#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3krr s ASP 840 N 0.00 5.98 0.00 4.04 3.68 -1.26 -4.97 116.67 124.14 3krr s ASP 840 Ca 0.00 -1.28 0.20 0.00 2.13 0.00 0.00 52.55 53.60 3krr s ASP 840 Cb 0.00 -2.12 1.06 0.00 -1.45 0.00 0.00 42.92 40.41 3krr s ASP 840 CO 0.00 -0.57 1.60 -0.81 0.13 0.00 0.00 175.17 175.52 3krr n PRO 841 N 5.11 0.40 0.00 4.34 -0.05 -1.26 -1.80 135.00 141.74 3krr n PRO 841 Ca -0.12 0.07 0.13 0.00 -0.05 0.00 0.00 63.50 63.53 3krr n PRO 841 Cb 0.44 -1.50 0.46 0.00 -0.05 0.00 0.00 33.50 32.85 3krr n PRO 841 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 175.50 175.70 3krr n THR 842 N -1.18 0.00 -3.57 0.52 -2.24 -1.26 -4.71 114.28 101.83 3krr n THR 842 Ca 0.11 -0.15 -0.41 0.00 -2.27 0.00 0.00 64.05 61.33 3krr n THR 842 Cb 0.12 0.35 -0.10 0.00 -2.10 0.00 0.00 70.33 68.60 3krr n THR 842 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 3krr s GLN 843 N -2.35 2.78 -0.15 -0.78 -1.52 -0.75 -1.27 119.66 115.63 3krr s GLN 843 Ca 0.29 -1.21 -0.07 0.00 -1.95 0.00 0.00 55.36 52.43 3krr s GLN 843 Cb 0.20 -3.80 -0.04 0.00 -0.22 0.00 0.00 33.01 29.15 3krr s GLN 843 CO 0.46 -0.81 0.08 -0.06 -0.25 0.00 0.00 175.29 174.71 3krr s PHE 844 N 1.53 3.35 -0.28 0.91 0.40 -0.82 -4.93 117.98 118.14 3krr s PHE 844 Ca 0.02 0.25 -0.22 0.00 -0.60 0.00 0.00 56.93 56.39 3krr s PHE 844 Cb -0.21 -2.00 -0.01 0.00 0.51 0.00 0.00 43.02 41.31 3krr s PHE 844 CO 0.06 0.38 0.70 -2.00 0.70 0.00 0.00 175.22 175.06 3krr s GLU 845 N -0.23 4.03 0.53 0.44 2.56 -1.26 -4.35 118.70 120.43 3krr s GLU 845 Ca 0.09 0.56 0.29 0.00 0.00 0.00 0.00 54.97 55.91 3krr s GLU 845 Cb -0.12 -3.69 1.48 0.00 2.00 0.00 0.00 34.13 33.80 3krr s GLU 845 CO 0.01 -0.54 2.07 1.49 -0.56 0.00 0.00 175.26 177.73 3krr h GLU 846 N 7.99 0.00 0.00 4.30 4.22 -1.96 -1.45 114.58 127.68 3krr h GLU 846 Ca -0.25 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.19 3krr h GLU 846 Cb 1.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.36 3krr h GLU 846 CO 0.82 0.11 0.00 0.07 -2.18 0.00 0.00 179.01 177.83 3krr h ARG 847 N 0.00 0.00 -0.01 1.92 0.11 -2.00 -1.98 114.38 112.42 3krr h ARG 847 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3krr h ARG 847 Cb 0.36 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.44 3krr h ARG 847 CO 0.01 0.00 -0.29 0.72 0.10 0.00 0.00 179.97 180.52 3krr n HIS 848 N -2.95 0.00 -2.81 4.08 8.25 -0.55 -4.84 115.22 116.40 3krr n HIS 848 Ca 0.00 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.04 3krr n HIS 848 Cb 0.25 -0.08 -0.04 0.00 1.12 0.00 0.00 29.99 31.24 3krr n HIS 848 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3krr s LEU 849 N -2.45 3.99 -0.26 2.41 1.43 -0.75 -1.21 118.68 121.84 3krr s LEU 849 Ca 0.24 0.54 -0.12 0.00 -1.03 0.00 0.00 54.13 53.76 3krr s LEU 849 Cb 0.19 -3.26 -0.05 0.00 0.03 0.00 0.00 46.19 43.11 3krr s LEU 849 CO 0.52 -0.88 0.23 -0.54 0.23 0.00 0.00 176.35 175.91 3krr s LYS 850 N 3.50 4.02 0.18 1.70 1.02 -0.02 -4.93 119.74 125.20 3krr s LYS 850 Ca 0.38 -0.20 -0.32 0.00 0.02 0.00 0.00 55.97 55.85 3krr s LYS 850 Cb -0.12 -3.61 -0.11 0.00 -0.52 0.00 0.00 37.83 33.47 3krr s LYS 850 CO 0.19 -0.11 1.64 0.12 -0.92 0.00 0.00 175.35 176.28 3krr s PHE 851 N 1.55 2.96 -0.09 3.18 5.36 -1.26 -1.13 117.98 128.55 3krr s PHE 851 Ca 0.09 0.48 -0.06 0.00 -0.96 0.00 0.00 56.93 56.48 3krr s PHE 851 Cb -0.15 -4.02 -0.04 0.00 -0.34 0.00 0.00 43.02 38.46 3krr s PHE 851 CO 0.09 -3.85 -0.15 1.28 -1.46 0.00 0.00 175.22 171.13 3krr n LEU 852 N 4.06 1.04 -3.47 6.12 4.77 0.31 -4.90 117.00 124.93 3krr n LEU 852 Ca 0.15 0.17 -0.13 0.00 -0.03 0.00 0.00 56.01 56.17 3krr n LEU 852 Cb 0.37 -0.40 -0.03 0.00 -2.33 0.00 0.00 43.42 41.03 3krr n LEU 852 CO 0.63 -0.02 0.48 0.00 -1.33 0.00 0.00 177.39 177.15 3krr s GLN 853 N -2.27 1.10 0.29 3.23 -2.07 -0.93 -5.00 119.66 114.01 3krr s GLN 853 Ca -0.15 -0.20 -0.28 0.00 -1.82 0.00 0.00 55.36 52.90 3krr s GLN 853 Cb 0.05 0.51 -0.09 0.00 -1.09 0.00 0.00 33.01 32.38 3krr s GLN 853 CO 0.20 -0.44 0.99 -1.14 -1.32 0.00 0.00 175.29 173.58 3krr s GLN 854 N -2.78 4.65 -0.10 9.60 0.74 -1.26 -0.10 119.66 130.41 3krr s GLN 854 Ca -0.02 1.51 0.09 0.00 0.05 0.00 0.00 55.36 57.00 3krr s GLN 854 Cb -0.01 -3.04 -0.13 0.00 1.10 0.00 0.00 33.01 30.94 3krr s GLN 854 CO -0.05 0.31 0.04 1.28 -0.55 0.00 0.00 175.29 176.31 3krr n LEU 855 N 0.98 0.00 -3.61 3.68 4.77 0.62 -4.84 117.00 118.60 3krr n LEU 855 Ca 0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 56.01 55.98 3krr n LEU 855 Cb 0.48 0.25 -0.01 0.00 -2.33 0.00 0.00 43.42 41.80 3krr n LEU 855 CO 0.49 0.25 1.18 -0.83 -1.33 0.00 0.00 177.39 177.15 3krr s GLY 856 N -4.24 -0.32 -0.05 -0.72 0.00 -0.97 -4.97 107.32 96.05 3krr s GLY 856 Ca -0.05 1.51 -0.04 0.00 0.00 0.00 0.00 44.72 46.14 3krr s GLY 856 CO 0.42 0.45 0.13 1.25 0.00 0.00 0.00 173.10 175.34 3krr s LYS 857 N -2.07 0.13 0.00 2.90 2.20 -1.26 -1.33 119.74 120.31 3krr s LYS 857 Ca 0.13 0.21 0.00 0.00 -0.36 0.00 0.00 55.97 55.95 3krr s LYS 857 Cb 0.02 0.01 0.00 0.00 -1.51 0.00 0.00 37.83 36.36 3krr s LYS 857 CO -0.04 -0.05 0.00 0.41 -0.36 0.00 0.00 175.35 175.31 3krr n GLY 858 N 3.28 2.90 3.93 5.54 0.00 0.27 -5.00 105.19 116.12 3krr n GLY 858 Ca -0.16 -0.93 -0.30 0.00 0.00 0.00 0.00 46.02 44.64 3krr n GLY 858 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3krr n ASN 859 N 0.00 -3.72 -2.42 1.61 2.04 -1.26 -0.87 115.26 110.65 3krr n ASN 859 Ca 0.00 -0.84 -0.17 0.00 -0.44 0.00 0.00 54.58 53.13 3krr n ASN 859 Cb 0.00 -3.68 -0.01 0.00 -2.53 0.00 0.00 39.78 33.56 3krr n ASN 859 CO 0.00 0.00 0.00 2.22 -0.44 0.00 0.00 177.26 179.04 3krr n PHE 860 N -4.56 -1.19 -4.12 -2.53 1.16 -1.26 -4.97 117.46 99.99 3krr n PHE 860 Ca -0.03 0.00 -0.11 0.00 -1.87 0.00 0.00 57.45 55.44 3krr n PHE 860 Cb 0.55 -3.44 -0.08 0.00 -1.61 0.00 0.00 39.48 34.90 3krr n PHE 860 CO 0.00 0.00 0.00 0.20 -1.87 0.00 0.00 176.76 175.09 3krr s GLY 861 N -2.04 1.08 0.02 4.97 0.00 -0.04 -2.30 107.32 109.01 3krr s GLY 861 Ca 0.00 -1.36 0.00 0.00 0.00 0.00 0.00 44.72 43.36 3krr s GLY 861 CO 0.00 -1.08 -0.03 -0.45 0.00 0.00 0.00 173.10 171.54 3krr s SER 862 N -3.10 0.32 -0.09 1.64 0.15 -0.46 -0.56 113.70 111.60 3krr s SER 862 Ca 0.32 -0.43 0.04 0.00 0.70 0.00 0.00 55.95 56.58 3krr s SER 862 Cb 0.04 0.07 0.00 0.00 -1.71 0.00 0.00 66.02 64.42 3krr s SER 862 CO 0.11 -0.23 -0.21 -0.69 1.20 0.00 0.00 173.24 173.42 3krr s VAL 863 N -1.22 1.81 0.16 4.45 1.01 -0.44 -1.25 120.40 124.92 3krr s VAL 863 Ca -0.12 -0.88 0.11 0.00 0.00 0.00 0.00 61.98 61.08 3krr s VAL 863 Cb -0.08 -1.57 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 3krr s VAL 863 CO -0.01 0.50 -0.24 -1.61 0.00 0.00 0.00 175.10 173.75 3krr s GLU 864 N 0.36 1.41 -0.21 2.72 2.02 0.24 -0.28 118.70 124.96 3krr s GLU 864 Ca -0.16 -1.42 -0.17 0.00 0.02 0.00 0.00 54.97 53.24 3krr s GLU 864 Cb -0.17 -1.74 -0.04 0.00 0.10 0.00 0.00 34.13 32.28 3krr s GLU 864 CO 0.07 0.39 0.44 1.41 0.02 0.00 0.00 175.26 177.58 3krr s MET 865 N -2.43 4.15 0.12 1.61 -2.45 0.86 -0.63 119.30 120.53 3krr s MET 865 Ca 0.17 0.25 0.05 0.00 -1.25 0.00 0.00 55.69 54.90 3krr s MET 865 Cb -0.08 -3.57 -0.04 0.00 1.25 0.00 0.00 34.83 32.39 3krr s MET 865 CO 0.08 -0.12 -0.12 0.00 1.05 0.00 0.00 175.02 175.91 3krr s ARG 867 N -2.95 3.89 -0.58 0.00 3.52 -0.29 -0.69 118.95 121.85 3krr s ARG 867 Ca 0.10 -0.39 -0.23 0.00 -0.13 0.00 0.00 55.73 55.09 3krr s ARG 867 Cb -0.03 -3.20 0.05 0.00 -1.56 0.00 0.00 34.95 30.22 3krr s ARG 867 CO 0.02 0.19 0.89 -0.47 -0.81 0.00 0.00 175.30 175.12 3krr s TYR 868 N 0.58 2.80 -0.47 5.12 5.04 0.08 -0.84 117.35 129.65 3krr s TYR 868 Ca 0.02 -0.30 0.08 0.00 -2.44 0.00 0.00 57.07 54.44 3krr s TYR 868 Cb -0.13 -4.06 0.29 0.00 0.35 0.00 0.00 41.96 38.41 3krr s TYR 868 CO 0.01 -1.40 0.69 -3.47 -1.34 0.00 0.00 175.55 170.04 3krr n ASP 869 N 7.32 1.82 0.24 4.32 2.03 -0.35 -2.93 116.55 129.00 3krr n ASP 869 Ca -0.02 -3.09 0.07 0.00 0.52 0.00 0.00 54.79 52.27 3krr n ASP 869 Cb 0.46 -0.63 0.58 0.00 -0.72 0.00 0.00 41.12 40.81 3krr n ASP 869 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 3krr h PRO 870 N 3.66 0.00 0.00 -0.67 0.13 -1.92 -1.22 132.00 131.98 3krr h PRO 870 Ca 0.12 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 3krr h PRO 870 Cb 0.79 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.92 3krr h PRO 870 CO 0.61 0.08 0.00 1.28 -0.23 0.00 0.00 178.00 179.75 3krr n LEU 871 N -4.44 0.59 -2.79 1.56 4.77 -1.26 -4.92 117.00 110.51 3krr n LEU 871 Ca -0.03 0.62 -0.22 0.00 -0.03 0.00 0.00 56.01 56.35 3krr n LEU 871 Cb 0.16 -0.50 0.02 0.00 -2.33 0.00 0.00 43.42 40.77 3krr n LEU 871 CO 0.35 -0.40 -0.11 0.00 -1.33 0.00 0.00 177.39 175.90 3krr n GLN 872 N -2.12 -3.60 -0.14 3.23 1.13 -0.46 -4.86 117.38 110.56 3krr n GLN 872 Ca 0.03 0.93 0.07 0.00 -1.94 0.00 0.00 57.00 56.09 3krr n GLN 872 Cb 0.28 -5.71 0.10 0.00 0.11 0.00 0.00 30.24 25.02 3krr n GLN 872 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 3krr n ASP 873 N -2.31 1.84 -2.10 1.08 5.68 -1.26 -5.00 116.55 114.48 3krr n ASP 873 Ca -0.16 -2.73 -0.19 0.00 -0.50 0.00 0.00 54.79 51.21 3krr n ASP 873 Cb 0.64 -0.33 -0.03 0.00 -1.14 0.00 0.00 41.12 40.25 3krr n ASP 873 CO 0.00 0.00 0.00 0.59 -1.33 0.00 0.00 177.20 176.46 3krr n ASN 874 N -1.05 -5.25 -0.38 -1.12 5.03 -1.26 -4.86 115.26 106.37 3krr n ASN 874 Ca 0.11 0.19 0.08 0.00 0.87 0.00 0.00 54.58 55.83 3krr n ASN 874 Cb 0.61 -4.49 -0.00 0.00 -1.02 0.00 0.00 39.78 34.87 3krr n ASN 874 CO 0.00 0.00 0.00 0.35 -1.83 0.00 0.00 177.26 175.78 3krr n THR 875 N -3.28 0.00 -0.93 3.41 -2.24 -1.26 -5.03 114.28 104.95 3krr n THR 875 Ca -0.21 -0.32 -0.29 0.00 -2.27 0.00 0.00 64.05 60.96 3krr n THR 875 Cb 0.65 1.20 0.22 0.00 -2.10 0.00 0.00 70.33 70.29 3krr n THR 875 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3krr s GLY 876 N -1.99 1.55 0.21 3.38 0.00 -1.26 -4.98 107.32 104.22 3krr s GLY 876 Ca 0.14 -0.41 -0.30 0.00 0.00 0.00 0.00 44.72 44.15 3krr s GLY 876 CO 0.43 0.30 