#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjk h VAL 2 N 0.00 1.03 -2.08 3.17 3.04 -2.10 -3.41 116.25 115.90 2kjk h VAL 2 Ca 0.00 -0.32 -0.59 0.00 -1.01 0.00 0.00 66.70 64.78 2kjk h VAL 2 Cb 0.00 1.17 -0.00 0.00 -2.01 0.00 0.00 31.29 30.45 2kjk h VAL 2 CO 0.00 0.09 1.47 -0.54 -1.01 0.00 0.00 177.57 177.58 2kjk s LYS 3 N -4.82 3.14 0.53 4.17 1.02 -1.26 -4.93 119.74 117.60 2kjk s LYS 3 Ca -0.04 1.94 -0.21 0.00 0.02 0.00 0.00 55.97 57.67 2kjk s LYS 3 Cb 0.16 -4.35 -0.05 0.00 -0.52 0.00 0.00 37.83 33.07 2kjk s LYS 3 CO 0.67 -2.09 1.27 0.54 -0.92 0.00 0.00 175.35 174.82 2kjk s VAL 4 N 8.17 2.50 0.02 3.17 0.11 -1.26 -4.89 120.40 128.23 2kjk s VAL 4 Ca 0.98 0.36 0.00 0.00 -2.93 0.00 0.00 61.98 60.39 2kjk s VAL 4 Cb -0.31 -3.18 0.00 0.00 -1.53 0.00 0.00 36.38 31.36 2kjk s VAL 4 CO 0.35 -0.02 0.00 0.41 -3.33 0.00 0.00 175.10 172.51 2kjk n THR 5 N -1.00 0.00 -2.10 5.04 -1.04 -1.26 -5.12 114.28 108.80 2kjk n THR 5 Ca 0.10 0.00 -0.38 0.00 -2.04 0.00 0.00 64.05 61.73 2kjk n THR 5 Cb 0.47 -0.19 0.00 0.00 -1.82 0.00 0.00 70.33 68.79 2kjk n THR 5 CO 0.00 0.00 0.00 -0.72 -0.64 0.00 0.00 175.07 173.71 2kjk s TYR 6 N -2.00 2.75 0.00 -1.42 -0.85 -1.26 -4.92 117.35 109.65 2kjk s TYR 6 Ca 0.00 1.47 0.00 0.00 -0.52 0.00 0.00 57.07 58.02 2kjk s TYR 6 Cb 0.00 -3.55 0.00 0.00 0.38 0.00 0.00 41.96 38.79 2kjk s TYR 6 CO 0.00 -1.95 0.00 -0.25 -1.52 0.00 0.00 175.55 171.83 2kjk n ASP 7 N -0.40 1.05 0.00 -0.18 8.00 -1.26 -5.13 116.55 118.64 2kjk n ASP 7 Ca 0.07 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.57 2kjk n ASP 7 Cb 0.46 0.07 0.00 0.00 -0.02 0.00 0.00 41.12 41.63 2kjk n ASP 7 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kjk n GLY 8 N 1.37 1.09 2.85 0.44 0.00 -1.26 -4.63 105.19 105.05 2kjk n GLY 8 Ca 0.00 -0.49 -0.20 0.00 0.00 0.00 0.00 46.02 45.33 2kjk n GLY 8 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2kjk s VAL 9 N 0.00 0.44 -0.17 1.61 1.01 -1.26 -4.41 120.40 117.62 2kjk s VAL 9 Ca 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 61.98 61.87 2kjk s VAL 9 Cb 0.00 -0.50 -0.04 0.00 0.00 0.00 0.00 36.38 35.83 2kjk s VAL 9 CO 0.00 0.22 0.09 -0.31 0.00 0.00 0.00 175.10 175.10 2kjk s TYR 10 N 1.16 3.36 0.08 5.22 2.02 -1.26 -2.42 117.35 125.51 2kjk s TYR 10 Ca -0.07 0.25 -0.30 0.00 -0.37 0.00 0.00 57.07 56.58 2kjk s TYR 10 Cb -0.14 -2.05 -0.05 0.00 -0.40 0.00 0.00 41.96 39.31 2kjk s TYR 10 CO -0.01 0.34 1.08 0.08 -1.57 0.00 0.00 175.55 175.46 2kjk s VAL 11 N -0.00 4.28 -0.09 0.71 1.01 -1.18 -2.31 120.40 122.81 2kjk s VAL 11 Ca 0.08 1.74 -0.24 0.00 0.00 0.00 0.00 61.98 63.56 2kjk s VAL 11 Cb -0.12 -4.12 -0.21 0.00 0.00 0.00 0.00 36.38 31.94 2kjk s VAL 11 CO 0.00 0.20 0.85 0.25 0.00 0.00 0.00 175.10 176.40 2kjk h LEU 12 N 6.20 -0.04 -7.23 3.92 6.46 -0.78 0.04 115.31 123.89 2kjk h LEU 12 Ca -0.42 -0.67 -0.07 0.00 -0.12 0.00 0.00 57.88 56.60 2kjk h LEU 12 Cb 1.21 0.01 -0.17 0.00 -0.73 0.00 0.00 40.66 40.98 2kjk h LEU 12 CO 0.76 0.71 0.01 -0.94 -0.62 0.00 0.00 178.44 178.36 2kjk s SER 13 N -5.89 -0.43 -0.14 1.25 1.04 -1.25 -4.60 113.70 103.68 2kjk s SER 13 Ca -0.16 0.26 -0.03 0.00 0.48 0.00 0.00 55.95 56.50 2kjk s SER 13 Cb -0.01 0.47 0.05 0.00 0.10 0.00 0.00 66.02 66.63 2kjk s SER 13 CO 0.59 -0.65 0.04 -0.69 0.98 0.00 0.00 173.24 173.51 2kjk s VAL 14 N -2.02 0.25 0.84 5.02 1.01 -1.26 -3.51 