#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fup h PRO 841 N 0.00 0.37 -0.02 0.11 0.11 -2.03 -1.97 132.00 128.57 3fup h PRO 841 Ca 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 66.09 3fup h PRO 841 Cb 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 31.03 3fup h PRO 841 CO 0.00 0.24 0.00 -2.37 -0.21 0.00 0.00 178.00 175.66 3fup n THR 842 N -4.47 0.03 -3.80 -1.15 5.66 -1.26 -4.64 114.28 104.65 3fup n THR 842 Ca 0.12 -0.06 -0.36 0.00 -3.05 0.00 0.00 64.05 60.69 3fup n THR 842 Cb 0.46 -0.21 -0.12 0.00 -1.55 0.00 0.00 70.33 68.92 3fup n THR 842 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 175.07 170.92 3fup s GLN 843 N -1.97 2.17 0.47 1.09 -1.52 -0.74 -1.38 119.66 117.77 3fup s GLN 843 Ca 0.35 -1.63 0.05 0.00 -1.95 0.00 0.00 55.36 52.19 3fup s GLN 843 Cb 0.17 -3.49 0.02 0.00 -0.22 0.00 0.00 33.01 29.49 3fup s GLN 843 CO 0.28 -0.93 0.65 -0.06 -0.25 0.00 0.00 175.29 174.98 3fup s PHE 844 N 1.20 2.83 -0.40 0.91 0.08 -0.30 -4.88 117.98 117.42 3fup s PHE 844 Ca 0.04 -0.25 0.02 0.00 0.12 0.00 0.00 56.93 56.87 3fup s PHE 844 Cb -0.22 -2.53 0.16 0.00 -0.57 0.00 0.00 43.02 39.86 3fup s PHE 844 CO -0.03 -0.60 0.29 -2.00 -0.10 0.00 0.00 175.22 172.78 3fup s GLU 845 N -4.51 0.82 0.18 0.44 2.56 -1.26 -4.14 118.70 112.78 3fup s GLU 845 Ca 0.56 -1.83 0.03 0.00 0.00 0.00 0.00 54.97 53.73 3fup s GLU 845 Cb -0.10 -1.47 0.49 0.00 2.00 0.00 0.00 34.13 35.05 3fup s GLU 845 CO 0.35 -1.30 0.87 -1.91 -0.56 0.00 0.00 175.26 172.70 3fup n GLU 846 N 3.33 -0.04 0.00 4.30 4.07 -1.26 0.16 120.64 131.20 3fup n GLU 846 Ca 0.22 0.81 0.03 0.00 -0.06 0.00 0.00 57.16 58.15 3fup n GLU 846 Cb 0.43 -1.33 0.13 0.00 -0.06 0.00 0.00 31.44 30.61 3fup n GLU 846 CO 0.00 0.00 0.00 0.54 -0.06 0.00 0.00 177.13 177.61 3fup n ARG 847 N -4.59 0.08 0.00 5.31 1.74 -1.26 -2.15 116.66 115.79 3fup n ARG 847 Ca 0.15 0.21 0.03 0.00 -0.77 0.00 0.00 57.85 57.47 3fup n ARG 847 Cb 0.48 -1.50 0.03 0.00 -1.02 0.00 0.00 32.46 30.45 3fup n ARG 847 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 3fup n HIS 848 N -1.25 0.00 -3.36 -1.55 8.25 0.43 -4.97 115.22 112.77 3fup n HIS 848 Ca 0.03 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.05 3fup n HIS 848 Cb 0.04 0.00 -0.08 0.00 1.12 0.00 0.00 29.99 31.07 3fup n HIS 848 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 3fup s LEU 849 N -0.61 5.39 -0.30 2.41 2.96 -0.91 -0.23 118.68 127.39 3fup s LEU 849 Ca 0.08 -1.15 -0.18 0.00 -0.22 0.00 0.00 54.13 52.66 3fup s LEU 849 Cb 0.05 -2.23 -0.02 0.00 0.50 0.00 0.00 46.19 44.49 3fup s LEU 849 CO 0.09 -0.64 0.49 -0.54 -1.32 0.00 0.00 176.35 174.43 3fup s LYS 850 N 1.82 3.87 0.14 1.98 1.02 0.39 -4.87 119.74 124.10 3fup s LYS 850 Ca 0.06 0.08 -0.31 0.00 0.02 0.00 0.00 55.97 55.83 3fup s LYS 850 Cb -0.22 -3.72 -0.08 0.00 -0.52 0.00 0.00 37.83 33.29 3fup s LYS 850 CO 0.08 -0.47 1.29 0.12 -0.92 0.00 0.00 175.35 175.46 3fup s PHE 851 N 2.32 3.32 -0.04 3.18 5.36 -1.26 -0.44 117.98 130.43 3fup s PHE 851 Ca 0.19 1.19 -0.06 0.00 -0.96 0.00 0.00 56.93 57.29 3fup s PHE 851 Cb -0.16 -3.56 -0.03 0.00 -0.34 0.00 0.00 43.02 38.94 3fup s PHE 851 CO 0.11 -1.78 -0.14 1.28 -1.46 0.00 0.00 175.22 173.24 3fup n LEU 852 N 3.30 1.23 -3.75 6.12 4.77 0.16 -4.93 117.00 123.91 3fup n LEU 852 Ca 0.08 0.19 -0.05 0.00 -0.03 0.00 0.00 56.01 56.20 3fup n LEU 852 Cb 0.44 -0.44 -0.02 0.00 -2.33 0.00 0.00 43.42 41.07 3fup n LEU 852 CO 0.57 -0.34 0.65 0.00 -1.33 0.00 0.00 177.39 176.94 3fup s GLN 853 N -2.30 1.30 0.27 3.23 -2.07 -1.03 -4.98 119.66 114.08 3fup s GLN 853 Ca -0.12 -0.70 -0.29 0.00 -1.82 0.00 0.00 55.36 52.43 3fup s GLN 853 Cb 0.03 0.46 -0.09 0.00 -1.09 0.00 0.00 33.01 32.31 3fup s GLN 853 CO 0.17 -0.59 1.00 -1.14 -1.32 0.00 0.00 175.29 173.41 3fup s GLN 854 N -3.43 4.71 -0.14 9.60 2.00 -1.26 0.12 119.66 131.26 3fup s GLN 854 Ca 0.11 1.57 0.09 0.00 -2.00 0.00 0.00 55.36 55.13 3fup s GLN 854 Cb -0.02 -3.14 -0.15 0.00 0.80 0.00 0.00 33.01 30.49 3fup s GLN 854 CO 0.02 0.35 -0.01 1.28 -0.50 0.00 0.00 175.29 176.43 3fup n LEU 855 N 1.18 0.77 0.00 3.68 4.77 0.90 -4.77 117.00 123.53 3fup n LEU 855 Ca -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 56.01 55.95 3fup n LEU 855 Cb 0.47 0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.65 3fup n LEU 855 CO 0.50 0.45 0.00 0.61 -1.33 0.00 0.00 177.39 177.63 3fup n GLY 856 N 2.30 -0.71 3.20 -0.72 0.00 -0.73 -4.97 105.19 103.55 3fup n GLY 856 Ca -0.24 -1.02 -0.18 0.00 0.00 0.00 0.00 46.02 44.58 3fup n GLY 856 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3fup s LYS 857 N -2.00 0.91 0.00 1.61 1.02 -1.26 -0.63 119.74 119.39 3fup s LYS 857 Ca 0.00 -1.10 0.00 0.00 0.02 0.00 0.00 55.97 54.89 3fup s LYS 857 Cb 0.00 -0.82 0.00 0.00 -0.52 0.00 0.00 37.83 36.49 3fup s LYS 857 CO 0.00 0.17 0.00 0.41 -0.92 0.00 0.00 175.35 175.01 3fup n GLY 858 N 0.88 7.08 0.18 -3.33 0.00 0.24 -4.91 105.19 105.33 3fup n GLY 858 Ca -0.18 -1.99 -0.18 0.00 0.00 0.00 0.00 46.02 43.66 3fup n GLY 858 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 3fup h ASN 859 N 0.00 0.77 0.00 1.61 -0.26 -2.02 -3.37 115.58 112.32 3fup h ASN 859 Ca 0.00 -0.63 0.00 0.00 -0.56 0.00 0.00 56.30 55.11 3fup h ASN 859 Cb 0.00 -0.24 0.00 0.00 -1.06 0.00 0.00 38.32 37.02 3fup h ASN 859 CO 0.00 1.43 0.00 0.49 -1.06 0.00 0.00 177.43 178.29 3fup n PHE 860 N -3.81 0.00 -3.83 1.19 3.72 -1.26 -4.93 117.46 108.55 3fup n PHE 860 Ca -0.10 -0.36 -0.09 0.00 -0.05 0.00 0.00 57.45 56.85 3fup n PHE 860 Cb 0.88 -0.04 0.02 0.00 -0.94 0.00 0.00 39.48 39.40 3fup n PHE 860 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 176.76 176.91 3fup s GLY 861 N -0.72 0.43 -0.21 1.37 0.00 -1.26 0.30 107.32 107.24 3fup s GLY 861 Ca 0.00 -0.79 -0.27 0.00 0.00 0.00 0.00 44.72 43.66 3fup s GLY 861 CO 0.00 -0.35 0.80 -0.45 0.00 0.00 0.00 173.10 173.10 3fup s SER 862 N -3.08 -0.63 -0.08 1.64 0.15 -0.17 0.83 113.70 112.37 3fup s SER 862 Ca 0.16 1.06 0.05 0.00 0.70 0.00 0.00 55.95 57.92 3fup s SER 862 Cb -0.05 1.02 -0.00 0.00 -1.71 0.00 0.00 66.02 65.28 3fup s SER 862 CO 0.12 -0.33 -0.24 -0.69 1.20 0.00 0.00 173.24 173.31 3fup s VAL 863 N -0.16 1.98 0.10 4.45 1.01 0.20 0.66 120.40 128.64 3fup s VAL 863 Ca -0.02 -1.00 0.07 0.00 0.00 0.00 0.00 61.98 61.03 3fup s VAL 863 Cb -0.03 -1.70 -0.03 0.00 0.00 0.00 0.00 36.38 34.61 3fup s VAL 863 CO 0.02 0.55 -0.19 -1.61 0.00 0.00 0.00 175.10 173.87 3fup s GLU 864 N 0.13 1.06 -0.34 2.72 2.02 -0.56 -0.07 118.70 123.66 3fup s GLU 864 Ca -0.12 -1.14 -0.21 0.00 0.02 0.00 0.00 54.97 53.52 3fup s GLU 864 Cb -0.16 -1.23 0.00 0.00 0.10 0.00 0.00 34.13 32.85 3fup s GLU 864 CO 0.06 0.28 0.68 1.41 0.02 0.00 0.00 175.26 177.71 3fup s MET 865 N -1.98 3.79 0.02 1.61 -2.45 0.33 -1.51 119.30 119.11 3fup s MET 865 Ca 0.05 0.23 0.04 0.00 -1.25 0.00 0.00 55.69 54.76 3fup s MET 865 Cb -0.09 -3.78 -0.02 0.00 1.25 0.00 0.00 34.83 32.19 3fup s MET 865 CO 0.04 -0.70 -0.12 0.00 1.05 0.00 0.00 175.02 175.29 3fup s ARG 867 N -0.82 4.05 -0.43 0.00 3.52 0.42 0.05 118.95 125.74 3fup s ARG 867 Ca 0.01 -0.20 -0.29 0.00 -0.13 0.00 0.00 55.73 55.13 3fup s ARG 867 Cb -0.06 -3.58 0.03 0.00 -1.56 0.00 0.00 34.95 29.77 3fup s ARG 867 CO 0.01 -0.04 1.11 -0.47 -0.81 0.00 0.00 175.30 175.10 3fup s TYR 868 N 1.35 2.92 -0.44 5.12 5.04 -1.01 0.15 117.35 130.48 3fup s TYR 868 Ca 0.09 0.84 0.07 0.00 -2.44 0.00 0.00 57.07 55.64 3fup s TYR 868 Cb -0.14 -4.20 0.23 0.00 0.35 0.00 0.00 41.96 38.20 3fup s TYR 868 CO 0.07 -1.12 0.52 -3.47 -1.34 0.00 0.00 175.55 170.21 3fup n ASP 869 N 7.53 0.64 0.21 4.32 2.03 0.68 -3.25 116.55 128.71 3fup n ASP 869 Ca 0.12 -2.76 0.06 0.00 0.52 0.00 0.00 54.79 52.73 3fup n ASP 869 Cb 0.48 -0.63 0.48 0.00 -0.72 0.00 0.00 41.12 40.73 3fup n ASP 869 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 3fup h PRO 870 N 4.33 0.00 0.00 -0.67 0.11 -1.94 -1.73 132.00 132.10 3fup h PRO 870 Ca 0.12 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.23 3fup h PRO 870 Cb 0.85 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.96 3fup h PRO 870 CO 0.50 0.28 -0.15 -0.07 -0.21 0.00 0.00 178.00 178.35 3fup h LEU 871 N 0.00 0.00 0.61 2.35 3.38 -1.95 -3.47 115.31 116.23 3fup h LEU 871 Ca -0.00 -0.02 -0.26 0.00 0.09 0.00 0.00 57.88 57.68 3fup h LEU 871 Cb 0.58 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 41.23 3fup h LEU 871 CO 0.04 0.01 -0.24 0.00 0.09 0.00 0.00 178.44 178.34 3fup n GLN 872 N -2.60 -1.34 -0.22 1.13 1.13 -0.65 -4.80 117.38 110.03 3fup n GLN 872 Ca 0.04 0.93 0.07 0.00 -1.94 0.00 0.00 57.00 56.11 3fup n GLN 872 Cb 0.48 -5.17 0.19 0.00 0.11 0.00 0.00 30.24 25.85 3fup n GLN 872 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 3fup n ASP 873 N -0.83 3.16 0.00 1.08 5.68 -1.26 -4.97 116.55 119.41 3fup n ASP 873 Ca -0.13 -1.97 0.00 0.00 -0.50 0.00 0.00 54.79 52.19 3fup n ASP 873 Cb 0.53 -0.29 0.00 0.00 -1.14 0.00 0.00 41.12 40.23 3fup n ASP 873 CO 0.00 0.00 0.00 -3.20 -1.33 0.00 0.00 177.20 172.67 3fup n ASN 874 N 0.86 -2.75 0.00 -1.12 2.85 -1.26 -4.83 115.26 109.01 3fup n ASN 874 Ca 0.15 0.00 0.10 0.00 -0.11 0.00 0.00 54.58 54.72 3fup n ASN 874 Cb 0.48 -0.91 0.56 0.00 1.24 0.00 0.00 39.78 41.15 3fup n ASN 874 CO 0.00 0.00 0.00 0.35 -2.11 0.00 0.00 177.26 175.50 3fup n THR 875 N -2.64 0.20 -2.44 -0.44 -2.24 -1.26 -4.91 114.28 100.56 3fup n THR 875 Ca 0.00 0.05 -0.30 0.00 -2.27 0.00 0.00 64.05 61.54 3fup n THR 875 Cb 0.07 -0.72 -0.01 0.00 -2.10 0.00 0.00 70.33 67.57 3fup n THR 875 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3fup s GLY 876 N -2.30 1.71 0.23 3.38 0.00 -1.26 -5.05 107.32 104.03 3fup s GLY 876 Ca 0.25 -0.24 0.03 0.00 0.00 0.00 0.00 44.72 44.75 3fup s GLY 876 CO 0.28 -0.03 0.38 -0.54 0.00 0.00 0.00 173.10 173.18 3fup s GLU 877 N -4.59 3.46 -0.09 2.90 2.02 -1.20 -4.76 118.70 116.43 3fup s GLU 877 Ca 0.52 -0.60 -0.13 0.00 0.02 