#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjk s VAL 2 N 0.00 2.80 0.00 2.03 -7.23 -1.26 -4.91 120.40 111.83 2kjk s VAL 2 Ca 0.00 0.61 0.00 0.00 -1.81 0.00 0.00 61.98 60.78 2kjk s VAL 2 Cb 0.00 -3.31 0.00 0.00 0.56 0.00 0.00 36.38 33.63 2kjk s VAL 2 CO 0.00 -0.00 0.00 1.17 -0.31 0.00 0.00 175.10 175.96 2kjk n LYS 3 N -0.61 0.00 -2.19 4.82 4.81 -1.26 -5.11 118.16 118.63 2kjk n LYS 3 Ca 0.08 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.10 2kjk n LYS 3 Cb 0.47 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.49 2kjk n LYS 3 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2kjk s VAL 4 N -0.24 3.25 0.00 3.15 1.01 -1.26 -5.01 120.40 121.30 2kjk s VAL 4 Ca 0.00 0.95 0.00 0.00 0.00 0.00 0.00 61.98 62.93 2kjk s VAL 4 Cb 0.00 -3.61 0.00 0.00 0.00 0.00 0.00 36.38 32.77 2kjk s VAL 4 CO 0.00 0.10 0.00 0.35 0.00 0.00 0.00 175.10 175.55 2kjk n THR 5 N 3.38 0.00 -2.42 3.92 -2.24 -1.26 -4.79 114.28 110.87 2kjk n THR 5 Ca 0.09 0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.45 2kjk n THR 5 Cb 0.42 -0.38 -0.03 0.00 -2.10 0.00 0.00 70.33 68.25 2kjk n THR 5 CO 0.00 0.00 0.00 -0.31 -0.57 0.00 0.00 175.07 174.19 2kjk s TYR 6 N 0.00 3.09 0.00 4.78 2.02 -1.26 -4.98 117.35 121.01 2kjk s TYR 6 Ca 0.00 1.13 0.00 0.00 -0.37 0.00 0.00 57.07 57.83 2kjk s TYR 6 Cb 0.00 -3.47 0.00 0.00 -0.40 0.00 0.00 41.96 38.09 2kjk s TYR 6 CO 0.00 -1.53 0.29 -0.25 -1.57 0.00 0.00 175.55 172.49 2kjk n ASP 7 N 5.41 0.00 0.00 2.29 8.00 -1.26 -5.09 116.55 125.90 2kjk n ASP 7 Ca 0.12 0.33 0.00 0.00 0.71 0.00 0.00 54.79 55.95 2kjk n ASP 7 Cb 0.46 -0.08 0.00 0.00 -0.02 0.00 0.00 41.12 41.47 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 0.93 -1.89 3.42 0.44 0.00 -1.26 -4.83 105.19 102.00 2kjk n GLY 8 Ca 0.00 -1.17 -0.33 0.00 0.00 0.00 0.00 46.02 44.52 2kjk n GLY 8 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kjk s VAL 9 N -2.46 3.30 0.05 1.61 -7.23 -1.25 -4.94 120.40 109.47 2kjk s VAL 9 Ca 0.00 -0.58 -0.21 0.00 -1.81 0.00 0.00 61.98 59.38 2kjk s VAL 9 Cb 0.00 -2.40 -0.06 0.00 0.56 0.00 0.00 36.38 34.48 2kjk s VAL 9 CO 0.00 0.52 0.62 -0.31 -0.31 0.00 0.00 175.10 175.62 2kjk s TYR 10 N 0.24 3.76 -0.14 2.82 1.51 -1.26 -3.59 117.35 120.69 2kjk s TYR 10 Ca -0.07 1.30 -0.20 0.00 -1.01 0.00 0.00 57.07 57.09 2kjk s TYR 10 Cb -0.15 -2.60 -0.04 0.00 -0.11 0.00 0.00 41.96 39.06 2kjk s TYR 10 CO 0.05 0.45 0.56 0.08 -1.11 0.00 0.00 175.55 175.58 2kjk s VAL 11 N -0.64 5.11 -0.05 0.71 1.01 -1.26 -1.48 120.40 123.80 2kjk s VAL 11 Ca 0.31 1.09 -0.21 0.00 0.00 0.00 0.00 61.98 63.18 2kjk s VAL 11 Cb -0.19 -3.89 -0.31 0.00 0.00 0.00 0.00 36.38 31.99 2kjk s VAL 11 CO 0.19 0.24 0.84 0.25 0.00 0.00 0.00 175.10 176.62 2kjk h LEU 12 N 7.27 0.47 -7.00 3.92 5.85 0.49 -3.31 115.31 122.99 2kjk h LEU 12 Ca -0.38 -0.93 0.03 0.00 0.84 0.00 0.00 57.88 57.44 2kjk h LEU 12 Cb 1.17 -0.15 -0.16 0.00 0.37 0.00 0.00 40.66 41.89 2kjk h LEU 12 CO 0.76 1.44 0.34 -0.55 -0.34 0.00 0.00 178.44 180.09 2kjk s SER 13 N -7.01 -0.50 -0.02 1.25 0.15 -1.19 -4.98 113.70 101.40 2kjk s SER 13 Ca -0.15 0.19 0.01 0.00 0.70 0.00 0.00 55.95 56.70 2kjk s SER 13 Cb 0.02 0.48 0.01 0.00 -1.71 0.00 0.00 66.02 64.82 2kjk s SER 13 CO 0.82 -0.72 -0.02 0.54 1.20 0.00 0.00 173.24 175.07 2kjk s