12 40.93 1f2u n ASP 864 CO 0.00 0.00 0.00 -1.00 -0.39 0.00 0.00 177.20 175.81 1f2u s HIS 865 N -2.51 1.63 -0.06 1.24 3.76 -1.26 -4.92 115.29 113.16 1f2u s HIS 865 Ca -0.37 -0.44 0.04 0.00 -0.15 0.00 0.00 55.06 54.15 1f2u s HIS 865 Cb 0.12 -1.10 -0.00 0.00 1.11 0.00 0.00 32.58 32.71 1f2u s HIS 865 CO 0.55 -0.14 -0.20 0.08 -0.85 0.00 0.00 174.74 174.18 1f2u s VAL 866 N -0.02 1.69 -0.05 -0.90 1.01 -1.13 -4.95 120.40 116.06 1f2u s VAL 866 Ca -0.02 -0.84 0.02 0.00 0.00 0.00 0.00 61.98 61.14 1f2u s VAL 866 Cb -0.11 -1.46 0.01 0.00 0.00 0.00 0.00 36.38 34.82 1f2u s VAL 866 CO 0.02 0.48 -0.11 -0.63 0.00 0.00 0.00 175.10 174.85 1f2u s ILE 867 N 0.14 1.03 0.02 2.22 1.01 -1.26 -1.15 121.20 123.21 1f2u s ILE 867 Ca -0.09 -0.45 -0.04 0.00 0.00 0.00 0.00 60.65 60.08 1f2u s ILE 867 Cb -0.14 -0.93 -0.04 0.00 0.01 0.00 0.00 42.46 41.35 1f2u s ILE 867 CO 0.04 0.32 0.23 -0.13 0.00 0.00 0.00 174.94 175.41 1f2u s ARG 868 N 0.48 3.50 -0.06 2.79 0.52 -0.23 -4.96 118.95 120.99 1f2u s ARG 868 Ca -0.10 -0.24 0.01 0.00 -0.52 0.00 0.00 55.73 54.88 1f2u s ARG 868 Cb -0.13 -3.06 0.02 0.00 0.52 0.00 0.00 34.95 32.30 1f2u s ARG 868 CO 0.02 0.63 -0.06 -1.50 0.02 0.00 0.00 175.30 174.42 1f2u s ILE 869 N -1.38 0.71 0.17 1.52 2.07 -1.26 -1.21 121.20 121.81 1f2u s ILE 869 Ca 0.30 -0.19 0.03 0.00 -1.41 0.00 0.00 60.65 59.38 1f2u s ILE 869 Cb -0.13 -0.72 -0.05 0.00 0.13 0.00 0.00 42.46 41.70 1f2u s ILE 869 CO 0.20 0.27 -0.05 -0.94 -1.91 0.00 0.00 174.94 172.51 1f2u s SER 870 N 1.05 1.61 -0.71 4.50 1.04 -0.63 -4.93 113.70 115.63 1f2u s SER 870 Ca -0.09 -1.10 -0.11 0.00 0.48 0.00 0.00 55.95 55.14 1f2u s SER 870 Cb -0.14 0.03 0.18 0.00 0.10 0.00 0.00 66.02 66.20 1f2u s SER 870 CO -0.00 -0.44 0.61 -0.22 0.98 0.00 0.00 173.24 174.17 1f2u s LEU 871 N -3.19 6.22 -0.36 2.42 2.96 -1.26 0.15 118.68 125.61 1f2u s LEU 871 Ca 0.21 -2.55 -0.14 0.00 -0.22 0.00 0.00 54.13 51.43 1f2u s LEU 871 Cb 0.04 -2.10 -0.01 0.00 0.50 0.00 0.00 46.19 44.63 1f2u s LEU 871 CO 0.03 -0.57 0.27 -1.61 -1.32 0.00 0.00 176.35 173.15 1f2u s GLU 872 N 0.39 3.34 -0.75 1.98 2.02 0.10 -4.62 118.70 121.16 1f2u s GLU 872 Ca 0.15 -0.73 -0.01 0.00 0.02 0.00 0.00 54.97 54.39 1f2u s GLU 872 Cb -0.16 -3.86 0.00 0.00 0.10 0.00 0.00 34.13 30.21 1f2u s GLU 872 CO -0.05 -0.55 0.66 0.09 0.02 0.00 0.00 175.26 175.43 1f2u n ASN 873 