0.00 0.00 54.97 54.78 3fup s GLU 877 Cb -0.10 -2.86 -0.05 0.00 0.10 0.00 0.00 34.13 31.22 3fup s GLU 877 CO 0.43 0.40 0.32 0.08 0.02 0.00 0.00 175.26 176.50 3fup s VAL 878 N -1.97 5.24 0.08 2.63 1.01 -1.26 -2.39 120.40 123.73 3fup s VAL 878 Ca 0.36 0.61 0.04 0.00 0.00 0.00 0.00 61.98 62.98 3fup s VAL 878 Cb -0.10 -3.63 -0.03 0.00 0.00 0.00 0.00 36.38 32.62 3fup s VAL 878 CO 0.30 0.50 -0.10 0.68 0.00 0.00 0.00 175.10 176.47 3fup s VAL 879 N -0.36 0.87 -0.12 2.92 -7.23 0.11 -3.86 120.40 112.73 3fup s VAL 879 Ca 0.19 -1.42 -0.17 0.00 -1.81 0.00 0.00 61.98 58.78 3fup s VAL 879 Cb -0.14 -1.10 -0.04 0.00 0.56 0.00 0.00 36.38 35.66 3fup s VAL 879 CO 0.08 -0.44 0.43 0.00 -0.31 0.00 0.00 175.10 174.86 3fup s ALA 880 N -1.90 3.52 -0.26 1.32 0.00 -0.36 -1.03 121.76 123.04 3fup s ALA 880 Ca -0.00 -0.25 -0.01 0.00 0.00 0.00 0.00 51.96 51.70 3fup s ALA 880 Cb -0.06 -2.57 0.04 0.00 0.00 0.00 0.00 23.12 20.52 3fup s ALA 880 CO 0.01 0.06 -0.06 0.08 0.00 0.00 0.00 175.76 175.85 3fup s VAL 881 N 0.43 2.75 -0.17 0.00 1.01 -0.57 0.17 120.40 124.02 3fup s VAL 881 Ca 0.24 -1.20 -0.26 0.00 0.00 0.00 0.00 61.98 60.76 3fup s VAL 881 Cb -0.15 -2.46 -0.01 0.00 0.00 0.00 0.00 36.38 33.76 3fup s VAL 881 CO 0.09 0.11 0.88 -0.75 0.00 0.00 0.00 175.10 175.43 3fup s LYS 882 N 1.27 4.30 0.35 2.72 2.20 0.35 -1.49 119.74 129.43 3fup s LYS 882 Ca -0.02 1.10 0.05 0.00 -0.36 0.00 0.00 55.97 56.74 3fup s LYS 882 Cb -0.18 -3.58 -0.07 0.00 -1.51 0.00 0.00 37.83 32.49 3fup s LYS 882 CO -0.04 -0.38 0.02 -1.59 -0.36 0.00 0.00 175.35 173.00 3fup s LYS 883 N 2.31 1.74 -0.12 4.03 -2.85 0.21 -1.09 119.74 123.97 3fup s LYS 883 Ca 0.40 -1.96 0.03 0.00 -1.00 0.00 0.00 55.97 53.44 3fup s LYS 883 Cb -0.16 -1.19 0.01 0.00 -2.06 0.00 0.00 37.83 34.42 3fup s LYS 883 CO 0.12 -0.10 -0.21 -1.17 0.10 0.00 0.00 175.35 174.09 3fup s LEU 884 N -3.56 2.02 -0.02 2.77 2.96 -1.26 -1.00 118.68 120.60 3fup s LEU 884 Ca 0.35 -0.55 0.19 0.00 -0.22 0.00 0.00 54.13 53.90 3fup s LEU 884 Cb 0.08 -1.36 -0.28 0.00 0.50 0.00 0.00 46.19 45.13 3fup s LEU 884 CO 0.16 0.09 0.48 0.00 -1.32 0.00 0.00 176.35 175.75 3fup n GLN 885 N 3.96 0.63 -3.68 1.98 1.13 0.89 -4.63 117.38 117.66 3fup n GLN 885 Ca -0.20 -0.15 -0.29 0.00 -1.94 0.00 0.00 57.00 54.42 3fup n GLN 885 Cb 0.52 -1.44 -0.13 0.00 0.11 0.00 0.00 30.24 29.30 3fup n GLN 885 CO 0.00 0.00 0.00 -1.58 -1.44 0.00 0.00 177.06 174.04 3fup s HIS 886 N -3.23 1.80 -0.81 1.08 2.46 -0.94 -4.96 115.29 110.69 3fup s HIS 886 Ca -0.05 -2.30 -0.03 0.00 0.47 0.00 0.00 55.06 53.15 3fup s HIS 886 Cb 0.13 -1.75 0.25 0.00 -0.13 0.00 0.00 32.58 31.08 3fup s HIS 886 CO 0.79 -0.79 2.23 0.43 -2.47 0.00 0.00 174.74 174.93 3fup n SER 887 N 3.63 7.26 -4.60 9.88 7.64 -1.26 -4.66 113.62 131.51 3fup n SER 887 Ca 0.09 -3.59 -0.34 0.00 1.01 0.00 0.00 58.87 56.04 3fup n SER 887 Cb 0.35 -1.15 0.12 0.00 -1.01 0.00 0.00 64.21 62.51 3fup n SER 887 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 3fup n THR 888 N 0.09 1.52 0.21 0.44 -2.24 -1.26 -4.79 114.28 108.25 3fup n THR 888 Ca 0.52 -0.23 0.07 0.00 -2.27 0.00 0.00 64.05 62.14 3fup n THR 888 Cb 0.32 -1.00 0.58 0.00 -2.10 0.00 0.00 70.33 68.14 3fup n THR 888 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3fup h GLU 889 N -0.97 0.10 0.16 -0.78 4.39 -1.99 -0.18 114.58 115.31 3fup h GLU 889 Ca -0.45 -0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.23 3fup h GLU 889 Cb 1.30 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.93 3fup h GLU 889 CO 0.43 0.09 -0.07 0.93 -1.16 0.00 0.00 179.01 179.22 3fup h GLU 890 N 0.10 -0.20 -0.54 2.33 4.39 -1.95 -1.23 114.58 117.48 3fup h GLU 890 Ca 0.03 0.01 -0.07 0.00 0.34 0.00 0.00 59.36 59.67 3fup h GLU 890 Cb 0.03 0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.71 3fup h GLU 890 CO -0.00 0.09 0.04 0.45 -1.16 0.00 0.00 179.01 178.43 3fup h HIS 891 N -0.49 0.94 -0.78 4.33 3.86 -1.66 -0.06 115.15 121.29 3fup h HIS 891 Ca -0.02 -0.13 0.02 0.00 -1.16 0.00 0.00 60.37 59.08 3fup h HIS 891 Cb 0.38 -0.26 -0.04 0.00 1.06 0.00 0.00 27.41 28.55 3fup h HIS 891 CO 0.02 0.83 0.50 -0.07 0.86 0.00 0.00 177.93 180.07 3fup h LEU 892 N 0.83 0.84 -0.23 2.43 3.38 -1.05 0.21 115.31 121.73 3fup h LEU 892 Ca 0.16 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.09 3fup h LEU 892 Cb 0.44 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3fup h LEU 892 CO 0.02 0.59 0.01 0.03 0.09 0.00 0.00 178.44 179.18 3fup h ARG 893 N 0.99 0.40 -0.76 1.13 3.08 -0.67 -0.64 114.38 117.91 3fup h ARG 893 Ca 0.30 -0.12 0.05 0.00 0.07 0.00 0.00 59.98 60.28 3fup h ARG 893 Cb -0.03 -0.04 -0.05 0.00 0.08 0.00 0.00 29.97 29.92 3fup h ARG 893 CO -0.09 0.57 0.47 -0.44 -1.07 0.00 0.00 179.97 179.40 3fup h ASP 894 N 0.18 0.75 -0.74 7.04 3.32 -0.76 -2.03 116.42 124.18 3fup h ASP 894 Ca 0.07 0.01 -0.04 0.00 0.02 0.00 0.00 57.03 57.08 3fup h ASP 894 Cb 0.38 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.75 3fup h ASP 894 CO 0.01 0.50 0.29 0.15 -1.72 0.00 0.00 179.24 178.47 3fup h PHE 895 N 0.88 1.13 -0.68 4.55 3.57 -0.35 0.33 116.94 126.38 3fup h PHE 895 Ca 0.32 -0.09 -0.01 0.00 3.53 0.00 0.00 57.97 61.73 3fup h PHE 895 Cb 0.10 -0.34 -0.03 0.00 2.79 0.00 0.00 35.95 38.47 3fup h PHE 895 CO -0.04 0.87 0.38 0.93 -2.23 0.00 0.00 178.31 178.22 3fup h GLU 896 N 1.07 0.93 0.00 1.11 5.08 -0.80 -0.74 114.58 121.23 3fup h GLU 896 Ca 0.25 -0.09 -0.10 0.00 -1.00 0.00 0.00 59.36 58.42 3fup h GLU 896 Cb 0.22 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 3fup h GLU 896 CO -0.02 0.67 -0.47 0.00 -1.00 0.00 0.00 179.01 178.19 3fup h ARG 897 N 0.94 0.00 -0.08 2.33 3.08 -0.84 -3.10 114.38 116.72 3fup h ARG 897 Ca 0.24 0.00 -0.18 0.00 0.07 0.00 0.00 59.98 60.11 3fup h ARG 897 Cb 0.00 0.00 0.01 0.00 0.08 0.00 0.00 29.97 30.06 3fup h ARG 897 CO -0.04 0.47 -0.67 1.49 -1.07 0.00 0.00 179.97 180.15 3fup h GLU 898 N 0.00 0.59 0.00 0.04 4.81 -0.48 -2.43 114.58 117.11 3fup h GLU 898 Ca -0.00 -0.53 0.00 0.00 -0.13 0.00 0.00 59.36 58.69 3fup h GLU 898 Cb 0.98 0.13 0.00 0.00 0.63 0.00 0.00 28.75 30.49 3fup h GLU 898 CO 0.06 1.16 0.01 -0.89 -0.73 0.00 0.00 179.01 178.61 3fup n ILE 899 N -4.10 0.06 0.15 2.32 5.41 -0.32 -1.36 119.36 121.51 3fup n ILE 899 Ca -0.09 0.02 0.00 0.00 1.00 0.00 0.00 62.75 63.68 3fup n ILE 899 Cb 0.69 -1.02 0.00 0.00 -0.71 0.00 0.00 39.64 38.60 3fup n ILE 899 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 3fup n GLU 900 N -0.85 0.00 0.00 0.38 4.07 -1.25 -2.70 120.64 120.29 3fup n GLU 900 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 3fup n GLU 900 Cb 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.39 3fup n GLU 900 CO 0.00 0.00 0.00 -0.89 -0.06 0.00 0.00 177.13 176.18 3fup n ILE 901 N -3.25 0.00 -0.01 6.31 2.08 -0.91 -1.78 119.36 121.80 3fup n ILE 901 Ca 0.00 0.00 -0.12 0.00 0.56 0.00 0.00 62.75 63.19 3fup n ILE 901 Cb 0.00 0.00 -0.08 0.00 -0.75 0.00 0.00 39.64 38.81 3fup n ILE 901 CO 0.00 0.00 0.00 0.25 0.56 0.00 0.00 176.55 177.36 3fup h LEU 902 N 0.00 0.09 -1.99 1.39 5.85 -1.37 0.27 115.31 119.55 3fup h LEU 902 Ca 0.00 -0.26 0.29 0.00 0.84 0.00 0.00 57.88 58.76 3fup h LEU 902 Cb 0.00 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 40.97 3fup h LEU 902 CO 0.00 0.32 0.73 0.50 -0.34 0.00 0.00 178.44 179.65 3fup h LYS 903 N -0.15 0.00 -0.00 1.25 3.64 -1.54 -1.68 116.57 118.09 3fup h LYS 903 Ca 0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 3fup h LYS 903 Cb 0.27 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.09 3fup h LYS 903 CO 0.00 0.00 -0.05 -1.13 -2.27 0.00 0.00 179.45 176.00 3fup n SER 904 N -4.19 0.07 -4.59 4.20 3.41 0.94 -4.80 113.62 108.66 3fup n SER 904 Ca 0.21 0.25 -0.35 0.00 -0.26 0.00 0.00 58.87 58.71 3fup n SER 904 Cb 1.08 -0.37 -0.10 0.00 -0.26 0.00 0.00 64.21 64.56 3fup n SER 904 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3fup s LEU 905 N -2.89 3.78 -0.32 1.04 1.43 -0.63 -5.04 118.68 116.05 3fup s LEU 905 Ca 0.17 0.01 0.01 0.00 -1.03 0.00 0.00 54.13 53.29 3fup s LEU 905 Cb 0.19 -1.99 0.10 0.00 0.03 0.00 0.00 46.19 44.53 3fup s LEU 905 CO 0.53 0.09 0.08 -1.10 0.23 0.00 0.00 176.35 176.18 3fup s GLN 906 N 0.86 0.96 -0.06 1.70 -0.21 -1.26 -4.85 119.66 116.79 3fup s GLN 906 Ca 0.05 -1.33 -0.16 0.00 0.02 0.00 0.00 55.36 53.93 3fup s GLN 906 Cb -0.13 -2.38 0.03 0.00 1.00 0.00 0.00 33.01 31.53 3fup s GLN 906 CO 0.03 -0.97 0.38 -1.58 -2.12 0.00 0.00 175.29 171.02 3fup s HIS 907 N 1.39 -0.32 0.54 0.91 2.46 -1.26 -5.02 115.29 113.99 3fup s HIS 907 Ca 0.10 0.63 0.21 0.00 0.47 0.00 0.00 55.06 56.47 3fup s HIS 907 Cb -0.18 0.15 1.41 0.00 -0.13 0.00 0.00 32.58 33.83 3fup s HIS 907 CO -0.20 -0.35 2.13 -0.44 -2.47 0.00 0.00 174.74 173.41 3fup h ASP 908 N 4.34 0.00 -0.39 9.88 3.32 -1.98 -2.60 116.42 128.99 3fup h ASP 908 Ca -0.28 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 56.66 3fup h ASP 908 Cb 1.17 0.00 -0.07 0.00 0.22 0.00 0.00 39.33 40.66 3fup h ASP 908 CO 0.35 0.00 0.04 0.59 -1.72 0.00 0.00 179.24 178.50 3fup n ASN 909 N -4.34 3.54 -3.96 6.45 3.02 -1.26 -4.77 115.26 113.93 3fup n ASN 909 Ca -0.00 -3.32 -0.26 0.00 -0.03 0.00 0.00 54.58 50.97 3fup n ASN 909 Cb 0.21 -0.61 -0.17 0.00 -0.61 0.00 0.00 39.78 38.59 3fup n ASN 909 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3fup s ILE 910 N -3.01 1.07 0.20 2.41 1.01 -0.98 -0.35 121.20 121.55 3fup s ILE 910 Ca 0.45 -0.38 -0.30 0.00 0.00 0.00 0.00 60.65 60.42 3fup s ILE 910 Cb 0.38 -1.03 -0.16 0.00 0.01 0.00 0.00 42.46 41.66 3fup s ILE 910 CO 0.07 0.36 0.82 0.55 0.00 0.00 0.00 174.94 176.73 3fup n VAL 911 N 4.37 1.59 -3.22 2.92 3.14 -0.69 -4.54 118.33 121.90 3fup n VAL 911 Ca -0.18 -0.40 -0.39 0.00 -2.96 0.00 0.00 64.34 60.41 3fup n VAL 911 Cb 0.51 -0.41 -0.06 0.00 -1.06 0.00 0.00 33.84 32.82 3fup n VAL 911 CO 0.00 0.00 0.00 -0.54 -6.46 0.00 0.00 176.83 169.83 3fup s LYS 912 