120.40 120.73 2kjk s VAL 14 Ca -0.08 -0.16 -0.11 0.00 0.00 0.00 0.00 61.98 61.63 2kjk s VAL 14 Cb -0.01 -0.68 0.10 0.00 0.00 0.00 0.00 36.38 35.78 2kjk s VAL 14 CO 0.02 -0.06 1.09 -0.54 0.00 0.00 0.00 175.10 175.61 2kjk s LYS 15 N 2.00 1.70 -0.74 2.72 1.02 -1.26 -4.85 119.74 120.33 2kjk s LYS 15 Ca 0.02 0.88 -0.02 0.00 0.02 0.00 0.00 55.97 56.87 2kjk s LYS 15 Cb -0.15 -1.86 0.35 0.00 -0.52 0.00 0.00 37.83 35.66 2kjk s LYS 15 CO -0.07 -1.95 2.09 0.39 -0.92 0.00 0.00 175.35 174.89 2kjk n GLU 16 N -3.69 2.66 -1.89 1.68 4.71 -1.26 -4.24 120.64 118.62 2kjk n GLU 16 Ca 0.07 -3.27 -0.04 0.00 -0.01 0.00 0.00 57.16 53.91 2kjk n GLU 16 Cb 0.55 -2.24 0.03 0.00 -1.01 0.00 0.00 31.44 28.77 2kjk n GLU 16 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 2kjk n ASP 17 N -0.51 -1.03 -3.99 1.62 8.00 -1.26 -5.03 116.55 114.35 2kjk n ASP 17 Ca 0.56 -2.10 -0.08 0.00 0.71 0.00 0.00 54.79 53.87 2kjk n ASP 17 Cb 0.41 0.43 -0.09 0.00 -0.02 0.00 0.00 41.12 41.84 2kjk n ASP 17 CO 0.00 0.00 0.00 0.68 -0.39 0.00 0.00 177.20 177.49 2kjk s VAL 18 N -0.10 0.17 0.38 2.53 -7.23 -1.26 -5.03 120.40 109.86 2kjk s VAL 18 Ca 0.07 -1.38 0.19 0.00 -1.81 0.00 0.00 61.98 59.04 2kjk s VAL 18 Cb 0.24 -1.17 0.38 0.00 0.56 0.00 0.00 36.38 36.39 2kjk s VAL 18 CO -0.07 -0.76 1.69 -0.65 -0.31 0.00 0.00 175.10 175.00 2kjk h PRO 19 N 3.37 0.31 0.00 4.82 0.11 -1.97 0.64 132.00 139.28 2kjk h PRO 19 Ca -0.33 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.76 2kjk h PRO 19 Cb 1.17 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.21 2kjk h PRO 19 CO 0.57 0.20 0.00 0.00 -0.21 0.00 0.00 178.00 178.56 2kjk h ALA 20 N 1.71 1.00 -2.80 -0.75 0.00 -1.94 -3.42 119.26 113.06 2kjk h ALA 20 Ca 0.70 0.00 -0.51 0.00 0.00 0.00 0.00 54.91 55.10 2kjk h ALA 20 Cb 1.79 0.00 0.02 0.00 0.00 0.00 0.00 17.79 19.60 2kjk h ALA 20 CO -0.46 0.00 0.51 0.00 0.00 0.00 0.00 179.25 179.31 2kjk s ALA 21 N -3.53 3.43 0.00 0.00 0.00 0.22 -0.73 121.76 121.14 2kjk s ALA 21 Ca -0.00 0.96 0.00 0.00 0.00 0.00 0.00 51.96 52.92 2kjk s ALA 21 Cb 0.08 -3.36 0.00 0.00 0.00 0.00 0.00 23.12 19.84 2kjk s ALA 21 CO 0.31 -0.26 0.00 0.41 0.00 0.00 0.00 175.76 176.22 2kjk n GLY 22 N 1.24 2.95 0.80 0.00 0.00 -1.26 -4.69 105.19 104.24 2kjk n GLY 22 Ca -0.00 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.95 2kjk n GLY 22 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2kjk n ILE 23 N -2.00 0.45 -4.33 -0.61 5.41 -1.19 -5.03 119.36 112.06 2kjk n ILE 23 Ca 0.00 -0.06 -0.34 0.00 1.00 0.00 0.00 62.75 63.35 2kjk n ILE 23 Cb 0.00 -1.61 -0.11 0.00 -0.71 0.00 0.00 39.64 37.22 2kjk n ILE 23 CO 0.00 0.00 0.00 -0.76 0.00 0.00 0.00 176.55 175.79 2kjk s LEU 24 N -6.44 3.47 -0.12 1.39 1.43 0.09 -4.98 118.68 113.52 2kjk s LEU 24 Ca -0.09 0.02 -0.01 0.00 -1.03 0.00 0.00 54.13 53.01 2kjk s LEU 24 Cb 0.03 -1.82 -0.02 0.00 0.03 0.00 0.00 46.19 44.41 2kjk s LEU 24 CO 0.12 0.26 -0.07 -1.00 0.23 0.00 0.00 176.35 175.89 2kjk s HIS 25 N -0.18 2.94 0.21 0.29 3.76 -1.26 -4.61 115.29 116.44 2kjk s HIS 25 Ca 0.05 -0.30 -0.31 0.00 -0.15 0.00 0.00 55.06 54.35 2kjk s HIS 25 Cb -0.13 -1.86 -0.15 0.00 1.11 0.00 0.00 32.58 31.55 2kjk s HIS 25 CO 0.02 0.02 1.02 0.00 -0.85 0.00 0.00 174.74 174.94 2kjk n ALA 26 N 3.17 -0.94 -0.17 -1.40 0.00 -1.26 -1.71 120.51 118.20 2kjk n ALA 26 Ca -0.18 0.44 0.00 0.00 0.00 0.00 