VAL 14 N -2.74 0.27 0.68 4.45 0.11 -1.26 -1.96 120.40 119.95 2kjk s VAL 14 Ca -0.00 -0.06 -0.11 0.00 -2.93 0.00 0.00 61.98 58.88 2kjk s VAL 14 Cb -0.01 -0.29 -0.00 0.00 -1.53 0.00 0.00 36.38 34.55 2kjk s VAL 14 CO -0.06 0.12 1.05 -0.54 -3.33 0.00 0.00 175.10 172.35 2kjk s LYS 15 N 0.45 3.08 0.00 1.54 -0.14 -1.17 -4.99 119.74 118.52 2kjk s LYS 15 Ca -0.05 0.88 0.23 0.00 -1.36 0.00 0.00 55.97 55.67 2kjk s LYS 15 Cb -0.08 -2.01 0.00 0.00 -1.68 0.00 0.00 37.83 34.07 2kjk s LYS 15 CO -0.01 -0.98 1.09 0.39 -0.76 0.00 0.00 175.35 175.09 2kjk n GLU 16 N -3.04 1.00 -0.98 1.68 1.02 -1.26 -4.28 120.64 114.78 2kjk n GLU 16 Ca 0.07 -0.82 -0.12 0.00 -0.02 0.00 0.00 57.16 56.28 2kjk n GLU 16 Cb 0.54 -1.48 0.20 0.00 -0.02 0.00 0.00 31.44 30.68 2kjk n GLU 16 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 2kjk n ASP 17 N -0.29 3.22 -4.23 1.62 5.75 -1.26 -4.83 116.55 116.54 2kjk n ASP 17 Ca 0.09 -3.64 -0.16 0.00 -0.01 0.00 0.00 54.79 51.06 2kjk n ASP 17 Cb 0.44 -0.72 -0.11 0.00 -1.03 0.00 0.00 41.12 39.70 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 -3.23 1.20 0.64 2.12 -7.23 -1.26 -5.04 120.40 107.60 2kjk s VAL 18 Ca 0.50 -1.78 0.34 0.00 -1.81 0.00 0.00 61.98 59.23 2kjk s VAL 18 Cb 0.44 -1.56 0.37 0.00 0.56 0.00 0.00 36.38 36.18 2kjk s VAL 18 CO 0.06 -0.53 2.12 1.55 -0.31 0.00 0.00 175.10 177.99 2kjk h PRO 19 N 3.34 0.00 0.00 4.82 0.13 -1.89 -0.57 132.00 137.83 2kjk h PRO 19 Ca -0.38 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.73 2kjk h PRO 19 Cb 1.19 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.32 2kjk h PRO 19 CO 0.54 0.00 -0.08 0.00 -0.23 0.00 0.00 178.00 178.23 2kjk h ALA 20 N 1.69 1.56 -2.42 -0.56 0.00 -1.89 -3.41 119.26 114.23 2kjk h ALA 20 Ca 0.03 -0.08 -0.54 0.00 0.00 0.00 0.00 54.91 54.33 2kjk h ALA 20 Cb 0.41 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.20 2kjk h ALA 20 CO -0.00 0.10 0.91 0.00 0.00 0.00 0.00 179.25 180.26 2kjk s ALA 21 N -4.56 3.64 0.00 0.00 0.00 -0.22 -0.00 121.76 120.61 2kjk s ALA 21 Ca -0.04 1.06 0.00 0.00 0.00 0.00 0.00 51.96 52.97 2kjk s ALA 21 Cb 0.15 -3.64 0.00 0.00 0.00 0.00 0.00 23.12 19.63 2kjk s ALA 21 CO 0.61 -0.99 0.00 0.41 0.00 0.00 0.00 175.76 175.79 2kjk n GLY 22 N 3.81 2.22 0.72 0.00 0.00 -1.26 -4.80 105.19 105.87 2kjk n GLY 22 Ca 0.14 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.07 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 0.49 -4.29 -0.61 5.41 -0.95 -5.05 119.36 112.37 2kjk n ILE 23 Ca 0.00 -0.13 -0.31 0.00 1.00 0.00 0.00 62.75 63.31 2kjk n ILE 23 Cb 0.00 -1.61 -0.09 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 -6.48 3.23 0.05 1.39 1.43 1.00 -5.03 118.68 114.27 2kjk s LEU 24 Ca -0.13 -0.22 -0.05 0.00 -1.03 0.00 0.00 54.13 52.70 2kjk s LEU 24 Cb 0.05 -1.94 -0.01 0.00 0.03 0.00 0.00 46.19 44.31 2kjk s LEU 24 CO 0.16 0.22 0.09 -1.38 0.23 0.00 0.00 176.35 175.67 2kjk s HIS 25 N -1.15 0.25 0.44 0.29 -3.43 -1.26 -4.54 115.29 105.88 2kjk s HIS 25 Ca 0.21 -0.62 -0.25 0.00 -0.80 0.00 0.00 55.06 53.61 2kjk s HIS 25 Cb -0.11 -0.17 -0.09 0.00 -1.43 0.00 0.00 32.58 30.77 2kjk s HIS 25 CO 0.13 -0.40 1.21 0.00 -2.00 0.00 0.00 174.74 173.68 2kjk n ALA 26 N 0.51 1.03 -0.13 -1.38 0.00 -1.26 -2.68 120.51 116.60 2kjk n ALA 26 Ca -0.17 0.23 0.00 