N -0.93 4.29 -0.13 1.45 1.02 -1.26 -4.98 119.74 119.20 3fup s LYS 912 Ca 0.67 0.73 -0.29 0.00 0.02 0.00 0.00 55.97 57.10 3fup s LYS 912 Cb -0.89 -3.32 -0.03 0.00 -0.52 0.00 0.00 37.83 33.07 3fup s LYS 912 CO 0.56 0.43 1.40 -0.47 -0.92 0.00 0.00 175.35 176.35 3fup s TYR 913 N -0.40 2.56 -0.21 3.18 5.04 -1.26 -1.47 117.35 124.77 3fup s TYR 913 Ca 0.30 0.73 -0.07 0.00 -2.44 0.00 0.00 57.07 55.60 3fup s TYR 913 Cb -0.18 -3.64 -0.19 0.00 0.35 0.00 0.00 41.96 38.29 3fup s TYR 913 CO 0.18 -2.44 -0.00 1.63 -1.34 0.00 0.00 175.55 173.58 3fup n LYS 914 N 6.76 0.66 0.00 4.97 5.02 0.93 -4.88 118.16 131.63 3fup n LYS 914 Ca 0.15 0.26 0.00 0.00 -2.02 0.00 0.00 58.31 56.70 3fup n LYS 914 Cb 0.44 -1.61 0.00 0.00 -0.02 0.00 0.00 35.03 33.85 3fup n LYS 914 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3fup n GLY 915 N 1.90 -0.64 3.21 0.72 0.00 -0.59 -4.32 105.19 105.46 3fup n GLY 915 Ca -0.41 -0.53 -0.12 0.00 0.00 0.00 0.00 46.02 44.96 3fup n GLY 915 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3fup s VAL 916 N -4.00 0.60 0.01 1.61 -7.23 -0.48 0.19 120.40 111.09 3fup s VAL 916 Ca 0.00 -1.96 0.03 0.00 -1.81 0.00 0.00 61.98 58.24 3fup s VAL 916 Cb 0.00 -1.98 -0.01 0.00 0.56 0.00 0.00 36.38 34.95 3fup s VAL 916 CO 0.00 -0.59 -0.09 0.00 -0.31 0.00 0.00 175.10 174.11 3fup s TYR 918 N -0.47 2.15 -0.01 0.00 2.02 -1.26 -1.16 117.35 118.62 3fup s TYR 918 Ca 0.01 -0.46 -0.01 0.00 -0.37 0.00 0.00 57.07 56.24 3fup s TYR 918 Cb -0.05 -1.05 -0.01 0.00 -0.40 0.00 0.00 41.96 40.46 3fup s TYR 918 CO 0.00 0.57 0.21 0.66 -1.57 0.00 0.00 175.55 175.42 3fup h SER 919 N 2.28 -0.04 -0.59 2.29 4.64 -2.02 -3.36 113.55 116.75 3fup h SER 919 Ca -0.40 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.92 3fup h SER 919 Cb 1.25 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.35 3fup h SER 919 CO 0.63 0.05 0.00 0.59 -0.87 0.00 0.00 176.83 177.23 3fup n ASN 924 N -2.55 0.00 -4.76 4.97 4.13 -1.26 -5.06 115.26 110.73 3fup n ASN 924 Ca -0.01 0.16 -0.41 0.00 1.68 0.00 0.00 54.58 56.01 3fup n ASN 924 Cb 0.02 -0.25 -0.02 0.00 -1.54 0.00 0.00 39.78 38.00 3fup n ASN 924 CO 0.00 0.00 0.00 -0.22 0.28 0.00 0.00 177.26 177.32 3fup s LEU 925 N 0.00 4.39 0.03 3.41 2.96 -1.26 -4.92 118.68 123.29 3fup s LEU 925 Ca 0.00 2.77 0.01 0.00 -0.22 0.00 0.00 54.13 56.69 3fup s LEU 925 Cb 0.00 -3.64 -0.02 0.00 0.50 0.00 0.00 46.19 43.02 3fup s LEU 925 CO 0.00 -0.68 -0.04 -0.54 -1.32 0.00 0.00 176.35 173.77 3fup s LYS 926 N -1.33 0.39 -0.23 1.98 1.02 -0.31 -4.56 119.74 116.70 3fup s LYS 926 Ca 0.54 -0.68 -0.04 0.00 0.02 0.00 0.00 55.97 55.81 3fup s LYS 926 Cb -0.42 -0.01 -0.01 0.00 -0.52 0.00 0.00 37.83 36.87 3fup s LYS 926 CO 0.52 -0.02 -0.02 -1.17 -0.92 0.00 0.00 175.35 173.73 3fup s LEU 927 N -1.55 3.05 -0.22 3.17 2.96 -0.25 -1.12 118.68 124.73 3fup s LEU 927 Ca -0.13 -0.43 -0.13 0.00 -0.22 0.00 0.00 54.13 53.22 3fup s LEU 927 Cb -0.09 -1.77 -0.04 0.00 0.50 0.00 0.00 46.19 44.79 3fup s LEU 927 CO -0.01 -0.04 0.28 -0.63 -1.32 0.00 0.00 176.35 174.63 3fup s ILE 928 N 1.49 5.28 0.33 6.68 -1.09 0.13 -0.50 121.20 133.52 3fup s ILE 928 Ca 0.05 0.46 0.06 0.00 -2.23 0.00 0.00 60.65 58.99 3fup s ILE 928 Cb -0.15 -3.62 -0.07 0.00 -1.58 0.00 0.00 42.46 37.05 3fup s ILE 928 CO -0.02 0.30 -0.00 -0.04 -1.23 0.00 0.00 174.94 173.95 3fup s MET 929 N 1.13 1.70 0.49 2.79 -1.94 0.13 -0.05 119.30 123.55 3fup s MET 929 Ca 0.14 -1.92 -0.23 0.00 -1.71 0.00 0.00 55.69 51.97 3fup s MET 929 Cb -0.14 -1.20 -0.07 0.00 2.01 0.00 0.00 34.83 35.42 3fup s MET 929 CO 0.06 -0.06 1.25 -0.85 -0.01 0.00 0.00 175.02 175.41 3fup n GLU 930 N -0.72 1.69 -3.62 2.03 0.28 -0.54 -1.23 120.64 118.52 3fup n GLU 930 Ca -0.04 0.61 -0.36 0.00 -0.16 0.00 0.00 57.16 57.21 3fup n GLU 930 Cb 0.65 -2.41 -0.09 0.00 1.43 0.00 0.00 31.44 31.03 3fup n GLU 930 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 177.13 176.50 3fup s TYR 931 N -1.28 3.37 -0.32 -1.84 5.04 -1.25 -4.16 117.35 116.91 3fup s TYR 931 Ca 0.67 0.36 -0.04 0.00 -2.44 0.00 0.00 57.07 55.62 3fup s TYR 931 Cb -0.46 -2.29 0.05 0.00 0.35 0.00 0.00 41.96 39.60 3fup s TYR 931 CO 0.53 0.13 0.04 -0.51 -1.34 0.00 0.00 175.55 174.41 3fup s LEU 932 N 0.85 4.07 0.00 6.97 1.43 -1.26 -4.95 118.68 125.78 3fup s LEU 932 Ca 0.10 -1.22 0.30 0.00 -1.03 0.00 0.00 54.13 52.28 3fup s LEU 932 Cb -0.13 -1.77 1.50 0.00 0.03 0.00 0.00 46.19 45.81 3fup s LEU 932 CO 0.03 -0.29 2.04 -0.81 0.23 0.00 0.00 176.35 177.56 3fup n PRO 933 N 4.70 0.39 0.00 1.29 -0.04 -1.26 -2.14 135.00 137.94 3fup n PRO 933 Ca -0.13 -0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.45 3fup n PRO 933 Cb 0.44 -1.50 0.27 0.00 -0.04 0.00 0.00 33.50 32.67 3fup n PRO 933 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3fup n TYR 934 N -1.31 0.00 -4.22 0.54 4.01 -1.25 -5.04 117.16 109.89 3fup n TYR 934 Ca 0.14 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.88 3fup n TYR 934 Cb 0.25 -0.22 0.00 0.00 -0.31 0.00 0.00 39.34 39.06 3fup n TYR 934 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3fup n GLY 935 N 1.46 -0.94 3.77 2.72 0.00 -0.91 -4.70 105.19 106.60 3fup n GLY 935 Ca 0.07 -1.20 -0.38 0.00 0.00 0.00 0.00 46.02 44.51 3fup n GLY 935 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3fup s SER 936 N -4.00 6.56 0.61 1.61 1.04 -1.26 -1.71 113.70 116.56 3fup s SER 936 Ca 0.00 2.31 0.39 0.00 0.48 0.00 0.00 55.95 59.13 3fup s SER 936 Cb 0.00 -2.61 1.96 0.00 0.10 0.00 0.00 66.02 65.47 3fup s SER 936 CO 0.00 -0.64 2.21 0.25 0.98 0.00 0.00 173.24 176.03 3fup h LEU 937 N 2.65 0.00 -0.12 2.42 5.85 -0.03 -1.62 115.31 124.45 3fup h LEU 937 Ca -0.49 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.24 3fup h LEU 937 Cb 1.23 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.25 3fup h LEU 937 CO 0.63 0.01 0.05 -0.09 -0.34 0.00 0.00 178.44 178.69 3fup h ARG 938 N 0.00 0.11 0.08 1.25 2.43 -1.69 -2.02 114.38 114.54 3fup h ARG 938 Ca -0.00 -0.01 -0.25 0.00 -0.81 0.00 0.00 59.98 58.91 3fup h ARG 938 Cb 0.22 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.74 3fup h ARG 938 CO 0.00 0.07 -1.18 -0.44 -1.51 0.00 0.00 179.97 176.91 3fup h ASP 939 N 0.11 0.27 -0.26 -3.80 3.32 -1.73 -3.33 116.42 111.00 3fup h ASP 939 Ca 0.05 -0.29 -0.06 0.00 0.02 0.00 0.00 57.03 56.74 3fup h ASP 939 Cb 0.02 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 39.47 3fup h ASP 939 CO -0.04 1.23 -0.09 0.22 -1.72 0.00 0.00 179.24 178.84 3fup h TYR 940 N 0.05 0.59 -0.43 4.55 3.20 -1.33 -3.18 116.97 120.42 3fup h TYR 940 Ca -0.10 -0.14 0.12 0.00 3.14 0.00 0.00 58.73 61.76 3fup h TYR 940 Cb 1.90 -0.14 -0.02 0.00 1.54 0.00 0.00 36.73 40.02 3fup h TYR 940 CO 0.04 0.75 0.71 1.25 -1.64 0.00 0.00 178.16 179.27 3fup h LEU 941 N 0.25 0.00 -3.11 2.82 5.85 -1.48 -2.78 115.31 116.87 3fup h LEU 941 Ca 0.06 0.00 -0.09 0.00 0.84 0.00 0.00 57.88 58.69 3fup h LEU 941 Cb 0.58 0.00 -0.13 0.00 0.37 0.00 0.00 40.66 41.47 3fup h LEU 941 CO 0.03 0.00 -0.67 1.67 -0.34 0.00 0.00 178.44 179.13 3fup n GLN 942 N -3.23 1.34 0.00 1.25 7.27 -1.20 0.06 117.38 122.86 3fup n GLN 942 Ca 0.08 -3.05 0.00 0.00 0.07 0.00 0.00 57.00 54.10 3fup n GLN 942 Cb 0.86 -1.26 0.00 0.00 2.41 0.00 0.00 30.24 32.25 3fup n GLN 942 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.06 178.30 3fup n LYS 943 N -0.68 0.00 -1.18 3.69 4.81 -1.26 -4.68 118.16 118.86 3fup n LYS 943 Ca 0.17 0.00 -0.05 0.00 -0.87 0.00 0.00 58.31 57.56 3fup n LYS 943 Cb 0.82 0.00 0.13 0.00 0.02 0.00 0.00 35.03 36.01 3fup n LYS 943 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 3fup n HIS 944 N 0.00 1.04 0.20 5.64 8.25 -1.05 -4.80 115.22 124.49 3fup n HIS 944 Ca 0.00 -1.75 0.02 0.00 -0.26 0.00 0.00 57.72 55.73 3fup n HIS 944 Cb 0.00 -0.28 0.12 0.00 1.12 0.00 0.00 29.99 30.95 3fup n HIS 944 CO 0.00 0.00 0.00 1.57 0.64 0.00 0.00 176.34 178.55 3fup h LYS 945 N 1.46 0.00 0.00 -0.41 2.10 -0.60 -1.30 116.57 117.83 3fup h LYS 945 Ca 0.13 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.78 3fup h LYS 945 Cb 1.23 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.56 3fup h LYS 945 CO 0.29 0.00 -1.00 -1.91 -2.00 0.00 0.00 179.45 174.82 3fup n GLU 946 N -1.98 1.72 0.10 0.07 2.13 -1.26 -4.14 120.64 117.28 3fup n GLU 946 Ca -0.00 -0.05 0.12 0.00 0.66 0.00 0.00 57.16 57.89 3fup n GLU 946 Cb 0.67 -1.06 0.03 0.00 0.27 0.00 0.00 31.44 31.34 3fup n GLU 946 CO 0.00 0.00 0.00 -0.09 -0.41 0.00 0.00 177.13 176.63 3fup h ARG 947 N 0.00 0.00 -4.65 5.31 2.43 -1.63 -3.46 114.38 112.38 3fup h ARG 947 Ca 0.00 0.00 -0.69 0.00 -0.81 0.00 0.00 59.98 58.48 3fup h ARG 947 Cb 0.29 0.00 -0.33 0.00 -0.42 0.00 0.00 29.97 29.51 3fup h ARG 947 CO 0.00 0.00 -0.63 0.42 -1.51 0.00 0.00 179.97 178.25 3fup s ILE 948 N -3.32 3.22 0.37 1.20 1.01 -0.75 -5.09 121.20 117.84 3fup s ILE 948 Ca 0.01 -1.61 -0.03 0.00 0.00 0.00 0.00 60.65 59.02 3fup s ILE 948 Cb 0.10 -2.99 0.08 0.00 0.01 0.00 0.00 42.46 39.66 3fup s ILE 948 CO 0.78 -0.35 0.51 -0.90 0.00 0.00 0.00 174.94 174.98 3fup n ASP 949 N 4.64 0.38 0.04 3.58 5.68 -1.26 -4.85 116.55 124.76 3fup n ASP 949 Ca -0.09 -1.39 -0.13 0.00 -0.50 0.00 0.00 54.79 52.68 3fup n ASP 949 Cb 0.43 -0.36 -0.09 0.00 -1.14 0.00 0.00 41.12 39.96 3fup n ASP 949 CO 0.00 0.00 0.00 0.45 -1.33 0.00 0.00 177.20 176.32 3fup h HIS 950 N -0.83 -0.10 0.00 2.11 3.86 -1.99 -1.93 115.15 116.27 3fup h HIS 950 Ca -0.17 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.04 3fup h HIS 950 Cb 0.54 0.03 0.00 0.00 1.06 0.00 0.00 27.41 29.04 3fup h HIS 950 CO 0.00 0.24 0.24 1.51 0.86 0.00 0.00 177.93 180.78 3fup n ILE 951 N -4.98 1.03 -0.03 2.45 3.06 -1.26 -1.26 119.36 118.38 3fup n ILE 951 Ca -0.08 0.54 -0.03 0.00 -2.50 0.00 0.00 62.75 60.67 3fup n ILE 951 Cb 0.20 -1.54 -0.04 0.00 0.54 0.00 0.00 39.64 38.81 3fup n ILE 951 CO 0.00 0.00 0.00 1.17 -2.50 0.00 0.00 176.55 175.22 3fup n LYS 