0.00 53.44 53.70 2kjk n ALA 26 Cb 0.53 -1.96 0.00 0.00 0.00 0.00 0.00 19.45 18.02 2kjk n ALA 26 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kjk n GLY 27 N 1.70 0.67 3.68 0.00 0.00 -0.00 -4.97 105.19 106.27 2kjk n GLY 27 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 2kjk n GLY 27 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2kjk s ASP 28 N -2.84 6.62 -0.06 1.61 -4.77 -0.70 -4.55 116.67 111.99 2kjk s ASP 28 Ca 0.00 2.43 -0.22 0.00 -3.30 0.00 0.00 52.55 51.46 2kjk s ASP 28 Cb 0.00 -2.55 -0.04 0.00 -1.09 0.00 0.00 42.92 39.23 2kjk s ASP 28 CO 0.00 -0.90 0.63 -0.22 0.70 0.00 0.00 175.17 175.38 2kjk s LEU 29 N 3.03 4.34 -0.16 2.11 2.96 -1.16 -3.13 118.68 126.67 2kjk s LEU 29 Ca 0.74 1.12 -0.22 0.00 -0.22 0.00 0.00 54.13 55.55 2kjk s LEU 29 Cb -0.38 -2.97 -0.03 0.00 0.50 0.00 0.00 46.19 43.31 2kjk s LEU 29 CO 0.32 -0.03 0.67 -0.63 -1.32 0.00 0.00 176.35 175.36 2kjk s ILE 30 N 0.46 5.01 -0.19 6.68 -1.09 -1.02 -2.02 121.20 129.04 2kjk s ILE 30 Ca 0.33 1.30 0.06 0.00 -2.23 0.00 0.00 60.65 60.12 2kjk s ILE 30 Cb -0.17 -3.99 -0.22 0.00 -1.58 0.00 0.00 42.46 36.50 2kjk s ILE 30 CO 0.16 0.14 0.06 0.35 -1.23 0.00 0.00 174.94 174.43 2kjk n THR 31 N 4.42 1.53 -3.67 2.92 -2.24 0.20 -4.21 114.28 113.24 2kjk n THR 31 Ca -0.01 -0.69 -0.15 0.00 -2.27 0.00 0.00 64.05 60.93 2kjk n THR 31 Cb 0.50 -1.19 -0.08 0.00 -2.10 0.00 0.00 70.33 67.47 2kjk n THR 31 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2kjk s GLU 32 N -2.53 0.80 -0.10 -0.78 2.12 -1.15 -4.90 118.70 112.16 2kjk s GLU 32 Ca -0.23 0.01 -0.09 0.00 0.36 0.00 0.00 54.97 55.03 2kjk s GLU 32 Cb 0.08 0.37 0.03 0.00 0.26 0.00 0.00 34.13 34.86 2kjk s GLU 32 CO 0.72 -0.23 0.26 -1.50 -0.54 0.00 0.00 175.26 173.97 2kjk s ILE 33 N -1.20 -0.00 -0.83 -3.70 -1.16 -1.04 -1.72 121.20 111.54 2kjk s ILE 33 Ca -0.12 0.00 0.00 0.00 -0.51 0.00 0.00 60.65 60.02 2kjk s ILE 33 Cb -0.03 -0.37 0.00 0.00 0.61 0.00 0.00 42.46 42.67 2kjk s ILE 33 CO 0.06 0.00 0.00 -0.67 -2.81 0.00 0.00 174.94 171.52 2kjk n ASP 34 N 2.98 -2.31 0.00 4.50 2.03 -1.13 0.99 116.55 123.60 2kjk n ASP 34 Ca -0.13 0.22 0.00 0.00 0.52 0.00 0.00 54.79 55.40 2kjk n ASP 34 Cb 0.58 -2.28 0.00 0.00 -0.72 0.00 0.00 41.12 38.70 2kjk n ASP 34 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kjk n GLY 35 N -0.26 2.56 3.91 0.27 0.00 -1.26 -5.01 105.19 105.39 2kjk n GLY 35 Ca -0.09 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.66 2kjk n GLY 35 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2kjk s GLN 36 N -0.02 3.56 0.00 1.61 -0.21 0.28 -5.09 119.66 119.79 2kjk s GLN 36 Ca 0.00 0.18 0.00 0.00 0.02 0.00 0.00 55.36 55.56 2kjk s GLN 36 Cb 0.00 -2.40 0.00 0.00 1.00 0.00 0.00 33.01 31.61 2kjk s GLN 36 CO 0.00 -0.15 0.00 -1.13 -2.12 0.00 0.00 175.29 171.89 2kjk n SER 37 N -2.11 0.00 -1.72 5.90 3.41 -1.26 -2.51 113.62 115.33 2kjk n SER 37 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2kjk n SER 37 Cb 0.55 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.50 2kjk n SER 37 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 2kjk n PHE 38 N 0.00 -4.65 -3.62 7.33 3.72 -1.26 -4.76 117.46 114.23 2kjk n PHE 38 Ca 0.00 2.48 -0.28 0.00 -0.05 0.00 0.00 57.45 59.59 2kjk n PHE 38 Cb 0.00 -3.65 -0.12 0.00 -0.94 0.00 0.00 39.48 34.77 2kjk n PHE 38 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 