1.17 1.85 0.00 0.00 0.00 173.10 176.85 3krr s GLU 877 N -4.87 4.52 -0.00 2.90 2.12 -1.15 -4.71 118.70 117.52 3krr s GLU 877 Ca 0.67 1.86 -0.26 0.00 0.36 0.00 0.00 54.97 57.60 3krr s GLU 877 Cb -0.19 -3.23 -0.04 0.00 0.26 0.00 0.00 34.13 30.93 3krr s GLU 877 CO 0.60 -0.02 0.82 0.08 -0.54 0.00 0.00 175.26 176.19 3krr s VAL 878 N -0.31 4.87 0.11 3.70 1.01 -1.26 -0.74 120.40 127.78 3krr s VAL 878 Ca 0.51 1.71 0.02 0.00 0.00 0.00 0.00 61.98 64.22 3krr s VAL 878 Cb -0.32 -4.16 -0.04 0.00 0.00 0.00 0.00 36.38 31.85 3krr s VAL 878 CO 0.38 0.26 -0.07 0.68 0.00 0.00 0.00 175.10 176.35 3krr s VAL 879 N 0.56 0.74 -0.10 2.92 -7.23 0.14 -4.31 120.40 113.13 3krr s VAL 879 Ca 0.43 -1.95 -0.13 0.00 -1.81 0.00 0.00 61.98 58.52 3krr s VAL 879 Cb -0.20 -1.72 -0.05 0.00 0.56 0.00 0.00 36.38 34.97 3krr s VAL 879 CO 0.23 -0.84 0.30 0.00 -0.31 0.00 0.00 175.10 174.48 3krr s ALA 880 N -3.60 3.69 -0.14 1.32 0.00 -0.12 -1.35 121.76 121.56 3krr s ALA 880 Ca 0.13 -0.41 0.00 0.00 0.00 0.00 0.00 51.96 51.68 3krr s ALA 880 Cb 0.05 -2.29 0.02 0.00 0.00 0.00 0.00 23.12 20.90 3krr s ALA 880 CO -0.04 0.35 -0.12 0.08 0.00 0.00 0.00 175.76 176.03 3krr s VAL 881 N -0.41 1.37 -0.17 0.00 1.01 0.20 -0.28 120.40 122.11 3krr s VAL 881 Ca 0.19 -0.51 -0.08 0.00 0.00 0.00 0.00 61.98 61.57 3krr s VAL 881 Cb -0.14 -1.32 -0.04 0.00 0.00 0.00 0.00 36.38 34.87 3krr s VAL 881 CO 0.07 0.42 0.11 -0.75 0.00 0.00 0.00 175.10 174.95 3krr s LYS 882 N 1.57 3.93 0.16 2.72 2.20 0.20 -0.59 119.74 129.93 3krr s LYS 882 Ca 0.05 -0.24 -0.00 0.00 -0.36 0.00 0.00 55.97 55.41 3krr s LYS 882 Cb -0.13 -3.29 -0.04 0.00 -1.51 0.00 0.00 37.83 32.86 3krr s LYS 882 CO -0.10 0.41 0.06 -1.59 -0.36 0.00 0.00 175.35 173.77 3krr s LYS 883 N 0.03 1.05 0.08 4.03 -2.85 -0.38 -1.09 119.74 120.61 3krr s LYS 883 Ca 0.08 -1.52 -0.15 0.00 -1.00 0.00 0.00 55.97 53.38 3krr s LYS 883 Cb -0.12 0.10 -0.06 0.00 -2.06 0.00 0.00 37.83 35.69 3krr s LYS 883 CO -0.00 -0.26 0.49 -0.51 0.10 0.00 0.00 175.35 175.17 3krr s LEU 884 N -3.12 4.42 0.04 2.77 1.43 -1.26 -1.36 118.68 121.60 3krr s LEU 884 Ca 0.28 1.04 -0.17 0.00 -1.03 0.00 0.00 54.13 54.25 3krr s LEU 884 Cb 0.07 -2.96 -0.24 0.00 0.03 0.00 0.00 46.19 43.09 3krr s LEU 884 CO 0.05 0.21 1.13 1.56 0.23 0.00 0.00 176.35 179.54 3krr h GLN 885 N 4.11 0.56 -4.15 1.70 4.20 -1.78 -3.42 115.11 116.33 3krr h GLN 885 Ca -0.50 -0.62 -0.62 0.00 0.06 0.00 0.00 58.65 56.98 3krr h GLN 885 Cb 1.20 0.18 -0.40 0.00 0.30 0.00 0.00 27.48 28.77 3krr h GLN 885 CO 0.64 1.23 -0.75 -1.01 -0.67 0.00 0.00 178.83 178.28 3krr s HIS 886 N -3.22 2.62 -1.14 2.96 3.76 -1.26 -5.05 115.29 113.96 3krr s HIS 886 Ca -0.11 -2.22 -0.05 0.00 -0.15 0.00 0.00 55.06 52.53 3krr s HIS 886 Cb 0.05 -2.14 0.26 0.00 1.11 0.00 0.00 32.58 31.85 3krr s HIS 886 CO 0.88 -0.88 1.75 -1.13 -0.85 0.00 0.00 174.74 174.50 3krr n SER 887 N 4.59 6.51 -4.78 1.40 3.41 -1.26 -4.80 113.62 118.68 3krr n SER 887 Ca -0.02 -3.37 -0.29 0.00 -0.26 0.00 0.00 58.87 54.93 3krr n SER 887 Cb 0.42 -1.31 0.13 0.00 -0.26 0.00 0.00 64.21 63.20 3krr n SER 887 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 3krr s THR 888 N -2.22 2.25 0.25 6.66 -4.23 -1.26 -4.81 115.64 112.29 3krr s THR 888 Ca 0.37 0.08 -0.04 0.00 -1.18 0.00 0.00 61.69 60.93 3krr s THR 888 Cb 0.10 -2.80 0.14 0.00 1.34 0.00 0.00 72.50 71.28 3krr s THR 888 CO 0.01 -0.11 1.78 -0.08 -0.54 0.00 0.00 174.62 175.69 3krr h GLU 889 N -1.45 0.92 -0.27 3.99 4.57 -1.99 -0.16 114.58 120.20 3krr h GLU 889 Ca -0.50 -0.21 -0.01 0.00 -1.18 0.00 0.00 59.36 57.46 3krr h GLU 889 Cb 1.32 -0.13 -0.01 0.00 -0.16 0.00 0.00 28.75 29.77 3krr h GLU 889 CO 0.61 0.84 0.13 0.93 -1.18 0.00 0.00 179.01 180.33 3krr h GLU 890 N 0.88 0.38 -0.70 1.92 3.07 -1.98 -1.30 114.58 116.85 3krr h GLU 890 Ca 0.19 -0.06 -0.06 0.00 -0.50 0.00 0.00 59.36 58.93 3krr h GLU 890 Cb 0.35 -0.07 -0.03 0.00 -0.84 0.00 0.00 28.75 28.16 3krr h GLU 890 CO 0.00 0.38 0.21 0.45 -1.40 0.00 0.00 179.01 178.65 3krr h HIS 891 N 0.30 1.13 -0.40 4.33 3.86 -1.80 -2.37 115.15 120.20 3krr h HIS 891 Ca 0.09 -0.11 -0.10 0.00 -1.16 0.00 0.00 60.37 59.09 3krr h HIS 891 Cb 0.12 -0.33 -0.02 0.00 1.06 0.00 0.00 27.41 28.25 3krr h HIS 891 CO -0.02 0.90 -0.15 -0.07 0.86 0.00 0.00 177.93 179.45 3krr h LEU 892 N 1.05 0.73 -0.36 2.43 3.38 -0.82 -0.01 115.31 121.70 3krr h LEU 892 Ca 0.23 -0.23 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3krr h LEU 892 Cb 0.31 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3krr h LEU 892 CO -0.01 0.89 0.04 -0.09 0.09 0.00 0.00 178.44 179.36 3krr h ARG 893 N 0.66 0.62 -0.70 1.13 9.65 -1.11 -1.28 114.38 123.34 3krr h ARG 893 Ca 0.11 -0.18 -0.07 0.00 -1.10 0.00 0.00 59.98 58.74 3krr h ARG 893 Cb 0.63 -0.07 -0.03 0.00 -1.39 0.00 0.00 29.97 29.11 3krr h ARG 893 CO 0.04 0.70 0.17 -0.44 2.80 0.00 0.00 179.97 183.24 3krr h ASP 894 N 0.45 1.07 -0.62 -3.80 3.32 -1.18 -2.74 116.42 112.92 3krr h ASP 894 Ca 0.11 -0.24 -0.07 0.00 0.02 0.00 0.00 57.03 56.85 3krr h ASP 894 Cb 0.40 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.64 3krr h ASP 894 CO 0.01 1.03 0.12 0.15 -1.72 0.00 0.00 179.24 178.83 3krr h PHE 895 N 1.06 1.08 -0.30 4.55 3.57 -0.84 -1.63 116.94 124.43 3krr h PHE 895 Ca 0.22 -0.14 -0.05 0.00 3.53 0.00 0.00 57.97 61.52 3krr h PHE 895 Cb 0.38 -0.30 -0.02 0.00 2.79 0.00 0.00 35.95 38.80 3krr h PHE 895 CO 0.03 0.92 -0.03 1.49 -2.23 0.00 0.00 178.31 178.49 3krr h GLU 896 N 0.94 0.47 -0.61 1.11 4.81 -1.12 0.03 114.58 120.21 3krr h GLU 896 Ca 0.19 -0.10 -0.06 0.00 -0.13 0.00 0.00 59.36 59.25 3krr h GLU 896 Cb 0.41 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.70 3krr h GLU 896 CO 0.01 0.52 0.13 0.00 -0.73 0.00 0.00 179.01 178.95 3krr h ARG 897 N 0.45 0.98 -0.43 1.92 3.08 -1.16 -1.87 114.38 117.36 3krr h ARG 897 Ca 0.10 -0.25 0.04 0.00 0.07 0.00 0.00 59.98 59.94 3krr h ARG 897 Cb 0.35 -0.12 -0.04 0.00 0.08 0.00 0.00 29.97 30.23 3krr h ARG 897 CO 0.01 0.91 0.18 1.49 -1.07 0.00 0.00 179.97 181.49 3krr h GLU 898 N 0.89 0.36 -0.59 0.04 4.81 -0.62 0.45 114.58 119.94 3krr h GLU 898 Ca 0.19 -0.02 0.02 0.00 -0.13 0.00 0.00 59.36 59.42 3krr h GLU 898 Cb 0.38 -0.08 -0.04 0.00 0.63 0.00 0.00 28.75 29.64 3krr h GLU 898 CO 0.01 0.24 0.37 0.82 -0.73 0.00 0.00 179.01 179.71 3krr h ILE 899 N 0.38 1.09 -0.63 2.32 2.04 -0.85 -0.93 117.51 120.93 3krr h ILE 899 Ca 0.19 -0.25 -0.06 0.00 1.00 0.00 0.00 64.86 65.74 3krr h ILE 899 Cb 0.14 0.30 -0.03 0.00 -0.74 0.00 0.00 36.82 36.49 3krr h ILE 899 CO -0.16 0.13 0.16 -0.33 0.00 0.00 0.00 178.15 177.95 3krr h GLU 900 N 0.73 0.98 0.19 2.37 4.39 -0.91 -0.16 114.58 122.18 3krr h GLU 900 Ca 0.23 -0.21 -0.01 0.00 0.34 0.00 0.00 59.36 59.71 3krr h GLU 900 Cb -0.01 -0.14 0.00 0.00 -0.10 0.00 0.00 28.75 28.50 3krr h GLU 900 CO -0.08 0.86 -0.10 0.82 -1.16 0.00 0.00 179.01 179.35 3krr h ILE 901 N 0.94 0.80 -0.65 3.13 2.04 -0.46 -2.08 117.51 121.23 3krr h ILE 901 Ca 0.20 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.98 3krr h ILE 901 Cb 0.32 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 37.17 3krr h ILE 901 CO -0.00 0.00 0.09 0.25 0.00 0.00 0.00 178.15 178.49 3krr h LEU 902 N -0.27 1.05 -1.73 1.44 5.85 -0.93 -2.16 115.31 118.57 3krr h LEU 902 Ca -0.02 -0.27 0.00 0.00 0.84 0.00 0.00 57.88 58.43 3krr h LEU 902 Cb 0.21 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 40.95 3krr h LEU 902 CO 0.04 1.06 0.18 0.50 -0.34 0.00 0.00 178.44 179.87 3krr h LYS 903 N 1.01 0.36 0.00 1.25 3.64 -0.97 -2.06 116.57 119.80 3krr h LYS 903 Ca 0.20 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 3krr h LYS 903 Cb 0.46 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.20 3krr h LYS 903 CO 0.02 0.24 0.00 -1.13 -2.27 0.00 0.00 179.45 176.31 3krr n SER 904 N -4.49 0.23 -4.61 4.20 3.41 -0.79 -4.78 113.62 106.79 3krr n SER 904 Ca 0.01 0.54 -0.36 0.00 -0.26 0.00 0.00 58.87 58.80 3krr n SER 904 Cb 0.07 -0.59 -0.10 0.00 -0.26 0.00 0.00 64.21 63.33 3krr n SER 904 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3krr s LEU 905 N -3.47 3.88 -0.28 1.04 1.43 -0.77 -5.06 118.68 115.45 3krr s LEU 905 Ca 0.10 0.04 -0.01 0.00 -1.03 0.00 0.00 54.13 53.22 3krr s LEU 905 Cb 0.13 -2.02 0.09 0.00 0.03 0.00 0.00 46.19 44.42 3krr s LEU 905 CO 0.43 0.08 0.08 -1.10 0.23 0.00 0.00 176.35 176.06 3krr s GLN 906 N 0.95 0.72 -0.09 1.70 -0.21 -1.26 -4.83 119.66 116.63 3krr s GLN 906 Ca 0.06 -0.89 -0.26 0.00 0.02 0.00 0.00 55.36 54.29 3krr s GLN 906 Cb -0.14 -2.00 0.06 0.00 1.00 0.00 0.00 33.01 31.94 3krr s GLN 906 CO 0.03 -0.89 0.60 -1.58 -2.12 0.00 0.00 175.29 171.34 3krr s HIS 907 N 1.69 -0.58 0.55 0.91 2.46 -1.26 -5.05 115.29 114.00 3krr s HIS 907 Ca 0.06 1.13 0.25 0.00 0.47 0.00 0.00 55.06 56.97 3krr s HIS 907 Cb -0.17 0.31 1.44 0.00 -0.13 0.00 0.00 32.58 34.03 3krr s HIS 907 CO -0.21 -0.50 2.03 -0.44 -2.47 0.00 0.00 174.74 173.15 3krr h ASP 908 N 3.71 0.00 -0.41 9.88 3.32 -1.99 -2.32 116.42 128.62 3krr h ASP 908 Ca -0.28 0.00 -0.20 0.00 0.02 0.00 0.00 57.03 56.57 3krr h ASP 908 Cb 1.15 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 40.58 3krr h ASP 908 CO 0.32 0.00 -0.02 0.59 -1.72 0.00 0.00 179.24 178.41 3krr n ASN 909 N -4.23 2.63 -4.03 6.45 4.13 -1.26 -4.83 115.26 114.12 3krr n ASN 909 Ca 0.06 -3.74 -0.24 0.00 1.68 0.00 0.00 54.58 52.34 3krr n ASN 909 Cb 0.49 -0.65 -0.16 0.00 -1.54 0.00 0.00 39.78 37.92 3krr n ASN 909 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 3krr s ILE 910 N -3.24 1.09 0.37 2.41 1.01 -0.87 -1.09 121.20 120.88 3krr s ILE 910 Ca 0.46 -0.48 -0.27 0.00 0.00 0.00 0.00 60.65 60.36 3krr s ILE 910 Cb 0.41 -0.98 -0.11 0.00 0.01 0.00 0.00 42.46 41.79 3krr s ILE 910 CO 0.01 0.34 1.32 0.55 0.00 0.00 0.00 174.94 177.15 3krr n VAL 911 N 3.63 2.17 -2.77 2.92 3.14 -0.55 -4.63 118.33 122.24 3krr n VAL 911 Ca -0.22 -0.50 -0.42 0.00 -2.96 0.00 0.00 64.34 60.25 3krr n VAL 911 Cb 0.52 -1.64 -0.03 0.00 -1.06 0.00 0.00 33.84 31.64 3krr n VAL 911 CO 0.00 0.00 0.00 -0.54 -6.46 