0.00 0.00 0.00 0.00 53.44 53.50 2kjk n ALA 26 Cb 0.60 -2.23 0.00 0.00 0.00 0.00 0.00 19.45 17.82 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 0.91 0.68 3.67 0.00 0.00 -1.25 -5.03 105.19 104.17 2kjk n GLY 27 Ca 0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.68 2kjk n GLY 27 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kjk s ASP 28 N -2.77 7.03 -0.26 1.61 1.11 -1.09 -4.88 116.67 117.41 2kjk s ASP 28 Ca 0.00 1.27 -0.13 0.00 0.18 0.00 0.00 52.55 53.87 2kjk s ASP 28 Cb 0.00 -2.49 -0.04 0.00 1.07 0.00 0.00 42.92 41.46 2kjk s ASP 28 CO 0.00 -0.47 0.27 -0.76 1.18 0.00 0.00 175.17 175.40 2kjk s LEU 29 N 2.37 4.05 -0.03 1.23 1.43 -1.26 -4.07 118.68 122.40 2kjk s LEU 29 Ca 0.41 0.16 -0.30 0.00 -1.03 0.00 0.00 54.13 53.37 2kjk s LEU 29 Cb -0.16 -2.27 -0.03 0.00 0.03 0.00 0.00 46.19 43.76 2kjk s LEU 29 CO 0.12 -0.09 1.10 -0.63 0.23 0.00 0.00 176.35 177.08 2kjk s ILE 30 N 1.75 4.49 -0.11 -0.59 -1.09 -1.24 -3.11 121.20 121.31 2kjk s ILE 30 Ca 0.11 1.79 -0.24 0.00 -2.23 0.00 0.00 60.65 60.08 2kjk s ILE 30 Cb -0.15 -4.15 -0.20 0.00 -1.58 0.00 0.00 42.46 36.37 2kjk s ILE 30 CO 0.09 0.07 0.74 0.71 -1.23 0.00 0.00 174.94 175.33 2kjk h THR 31 N 4.86 1.38 -3.35 2.92 1.35 -1.50 -3.34 112.91 115.22 2kjk h THR 31 Ca -0.37 -1.85 -0.02 0.00 -0.55 0.00 0.00 66.41 63.62 2kjk h THR 31 Cb 1.19 2.52 -0.09 0.00 -1.73 0.00 0.00 68.15 70.03 2kjk h THR 31 CO 0.82 0.44 0.01 -1.61 -0.25 0.00 0.00 175.52 174.93 2kjk s GLU 32 N -2.55 1.45 -0.06 4.72 2.02 -1.25 -4.97 118.70 118.06 2kjk s GLU 32 Ca -0.15 -0.96 0.00 0.00 0.02 0.00 0.00 54.97 53.88 2kjk s GLU 32 Cb -0.02 0.52 0.02 0.00 0.10 0.00 0.00 34.13 34.75 2kjk s GLU 32 CO 0.57 -0.62 -0.04 0.42 0.02 0.00 0.00 175.26 175.61 2kjk s ILE 33 N -3.91 0.56 -0.69 -1.63 -1.09 -1.25 -3.94 121.20 109.25 2kjk s ILE 33 Ca 0.12 -0.09 0.00 0.00 -2.23 0.00 0.00 60.65 58.45 2kjk s ILE 33 Cb -0.01 -0.61 0.00 0.00 -1.58 0.00 0.00 42.46 40.26 2kjk s ILE 33 CO 0.01 0.25 0.00 -0.67 -1.23 0.00 0.00 174.94 173.30 2kjk n ASP 34 N 4.37 -2.55 -0.28 3.58 2.03 -1.23 0.49 116.55 122.97 2kjk n ASP 34 Ca -0.20 0.16 -0.04 0.00 0.52 0.00 0.00 54.79 55.24 2kjk n ASP 34 Cb 0.51 -2.27 -0.02 0.00 -0.72 0.00 0.00 41.12 38.62 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 0.02 0.63 3.15 0.27 0.00 -1.26 -5.00 105.19 103.00 2kjk n GLY 35 Ca -0.07 -0.34 -0.10 0.00 0.00 0.00 0.00 46.02 45.52 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 -1.65 0.86 -0.05 1.61 -0.21 0.18 -5.05 119.66 115.34 2kjk s GLN 36 Ca 0.00 -1.38 -0.04 0.00 0.02 0.00 0.00 55.36 53.95 2kjk s GLN 36 Cb 0.00 0.12 0.02 0.00 1.00 0.00 0.00 33.01 34.15 2kjk s GLN 36 CO 0.00 -0.18 0.09 -1.13 -2.12 0.00 0.00 175.29 171.95 2kjk n SER 37 N -0.05 -5.93 0.00 5.90 3.41 -1.26 -3.83 113.62 111.86 2kjk n SER 37 Ca -0.09 1.64 0.00 0.00 -0.26 0.00 0.00 58.87 60.16 2kjk n SER 37 Cb 0.63 -4.94 0.00 0.00 -0.26 0.00 0.00 64.21 59.64 2kjk n SER 37 CO 0.00 0.00 0.00 2.22 -0.16 0.00 0.00 175.04 177.10 2kjk n PHE 38 N 1.85 0.00 1.96 7.33 1.16 -1.26 -4.34 117.46 124.16 2kjk n PHE 38 Ca -0.14 0.00 0.02 0.00 -1.87 0.00 0.00 57.45 55.45 2kjk n PHE 38 Cb 0.22 0.01 0.10 0.00 -1.61 0.00 0.00 39.48 38.20 2kjk n PHE 38 CO 0.00 0.00 0.00 1.63 -1.87 0.00 0.00 176.76 176.52 2kjk n LYS 