2kjk s LYS 39 N -3.54 1.27 0.00 -1.08 -0.14 -1.26 -4.91 119.74 110.08 2kjk s LYS 39 Ca 0.00 -2.17 0.00 0.00 -1.36 0.00 0.00 55.97 52.44 2kjk s LYS 39 Cb 0.00 -2.11 0.00 0.00 -1.68 0.00 0.00 37.83 34.04 2kjk s LYS 39 CO 0.00 -1.26 0.00 -1.13 -0.76 0.00 0.00 175.35 172.20 2kjk n SER 40 N 3.14 0.00 -0.04 2.83 3.41 -1.26 -4.85 113.62 116.84 2kjk n SER 40 Ca 0.17 0.00 -0.12 0.00 -0.26 0.00 0.00 58.87 58.66 2kjk n SER 40 Cb 0.39 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 64.24 2kjk n SER 40 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 2kjk h SER 41 N 0.00 -0.02 -0.86 4.04 4.64 -1.85 -3.02 113.55 116.48 2kjk h SER 41 Ca 0.00 -0.73 0.15 0.00 -0.47 0.00 0.00 61.79 60.74 2kjk h SER 41 Cb 0.00 0.01 -0.09 0.00 -0.31 0.00 0.00 62.40 62.00 2kjk h SER 41 CO 0.00 0.79 0.45 1.56 -0.87 0.00 0.00 176.83 178.76 2kjk h GLN 42 N -0.91 0.62 -0.08 4.77 4.20 -1.94 0.76 115.11 122.52 2kjk h GLN 42 Ca -0.00 -0.04 -0.07 0.00 0.06 0.00 0.00 58.65 58.60 2kjk h GLN 42 Cb 0.75 -0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.38 2kjk h GLN 42 CO 0.00 0.41 -0.29 0.93 -0.67 0.00 0.00 178.83 179.21 2kjk h GLU 43 N 0.64 0.14 -0.01 1.46 5.08 -1.97 -1.99 114.58 117.92 2kjk h GLU 43 Ca 0.47 -0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.76 2kjk h GLU 43 Cb 0.67 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.91 2kjk h GLU 43 CO -0.36 0.43 -0.09 0.35 -1.00 0.00 0.00 179.01 178.34 2kjk h PHE 44 N 0.13 0.11 -0.66 4.33 3.57 0.09 -3.07 116.94 121.43 2kjk h PHE 44 Ca 0.02 -0.05 0.12 0.00 3.53 0.00 0.00 57.97 61.58 2kjk h PHE 44 Cb 0.58 -0.02 -0.04 0.00 2.79 0.00 0.00 35.95 39.27 2kjk h PHE 44 CO 0.01 0.76 0.45 0.82 -2.23 0.00 0.00 178.31 178.12 2kjk h ILE 45 N -0.57 0.86 -0.63 1.41 5.03 0.36 -0.13 117.51 123.84 2kjk h ILE 45 Ca -0.01 -0.14 -0.06 0.00 -0.12 0.00 0.00 64.86 64.52 2kjk h ILE 45 Cb 0.78 0.40 -0.03 0.00 -3.03 0.00 0.00 36.82 34.94 2kjk h ILE 45 CO 0.02 0.08 0.14 0.44 -0.68 0.00 0.00 178.15 178.14 2kjk h ASP 46 N 0.42 0.94 0.13 1.72 3.32 -1.33 0.29 116.42 121.91 2kjk h ASP 46 Ca 0.31 -0.19 -0.01 0.00 0.02 0.00 0.00 57.03 57.16 2kjk h ASP 46 Cb 0.66 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 39.96 2kjk h ASP 46 CO -0.09 0.92 -0.06 0.22 -1.72 0.00 0.00 179.24 178.50 2kjk h TYR 47 N 0.94 -0.17 -0.29 4.55 3.20 -0.93 -2.27 116.97 122.01 2kjk h TYR 47 Ca 0.20 -0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.99 2kjk h TYR 47 Cb 0.36 0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.68 2kjk h TYR 47 CO 0.02 0.20 -0.10 -0.84 -1.64 0.00 0.00 178.16 175.80 2kjk h ILE 48 N -0.56 1.29 0.00 1.81 3.07 -1.51 -2.01 117.51 119.60 2kjk h ILE 48 Ca -0.02 -1.15 0.00 0.00 1.55 0.00 0.00 64.86 65.24 2kjk h ILE 48 Cb 0.44 1.43 0.00 0.00 -0.27 0.00 0.00 36.82 38.42 2kjk h ILE 48 CO 0.03 0.37 0.00 -0.74 -1.05 0.00 0.00 178.15 176.76 2kjk h HIS 49 N 0.34 0.00 -0.01 0.16 2.76 -1.01 -2.08 115.15 115.30 2kjk h HIS 49 Ca 0.07 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.24 2kjk h HIS 49 Cb 0.59 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.55 2kjk h HIS 49 CO 0.05 0.00 -0.32 -1.13 -1.30 0.00 0.00 177.93 175.24 2kjk n SER 50 N -2.60 1.77 -4.76 3.26 3.41 -0.85 -4.76 113.62 109.08 2kjk n SER 50 Ca -0.00 -1.38 -0.39 0.00 -0.26 0.00 0.00 58.87 56.83 2kjk n SER 50 Cb 0.15 0.42 -0.06 0.00 -0.26 0.00 0.00 64.21 64.47 2kjk n SER 50 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 2kjk s LYS 51 N -1.92 4.37 0.63 4.33 2.47 -0.78 -5.05 119.74 123.79 2kjk s LYS 51 Ca 0.15 0.85 -0.16 0.00 -1.56 0.00 0.00 55.97 55.24 2kjk s LYS 51 Cb 0.14 -3.33 -0.01 0.00 -1.46 0.00 0.00 37.83 33.16 2kjk s LYS 51 CO 0.41 0.39 1.13 0.15 0.16 0.00 0.00 175.35 177.58 2kjk s LYS 52 N -0.31 2.89 0.37 4.03 1.02 -1.26 -4.58 119.74 121.91 2kjk s LYS 52 Ca 0.33 1.49 -0.27 0.00 0.02 0.00 0.00 55.97 57.53 2kjk s LYS 52 Cb -0.19 -1.95 -0.10 0.00 -0.52 0.00 0.00 37.83 35.07 2kjk s LYS 52 CO 0.19 -1.19 1.35 0.08 -0.92 0.00 0.00 175.35 174.86 2kjk s VAL 53 N -2.15 2.50 0.00 3.17 1.01 -1.26 -2.79 120.40 120.88 2kjk s VAL 53 Ca 0.69 0.48 0.00 0.00 0.00 0.00 0.00 61.98 63.15 2kjk s VAL 53 Cb -0.22 -3.30 0.00 0.00 0.00 0.00 0.00 36.38 32.86 2kjk s VAL 53 CO 0.38 0.10 0.00 0.61 0.00 0.00 0.00 175.10 176.19 2kjk n GLY 54 N 0.67 3.06 3.56 4.51 0.00 -0.80 -4.94 105.19 111.24 2kjk n GLY 54 Ca 0.02 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.67 2kjk n GLY 54 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kjk n ASP 55 N 0.19 -0.08 -4.59 1.61 -0.08 -1.12 -4.47 116.55 108.01 2kjk n ASP 55 Ca 0.00 0.69 -0.35 0.00 -1.51 0.00 0.00 54.79 53.63 2kjk n ASP 55 Cb 0.00 -1.32 -0.11 0.00 2.34 0.00 0.00 41.12 42.03 2kjk n ASP 55 CO 0.00 0.00 0.00 -0.89 0.12 0.00 0.00 177.20 176.43 2kjk s THR 56 N -1.74 4.57 0.43 5.18 2.01 -1.26 -2.43 115.64 122.40 2kjk s THR 56 Ca 0.72 -0.11 0.06 0.00 0.31 0.00 0.00 61.69 62.67 2kjk s THR 56 Cb -0.38 -3.06 -0.06 0.00 0.01 0.00 0.00 72.50 69.02 2kjk s THR 56 CO 0.52 0.45 0.08 0.68 -0.69 0.00 0.00 174.62 175.66 2kjk s VAL 57 N 0.53 1.96 -0.20 3.82 -7.23 -1.26 -5.06 120.40 112.96 2kjk s VAL 57 Ca 0.02 -1.88 0.01 0.00 -1.81 0.00 0.00 61.98 58.32 2kjk s VAL 57 Cb -0.13 -2.84 0.05 0.00 0.56 0.00 0.00 36.38 34.02 2kjk s VAL 57 CO 0.01 0.00 -0.08 -0.75 -0.31 0.00 0.00 175.10 173.97 2kjk s LYS 58 N -3.82 1.85 -0.04 4.82 2.20 -1.26 -4.10 119.74 119.38 2kjk s LYS 58 Ca 0.33 -0.81 -0.08 0.00 -0.36 0.00 0.00 55.97 55.04 2kjk s LYS 58 Cb 0.06 -2.37 -0.05 0.00 -1.51 0.00 0.00 37.83 33.96 2kjk s LYS 58 CO 0.17 -0.46 0.25 -1.50 -0.36 0.00 0.00 175.35 173.45 2kjk s ILE 59 N 1.44 5.32 -0.17 5.43 1.10 -1.24 -2.86 121.20 130.23 2kjk s ILE 59 Ca -0.02 0.33 -0.02 0.00 -0.51 0.00 0.00 60.65 60.43 2kjk s ILE 59 Cb -0.16 -3.54 0.05 0.00 0.15 0.00 0.00 42.46 38.96 2kjk s ILE 59 CO -0.08 0.51 0.02 -0.75 -2.11 0.00 0.00 174.94 172.53 2kjk s LYS 60 N -1.34 0.73 0.09 3.50 2.47 -0.70 -3.80 119.74 120.68 2kjk s LYS 60 Ca 0.22 -0.35 -0.06 0.00 -1.56 0.00 0.00 55.97 54.22 2kjk s LYS 60 Cb -0.13 -1.91 -0.01 0.00 -1.46 0.00 0.00 37.83 34.31 2kjk s LYS 60 CO 0.11 -0.56 0.13 1.52 0.16 0.00 0.00 175.35 176.71 2kjk s TYR 61 N 1.85 0.32 -0.02 4.03 -0.85 -1.24 0.62 117.35 122.07 2kjk s TYR 61 Ca 0.00 -0.77 0.02 0.00 -0.52 0.00 0.00 57.07 55.80 2kjk s TYR 61 Cb -0.16 -0.17 0.00 0.00 0.38 0.00 0.00 41.96 42.01 2kjk s TYR 61 CO -0.07 -0.52 -0.06 0.15 -1.52 0.00 0.00 175.55 173.53 2kjk s LYS 62 N -3.90 0.62 -0.09 -3.49 1.02 -0.86 -3.25 119.74 109.80 2kjk s LYS 62 Ca 0.08 -0.20 0.01 0.00 0.02 0.00 0.00 55.97 55.89 2kjk s LYS 62 Cb 0.06 -0.61 0.02 0.00 -0.52 0.00 0.00 37.83 36.77 2kjk s LYS 62 CO -0.09 0.08 -0.11 -1.58 -0.92 