#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 1.15 0.00 3.17 3.04 -2.00 -1.55 116.25 120.06 2kjk h VAL 2 Ca 0.00 -0.60 0.00 0.00 -1.01 0.00 0.00 66.70 65.09 2kjk h VAL 2 Cb 0.00 0.99 0.00 0.00 -2.01 0.00 0.00 31.29 30.27 2kjk h VAL 2 CO 0.00 0.20 0.00 0.29 -1.01 0.00 0.00 177.57 177.05 2kjk n LYS 3 N -4.34 0.02 -4.16 4.17 5.02 -1.26 -4.66 118.16 112.95 2kjk n LYS 3 Ca 0.00 0.41 -0.11 0.00 -2.02 0.00 0.00 58.31 56.59 2kjk n LYS 3 Cb 0.21 -1.54 -0.10 0.00 -0.02 0.00 0.00 35.03 33.57 2kjk n LYS 3 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2kjk s VAL 4 N -3.05 0.71 0.94 -0.18 -7.23 -0.58 -5.17 120.40 105.85 2kjk s VAL 4 Ca 0.03 -1.77 -0.14 0.00 -1.81 0.00 0.00 61.98 58.29 2kjk s VAL 4 Cb 0.04 -1.48 0.21 0.00 0.56 0.00 0.00 36.38 35.71 2kjk s VAL 4 CO 0.13 -0.76 1.29 0.28 -0.31 0.00 0.00 175.10 175.73 2kjk s THR 5 N -3.13 2.01 -0.03 5.32 -1.32 -1.26 -4.90 115.64 112.32 2kjk s THR 5 Ca 0.08 -0.11 -0.30 0.00 -1.21 0.00 0.00 61.69 60.15 2kjk s THR 5 Cb 0.02 -2.89 -0.06 0.00 -1.51 0.00 0.00 72.50 68.06 2kjk s THR 5 CO -0.03 0.00 1.58 -0.47 -2.21 0.00 0.00 174.62 173.49 2kjk s TYR 6 N -3.81 2.29 -0.42 9.09 6.14 -1.26 -4.90 117.35 124.48 2kjk s TYR 6 Ca 0.75 0.39 -0.01 0.00 0.64 0.00 0.00 57.07 58.84 2kjk s TYR 6 Cb -0.03 -3.85 0.20 0.00 0.42 0.00 0.00 41.96 38.71 2kjk s TYR 6 CO 0.52 -3.43 0.95 -0.40 0.64 0.00 0.00 175.55 173.82 2kjk n ASP 7 N 6.48 -2.31 0.00 4.32 5.75 -1.26 -5.16 116.55 124.37 2kjk n ASP 7 Ca 0.16 -1.79 0.00 0.00 -0.01 0.00 0.00 54.79 53.15 2kjk n ASP 7 Cb 0.43 1.17 0.00 0.00 -1.03 0.00 0.00 41.12 41.68 2kjk n ASP 7 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2kjk n GLY 8 N 2.72 -1.21 3.40 6.12 0.00 -1.26 -4.85 105.19 110.12 2kjk n GLY 8 Ca 0.14 -1.49 -0.34 0.00 0.00 0.00 0.00 46.02 44.34 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 -2.15 3.45 0.18 1.61 1.01 -1.04 -4.85 120.40 118.61 2kjk s VAL 9 Ca 0.00 -0.50 -0.19 0.00 0.00 0.00 0.00 61.98 61.28 2kjk s VAL 9 Cb 0.00 -2.50 -0.08 0.00 0.00 0.00 0.00 36.38 33.80 2kjk s VAL 9 CO 0.00 0.49 0.68 -0.31 0.00 0.00 0.00 175.10 175.95 2kjk s TYR 10 N 0.64 3.70 -0.14 5.22 1.51 -1.26 -2.90 117.35 124.12 2kjk s TYR 10 Ca -0.04 1.34 -0.03 0.00 -1.01 0.00 0.00 57.07 57.33 2kjk s TYR 10 Cb -0.15 -2.57 -0.03 0.00 -0.11 0.00 0.00 41.96 39.10 2kjk s TYR 10 CO 0.03 0.41 -0.02 0.08 -1.11 0.00 0.00 175.55 174.94 2kjk s VAL 11 N -1.40 4.10 -0.06 0.71 1.01 -1.25 -3.43 120.40 120.07 2kjk s VAL 11 Ca 0.39 -0.30 -0.20 0.00 0.00 0.00 0.00 61.98 61.87 2kjk s VAL 11 Cb -0.18 -2.78 -0.30 0.00 0.00 0.00 0.00 36.38 33.12 2kjk s VAL 11 CO 0.21 0.52 0.80 0.25 0.00 0.00 0.00 175.10 176.88 2kjk h LEU 12 N 6.24 0.44 -7.17 3.92 7.12 -1.61 -2.99 115.31 121.27 2kjk h LEU 12 Ca -0.38 -0.92 0.10 0.00 0.13 0.00 0.00 57.88 56.82 2kjk h LEU 12 Cb 1.19 -0.14 -0.13 0.00 -0.53 0.00 0.00 40.66 41.04 2kjk h LEU 12 CO 0.61 1.45 0.44 -0.94 -0.13 0.00 0.00 178.44 179.88 2kjk s SER 13 N -6.99 -0.35 -0.04 1.25 1.04 -1.26 -4.87 113.70 102.48 2kjk s SER 13 Ca -0.15 -0.10 0.07 0.00 0.48 0.00 0.00 55.95 56.24 2kjk s SER 13 Cb 0.02 0.45 -0.01 0.00 0.10 0.00 0.00 66.02 66.57 2kjk s SER 13 CO 0.81 -0.75 -0.25 -0.69 0.98 0.00 0.00 173.24 173.34 2kjk s VAL 14 N -3.27 2.01 0.00 5.02 1.01 -1.26 -3.79 120.40 120.12 2kjk s VAL 14 