39 N 0.00 1.03 -3.59 3.97 5.02 -1.26 -4.83 118.16 118.50 2kjk n LYS 39 Ca 0.00 -0.04 -0.05 0.00 -2.02 0.00 0.00 58.31 56.19 2kjk n LYS 39 Cb 0.07 -1.06 -0.03 0.00 -0.02 0.00 0.00 35.03 33.99 2kjk n LYS 39 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 2kjk s SER 40 N -1.10 -0.17 0.15 4.39 0.15 -1.26 -5.00 113.70 110.86 2kjk s SER 40 Ca 0.06 0.07 -0.12 0.00 0.70 0.00 0.00 55.95 56.65 2kjk s SER 40 Cb 0.03 0.17 0.02 0.00 -1.71 0.00 0.00 66.02 64.52 2kjk s SER 40 CO 0.04 -0.24 1.62 0.28 1.20 0.00 0.00 173.24 176.14 2kjk h SER 41 N 2.10 0.83 -0.50 5.45 0.02 -1.97 -2.97 113.55 116.52 2kjk h SER 41 Ca -0.11 -0.29 -0.07 0.00 -0.84 0.00 0.00 61.79 60.48 2kjk h SER 41 Cb 1.17 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 63.47 2kjk h SER 41 CO 0.25 0.91 0.06 -0.61 -1.14 0.00 0.00 176.83 176.30 2kjk h GLN 42 N 0.73 0.90 -0.28 3.45 4.15 -2.00 -2.32 115.11 119.74 2kjk h GLN 42 Ca 0.15 -0.23 0.08 0.00 0.77 0.00 0.00 58.65 59.42 2kjk h GLN 42 Cb 0.47 -0.11 -0.01 0.00 0.21 0.00 0.00 27.48 28.03 2kjk h GLN 42 CO 0.02 0.85 0.32 0.93 -1.93 0.00 0.00 178.83 179.02 2kjk h GLU 43 N 0.85 0.00 -0.16 1.69 4.39 -1.91 0.16 114.58 119.61 2kjk h GLU 43 Ca 0.17 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.80 2kjk h GLU 43 Cb 0.41 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.06 2kjk h GLU 43 CO 0.01 0.00 -0.19 0.35 -1.16 0.00 0.00 179.01 178.02 2kjk h PHE 44 N 0.00 0.49 -0.01 4.33 3.04 -1.44 -2.86 116.94 120.49 2kjk h PHE 44 Ca 0.13 -0.16 -0.05 0.00 3.98 0.00 0.00 57.97 61.88 2kjk h PHE 44 Cb 0.77 -0.10 -0.01 0.00 2.56 0.00 0.00 35.95 39.17 2kjk h PHE 44 CO 0.00 0.81 -0.21 0.82 -2.02 0.00 0.00 178.31 177.71 2kjk h ILE 45 N 0.03 1.16 -0.33 1.41 5.03 -0.79 -2.06 117.51 121.95 2kjk h ILE 45 Ca 0.02 -0.74 -0.04 0.00 -0.12 0.00 0.00 64.86 63.99 2kjk h ILE 45 Cb 0.74 1.38 -0.02 0.00 -3.03 0.00 0.00 36.82 35.90 2kjk h ILE 45 CO 0.05 0.21 0.04 -0.78 -0.68 0.00 0.00 178.15 176.99 2kjk h ASP 46 N 0.01 0.46 -0.25 1.72 3.58 -0.97 -2.70 116.42 118.27 2kjk h ASP 46 Ca 0.00 -0.07 -0.09 0.00 0.42 0.00 0.00 57.03 57.29 2kjk h ASP 46 Cb 0.38 -0.12 -0.01 0.00 1.72 0.00 0.00 39.33 41.30 2kjk h ASP 46 CO 0.03 0.49 -0.18 0.22 -2.88 0.00 0.00 179.24 176.92 2kjk h TYR 47 N 0.48 0.66 -0.79 0.28 3.20 -1.21 -2.57 116.97 117.03 2kjk h TYR 47 Ca 0.11 -0.18 0.05 0.00 3.14 0.00 0.00 58.73 61.85 2kjk h TYR 47 Cb 0.25 -0.15 -0.06 0.00 1.54 0.00 0.00 36.73 38.32 2kjk h TYR 47 CO 0.01 0.86 0.48 0.82 -1.64 0.00 0.00 178.16 178.69 2kjk h ILE 48 N 0.28 1.04 0.00 1.81 2.04 -1.37 -0.59 117.51 120.72 2kjk h ILE 48 Ca 0.05 -0.31 0.00 0.00 1.00 0.00 0.00 64.86 65.60 2kjk h ILE 48 Cb 0.72 0.07 0.00 0.00 -0.74 0.00 0.00 36.82 36.87 2kjk h ILE 48 CO 0.05 0.16 0.00 0.45 0.00 0.00 0.00 178.15 178.81 2kjk h HIS 49 N 0.90 0.00 -1.02 1.37 3.86 -1.55 -3.31 115.15 115.40 2kjk h HIS 49 Ca 0.34 0.00 -0.50 0.00 -1.16 0.00 0.00 60.37 59.05 2kjk h HIS 49 Cb 0.14 0.00 -0.19 0.00 1.06 0.00 0.00 27.41 28.42 2kjk h HIS 49 CO -0.04 0.00 0.52 0.45 0.86 0.00 0.00 177.93 179.72 2kjk n SER 50 N -2.90 6.71 -3.48 2.45 2.88 -0.23 -4.89 113.62 114.16 2kjk n SER 50 Ca 0.03 -3.30 -0.13 0.00 -1.33 0.00 0.00 58.87 54.15 2kjk n SER 50 Cb 0.43 -1.15 -0.04 0.00 -0.75 0.00 0.00 64.21 62.70 2kjk n