0.00 0.00 176.83 169.83 3krr s LYS 912 N -2.02 4.38 0.20 1.45 1.02 -1.26 -4.99 119.74 118.52 3krr s LYS 912 Ca 0.57 1.25 -0.31 0.00 0.02 0.00 0.00 55.97 57.50 3krr s LYS 912 Cb -0.53 -3.55 -0.10 0.00 -0.52 0.00 0.00 37.83 33.13 3krr s LYS 912 CO 0.61 -0.30 1.46 -0.47 -0.92 0.00 0.00 175.35 175.73 3krr s TYR 913 N 2.00 3.09 -0.10 3.18 5.04 -1.26 -1.81 117.35 127.48 3krr s TYR 913 Ca 0.45 0.91 0.04 0.00 -2.44 0.00 0.00 57.07 56.02 3krr s TYR 913 Cb -0.18 -3.81 -0.09 0.00 0.35 0.00 0.00 41.96 38.23 3krr s TYR 913 CO 0.16 -2.79 -0.05 1.63 -1.34 0.00 0.00 175.55 173.16 3krr n LYS 914 N 3.12 1.19 -3.46 4.97 5.02 -0.08 -4.87 118.16 124.06 3krr n LYS 914 Ca 0.10 0.04 0.00 0.00 -2.02 0.00 0.00 58.31 56.42 3krr n LYS 914 Cb 0.40 -1.22 0.00 0.00 -0.02 0.00 0.00 35.03 34.19 3krr n LYS 914 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3krr n GLY 915 N 2.77 -0.96 3.05 0.72 0.00 -0.89 -4.24 105.19 105.64 3krr n GLY 915 Ca -0.17 -0.92 -0.08 0.00 0.00 0.00 0.00 46.02 44.84 3krr n GLY 915 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3krr s VAL 916 N -3.00 0.16 -0.07 1.61 -7.23 -0.40 -0.88 120.40 110.58 3krr s VAL 916 Ca 0.00 -1.29 0.01 0.00 -1.81 0.00 0.00 61.98 58.89 3krr s VAL 916 Cb 0.00 -0.86 -0.03 0.00 0.56 0.00 0.00 36.38 36.05 3krr s VAL 916 CO 0.00 -0.71 -0.08 0.00 -0.31 0.00 0.00 175.10 174.00 3krr s TYR 918 N -0.67 2.55 0.25 0.00 1.51 -1.26 -1.58 117.35 118.15 3krr s TYR 918 Ca 0.10 -0.57 -0.12 0.00 -1.01 0.00 0.00 57.07 55.47 3krr s TYR 918 Cb -0.11 -1.64 -0.08 0.00 -0.11 0.00 0.00 41.96 40.02 3krr s TYR 918 CO 0.02 -0.12 0.61 -1.54 -1.11 0.00 0.00 175.55 173.41 3krr s SER 919 N -0.23 6.70 0.58 2.29 1.04 -0.47 -4.90 113.70 118.69 3krr s SER 919 Ca -0.01 1.06 -0.20 0.00 0.48 0.00 0.00 55.95 57.28 3krr s SER 919 Cb -0.13 -2.28 -0.04 0.00 0.10 0.00 0.00 66.02 63.67 3krr s SER 919 CO 0.03 -0.10 1.27 0.00 0.98 0.00 0.00 173.24 175.42 3krr s ALA 920 N -1.84 2.64 0.00 5.32 0.00 -1.26 -3.15 121.76 123.46 3krr s ALA 920 Ca 0.49 1.15 0.00 0.00 0.00 0.00 0.00 51.96 53.60 3krr s ALA 920 Cb -0.11 -3.50 0.00 0.00 0.00 0.00 0.00 23.12 19.50 3krr s ALA 920 CO 0.20 -1.27 0.00 0.41 0.00 0.00 0.00 175.76 175.10 3krr n GLY 921 N 0.66 1.95 0.07 0.00 0.00 -1.26 -4.01 105.19 102.60 3krr n GLY 921 Ca 0.12 -0.07 0.08 0.00 0.00 0.00 0.00 46.02 46.16 3krr n GLY 921 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3krr n ARG 922 N 0.00 0.09 -3.04 1.61 1.85 -1.26 -4.90 116.66 111.00 3krr n ARG 922 Ca 0.00 0.40 -0.13 0.00 -1.00 0.00 0.00 57.85 57.12 3krr n ARG 922 Cb 0.00 -1.69 0.07 0.00 -1.05 0.00 0.00 32.46 29.78 3krr n ARG 922 CO 0.00 0.00 0.00 -2.13 -0.01 0.00 0.00 177.63 175.49 3krr n ARG 923 N -1.86 -3.56 -1.96 2.89 0.63 -1.19 -5.00 116.66 106.60 3krr n ARG 923 Ca 0.02 0.70 -0.34 0.00 -0.92 0.00 0.00 57.85 57.31 3krr n ARG 923 Cb 0.15 -5.14 0.03 0.00 0.45 0.00 0.00 32.46 27.95 3krr n ARG 923 CO 0.00 0.00 0.00 1.21 -2.51 0.00 0.00 177.63 176.33 3krr s ASN 924 N -3.70 5.40 -0.01 6.15 2.47 -1.26 -4.76 114.94 119.23 3krr s ASN 924 Ca 0.19 2.03 0.05 0.00 0.42 0.00 0.00 52.86 55.56 3krr s ASN 924 Cb -0.03 -2.56 -0.01 0.00 -1.45 0.00 0.00 41.25 37.20 3krr s ASN 924 CO 0.60 -1.43 -0.17 -0.76 -3.72 0.00 0.00 177.10 171.61 3krr s LEU 925 N -4.46 2.05 -0.04 3.21 1.43 -1.26 -1.37 118.68 118.24 3krr s LEU 925 Ca 0.68 -0.33 0.05 0.00 -1.03 0.00 0.00 54.13 53.50 3krr s LEU 925 Cb -0.21 -0.88 -0.01 0.00 0.03 0.00 0.00 46.19 45.13 3krr s LEU 925 CO 0.36 0.20 -0.17 -0.54 0.23 0.00 0.00 176.35 176.43 3krr s LYS 926 N -0.48 1.72 -0.26 1.70 1.02 -0.62 -4.52 119.74 118.30 3krr s LYS 926 Ca 0.06 -0.62 -0.12 0.00 0.02 0.00 0.00 55.97 55.32 3krr s LYS 926 Cb -0.07 -1.52 -0.05 0.00 -0.52 0.00 0.00 37.83 35.67 3krr s LYS 926 CO -0.00 0.27 0.24 -1.17 -0.92 0.00 0.00 175.35 173.76 3krr s LEU 927 N -0.06 4.07 -0.21 3.17 2.96 -0.25 -0.76 118.68 127.60 3krr s LEU 927 Ca -0.02 0.14 -0.09 0.00 -0.22 0.00 0.00 54.13 53.94 3krr s LEU 927 Cb -0.11 -2.21 -0.05 0.00 0.50 0.00 0.00 46.19 44.33 3krr s LEU 927 CO 0.02 -0.04 0.12 -0.63 -1.32 0.00 0.00 176.35 174.49 3krr s ILE 928 N 1.56 5.13 0.16 6.68 -1.09 -0.06 -0.62 121.20 132.96 3krr s ILE 928 Ca 0.10 0.09 0.04 0.00 -2.23 0.00 0.00 60.65 58.66 3krr s ILE 928 Cb -0.15 -3.36 -0.05 0.00 -1.58 0.00 0.00 42.46 37.33 3krr s ILE 928 CO 0.09 0.41 -0.08 -0.04 -1.23 0.00 0.00 174.94 174.08 3krr s MET 929 N 0.69 1.10 0.45 2.79 -1.94 0.61 -0.90 119.30 122.10 3krr s MET 929 Ca 0.06 -1.48 -0.24 0.00 -1.71 0.00 0.00 55.69 52.32 3krr s MET 929 Cb -0.13 -0.60 -0.09 0.00 2.01 0.00 0.00 34.83 36.02 3krr s MET 929 CO 0.01 0.04 1.18 -0.85 -0.01 0.00 0.00 175.02 175.40 3krr n GLU 930 N -0.23 1.65 -3.18 2.03 0.28 -0.75 -0.95 120.64 119.49 3krr n GLU 930 Ca -0.09 0.59 -0.40 0.00 -0.16 0.00 0.00 57.16 57.10 3krr n GLU 930 Cb 0.61 -2.29 -0.07 0.00 1.43 0.00 0.00 31.44 31.12 3krr n GLU 930 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 177.13 176.50 3krr s TYR 931 N -1.26 3.29 -0.43 -1.84 5.04 -1.26 -4.25 117.35 116.64 3krr s TYR 931 Ca 0.64 0.73 -0.12 0.00 -2.44 0.00 0.00 57.07 55.88 3krr s TYR 931 Cb -0.50 -2.76 0.06 0.00 0.35 0.00 0.00 41.96 39.11 3krr s TYR 931 CO 0.56 -0.28 0.29 -0.51 -1.34 0.00 0.00 175.55 174.27 3krr s LEU 932 N 2.30 5.21 0.52 6.97 1.43 -1.26 -4.98 118.68 128.87 3krr s LEU 932 Ca 0.24 -1.32 0.31 0.00 -1.03 0.00 0.00 54.13 52.32 3krr s LEU 932 Cb -0.16 -2.06 1.24 0.00 0.03 0.00 0.00 46.19 45.24 3krr s LEU 932 CO 0.09 -0.54 1.94 1.55 0.23 0.00 0.00 176.35 179.62 3krr h PRO 933 N 8.53 0.00 -0.00 1.29 0.13 -1.77 -2.77 132.00 137.41 3krr h PRO 933 Ca -0.25 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 3krr h PRO 933 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 3krr h PRO 933 CO 0.78 0.07 -0.13 0.66 -0.23 0.00 0.00 178.00 179.15 3krr n TYR 934 N -3.20 0.00 -3.72 1.56 0.53 -1.12 -5.03 117.16 106.18 3krr n TYR 934 Ca 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 57.90 56.88 3krr n TYR 934 Cb 0.34 -0.26 0.00 0.00 -1.03 0.00 0.00 39.34 38.39 3krr n TYR 934 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 3krr n GLY 935 N 1.35 -1.03 3.78 2.72 0.00 -1.05 -4.65 105.19 106.32 3krr n GLY 935 Ca 0.12 -1.27 -0.36 0.00 0.00 0.00 0.00 46.02 44.51 3krr n GLY 935 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3krr s SER 936 N -4.00 6.51 0.36 1.61 1.04 -1.26 -0.25 113.70 117.71 3krr s SER 936 Ca 0.00 2.06 0.05 0.00 0.48 0.00 0.00 55.95 58.54 3krr s SER 936 Cb 0.00 -2.58 0.69 0.00 0.10 0.00 0.00 66.02 64.22 3krr s SER 936 CO 0.00 -0.67 1.93 0.25 0.98 0.00 0.00 173.24 175.73 3krr h LEU 937 N 2.13 0.47 -0.05 2.42 5.85 -0.67 -0.97 115.31 124.49 3krr h LEU 937 Ca -0.49 -0.07 0.01 0.00 0.84 0.00 0.00 57.88 58.18 3krr h LEU 937 Cb 1.22 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 42.12 3krr h LEU 937 CO 0.61 0.49 -0.03 -0.09 -0.34 0.00 0.00 178.44 179.08 3krr h ARG 938 N 0.51 -0.03 -0.33 1.25 2.43 -1.72 -0.94 114.38 115.56 3krr h ARG 938 Ca 0.12 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.21 3krr h ARG 938 Cb 0.22 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.76 3krr h ARG 938 CO -0.00 -0.02 -0.12 -0.44 -1.51 0.00 0.00 179.97 177.88 3krr h ASP 939 N -0.03 0.67 -0.36 -3.80 3.32 -1.82 -2.13 116.42 112.26 3krr h ASP 939 Ca 0.03 -0.39 0.04 0.00 0.02 0.00 0.00 57.03 56.73 3krr h ASP 939 Cb 0.07 -0.18 -0.04 0.00 0.22 0.00 0.00 39.33 39.39 3krr h ASP 939 CO -0.06 0.91 0.13 0.22 -1.72 0.00 0.00 179.24 178.71 3krr h TYR 940 N 0.43 0.23 -0.29 4.55 3.20 -1.10 -0.83 116.97 123.16 3krr h TYR 940 Ca 0.08 0.02 -0.16 0.00 3.14 0.00 0.00 58.73 61.81 3krr h TYR 940 Cb 0.64 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.85 3krr h TYR 940 CO 0.06 0.09 -0.46 1.25 -1.64 0.00 0.00 178.16 177.46 3krr h LEU 941 N 0.28 0.82 -1.21 2.82 5.85 -1.18 0.03 115.31 122.71 3krr h LEU 941 Ca 0.17 -0.40 0.03 0.00 0.84 0.00 0.00 57.88 58.52 3krr h LEU 941 Cb 0.14 -0.23 -0.05 0.00 0.37 0.00 0.00 40.66 40.89 3krr h LEU 941 CO -0.17 1.15 0.55 -0.61 -0.34 0.00 0.00 178.44 179.02 3krr h GLN 942 N 0.60 1.00 0.21 1.25 4.15 -1.06 -2.33 115.11 118.94 3krr h GLN 942 Ca 0.04 -0.06 -0.33 0.00 0.77 0.00 0.00 58.65 59.06 3krr h GLN 942 Cb 1.02 -0.23 0.02 0.00 0.21 0.00 0.00 27.48 28.51 3krr h GLN 942 CO 0.10 0.66 -1.55 -0.22 -1.93 0.00 0.00 178.83 175.89 3krr h LYS 943 N 1.03 0.45 -0.29 1.69 1.63 -0.90 -3.39 116.57 116.79 3krr h LYS 943 Ca 0.33 -0.76 -0.06 0.00 -0.85 0.00 0.00 60.65 59.30 3krr h LYS 943 Cb 0.03 0.28 -0.04 0.00 -0.60 0.00 0.00 32.23 31.91 3krr h LYS 943 CO -0.10 1.36 -0.01 0.72 -3.45 0.00 0.00 179.45 177.97 3krr n HIS 944 N -3.64 0.97 0.16 1.91 8.25 -0.03 -4.75 115.22 118.10 3krr n HIS 944 Ca -0.18 -1.12 0.18 0.00 -0.26 0.00 0.00 57.72 56.34 3krr n HIS 944 Cb 1.09 -0.37 0.80 0.00 1.12 0.00 0.00 29.99 32.62 3krr n HIS 944 CO 0.00 0.00 0.00 1.57 0.64 0.00 0.00 176.34 178.55 3krr h LYS 945 N 1.44 0.00 0.00 -0.41 2.10 -1.63 -0.51 116.57 117.57 3krr h LYS 945 Ca 0.08 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.63 3krr h LYS 945 Cb 1.51 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.83 3krr h LYS 945 CO 0.28 0.00 -0.46 0.93 -2.00 0.00 0.00 179.45 178.20 3krr h GLU 946 N 0.00 0.00 -0.12 0.07 4.39 -1.88 -3.23 114.58 113.80 3krr h GLU 946 Ca 0.13 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.83 3krr h GLU 946 Cb 0.73 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.38 3krr h GLU 946 CO -0.00 0.46 0.00 2.89 -1.16 0.00 0.00 179.01 181.20 3krr n ARG 947 N -3.90 1.65 -3.63 2.33 0.00 -0.22 -4.90 116.66 108.00 3krr n ARG 947 Ca -0.01 -1.68 -0.40 0.00 -0.00 0.00 0.00 57.85 55.76 3krr n ARG 947 Cb 0.49 -1.34 -0.11 0.00 -0.00 0.00 0.00 32.46 31.51 3krr n ARG 947 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 3krr s ILE 948 N -1.34 4.22 0.63 8.89 1.01 -1.11 -5.08 121.20 128.42 3krr s ILE 948 Ca 0.23 -1.27 0.02 0.00 0.00 0.00 0.00 60.65 59.62 3krr s ILE 948 Cb 0.15 -3.52 