952 N -1.39 2.67 -0.28 9.51 3.00 -0.91 -3.21 118.16 127.54 3fup n LYS 952 Ca -0.00 0.00 0.10 0.00 -0.00 0.00 0.00 58.31 58.41 3fup n LYS 952 Cb 0.24 -1.14 0.25 0.00 0.00 0.00 0.00 35.03 34.38 3fup n LYS 952 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 3fup h LEU 953 N 0.00 0.20 -1.03 3.14 3.38 -0.54 -3.06 115.31 117.40 3fup h LEU 953 Ca -0.15 0.15 -0.09 0.00 0.09 0.00 0.00 57.88 57.88 3fup h LEU 953 Cb 1.32 0.16 -0.01 0.00 0.09 0.00 0.00 40.66 42.22 3fup h LEU 953 CO 0.00 -0.01 -0.43 -0.07 0.09 0.00 0.00 178.44 178.02 3fup h LEU 954 N 0.35 0.00 -0.17 1.67 3.38 -1.26 -0.41 115.31 118.87 3fup h LEU 954 Ca 0.49 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.46 3fup h LEU 954 Cb 0.89 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 3fup h LEU 954 CO -0.52 0.43 0.11 -0.61 0.09 0.00 0.00 178.44 177.94 3fup h GLN 955 N 0.00 0.23 0.75 1.13 4.15 -1.50 0.28 115.11 120.14 3fup h GLN 955 Ca -0.00 -0.02 -0.03 0.00 0.77 0.00 0.00 58.65 59.36 3fup h GLN 955 Cb 0.86 -0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.51 3fup h GLN 955 CO 0.06 0.18 -0.40 1.88 -1.93 0.00 0.00 178.83 178.62 3fup h TYR 956 N 0.21 -1.06 -0.73 3.99 0.05 -1.40 -2.47 116.97 115.56 3fup h TYR 956 Ca 0.06 -0.02 0.14 0.00 0.05 0.00 0.00 58.73 58.96 3fup h TYR 956 Cb 0.01 0.36 -0.14 0.00 1.01 0.00 0.00 36.73 37.98 3fup h TYR 956 CO -0.06 -0.62 -0.20 2.41 -1.05 0.00 0.00 178.16 178.64 3fup n THR 957 N -4.98 -0.32 0.04 -2.88 -1.04 -0.20 -0.13 114.28 104.77 3fup n THR 957 Ca -0.13 1.68 -0.11 0.00 -2.04 0.00 0.00 64.05 63.45 3fup n THR 957 Cb 0.43 -2.31 -0.04 0.00 -1.82 0.00 0.00 70.33 66.59 3fup n THR 957 CO 0.00 0.00 0.00 -1.28 -0.64 0.00 0.00 175.07 173.15 3fup h SER 958 N 0.00 -0.90 -1.00 8.00 0.87 -0.68 -1.45 113.55 118.39 3fup h SER 958 Ca 0.34 0.13 0.05 0.00 -1.23 0.00 0.00 61.79 61.07 3fup h SER 958 Cb 0.52 0.37 -0.06 0.00 -0.44 0.00 0.00 62.40 62.79 3fup h SER 958 CO -0.75 -0.35 0.65 1.56 -0.53 0.00 0.00 176.83 177.41 3fup h GLN 959 N -0.42 1.19 -0.46 2.24 4.20 -0.07 -1.53 115.11 120.27 3fup h GLN 959 Ca 0.08 -0.07 -0.05 0.00 0.06 0.00 0.00 58.65 58.66 3fup h GLN 959 Cb 0.53 -0.27 -0.02 0.00 0.30 0.00 0.00 27.48 28.02 3fup h GLN 959 CO -0.28 0.79 0.10 0.82 -0.67 0.00 0.00 178.83 179.58 3fup h ILE 960 N 1.23 1.24 -0.61 2.54 2.04 -0.75 -0.36 117.51 122.84 3fup h ILE 960 Ca 0.41 -0.86 0.04 0.00 1.00 0.00 0.00 64.86 65.45 3fup h ILE 960 Cb 0.05 0.92 -0.05 0.00 -0.74 0.00 0.00 36.82 37.00 3fup h ILE 960 CO -0.14 0.30 0.35 0.00 0.00 0.00 0.00 178.15 178.67 3fup h LYS 962 N 0.67 0.38 -0.53 0.00 1.57 -0.89 0.43 116.57 118.20 3fup h LYS 962 Ca 0.26 -0.03 0.09 0.00 -1.87 0.00 0.00 60.65 59.10 3fup h LYS 962 Cb 0.11 -0.08 -0.07 0.00 0.08 0.00 0.00 32.23 32.27 3fup h LYS 962 CO -0.15 0.29 0.13 0.78 -0.57 0.00 0.00 179.45 179.94 3fup h GLY 963 N 0.35 0.67 0.99 3.86 0.00 -0.86 0.43 103.07 108.51 3fup h GLY 963 Ca 0.10 -0.05 -0.15 0.00 0.00 0.00 0.00 47.33 47.23 3fup h GLY 963 CO -0.02 -0.06 -0.48 -0.33 0.00 0.00 0.00 176.54 175.65 3fup h MET 964 N 0.28 0.67 -0.50 4.80 2.86 -0.53 -2.57 114.93 119.94 3fup h MET 964 Ca 0.27 -0.46 0.10 0.00 -2.06 0.00 0.00 59.70 57.54 3fup h MET 964 Cb 0.35 0.07 -0.10 0.00 0.06 0.00 0.00 31.60 31.98 3fup h MET 964 CO -0.33 1.08 -0.29 1.49 1.06 0.00 0.00 176.91 179.93 3fup h GLU 965 N 0.37 -0.17 0.00 1.72 4.81 -0.05 -1.51 114.58 119.75 3fup h GLU 965 Ca -0.00 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 3fup h GLU 965 Cb 1.09 0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.51 3fup h GLU 965 CO 0.10 -0.11 0.03 0.98 -0.73 0.00 0.00 179.01 179.28 3fup n TYR 966 N -5.42 0.00 0.00 0.92 9.36 0.13 -2.34 117.16 119.81 3fup n TYR 966 Ca 0.03 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.25 3fup n TYR 966 Cb 0.34 -0.06 0.00 0.00 -0.63 0.00 0.00 39.34 38.99 3fup n TYR 966 CO 0.00 0.00 0.00 -0.11 0.22 0.00 0.00 176.86 176.97 3fup n LEU 967 N -0.92 0.00 0.31 2.98 0.00 -1.04 -3.90 117.00 114.45 3fup n LEU 967 Ca 0.00 0.00 0.19 0.00 0.00 0.00 0.00 56.01 56.20 3fup n LEU 967 Cb 0.03 0.00 1.03 0.00 0.00 0.00 0.00 43.42 44.48 3fup n LEU 967 CO 0.00 0.00 1.12 1.23 0.00 0.00 0.00 177.39 179.74 3fup h GLY 968 N 0.00 0.00 -4.35 -3.96 0.00 -1.12 -0.82 103.07 92.83 3fup h GLY 968 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.05 3fup h GLY 968 CO 0.00 0.00 0.70 2.41 0.00 0.00 0.00 176.54 179.65 3fup n THR 969 N -3.28 3.04 0.00 4.70 -1.04 -0.99 -0.86 114.28 115.85 3fup n THR 969 Ca -0.02 -1.62 0.00 0.00 -2.04 0.00 0.00 64.05 60.37 3fup n THR 969 Cb 0.13 -2.10 0.00 0.00 -1.82 0.00 0.00 70.33 66.54 3fup n THR 969 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 3fup n LYS 970 N 2.84 0.00 -2.20 -2.82 4.81 -1.26 -5.02 118.16 114.52 3fup n LYS 970 Ca 0.48 0.00 -0.14 0.00 -0.87 0.00 0.00 58.31 57.78 3fup n LYS 970 Cb 0.68 0.00 -0.02 0.00 0.02 0.00 0.00 35.03 35.71 3fup n LYS 970 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3fup n ARG 971 N 0.00 -1.94 -3.09 1.64 1.74 -0.04 -4.89 116.66 110.08 3fup n ARG 971 Ca 0.00 0.71 -0.39 0.00 -0.77 0.00 0.00 57.85 57.39 3fup n ARG 971 Cb 0.00 -5.24 -0.05 0.00 -1.02 0.00 0.00 32.46 26.15 3fup n ARG 971 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 3fup s TYR 972 N -2.58 3.62 -0.24 -1.55 2.02 -0.35 -0.68 117.35 117.59 3fup s TYR 972 Ca 0.00 1.25 -0.11 0.00 -0.37 0.00 0.00 57.07 57.84 3fup s TYR 972 Cb 0.00 -2.75 -0.05 0.00 -0.40 0.00 0.00 41.96 38.76 3fup s TYR 972 CO 0.00 0.17 0.19 0.42 -1.57 0.00 0.00 175.55 174.77 3fup s ILE 973 N 0.46 5.33 -0.03 2.71 -1.09 -0.27 -4.15 121.20 124.16 3fup s ILE 973 Ca 0.36 0.24 -0.22 0.00 -2.23 0.00 0.00 60.65 58.80 3fup s ILE 973 Cb -0.18 -3.53 -0.15 0.00 -1.58 0.00 0.00 42.46 37.02 3fup s ILE 973 CO 0.18 0.32 0.98 -0.74 -1.23 0.00 0.00 174.94 174.45 3fup h HIS 974 N 7.65 -0.31 0.00 3.97 -0.00 -1.87 -0.73 115.15 123.85 3fup h HIS 974 Ca -0.37 -0.01 0.00 0.00 -0.00 0.00 0.00 60.37 59.99 3fup h HIS 974 Cb 1.17 0.10 0.00 0.00 -0.00 0.00 0.00 27.41 28.69 3fup h HIS 974 CO 0.69 0.06 0.00 0.54 -0.00 0.00 0.00 177.93 179.21 3fup n ARG 975 N -5.03 0.00 -1.71 5.26 1.74 -1.26 -3.09 116.66 112.56 3fup n ARG 975 Ca -0.08 0.00 -0.03 0.00 -0.77 0.00 0.00 57.85 56.96 3fup n ARG 975 Cb 0.26 -0.90 0.01 0.00 -1.02 0.00 0.00 32.46 30.82 3fup n ARG 975 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 3fup n ASP 976 N 0.00 -0.56 -4.71 0.55 2.03 -1.26 -4.99 116.55 107.60 3fup n ASP 976 Ca 0.00 -2.06 -0.42 0.00 0.52 0.00 0.00 54.79 52.83 3fup n ASP 976 Cb 0.00 0.24 -0.03 0.00 -0.72 0.00 0.00 41.12 40.61 3fup n ASP 976 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3fup s LEU 977 N -1.49 4.38 -0.17 -2.67 1.43 -1.26 -4.83 118.68 114.08 3fup s LEU 977 Ca 0.10 2.74 -0.32 0.00 -1.03 0.00 0.00 54.13 55.63 3fup s LEU 977 Cb 0.22 -3.58 0.14 0.00 0.03 0.00 0.00 46.19 42.99 3fup s LEU 977 CO -0.07 -0.95 1.12 0.00 0.23 0.00 0.00 176.35 176.69 3fup s ALA 978 N 1.86 -2.00 0.12 4.21 0.00 -1.26 -4.82 121.76 119.88 3fup s ALA 978 Ca 0.76 1.54 0.27 0.00 0.00 0.00 0.00 51.96 54.54 3fup s ALA 978 Cb -0.46 -0.43 1.08 0.00 0.00 0.00 0.00 23.12 23.32 3fup s ALA 978 CO 0.33 -0.47 1.89 1.79 0.00 0.00 0.00 175.76 179.30 3fup h THR 979 N 2.16 0.35 0.00 0.00 1.35 -1.93 -1.68 112.91 113.17 3fup h THR 979 Ca -0.14 -0.88 0.00 0.00 -0.55 0.00 0.00 66.41 64.84 3fup h THR 979 Cb 1.18 1.67 0.00 0.00 -1.73 0.00 0.00 68.15 69.27 3fup h THR 979 CO 0.26 0.14 0.00 0.08 -0.25 0.00 0.00 175.52 175.75 3fup h ARG 980 N 0.00 0.00 -0.48 4.72 0.11 -1.95 -2.19 114.38 114.59 3fup h ARG 980 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3fup h ARG 980 Cb 0.65 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.73 3fup h ARG 980 CO 0.02 0.00 0.00 0.09 0.10 0.00 0.00 179.97 180.18 3fup n ASN 981 N -2.51 3.32 -4.62 0.08 3.02 -0.63 -4.83 115.26 109.09 3fup n ASN 981 Ca -0.01 -1.97 -0.34 0.00 -0.03 0.00 0.00 54.58 52.23 3fup n ASN 981 Cb 0.12 -0.32 -0.10 0.00 -0.61 0.00 0.00 39.78 38.87 3fup n ASN 981 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3fup s ILE 982 N -1.05 3.99 0.12 2.41 -1.09 -0.86 -0.80 121.20 123.92 3fup s ILE 982 Ca 0.34 -0.37 0.07 0.00 -2.23 0.00 0.00 60.65 58.46 3fup s ILE 982 Cb 0.18 -2.66 -0.04 0.00 -1.58 0.00 0.00 42.46 38.36 3fup s ILE 982 CO 0.24 0.59 -0.06 -0.76 -1.23 0.00 0.00 174.94 173.73 3fup s LEU 983 N -0.76 3.20 -0.35 2.97 1.43 0.20 0.43 118.68 125.80 3fup s LEU 983 Ca 0.12 -0.35 -0.11 0.00 -1.03 0.00 0.00 54.13 52.76 3fup s LEU 983 Cb -0.11 -1.94 0.01 0.00 0.03 0.00 0.00 46.19 44.17 3fup s LEU 983 CO 0.02 0.15 0.19 -0.69 0.23 0.00 0.00 176.35 176.26 3fup s VAL 984 N -1.37 4.69 -0.00 -1.59 1.01 -0.69 -0.69 120.40 121.75 3fup s VAL 984 Ca 0.24 -0.61 -0.21 0.00 0.00 0.00 0.00 61.98 61.40 3fup s VAL 984 Cb -0.11 -3.50 -0.22 0.00 0.00 0.00 0.00 36.38 32.55 3fup s VAL 984 CO 0.16 -0.09 1.11 -0.08 0.00 0.00 0.00 175.10 176.19 3fup h GLU 985 N 8.42 0.36 0.00 2.72 4.81 -1.81 -3.35 114.58 125.72 3fup h GLU 985 Ca -0.29 -0.36 -0.03 0.00 -0.13 0.00 0.00 59.36 58.56 3fup h GLU 985 Cb 1.13 0.09 0.01 0.00 0.63 0.00 0.00 28.75 30.61 3fup h GLU 985 CO 0.65 1.03 0.25 0.27 -0.73 0.00 0.00 179.01 180.48 3fup n ASN 986 N -4.31 -2.11 -0.15 1.04 0.23 -1.19 -4.87 115.26 103.90 3fup n ASN 986 Ca -0.10 -2.46 -0.03 0.00 -0.53 0.00 0.00 54.58 51.46 3fup n ASN 986 Cb 0.60 3.51 -0.03 0.00 -2.08 0.00 0.00 39.78 41.79 3fup n ASN 986 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 3fup n GLU 987 N -0.49 -0.14 -0.06 -3.83 1.02 -1.26 -2.61 120.64 113.27 3fup n GLU 987 Ca -0.08 0.55 0.12 0.00 -0.02 0.00 0.00 57.16 57.73 3fup n GLU 987 Cb 0.54 -0.82 0.19 0.00 -0.02 0.00 0.00 31.44 31.34 3fup n GLU 987 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3fup n ASN 988 N -4.47 2.90 -3.75 1.62 3.02 -1.26 -4.82 115.26 108.50 3fup n ASN 988 Ca 