SER 50 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 2kjk s LYS 51 N -2.21 1.79 0.11 -1.46 -0.14 -1.25 -4.97 119.74 111.62 2kjk s LYS 51 Ca 0.52 -1.60 0.05 0.00 -1.36 0.00 0.00 55.97 53.58 2kjk s LYS 51 Cb 0.37 0.45 -0.04 0.00 -1.68 0.00 0.00 37.83 36.93 2kjk s LYS 51 CO -0.17 -0.75 -0.13 0.15 -0.76 0.00 0.00 175.35 173.69 2kjk s LYS 52 N -3.32 0.97 0.30 1.68 -0.14 -1.26 -4.75 119.74 113.21 2kjk s LYS 52 Ca 0.28 -1.19 -0.30 0.00 -1.36 0.00 0.00 55.97 53.40 2kjk s LYS 52 Cb -0.00 -0.84 -0.11 0.00 -1.68 0.00 0.00 37.83 35.20 2kjk s LYS 52 CO 0.16 0.16 1.58 0.08 -0.76 0.00 0.00 175.35 176.57 2kjk s VAL 53 N -2.07 2.10 0.00 3.17 1.01 -1.26 -2.11 120.40 121.24 2kjk s VAL 53 Ca 0.07 0.09 0.00 0.00 0.00 0.00 0.00 61.98 62.13 2kjk s VAL 53 Cb -0.05 -3.05 0.00 0.00 0.00 0.00 0.00 36.38 33.27 2kjk s VAL 53 CO 0.02 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.75 2kjk n GLY 54 N 2.06 3.31 3.77 4.51 0.00 -1.25 -5.05 105.19 112.54 2kjk n GLY 54 Ca 0.08 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.05 6.18 0.18 1.61 1.11 -0.90 -4.72 116.67 119.08 2kjk s ASP 55 Ca 0.00 2.63 -0.02 0.00 0.18 0.00 0.00 52.55 55.34 2kjk s ASP 55 Cb 0.00 -2.63 -0.05 0.00 1.07 0.00 0.00 42.92 41.31 2kjk s ASP 55 CO 0.00 -0.93 0.39 0.42 1.18 0.00 0.00 175.17 176.22 2kjk s THR 56 N -1.30 5.19 0.04 -1.27 -4.23 -1.26 -2.86 115.64 109.95 2kjk s THR 56 Ca 0.59 -0.19 -0.01 0.00 -1.18 0.00 0.00 61.69 60.90 2kjk s THR 56 Cb -0.37 -3.69 -0.03 0.00 1.34 0.00 0.00 72.50 69.75 2kjk s THR 56 CO 0.47 -0.08 -0.01 0.54 -0.54 0.00 0.00 174.62 175.00 2kjk s VAL 57 N -1.78 0.17 -0.25 2.29 0.11 -1.24 -5.02 120.40 114.67 2kjk s VAL 57 Ca 0.40 -1.36 -0.10 0.00 -2.93 0.00 0.00 61.98 57.98 2kjk s VAL 57 Cb -0.12 -0.94 -0.05 0.00 -1.53 0.00 0.00 36.38 33.74 2kjk s VAL 57 CO 0.27 -0.75 0.15 -0.54 -3.33 0.00 0.00 175.10 170.90 2kjk s LYS 58 N -2.79 3.96 -0.06 1.54 1.02 -1.26 -3.56 119.74 118.59 2kjk s LYS 58 Ca -0.04 -0.32 0.05 0.00 0.02 0.00 0.00 55.97 55.68 2kjk s LYS 58 Cb -0.00 -3.52 -0.02 0.00 -0.52 0.00 0.00 37.83 33.77 2kjk s LYS 58 CO -0.06 -0.04 -0.21 0.42 -0.92 0.00 0.00 175.35 174.55 2kjk s ILE 59 N 1.31 2.45 -0.07 2.17 -1.09 -1.26 -3.48 121.20 121.23 2kjk s ILE 59 Ca 0.07 -0.93 -0.01 0.00 -2.23 0.00 0.00 60.65 57.55 2kjk s ILE 59 Cb -0.14 -1.93 0.03 0.00 -1.58 0.00 0.00 42.46 38.84 2kjk s ILE 59 CO 0.06 0.57 0.00 -1.59 -1.23 0.00 0.00 174.94 172.75 2kjk s LYS 60 N -0.26 0.58 -0.01 2.79 -2.85 -1.25 -2.62 119.74 116.11 2kjk s LYS 60 Ca 0.00 0.11 -0.09 0.00 -1.00 0.00 0.00 55.97 54.99 2kjk s LYS 60 Cb -0.13 -0.94 0.01 0.00 -2.06 0.00 0.00 37.83 34.71 2kjk s LYS 60 CO 0.03 -0.29 0.19 1.52 0.10 0.00 0.00 175.35 176.90 2kjk s TYR 61 N 1.93 -0.04 -0.28 1.78 -0.85 -0.90 -1.26 117.35 117.72 2kjk s TYR 61 Ca 0.04 0.03 -0.04 0.00 -0.52 0.00 0.00 57.07 56.58 2kjk s TYR 61 Cb -0.12 0.00 0.02 0.00 0.38 0.00 0.00 41.96 42.24 2kjk s TYR 61 CO -0.05 -0.31 0.02 -1.59 -1.52 0.00 0.00 175.55 172.10 2kjk s LYS 62 N -1.27 2.93 -0.27 -3.49 -2.85 -1.18 -2.14 119.74 111.47 2kjk s LYS 62 Ca -0.13 -0.94 -0.12 0.00 -1.00 0.00 0.00 55.97 53.77 2kjk s LYS 62 Cb -0.07 -3.21 -0.05 0.00 -2.06 0.00 0.00 37.83 32.45 2kjk s LYS 62 CO 0.02 -0.44 0.24 -1.58 0.10 0.00 0.00 175.35 173.69 2kjk s