0.08 0.00 0.01 0.00 0.00 42.46 39.19 3krr s ILE 948 CO 0.22 -0.42 0.87 1.51 0.00 0.00 0.00 174.94 177.12 3krr s ASP 949 N 1.91 4.84 0.24 3.58 -4.77 -1.26 -4.88 116.67 116.34 3krr s ASP 949 Ca 0.02 -0.30 -0.06 0.00 -3.30 0.00 0.00 52.55 48.91 3krr s ASP 949 Cb -0.22 -0.31 0.26 0.00 -1.09 0.00 0.00 42.92 41.56 3krr s ASP 949 CO 0.03 -1.48 1.91 0.45 0.70 0.00 0.00 175.17 176.77 3krr h HIS 950 N -0.17 1.16 -0.76 2.11 3.86 -1.99 -1.37 115.15 118.00 3krr h HIS 950 Ca -0.38 0.03 0.09 0.00 -1.16 0.00 0.00 60.37 58.96 3krr h HIS 950 Cb 1.28 -0.39 -0.07 0.00 1.06 0.00 0.00 27.41 29.29 3krr h HIS 950 CO 0.12 0.70 0.40 0.82 0.86 0.00 0.00 177.93 180.84 3krr h ILE 951 N 1.23 0.87 -0.40 2.45 1.08 -1.99 -0.21 117.51 120.54 3krr h ILE 951 Ca 0.36 -0.23 -0.13 0.00 -0.39 0.00 0.00 64.86 64.47 3krr h ILE 951 Cb -0.07 0.13 -0.01 0.00 -3.07 0.00 0.00 36.82 33.80 3krr h ILE 951 CO -0.10 0.12 -0.25 0.50 -0.69 0.00 0.00 178.15 177.74 3krr h LYS 952 N 0.68 0.87 -0.90 2.37 1.63 -1.73 -1.93 116.57 117.56 3krr h LYS 952 Ca 0.37 -0.40 0.03 0.00 -0.85 0.00 0.00 60.65 59.80 3krr h LYS 952 Cb 0.37 -0.01 -0.05 0.00 -0.60 0.00 0.00 32.23 31.94 3krr h LYS 952 CO -0.26 1.05 0.59 -0.07 -3.45 0.00 0.00 179.45 177.31 3krr h LEU 953 N 0.68 0.98 -0.80 5.20 3.38 -0.71 -2.04 115.31 122.00 3krr h LEU 953 Ca 0.08 -0.01 -0.13 0.00 0.09 0.00 0.00 57.88 57.91 3krr h LEU 953 Cb 0.82 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.33 3krr h LEU 953 CO 0.07 0.67 -0.58 -0.07 0.09 0.00 0.00 178.44 178.62 3krr h LEU 954 N 1.14 0.06 -0.24 1.67 3.38 -0.88 -0.13 115.31 120.30 3krr h LEU 954 Ca 0.36 -0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.29 3krr h LEU 954 Cb 0.01 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 3krr h LEU 954 CO -0.11 0.63 0.14 -0.61 0.09 0.00 0.00 178.44 178.58 3krr h GLN 955 N 0.04 0.34 -0.74 1.13 4.15 -0.81 -0.16 115.11 119.06 3krr h GLN 955 Ca -0.01 -0.04 -0.02 0.00 0.77 0.00 0.00 58.65 59.36 3krr h GLN 955 Cb 1.04 -0.07 -0.03 0.00 0.21 0.00 0.00 27.48 28.63 3krr h GLN 955 CO 0.08 0.30 0.38 1.88 -1.93 0.00 0.00 178.83 179.54 3krr h TYR 956 N 0.29 1.05 -0.29 3.99 0.05 -1.17 -1.77 116.97 119.11 3krr h TYR 956 Ca 0.09 -0.04 0.02 0.00 0.05 0.00 0.00 58.73 58.84 3krr h TYR 956 Cb 0.06 -0.33 -0.02 0.00 1.01 0.00 0.00 36.73 37.45 3krr h TYR 956 CO -0.04 0.75 0.16 1.15 -1.05 0.00 0.00 178.16 179.13 3krr h THR 957 N 1.03 1.01 -0.41 -2.88 2.02 -0.78 -0.50 112.91 112.40 3krr h THR 957 Ca 0.26 -0.11 0.02 0.00 0.77 0.00 0.00 66.41 67.35 3krr h THR 957 Cb 0.08 0.65 -0.03 0.00 -1.74 0.00 0.00 68.15 67.11 3krr h THR 957 CO -0.04 0.06 0.23 -1.28 0.37 0.00 0.00 175.52 174.86 3krr h SER 958 N 0.33 0.36 -0.71 4.18 0.87 -0.79 -0.75 113.55 117.04 3krr h SER 958 Ca 0.12 0.01 -0.02 0.00 -1.23 0.00 0.00 61.79 60.67 3krr h SER 958 Cb 0.02 -0.06 -0.03 0.00 -0.44 0.00 0.00 62.40 61.89 3krr h SER 958 CO -0.07 0.26 0.36 1.56 -0.53 0.00 0.00 176.83 178.41 3krr h GLN 959 N 0.46 1.00 -0.36 2.24 4.20 -0.99 -0.93 115.11 120.73 3krr h GLN 959 Ca 0.17 -0.13 -0.01 0.00 0.06 0.00 0.00 58.65 58.73 3krr h GLN 959 Cb 0.03 -0.19 -0.02 0.00 0.30 0.00 0.00 27.48 27.61 3krr h GLN 959 CO -0.09 0.77 0.19 0.82 -0.67 0.00 0.00 178.83 179.84 3krr h ILE 960 N 0.98 1.16 -0.78 2.54 2.04 -0.83 -1.38 117.51 121.23 3krr h ILE 960 Ca 0.25 -0.43 0.07 0.00 1.00 0.00 0.00 64.86 65.75 3krr h ILE 960 Cb 0.08 0.77 -0.06 0.00 -0.74 0.00 0.00 36.82 36.87 3krr h ILE 960 CO -0.04 0.16 0.45 0.00 0.00 0.00 0.00 178.15 178.73 3krr h LYS 962 N 0.80 0.75 -0.73 0.00 1.57 -0.91 0.19 116.57 118.24 3krr h LYS 962 Ca 0.36 -0.31 0.06 0.00 -1.87 0.00 0.00 60.65 58.88 3krr h LYS 962 Cb 0.24 -0.03 -0.06 0.00 0.08 0.00 0.00 32.23 32.47 3krr h LYS 962 CO -0.20 0.92 0.43 0.78 -0.57 0.00 0.00 179.45 180.80 3krr h GLY 963 N 0.54 1.08 1.13 3.86 0.00 -1.08 -1.90 103.07 106.71 3krr h GLY 963 Ca 0.09 -0.31 -0.17 0.00 0.00 0.00 0.00 47.33 46.94 3krr h GLY 963 CO 0.05 0.20 -0.48 -0.33 0.00 0.00 0.00 176.54 175.98 3krr h MET 964 N 0.79 0.89 -0.63 4.80 2.86 -1.06 -1.53 114.93 121.05 3krr h MET 964 Ca 0.32 -0.53 0.03 0.00 -2.06 0.00 0.00 59.70 57.46 3krr h MET 964 Cb 0.17 0.05 -0.04 0.00 0.06 0.00 0.00 31.60 31.83 3krr h MET 964 CO -0.17 1.17 0.38 1.49 1.06 0.00 0.00 176.91 180.84 3krr h GLU 965 N 0.69 0.73 -0.26 1.72 4.22 -0.83 -1.00 114.58 119.84 3krr h GLU 965 Ca 0.03 -0.04 -0.01 0.00 0.08 0.00 0.00 59.36 59.42 3krr h GLU 965 Cb 1.08 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 30.16 3krr h GLU 965 CO 0.11 0.48 0.12 -0.92 -2.18 0.00 0.00 179.01 176.62 3krr h TYR 966 N 0.75 0.38 -0.85 0.92 3.20 -1.21 -2.39 116.97 117.78 3krr h TYR 966 Ca 0.25 -0.02 0.12 0.00 3.14 0.00 0.00 58.73 62.22 3krr h TYR 966 Cb 0.03 -0.12 -0.08 0.00 1.54 0.00 0.00 36.73 38.10 3krr h TYR 966 CO -0.05 0.37 0.47 1.25 -1.64 0.00 0.00 178.16 178.56 3krr h LEU 967 N 0.28 0.62 -1.78 2.82 5.85 -1.00 -0.75 115.31 121.35 3krr h LEU 967 Ca 0.09 0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.86 3krr h LEU 967 Cb 0.14 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 3krr h LEU 967 CO -0.01 0.31 -0.01 1.23 -0.34 0.00 0.00 178.44 179.63 3krr h GLY 968 N 0.72 0.13 2.00 3.75 0.00 -0.73 -2.09 103.07 106.86 3krr h GLY 968 Ca 0.44 -0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.71 3krr h GLY 968 CO -0.30 0.06 0.00 -0.91 0.00 0.00 0.00 176.54 175.38 3krr h THR 969 N 0.12 0.00 -0.13 4.70 1.35 -0.65 -1.63 112.91 116.67 3krr h THR 969 Ca 0.03 -0.41 0.00 0.00 -0.55 0.00 0.00 66.41 65.49 3krr h THR 969 Cb 0.10 1.40 0.00 0.00 -1.73 0.00 0.00 68.15 67.92 3krr h THR 969 CO 0.00 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 175.56 3krr n LYS 970 N -3.08 2.02 -3.12 4.72 5.02 -0.80 -4.95 118.16 117.98 3krr n LYS 970 Ca -0.00 -1.51 -0.20 0.00 -2.02 0.00 0.00 58.31 54.58 3krr n LYS 970 Cb 0.26 -1.46 0.05 0.00 -0.02 0.00 0.00 35.03 33.85 3krr n LYS 970 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3krr n ARG 971 N 0.78 -5.27 -3.89 1.97 1.74 -0.61 -4.90 116.66 106.48 3krr n ARG 971 Ca 0.17 0.77 -0.36 0.00 -0.77 0.00 0.00 57.85 57.65 3krr n ARG 971 Cb 0.46 -5.41 -0.06 0.00 -1.02 0.00 0.00 32.46 26.43 3krr n ARG 971 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 3krr s TYR 972 N -3.16 3.59 -0.23 -1.55 2.02 -1.10 -1.45 117.35 115.46 3krr s TYR 972 Ca 0.36 0.50 -0.02 0.00 -0.37 0.00 0.00 57.07 57.53 3krr s TYR 972 Cb -0.16 -1.92 0.02 0.00 -0.40 0.00 0.00 41.96 39.50 3krr s TYR 972 CO 0.44 0.72 -0.07 0.42 -1.57 0.00 0.00 175.55 175.49 3krr s ILE 973 N -1.08 2.92 0.06 2.71 -1.09 0.42 -4.25 121.20 120.89 3krr s ILE 973 Ca 0.17 -0.86 -0.19 0.00 -2.23 0.00 0.00 60.65 57.54 3krr s ILE 973 Cb -0.12 -2.41 -0.11 0.00 -1.58 0.00 0.00 42.46 38.24 3krr s ILE 973 CO 0.06 0.31 1.41 -0.74 -1.23 0.00 0.00 174.94 174.75 3krr h HIS 974 N 8.03 0.51 0.00 3.97 2.76 -1.89 -0.29 115.15 128.24 3krr h HIS 974 Ca -0.37 -0.13 0.00 0.00 -2.20 0.00 0.00 60.37 57.67 3krr h HIS 974 Cb 1.13 -0.12 0.00 0.00 1.55 0.00 0.00 27.41 29.97 3krr h HIS 974 CO 0.57 0.75 0.00 0.54 -1.30 0.00 0.00 177.93 178.48 3krr n ARG 975 N -4.53 0.00 -1.81 5.26 1.74 -1.26 -3.18 116.66 112.88 3krr n ARG 975 Ca -0.05 0.00 -0.08 0.00 -0.77 0.00 0.00 57.85 56.95 3krr n ARG 975 Cb 0.34 -1.36 0.07 0.00 -1.02 0.00 0.00 32.46 30.50 3krr n ARG 975 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 3krr n ASP 976 N 0.22 2.86 -4.66 0.55 2.03 -1.26 -4.92 116.55 111.37 3krr n ASP 976 Ca 0.00 -3.14 -0.43 0.00 0.52 0.00 0.00 54.79 51.74 3krr n ASP 976 Cb 0.00 -0.41 -0.02 0.00 -0.72 0.00 0.00 41.12 39.96 3krr n ASP 976 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 3krr s LEU 977 N -3.08 4.24 0.02 -2.67 0.20 -1.26 -4.83 118.68 111.30 3krr s LEU 977 Ca 0.40 1.92 -0.28 0.00 0.69 0.00 0.00 54.13 56.86 3krr s LEU 977 Cb 0.38 -3.54 0.08 0.00 -0.43 0.00 0.00 46.19 42.68 3krr s LEU 977 CO -0.03 -0.84 0.73 0.00 -0.29 0.00 0.00 176.35 175.92 3krr s ALA 978 N 3.75 -1.74 0.46 5.97 0.00 -1.26 -4.76 121.76 124.18 3krr s ALA 978 Ca 0.63 1.00 0.31 0.00 0.00 0.00 0.00 51.96 53.90 3krr s ALA 978 Cb -0.27 0.31 1.68 0.00 0.00 0.00 0.00 23.12 24.84 3krr s ALA 978 CO 0.21 -0.57 2.15 1.79 0.00 0.00 0.00 175.76 179.35 3krr h THR 979 N 2.40 0.42 0.00 0.00 1.35 -1.92 -1.58 112.91 113.58 3krr h THR 979 Ca -0.27 -0.34 0.00 0.00 -0.55 0.00 0.00 66.41 65.25 3krr h THR 979 Cb 1.22 1.23 0.00 0.00 -1.73 0.00 0.00 68.15 68.88 3krr h THR 979 CO 0.36 0.06 0.00 0.08 -0.25 0.00 0.00 175.52 175.78 3krr h ARG 980 N 0.00 0.00 -0.46 4.72 0.11 -1.95 -2.68 114.38 114.11 3krr h ARG 980 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3krr h ARG 980 Cb 0.23 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.31 3krr h ARG 980 CO 0.01 0.00 0.00 0.09 0.10 0.00 0.00 179.97 180.17 3krr n ASN 981 N -2.60 3.47 -4.46 0.08 3.02 -0.60 -4.86 115.26 109.31 3krr n ASN 981 Ca 0.01 -2.15 -0.33 0.00 -0.03 0.00 0.00 54.58 52.09 3krr n ASN 981 Cb 0.23 -0.36 -0.13 0.00 -0.61 0.00 0.00 39.78 38.91 3krr n ASN 981 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3krr s ILE 982 N -1.27 2.96 0.12 2.41 1.01 -1.06 -0.76 121.20 124.62 3krr s ILE 982 Ca 0.34 -0.77 0.09 0.00 0.00 0.00 0.00 60.65 60.31 3krr s ILE 982 Cb 0.20 -2.15 -0.04 0.00 0.01 0.00 0.00 42.46 40.47 3krr s ILE 982 CO 0.20 0.59 -0.15 -0.76 0.00 0.00 0.00 174.94 174.82 3krr s LEU 983 N -0.73 2.81 -0.29 2.97 1.43 0.11 -0.28 118.68 124.71 3krr s LEU 983 Ca 0.11 -0.53 -0.08 0.00 -1.03 0.00 0.00 54.13 52.61 3krr s LEU 983 Cb -0.11 -1.62 -0.00 0.00 0.03 0.00 0.00 46.19 44.49 3krr s LEU 983 CO 0.00 0.17 0.09 -0.69 0.23 0.00 0.00 176.35 176.15 3krr s VAL 984 N -1.25 4.19 -0.16 -1.59 1.01 0.65 -0.79 120.40 122.47 3krr s VAL 984 Ca 0.20 -0.49 -0.27 0.00 0.00 0.00 0.00 61.98 61.42 3krr s VAL 984 Cb -0.10 -3.10 -0.24 0.00 0.00 0.00 0.00 36.38 32.94 3krr s VAL 984 CO 0.12 0.15 0.62 -0.08 0.00 0.00 0.00 175.10 175.91 3krr h GLU 985 N 8.26 0.01 0.00 2.72 4.81 -1.53 -2.97 114.58 125.88 