Ca 0.06 -1.06 0.00 0.00 0.00 0.00 0.00 61.98 60.98 2kjk s VAL 14 Cb -0.01 -1.68 0.00 0.00 0.00 0.00 0.00 36.38 34.68 2kjk s VAL 14 CO -0.07 0.56 0.00 0.29 0.00 0.00 0.00 175.10 175.89 2kjk n LYS 15 N 2.71 0.00 0.00 2.72 4.76 -1.21 -5.05 118.16 122.09 2kjk n LYS 15 Ca -0.17 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.27 2kjk n LYS 15 Cb 0.52 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.71 2kjk n LYS 15 CO 0.00 0.00 0.00 -1.91 -1.37 0.00 0.00 177.40 174.12 2kjk n GLU 16 N 0.00 0.00 -1.55 1.97 2.13 -1.26 -4.98 120.64 116.96 2kjk n GLU 16 Ca 0.00 0.00 -0.28 0.00 0.66 0.00 0.00 57.16 57.54 2kjk n GLU 16 Cb 0.00 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 31.65 2kjk n GLU 16 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 2kjk n ASP 17 N -2.37 6.67 -4.35 4.31 5.75 -1.26 -4.53 116.55 120.78 2kjk n ASP 17 Ca 0.00 -3.15 -0.21 0.00 -0.01 0.00 0.00 54.79 51.42 2kjk n ASP 17 Cb 0.00 -1.27 -0.11 0.00 -1.03 0.00 0.00 41.12 38.72 2kjk n ASP 17 CO 0.00 0.00 0.00 0.68 -0.11 0.00 0.00 177.20 177.77 2kjk s VAL 18 N -1.87 1.85 -0.43 2.12 -7.23 -1.26 -5.02 120.40 108.56 2kjk s VAL 18 Ca 0.59 -2.03 0.13 0.00 -1.81 0.00 0.00 61.98 58.87 2kjk s VAL 18 Cb 0.35 -1.93 0.13 0.00 0.56 0.00 0.00 36.38 35.49 2kjk s VAL 18 CO -0.19 -0.39 1.39 -0.81 -0.31 0.00 0.00 175.10 174.80 2kjk n PRO 19 N 0.06 0.09 0.08 4.82 -0.04 -1.26 -0.96 135.00 137.79 2kjk n PRO 19 Ca -0.11 0.58 -0.02 0.00 -0.04 0.00 0.00 63.50 63.90 2kjk n PRO 19 Cb 0.58 -1.83 -0.06 0.00 -0.04 0.00 0.00 33.50 32.16 2kjk n PRO 19 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kjk h ALA 20 N 1.89 0.55 -2.53 0.55 0.00 -1.93 -3.43 119.26 114.35 2kjk h ALA 20 Ca 0.00 -0.76 -0.53 0.00 0.00 0.00 0.00 54.91 53.62 2kjk h ALA 20 Cb 0.07 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 17.85 2kjk h ALA 20 CO 0.00 0.98 0.63 0.00 0.00 0.00 0.00 179.25 180.86 2kjk s ALA 21 N -2.83 3.48 0.00 0.00 0.00 -0.14 -1.23 121.76 121.04 2kjk s ALA 21 Ca 0.01 0.97 0.00 0.00 0.00 0.00 0.00 51.96 52.94 2kjk s ALA 21 Cb 0.09 -3.48 0.00 0.00 0.00 0.00 0.00 23.12 19.73 2kjk s ALA 21 CO 0.79 -0.50 0.00 0.41 0.00 0.00 0.00 175.76 176.46 2kjk n GLY 22 N 3.23 1.85 0.80 0.00 0.00 -1.26 -4.83 105.19 104.97 2kjk n GLY 22 Ca 0.10 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.05 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 0.58 -3.97 -0.61 5.41 -1.08 -5.06 119.36 112.63 2kjk n ILE 23 Ca 0.00 0.01 -0.31 0.00 1.00 0.00 0.00 62.75 63.45 2kjk n ILE 23 Cb 0.00 -1.63 -0.05 0.00 -0.71 0.00 0.00 39.64 37.25 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 -6.55 4.16 0.04 1.39 1.43 -0.37 -5.12 118.68 113.65 2kjk s LEU 24 Ca -0.09 0.17 -0.02 0.00 -1.03 0.00 0.00 54.13 53.17 2kjk s LEU 24 Cb 0.03 -2.77 -0.02 0.00 0.03 0.00 0.00 46.19 43.46 2kjk s LEU 24 CO 0.11 0.18 0.01 -1.38 0.23 0.00 0.00 176.35 175.50 2kjk s HIS 25 N -1.45 0.33 0.26 0.29 -3.43 -1.26 -4.69 115.29 105.34 2kjk s HIS 25 Ca 0.32 -0.71 -0.31 0.00 -0.80 0.00 0.00 55.06 53.57 2kjk s HIS 25 Cb -0.13 -0.25 -0.13 0.00 -1.43 0.00 0.00 32.58 30.65 2kjk s HIS 25 CO 0.25 -0.31 1.51 0.00 -2.00 0.00 0.00 174.74 174.20 2kjk n ALA 26 N 0.84 1.80 -0.08 -1.38 0.00 -1.26 -1.91 120.51 118.52 2kjk n ALA 26 Ca -0.19 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.65 