HIS 63 N 1.41 3.25 0.00 1.78 2.46 -1.05 -4.21 115.29 118.92 2kjk s HIS 63 Ca 0.01 0.23 0.00 0.00 0.47 0.00 0.00 55.06 55.77 2kjk s HIS 63 Cb -0.17 -2.42 0.00 0.00 -0.13 0.00 0.00 32.58 29.86 2kjk s HIS 63 CO -0.01 -0.14 0.00 0.41 -2.47 0.00 0.00 174.74 172.53 2kjk n GLY 64 N 4.82 3.67 0.50 1.59 0.00 -1.26 -1.79 105.19 112.72 2kjk n GLY 64 Ca -0.12 0.16 0.06 0.00 0.00 0.00 0.00 46.02 46.11 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 9.56 2.94 -4.07 1.61 5.03 -1.26 -4.97 115.26 124.09 2kjk n ASN 65 Ca 0.00 -2.48 -0.31 0.00 0.87 0.00 0.00 54.58 52.66 2kjk n ASN 65 Cb 0.00 -0.31 -0.16 0.00 -1.02 0.00 0.00 39.78 38.29 2kjk n ASN 65 CO 0.00 0.00 0.00 -1.59 -1.83 0.00 0.00 177.26 173.84 2kjk s LYS 66 N -1.84 2.57 -0.09 3.52 -2.85 -0.74 -5.11 119.74 115.20 2kjk s LYS 66 Ca 0.26 -0.67 -0.30 0.00 -1.00 0.00 0.00 55.97 54.26 2kjk s LYS 66 Cb 0.19 -2.26 -0.02 0.00 -2.06 0.00 0.00 37.83 33.68 2kjk s LYS 66 CO 0.09 -0.18 1.14 -0.80 0.10 0.00 0.00 175.35 175.69 2kjk s ASN 67 N 1.30 7.10 -0.01 0.03 0.02 -1.26 -2.52 114.94 119.59 2kjk s ASN 67 Ca 0.02 1.69 0.05 0.00 -1.02 0.00 0.00 52.86 53.61 2kjk s ASN 67 Cb -0.13 -2.55 -0.01 0.00 0.02 0.00 0.00 41.25 38.57 2kjk s ASN 67 CO -0.09 -0.57 -0.16 -1.61 0.02 0.00 0.00 177.10 174.69 2kjk s GLU 68 N 2.36 1.27 -0.04 -0.60 0.41 -0.91 -4.99 118.70 116.20 2kjk s GLU 68 Ca 0.53 -0.59 -0.02 0.00 -0.41 0.00 0.00 54.97 54.47 2kjk s GLU 68 Cb -0.22 -1.24 0.02 0.00 -1.78 0.00 0.00 34.13 30.91 2kjk s GLU 68 CO 0.19 0.34 0.09 -1.83 -0.49 0.00 0.00 175.26 173.55 2kjk s GLU 69 N -0.45 0.07 -0.28 1.61 1.03 -1.26 -2.12 118.70 117.30 2kjk s GLU 69 Ca 0.06 0.18 -0.16 0.00 0.03 0.00 0.00 54.97 55.09 2kjk s GLU 69 Cb -0.06 -0.05 0.09 0.00 -0.80 0.00 0.00 34.13 33.30 2kjk s GLU 69 CO -0.00 -0.07 0.73 0.00 -1.33 0.00 0.00 175.26 174.58 2kjk s ALA 70 N 0.47 -1.95 0.26 -0.84 0.00 -1.08 -5.04 121.76 113.58 2kjk s ALA 70 Ca -0.04 2.39 -0.18 0.00 0.00 0.00 0.00 51.96 54.13 2kjk s ALA 70 Cb -0.05 -1.49 -0.09 0.00 0.00 0.00 0.00 23.12 21.50 2kjk s ALA 70 CO -0.02 -0.41 0.73 0.45 0.00 0.00 0.00 175.76 176.52 2kjk s SER 71 N 1.67 6.98 0.05 0.00 0.15 -1.26 -4.01 113.70 117.28 2kjk s SER 71 Ca -0.10 1.39 0.03 0.00 0.70 0.00 0.00 55.95 57.97 2kjk s SER 71 Cb -0.05 -2.41 -0.03 0.00 -1.71 0.00 0.00 66.02 61.82 2kjk s SER 71 CO -0.19 -0.04 -0.09 0.27 1.20 0.00 0.00 173.24 174.38 2kjk s ILE 72 N -1.67 0.69 0.21 6.45 -0.00 -1.23 -5.00 121.20 120.64 2kjk s ILE 72 Ca 0.47 -1.13 -0.29 0.00 -0.00 0.00 0.00 60.65 59.70 2kjk s ILE 72 Cb -0.15 -0.73 -0.08 0.00 -0.00 0.00 0.00 42.46 41.50 2kjk s ILE 72 CO 0.20 -0.33 0.89 -0.75 -0.00 0.00 0.00 174.94 174.95 2kjk s LYS 73 N -1.60 4.76 0.49 0.37 2.20 -1.26 -3.64 119.74 121.06 2kjk s LYS 73 Ca -0.08 1.39 -0.20 0.00 -0.36 0.00 0.00 55.97 56.72 2kjk s LYS 73 Cb -0.10 -3.28 -0.08 0.00 -1.51 0.00 0.00 37.83 32.86 2kjk s LYS 73 CO 0.01 0.51 1.06 -0.51 -0.36 0.00 0.00 175.35 176.06 2kjk s LEU 74 N -1.06 3.84 0.12 5.43 2.01 -1.13 -4.86 118.68 123.02 2kjk s LEU 74 Ca 0.40 2.00 -0.02 0.00 0.01 0.00 0.00 54.13 56.52 2kjk s LEU 74 Cb -0.25 -4.54 -0.04 0.00 0.01 0.00 0.00 46.19 41.37 2kjk s LEU 74 CO 0.30 -0.87 0.06 0.42 1.01 0.00 0.00 176.35 177.27 2kjk s THR 75 N -1.91 0.12 0.05 5.49 -4.23 -1.18 -3.86 115.64 110.12 2kjk s THR 75 Ca 0.68 -1.84 -0.30 0.00 -1.18 0.00 0.00 61.69 59.05 2kjk s THR 75 Cb -0.19 -1.91 -0.04 0.00 1.34 0.00 0.00 72.50 71.70 2kjk s THR 75 CO 0.22 -0.56 0.97 0.00 -0.54 0.00 0.00 174.62 174.71 2kjk s ALA 76 N -4.01 3.20 -0.09 3.99 0.00 -1.26 -1.32 121.76 122.26 2kjk s ALA 76 Ca 0.20 0.56 -0.08 0.00 0.00 0.00 0.00 51.96 52.63 2kjk s ALA 76 Cb 0.07 -3.32 -0.04 0.00 0.00 0.00 0.00 23.12 19.83 2kjk s ALA 76 CO -0.01 -0.15 -0.18 0.44 0.00 0.00 0.00 175.76 175.86 2kjk n ILE 77 N 3.43 1.13 -2.93 0.00 -5.35 -1.24 -4.95 119.36 109.46 2kjk n ILE 77 Ca 0.04 0.08 -0.18 0.00 -0.27 0.00 0.00 62.75 62.42 2kjk n ILE 77 Cb 0.50 -1.87 0.03 0.00 -1.74 0.00 0.00 39.64 36.56 2kjk n ILE 77 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 2kjk s ASP 78 N -6.10 5.45 0.54 7.28 2.15 -1.26 -5.00 116.67 119.73 2kjk s ASP 78 Ca -0.17 -0.40 0.20 0.00 0.43 0.00 0.00 52.55 52.61 2kjk s ASP 78 Cb 0.04 -0.54 1.43 0.00 -0.30 0.00 0.00 42.92 43.56 2kjk s ASP 78 CO 0.24 -0.96 2.18 0.07 -0.17 0.00 0.00 175.17 176.52 2kjk h LYS 79 N 0.42 0.00 -0.46 4.34 2.10 -1.97 -1.26 116.57 119.74 2kjk h LYS 79 Ca -0.39 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.26 2kjk h LYS 79 Cb 1.28 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.61 2kjk h LYS 79 CO 0.46 0.01 0.00 0.36 -2.00 0.00 0.00 179.45 178.27 2kjk n LYS 80 N -4.32 1.01 -4.09 0.07 2.85 -1.26 -4.86 118.16 107.56 2kjk n LYS 80 Ca -0.03 -0.01 -0.33 0.00 -1.05 0.00 0.00 58.31 56.89 2kjk n LYS 80 Cb 0.09 -1.23 -0.01 0.00 -0.65 0.00 0.00 35.03 33.23 2kjk n LYS 80 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 2kjk n GLY 81 N 0.27 -0.44 3.66 2.58 0.00 -0.47 -4.91 105.19 105.89 2kjk n GLY 81 Ca 0.00 0.16 -0.43 0.00 0.00 0.00 0.00 46.02 45.75 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 -3.35 4.69 0.17 2.61 2.01 -1.26 -4.84 115.64 115.67 2kjk s THR 82 Ca 0.64 2.03 -0.34 0.00 0.31 0.00 0.00 61.69 64.33 2kjk s THR 82 Cb -0.34 -4.31 -0.15 0.00 0.01 0.00 0.00 72.50 67.72 2kjk s THR 82 CO 0.89 -0.16 1.44 -2.65 -0.69 0.00 0.00 174.62 173.44 2kjk n PRO 83 N 6.19 1.80 -3.59 4.92 -0.02 -1.26 -3.60 135.00 139.45 2kjk n PRO 83 Ca 0.12 0.65 -0.16 0.00 -2.02 0.00 0.00 63.50 62.08 2kjk n PRO 83 Cb 0.46 -2.33 -0.07 0.00 -0.02 0.00 0.00 33.50 31.55 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 0.55 -0.51 0.45 -1.23 0.00 -0.44 -4.69 107.32 101.45 2kjk s GLY 84 Ca 0.76 1.46 0.22 0.00 0.00 0.00 0.00 44.72 47.16 2kjk s GLY 84 CO 0.44 1.15 1.93 -2.22 0.00 0.00 0.00 173.10 174.40 2kjk h ILE 85 N 3.49 0.77 -0.04 0.90 1.08 -1.92 -3.13 117.51 118.66 2kjk h ILE 85 Ca -0.28 -0.94 0.00 0.00 -0.39 0.00 0.00 64.86 63.25 2kjk h ILE 85 Cb 1.15 1.58 0.00 0.00 -3.07 0.00 0.00 36.82 36.48 2kjk h ILE 85 CO 0.27 0.23 0.00 0.61 -0.69 0.00 0.00 178.15 178.57 2kjk n GLY 86 N -0.37 0.72 3.31 5.37 0.00 -1.26 -4.18 105.19 108.78 2kjk n GLY 86 Ca -0.01 -0.02 -0.10 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.48 0.05 -0.09 -0.61 -4.36 -1.26 -3.04 121.20 110.41 2kjk s ILE 87 Ca 0.00 -1.62 0.02 0.00 -0.26 0.00 0.00 60.65 58.79 2kjk s ILE 87 Cb 0.00 -2.06 0.01 0.00 1.25 0.00 0.00 42.46 41.66 2kjk s ILE 87 CO 0.00 -0.23 -0.13 -0.89 0.24 0.00 0.00 174.94 173.93 2kjk s THR 88 N -4.03 1.29 0.01 