3krr h GLU 985 Ca -0.34 -0.02 -0.24 0.00 -0.13 0.00 0.00 59.36 58.64 3krr h GLU 985 Cb 1.14 0.01 -0.06 0.00 0.63 0.00 0.00 28.75 30.48 3krr h GLU 985 CO 0.60 1.01 -0.10 0.27 -0.73 0.00 0.00 179.01 180.06 3krr n ASN 986 N -4.54 -1.32 0.29 1.04 0.23 -1.19 -4.43 115.26 105.33 3krr n ASN 986 Ca -0.16 -2.71 0.16 0.00 -0.53 0.00 0.00 54.58 51.34 3krr n ASN 986 Cb 0.55 2.42 0.86 0.00 -2.08 0.00 0.00 39.78 41.53 3krr n ASN 986 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 3krr h GLU 987 N 0.00 0.00 -0.10 -3.83 3.07 -2.03 -2.58 114.58 109.11 3krr h GLU 987 Ca -0.25 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.61 3krr h GLU 987 Cb 1.09 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.00 3krr h GLU 987 CO 0.34 0.00 0.00 0.09 -1.40 0.00 0.00 179.01 178.04 3krr n ASN 988 N -2.74 2.01 -3.72 1.42 3.02 -1.26 -5.00 115.26 108.99 3krr n ASN 988 Ca -0.02 -1.62 -0.12 0.00 -0.03 0.00 0.00 54.58 52.79 3krr n ASN 988 Cb 0.21 -0.06 -0.13 0.00 -0.61 0.00 0.00 39.78 39.19 3krr n ASN 988 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 3krr s ARG 989 N -0.75 0.24 0.26 3.52 3.52 -0.97 -4.99 118.95 119.77 3krr s ARG 989 Ca 0.10 0.60 0.11 0.00 -0.13 0.00 0.00 55.73 56.41 3krr s ARG 989 Cb 0.06 -0.09 -0.05 0.00 -1.56 0.00 0.00 34.95 33.31 3krr s ARG 989 CO 0.08 -0.17 -0.13 0.14 -0.81 0.00 0.00 175.30 174.42 3krr s VAL 990 N 1.38 2.86 0.01 7.11 -7.23 -1.26 -1.36 120.40 121.90 3krr s VAL 990 Ca -0.09 -2.17 -0.01 0.00 -1.81 0.00 0.00 61.98 57.91 3krr s VAL 990 Cb -0.10 -2.50 -0.01 0.00 0.56 0.00 0.00 36.38 34.33 3krr s VAL 990 CO -0.09 -0.36 0.00 -0.54 -0.31 0.00 0.00 175.10 173.80 3krr s LYS 991 N -3.48 0.20 0.08 4.82 1.02 0.03 -4.54 119.74 117.88 3krr s LYS 991 Ca 0.30 -0.33 -0.31 0.00 0.02 0.00 0.00 55.97 55.64 3krr s LYS 991 Cb -0.06 0.07 -0.08 0.00 -0.52 0.00 0.00 37.83 37.25 3krr s LYS 991 CO 0.16 -0.03 1.46 0.42 -0.92 0.00 0.00 175.35 176.44 3krr s ILE 992 N -0.85 3.26 -0.16 2.17 1.01 -0.25 0.07 121.20 126.46 3krr s ILE 992 Ca -0.09 0.83 0.01 0.00 0.00 0.00 0.00 60.65 61.40 3krr s ILE 992 Cb -0.06 -3.53 0.01 0.00 0.01 0.00 0.00 42.46 38.89 3krr s ILE 992 CO -0.00 0.04 0.48 0.61 0.00 0.00 0.00 174.94 176.06 3krr n GLY 993 N 3.66 -1.08 3.26 6.18 0.00 0.06 -1.48 105.19 115.79 3krr n GLY 993 Ca 0.13 -0.04 -0.13 0.00 0.00 0.00 0.00 46.02 45.98 3krr n GLY 993 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3krr s ASP 994 N -0.24 -0.29 -0.05 1.61 2.15 -1.23 -4.95 116.67 113.66 3krr s ASP 994 Ca 0.01 0.38 0.14 0.00 0.43 0.00 0.00 52.55 53.52 3krr s ASP 994 Cb 0.01 0.50 0.27 0.00 -0.30 0.00 0.00 42.92 43.40 3krr s ASP 994 CO 0.02 -0.33 1.12 0.49 -0.17 0.00 0.00 175.17 176.30 3krr n PHE 995 N 1.90 0.00 0.26 -5.34 3.01 -1.26 -4.91 117.46 111.12 3krr n PHE 995 Ca -0.18 -0.57 0.10 0.00 1.01 0.00 0.00 57.45 57.81 3krr n PHE 995 Cb 0.57 -0.13 0.69 0.00 -0.01 0.00 0.00 39.48 40.59 3krr n PHE 995 CO 0.00 0.00 0.00 0.78 1.01 0.00 0.00 176.76 178.55 3krr h GLY 996 N 0.54 0.00 -1.76 1.37 0.00 -1.96 -2.03 103.07 99.23 3krr h GLY 996 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.24 3krr h GLY 996 CO 0.04 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.62 3krr n LEU 997 N -4.12 2.93 -4.74 3.11 4.77 -1.26 -5.02 117.00 112.67 3krr n LEU 997 Ca -0.03 -1.31 -0.41 0.00 -0.03 0.00 0.00 56.01 54.23 3krr n LEU 997 Cb 0.16 -0.13 -0.03 0.00 -2.33 0.00 0.00 43.42 41.10 3krr n LEU 997 CO 0.32 0.59 1.05 -0.89 -1.33 0.00 0.00 177.39 177.14 3krr s THR 998 N -1.42 2.94 0.18 -5.08 2.01 -0.76 -4.68 115.64 108.84 3krr s THR 998 Ca 0.28 0.78 0.11 0.00 0.31 0.00 0.00 61.69 63.16 3krr s THR 998 Cb 0.18 -3.50 -0.04 0.00 0.01 0.00 0.00 72.50 69.15 3krr s THR 998 CO 0.25 0.12 -0.23 -0.54 -0.69 0.00 0.00 174.62 173.53 3krr s LYS 999 N -0.14 1.45 -0.21 4.92 -0.14 -0.12 -4.94 119.74 120.56 3krr s LYS 999 Ca 0.59 -1.49 -0.08 0.00 -1.36 0.00 0.00 55.97 53.63 3krr s LYS 999 Cb -0.39 -1.72 -0.04 0.00 -1.68 0.00 0.00 37.83 34.00 3krr s LYS 999 CO 0.40 0.37 0.08 0.08 -0.76 0.00 0.00 175.35 175.52 3krr s VAL 1000N -1.73 4.79 0.45 3.17 1.01 -1.26 -0.44 120.40 126.39 3krr s VAL 1000Ca 0.19 -0.03 -0.25 0.00 0.00 0.00 0.00 61.98 61.89 3krr s VAL 1000Cb -0.08 -3.19 -0.08 0.00 0.00 0.00 0.00 36.38 33.03 3krr s VAL 1000CO 0.09 0.41 1.43 -0.76 0.00 0.00 0.00 175.10 176.27 3krr s LEU 1001N 0.79 4.13 0.71 3.92 1.43 -0.53 -4.98 118.68 124.15 3krr s LEU 1001Ca 0.04 2.92 -0.16 0.00 -1.03 0.00 0.00 54.13 55.91 3krr s LEU 1001Cb -0.13 -3.92 0.03 0.00 0.03 0.00 0.00 46.19 42.20 3krr s LEU 1001CO 0.02 -1.15 1.23 -2.84 0.23 0.00 0.00 176.35 173.84 3krr s PRO 1002N -2.43 2.21 0.40 1.29 0.02 -1.26 -4.91 135.00 130.32 3krr s PRO 1002Ca 0.60 1.86 0.14 0.00 0.02 0.00 0.00 61.00 63.62 3krr s PRO 1002Cb -0.44 -1.83 0.97 0.00 0.02 0.00 0.00 34.50 33.22 3krr s PRO 1002CO 0.57 -1.80 1.88 -0.56 -0.33 0.00 0.00 177.00 176.75 3krr h GLN 1003N -0.08 0.50 -0.14 5.54 -0.00 -2.01 -2.99 115.11 115.93 3krr h GLN 1003Ca -0.49 -0.03 0.00 0.00 -0.00 0.00 0.00 58.65 58.13 3krr h GLN 1003Cb 1.31 -0.11 0.00 0.00 -0.00 0.00 0.00 27.48 28.68 3krr h GLN 1003CO 0.50 0.33 0.00 -0.40 -0.00 0.00 0.00 178.83 179.27 3krr n ASP 1004N -4.52 3.10 -4.13 0.06 5.75 -1.26 -4.99 116.55 110.56 3krr n ASP 1004Ca 0.17 -1.97 -0.13 0.00 -0.01 0.00 0.00 54.79 52.85 3krr n ASP 1004Cb 0.55 -0.08 -0.11 0.00 -1.03 0.00 0.00 41.12 40.46 3krr n ASP 1004CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 3krr s LYS 1005N -1.78 0.72 -0.34 0.11 3.01 -1.13 -5.28 119.74 115.05 3krr s LYS 1005Ca 0.31 -1.06 0.09 0.00 -1.01 0.00 0.00 55.97 54.30 3krr s LYS 1005Cb 0.20 -0.33 0.71 0.00 -1.01 0.00 0.00 37.83 37.40 3krr s LYS 1005CO 0.30 0.04 1.78 0.39 0.51 0.00 0.00 175.35 178.37 3krr n GLU 1006N 0.72 3.29 -3.65 1.68 -0.58 -1.26 -4.40 120.64 116.43 3krr n GLU 1006Ca -0.17 -3.08 -0.02 0.00 -0.42 0.00 0.00 57.16 53.47 3krr n GLU 1006Cb 0.57 -2.16 -0.05 0.00 -0.57 0.00 0.00 31.44 29.23 3krr n GLU 1006CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 3krr s LYS 1009N -3.06 0.53 -0.38 3.49 2.47 -1.26 -4.46 119.74 117.07 3krr s LYS 1009Ca 0.54 1.38 -0.22 0.00 -1.56 0.00 0.00 55.97 56.11 3krr s LYS 1009Cb 0.44 0.77 0.01 0.00 -1.46 0.00 0.00 37.83 37.59 3krr s LYS 1009CO 0.12 -0.21 0.70 0.08 0.16 0.00 0.00 175.35 176.19 3krr s VAL 1010N 2.85 4.81 0.10 4.02 1.01 -0.59 -4.96 120.40 127.63 3krr s VAL 1010Ca -0.05 0.60 -0.07 0.00 0.00 0.00 0.00 61.98 62.46 3krr s VAL 1010Cb -0.12 -4.16 -0.23 0.00 0.00 0.00 0.00 36.38 31.87 3krr s VAL 1010CO -0.18 -0.43 1.23 0.11 0.00 0.00 0.00 175.10 175.83 3krr h LYS 1011N 8.58 0.44 -2.44 2.72 1.57 -1.97 -3.40 116.57 122.07 3krr h LYS 1011Ca -0.26 -0.54 -0.59 0.00 -1.87 0.00 0.00 60.65 57.39 3krr h LYS 1011Cb 1.10 0.17 -0.39 0.00 0.08 0.00 0.00 32.23 33.19 3krr h LYS 1011CO 0.88 1.19 -0.91 0.39 -0.57 0.00 0.00 179.45 180.43 3krr n GLU 1012N -3.72 0.58 -2.24 3.15 1.02 -1.26 -5.12 120.64 113.05 3krr n GLU 1012Ca -0.09 -3.44 -0.36 0.00 -0.02 0.00 0.00 57.16 53.25 3krr n GLU 1012Cb 0.90 -1.74 -0.00 0.00 -0.02 0.00 0.00 31.44 30.58 3krr n GLU 1012CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 3krr s PRO 1013N -0.41 3.55 0.00 3.49 0.04 -1.26 -5.02 135.00 135.39 3krr s PRO 1013Ca 0.32 1.71 0.00 0.00 0.04 0.00 0.00 61.00 63.07 3krr s PRO 1013Cb 0.04 -2.21 0.00 0.00 0.04 0.00 0.00 34.50 32.37 3krr s PRO 1013CO -0.18 -0.71 0.00 0.41 0.04 0.00 0.00 177.00 176.56 3krr n GLY 1014N 0.33 0.34 3.69 0.56 0.00 -1.26 -5.01 105.19 103.85 3krr n GLY 1014Ca 0.09 0.00 -0.59 0.00 0.00 0.00 0.00 46.02 45.53 3krr n GLY 1014CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3krr n GLU 1015N 0.00 0.89 -3.58 1.61 2.13 -1.26 -4.96 120.64 115.47 3krr n GLU 1015Ca 0.00 0.32 -0.27 0.00 0.66 0.00 0.00 57.16 57.87 3krr n GLU 1015Cb 0.00 -1.96 -0.16 0.00 0.27 0.00 0.00 31.44 29.59 3krr n GLU 1015CO 0.00 0.00 0.00 -1.12 -0.41 0.00 0.00 177.13 175.60 3krr s SER 1016N 2.88 2.84 -1.14 4.31 0.01 -1.26 -5.05 113.70 116.28 3krr s SER 1016Ca 0.97 -0.90 -0.18 0.00 1.31 0.00 0.00 55.95 57.15 3krr s SER 1016Cb -1.14 -0.28 -0.05 0.00 0.21 0.00 0.00 66.02 64.76 3krr s SER 1016CO 0.66 -0.39 2.07 -0.81 0.41 0.00 0.00 173.24 175.17 3krr n PRO 1017N 5.27 2.24 0.09 12.44 -0.04 -1.26 -4.81 135.00 148.93 3krr n PRO 1017Ca -0.07 -2.30 0.18 0.00 -0.04 0.00 0.00 63.50 61.28 3krr n PRO 1017Cb 0.46 -3.16 0.73 0.00 -0.04 0.00 0.00 33.50 31.49 3krr n PRO 1017CO 0.00 0.00 0.00 -0.84 -0.04 0.00 0.00 175.50 174.62 3krr h ILE 1018N 4.36 0.64 0.00 0.52 3.07 -1.96 -1.27 117.51 122.86 3krr h ILE 1018Ca 0.49 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.90 3krr h ILE 1018Cb 0.67 0.77 0.00 0.00 -0.27 0.00 0.00 36.82 38.00 3krr h ILE 1018CO 1.88 0.00 0.00 0.49 -1.05 0.00 0.00 178.15 179.47 3krr n PHE 1019N -4.16 0.00 0.62 0.16 3.72 -1.26 -2.17 117.46 114.37 3krr n PHE 1019Ca 0.06 0.00 0.07 0.00 -0.05 0.00 0.00 57.45 57.53 3krr n PHE 1019Cb 0.49 -0.27 0.04 0.00 -0.94 0.00 0.00 39.48 38.80 3krr n PHE 1019CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 176.76 177.62 3krr n TRP 1020N -1.27 0.00 -2.98 1.38 8.01 -0.48 -4.86 117.44 117.24 3krr n TRP 1020Ca 0.13 0.00 -0.40 0.00 -1.31 0.00 0.00 57.50 55.92 3krr n TRP 1020Cb 0.20 0.00 -0.06 0.00 -2.01 0.00 0.00 31.31 29.45 3krr n TRP 1020CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 177.69 177.39 3krr s TYR 1021N -1.41 3.84 0.67 -5.99 1.51 -0.92 -3.95 117.35 111.09 3krr s TYR 1021Ca 0.15 1.58 -0.17 0.00 -1.01 0.00 0.00 57.07 57.62 3krr s TYR 1021Cb 0.12 -2.80 0.00 0.00 -0.11 0.00 0.00 41.96 39.18 3krr s TYR 1021CO 0.25 0.41 1.24 0.00 -1.11 0.00 0.00 175.55 176.34 3krr s ALA 1022N -0.69 2.32 0.24 3.71 0.00 -1.26 -4.85 121.76 121.22 3krr s ALA 1022Ca 0.37 1.03 -0.05 0.00 0.00 0.00 0.00 51.96 53.31 3krr s ALA 1022Cb -0.22 -3.50 0.39 0.00 0.00 0.00 0.00 23.12 19.80 3krr s ALA 1022CO 0.25 -1.59 1.76 -1.35 0.00 0.00 0.00 175.76 174.83 3krr h PRO 1023N 0.31 0.55 0.00 0.00 0.11 -1.94 -1.39 132.00 