2kjk n ALA 26 Cb 0.58 -2.37 0.00 0.00 0.00 0.00 0.00 19.45 17.66 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 2.31 0.50 3.71 0.00 0.00 -1.13 -5.00 105.19 105.59 2kjk n GLY 27 Ca 0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 2kjk n GLY 27 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kjk s ASP 28 N -2.70 7.27 -0.28 1.61 -1.08 -0.80 -4.84 116.67 115.84 2kjk s ASP 28 Ca 0.00 1.80 -0.11 0.00 -0.52 0.00 0.00 52.55 53.71 2kjk s ASP 28 Cb 0.00 -2.57 -0.05 0.00 -1.46 0.00 0.00 42.92 38.84 2kjk s ASP 28 CO 0.00 -0.33 0.19 -0.76 0.52 0.00 0.00 175.17 174.79 2kjk s LEU 29 N 0.99 4.02 -0.02 -1.34 1.43 -1.26 -3.85 118.68 118.66 2kjk s LEU 29 Ca 0.54 -0.00 -0.16 0.00 -1.03 0.00 0.00 54.13 53.48 2kjk s LEU 29 Cb -0.24 -2.13 -0.05 0.00 0.03 0.00 0.00 46.19 43.80 2kjk s LEU 29 CO 0.29 -0.05 0.45 -0.63 0.23 0.00 0.00 176.35 176.63 2kjk s ILE 30 N 1.76 5.02 -0.24 -0.59 1.01 -1.14 -2.39 121.20 124.63 2kjk s ILE 30 Ca 0.07 0.92 -0.04 0.00 0.00 0.00 0.00 60.65 61.61 2kjk s ILE 30 Cb -0.16 -3.77 -0.13 0.00 0.01 0.00 0.00 42.46 38.41 2kjk s ILE 30 CO 0.11 0.51 -0.25 0.35 0.00 0.00 0.00 174.94 175.67 2kjk n THR 31 N 2.26 1.32 -3.73 2.92 -2.24 -0.37 -2.48 114.28 111.96 2kjk n THR 31 Ca -0.12 -0.44 -0.10 0.00 -2.27 0.00 0.00 64.05 61.12 2kjk n THR 31 Cb 0.52 -1.52 -0.05 0.00 -2.10 0.00 0.00 70.33 67.19 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 -2.45 1.23 -0.10 -0.78 2.12 -0.93 -4.49 118.70 113.30 2kjk s GLU 32 Ca -0.32 -0.86 -0.13 0.00 0.36 0.00 0.00 54.97 54.03 2kjk s GLU 32 Cb 0.10 0.48 0.03 0.00 0.26 0.00 0.00 34.13 35.00 2kjk s GLU 32 CO 0.49 -0.50 0.34 -1.50 -0.54 0.00 0.00 175.26 173.55 2kjk s ILE 33 N -3.86 0.01 -1.14 -3.70 2.07 -0.94 0.34 121.20 113.99 2kjk s ILE 33 Ca 0.08 -0.12 0.00 0.00 -1.41 0.00 0.00 60.65 59.20 2kjk s ILE 33 Cb 0.01 -0.52 0.00 0.00 0.13 0.00 0.00 42.46 42.08 2kjk s ILE 33 CO -0.06 -0.07 0.00 -0.67 -1.91 0.00 0.00 174.94 172.24 2kjk n ASP 34 N 2.48 -2.82 -0.24 4.50 2.03 0.19 0.25 116.55 122.95 2kjk n ASP 34 Ca -0.15 0.26 -0.03 0.00 0.52 0.00 0.00 54.79 55.39 2kjk n ASP 34 Cb 0.57 -2.73 -0.01 0.00 -0.72 0.00 0.00 41.12 38.23 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 -0.20 0.62 3.49 0.27 0.00 -1.26 -4.99 105.19 103.12 2kjk n GLY 35 Ca -0.11 -0.90 -0.10 0.00 0.00 0.00 0.00 46.02 44.92 2kjk n GLY 35 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2kjk s GLN 36 N -2.20 1.43 0.00 1.61 -2.07 0.14 -5.10 119.66 113.46 2kjk s GLN 36 Ca 0.00 -1.27 0.00 0.00 -1.82 0.00 0.00 55.36 52.27 2kjk s GLN 36 Cb 0.00 0.43 0.00 0.00 -1.09 0.00 0.00 33.01 32.35 2kjk s GLN 36 CO 0.00 -0.57 0.00 0.43 -1.32 0.00 0.00 175.29 173.83 2kjk n SER 37 N -0.34 -1.85 -1.96 12.60 7.64 -1.26 -2.21 113.62 126.25 2kjk n SER 37 Ca -0.02 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.86 2kjk n SER 37 Cb 0.63 -0.92 0.00 0.00 -1.01 0.00 0.00 64.21 62.90 2kjk n SER 37 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 2kjk n PHE 38 N 0.23 0.00 0.48 1.43 3.72 -1.26 -4.41 117.46 117.65 2kjk n PHE 38 Ca 0.00 0.00 -0.20 0.00 -0.05 0.00 0.00 57.45 57.20 2kjk n PHE 38 Cb 0.00 0.00 -0.10 0.00 -0.94 0.00 0.00 39.48 38.44 2kjk n PHE 38 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 2kjk h LYS 39 N 0.00 -1.20 -2.18 -1.08 3.64 -1.94 -3.44 116.57 110.37 2kjk h LYS 39 Ca 0.00 0.08 -0.31 0.00 -1.27 0.00 0.00 60.65 59.15 2kjk h LYS 39 Cb 0.00 0.27 -0.00 0.00 -0.41 0.00 0.00 32.23 32.09 2kjk h LYS 39 CO 0.00 -0.80 0.32 0.45 -2.27 0.00 0.00 179.45 177.15 2kjk n SER 40 N -5.63 0.39 -0.02 4.20 2.88 -1.26 -4.71 113.62 109.47 2kjk n SER 40 Ca -0.16 0.38 -0.11 0.00 -1.33 0.00 0.00 58.87 57.65 2kjk n SER 40 Cb 0.50 -0.32 -0.05 0.00 -0.75 0.00 0.00 64.21 63.58 2kjk n SER 40 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 2kjk h SER 41 N 2.25 0.15 -0.98 -3.46 4.64 -1.91 -2.41 113.55 111.82 2kjk h SER 41 Ca -0.12 -0.10 0.19 0.00 -0.47 0.00 0.00 61.79 61.29 2kjk h SER 41 Cb 0.50 -0.04 -0.10 0.00 -0.31 0.00 0.00 62.40 62.46 2kjk h SER 41 CO 0.37 0.21 0.61 -0.61 -0.87 0.00 0.00 176.83 176.54 2kjk h GLN 42 N 0.09 0.65 -0.18 4.77 5.75 -1.94 0.99 115.11 125.23 2kjk h GLN 42 Ca 0.04 -0.04 -0.06 0.00 -0.15 0.00 0.00 58.65 58.44 2kjk h GLN 42 Cb 0.09 -0.15 -0.01 0.00 1.07 0.00 0.00 27.48 28.48 2kjk h GLN 42 CO -0.01 0.43 -0.17 1.49 -2.65 0.00 0.00 178.83 177.92 2kjk h GLU 43 N 0.67 0.30 0.01 1.69 4.57 -1.79 0.94 114.58 120.96 2kjk h GLU 43 Ca 0.55 -0.08 -0.00 0.00 -1.18 0.00 0.00 59.36 58.65 2kjk h GLU 43 Cb 0.99 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.54 2kjk h GLU 43 CO -0.32 0.47 -0.00 0.35 -1.18 0.00 0.00 179.01 178.32 2kjk h PHE 44 N 0.28 -0.01 -0.73 0.92 3.57 0.13 -2.85 116.94 118.25 2kjk h PHE 44 Ca 0.05 -0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.56 2kjk h PHE 44 Cb 0.47 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 39.18 2kjk h PHE 44 CO 0.01 0.58 0.48 0.82 -2.23 0.00 0.00 178.31 177.98 2kjk h ILE 45 N -0.62 1.18 -0.56 1.41 5.03 -0.68 -1.43 117.51 121.84 2kjk h ILE 45 Ca -0.00 -0.34 -0.00 0.00 -0.12 0.00 0.00 64.86 64.40 2kjk h ILE 45 Cb 0.60 0.12 -0.03 0.00 -3.03 0.00 0.00 36.82 34.48 2kjk h ILE 45 CO 0.00 0.18 0.34 -0.78 -0.68 0.00 0.00 178.15 177.21 2kjk h ASP 46 N 0.98 0.66 -0.06 1.72 3.58 -0.78 -2.72 116.42 119.80 2kjk h ASP 46 Ca 0.27 -0.03 -0.01 0.00 0.42 0.00 0.00 57.03 57.67 2kjk h ASP 46 Cb -0.10 -0.16 -0.00 0.00 1.72 0.00 0.00 39.33 40.78 2kjk h ASP 46 CO -0.06 0.50 -0.02 0.22 -2.88 0.00 0.00 179.24 177.00 2kjk h TYR 47 N 0.76 0.13 -0.84 0.28 3.20 -1.02 -1.84 116.97 117.63 2kjk h TYR 47 Ca 0.20 -0.03 0.19 0.00 3.14 0.00 0.00 58.73 62.23 2kjk h TYR 47 Cb -0.04 -0.03 -0.06 0.00 1.54 0.00 0.00 36.73 38.14 2kjk h TYR 47 CO 0.00 0.48 0.56 0.82 -1.64 0.00 0.00 178.16 178.39 2kjk h ILE 48 N -0.26 0.71 0.00 1.81 2.04 -1.21 0.21 117.51 120.81 2kjk h ILE 48 Ca 0.01 -0.13 -0.07 0.00 1.00 0.00 0.00 64.86 65.68 2kjk h ILE 48 Cb 0.45 0.30 -0.01 0.00 -0.74 0.00 0.00 36.82 36.82 2kjk h ILE 48 CO 0.01 0.07 -0.80 0.45 0.00 0.00 0.00 178.15 177.88 2kjk h HIS 49 N 0.37 0.00 0.00 1.37 3.86 -1.48 -3.31 115.15 115.97 2kjk h HIS 49 Ca 0.43 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.64 2kjk h HIS 49 Cb 1.09 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.56 2kjk h HIS 49 CO -0.00 0.25 0.00 0.66 0.86 0.00 0.00 177.93 179.70 2kjk h SER 50 N 0.00 0.00 -3.42 2.45 4.64 0.29 -3.45 113.55 114.07 2kjk h SER 50 Ca -0.04 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.20 2kjk h SER 50 Cb 1.23 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.34 2kjk h SER 