8.37 2.01 -0.83 -5.01 115.64 117.45 2kjk s THR 88 Ca 0.24 -0.53 -0.03 0.00 0.31 0.00 0.00 61.69 61.67 2kjk s THR 88 Cb 0.04 -1.19 -0.04 0.00 0.01 0.00 0.00 72.50 71.32 2kjk s THR 88 CO 0.04 0.40 0.21 -0.76 -0.69 0.00 0.00 174.62 173.82 2kjk s LEU 89 N 0.90 4.36 0.32 4.42 1.02 -1.26 0.11 118.68 128.55 2kjk s LEU 89 Ca -0.09 0.38 0.07 0.00 0.02 0.00 0.00 54.13 54.51 2kjk s LEU 89 Cb -0.15 -2.71 -0.03 0.00 0.02 0.00 0.00 46.19 43.32 2kjk s LEU 89 CO 0.01 0.24 0.31 0.54 0.02 0.00 0.00 176.35 177.46 2kjk s VAL 90 N -1.37 3.82 -0.28 -1.59 0.11 -0.55 -4.81 120.40 115.74 2kjk s VAL 90 Ca 0.29 -1.31 0.14 0.00 -2.93 0.00 0.00 61.98 58.17 2kjk s VAL 90 Cb -0.13 -3.28 0.39 0.00 -1.53 0.00 0.00 36.38 31.83 2kjk s VAL 90 CO 0.20 -0.20 1.41 -0.67 -3.33 0.00 0.00 175.10 172.50 2kjk n ASP 91 N -1.38 -0.82 -3.76 3.54 2.03 -1.26 -4.40 116.55 110.50 2kjk n ASP 91 Ca -0.03 -2.16 -0.25 0.00 0.52 0.00 0.00 54.79 52.87 2kjk n ASP 91 Cb 0.59 0.42 0.04 0.00 -0.72 0.00 0.00 41.12 41.45 2kjk n ASP 91 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 2kjk n ASP 92 N -1.18 -3.46 0.15 1.67 8.00 -1.26 -4.93 116.55 115.54 2kjk n ASP 92 Ca -0.14 -0.75 -0.06 0.00 0.71 0.00 0.00 54.79 54.55 2kjk n ASP 92 Cb 0.85 -4.20 -0.03 0.00 -0.02 0.00 0.00 41.12 37.73 2kjk n ASP 92 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 2kjk h LEU 93 N -2.08 -0.35 1.19 0.64 3.38 -2.00 -3.45 115.31 112.64 2kjk h LEU 93 Ca -0.59 0.01 -0.30 0.00 0.09 0.00 0.00 57.88 57.10 2kjk h LEU 93 Cb 1.37 0.10 -0.11 0.00 0.09 0.00 0.00 40.66 42.11 2kjk h LEU 93 CO 0.60 -0.24 -0.28 -0.62 0.09 0.00 0.00 178.44 177.99 2kjk n GLU 94 N -3.11 -1.41 0.09 1.13 1.02 -1.26 -4.78 120.64 112.33 2kjk n GLU 94 Ca -0.05 0.84 0.12 0.00 -0.02 0.00 0.00 57.16 58.05 2kjk n GLU 94 Cb 0.16 -5.15 0.08 0.00 -0.02 0.00 0.00 31.44 26.51 2kjk n GLU 94 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 2kjk h HIS 95 N 0.00 0.00 0.00 -0.32 3.86 -1.88 -3.48 115.15 113.33 2kjk h HIS 95 Ca -0.30 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.91 2kjk h HIS 95 Cb 0.98 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.45 2kjk h HIS 95 CO 0.44 0.00 0.00 1.58 0.86 0.00 0.00 177.93 180.81 2kjk n HIS 96 N -2.46 0.00 -1.16 2.45 -0.00 -1.26 -4.27 115.22 108.52 2kjk n HIS 96 Ca 0.02 0.00 -0.38 0.00 0.46 0.00 0.00 57.72 57.82 2kjk n HIS 96 Cb 0.50 0.00 -0.08 0.00 -0.12 0.00 0.00 29.99 30.29 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 0.00 1.33 0.00 1.57 -0.00 -1.26 -4.83 115.22 112.03 2kjk n HIS 97 Ca 0.00 -1.16 0.00 0.00 -0.00 0.00 0.00 57.72 56.56 2kjk n HIS 97 Cb 0.00 -1.67 0.00 0.00 -0.00 0.00 0.00 29.99 28.32 2kjk n HIS 97 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kjk n HIS 98 N 10.57 0.00 -0.08 1.57 -0.00 -1.26 -1.50 115.22 124.52 2kjk n HIS 98 Ca 0.47 0.00 -0.13 0.00 -0.00 0.00 0.00 57.72 58.06 2kjk n HIS 98 Cb 0.43 0.00 -0.05 0.00 -0.00 0.00 0.00 29.99 30.36 2kjk n HIS 98 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 2kjk h HIS 99 N 0.00 0.59 0.00 1.57 2.76 -1.88 -3.42 115.15 114.78 2kjk h HIS 99 Ca 0.00 -0.16 0.00 0.00 -2.20 0.00 0.00 60.37 58.01 2kjk h HIS 99 Cb 0.00 -0.13 0.00 0.00 1.55 0.00 0.00 27.41 28.83 2kjk h HIS 99 CO 0.00 0.81 0.00 1.58 -1.30 0.00 0.00 177.93 179.02