129.64 3krr h PRO 1023Ca -0.50 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 65.55 3krr h PRO 1023Cb 1.31 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 3krr h PRO 1023CO 0.52 0.36 -0.15 1.05 -0.21 0.00 0.00 178.00 179.58 3krr h GLU 1024N 0.56 0.00 -0.12 1.05 9.09 -1.92 -0.54 114.58 122.69 3krr h GLU 1024Ca 0.38 0.00 -0.21 0.00 0.05 0.00 0.00 59.36 59.58 3krr h GLU 1024Cb 0.47 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.58 3krr h GLU 1024CO -0.32 0.15 -0.77 0.77 0.05 0.00 0.00 179.01 178.89 3krr h SER 1025N 0.00 0.78 -0.41 3.06 0.02 -1.32 -1.35 113.55 114.34 3krr h SER 1025Ca -0.00 -0.52 -0.12 0.00 -0.84 0.00 0.00 61.79 60.31 3krr h SER 1025Cb 0.49 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.79 3krr h SER 1025CO 0.02 1.30 -0.20 -0.07 -1.14 0.00 0.00 176.83 176.74 3krr h LEU 1026N 0.44 0.88 0.19 5.07 3.38 -0.65 -1.88 115.31 122.74 3krr h LEU 1026Ca -0.05 -0.40 -0.34 0.00 0.09 0.00 0.00 57.88 57.18 3krr h LEU 1026Cb 1.39 -0.24 0.01 0.00 0.09 0.00 0.00 40.66 41.91 3krr h LEU 1026CO 0.15 1.09 -1.66 0.71 0.09 0.00 0.00 178.44 178.82 3krr h THR 1027N 0.67 1.05 0.00 0.22 1.35 -1.20 -3.40 112.91 111.59 3krr h THR 1027Ca 0.09 -2.60 0.00 0.00 -0.55 0.00 0.00 66.41 63.35 3krr h THR 1027Cb 0.76 2.82 0.00 0.00 -1.73 0.00 0.00 68.15 70.00 3krr h THR 1027CO 0.06 0.84 0.00 -0.62 -0.25 0.00 0.00 175.52 175.55 3krr n GLU 1028N -3.59 0.45 -3.82 4.72 1.02 -0.52 -5.01 120.64 113.88 3krr n GLU 1028Ca -0.22 -0.76 -0.30 0.00 -0.02 0.00 0.00 57.16 55.86 3krr n GLU 1028Cb 1.08 -0.91 0.01 0.00 -0.02 0.00 0.00 31.44 31.59 3krr n GLU 1028CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3krr n SER 1029N -0.16 -4.30 -4.64 1.62 7.64 -0.71 -4.82 113.62 108.25 3krr n SER 1029Ca 0.00 -0.72 -0.36 0.00 1.01 0.00 0.00 58.87 58.80 3krr n SER 1029Cb 0.14 -3.48 -0.10 0.00 -1.01 0.00 0.00 64.21 59.77 3krr n SER 1029CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 3krr s LYS 1030N -6.51 4.01 -0.02 1.43 1.02 -1.16 -1.55 119.74 116.97 3krr s LYS 1030Ca 0.61 -0.31 0.06 0.00 0.02 0.00 0.00 55.97 56.36 3krr s LYS 1030Cb -0.32 -3.41 -0.01 0.00 -0.52 0.00 0.00 37.83 33.57 3krr s LYS 1030CO 0.75 0.13 -0.21 -0.06 -0.92 0.00 0.00 175.35 175.04 3krr s PHE 1031N 0.82 1.88 0.34 3.18 0.40 -1.26 -3.50 117.98 119.84 3krr s PHE 1031Ca 0.06 -0.39 -0.10 0.00 -0.60 0.00 0.00 56.93 55.91 3krr s PHE 1031Cb -0.13 -1.22 0.02 0.00 0.51 0.00 0.00 43.02 42.20 3krr s PHE 1031CO 0.02 -0.05 0.59 -1.54 0.70 0.00 0.00 175.22 174.94 3krr s SER 1032N -0.42 0.38 0.27 1.36 1.04 -1.26 -4.77 113.70 110.30 3krr s SER 1032Ca 0.06 -1.23 -0.01 0.00 0.48 0.00 0.00 55.95 55.25 3krr s SER 1032Cb -0.09 0.71 0.46 0.00 0.10 0.00 0.00 66.02 67.20 3krr s SER 1032CO -0.00 -1.40 1.86 0.58 0.98 0.00 0.00 173.24 175.25 3krr h VAL 1033N 2.09 1.01 -0.33 5.02 2.07 -1.92 -1.84 116.25 122.36 3krr h VAL 1033Ca -0.29 -0.37 -0.05 0.00 0.82 0.00 0.00 66.70 66.82 3krr h VAL 1033Cb 1.25 -0.16 -0.02 0.00 -1.52 0.00 0.00 31.29 30.84 3krr h VAL 1033CO 0.38 0.20 -0.01 0.00 0.02 0.00 0.00 177.57 178.15 3krr h ALA 1034N 1.48 1.36 -0.05 1.67 0.00 -1.92 -0.70 119.26 121.11 3krr h ALA 1034Ca 0.45 -0.21 -0.16 0.00 0.00 0.00 0.00 54.91 54.99 3krr h ALA 1034Cb 0.30 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3krr h ALA 1034CO -0.21 0.44 -0.69 0.66 0.00 0.00 0.00 179.25 179.44 3krr h SER 1035N 0.49 0.28 -0.87 0.00 4.64 -1.79 -2.04 113.55 114.26 3krr h SER 1035Ca 0.10 -0.18 -0.00 0.00 -0.47 0.00 0.00 61.79 61.24 3krr h SER 1035Cb 0.34 -0.08 -0.04 0.00 -0.31 0.00 0.00 62.40 62.31 3krr h SER 1035CO 0.01 0.88 0.54 0.44 -0.87 0.00 0.00 176.83 177.83 3krr h ASP 1036N 0.16 1.04 -0.64 4.97 3.32 -0.73 -1.60 116.42 122.94 3krr h ASP 1036Ca -0.02 -0.05 -0.06 0.00 0.02 0.00 0.00 57.03 56.92 3krr h ASP 1036Cb 1.24 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 40.50 3krr h ASP 1036CO 0.11 0.79 0.15 0.58 -1.72 0.00 0.00 179.24 179.14 3krr h VAL 1037N 1.20 1.26 -0.38 -1.35 2.07 -0.90 -0.03 116.25 118.12 3krr h VAL 1037Ca 0.31 -0.94 0.07 0.00 0.82 0.00 0.00 66.70 66.97 3krr h VAL 1037Cb -0.07 0.64 -0.06 0.00 -1.52 0.00 0.00 31.29 30.28 3krr h VAL 1037CO -0.06 0.35 -0.03 -0.25 0.02 0.00 0.00 177.57 177.60 3krr h TRP 1038N 0.94 -0.08 -0.62 1.57 2.91 -1.06 -1.88 115.95 117.72 3krr h TRP 1038Ca 0.20 0.03 -0.03 0.00 1.13 0.00 0.00 58.89 60.22 3krr h TRP 1038Cb 0.36 0.09 -0.03 0.00 -0.51 0.00 0.00 29.16 29.08 3krr h TRP 1038CO 0.03 -0.10 0.25 0.77 -1.03 0.00 0.00 178.44 178.35 3krr h SER 1039N 0.06 0.82 -0.88 2.65 0.02 -0.93 -1.86 113.55 113.44 3krr h SER 1039Ca 0.18 -0.11 0.03 0.00 -0.84 0.00 0.00 61.79 61.05 3krr h SER 1039Cb 0.27 -0.21 -0.05 0.00 0.14 0.00 0.00 62.40 62.55 3krr h SER 1039CO -0.34 0.74 0.58 0.15 -1.14 0.00 0.00 176.83 176.82 3krr h PHE 1040N 0.89 1.07 -0.99 3.45 3.57 -0.64 -0.95 116.94 123.34 3krr h PHE 1040Ca 0.21 0.03 0.07 0.00 3.53 0.00 0.00 57.97 61.81 3krr h PHE 1040Cb 0.17 -0.36 -0.07 0.00 2.79 0.00 0.00 35.95 38.48 3krr h PHE 1040CO 0.01 0.64 0.63 0.78 -2.23 0.00 0.00 178.31 178.14 3krr h GLY 1041N 1.12 1.51 1.08 2.40 0.00 -0.53 -0.93 103.07 107.73 3krr h GLY 1041Ca 0.34 -0.46 -0.11 0.00 0.00 0.00 0.00 47.33 47.10 3krr h GLY 1041CO -0.09 0.31 -0.08 -2.08 0.00 0.00 0.00 176.54 174.60 3krr h VAL 1042N 1.14 1.27 -0.64 4.60 2.07 -1.02 -1.78 116.25 121.88 3krr h VAL 1042Ca 0.43 -1.23 0.05 0.00 0.82 0.00 0.00 66.70 66.76 3krr h VAL 1042Cb 0.20 0.94 -0.05 0.00 -1.52 0.00 0.00 31.29 30.85 3krr h VAL 1042CO -0.18 0.44 0.37 0.58 0.02 0.00 0.00 177.57 178.80 3krr h VAL 1043N 0.91 1.01 -0.81 2.57 2.07 -0.74 0.79 116.25 122.05 3krr h VAL 1043Ca 0.15 -0.24 -0.04 0.00 0.82 0.00 0.00 66.70 67.38 3krr h VAL 1043Cb 0.65 0.24 -0.04 0.00 -1.52 0.00 0.00 31.29 30.62 3krr h VAL 1043CO 0.04 0.13 0.35 0.25 0.02 0.00 0.00 177.57 178.36 3krr h LEU 1044N 0.71 1.10 -0.11 2.57 5.85 -0.92 -0.75 115.31 123.76 3krr h LEU 1044Ca 0.28 -0.16 0.03 0.00 0.84 0.00 0.00 57.88 58.87 3krr h LEU 1044Cb 0.11 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.83 3krr h LEU 1044CO -0.15 0.96 -0.08 0.22 -0.34 0.00 0.00 178.44 179.05 3krr h TYR 1045N 1.17 -0.20 -0.49 1.25 3.20 -0.85 -2.03 116.97 119.01 3krr h TYR 1045Ca 0.27 0.01 0.09 0.00 3.14 0.00 0.00 58.73 62.25 3krr h TYR 1045Cb 0.18 0.11 -0.07 0.00 1.54 0.00 0.00 36.73 38.49 3krr h TYR 1045CO 0.02 -0.13 0.08 0.93 -1.64 0.00 0.00 178.16 177.41 3krr h GLU 1046N -0.09 0.20 -0.17 1.82 5.08 -0.08 -1.08 114.58 120.25 3krr h GLU 1046Ca 0.07 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 3krr h GLU 1046Cb 0.20 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 3krr h GLU 1046CO -0.17 0.13 0.11 -0.07 -1.00 0.00 0.00 179.01 178.01 3krr h LEU 1047N 0.20 0.20 0.00 1.33 3.38 -0.99 -2.70 115.31 116.74 3krr h LEU 1047Ca 0.25 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.19 3krr h LEU 1047Cb 0.35 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.05 3krr h LEU 1047CO -0.35 0.17 0.00 0.49 0.09 0.00 0.00 178.44 178.85 3krr n PHE 1048N -4.95 0.00 1.34 1.13 3.01 -0.78 -1.46 117.46 115.75 3krr n PHE 1048Ca -0.04 0.00 0.13 0.00 1.01 0.00 0.00 57.45 58.55 3krr n PHE 1048Cb 0.04 -0.44 0.43 0.00 -0.01 0.00 0.00 39.48 39.50 3krr n PHE 1048CO 0.00 0.00 0.00 0.25 1.01 0.00 0.00 176.76 178.02 3krr n THR 1049N -1.44 0.00 -2.76 4.37 -2.24 -0.46 -4.68 114.28 107.07 3krr n THR 1049Ca 0.09 -0.17 -0.17 0.00 -2.27 0.00 0.00 64.05 61.52 3krr n THR 1049Cb 0.30 0.44 -0.00 0.00 -2.10 0.00 0.00 70.33 68.97 3krr n THR 1049CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3krr n TYR 1050N -0.34 -1.56 -3.10 4.78 4.02 -0.53 -1.85 117.16 118.57 3krr n TYR 1050Ca 0.15 0.19 -0.23 0.00 -0.01 0.00 0.00 57.90 58.00 3krr n TYR 1050Cb 0.35 -3.07 0.04 0.00 -0.02 0.00 0.00 39.34 36.65 3krr n TYR 1050CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 176.86 174.96 3krr n ILE 1051N -3.70 -2.16 -2.18 -0.72 2.08 -1.11 -4.41 119.36 107.16 3krr n ILE 1051Ca -0.11 0.00 -0.42 0.00 0.56 0.00 0.00 62.75 62.77 3krr n ILE 1051Cb 0.60 -3.57 -0.03 0.00 -0.75 0.00 0.00 39.64 35.89 3krr n ILE 1051CO 0.00 0.00 0.00 -0.70 0.56 0.00 0.00 176.55 176.41 3krr s GLU 1052N -5.79 4.23 0.22 0.38 2.12 -0.77 -4.89 118.70 114.19 3krr s GLU 1052Ca 0.35 1.98 -0.08 0.00 0.36 0.00 0.00 54.97 57.58 3krr s GLU 1052Cb -0.15 -3.78 0.25 0.00 0.26 0.00 0.00 34.13 30.71 3krr s GLU 1052CO 0.43 -0.72 1.84 -0.22 -0.54 0.00 0.00 175.26 176.05 3krr h LYS 1053N 8.58 0.84 0.00 4.30 3.11 -1.91 -0.74 116.57 130.75 3krr h LYS 1053Ca -0.36 -0.05 0.00 0.00 -2.81 0.00 0.00 60.65 57.43 3krr h LYS 1053Cb 1.16 -0.19 0.00 0.00 -1.00 0.00 0.00 32.23 32.20 3krr h LYS 1053CO 0.94 0.56 0.00 -1.13 -2.81 0.00 0.00 179.45 177.01 3krr n SER 1054N -4.67 0.28 -0.54 4.20 3.41 -1.26 -2.33 113.62 112.70 3krr n SER 1054Ca 0.09 0.58 0.05 0.00 -0.26 0.00 0.00 58.87 59.33 3krr n SER 1054Cb 0.13 -0.63 0.14 0.00 -0.26 0.00 0.00 64.21 63.59 3krr n SER 1054CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3krr n LYS 1055N -1.82 2.85 -1.54 4.33 4.76 -0.31 -4.61 118.16 121.83 3krr n LYS 1055Ca 0.02 -2.08 -0.35 0.00 -2.87 0.00 0.00 58.31 53.04 3krr n LYS 1055Cb 0.17 -1.31 0.08 0.00 -1.84 0.00 0.00 35.03 32.13 3krr n LYS 1055CO 0.00 0.00 0.00 -1.54 -1.37 0.00 0.00 177.40 174.49 3krr s SER 1056N -1.19 4.39 0.25 4.39 1.04 -0.99 -4.72 113.70 116.87 3krr s SER 1056Ca 0.22 2.36 -0.03 0.00 0.48 0.00 0.00 55.95 58.98 3krr s SER 1056Cb 0.13 -2.59 0.44 0.00 0.10 0.00 0.00 66.02 64.11 3krr s SER 1056CO 0.12 -2.13 1.80 -0.65 0.98 0.00 0.00 173.24 173.35 3krr h PRO 1057N -0.08 0.72 -0.56 4.02 0.11 -1.92 -0.74 132.00 133.55 3krr h PRO 1057Ca -0.48 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.58 3krr h PRO 1057Cb 1.30 -0.16 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 3krr h PRO 1057CO 0.51 0.48 0.32 -1.35 -0.21 0.00 0.00 178.00 177.74 3krr h PRO 1058N 0.74 0.78 -0.58 1.05 0.11 -1.91 -1.19 132.00 131.00 3krr h PRO 1058Ca 0.42 -0.09 -0.01 