50 CO 0.03 0.00 0.03 0.29 -0.87 0.00 0.00 176.83 176.30 2kjk n LYS 51 N -2.77 0.39 -4.43 4.77 4.76 -1.04 -5.08 118.16 114.76 2kjk n LYS 51 Ca 0.01 -0.43 -0.21 0.00 -2.87 0.00 0.00 58.31 54.81 2kjk n LYS 51 Cb 0.29 -0.13 -0.10 0.00 -1.84 0.00 0.00 35.03 33.25 2kjk n LYS 51 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 2kjk s LYS 52 N -2.93 1.58 0.20 1.97 1.02 -1.26 -4.80 119.74 115.52 2kjk s LYS 52 Ca 0.11 -1.86 -0.30 0.00 0.02 0.00 0.00 55.97 53.95 2kjk s LYS 52 Cb -0.01 -0.86 -0.09 0.00 -0.52 0.00 0.00 37.83 36.36 2kjk s LYS 52 CO 0.08 -0.14 1.26 0.08 -0.92 0.00 0.00 175.35 175.70 2kjk s VAL 53 N -3.29 3.34 0.00 3.17 1.01 -1.26 -2.63 120.40 120.75 2kjk s VAL 53 Ca 0.34 1.13 0.00 0.00 0.00 0.00 0.00 61.98 63.45 2kjk s VAL 53 Cb 0.08 -3.72 0.00 0.00 0.00 0.00 0.00 36.38 32.74 2kjk s VAL 53 CO 0.14 0.18 0.00 0.61 0.00 0.00 0.00 175.10 176.03 2kjk n GLY 54 N 2.20 1.06 3.77 4.51 0.00 -1.03 -5.01 105.19 110.70 2kjk n GLY 54 Ca 0.05 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.70 2kjk n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kjk s ASP 55 N -2.99 6.15 -0.10 1.61 1.11 -1.08 -4.67 116.67 116.70 2kjk s ASP 55 Ca 0.00 2.25 -0.03 0.00 0.18 0.00 0.00 52.55 54.95 2kjk s ASP 55 Cb 0.00 -2.60 -0.04 0.00 1.07 0.00 0.00 42.92 41.36 2kjk s ASP 55 CO 0.00 -0.93 0.04 -0.89 1.18 0.00 0.00 175.17 174.57 2kjk s THR 56 N -1.61 4.62 0.14 -1.27 2.01 -1.26 -0.43 115.64 117.84 2kjk s THR 56 Ca 0.65 -0.13 -0.00 0.00 0.31 0.00 0.00 61.69 62.52 2kjk s THR 56 Cb -0.27 -2.97 -0.04 0.00 0.01 0.00 0.00 72.50 69.23 2kjk s THR 56 CO 0.32 0.60 0.03 0.68 -0.69 0.00 0.00 174.62 175.56 2kjk s VAL 57 N -0.83 0.31 -0.19 3.82 -7.23 -1.11 -5.01 120.40 110.16 2kjk s VAL 57 Ca 0.13 -1.92 0.01 0.00 -1.81 0.00 0.00 61.98 58.39 2kjk s VAL 57 Cb -0.12 -2.01 0.03 0.00 0.56 0.00 0.00 36.38 34.84 2kjk s VAL 57 CO 0.03 -0.53 -0.16 -0.54 -0.31 0.00 0.00 175.10 173.59 2kjk s LYS 58 N -3.99 2.57 -0.05 4.82 3.01 -1.26 -2.44 119.74 122.40 2kjk s LYS 58 Ca 0.22 -0.83 -0.08 0.00 -1.01 0.00 0.00 55.97 54.27 2kjk s LYS 58 Cb 0.07 -2.47 -0.05 0.00 -1.01 0.00 0.00 37.83 34.38 2kjk s LYS 58 CO 0.01 -0.30 0.24 -1.50 0.51 0.00 0.00 175.35 174.32 2kjk s ILE 59 N 1.33 5.33 -0.17 2.17 2.07 0.09 0.57 121.20 132.59 2kjk s ILE 59 Ca 0.02 0.32 0.01 0.00 -1.41 0.00 0.00 60.65 59.59 2kjk s ILE 59 Cb -0.14 -3.53 0.02 0.00 0.13 0.00 0.00 42.46 38.94 2kjk s ILE 59 CO -0.11 0.51 -0.18 -0.75 -1.91 0.00 0.00 174.94 172.51 2kjk s LYS 60 N -1.32 2.76 0.11 3.50 2.20 0.15 -3.05 119.74 124.10 2kjk s LYS 60 Ca 0.22 -0.75 -0.09 0.00 -0.36 0.00 0.00 55.97 54.98 2kjk s LYS 60 Cb -0.13 -2.43 0.00 0.00 -1.51 0.00 0.00 37.83 33.76 2kjk s LYS 60 CO 0.11 -0.22 0.23 1.52 -0.36 0.00 0.00 175.35 176.63 2kjk s TYR 61 N 1.35 0.18 -0.14 4.03 -0.85 -1.23 -1.23 117.35 119.45 2kjk s TYR 61 Ca 0.05 -0.58 -0.00 0.00 -0.52 0.00 0.00 57.07 56.02 2kjk s TYR 61 Cb -0.13 -0.03 0.03 0.00 0.38 0.00 0.00 41.96 42.21 2kjk s TYR 61 CO -0.12 -0.60 -0.08 0.15 -1.52 0.00 0.00 175.55 173.38 2kjk s LYS 62 N -3.88 1.64 -0.33 -3.49 1.02 -1.00 -2.83 119.74 110.86 2kjk s LYS 62 Ca 0.08 -0.44 -0.08 0.00 0.02 0.00 0.00 55.97 55.55 2kjk s LYS 62 Cb 0.04 -1.88 0.02 0.00 -0.52 0.00 0.00 37.83 35.50 2kjk s LYS 62 CO -0.08 -0.34 0.12 -1.58 -0.92 0.00 0.00 175.35 