0.01 -1.93 -0.14 0.00 -0.03 0.00 0.00 54.58 52.50 3fup n ASN 988 Cb 0.11 -0.07 -0.14 0.00 -0.61 0.00 0.00 39.78 39.06 3fup n ASN 988 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 3fup s ARG 989 N -1.85 0.09 0.20 3.52 3.52 -1.07 -4.93 118.95 118.42 3fup s ARG 989 Ca 0.32 0.37 0.10 0.00 -0.13 0.00 0.00 55.73 56.40 3fup s ARG 989 Cb 0.21 -0.18 -0.04 0.00 -1.56 0.00 0.00 34.95 33.37 3fup s ARG 989 CO 0.31 -0.17 -0.16 0.14 -0.81 0.00 0.00 175.30 174.61 3fup s VAL 990 N 1.19 2.79 0.12 7.11 -7.23 -1.26 -2.39 120.40 120.72 3fup s VAL 990 Ca -0.09 -1.92 0.09 0.00 -1.81 0.00 0.00 61.98 58.25 3fup s VAL 990 Cb -0.12 -2.38 -0.04 0.00 0.56 0.00 0.00 36.38 34.40 3fup s VAL 990 CO -0.06 -0.17 -0.21 -0.54 -0.31 0.00 0.00 175.10 173.81 3fup s LYS 991 N -2.91 1.18 0.09 4.82 1.02 0.13 -4.53 119.74 119.54 3fup s LYS 991 Ca 0.24 -1.22 -0.31 0.00 0.02 0.00 0.00 55.97 54.70 3fup s LYS 991 Cb -0.08 -1.44 -0.07 0.00 -0.52 0.00 0.00 37.83 35.73 3fup s LYS 991 CO 0.13 0.33 1.32 0.42 -0.92 0.00 0.00 175.35 176.63 3fup s ILE 992 N -1.30 3.61 0.00 2.17 1.01 0.53 0.63 121.20 127.85 3fup s ILE 992 Ca 0.09 1.15 0.00 0.00 0.00 0.00 0.00 60.65 61.88 3fup s ILE 992 Cb -0.09 -3.73 0.00 0.00 0.01 0.00 0.00 42.46 38.64 3fup s ILE 992 CO 0.05 0.08 0.79 0.61 0.00 0.00 0.00 174.94 176.47 3fup n GLY 993 N 3.40 1.19 3.31 6.18 0.00 0.02 -1.71 105.19 117.59 3fup n GLY 993 Ca 0.11 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.99 3fup n GLY 993 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3fup s ASP 994 N -0.62 -0.42 -0.05 1.61 2.15 -1.23 -4.96 116.67 113.15 3fup s ASP 994 Ca 0.00 0.74 0.12 0.00 0.43 0.00 0.00 52.55 53.84 3fup s ASP 994 Cb 0.00 0.78 0.22 0.00 -0.30 0.00 0.00 42.92 43.62 3fup s ASP 994 CO 0.00 -0.21 1.10 0.49 -0.17 0.00 0.00 175.17 176.38 3fup n PHE 995 N 2.56 0.00 -0.17 -5.34 3.72 -1.26 -4.90 117.46 112.07 3fup n PHE 995 Ca -0.15 -0.52 0.21 0.00 -0.05 0.00 0.00 57.45 56.95 3fup n PHE 995 Cb 0.57 -0.12 0.59 0.00 -0.94 0.00 0.00 39.48 39.58 3fup n PHE 995 CO 0.00 0.00 0.00 0.78 -0.05 0.00 0.00 176.76 177.49 3fup h GLY 996 N 0.36 0.49 -1.00 1.37 0.00 -1.95 -2.81 103.07 99.53 3fup h GLY 996 Ca -0.06 -0.11 0.00 0.00 0.00 0.00 0.00 47.33 47.17 3fup h GLY 996 CO 0.02 0.01 0.00 1.04 0.00 0.00 0.00 176.54 177.61 3fup n LEU 997 N -4.42 2.78 -4.72 3.11 4.77 -1.26 -4.99 117.00 112.26 3fup n LEU 997 Ca 0.17 -2.08 -0.42 0.00 -0.03 0.00 0.00 56.01 53.65 3fup n LEU 997 Cb 0.72 -0.20 -0.03 0.00 -2.33 0.00 0.00 43.42 41.57 3fup n LEU 997 CO 0.34 0.68 0.75 -0.89 -1.33 0.00 0.00 177.39 176.94 3fup s THR 998 N -1.14 4.44 0.24 -5.08 2.01 -1.06 -4.65 115.64 110.39 3fup s THR 998 Ca 0.19 1.83 0.10 0.00 0.31 0.00 0.00 61.69 64.13 3fup s THR 998 Cb 0.11 -4.17 -0.04 0.00 0.01 0.00 0.00 72.50 68.40 3fup s THR 998 CO 0.12 0.19 -0.10 -0.54 -0.69 0.00 0.00 174.62 173.59 3fup s LYS 999 N 0.67 1.99 -0.18 4.92 -0.14 -0.28 -4.91 119.74 121.81 3fup s LYS 999 Ca 0.53 -1.47 -0.11 0.00 -1.36 0.00 0.00 55.97 53.55 3fup s LYS 999 Cb -0.25 -2.03 -0.05 0.00 -1.68 0.00 0.00 37.83 33.82 3fup s LYS 999 CO 0.30 0.38 0.18 0.08 -0.76 0.00 0.00 175.35 175.53 3fup s VAL 1000N -2.11 5.38 0.30 3.17 1.01 -1.26 -1.11 120.40 125.76 3fup s VAL 1000Ca 0.28 0.31 -0.30 0.00 0.00 0.00 0.00 61.98 62.27 3fup s VAL 1000Cb -0.07 -3.52 -0.12 0.00 0.00 0.00 0.00 36.38 32.67 3fup s VAL 1000CO 0.16 0.43 1.59 0.18 0.00 0.00 0.00 175.10 177.46 3fup n LEU 1001N 3.48 4.35 -4.73 3.92 4.77 0.14 -4.97 117.00 123.97 3fup n LEU 1001Ca -0.15 1.15 -0.38 0.00 -0.03 0.00 0.00 56.01 56.60 3fup n LEU 1001Cb 0.52 -1.59 0.05 0.00 -2.33 0.00 0.00 43.42 40.07 3fup n LEU 1001CO 0.38 0.14 0.92 -0.81 -1.33 0.00 0.00 177.39 176.69 3fup n PRO 1002N 2.08 1.46 -0.05 3.23 -0.04 -1.26 -4.88 135.00 135.54 3fup n PRO 1002Ca 0.08 0.55 0.03 0.00 -0.04 0.00 0.00 63.50 64.12 3fup n PRO 1002Cb 0.37 -2.53 0.39 0.00 -0.04 0.00 0.00 33.50 31.69 3fup n PRO 1002CO 0.00 0.00 0.00 1.96 -0.04 0.00 0.00 175.50 177.42 3fup h GLN 1003N 1.09 0.64 -0.00 0.54 4.20 -2.01 -2.36 115.11 117.21 3fup h GLN 1003Ca -0.51 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.17 3fup h GLN 1003Cb 1.32 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.96 3fup h GLN 1003CO 0.55 0.42 -0.32 -0.40 -0.67 0.00 0.00 178.83 178.42 3fup n ASP 1004N -4.46 0.46 -4.28 1.46 5.75 -1.26 -4.92 116.55 109.29 3fup n ASP 1004Ca 0.04 -0.21 -0.15 0.00 -0.01 0.00 0.00 54.79 54.46 3fup n ASP 1004Cb 0.06 0.04 -0.10 0.00 -1.03 0.00 0.00 41.12 40.08 3fup n ASP 1004CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 3fup s LYS 1005N -2.87 1.17 -0.09 0.11 -0.14 -0.89 -5.28 119.74 111.75 3fup s LYS 1005Ca 0.16 -1.55 0.12 0.00 -1.36 0.00 0.00 55.97 53.34 3fup s LYS 1005Cb 0.18 -0.57 0.30 0.00 -1.68 0.00 0.00 37.83 36.06 3fup s LYS 1005CO 0.61 -0.02 1.22 0.39 -0.76 0.00 0.00 175.35 176.79 3fup n GLU 1006N -0.29 2.45 -3.66 1.68 -0.58 -1.26 -4.48 120.64 114.50 3fup n GLU 1006Ca -0.08 -2.31 -0.07 0.00 -0.42 0.00 0.00 57.16 54.28 3fup n GLU 1006Cb 0.62 -1.44 -0.08 0.00 -0.57 0.00 0.00 31.44 29.97 3fup n GLU 1006CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 3fup s LYS 1009N -2.07 0.44 0.21 3.49 1.02 -1.26 -4.50 119.74 117.07 3fup s LYS 1009Ca 0.26 1.11 0.01 0.00 0.02 0.00 0.00 55.97 57.37 3fup s LYS 1009Cb 0.20 0.36 -0.05 0.00 -0.52 0.00 0.00 37.83 37.83 3fup s LYS 1009CO 0.07 -0.21 0.06 0.08 -0.92 0.00 0.00 175.35 174.43 3fup s VAL 1010N 2.31 0.52 -0.36 3.17 1.01 -0.72 -5.03 120.40 121.30 3fup s VAL 1010Ca -0.05 -1.99 0.06 0.00 0.00 0.00 0.00 61.98 60.00 3fup s VAL 1010Cb -0.10 -2.38 0.17 0.00 0.00 0.00 0.00 36.38 34.07 3fup s VAL 1010CO -0.15 -0.22 0.53 -0.75 0.00 0.00 0.00 175.10 174.51 3fup s LYS 1011N -4.00 0.67 -0.04 2.72 2.47 -1.26 -4.74 119.74 115.56 3fup s LYS 1011Ca 0.32 -0.23 0.02 0.00 -1.56 0.00 0.00 55.97 54.51 3fup s LYS 1011Cb 0.07 -0.15 -0.03 0.00 -1.46 0.00 0.00 37.83 36.26 3fup s LYS 1011CO 0.09 -1.15 -0.06 -2.00 0.16 0.00 0.00 175.35 172.39 3fup s GLU 1012N 2.00 2.70 -0.31 4.03 2.56 -1.26 -5.08 118.70 123.33 3fup s GLU 1012Ca 0.14 -0.60 0.02 0.00 0.00 0.00 0.00 54.97 54.53 3fup s GLU 1012Cb -0.09 -2.58 0.09 0.00 2.00 0.00 0.00 34.13 33.55 3fup s GLU 1012CO -0.13 0.64 0.03 -1.25 -0.56 0.00 0.00 175.26 174.00 3fup s PRO 1013N -1.07 1.36 0.00 4.30 0.04 -1.26 -5.04 135.00 133.33 3fup s PRO 1013Ca 0.14 -1.50 0.00 0.00 0.04 0.00 0.00 61.00 59.69 3fup s PRO 1013Cb -0.11 -2.78 0.00 0.00 0.04 0.00 0.00 34.50 31.65 3fup s PRO 1013CO 0.04 -0.87 0.00 0.41 0.04 0.00 0.00 177.00 176.62 3fup n GLY 1014N 4.48 0.34 3.13 0.56 0.00 -1.26 -5.08 105.19 107.36 3fup n GLY 1014Ca -0.01 -0.55 -0.33 0.00 0.00 0.00 0.00 46.02 45.12 3fup n GLY 1014CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3fup s GLU 1015N 0.00 2.68 0.01 1.61 2.56 -1.26 -5.10 118.70 119.20 3fup s GLU 1015Ca 0.00 -1.05 -0.11 0.00 0.00 0.00 0.00 54.97 53.80 3fup s GLU 1015Cb 0.00 -2.80 -0.05 0.00 2.00 0.00 0.00 34.13 33.27 3fup s GLU 1015CO 0.00 -0.39 0.35 -1.12 -0.56 0.00 0.00 175.26 173.54 3fup s SER 1016N 1.23 6.67 -1.36 -1.70 0.01 -1.26 -5.00 113.70 112.29 3fup s SER 1016Ca -0.01 0.80 -0.15 0.00 1.31 0.00 0.00 55.95 57.90 3fup s SER 1016Cb -0.16 -2.19 0.01 0.00 0.21 0.00 0.00 66.02 63.89 3fup s SER 1016CO -0.08 0.28 2.20 -0.81 0.41 0.00 0.00 173.24 175.25 3fup n PRO 1017N 1.49 2.67 0.19 12.44 -0.04 -1.26 -4.77 135.00 145.72 3fup n PRO 1017Ca -0.13 -2.48 0.03 0.00 -0.04 0.00 0.00 63.50 60.89 3fup n PRO 1017Cb 0.53 -3.22 0.39 0.00 -0.04 0.00 0.00 33.50 31.15 3fup n PRO 1017CO 0.00 0.00 0.00 -0.84 -0.04 0.00 0.00 175.50 174.62 3fup h ILE 1018N 4.05 1.21 0.00 0.52 3.07 -1.96 -0.30 117.51 124.10 3fup h ILE 1018Ca 0.55 -1.19 0.00 0.00 1.55 0.00 0.00 64.86 65.77 3fup h ILE 1018Cb 0.63 1.65 0.00 0.00 -0.27 0.00 0.00 36.82 38.83 3fup h ILE 1018CO 1.90 0.34 0.00 0.49 -1.05 0.00 0.00 178.15 179.82 3fup n PHE 1019N -4.08 0.00 0.54 0.16 3.72 -1.26 -0.91 117.46 115.63 3fup n PHE 1019Ca -0.02 0.00 0.06 0.00 -0.05 0.00 0.00 57.45 57.44 3fup n PHE 1019Cb 0.39 0.00 0.01 0.00 -0.94 0.00 0.00 39.48 38.94 3fup n PHE 1019CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 176.76 177.62 3fup n TRP 1020N -0.96 0.00 -3.27 1.38 8.01 -0.13 -4.84 117.44 117.63 3fup n TRP 1020Ca 0.16 0.00 -0.38 0.00 -1.31 0.00 0.00 57.50 55.97 3fup n TRP 1020Cb 0.07 0.00 -0.06 0.00 -2.01 0.00 0.00 31.31 29.32 3fup n TRP 1020CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 177.69 177.39 3fup s TYR 1021N -1.44 3.65 0.62 -5.99 1.51 -0.09 -4.01 117.35 111.60 3fup s TYR 1021Ca 0.11 1.10 -0.18 0.00 -1.01 0.00 0.00 57.07 57.09 3fup s TYR 1021Cb 0.10 -2.55 -0.05 0.00 -0.11 0.00 0.00 41.96 39.35 3fup s TYR 1021CO 0.27 0.34 0.90 0.00 -1.11 0.00 0.00 175.55 175.95 3fup n ALA 1022N 2.84 -0.05 -0.31 3.71 0.00 -1.26 -4.87 120.51 120.57 3fup n ALA 1022Ca -0.08 -0.02 0.04 0.00 0.00 0.00 0.00 53.44 53.38 3fup n ALA 1022Cb 0.51 -2.07 0.19 0.00 0.00 0.00 0.00 19.45 18.08 3fup n ALA 1022CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 3fup h PRO 1023N 0.34 0.78 0.00 0.00 0.11 -1.95 -1.27 132.00 130.01 3fup h PRO 1023Ca -0.48 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.58 3fup h PRO 1023Cb 1.37 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.30 3fup h PRO 1023CO 0.50 0.51 0.00 -0.85 -0.21 0.00 0.00 178.00 177.95 3fup n GLU 1024N -4.74 0.10 0.11 1.05 0.00 -1.26 -1.17 120.64 114.73 3fup n GLU 1024Ca 0.15 0.36 -0.19 0.00 0.00 0.00 0.00 57.16 57.49 3fup n GLU 1024Cb 0.32 -1.70 -0.14 0.00 0.00 0.00 0.00 31.44 29.93 3fup n GLU 1024CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.13 177.90 3fup h SER 1025N 0.00 0.59 0.13 -1.84 0.02 -1.37 -1.92 113.55 109.15 3fup h SER 1025Ca 0.00 -0.61 -0.26 0.00 -0.84 0.00 0.00 61.79 60.08 3fup h SER 1025Cb 0.28 -0.19 0.03 0.00 0.14 0.00 0.00 62.40 62.66 3fup h SER 1025CO 