0.00 0.11 0.00 0.00 66.00 66.43 3krr h PRO 1058Cb 0.45 -0.15 -0.03 0.00 0.11 0.00 0.00 31.00 31.38 3krr h PRO 1058CO -0.28 0.59 0.31 0.00 -0.21 0.00 0.00 178.00 178.41 3krr h ALA 1059N 1.15 0.74 -0.14 -0.75 0.00 -1.69 -1.30 119.26 117.26 3krr h ALA 1059Ca 0.20 -0.10 -0.15 0.00 0.00 0.00 0.00 54.91 54.85 3krr h ALA 1059Cb 0.03 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 17.60 3krr h ALA 1059CO -0.03 0.27 -0.50 0.93 0.00 0.00 0.00 179.25 179.91 3krr h GLU 1060N 0.78 0.59 -0.64 0.00 4.39 -1.06 -1.49 114.58 117.15 3krr h GLU 1060Ca 0.20 -0.45 -0.08 0.00 0.34 0.00 0.00 59.36 59.37 3krr h GLU 1060Cb 0.06 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.76 3krr h GLU 1060CO -0.03 1.07 0.07 0.74 -1.16 0.00 0.00 179.01 179.70 3krr h PHE 1061N 0.23 1.16 -0.50 4.33 0.04 -1.23 -1.03 116.94 119.95 3krr h PHE 1061Ca -0.02 -0.17 -0.05 0.00 2.80 0.00 0.00 57.97 60.53 3krr h PHE 1061Cb 1.13 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.95 3krr h PHE 1061CO 0.10 0.99 0.12 0.52 -0.60 0.00 0.00 178.31 179.44 3krr h MET 1062N 1.00 0.75 -0.11 1.51 2.86 -1.21 -0.84 114.93 118.89 3krr h MET 1062Ca 0.19 -0.15 -0.00 0.00 -2.06 0.00 0.00 59.70 57.68 3krr h MET 1062Cb 0.48 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 32.02 3krr h MET 1062CO 0.02 0.68 0.06 -0.09 1.06 0.00 0.00 176.91 178.65 3krr h ARG 1063N 0.73 0.16 -0.51 1.72 2.43 -0.96 0.14 114.38 118.09 3krr h ARG 1063Ca 0.16 -0.02 -0.07 0.00 -0.81 0.00 0.00 59.98 59.24 3krr h ARG 1063Cb 0.27 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.77 3krr h ARG 1063CO -0.00 0.18 0.02 0.52 -1.51 0.00 0.00 179.97 179.18 3krr h MET 1064N 0.09 0.83 0.00 0.20 2.86 -0.74 -2.75 114.93 115.42 3krr h MET 1064Ca 0.04 -0.22 0.00 0.00 -2.06 0.00 0.00 59.70 57.46 3krr h MET 1064Cb 0.07 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 31.63 3krr h MET 1064CO -0.01 0.82 -0.57 -0.84 1.06 0.00 0.00 176.91 177.37 3krr h ILE 1065N 0.78 0.00 0.00 -1.22 3.07 -1.16 -3.50 117.51 115.48 3krr h ILE 1065Ca 0.15 -0.96 0.00 0.00 1.55 0.00 0.00 64.86 65.60 3krr h ILE 1065Cb 0.43 1.67 0.00 0.00 -0.27 0.00 0.00 36.82 38.65 3krr h ILE 1065CO 0.02 0.00 0.00 0.61 -1.05 0.00 0.00 178.15 177.73 3krr n GLY 1066N 1.16 2.49 0.00 0.16 0.00 0.48 -4.80 105.19 104.68 3krr n GLY 1066Ca 0.02 -1.30 0.05 0.00 0.00 0.00 0.00 46.02 44.79 3krr n GLY 1066CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3krr n ASN 1067N 0.00 0.00 0.12 1.61 5.03 -1.08 -2.01 115.26 118.93 3krr n ASN 1067Ca 0.00 0.49 0.13 0.00 0.87 0.00 0.00 54.58 56.06 3krr n ASN 1067Cb 0.00 -0.49 0.45 0.00 -1.02 0.00 0.00 39.78 38.71 3krr n ASN 1067CO 0.00 0.00 0.00 -0.90 -1.83 0.00 0.00 177.26 174.53 3krr n ASP 1068N -1.49 0.75 -4.74 6.41 3.85 -1.26 -4.84 116.55 115.22 3krr n ASP 1068Ca 0.02 0.62 -0.41 0.00 -0.71 0.00 0.00 54.79 54.32 3krr n ASP 1068Cb 0.12 -0.80 -0.04 0.00 -1.35 0.00 0.00 41.12 39.04 3krr n ASP 1068CO 0.00 0.00 0.00 -0.54 -1.01 0.00 0.00 177.20 175.65 3krr s LYS 1069N -3.20 4.67 0.06 0.11 -0.14 -0.85 -5.04 119.74 115.34 3krr s LYS 1069Ca 0.08 1.66 0.02 0.00 -1.36 0.00 0.00 55.97 56.37 3krr s LYS 1069Cb 0.11 -3.27 -0.03 0.00 -1.68 0.00 0.00 37.83 32.96 3krr s LYS 1069CO 0.50 0.21 -0.08 -0.65 -0.76 0.00 0.00 175.35 174.57 3krr s GLN 1070N -0.70 0.62 3.01 1.68 -0.21 -1.26 -4.73 119.66 118.06 3krr s GLN 1070Ca 0.46 -0.89 0.00 0.00 0.02 0.00 0.00 55.36 54.95 3krr s GLN 1070Cb -0.28 -0.34 0.00 0.00 1.00 0.00 0.00 33.01 33.39 3krr s GLN 1070CO 0.35 0.05 0.00 0.41 -2.12 0.00 0.00 175.29 173.98 3krr n GLY 1071N 1.15 2.49 0.33 3.09 0.00 -1.26 -1.89 105.19 109.10 3krr n GLY 1071Ca -0.21 -0.18 0.18 0.00 0.00 0.00 0.00 46.02 45.81 3krr n GLY 1071CO 0.00 0.00 0.00 0.06 0.00 0.00 0.00 173.32 173.38 3krr h GLN 1072N 0.00 0.00 0.00 1.61 3.07 -2.02 -0.17 115.11 117.60 3krr h GLN 1072Ca 0.00 0.00 -0.04 0.00 0.09 0.00 0.00 58.65 58.70 3krr h GLN 1072Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 27.55 3krr h GLN 1072CO 0.00 0.00 -0.20 0.52 0.09 0.00 0.00 178.83 179.24 3krr h MET 1073N 0.00 0.00 -0.36 0.06 2.86 -1.78 -2.52 114.93 113.19 3krr h MET 1073Ca 0.04 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.68 3krr h MET 1073Cb 0.31 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.95 3krr h MET 1073CO -0.00 0.20 0.21 0.82 1.06 0.00 0.00 176.91 179.21 3krr h ILE 1074N 0.00 1.12 -0.42 -1.22 2.04 -1.08 -1.87 117.51 116.09 3krr h ILE 1074Ca -0.00 -0.30 -0.04 0.00 1.00 0.00 0.00 64.86 65.52 3krr h ILE 1074Cb 0.48 0.67 -0.02 0.00 -0.74 0.00 0.00 36.82 37.21 3krr h ILE 1074CO 0.03 0.13 0.11 0.58 0.00 0.00 0.00 178.15 178.99 3krr h VAL 1075N 0.47 1.23 -0.25 1.67 2.07 -1.60 0.09 116.25 119.93 3krr h VAL 1075Ca 0.13 -0.77 0.05 0.00 0.82 0.00 0.00 66.70 66.92 3krr h VAL 1075Cb 0.02 0.93 -0.05 0.00 -1.52 0.00 0.00 31.29 30.68 3krr h VAL 1075CO -0.02 0.27 -0.05 0.15 0.02 0.00 0.00 177.57 177.94 3krr h PHE 1076N 0.54 -0.11 -0.06 1.57 3.57 -1.36 -1.32 116.94 119.78 3krr h PHE 1076Ca 0.13 0.02 -0.16 0.00 3.53 0.00 0.00 57.97 61.49 3krr h PHE 1076Cb 0.30 0.09 -0.01 0.00 2.79 0.00 0.00 35.95 39.12 3krr h PHE 1076CO 0.02 -0.09 -0.68 0.45 -2.23 0.00 0.00 178.31 175.77 3krr h HIS 1077N 0.01 0.35 -0.62 0.41 3.86 -1.23 -2.55 115.15 115.38 3krr h HIS 1077Ca 0.12 -0.15 -0.03 0.00 -1.16 0.00 0.00 60.37 59.15 3krr h HIS 1077Cb 0.18 -0.06 -0.03 0.00 1.06 0.00 0.00 27.41 28.56 3krr h HIS 1077CO -0.24 0.86 0.28 1.25 0.86 0.00 0.00 177.93 180.94 3krr h LEU 1078N 0.18 0.82 -0.18 2.43 5.85 -0.75 -0.32 115.31 123.34 3krr h LEU 1078Ca -0.02 -0.15 0.03 0.00 0.84 0.00 0.00 57.88 58.58 3krr h LEU 1078Cb 1.22 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 42.01 3krr h LEU 1078CO 0.11 0.74 0.02 0.40 -0.34 0.00 0.00 178.44 179.37 3krr h ILE 1079N 0.85 0.90 -0.79 4.05 2.04 -1.11 -0.86 117.51 122.59 3krr h ILE 1079Ca 0.21 -0.03 -0.05 0.00 1.00 0.00 0.00 64.86 65.99 3krr h ILE 1079Cb 0.15 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 36.99 3krr h ILE 1079CO -0.02 0.02 0.30 -0.33 0.00 0.00 0.00 178.15 178.12 3krr h GLU 1080N 0.09 1.19 0.14 2.37 4.39 -1.28 -1.31 114.58 120.17 3krr h GLU 1080Ca 0.08 -0.22 0.00 0.00 0.34 0.00 0.00 59.36 59.56 3krr h GLU 1080Cb 0.09 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 28.54 3krr h GLU 1080CO -0.12 0.97 -0.11 1.25 -1.16 0.00 0.00 179.01 179.84 3krr h LEU 1081N 1.16 -0.28 -0.99 1.33 5.85 -0.83 -2.66 115.31 118.88 3krr h LEU 1081Ca 0.26 0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.95 3krr h LEU 1081Cb 0.23 0.09 -0.02 0.00 0.37 0.00 0.00 40.66 41.33 3krr h LEU 1081CO -0.02 -0.17 0.10 -0.07 -0.34 0.00 0.00 178.44 177.94 3krr h LEU 1082N -0.26 0.78 -1.81 2.25 3.38 -0.96 0.16 115.31 118.85 3krr h LEU 1082Ca -0.00 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 3krr h LEU 1082Cb 0.23 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 3krr h LEU 1082CO -0.01 0.78 0.06 0.50 0.09 0.00 0.00 178.44 179.86 3krr h LYS 1083N 0.79 0.18 -0.66 1.13 3.64 -1.17 -2.16 116.57 118.32 3krr h LYS 1083Ca 0.17 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.53 3krr h LYS 1083Cb 0.34 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.12 3krr h LYS 1083CO 0.00 0.15 0.00 0.09 -2.27 0.00 0.00 179.45 177.42 3krr n ASN 1084N -4.49 4.10 -1.57 4.20 3.02 -0.88 -4.91 115.26 114.74 3krr n ASN 1084Ca -0.01 -2.52 -0.17 0.00 -0.03 0.00 0.00 54.58 51.85 3krr n ASN 1084Cb 0.10 -0.57 -0.04 0.00 -0.61 0.00 0.00 39.78 38.66 3krr n ASN 1084CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 3krr n ASN 1085N 0.61 -4.96 -4.74 6.41 3.02 -0.81 -5.00 115.26 109.79 3krr n ASN 1085Ca 0.20 0.21 -0.41 0.00 -0.03 0.00 0.00 54.58 54.54 3krr n ASN 1085Cb 0.83 -3.99 -0.02 0.00 -0.61 0.00 0.00 39.78 35.99 3krr n ASN 1085CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 3krr s GLY 1086N -2.55 2.34 0.10 7.41 0.00 -0.01 -5.00 107.32 109.62 3krr s GLY 1086Ca 0.00 1.31 -0.11 0.00 0.00 0.00 0.00 44.72 45.92 3krr s GLY 1086CO 0.00 2.26 0.26 0.50 0.00 0.00 0.00 173.10 176.12 3krr s ARG 1087N -0.37 0.92 0.44 2.90 1.81 -1.26 -4.27 118.95 119.12 3krr s ARG 1087Ca 0.59 -0.88 -0.24 0.00 -1.72 0.00 0.00 55.73 53.48 3krr s ARG 1087Cb -0.41 0.38 -0.09 0.00 -0.45 0.00 0.00 34.95 34.38 3krr s ARG 1087CO 0.43 -0.32 1.11 1.28 -0.68 0.00 0.00 175.30 177.12 3krr n LEU 1088N -0.12 3.34 -4.80 2.53 4.77 -1.26 -4.99 117.00 116.47 3krr n LEU 1088Ca -0.15 1.04 -0.30 0.00 -0.03 0.00 0.00 56.01 56.57 3krr n LEU 1088Cb 0.63 -1.42 0.09 0.00 -2.33 0.00 0.00 43.42 40.39 3krr n LEU 1088CO 0.21 -1.18 0.71 -2.16 -1.33 0.00 0.00 177.39 173.64 3krr s PRO 1089N -2.19 2.00 0.14 3.23 0.04 -1.26 -4.99 135.00 131.97 3krr s PRO 1089Ca 0.64 0.60 -0.31 0.00 0.04 0.00 0.00 61.00 61.96 3krr s PRO 1089Cb -0.52 -1.91 -0.10 0.00 0.04 0.00 0.00 34.50 32.00 3krr s PRO 1089CO 0.56 -1.67 1.71 0.50 0.04 0.00 0.00 177.00 178.14 3krr s ARG 1090N -5.17 4.16 0.43 4.56 3.52 -1.26 -4.96 118.95 120.23 3krr s ARG 1090Ca 0.61 2.49 -0.26 0.00 -0.13 0.00 0.00 55.73 58.44 3krr s ARG 1090Cb -0.14 -3.38 -0.09 0.00 -1.56 0.00 0.00 34.95 29.78 3krr s ARG 1090CO 0.54 -0.75 1.42 -2.14 -0.81 0.00 0.00 175.30 173.56 3krr s PRO 1091N 2.01 3.80 0.03 5.12 0.02 -1.26 -4.89 135.00 139.83 3krr s PRO 1091Ca 0.76 2.40 -0.34 0.00 0.02 0.00 0.00 61.00 63.84 3krr s PRO 1091Cb -0.45 -2.72 -0.12 0.00 0.02 0.00 0.00 34.50 31.22 3krr s PRO 1091CO 0.33 -0.72 1.76 -0.25 -0.33 0.00 0.00 177.00 177.79 3krr n ASP 1092N -0.04 3.39 0.00 2.53 8.00 -1.26 -1.66 116.55 127.51 3krr n ASP 1092Ca 0.04 1.01 0.00 0.00 0.71 0.00 0.00 54.79 56.56 3krr n ASP 1092Cb 0.42 -1.41 0.00 0.00 -0.02 0.00 0.00 41.12 40.10 3krr n ASP 1092CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3krr n GLY 1093N 4.01 0.55 3.72 0.44 0.00 -1.26 -4.95 105.19 107.70 3krr n GLY 1093Ca 0.20 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.80 3krr n GLY 1093CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3krr s PRO 1095N 0.67 3.76 