172.55 2kjk s HIS 63 N 1.63 3.21 0.00 3.18 5.65 -1.17 -4.18 115.29 123.60 2kjk s HIS 63 Ca 0.03 -1.10 0.00 0.00 0.25 0.00 0.00 55.06 54.24 2kjk s HIS 63 Cb -0.14 -2.31 0.00 0.00 -1.18 0.00 0.00 32.58 28.95 2kjk s HIS 63 CO -0.08 -0.64 0.00 0.41 -0.65 0.00 0.00 174.74 173.78 2kjk n GLY 64 N 4.88 2.74 0.35 1.59 0.00 -1.26 -2.89 105.19 110.60 2kjk n GLY 64 Ca -0.13 -0.22 0.05 0.00 0.00 0.00 0.00 46.02 45.72 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 9.28 2.66 -3.98 1.61 3.02 -1.26 -4.89 115.26 121.71 2kjk n ASN 65 Ca 0.00 -2.43 -0.29 0.00 -0.03 0.00 0.00 54.58 51.83 2kjk n ASN 65 Cb 0.00 -0.26 -0.17 0.00 -0.61 0.00 0.00 39.78 38.75 2kjk n ASN 65 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 2kjk s LYS 66 N -1.75 2.02 0.02 3.52 2.20 -1.14 -5.12 119.74 119.48 2kjk s LYS 66 Ca 0.21 -0.46 -0.25 0.00 -0.36 0.00 0.00 55.97 55.11 2kjk s LYS 66 Cb 0.16 -1.94 -0.05 0.00 -1.51 0.00 0.00 37.83 34.49 2kjk s LYS 66 CO 0.06 -0.26 0.77 1.21 -0.36 0.00 0.00 175.35 176.78 2kjk s ASN 67 N 1.56 7.18 0.20 1.43 3.84 -1.26 -3.07 114.94 124.82 2kjk s ASN 67 Ca 0.05 1.41 0.06 0.00 0.21 0.00 0.00 52.86 54.59 2kjk s ASN 67 Cb -0.13 -2.46 -0.05 0.00 -0.55 0.00 0.00 41.25 38.06 2kjk s ASN 67 CO -0.10 -0.04 -0.10 -1.61 -2.79 0.00 0.00 177.10 172.46 2kjk s GLU 68 N 0.22 1.27 -0.01 0.43 0.41 -1.13 -5.03 118.70 114.86 2kjk s GLU 68 Ca 0.39 -1.58 -0.01 0.00 -0.41 0.00 0.00 54.97 53.36 2kjk s GLU 68 Cb -0.20 -0.90 0.00 0.00 -1.78 0.00 0.00 34.13 31.26 2kjk s GLU 68 CO 0.22 0.09 0.04 -1.83 -0.49 0.00 0.00 175.26 173.30 2kjk s GLU 69 N -3.72 0.04 0.13 1.61 -1.05 -1.26 -3.48 118.70 110.97 2kjk s GLU 69 Ca 0.22 0.06 -0.13 0.00 -0.15 0.00 0.00 54.97 54.98 2kjk s GLU 69 Cb 0.02 0.02 0.01 0.00 -0.44 0.00 0.00 34.13 33.74 2kjk s GLU 69 CO 0.06 -0.01 0.33 0.00 0.95 0.00 0.00 175.26 176.58 2kjk s ALA 70 N 0.04 -0.54 -0.02 -0.84 0.00 -1.17 -5.04 121.76 114.20 2kjk s ALA 70 Ca -0.00 -0.40 0.04 0.00 0.00 0.00 0.00 51.96 51.60 2kjk s ALA 70 Cb -0.01 0.67 -0.01 0.00 0.00 0.00 0.00 23.12 23.78 2kjk s ALA 70 CO -0.00 -0.62 -0.15 -1.54 0.00 0.00 0.00 175.76 173.45 2kjk s SER 71 N -2.86 1.80 0.02 0.00 1.04 -1.26 -0.73 113.70 111.70 2kjk s SER 71 Ca 0.07 -0.28 0.01 0.00 0.48 0.00 0.00 55.95 56.23 2kjk s SER 71 Cb 0.03 -0.31 -0.02 0.00 0.10 0.00 0.00 66.02 65.82 2kjk s SER 71 CO -0.08 0.16 -0.04 0.27 0.98 0.00 0.00 173.24 174.52 2kjk s ILE 72 N -0.18 0.27 0.03 -1.02 -0.00 -1.02 -4.98 121.20 114.29 2kjk s ILE 72 Ca 0.02 -0.74 -0.23 0.00 -0.00 0.00 0.00 60.65 59.70 2kjk s ILE 72 Cb -0.08 -0.35 -0.06 0.00 -0.00 0.00 0.00 42.46 41.98 2kjk s ILE 72 CO 0.00 -0.31 0.69 -0.75 -0.00 0.00 0.00 174.94 174.57 2kjk s LYS 73 N -1.11 4.41 0.49 0.37 2.20 -1.26 -2.76 119.74 122.09 2kjk s LYS 73 Ca -0.09 0.92 -0.22 0.00 -0.36 0.00 0.00 55.97 56.22 2kjk s LYS 73 Cb -0.08 -3.34 -0.07 0.00 -1.51 0.00 0.00 37.83 32.83 2kjk s LYS 73 CO -0.00 0.35 1.17 -0.51 -0.36 0.00 0.00 175.35 175.99 2kjk s LEU 74 N -0.21 3.91 0.18 5.43 2.01 0.42 -4.82 118.68 125.61 2kjk s LEU 74 Ca 0.35 2.30 -0.02 0.00 0.01 0.00 0.00 54.13 56.77 2kjk s LEU 74 Cb -0.20 -4.36 -0.04 0.00 0.01 0.00 0.00 46.19 41.61 2kjk s LEU 74 CO 0.21 -1.07 0.14 0.42 1.01 0.00 0.00 176.35 177.06 2kjk s THR 75 N -1.60 0.03 0.39 5.49 -4.23 -1.25 -2.45 115.64 112.02 