0.00 1.46 -1.09 -0.07 -1.14 0.00 0.00 176.83 175.99 3fup h LEU 1026N 0.13 0.74 0.23 5.07 3.38 -1.11 -1.57 115.31 122.18 3fup h LEU 1026Ca -0.17 -0.85 -0.31 0.00 0.09 0.00 0.00 57.88 56.64 3fup h LEU 1026Cb 1.99 -0.23 0.03 0.00 0.09 0.00 0.00 40.66 42.53 3fup h LEU 1026CO 0.22 1.52 -1.37 0.71 0.09 0.00 0.00 178.44 179.61 3fup h THR 1027N 0.06 1.29 0.00 0.22 1.35 -1.28 -3.40 112.91 111.15 3fup h THR 1027Ca -0.17 -2.64 0.00 0.00 -0.55 0.00 0.00 66.41 63.05 3fup h THR 1027Cb 1.80 3.05 0.00 0.00 -1.73 0.00 0.00 68.15 71.27 3fup h THR 1027CO 0.21 0.79 0.00 -0.62 -0.25 0.00 0.00 175.52 175.65 3fup n GLU 1028N -3.80 -0.13 -3.53 4.72 1.02 -0.81 -5.01 120.64 113.10 3fup n GLU 1028Ca -0.17 -0.63 -0.20 0.00 -0.02 0.00 0.00 57.16 56.14 3fup n GLU 1028Cb 1.04 -0.93 0.00 0.00 -0.02 0.00 0.00 31.44 31.53 3fup n GLU 1028CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3fup n SER 1029N -0.09 -3.68 -3.73 1.62 7.64 -0.59 -4.73 113.62 110.05 3fup n SER 1029Ca 0.00 -0.77 -0.29 0.00 1.01 0.00 0.00 58.87 58.82 3fup n SER 1029Cb 0.09 -1.23 -0.15 0.00 -1.01 0.00 0.00 64.21 61.90 3fup n SER 1029CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 3fup s LYS 1030N -4.39 0.72 -0.09 1.43 2.20 -0.79 -1.75 119.74 117.07 3fup s LYS 1030Ca 0.01 -0.84 0.02 0.00 -0.36 0.00 0.00 55.97 54.80 3fup s LYS 1030Cb -0.01 -2.00 -0.02 0.00 -1.51 0.00 0.00 37.83 34.29 3fup s LYS 1030CO 0.70 -0.87 -0.15 -0.06 -0.36 0.00 0.00 175.35 174.61 3fup s PHE 1031N 1.71 2.72 0.00 4.03 0.08 -1.26 -4.02 117.98 121.23 3fup s PHE 1031Ca 0.06 -0.47 0.00 0.00 0.12 0.00 0.00 56.93 56.64 3fup s PHE 1031Cb -0.17 -1.73 0.00 0.00 -0.57 0.00 0.00 43.02 40.55 3fup s PHE 1031CO -0.20 -0.06 0.00 -1.13 -0.10 0.00 0.00 175.22 173.73 3fup n SER 1032N 2.98 0.00 0.03 1.36 3.41 -1.26 -4.77 113.62 115.36 3fup n SER 1032Ca -0.18 -0.34 -0.14 0.00 -0.26 0.00 0.00 58.87 57.95 3fup n SER 1032Cb 0.52 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.45 3fup n SER 1032CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 3fup h VAL 1033N 0.34 1.34 0.00 -3.33 2.07 -1.92 -3.17 116.25 111.58 3fup h VAL 1033Ca 0.00 -2.13 -0.02 0.00 0.82 0.00 0.00 66.70 65.37 3fup h VAL 1033Cb 0.00 2.12 -0.00 0.00 -1.52 0.00 0.00 31.29 31.89 3fup h VAL 1033CO 0.00 0.65 -0.10 0.00 0.02 0.00 0.00 177.57 178.15 3fup h ALA 1034N 0.74 1.03 0.00 1.67 0.00 -1.92 -0.36 119.26 120.42 3fup h ALA 1034Ca -0.05 -0.09 -0.13 0.00 0.00 0.00 0.00 54.91 54.64 3fup h ALA 1034Cb 1.41 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 19.16 3fup h ALA 1034CO 0.15 0.12 -0.93 0.66 0.00 0.00 0.00 179.25 179.25 3fup h SER 1035N 0.00 0.00 -0.58 0.00 4.64 -1.91 -2.55 113.55 113.16 3fup h SER 1035Ca -0.00 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.28 3fup h SER 1035Cb 0.58 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.65 3fup h SER 1035CO 0.01 0.51 0.22 0.44 -0.87 0.00 0.00 176.83 177.14 3fup h ASP 1036N 0.00 0.81 -0.34 4.97 3.32 -1.31 -2.29 116.42 121.59 3fup h ASP 1036Ca -0.07 -0.18 0.05 0.00 0.02 0.00 0.00 57.03 56.85 3fup h ASP 1036Cb 1.45 -0.21 -0.05 0.00 0.22 0.00 0.00 39.33 40.74 3fup h ASP 1036CO 0.05 0.77 0.06 0.58 -1.72 0.00 0.00 179.24 178.99 3fup h VAL 1037N 0.80 0.82 -0.37 -1.35 2.07 -1.10 0.63 116.25 117.75 3fup h VAL 1037Ca 0.19 -0.06 0.08 0.00 0.82 0.00 0.00 66.70 67.73 3fup h VAL 1037Cb 0.23 0.63 -0.09 0.00 -1.52 0.00 0.00 31.29 30.54 3fup h VAL 1037CO -0.01 0.03 -0.25 -0.25 0.02 0.00 0.00 177.57 177.11 3fup h TRP 1038N 0.18 -0.65 -0.14 1.57 2.91 -1.29 -1.30 115.95 117.23 3fup h TRP 1038Ca 0.16 0.05 -0.09 0.00 1.13 0.00 0.00 58.89 60.14 3fup h TRP 1038Cb 0.19 0.34 -0.01 0.00 -0.51 0.00 0.00 29.16 29.17 3fup h TRP 1038CO -0.19 -0.32 -0.33 0.77 -1.03 0.00 0.00 178.44 177.34 3fup h SER 1039N -0.19 0.28 -0.66 2.65 0.02 -1.09 -1.50 113.55 113.05 3fup h SER 1039Ca 0.18 -0.10 0.05 0.00 -0.84 0.00 0.00 61.79 61.08 3fup h SER 1039Cb 0.47 -0.08 -0.05 0.00 0.14 0.00 0.00 62.40 62.89 3fup h SER 1039CO -0.48 0.59 0.37 0.15 -1.14 0.00 0.00 176.83 176.33 3fup h PHE 1040N 0.24 0.69 -0.91 3.45 3.57 -0.26 -0.01 116.94 123.70 3fup h PHE 1040Ca 0.03 0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.66 3fup h PHE 1040Cb 0.70 -0.21 -0.07 0.00 2.79 0.00 0.00 35.95 39.15 3fup h PHE 1040CO 0.01 0.35 0.58 0.78 -2.23 0.00 0.00 178.31 177.80 3fup h GLY 1041N 0.70 1.33 1.14 2.40 0.00 -0.21 0.07 103.07 108.50 3fup h GLY 1041Ca 0.29 -0.37 -0.13 0.00 0.00 0.00 0.00 47.33 47.12 3fup h GLY 1041CO -0.16 0.19 -0.22 -2.08 0.00 0.00 0.00 176.54 174.26 3fup h VAL 1042N 0.88 1.27 -0.26 4.60 2.07 -0.79 -1.10 116.25 122.92 3fup h VAL 1042Ca 0.43 -1.38 0.03 0.00 0.82 0.00 0.00 66.70 66.59 3fup h VAL 1042Cb 0.46 1.13 -0.03 0.00 -1.52 0.00 0.00 31.29 31.33 3fup h VAL 1042CO -0.19 0.48 0.08 0.58 0.02 0.00 0.00 177.57 178.54 3fup h VAL 1043N 0.84 0.92 -0.31 2.57 2.07 -0.42 0.90 116.25 122.82 3fup h VAL 1043Ca 0.11 -0.07 0.01 0.00 0.82 0.00 0.00 66.70 67.57 3fup h VAL 1043Cb 0.80 0.71 -0.02 0.00 -1.52 0.00 0.00 31.29 31.25 3fup h VAL 1043CO 0.07 0.04 0.18 0.25 0.02 0.00 0.00 177.57 178.12 3fup h LEU 1044N 0.20 0.29 -0.37 2.57 5.85 -0.86 0.12 115.31 123.10 3fup h LEU 1044Ca 0.12 0.00 0.06 0.00 0.84 0.00 0.00 57.88 58.90 3fup h LEU 1044Cb 0.09 -0.06 -0.09 0.00 0.37 0.00 0.00 40.66 40.98 3fup h LEU 1044CO -0.13 0.21 -0.47 0.22 -0.34 0.00 0.00 178.44 177.93 3fup h TYR 1045N 0.37 -1.39 -0.89 1.25 3.20 -1.04 -2.27 116.97 116.18 3fup h TYR 1045Ca 0.12 0.07 0.13 0.00 3.14 0.00 0.00 58.73 62.19 3fup h TYR 1045Cb 0.00 0.66 -0.09 0.00 1.54 0.00 0.00 36.73 38.84 3fup h TYR 1045CO -0.08 -0.46 0.51 0.93 -1.64 0.00 0.00 178.16 177.42 3fup h GLU 1046N -0.37 0.75 -1.01 1.82 5.08 0.48 -1.08 114.58 120.25 3fup h GLU 1046Ca 0.11 -0.05 0.10 0.00 -1.00 0.00 0.00 59.36 58.53 3fup h GLU 1046Cb 0.60 -0.17 -0.08 0.00 0.50 0.00 0.00 28.75 29.60 3fup h GLU 1046CO -0.56 0.50 0.64 -0.07 -1.00 0.00 0.00 179.01 178.52 3fup h LEU 1047N 0.77 0.97 -1.85 1.33 3.38 -0.32 -2.00 115.31 117.60 3fup h LEU 1047Ca 0.46 0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.47 3fup h LEU 1047Cb 0.55 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.14 3fup h LEU 1047CO -0.31 0.56 0.00 0.49 0.09 0.00 0.00 178.44 179.27 3fup n PHE 1048N -4.57 0.05 0.89 1.13 3.72 -0.50 -2.62 117.46 115.56 3fup n PHE 1048Ca 0.18 -0.02 0.12 0.00 -0.05 0.00 0.00 57.45 57.67 3fup n PHE 1048Cb 0.29 0.00 0.14 0.00 -0.94 0.00 0.00 39.48 38.97 3fup n PHE 1048CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 176.76 176.96 3fup n THR 1049N 1.23 0.05 -2.96 4.37 -2.24 -0.66 -4.56 114.28 109.51 3fup n THR 1049Ca 0.15 -0.06 -0.20 0.00 -2.27 0.00 0.00 64.05 61.67 3fup n THR 1049Cb 0.57 0.35 0.01 0.00 -2.10 0.00 0.00 70.33 69.16 3fup n THR 1049CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3fup n TYR 1050N -1.62 -1.70 -2.72 4.78 4.01 -0.80 -1.98 117.16 117.12 3fup n TYR 1050Ca 0.04 0.34 -0.17 0.00 -0.16 0.00 0.00 57.90 57.96 3fup n TYR 1050Cb 0.36 -3.52 -0.00 0.00 -0.31 0.00 0.00 39.34 35.86 3fup n TYR 1050CO 0.00 0.00 0.00 -0.89 -0.46 0.00 0.00 176.86 175.51 3fup n ILE 1051N -4.02 -0.86 -1.68 -0.72 2.08 -1.16 -4.58 119.36 108.42 3fup n ILE 1051Ca -0.10 0.00 -0.43 0.00 0.56 0.00 0.00 62.75 62.78 3fup n ILE 1051Cb 0.60 -2.03 -0.01 0.00 -0.75 0.00 0.00 39.64 37.45 3fup n ILE 1051CO 0.00 0.00 0.00 1.21 0.56 0.00 0.00 176.55 178.32 3fup n GLU 1052N -3.17 2.04 0.02 0.38 2.13 -0.84 -4.93 120.64 116.27 3fup n GLU 1052Ca -0.12 0.72 -0.13 0.00 0.66 0.00 0.00 57.16 58.29 3fup n GLU 1052Cb 0.60 -2.31 -0.09 0.00 0.27 0.00 0.00 31.44 29.91 3fup n GLU 1052CO 0.00 0.00 0.00 0.87 -0.41 0.00 0.00 177.13 177.59 3fup h LYS 1053N 3.03 -0.06 0.00 5.31 1.57 -1.91 -2.53 116.57 121.97 3fup h LYS 1053Ca -0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3fup h LYS 1053Cb 1.28 0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.61 3fup h LYS 1053CO 0.66 0.29 0.00 0.66 -0.57 0.00 0.00 179.45 180.50 3fup h SER 1054N -0.43 0.00 -0.01 0.86 4.64 -2.00 -3.09 113.55 113.52 3fup h SER 1054Ca -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 3fup h SER 1054Cb 0.38 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.47 3fup h SER 1054CO 0.01 0.00 -0.46 0.29 -0.87 0.00 0.00 176.83 175.80 3fup n LYS 1055N -2.56 1.53 -1.41 4.77 4.76 -0.96 -4.49 118.16 119.79 3fup n LYS 1055Ca -0.02 -0.68 -0.37 0.00 -2.87 0.00 0.00 58.31 54.37 3fup n LYS 1055Cb 0.06 -1.32 0.05 0.00 -1.84 0.00 0.00 35.03 31.98 3fup n LYS 1055CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 3fup n SER 1056N -0.36 -0.74 -0.09 4.39 3.41 -1.17 -4.66 113.62 114.40 3fup n SER 1056Ca 0.06 0.69 -0.06 0.00 -0.26 0.00 0.00 58.87 59.30 3fup n SER 1056Cb 0.35 -1.23 -0.00 0.00 -0.26 0.00 0.00 64.21 63.07 3fup n SER 1056CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 175.04 174.23 3fup h PRO 1057N 0.02 -0.02 -0.50 4.33 0.11 -1.93 0.20 132.00 134.21 3fup h PRO 1057Ca -0.46 0.00 0.10 0.00 0.11 0.00 0.00 66.00 65.75 3fup h PRO 1057Cb 1.37 0.00 -0.09 0.00 0.11 0.00 0.00 31.00 32.40 3fup h PRO 1057CO 0.46 -0.01 -0.02 -1.35 -0.21 0.00 0.00 178.00 176.86 3fup h PRO 1058N -0.02 0.09 -0.47 1.05 0.11 -1.91 0.14 132.00 130.98 3fup h PRO 1058Ca 0.16 -0.01 -0.12 0.00 0.11 0.00 0.00 66.00 66.14 3fup h PRO 1058Cb 0.26 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 31.34 3fup h PRO 1058CO -0.35 0.06 -0.18 0.00 -0.21 0.00 0.00 178.00 177.32 3fup h ALA 1059N 1.46 0.79 0.11 -0.75 0.00 -1.74 -0.24 119.26 118.89 3fup h ALA 1059Ca 0.25 -0.37 -0.29 0.00 0.00 0.00 0.00 54.91 54.50 3fup h ALA 1059Cb 0.38 -0.17 0.02 0.00 0.00 0.00 0.00 17.79 18.02 3fup h ALA 1059CO -0.44 0.66 -1.21 0.93 0.00 0.00 0.00 179.25 179.19 3fup h GLU 1060N 0.82 0.54 -0.21 0.00 4.39 -0.18 -0.84 114.58 119.10 3fup h GLU 1060Ca 0.12 -0.73 -0.06 0.00 0.34 0.00 0.00 59.36 59.03 