0.22 0.00 0.02 -1.26 -4.83 135.00 133.58 3krr s PRO 1095Ca 0.54 2.45 -0.09 0.00 0.02 0.00 0.00 61.00 63.92 3krr s PRO 1095Cb -0.26 -2.71 0.34 0.00 0.02 0.00 0.00 34.50 31.88 3krr s PRO 1095CO 0.30 -0.77 1.68 -0.44 -0.33 0.00 0.00 177.00 177.44 3krr h ASP 1096N 2.45 -0.11 -0.15 2.53 3.32 -1.99 -1.35 116.42 121.12 3krr h ASP 1096Ca -0.51 0.14 -0.00 0.00 0.02 0.00 0.00 57.03 56.68 3krr h ASP 1096Cb 1.26 0.21 -0.01 0.00 0.22 0.00 0.00 39.33 41.02 3krr h ASP 1096CO 0.62 -0.06 0.10 1.05 -1.72 0.00 0.00 179.24 179.23 3krr h GLU 1097N 0.20 0.21 0.18 3.56 9.09 -1.99 0.81 114.58 126.63 3krr h GLU 1097Ca 0.34 -0.01 -0.25 0.00 0.05 0.00 0.00 59.36 59.49 3krr h GLU 1097Cb 0.55 -0.05 0.02 0.00 -1.65 0.00 0.00 28.75 27.63 3krr h GLU 1097CO -0.48 0.15 -1.14 0.82 0.05 0.00 0.00 179.01 178.41 3krr h ILE 1098N 0.22 1.35 -0.91 -1.06 1.08 -1.76 -3.05 117.51 113.38 3krr h ILE 1098Ca 0.06 -2.57 0.04 0.00 -0.39 0.00 0.00 64.86 62.00 3krr h ILE 1098Cb -0.01 3.07 -0.06 0.00 -3.07 0.00 0.00 36.82 36.76 3krr h ILE 1098CO -0.01 0.75 0.59 0.22 -0.69 0.00 0.00 178.15 179.01 3krr h TYR 1099N -0.19 1.10 -0.93 1.37 3.20 -0.79 -1.79 116.97 118.95 3krr h TYR 1099Ca -0.21 0.03 0.03 0.00 3.14 0.00 0.00 58.73 61.72 3krr h TYR 1099Cb 1.84 -0.36 -0.05 0.00 1.54 0.00 0.00 36.73 39.69 3krr h TYR 1099CO 0.16 0.61 0.60 0.52 -1.64 0.00 0.00 178.16 178.42 3krr h MET 1100N 1.12 1.15 -0.29 1.82 2.86 -0.92 -1.54 114.93 119.13 3krr h MET 1100Ca 0.37 -0.07 -0.01 0.00 -2.06 0.00 0.00 59.70 57.94 3krr h MET 1100Cb 0.05 -0.26 -0.01 0.00 0.06 0.00 0.00 31.60 31.44 3krr h MET 1100CO -0.13 0.76 0.15 0.82 1.06 0.00 0.00 176.91 179.57 3krr h ILE 1101N 1.18 1.14 -0.28 -1.22 2.04 -1.24 -1.84 117.51 117.28 3krr h ILE 1101Ca 0.36 -0.37 0.07 0.00 1.00 0.00 0.00 64.86 65.92 3krr h ILE 1101Cb -0.02 0.85 -0.07 0.00 -0.74 0.00 0.00 36.82 36.83 3krr h ILE 1101CO -0.11 0.14 -0.22 0.24 0.00 0.00 0.00 178.15 178.20 3krr h MET 1102N 0.35 -0.19 -0.07 2.37 2.86 -0.89 -1.89 114.93 117.46 3krr h MET 1102Ca 0.10 0.01 -0.07 0.00 -2.06 0.00 0.00 59.70 57.69 3krr h MET 1102Cb 0.08 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.77 3krr h MET 1102CO -0.02 -0.13 -0.27 1.79 1.06 0.00 0.00 176.91 179.35 3krr h THR 1103N -0.20 1.22 -0.34 2.22 1.35 -1.07 -2.42 112.91 113.67 3krr h THR 1103Ca 0.15 -1.05 -0.14 0.00 -0.55 0.00 0.00 66.41 64.82 3krr h THR 1103Cb 0.44 1.47 -0.01 0.00 -1.73 0.00 0.00 68.15 68.31 3krr h THR 1103CO -0.40 0.31 -0.35 -0.33 -0.25 0.00 0.00 175.52 174.49 3krr h GLU 1104N 0.12 0.77 -0.25 4.72 5.08 -0.92 -2.69 114.58 121.40 3krr h GLU 1104Ca 0.02 -0.38 -0.01 0.00 -1.00 0.00 0.00 59.36 57.99 3krr h GLU 1104Cb 0.54 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 3krr h GLU 1104CO 0.04 1.00 0.11 0.00 -1.00 0.00 0.00 179.01 179.16 3krr n TRP 1106N -4.44 2.09 -2.85 0.00 8.01 -0.96 -3.98 117.44 115.32 3krr n TRP 1106Ca 0.01 -2.25 -0.41 0.00 -1.31 0.00 0.00 57.50 53.54 3krr n TRP 1106Cb 0.12 -1.19 -0.04 0.00 -2.01 0.00 0.00 31.31 28.19 3krr n TRP 1106CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 177.69 177.89 3krr s ASN 1107N -0.38 7.31 0.40 -0.99 3.84 -1.17 -4.95 114.94 119.00 3krr s ASN 1107Ca 0.47 1.57 0.06 0.00 0.21 0.00 0.00 52.86 55.18 3krr s ASN 1107Cb 0.36 -2.52 0.83 0.00 -0.55 0.00 0.00 41.25 39.36 3krr s ASN 1107CO -0.09 -0.09 2.05 0.78 -2.79 0.00 0.00 177.10 176.97 3krr h ASN 1108N 6.03 0.51 -3.69 -4.21 2.35 -1.92 -3.40 115.58 111.26 3krr h ASN 1108Ca -0.43 -0.01 -0.56 0.00 -0.55 0.00 0.00 56.30 54.75 3krr h ASN 1108Cb 1.21 -0.13 -0.07 0.00 0.05 0.00 0.00 38.32 39.38 3krr h ASN 1108CO 0.73 0.37 0.91 0.21 -1.65 0.00 0.00 177.43 178.00 3krr s ASN 1109N -6.65 6.65 0.28 5.81 3.84 -1.26 -4.91 114.94 118.70 3krr s ASN 1109Ca -0.09 0.49 -0.01 0.00 0.21 0.00 0.00 52.86 53.46 3krr s ASN 1109Cb 0.17 -2.55 0.46 0.00 -0.55 0.00 0.00 41.25 38.79 3krr s ASN 1109CO 0.74 -1.23 1.89 0.58 -2.79 0.00 0.00 177.10 176.29 3krr h VAL 1110N 6.20 1.07 0.00 -5.21 2.07 -1.99 -1.85 116.25 116.54 3krr h VAL 1110Ca -0.23 -0.38 0.00 0.00 0.82 0.00 0.00 66.70 66.91 3krr h VAL 1110Cb 1.06 -0.15 0.00 0.00 -1.52 0.00 0.00 31.29 30.68 3krr h VAL 1110CO 1.12 0.20 0.00 0.78 0.02 0.00 0.00 177.57 179.69 3krr h ASN 1111N 1.12 0.00 0.41 0.57 2.35 -1.94 -2.94 115.58 115.15 3krr h ASN 1111Ca 0.43 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.18 3krr h ASN 1111Cb 0.20 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.57 3krr h ASN 1111CO -0.17 0.00 -0.43 0.00 -1.65 0.00 0.00 177.43 175.18 3krr n GLN 1112N -2.99 0.27 -2.13 0.81 6.02 -0.70 -4.91 117.38 113.76 3krr n GLN 1112Ca 0.00 -0.16 -0.38 0.00 -0.01 0.00 0.00 57.00 56.45 3krr n GLN 1112Cb 0.26 -1.50 -0.00 0.00 1.02 0.00 0.00 30.24 30.03 3krr n GLN 1112CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3krr s ARG 1113N -2.84 3.73 0.85 -1.09 0.52 -1.11 -4.97 118.95 114.05 3krr s ARG 1113Ca 0.15 1.95 -0.11 0.00 -0.52 0.00 0.00 55.73 57.21 3krr s ARG 1113Cb 0.18 -2.50 0.11 0.00 0.52 0.00 0.00 34.95 33.26 3krr s ARG 1113CO 0.64 -0.62 1.10 -1.25 0.02 0.00 0.00 175.30 175.19 3krr s PRO 1114N -2.57 1.58 0.39 3.54 0.04 -1.26 -5.04 135.00 131.68 3krr s PRO 1114Ca 0.63 1.09 -0.08 0.00 0.04 0.00 0.00 61.00 62.68 3krr s PRO 1114Cb -0.33 -1.83 -0.05 0.00 0.04 0.00 0.00 34.50 32.33 3krr s PRO 1114CO 0.41 -2.09 0.71 -1.54 0.04 0.00 0.00 177.00 174.53 3krr s SER 1115N -3.26 6.44 0.34 6.66 1.04 -1.26 -4.94 113.70 118.71 3krr s SER 1115Ca 0.63 0.96 0.05 0.00 0.48 0.00 0.00 55.95 58.07 3krr s SER 1115Cb -0.19 -2.25 0.62 0.00 0.10 0.00 0.00 66.02 64.31 3krr s SER 1115CO 0.57 -0.38 1.86 -0.26 0.98 0.00 0.00 173.24 176.01 3krr h PHE 1116N 1.12 0.46 -0.20 5.02 0.04 -1.96 -0.28 116.94 121.14 3krr h PHE 1116Ca -0.47 -0.05 0.02 0.00 2.80 0.00 0.00 57.97 60.26 3krr h PHE 1116Cb 1.19 -0.13 -0.02 0.00 2.20 0.00 0.00 35.95 39.19 3krr h PHE 1116CO 0.59 0.51 0.07 -0.09 -0.60 0.00 0.00 178.31 178.79 3krr h ARG 1117N 0.42 0.16 -0.23 1.51 2.43 -1.94 -1.48 114.38 115.24 3krr h ARG 1117Ca 0.09 -0.01 -0.14 0.00 -0.81 0.00 0.00 59.98 59.11 3krr h ARG 1117Cb 0.39 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.89 3krr h ARG 1117CO 0.02 0.11 -0.43 -0.44 -1.51 0.00 0.00 179.97 177.71 3krr h ASP 1118N 0.16 0.62 -0.41 -3.80 3.32 -1.87 -2.53 116.42 111.91 3krr h ASP 1118Ca 0.09 -0.29 0.03 0.00 0.02 0.00 0.00 57.03 56.88 3krr h ASP 1118Cb 0.06 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.40 3krr h ASP 1118CO -0.09 0.97 0.21 -0.07 -1.72 0.00 0.00 179.24 178.54 3krr h LEU 1119N 0.47 0.31 -0.77 1.55 3.38 -0.93 -0.45 115.31 118.88 3krr h LEU 1119Ca 0.03 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.02 3krr h LEU 1119Cb 0.95 -0.04 -0.04 0.00 0.09 0.00 0.00 40.66 41.62 3krr h LEU 1119CO 0.08 0.22 0.48 0.00 0.09 0.00 0.00 178.44 179.32 3krr h ALA 1120N 1.21 0.97 -0.01 1.53 0.00 -1.17 0.22 119.26 122.02 3krr h ALA 1120Ca 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3krr h ALA 1120Cb 0.07 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3krr h ALA 1120CO -0.12 0.42 -0.01 -0.07 0.00 0.00 0.00 179.25 179.47 3krr h LEU 1121N 1.04 -0.04 -0.34 0.00 3.38 -1.24 -1.44 115.31 116.67 3krr h LEU 1121Ca 0.28 0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.23 3krr h LEU 1121Cb -0.08 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.68 3krr h LEU 1121CO -0.06 -0.02 0.10 0.03 0.09 0.00 0.00 178.44 178.58 3krr h ARG 1122N -0.02 0.53 -0.67 1.13 3.08 -0.73 -0.85 114.38 116.85 3krr h ARG 1122Ca 0.01 -0.12 -0.04 0.00 0.07 0.00 0.00 59.98 59.90 3krr h ARG 1122Cb 0.04 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 29.98 3krr h ARG 1122CO -0.02 0.57 0.25 0.28 -1.07 0.00 0.00 179.97 179.97 3krr h VAL 1123N 0.39 1.25 -0.19 2.04 2.07 -0.96 -1.31 116.25 119.54 3krr h VAL 1123Ca 0.11 -0.80 -0.09 0.00 0.82 0.00 0.00 66.70 66.74 3krr h VAL 1123Cb 0.27 0.51 -0.01 0.00 -1.52 0.00 0.00 31.29 30.53 3krr h VAL 1123CO -0.00 0.31 -0.28 0.44 0.02 0.00 0.00 177.57 178.06 3krr h ASP 1124N 0.96 0.36 -0.49 0.57 3.32 -1.06 -1.07 116.42 119.01 3krr h ASP 1124Ca 0.22 -0.12 -0.05 0.00 0.02 0.00 0.00 57.03 57.10 3krr h ASP 1124Cb 0.24 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 3krr h ASP 1124CO -0.01 0.63 0.11 -0.61 -1.72 0.00 0.00 179.24 177.64 3krr h GLN 1125N 0.31 0.79 -0.55 3.56 5.75 -0.78 -1.45 115.11 122.75 3krr h GLN 1125Ca 0.05 -0.19 -0.02 0.00 -0.15 0.00 0.00 58.65 58.33 3krr h GLN 1125Cb 0.66 -0.10 -0.03 0.00 1.07 0.00 0.00 27.48 29.08 3krr h GLN 1125CO 0.05 0.77 0.27 0.82 -2.65 0.00 0.00 178.83 178.09 3krr h ILE 1126N 0.67 1.20 -0.76 2.39 2.04 -0.95 0.41 117.51 122.51 3krr h ILE 1126Ca 0.15 -0.54 0.04 0.00 1.00 0.00 0.00 64.86 65.51 3krr h ILE 1126Cb 0.34 0.55 -0.05 0.00 -0.74 0.00 0.00 36.82 36.92 3krr h ILE 1126CO 0.00 0.22 0.47 0.03 0.00 0.00 0.00 178.15 178.87 3krr h ARG 1127N 0.74 0.87 -0.25 2.37 3.08 -1.12 -0.19 114.38 119.88 3krr h ARG 1127Ca 0.19 -0.05 -0.02 0.00 0.07 0.00 0.00 59.98 60.17 3krr h ARG 1127Cb 0.10 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 29.94 3krr h ARG 1127CO -0.03 0.57 0.08 0.22 -1.07 0.00 0.00 179.97 179.74 3krr h ASP 1128N 0.89 0.36 -0.97 7.04 1.82 -0.79 0.19 116.42 124.97 3krr h ASP 1128Ca 0.32 -0.20 0.05 0.00 -0.39 0.00 0.00 57.03 56.80 3krr h ASP 1128Cb 0.09 -0.09 -0.06 0.00 0.68 0.00 0.00 39.33 39.95 3krr h ASP 1128CO -0.14 0.47 0.63 0.78 -1.61 0.00 0.00 179.24 179.36 3krr h ASN 1129N 0.23 1.02 0.34 2.28 2.35 -0.56 -2.25 115.58 119.00 3krr h ASN 1129Ca 0.08 -0.00 -0.20 0.00 -0.55 0.00 0.00 56.30 55.63 3krr h ASN 1129Cb 0.24 -0.22 -0.00 0.00 0.05 0.00 0.00 38.32 38.38 3krr h ASN 1129CO -0.00 0.68 -0.81 0.24 -1.65 0.00 0.00 177.43 175.89 3krr h MET 1130N 1.18 0.36 -0.01 0.81 2.86 -0.82 -3.51 114.93 115.80 3krr h MET 1130Ca 0.40 -0.34 0.00 0.00 -2.06 0.00 0.00 59.70 57.70 3krr h MET 1130Cb 0.07 0.08 0.00 0.00 0.06 0.00 0.00 31.60 31.82 3krr h MET 1130CO -0.14 1.00 0.00 0.00 1.06 0.00 0.00 176.91 178.82