0.00 0.00 175.35 172.73 2kjk s HIS 63 N 0.16 1.54 0.00 3.18 2.46 -1.19 -3.01 115.29 118.44 2kjk s HIS 63 Ca -0.02 -0.66 0.00 0.00 0.47 0.00 0.00 55.06 54.85 2kjk s HIS 63 Cb -0.06 -1.17 0.00 0.00 -0.13 0.00 0.00 32.58 31.22 2kjk s HIS 63 CO -0.00 -0.38 0.00 0.41 -2.47 0.00 0.00 174.74 172.30 2kjk n GLY 64 N 4.20 3.33 0.01 1.59 0.00 -1.26 -2.64 105.19 110.42 2kjk n GLY 64 Ca -0.19 0.14 0.03 0.00 0.00 0.00 0.00 46.02 45.99 2kjk n GLY 64 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2kjk n ASN 65 N 9.77 3.37 -4.65 1.61 3.02 -1.26 -4.99 115.26 122.12 2kjk n ASN 65 Ca 0.00 0.00 -0.40 0.00 -0.03 0.00 0.00 54.58 54.15 2kjk n ASN 65 Cb 0.00 1.22 -0.07 0.00 -0.61 0.00 0.00 39.78 40.33 2kjk n ASN 65 CO 0.00 0.00 0.00 -1.59 -2.62 0.00 0.00 177.26 173.05 2kjk s LYS 66 N -2.44 4.18 -0.05 3.52 -2.85 -1.08 -5.06 119.74 115.95 2kjk s LYS 66 Ca -0.03 0.47 -0.16 0.00 -1.00 0.00 0.00 55.97 55.26 2kjk s LYS 66 Cb 0.04 -3.58 -0.05 0.00 -2.06 0.00 0.00 37.83 32.18 2kjk s LYS 66 CO 0.29 -0.21 0.42 -0.80 0.10 0.00 0.00 175.35 175.16 2kjk s ASN 67 N 1.22 6.75 0.01 0.03 0.01 -1.26 -3.17 114.94 118.52 2kjk s ASN 67 Ca 0.25 0.89 0.01 0.00 -0.71 0.00 0.00 52.86 53.30 2kjk s ASN 67 Cb -0.16 -2.26 -0.01 0.00 0.41 0.00 0.00 41.25 39.24 2kjk s ASN 67 CO 0.10 0.20 -0.03 -1.61 -1.51 0.00 0.00 177.10 174.24 2kjk s GLU 68 N -0.40 0.28 -0.01 -0.60 2.02 -1.20 -5.03 118.70 113.75 2kjk s GLU 68 Ca 0.24 -0.23 -0.01 0.00 0.02 0.00 0.00 54.97 54.99 2kjk s GLU 68 Cb -0.16 -0.20 0.01 0.00 0.10 0.00 0.00 34.13 33.87 2kjk s GLU 68 CO 0.12 0.05 0.03 -1.83 0.02 0.00 0.00 175.26 173.65 2kjk s GLU 69 N -0.38 0.02 -0.05 1.61 -1.05 -1.26 -3.68 118.70 113.91 2kjk s GLU 69 Ca -0.02 0.07 -0.16 0.00 -0.15 0.00 0.00 54.97 54.70 2kjk s GLU 69 Cb -0.03 -0.03 0.03 0.00 -0.44 0.00 0.00 34.13 33.66 2kjk s GLU 69 CO -0.00 -0.03 0.38 0.00 0.95 0.00 0.00 175.26 176.55 2kjk s ALA 70 N 0.20 -0.95 -0.14 -0.84 0.00 -1.25 -5.04 121.76 113.74 2kjk s ALA 70 Ca -0.02 0.64 -0.19 0.00 0.00 0.00 0.00 51.96 52.40 2kjk s ALA 70 Cb -0.02 -0.12 -0.04 0.00 0.00 0.00 0.00 23.12 22.94 2kjk s ALA 70 CO -0.01 -0.25 0.53 -1.54 0.00 0.00 0.00 175.76 174.49 2kjk s SER 71 N -0.92 6.69 -0.06 0.00 1.04 -1.26 -3.59 113.70 115.59 2kjk s SER 71 Ca -0.10 0.82 0.02 0.00 0.48 0.00 0.00 55.95 57.17 2kjk s SER 71 Cb -0.04 -2.31 0.02 0.00 0.10 0.00 0.00 66.02 63.79 2kjk s SER 71 CO 0.04 -0.08 -0.10 -0.63 0.98 0.00 0.00 173.24 173.45 2kjk s ILE 72 N 1.03 0.95 0.27 -1.02 1.09 -1.26 -5.01 121.20 117.25 2kjk s ILE 72 Ca 0.27 -0.36 -0.26 0.00 -1.10 0.00 0.00 60.65 59.20 2kjk s ILE 72 Cb -0.16 -0.90 -0.09 0.00 -1.06 0.00 0.00 42.46 40.25 2kjk s ILE 72 CO 0.11 0.32 0.89 -1.59 -0.10 0.00 0.00 174.94 174.57 2kjk s LYS 73 N 0.82 4.59 0.51 2.79 -2.85 -1.26 -4.04 119.74 120.30 2kjk s LYS 73 Ca -0.12 1.27 -0.23 0.00 -1.00 0.00 0.00 55.97 55.89 2kjk s LYS 73 Cb -0.15 -2.97 -0.06 0.00 -2.06 0.00 0.00 37.83 32.59 2kjk s LYS 73 CO 0.02 0.39 1.37 -0.51 0.10 0.00 0.00 175.35 176.71 2kjk s LEU 74 N -1.74 3.95 0.08 2.77 2.01 -1.02 -4.84 118.68 119.89 2kjk s LEU 74 Ca 0.45 2.79 0.03 0.00 0.01 0.00 0.00 54.13 57.40 2kjk s LEU 74 Cb -0.20 -4.15 -0.03 0.00 0.01 0.00 0.00 46.19 41.81 2kjk s LEU 74 CO 0.25 -1.39 -0.08 0.42 1.01 0.00 0.00 176.35 176.56 2kjk s THR 75 N -1.28 0.74 -0.18 5.49 -4.23 -1.16 -1.91 115.64 113.10 