3fup h GLU 1060Cb 0.73 0.24 -0.01 0.00 -0.10 0.00 0.00 28.75 29.62 3fup h GLU 1060CO 0.06 1.32 -0.10 0.74 -1.16 0.00 0.00 179.01 179.87 3fup h PHE 1061N 0.24 0.49 -0.61 4.33 0.04 -0.78 -2.30 116.94 118.35 3fup h PHE 1061Ca -0.17 -0.12 0.09 0.00 2.80 0.00 0.00 57.97 60.57 3fup h PHE 1061Cb 1.89 -0.11 -0.07 0.00 2.20 0.00 0.00 35.95 39.86 3fup h PHE 1061CO 0.10 0.71 0.25 0.52 -0.60 0.00 0.00 178.31 179.30 3fup h MET 1062N 0.13 0.44 -0.27 1.51 2.86 -1.02 0.77 114.93 119.35 3fup h MET 1062Ca 0.05 -0.03 0.04 0.00 -2.06 0.00 0.00 59.70 57.70 3fup h MET 1062Cb 0.58 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 32.11 3fup h MET 1062CO 0.03 0.29 0.03 0.00 1.06 0.00 0.00 176.91 178.32 3fup h ARG 1063N 0.45 0.12 -0.06 1.72 3.08 -1.14 -1.91 114.38 116.64 3fup h ARG 1063Ca 0.30 -0.01 -0.08 0.00 0.07 0.00 0.00 59.98 60.26 3fup h ARG 1063Cb 0.34 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.35 3fup h ARG 1063CO -0.28 0.08 -0.35 0.52 -1.07 0.00 0.00 179.97 178.87 3fup h MET 1064N 0.12 0.11 0.00 0.04 2.86 -0.70 -2.16 114.93 115.21 3fup h MET 1064Ca 0.13 -0.04 0.00 0.00 -2.06 0.00 0.00 59.70 57.72 3fup h MET 1064Cb 0.15 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.80 3fup h MET 1064CO -0.19 0.45 -0.09 -0.89 1.06 0.00 0.00 176.91 177.25 3fup n ILE 1065N -4.10 0.35 0.00 -1.22 5.41 0.17 -5.03 119.36 114.94 3fup n ILE 1065Ca -0.02 -0.18 0.00 0.00 1.00 0.00 0.00 62.75 63.55 3fup n ILE 1065Cb 0.41 -0.46 0.00 0.00 -0.71 0.00 0.00 39.64 38.87 3fup n ILE 1065CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3fup n GLY 1066N 1.38 -1.61 1.63 7.39 0.00 -0.73 -4.62 105.19 108.63 3fup n GLY 1066Ca 0.06 -1.23 -0.11 0.00 0.00 0.00 0.00 46.02 44.73 3fup n GLY 1066CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3fup n ASN 1067N -0.61 4.48 -0.04 1.61 3.02 -1.23 -3.03 115.26 119.46 3fup n ASN 1067Ca 0.00 -2.78 -0.05 0.00 -0.03 0.00 0.00 54.58 51.73 3fup n ASN 1067Cb 0.00 -0.81 -0.04 0.00 -0.61 0.00 0.00 39.78 38.33 3fup n ASN 1067CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 3fup n ASP 1068N 0.10 3.43 0.00 6.41 5.75 -1.26 -4.98 116.55 125.99 3fup n ASP 1068Ca 0.25 -0.03 0.00 0.00 -0.01 0.00 0.00 54.79 55.00 3fup n ASP 1068Cb 0.82 0.04 0.00 0.00 -1.03 0.00 0.00 41.12 40.95 3fup n ASP 1068CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3fup n LYS 1069N -2.62 0.00 -0.07 0.11 5.02 -1.17 -4.65 118.16 114.78 3fup n LYS 1069Ca -0.13 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.06 3fup n LYS 1069Cb 0.66 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 35.60 3fup n LYS 1069CO 0.00 0.00 0.00 1.96 -0.52 0.00 0.00 177.40 178.84 3fup h GLN 1070N 0.00 0.00 0.00 1.97 4.20 -1.92 -3.41 115.11 115.95 3fup h GLN 1070Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3fup h GLN 1070Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 3fup h GLN 1070CO 0.00 0.47 0.00 0.41 -0.67 0.00 0.00 178.83 179.04 3fup n GLY 1071N 1.60 -3.32 0.15 3.46 0.00 -1.26 -4.61 105.19 101.22 3fup n GLY 1071Ca -0.13 0.61 0.00 0.00 0.00 0.00 0.00 46.02 46.50 3fup n GLY 1071CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3fup n GLN 1072N -2.01 0.00 -0.11 1.61 6.02 -1.26 -4.80 117.38 116.82 3fup n GLN 1072Ca 0.00 0.00 0.27 0.00 -0.01 0.00 0.00 57.00 57.26 3fup n GLN 1072Cb 0.00 -0.00 0.70 0.00 1.02 0.00 0.00 30.24 31.96 3fup n GLN 1072CO 0.00 0.00 0.00 0.52 -1.01 0.00 0.00 177.06 176.57 3fup h MET 1073N 0.11 0.00 0.42 -1.09 2.86 -1.92 -3.23 114.93 112.08 3fup h MET 1073Ca 0.00 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 3fup h MET 1073Cb 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 3fup h MET 1073CO 0.00 0.00 -0.32 0.82 1.06 0.00 0.00 176.91 178.47 3fup h ILE 1074N 0.00 0.34 -0.98 -1.22 2.04 -1.82 0.13 117.51 116.00 3fup h ILE 1074Ca 0.38 0.00 0.25 0.00 1.00 0.00 0.00 64.86 66.49 3fup h ILE 1074Cb 1.79 0.34 -0.13 0.00 -0.74 0.00 0.00 36.82 38.08 3fup h ILE 1074CO -0.00 0.00 0.55 0.58 0.00 0.00 0.00 178.15 179.27 3fup h VAL 1075N -0.74 0.49 0.01 1.67 2.07 -1.96 0.41 116.25 118.21 3fup h VAL 1075Ca -0.04 -0.17 -0.21 0.00 0.82 0.00 0.00 66.70 67.09 3fup h VAL 1075Cb 0.63 -0.06 -0.03 0.00 -1.52 0.00 0.00 31.29 30.31 3fup h VAL 1075CO 0.00 0.09 -1.01 -0.26 0.02 0.00 0.00 177.57 176.41 3fup h PHE 1076N 0.51 0.05 -0.05 1.57 0.04 -1.42 0.77 116.94 118.42 3fup h PHE 1076Ca 0.64 -0.04 -0.15 0.00 2.80 0.00 0.00 57.97 61.22 3fup h PHE 1076Cb 1.25 -0.00 -0.01 0.00 2.20 0.00 0.00 35.95 39.39 3fup h PHE 1076CO -0.03 1.02 -0.65 0.45 -0.60 0.00 0.00 178.31 178.49 3fup h HIS 1077N 0.01 0.24 0.29 -0.55 3.86 0.29 -2.48 115.15 116.81 3fup h HIS 1077Ca -0.02 -0.10 -0.01 0.00 -1.16 0.00 0.00 60.37 59.07 3fup h HIS 1077Cb 1.77 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 30.20 3fup h HIS 1077CO 0.01 0.78 -0.14 1.25 0.86 0.00 0.00 177.93 180.69 3fup h LEU 1078N 0.13 -0.33 -0.36 2.43 5.85 0.07 -2.01 115.31 121.10 3fup h LEU 1078Ca -0.01 -0.02 0.08 0.00 0.84 0.00 0.00 57.88 58.76 3fup h LEU 1078Cb 1.17 0.08 -0.07 0.00 0.37 0.00 0.00 40.66 42.21 3fup h LEU 1078CO 0.10 -0.19 -0.12 0.40 -0.34 0.00 0.00 178.44 178.28 3fup h ILE 1079N -0.44 0.57 -0.92 4.05 2.04 -0.84 0.51 117.51 122.49 3fup h ILE 1079Ca -0.04 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.83 3fup h ILE 1079Cb 0.33 0.57 -0.05 0.00 -0.74 0.00 0.00 36.82 36.94 3fup h ILE 1079CO 0.06 0.00 0.59 -0.33 0.00 0.00 0.00 178.15 178.48 3fup h GLU 1080N -0.04 1.22 -0.21 2.37 4.39 -1.45 0.50 114.58 121.36 3fup h GLU 1080Ca 0.18 -0.08 -0.05 0.00 0.34 0.00 0.00 59.36 59.74 3fup h GLU 1080Cb 0.31 -0.27 -0.01 0.00 -0.10 0.00 0.00 28.75 28.69 3fup h GLU 1080CO -0.40 0.82 -0.07 1.25 -1.16 0.00 0.00 179.01 179.46 3fup h LEU 1081N 1.25 0.43 -0.62 1.33 5.85 -0.53 -0.65 115.31 122.36 3fup h LEU 1081Ca 0.33 -0.38 0.04 0.00 0.84 0.00 0.00 57.88 58.72 3fup h LEU 1081Cb -0.12 -0.12 -0.05 0.00 0.37 0.00 0.00 40.66 40.75 3fup h LEU 1081CO -0.07 0.71 0.36 -0.07 -0.34 0.00 0.00 178.44 179.03 3fup h LEU 1082N 0.14 0.55 -1.75 2.25 3.38 -0.58 0.11 115.31 119.41 3fup h LEU 1082Ca 0.05 0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.06 3fup h LEU 1082Cb 0.53 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.17 3fup h LEU 1082CO 0.02 0.37 0.21 0.50 0.09 0.00 0.00 178.44 179.63 3fup h LYS 1083N 0.68 0.32 -0.51 1.13 3.64 -0.49 -0.23 116.57 121.11 3fup h LYS 1083Ca 0.27 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.63 3fup h LYS 1083Cb 0.11 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 3fup h LYS 1083CO -0.15 0.21 0.00 0.09 -2.27 0.00 0.00 179.45 177.34 3fup n ASN 1084N -4.49 2.29 -3.36 4.20 3.02 -0.29 -4.91 115.26 111.72 3fup n ASN 1084Ca 0.02 -2.16 -0.22 0.00 -0.03 0.00 0.00 54.58 52.20 3fup n ASN 1084Cb 0.14 -0.36 0.07 0.00 -0.61 0.00 0.00 39.78 39.02 3fup n ASN 1084CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 3fup n ASN 1085N 0.40 -6.01 -4.75 6.41 3.02 -0.10 -5.01 115.26 109.23 3fup n ASN 1085Ca 0.12 -0.50 -0.40 0.00 -0.03 0.00 0.00 54.58 53.77 3fup n ASN 1085Cb 0.43 -4.69 -0.05 0.00 -0.61 0.00 0.00 39.78 34.86 3fup n ASN 1085CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 3fup s GLY 1086N -3.31 2.91 0.12 7.41 0.00 0.34 -5.01 107.32 109.78 3fup s GLY 1086Ca 0.54 0.42 0.01 0.00 0.00 0.00 0.00 44.72 45.68 3fup s GLY 1086CO 0.67 1.17 -0.01 0.50 0.00 0.00 0.00 173.10 175.43 3fup s ARG 1087N -0.34 0.89 0.42 2.90 1.81 -1.26 -4.35 118.95 119.02 3fup s ARG 1087Ca 0.41 -1.40 -0.26 0.00 -1.72 0.00 0.00 55.73 52.76 3fup s ARG 1087Cb -0.22 -0.04 -0.10 0.00 -0.45 0.00 0.00 34.95 34.15 3fup s ARG 1087CO 0.26 -0.13 1.36 1.28 -0.68 0.00 0.00 175.30 177.40 3fup n LEU 1088N -0.08 4.50 -4.89 2.53 4.77 -1.26 -4.98 117.00 117.59 3fup n LEU 1088Ca -0.09 1.13 -0.29 0.00 -0.03 0.00 0.00 56.01 56.73 3fup n LEU 1088Cb 0.62 -1.55 0.04 0.00 -2.33 0.00 0.00 43.42 40.20 3fup n LEU 1088CO 0.31 -0.35 0.70 -2.16 -1.33 0.00 0.00 177.39 174.55 3fup s PRO 1089N -2.26 2.91 -0.10 3.23 0.04 -1.26 -4.99 135.00 132.57 3fup s PRO 1089Ca 0.60 0.37 -0.29 0.00 0.04 0.00 0.00 61.00 61.71 3fup s PRO 1089Cb -0.49 -2.08 -0.06 0.00 0.04 0.00 0.00 34.50 31.92 3fup s PRO 1089CO 0.59 -0.93 1.81 0.50 0.04 0.00 0.00 177.00 179.00 3fup s ARG 1090N -5.27 3.92 0.29 4.56 3.52 -1.26 -4.94 118.95 119.78 3fup s ARG 1090Ca 0.57 2.14 -0.27 0.00 -0.13 0.00 0.00 55.73 58.04 3fup s ARG 1090Cb -0.11 -4.10 -0.14 0.00 -1.56 0.00 0.00 34.95 29.04 3fup s ARG 1090CO 0.50 -1.17 0.92 -2.30 -0.81 0.00 0.00 175.30 172.45 3fup n PRO 1091N 7.60 1.14 -1.62 5.12 -0.02 -1.26 -4.82 135.00 141.14 3fup n PRO 1091Ca 0.20 0.40 -0.52 0.00 -2.02 0.00 0.00 63.50 61.56 3fup n PRO 1091Cb 0.43 -1.73 -0.06 0.00 -0.02 0.00 0.00 33.50 32.12 3fup n PRO 1091CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 3fup n ASP 1092N 1.28 1.89 0.00 2.55 8.00 -1.26 -0.11 116.55 128.90 3fup n ASP 1092Ca 0.11 1.11 0.00 0.00 0.71 0.00 0.00 54.79 56.71 3fup n ASP 1092Cb 0.32 -1.20 0.00 0.00 -0.02 0.00 0.00 41.12 40.22 3fup n ASP 1092CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3fup n GLY 1093N 2.88 0.68 3.55 0.44 0.00 -1.26 -4.93 105.19 106.55 3fup n GLY 1093Ca 0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.87 3fup n GLY 1093CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3fup n PRO 1095N 9.07 0.00 -2.13 0.00 -0.02 -1.26 -4.74 135.00 135.91 3fup n PRO 1095Ca 0.30 0.00 -0.32 0.00 -2.02 0.00 0.00 63.50 61.47 3fup n PRO 1095Cb 0.52 -0.44 0.02 0.00 -0.02 0.00 0.00 33.50 33.59 3fup n PRO 1095CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 3fup n ASP 1096N 0.96 5.96 0.00 2.55 2.03 -1.26 -3.05 116.55 123.74 3fup n ASP 1096Ca 0.06 -3.77 0.00 0.00 0.52 0.00 0.00 54.79 51.60 3fup n ASP 1096Cb 0.14 -0.70 0.00 0.00 -0.72 0.00 0.00 41.12 39.85 3fup n ASP 1096CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 