N 5.16 -6.75 0.00 -0.19 4.13 -1.26 -2.24 115.26 114.10 1f2u n ASN 873 Ca -0.12 -0.36 0.00 0.00 1.68 0.00 0.00 54.58 55.78 1f2u n ASN 873 Cb 0.49 -4.00 0.00 0.00 -1.54 0.00 0.00 39.78 34.73 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 -1.65 0.42 3.00 7.41 0.00 -1.26 -4.94 105.19 108.18 1f2u n GLY 874 Ca -0.11 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.33 0.52 0.29 1.61 0.01 -0.95 -5.13 113.70 107.72 1f2u s SER 875 Ca 0.00 -0.44 -0.29 0.00 1.31 0.00 0.00 55.95 56.53 1f2u s SER 875 Cb 0.00 0.05 -0.10 0.00 0.21 0.00 0.00 66.02 66.18 1f2u s SER 875 CO 0.00 -0.20 1.13 -0.44 0.41 0.00 0.00 173.24 174.15 1f2u s SER 876 N -1.25 7.15 -0.17 2.44 0.01 -1.26 0.00 113.70 120.63 1f2u s SER 876 Ca -0.10 2.34 0.00 0.00 1.31 0.00 0.00 55.95 59.50 1f2u s SER 876 Cb -0.08 -2.63 0.04 0.00 0.21 0.00 0.00 66.02 63.55 1f2u s SER 876 CO -0.00 -0.23 -0.09 -0.75 0.41 0.00 0.00 173.24 172.58 1f2u s LYS 877 N -1.56 1.82 -0.26 12.44 2.20 0.12 -4.86 119.74 129.65 1f2u s LYS 877 Ca 0.46 -0.60 -0.14 0.00 -0.36 0.00 0.00 55.97 55.33 1f2u s LYS 877 Cb -0.33 -2.12 -0.04 0.00 -1.51 0.00 0.00 37.83 33.83 1f2u s LYS 877 CO 0.43 -0.37 0.32 0.08 -0.36 0.00 0.00 175.35 175.45 1f2u s VAL 878 N 1.53 5.22 -0.10 4.02 1.01 -1.26 -1.60 120.40 129.23 1f2u s VAL 878 Ca 0.01 0.48 0.03 0.00 0.00 0.00 0.00 61.98 62.51 1f2u s VAL 878 Cb -0.15 -3.65 -0.01 0.00 0.00 0.00 0.00 36.38 32.57 1f2u s VAL 878 CO -0.09 0.21 -0.19 -0.70 0.00 0.00 0.00 175.10 174.34 1f2u s GLU 879 N 1.76 3.01 0.09 2.72 2.12 -0.35 -4.98 118.70 123.07 1f2u s GLU 879 Ca 0.13 -0.79 -0.23 0.00 0.36 0.00 0.00 54.97 54.44 1f2u s GLU 879 Cb -0.15 -2.41 -0.07 0.00 0.26 0.00 0.00 34.13 31.76 1f2u s GLU 879 CO 0.09 0.29 0.70 0.08 -0.54 0.00 0.00 175.26 175.88 1f2u s VAL 880 N 0.11 4.62 0.00 3.70 1.01 -1.26 -1.07 120.40 127.51 1f2u s VAL 880 Ca -0.09 1.51 0.00 0.00 0.00 0.00 0.00 61.98 63.40 1f2u s VAL 880 Cb -0.15 -4.05 0.00 0.00 0.00 0.00 0.00 36.38 32.18 1f2u s VAL 880 CO 0.06 0.47 0.00 0.52 0.00 0.00 0.00 175.10 176.15 1f2u n VAL 881 N 2.10 0.00 0.00 2.92 0.31 -0.30 -4.94 118.33 118.42 1f2u n VAL 881 Ca -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.27 1f2u n VAL 881 Cb 0.50 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.43 1f2u n VAL 881 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27