2kjk s THR 75 Ca 0.67 -1.56 -0.29 0.00 -1.18 0.00 0.00 61.69 59.33 2kjk s THR 75 Cb -0.41 -1.23 0.00 0.00 1.34 0.00 0.00 72.50 72.21 2kjk s THR 75 CO 0.50 -0.60 1.03 0.00 -0.54 0.00 0.00 174.62 175.01 2kjk s ALA 76 N -2.48 3.57 -0.06 3.99 0.00 -1.26 -1.54 121.76 123.99 2kjk s ALA 76 Ca 0.03 0.27 0.02 0.00 0.00 0.00 0.00 51.96 52.27 2kjk s ALA 76 Cb -0.03 -3.50 -0.03 0.00 0.00 0.00 0.00 23.12 19.56 2kjk s ALA 76 CO -0.01 -0.87 0.07 0.44 0.00 0.00 0.00 175.76 175.39 2kjk n ILE 77 N 5.00 0.00 -4.78 0.00 -0.00 -1.25 -4.99 119.36 113.33 2kjk n ILE 77 Ca 0.11 -0.28 -0.30 0.00 -0.00 0.00 0.00 62.75 62.28 2kjk n ILE 77 Cb 0.47 0.77 -0.14 0.00 -0.00 0.00 0.00 39.64 40.74 2kjk n ILE 77 CO 0.00 0.00 0.00 -1.81 -0.00 0.00 0.00 176.55 174.74 2kjk s ASP 78 N -1.63 3.20 0.58 7.28 1.01 -1.26 -5.02 116.67 120.83 2kjk s ASP 78 Ca 0.00 -0.63 0.32 0.00 0.71 0.00 0.00 52.55 52.95 2kjk s ASP 78 Cb 0.01 -0.27 1.39 0.00 1.01 0.00 0.00 42.92 45.06 2kjk s ASP 78 CO 0.09 0.24 1.72 0.07 0.21 0.00 0.00 175.17 177.49 2kjk h LYS 79 N 4.57 0.00 0.00 8.23 2.10 -1.99 1.10 116.57 130.58 2kjk h LYS 79 Ca -0.48 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.17 2kjk h LYS 79 Cb 1.15 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.48 2kjk h LYS 79 CO 0.42 0.00 -0.11 1.57 -2.00 0.00 0.00 179.45 179.34 2kjk h LYS 80 N 0.00 0.00 -1.87 0.07 2.10 -2.02 -3.48 116.57 111.38 2kjk h LYS 80 Ca 0.42 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.07 2kjk h LYS 80 Cb 2.03 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.36 2kjk h LYS 80 CO -0.00 0.00 0.00 0.41 -2.00 0.00 0.00 179.45 177.86 2kjk n GLY 81 N 1.25 0.47 3.65 0.07 0.00 0.38 -5.03 105.19 105.98 2kjk n GLY 81 Ca 0.05 -0.43 -0.43 0.00 0.00 0.00 0.00 46.02 45.21 2kjk n GLY 81 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2kjk s THR 82 N -2.82 4.71 -0.18 2.61 2.01 -1.26 -4.93 115.64 115.79 2kjk s THR 82 Ca 0.00 1.83 -0.35 0.00 0.31 0.00 0.00 61.69 63.47 2kjk s THR 82 Cb 0.00 -4.26 -0.12 0.00 0.01 0.00 0.00 72.50 68.12 2kjk s THR 82 CO 0.00 -0.19 1.91 -2.65 -0.69 0.00 0.00 174.62 173.00 2kjk n PRO 83 N 6.30 1.79 -3.35 4.92 -0.02 -1.26 -3.97 135.00 139.41 2kjk n PRO 83 Ca 0.10 0.64 0.00 0.00 -2.02 0.00 0.00 63.50 62.21 2kjk n PRO 83 Cb 0.47 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.43 2kjk n PRO 83 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2kjk n GLY 84 N 4.70 -1.50 3.70 -1.23 0.00 -0.59 -4.28 105.19 105.99 2kjk n GLY 84 Ca 0.26 -1.03 -0.26 0.00 0.00 0.00 0.00 46.02 44.99 2kjk n GLY 84 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2kjk s ILE 85 N -2.53 2.10 -0.39 -0.61 -0.00 -1.26 -3.00 121.20 115.51 2kjk s ILE 85 Ca 0.00 -1.82 -0.02 0.00 -0.00 0.00 0.00 60.65 58.81 2kjk s ILE 85 Cb 0.00 -2.92 0.20 0.00 -0.00 0.00 0.00 42.46 39.74 2kjk s ILE 85 CO 0.00 0.00 2.22 0.61 -0.00 0.00 0.00 174.94 177.77 2kjk n GLY 86 N -1.15 4.35 3.85 6.27 0.00 -1.26 -4.92 105.19 112.33 2kjk n GLY 86 Ca -0.04 -1.43 -0.26 0.00 0.00 0.00 0.00 46.02 44.29 2kjk n GLY 86 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2kjk s ILE 87 N -2.55 1.81 -0.05 -0.61 -4.36 -1.26 -4.56 121.20 109.62 2kjk s ILE 87 Ca 0.42 -1.58 0.02 0.00 -0.26 0.00 0.00 60.65 59.24 2kjk s ILE 87 Cb 0.31 -2.39 0.02 0.00 1.25 0.00 0.00 42.46 41.64 2kjk s ILE 87 CO -0.07 0.00 -0.07 -0.89 