3fup n GLU 1097N -0.57 0.00 -0.31 -0.67 2.13 -1.26 -4.46 120.64 115.51 3fup n GLU 1097Ca 0.47 0.00 0.15 0.00 0.66 0.00 0.00 57.16 58.44 3fup n GLU 1097Cb 0.55 0.00 0.32 0.00 0.27 0.00 0.00 31.44 32.58 3fup n GLU 1097CO 0.00 0.00 0.00 0.82 -0.41 0.00 0.00 177.13 177.54 3fup h ILE 1098N 0.00 0.27 0.00 6.31 1.08 -1.91 -3.19 117.51 120.07 3fup h ILE 1098Ca 0.00 -0.06 -0.03 0.00 -0.39 0.00 0.00 64.86 64.37 3fup h ILE 1098Cb 0.00 0.07 -0.01 0.00 -3.07 0.00 0.00 36.82 33.81 3fup h ILE 1098CO 0.00 0.03 -0.80 0.22 -0.69 0.00 0.00 178.15 176.91 3fup h TYR 1099N 0.19 0.00 0.00 1.37 3.20 -1.80 -2.62 116.97 117.31 3fup h TYR 1099Ca 0.58 0.00 -0.11 0.00 3.14 0.00 0.00 58.73 62.35 3fup h TYR 1099Cb 1.21 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 39.47 3fup h TYR 1099CO -0.26 0.13 -0.50 0.52 -1.64 0.00 0.00 178.16 176.41 3fup h MET 1100N 0.00 0.00 -0.15 1.82 2.86 -1.78 -2.12 114.93 115.57 3fup h MET 1100Ca -0.03 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.60 3fup h MET 1100Cb 1.12 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.77 3fup h MET 1100CO 0.01 0.50 0.05 0.82 1.06 0.00 0.00 176.91 179.35 3fup h ILE 1101N 0.00 1.18 -0.66 -1.22 2.04 -1.46 -1.80 117.51 115.59 3fup h ILE 1101Ca -0.01 -0.56 0.07 0.00 1.00 0.00 0.00 64.86 65.37 3fup h ILE 1101Cb 0.96 1.28 -0.06 0.00 -0.74 0.00 0.00 36.82 38.26 3fup h ILE 1101CO 0.07 0.17 0.34 0.24 0.00 0.00 0.00 178.15 178.97 3fup h MET 1102N 0.06 0.59 -0.19 2.37 2.86 -1.39 -2.20 114.93 117.03 3fup h MET 1102Ca 0.05 -0.04 -0.14 0.00 -2.06 0.00 0.00 59.70 57.52 3fup h MET 1102Cb 0.22 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.74 3fup h MET 1102CO -0.00 0.39 -0.46 1.79 1.06 0.00 0.00 176.91 179.70 3fup h THR 1103N 0.61 1.31 -0.21 2.22 1.35 -1.31 -2.44 112.91 114.44 3fup h THR 1103Ca 0.31 -1.65 -0.06 0.00 -0.55 0.00 0.00 66.41 64.46 3fup h THR 1103Cb 0.26 1.67 -0.01 0.00 -1.73 0.00 0.00 68.15 68.34 3fup h THR 1103CO -0.22 0.51 -0.14 -0.33 -0.25 0.00 0.00 175.52 175.09 3fup h GLU 1104N 0.39 0.35 0.00 4.72 5.08 -1.04 -1.40 114.58 122.67 3fup h GLU 1104Ca 0.03 -0.09 -0.07 0.00 -1.00 0.00 0.00 59.36 58.22 3fup h GLU 1104Cb 0.95 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.15 3fup h GLU 1104CO 0.08 0.49 -0.34 0.00 -1.00 0.00 0.00 179.01 178.25 3fup n TRP 1106N -3.80 2.72 -2.23 0.00 8.01 -0.53 -3.83 117.44 117.78 3fup n TRP 1106Ca -0.01 -1.91 -0.42 0.00 -1.31 0.00 0.00 57.50 53.85 3fup n TRP 1106Cb 0.42 -0.96 -0.03 0.00 -2.01 0.00 0.00 31.31 28.73 3fup n TRP 1106CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 177.69 177.89 3fup s ASN 1107N -1.08 6.86 0.42 -0.99 3.84 -1.19 -4.92 114.94 117.87 3fup s ASN 1107Ca 0.51 2.13 0.12 0.00 0.21 0.00 0.00 52.86 55.84 3fup s ASN 1107Cb 0.43 -2.56 0.98 0.00 -0.55 0.00 0.00 41.25 39.54 3fup s ASN 1107CO 0.07 -0.70 1.97 0.78 -2.79 0.00 0.00 177.10 176.44 3fup h ASN 1108N 7.65 0.43 -3.66 -4.21 2.35 -1.93 -3.37 115.58 112.83 3fup h ASN 1108Ca -0.39 0.01 -0.57 0.00 -0.55 0.00 0.00 56.30 54.80 3fup h ASN 1108Cb 1.18 -0.08 -0.08 0.00 0.05 0.00 0.00 38.32 39.39 3fup h ASN 1108CO 0.89 0.26 0.82 0.21 -1.65 0.00 0.00 177.43 177.96 3fup s ASN 1109N -6.21 6.62 0.18 5.81 2.47 -1.26 -4.92 114.94 117.63 3fup s ASN 1109Ca -0.08 0.43 -0.16 0.00 0.42 0.00 0.00 52.86 53.47 3fup s ASN 1109Cb 0.20 -2.52 0.14 0.00 -1.45 0.00 0.00 41.25 37.61 3fup s ASN 1109CO 0.75 -1.16 1.66 0.58 -3.72 0.00 0.00 177.10 175.21 3fup h VAL 1110N 6.14 0.55 0.00 -5.21 2.07 -1.98 -1.84 116.25 115.99 3fup h VAL 1110Ca -0.23 -0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.28 3fup h VAL 1110Cb 1.06 0.54 0.00 0.00 -1.52 0.00 0.00 31.29 31.37 3fup h VAL 1110CO 1.09 0.00 0.00 0.59 0.02 0.00 0.00 177.57 179.27 3fup n ASN 1111N -5.32 0.15 -0.39 0.57 3.02 -1.26 -1.23 115.26 110.79 3fup n ASN 1111Ca 0.04 0.54 0.14 0.00 -0.03 0.00 0.00 54.58 55.26 3fup n ASN 1111Cb 0.25 -0.57 0.48 0.00 -0.61 0.00 0.00 39.78 39.34 3fup n ASN 1111CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3fup n GLN 1112N -1.66 1.37 -2.64 3.52 6.02 -0.69 -4.95 117.38 118.35 3fup n GLN 1112Ca 0.03 -0.79 -0.35 0.00 -0.01 0.00 0.00 57.00 55.88 3fup n GLN 1112Cb 0.19 -1.48 -0.05 0.00 1.02 0.00 0.00 30.24 29.92 3fup n GLN 1112CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3fup s ARG 1113N -2.17 4.12 0.76 -1.09 0.52 -0.36 -4.93 118.95 115.79 3fup s ARG 1113Ca 0.34 1.35 -0.12 0.00 -0.52 0.00 0.00 55.73 56.77 3fup s ARG 1113Cb 0.20 -2.35 0.05 0.00 0.52 0.00 0.00 34.95 33.37 3fup s ARG 1113CO 0.40 -0.15 1.12 -2.14 0.02 0.00 0.00 175.30 174.55 3fup s PRO 1114N -2.83 2.20 0.63 3.54 0.02 -1.26 -5.04 135.00 132.26 3fup s PRO 1114Ca 0.61 1.38 -0.09 0.00 0.02 0.00 0.00 61.00 62.92 3fup s PRO 1114Cb -0.17 -1.88 -0.00 0.00 0.02 0.00 0.00 34.50 32.47 3fup s PRO 1114CO 0.21 -1.72 0.99 -1.54 -0.33 0.00 0.00 177.00 174.61 3fup s SER 1115N -2.85 5.74 0.19 2.53 1.04 -1.26 -4.90 113.70 114.19 3fup s SER 1115Ca 0.66 1.04 -0.10 0.00 0.48 0.00 0.00 55.95 58.03 3fup s SER 1115Cb -0.21 -2.01 0.12 0.00 0.10 0.00 0.00 66.02 64.02 3fup s SER 1115CO 0.51 -1.07 1.74 -0.26 0.98 0.00 0.00 173.24 175.14 3fup h PHE 1116N -0.34 1.09 -0.50 5.02 0.04 -1.96 -0.82 116.94 119.48 3fup h PHE 1116Ca -0.45 -0.09 0.09 0.00 2.80 0.00 0.00 57.97 60.32 3fup h PHE 1116Cb 1.24 -0.32 -0.08 0.00 2.20 0.00 0.00 35.95 38.99 3fup h PHE 1116CO 0.53 0.86 0.05 -0.09 -0.60 0.00 0.00 178.31 179.06 3fup h ARG 1117N 1.01 0.17 -0.69 1.51 2.43 -1.95 0.12 114.38 116.98 3fup h ARG 1117Ca 0.23 -0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.33 3fup h ARG 1117Cb 0.25 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 29.73 3fup h ARG 1117CO -0.01 0.11 0.18 0.22 -1.51 0.00 0.00 179.97 178.96 3fup h ASP 1118N 0.17 1.03 -0.39 -3.80 3.58 -1.87 -2.66 116.42 112.48 3fup h ASP 1118Ca 0.25 -0.23 -0.06 0.00 0.42 0.00 0.00 57.03 57.42 3fup h ASP 1118Cb 0.37 -0.27 -0.02 0.00 1.72 0.00 0.00 39.33 41.13 3fup h ASP 1118CO -0.38 0.98 0.03 -0.07 -2.88 0.00 0.00 179.24 176.93 3fup h LEU 1119N 1.02 0.71 -0.15 2.28 3.38 -0.49 -0.87 115.31 121.19 3fup h LEU 1119Ca 0.22 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 3fup h LEU 1119Cb 0.35 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 3fup h LEU 1119CO -0.00 0.76 0.00 0.00 0.09 0.00 0.00 178.44 179.29 3fup h ALA 1120N 1.33 0.21 -0.66 1.53 0.00 -0.69 -1.59 119.26 119.38 3fup h ALA 1120Ca 0.15 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.91 3fup h ALA 1120Cb 0.39 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 3fup h ALA 1120CO 0.01 -0.09 0.38 -0.07 0.00 0.00 0.00 179.25 179.48 3fup h LEU 1121N 0.01 0.57 -0.44 0.00 3.38 -1.33 -0.08 115.31 117.43 3fup h LEU 1121Ca 0.04 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 57.99 3fup h LEU 1121Cb 0.37 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 3fup h LEU 1121CO 0.01 0.37 0.07 0.03 0.09 0.00 0.00 178.44 179.02 3fup h ARG 1122N 0.70 0.72 -0.20 1.13 3.08 -1.01 -1.29 114.38 117.51 3fup h ARG 1122Ca 0.29 -0.19 -0.10 0.00 0.07 0.00 0.00 59.98 60.05 3fup h ARG 1122Cb 0.16 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.12 3fup h ARG 1122CO -0.17 0.75 -0.28 0.28 -1.07 0.00 0.00 179.97 179.48 3fup h VAL 1123N 0.58 1.33 -0.94 2.04 2.07 -1.02 -1.75 116.25 118.56 3fup h VAL 1123Ca 0.13 -1.48 0.05 0.00 0.82 0.00 0.00 66.70 66.22 3fup h VAL 1123Cb 0.37 1.81 -0.06 0.00 -1.52 0.00 0.00 31.29 31.89 3fup h VAL 1123CO 0.01 0.45 0.61 0.44 0.02 0.00 0.00 177.57 179.11 3fup h ASP 1124N 0.22 1.00 -0.42 0.57 3.32 -0.97 -0.24 116.42 119.89 3fup h ASP 1124Ca 0.02 -0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.05 3fup h ASP 1124Cb 0.85 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 40.16 3fup h ASP 1124CO 0.06 0.67 0.20 -0.61 -1.72 0.00 0.00 179.24 177.84 3fup h GLN 1125N 1.15 0.62 -0.55 3.56 4.15 -0.86 -1.56 115.11 121.61 3fup h GLN 1125Ca 0.38 -0.10 -0.09 0.00 0.77 0.00 0.00 58.65 59.61 3fup h GLN 1125Cb 0.07 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 27.64 3fup h GLN 1125CO -0.13 0.54 -0.03 0.82 -1.93 0.00 0.00 178.83 178.10 3fup h ILE 1126N 0.54 1.26 -0.58 2.39 2.04 -0.97 -0.89 117.51 121.30 3fup h ILE 1126Ca 0.14 -1.15 -0.05 0.00 1.00 0.00 0.00 64.86 64.81 3fup h ILE 1126Cb 0.13 0.86 -0.03 0.00 -0.74 0.00 0.00 36.82 37.05 3fup h ILE 1126CO -0.02 0.41 0.16 0.03 0.00 0.00 0.00 178.15 178.74 3fup h ARG 1127N 0.89 0.89 -0.20 2.37 3.08 -0.82 -0.13 114.38 120.46 3fup h ARG 1127Ca 0.16 -0.18 -0.14 0.00 0.07 0.00 0.00 59.98 59.89 3fup h ARG 1127Cb 0.56 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.47 3fup h ARG 1127CO 0.03 0.78 -0.46 -0.44 -1.07 0.00 0.00 179.97 178.81 3fup h ASP 1128N 0.86 0.54 -0.23 7.04 3.32 -0.76 -2.06 116.42 125.13 3fup h ASP 1128Ca 0.19 -0.26 -0.12 0.00 0.02 0.00 0.00 57.03 56.86 3fup h ASP 1128Cb 0.28 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.66 3fup h ASP 1128CO -0.01 0.93 -0.26 1.56 -1.72 0.00 0.00 179.24 179.74 3fup h GLN 1129N 0.40 0.72 -0.12 3.56 4.20 -0.75 -2.51 115.11 120.61 3fup h GLN 1129Ca 0.02 -0.30 -0.14 0.00 0.06 0.00 0.00 58.65 58.29 3fup h GLN 1129Cb 0.97 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.71 3fup h GLN 1129CO 0.09 0.90 -0.55 0.52 -0.67 0.00 0.00 178.83 179.12 3fup h MET 1130N 0.62 0.35 0.02 1.46 2.86 -0.74 -3.19 114.93 116.30 3fup h MET 1130Ca 0.08 -0.22 -0.21 0.00 -2.06 0.00 0.00 59.70 57.29 3fup h MET 1130Cb 0.77 0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.43 3fup h MET 1130CO 0.06 0.80 -1.01 0.00 1.06 0.00 0.00 176.91 177.83 3fup h ALA 1131N 1.15 0.36 0.00 6.32 0.00 -1.31 -3.52 119.26 122.27 3fup h ALA 1131Ca 0.00 -0.88 0.00 0.00 0.00 0.00 0.00 54.91 54.03 3fup h ALA 1131Cb 1.04 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.70 3fup h ALA 1131CO 0.09 1.17 0.00 0.41 0.00 0.00 0.00 179.25 180.92