2kjk s THR 75 Ca 0.67 -1.91 -0.22 0.00 -1.18 0.00 0.00 61.69 59.05 2kjk s THR 75 Cb -0.28 -2.33 -0.11 0.00 1.34 0.00 0.00 72.50 71.12 2kjk s THR 75 CO 0.33 -0.13 0.94 0.00 -0.54 0.00 0.00 174.62 175.22 2kjk s ALA 76 N -4.11 3.10 0.11 3.99 0.00 -1.26 -0.10 121.76 123.49 2kjk s ALA 76 Ca 0.33 0.42 0.00 0.00 0.00 0.00 0.00 51.96 52.71 2kjk s ALA 76 Cb 0.06 -3.14 0.00 0.00 0.00 0.00 0.00 23.12 20.04 2kjk s ALA 76 CO 0.09 0.15 0.00 0.44 0.00 0.00 0.00 175.76 176.44 2kjk n ILE 77 N -0.28 0.41 -3.13 0.00 -5.35 -1.24 -4.83 119.36 104.94 2kjk n ILE 77 Ca 0.05 0.13 -0.21 0.00 -0.27 0.00 0.00 62.75 62.46 2kjk n ILE 77 Cb 0.53 -1.09 0.01 0.00 -1.74 0.00 0.00 39.64 37.35 2kjk n ILE 77 CO 0.00 0.00 0.00 -1.81 -1.76 0.00 0.00 176.55 172.98 2kjk s ASP 78 N -5.33 5.81 0.57 7.28 1.01 -1.26 -4.97 116.67 119.78 2kjk s ASP 78 Ca 0.00 0.02 0.33 0.00 0.71 0.00 0.00 52.55 53.60 2kjk s ASP 78 Cb 0.00 -1.27 1.77 0.00 1.01 0.00 0.00 42.92 44.43 2kjk s ASP 78 CO 0.00 -0.66 1.99 0.07 0.21 0.00 0.00 175.17 176.78 2kjk h LYS 79 N 0.57 0.00 0.00 8.23 2.10 -1.99 0.82 116.57 126.29 2kjk h LYS 79 Ca -0.45 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.20 2kjk h LYS 79 Cb 1.26 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.59 2kjk h LYS 79 CO 0.54 0.00 -0.11 1.63 -2.00 0.00 0.00 179.45 179.51 2kjk n LYS 80 N -2.76 0.22 -2.09 0.07 5.02 -1.26 -4.93 118.16 112.43 2kjk n LYS 80 Ca -0.02 0.16 -0.02 0.00 -2.02 0.00 0.00 58.31 56.40 2kjk n LYS 80 Cb 0.19 -1.73 -0.00 0.00 -0.02 0.00 0.00 35.03 33.46 2kjk n LYS 80 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2kjk n GLY 81 N 1.35 0.31 3.69 0.72 0.00 0.28 -5.02 105.19 106.52 2kjk n GLY 81 Ca 0.05 -0.77 -0.42 0.00 0.00 0.00 0.00 46.02 44.88 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 -2.19 4.70 0.08 2.61 2.01 -1.26 -4.87 115.64 116.72 2kjk s THR 82 Ca 0.01 1.97 -0.36 0.00 0.31 0.00 0.00 61.69 63.62 2kjk s THR 82 Cb -0.00 -4.27 -0.16 0.00 0.01 0.00 0.00 72.50 68.09 2kjk s THR 82 CO 0.01 0.01 1.46 -2.65 -0.69 0.00 0.00 174.62 172.76 2kjk n PRO 83 N 5.01 1.51 -3.69 4.92 -0.02 -1.26 -3.64 135.00 137.83 2kjk n PRO 83 Ca 0.09 0.54 -0.10 0.00 -2.02 0.00 0.00 63.50 62.01 2kjk n PRO 83 Cb 0.48 -2.24 -0.11 0.00 -0.02 0.00 0.00 33.50 31.62 2kjk n PRO 83 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 2kjk s GLY 84 N 0.96 -0.35 0.59 -1.23 0.00 0.86 -4.42 107.32 103.72 2kjk s GLY 84 Ca 0.84 1.59 0.29 0.00 0.00 0.00 0.00 44.72 47.44 2kjk s GLY 84 CO 0.45 1.73 2.24 -2.22 0.00 0.00 0.00 173.10 175.30 2kjk h ILE 85 N 5.50 0.54 0.00 0.90 2.04 -1.93 -3.32 117.51 121.24 2kjk h ILE 85 Ca -0.36 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.50 2kjk h ILE 85 Cb 1.19 0.98 0.00 0.00 -0.74 0.00 0.00 36.82 38.25 2kjk h ILE 85 CO 0.29 0.00 0.00 0.61 0.00 0.00 0.00 178.15 179.05 2kjk n GLY 86 N -1.34 0.67 3.32 5.37 0.00 -1.26 -4.29 105.19 107.65 2kjk n GLY 86 Ca -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.90 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 -1.33 0.07 -0.11 -0.61 -5.25 -1.26 -3.28 121.20 109.43 2kjk s ILE 87 Ca 0.00 -1.42 0.00 0.00 -0.99 0.00 0.00 60.65 58.24 2kjk s ILE 87 Cb 0.00 -1.83 0.02 0.00 2.95 0.00 0.00 42.46 43.60 2kjk s ILE 87 CO 0.00 -0.33 -0.09 -0.89 -1.79 0.00 0.00 174.94 171.84 2kjk s THR 88 N -3.97 1.11 -0.12 8.37 2.01 -1.25 -5.07 115.64 116.73 2kjk s THR 88 Ca 0.17 -0.37 -0.07 0.00 0.31 0.00 0.00 61.69 61.73 2kjk s THR 88 Cb 0.04 -1.10 -0.04 0.00 0.01 0.00 0.00 72.50 71.41 2kjk s THR 88 CO -0.00 0.38 0.15 -0.76 -0.69 0.00 0.00 174.62 173.69 2kjk s LEU 89 N 1.48 4.38 0.53 4.42 2.01 -1.26 -1.40 118.68 128.85 2kjk s LEU 89 Ca 0.01 0.47 0.07 0.00 0.01 0.00 0.00 54.13 54.69 2kjk s LEU 89 Cb -0.13 -2.09 0.04 0.00 0.01 0.00 0.00 46.19 44.02 2kjk s LEU 89 CO -0.06 0.39 0.48 0.68 1.01 0.00 0.00 176.35 178.85 2kjk s VAL 90 N -0.94 1.89 -1.01 -1.59 -7.23 -1.22 -4.72 120.40 105.58 2kjk s VAL 90 Ca 0.15 -1.37 -0.05 0.00 -1.81 0.00 0.00 61.98 58.90 2kjk s VAL 90 Cb -0.12 -2.26 0.01 0.00 0.56 0.00 0.00 36.38 34.57 2kjk s VAL 90 CO 0.04 0.00 0.88 0.47 -0.31 0.00 0.00 175.10 176.18 2kjk n ASP 91 N -1.84 -4.68 -4.77 4.85 8.00 -1.26 -4.68 116.55 112.16 2kjk n ASP 91 Ca 0.03 -0.42 -0.23 0.00 0.71 0.00 0.00 54.79 54.88 2kjk n ASP 91 Cb 0.63 -3.98 0.09 0.00 -0.02 0.00 0.00 41.12 37.84 2kjk n ASP 91 CO 0.00 0.00 0.00 1.51 -0.39 0.00 0.00 177.20 178.32 2kjk s ASP 92 N -3.41 4.62 0.22 -2.24 1.47 -1.26 -4.91 116.67 111.16 2kjk s ASP 92 Ca 0.36 -0.29 -0.07 0.00 1.18 0.00 0.00 52.55 53.73 2kjk s ASP 92 Cb -0.16 -0.23 0.17 0.00 -0.34 0.00 0.00 42.92 42.36 2kjk s ASP 92 CO 0.56 -1.65 1.74 -0.07 0.68 0.00 0.00 175.17 176.42 2kjk h LEU 93 N -0.35 1.03-10.08 2.11 3.38 -2.00 -3.43 115.31 105.97 2kjk h LEU 93 Ca -0.38 -0.21 -0.53 0.00 0.09 0.00 0.00 57.88 56.85 2kjk h LEU 93 Cb 1.28 -0.27 0.12 0.00 0.09 0.00 0.00 40.66 41.87 2kjk h LEU 93 CO 0.44 0.98 0.50 -1.61 0.09 0.00 0.00 178.44 178.84 2kjk s GLU 94 N -5.30 3.00 0.00 1.13 2.02 -1.26 -4.92 118.70 113.37 2kjk s GLU 94 Ca -0.12 1.91 0.27 0.00 0.02 0.00 0.00 54.97 57.05 2kjk s GLU 94 Cb 0.15 -2.00 0.82 0.00 0.10 0.00 0.00 34.13 33.20 2kjk s GLU 94 CO 0.84 -1.21 1.61 0.72 0.02 0.00 0.00 175.26 177.24 2kjk n HIS 95 N -1.47 0.00 -2.18 1.61 8.25 -1.26 -4.99 115.22 115.18 2kjk n HIS 95 Ca 0.13 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.59 2kjk n HIS 95 Cb 0.49 -0.20 0.00 0.00 1.12 0.00 0.00 29.99 31.39 2kjk n HIS 95 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kjk n HIS 96 N -1.04 -4.35 -2.93 4.41 -0.00 -1.26 -4.78 115.22 105.28 2kjk n HIS 96 Ca 0.10 2.60 -0.05 0.00 0.46 0.00 0.00 57.72 60.84 2kjk n HIS 96 Cb 0.33 -3.39 0.00 0.00 -0.12 0.00 0.00 29.99 26.82 2kjk n HIS 96 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kjk n HIS 97 N 1.90 -2.82 -1.14 1.57 -0.00 -1.26 -4.96 115.22 108.51 2kjk n HIS 97 Ca 0.00 1.22 -0.30 0.00 0.46 0.00 0.00 57.72 59.10 2kjk n HIS 97 Cb 0.00 -3.09 0.15 0.00 -0.12 0.00 0.00 29.99 26.92 2kjk n HIS 97 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 2kjk s HIS 98 N -1.62 2.22 0.14 1.57 -3.43 -1.26 -5.07 115.29 107.84 2kjk s HIS 98 Ca 0.07 1.26 -0.19 0.00 -0.80 0.00 0.00 55.06 55.40 2kjk s HIS 98 Cb -0.01 -3.17 0.05 0.00 -1.43 0.00 0.00 32.58 28.02 2kjk s HIS 98 CO 0.60 -2.52 0.50 -3.38 -2.00 0.00 0.00 174.74 167.93 2kjk s HIS 99 N -2.90 -0.37 0.00 0.38 -3.43 -1.26 -5.22 115.29 102.50 2kjk s HIS 99 Ca 0.64 0.10 0.00 0.00 -0.80 0.00 0.00 55.06 55.00 2kjk s HIS 99 Cb -0.19 0.41 0.00 0.00 -1.43 0.00 0.00 32.58 31.37 2kjk s HIS 99 CO 0.57 -0.78 0.00 1.58 -2.00 0.00 0.00 174.74 174.12