0.24 0.00 0.00 174.94 174.15 2kjk s THR 88 N -2.72 0.75 -0.04 8.37 2.01 -1.23 -5.04 115.64 117.74 2kjk s THR 88 Ca 0.33 -0.26 -0.01 0.00 0.31 0.00 0.00 61.69 62.06 2kjk s THR 88 Cb -0.01 -0.73 -0.04 0.00 0.01 0.00 0.00 72.50 71.74 2kjk s THR 88 CO 0.20 0.27 0.07 -0.76 -0.69 0.00 0.00 174.62 173.70 2kjk s LEU 89 N 0.78 3.86 0.56 4.42 1.43 -1.26 -0.01 118.68 128.45 2kjk s LEU 89 Ca -0.13 0.17 0.08 0.00 -1.03 0.00 0.00 54.13 53.23 2kjk s LEU 89 Cb -0.15 -2.13 0.07 0.00 0.03 0.00 0.00 46.19 44.01 2kjk s LEU 89 CO 0.02 0.31 0.63 0.68 0.23 0.00 0.00 176.35 178.22 2kjk s VAL 90 N -1.10 1.98 0.00 -1.59 -7.23 -0.98 -4.61 120.40 106.87 2kjk s VAL 90 Ca 0.20 -1.19 0.00 0.00 -1.81 0.00 0.00 61.98 59.17 2kjk s VAL 90 Cb -0.12 -2.18 0.00 0.00 0.56 0.00 0.00 36.38 34.65 2kjk s VAL 90 CO 0.10 0.00 0.00 -0.67 -0.31 0.00 0.00 175.10 174.22 2kjk n ASP 91 N -2.04 0.00 -3.73 4.85 -0.08 -1.26 -4.58 116.55 109.71 2kjk n ASP 91 Ca 0.09 0.00 -0.26 0.00 -1.51 0.00 0.00 54.79 53.11 2kjk n ASP 91 Cb 0.63 0.00 0.21 0.00 2.34 0.00 0.00 41.12 44.30 2kjk n ASP 91 CO 0.00 0.00 0.00 -0.90 0.12 0.00 0.00 177.20 176.42 2kjk n ASP 92 N 0.41 -3.10 -0.17 1.67 5.68 -1.26 -4.90 116.55 114.87 2kjk n ASP 92 Ca 0.00 -0.46 -0.11 0.00 -0.50 0.00 0.00 54.79 53.72 2kjk n ASP 92 Cb 0.00 -0.93 0.00 0.00 -1.14 0.00 0.00 41.12 39.05 2kjk n ASP 92 CO 0.00 0.00 0.00 -0.07 -1.33 0.00 0.00 177.20 175.80 2kjk h LEU 93 N -2.87 1.00 -8.57 -2.12 3.38 -1.97 -3.40 115.31 100.76 2kjk h LEU 93 Ca -0.40 -0.36 -0.49 0.00 0.09 0.00 0.00 57.88 56.72 2kjk h LEU 93 Cb 1.12 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.58 2kjk h LEU 93 CO 0.27 1.14 1.46 -1.61 0.09 0.00 0.00 178.44 179.78 2kjk s GLU 94 N -4.80 2.48 0.20 1.13 2.02 -1.26 -4.78 118.70 113.70 2kjk s GLU 94 Ca -0.12 0.99 0.23 0.00 0.02 0.00 0.00 54.97 56.10 2kjk s GLU 94 Cb 0.12 -4.45 0.11 0.00 0.10 0.00 0.00 34.13 30.01 2kjk s GLU 94 CO 0.86 -2.87 1.15 1.12 0.02 0.00 0.00 175.26 175.54 2kjk h HIS 95 N 16.59 0.00 -4.02 1.61 2.07 -1.98 -3.47 115.15 125.95 2kjk h HIS 95 Ca -0.26 0.00 -0.51 0.00 -2.85 0.00 0.00 60.37 56.75 2kjk h HIS 95 Cb 1.20 0.00 0.07 0.00 2.57 0.00 0.00 27.41 31.26 2kjk h HIS 95 CO 1.00 0.00 0.49 -3.38 -3.07 0.00 0.00 177.93 172.97 2kjk s HIS 96 N -3.30 2.76 0.00 6.12 -3.43 -1.26 -4.91 115.29 111.26 2kjk s HIS 96 Ca 0.02 1.52 0.00 0.00 -0.80 0.00 0.00 55.06 55.80 2kjk s HIS 96 Cb 0.10 -3.41 0.00 0.00 -1.43 0.00 0.00 32.58 27.84 2kjk s HIS 96 CO 0.76 -1.69 0.00 1.58 -2.00 0.00 0.00 174.74 173.40 2kjk n HIS 97 N -0.73 0.00 -2.88 0.38 -0.00 -1.26 -5.09 115.22 105.64 2kjk n HIS 97 Ca 0.09 0.00 -0.01 0.00 0.46 0.00 0.00 57.72 58.26 2kjk n HIS 97 Cb 0.48 0.14 0.00 0.00 -0.12 0.00 0.00 29.99 30.50 2kjk n HIS 97 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kjk n HIS 98 N 0.00 -2.79 -1.18 1.57 -0.00 -1.26 -4.79 115.22 106.76 2kjk n HIS 98 Ca 0.00 1.23 0.14 0.00 -0.00 0.00 0.00 57.72 59.09 2kjk n HIS 98 Cb 0.47 -3.10 -0.03 0.00 -0.00 0.00 0.00 29.99 27.33 2kjk n HIS 98 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2kjk n HIS 99 N 0.82 -3.13 0.17 1.57 8.25 -1.26 -5.33 115.22 116.32 2kjk n HIS 99 Ca 0.00 1.24 0.01 0.00 -0.26 0.00 0.00 57.72 58.72 2kjk n HIS 99 Cb 0.18 -2.30 0.08 0.00 1.12 0.00 0.00 29.99 29.08 2kjk n HIS 99 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56