#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjk n VAL 2 N 0.00 -8.98 -0.04 2.03 0.31 -1.26 -4.90 118.33 105.49 2kjk n VAL 2 Ca 0.00 0.21 -0.03 0.00 -0.01 0.00 0.00 64.34 64.51 2kjk n VAL 2 Cb 0.00 -6.20 0.22 0.00 -0.91 0.00 0.00 33.84 26.95 2kjk n VAL 2 CO 0.00 0.00 0.00 0.11 -1.32 0.00 0.00 176.83 175.62 2kjk h LYS 3 N 1.06 0.63 -7.02 5.55 1.57 -2.13 -3.44 116.57 112.78 2kjk h LYS 3 Ca -0.14 -0.17 -0.54 0.00 -1.87 0.00 0.00 60.65 57.93 2kjk h LYS 3 Cb 1.09 -0.07 0.12 0.00 0.08 0.00 0.00 32.23 33.45 2kjk h LYS 3 CO 0.27 0.69 0.61 0.14 -0.57 0.00 0.00 179.45 180.58 2kjk s VAL 4 N -4.87 2.28 0.07 0.50 -7.23 -1.26 -4.94 120.40 104.94 2kjk s VAL 4 Ca -0.08 0.22 -0.24 0.00 -1.81 0.00 0.00 61.98 60.07 2kjk s VAL 4 Cb 0.15 -3.12 -0.16 0.00 0.56 0.00 0.00 36.38 33.81 2kjk s VAL 4 CO 0.79 0.01 1.64 0.74 -0.31 0.00 0.00 175.10 177.97 2kjk h THR 5 N 1.77 1.05 -4.98 5.32 2.02 -2.02 -3.49 112.91 112.59 2kjk h THR 5 Ca -0.51 -0.23 0.00 0.00 0.77 0.00 0.00 66.41 66.45 2kjk h THR 5 Cb 1.28 1.20 -0.06 0.00 -1.74 0.00 0.00 68.15 68.83 2kjk h THR 5 CO 0.59 0.06 -1.06 0.00 0.37 0.00 0.00 175.52 175.48 2kjk n TYR 6 N -5.06 -3.63 -3.18 3.16 9.36 -1.26 -5.06 117.16 111.48 2kjk n TYR 6 Ca -0.08 2.14 0.04 0.00 3.32 0.00 0.00 57.90 63.33 2kjk n TYR 6 Cb 0.09 -3.26 -0.02 0.00 -0.63 0.00 0.00 39.34 35.52 2kjk n TYR 6 CO 0.00 0.00 0.00 0.34 0.22 0.00 0.00 176.86 177.42 2kjk s ASP 7 N -0.50 -0.72 0.13 2.98 2.15 -1.26 -5.17 116.67 114.28 2kjk s ASP 7 Ca -0.13 0.51 0.00 0.00 0.43 0.00 0.00 52.55 53.36 2kjk s ASP 7 Cb 0.01 1.63 0.00 0.00 -0.30 0.00 0.00 42.92 44.26 2kjk s ASP 7 CO 0.36 -0.14 0.00 0.61 -0.17 0.00 0.00 175.17 175.84 2kjk n GLY 8 N 5.41 -1.13 3.42 2.66 0.00 -1.26 -5.02 105.19 109.26 2kjk n GLY 8 Ca -0.06 -1.58 -0.33 0.00 0.00 0.00 0.00 46.02 44.05 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 -0.13 3.41 0.17 1.61 1.01 -1.06 -4.85 120.40 120.55 2kjk s VAL 9 Ca 0.00 -0.53 -0.22 0.00 0.00 0.00 0.00 61.98 61.23 2kjk s VAL 9 Cb 0.00 -2.46 -0.08 0.00 0.00 0.00 0.00 36.38 33.84 2kjk s VAL 9 CO 0.00 0.51 0.71 -0.31 0.00 0.00 0.00 175.10 176.01 2kjk s TYR 10 N 0.39 3.79 -0.15 5.22 1.51 -1.26 -3.24 117.35 123.61 2kjk s TYR 10 Ca -0.08 1.46 -0.08 0.00 -1.01 0.00 0.00 57.07 57.37 2kjk s TYR 10 Cb -0.15 -2.65 -0.04 0.00 -0.11 0.00 0.00 41.96 39.00 2kjk s TYR 10 CO 0.04 0.47 0.13 0.08 -1.11 0.00 0.00 175.55 175.16 2kjk s VAL 11 N -1.28 5.39 -0.20 0.71 1.01 -1.23 -2.52 120.40 122.29 2kjk s VAL 11 Ca 0.37 0.17 -0.19 0.00 0.00 0.00 0.00 61.98 62.33 2kjk s VAL 11 Cb -0.20 -3.39 -0.16 0.00 0.00 0.00 0.00 36.38 32.63 2kjk s VAL 11 CO 0.23 0.55 0.15 0.25 0.00 0.00 0.00 175.10 176.27 2kjk h LEU 12 N 5.66 0.00 -7.07 3.92 5.85 -1.35 -3.28 115.31 119.04 2kjk h LEU 12 Ca -0.49 -0.42 -0.06 0.00 0.84 0.00 0.00 57.88 57.75 2kjk h LEU 12 Cb 1.20 0.00 -0.18 0.00 0.37 0.00 0.00 40.66 42.05 2kjk h LEU 12 CO 0.65 1.35 0.13 -0.44 -0.34 0.00 0.00 178.44 179.79 2kjk s SER 13 N -6.64 -0.58 -0.02 1.25 0.01 -1.25 -4.90 113.70 101.58 2kjk s SER 13 Ca -0.26 0.50 0.01 0.00 1.31 0.00 0.00 55.95 57.51 2kjk s SER 13 Cb 0.05 0.52 0.01 0.00 0.21 0.00 0.00 66.02 66.81 2kjk s SER 13 CO 0.52 -0.65 -0.02 0.54 0.41 0.00 0.00 173.24 174.04 2kjk s VAL 14 N -1.68 0.24 0.59 3.43 0.11 -1.26 -2.39 120.40 119.44 2kjk s VAL 14 Ca -0.09 -0.05 -0.17 0.00 -2.93 0.00 0.00 61.98 58.74 2kjk s VAL 14 Cb -0.01 -0.26 -0.03 0.00 -1.53 0.00 0.00 36.38 34.55 2kjk s VAL 14 CO 0.05 0.11 1.10 -0.54 -3.33 0.00 0.00 175.10 172.49 2kjk s LYS 15 N 0.43 3.18 -0.10 1.54 1.02 -1.05 -4.94 119.74 119.82 2kjk s LYS 15 Ca -0.04 1.41 0.15 0.00 0.02 0.00 0.00 55.97 57.51 2kjk s LYS 15 Cb -0.07 -2.00 0.61 0.00 -0.52 0.00 0.00 37.83 35.84 2kjk s LYS 15 CO -0.01 -0.95 1.48 0.39 -0.92 0.00 0.00 175.35 175.35 2kjk n GLU 16 N -1.85 3.35 -2.59 1.68 -0.58 -1.26 -4.13 120.64 115.26 2kjk n GLU 16 Ca 0.10 -2.38 -0.09 0.00 -0.42 0.00 0.00 57.16 54.38 2kjk n GLU 16 Cb 0.52 -1.82 0.04 0.00 -0.57 0.00 0.00 31.44 29.61 2kjk n GLU 16 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 2kjk n ASP 17 N 0.86 2.59 -3.98 1.62 8.00 -1.26 -4.95 116.55 119.43 2kjk n ASP 17 Ca 0.21 -2.63 -0.09 0.00 0.71 0.00 0.00 54.79 52.99 2kjk n ASP 17 Cb 0.78 -0.45 -0.10 0.00 -0.02 0.00 0.00 41.12 41.33 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 -4.03 0.13 0.53 2.53 -7.23 -1.26 -5.04 120.40 106.04 2kjk s VAL 18 Ca 0.34 -1.11 0.40 0.00 -1.81 0.00 0.00 61.98 59.80 2kjk s VAL 18 Cb 0.36 -0.68 0.60 0.00 0.56 0.00 0.00 36.38 37.23 2kjk s VAL 18 CO -0.02 -0.61 1.71 -0.65 -0.31 0.00 0.00 175.10 175.22 2kjk h PRO 19 N 4.08 0.03 0.00 4.82 0.11 -1.93 0.63 132.00 139.75 2kjk h PRO 19 Ca -0.32 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.77 2kjk h PRO 19 Cb 1.19 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 2kjk h PRO 19 CO 0.48 0.02 -0.05 0.00 -0.21 0.00 0.00 178.00 178.24 2kjk h ALA 20 N 1.30 1.29 -1.83 -0.75 0.00 -1.95 -3.41 119.26 113.91 2kjk h ALA 20 Ca 0.71 -0.05 -0.56 0.00 0.00 0.00 0.00 54.91 55.01 2kjk h ALA 20 Cb 2.74 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 20.51 2kjk h ALA 20 CO -0.06 0.07 1.42 0.00 0.00 0.00 0.00 179.25 180.68 2kjk s ALA 21 N -4.29 2.55 0.00 0.00 0.00 0.22 -0.86 121.76 119.38 2kjk s ALA 21 Ca -0.04 0.33 0.00 0.00 0.00 0.00 0.00 51.96 52.25 2kjk s ALA 21 Cb 0.13 -4.12 0.00 0.00 0.00 0.00 0.00 23.12 19.14 2kjk s ALA 21 CO 0.54 -3.10 0.00 0.41 0.00 0.00 0.00 175.76 173.60 2kjk n GLY 22 N 5.67 0.66 0.88 0.00 0.00 -1.26 -4.92 105.19 106.21 2kjk n GLY 22 Ca 0.27 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.25 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 -1.19 0.23 -4.21 -0.61 -0.00 -0.04 -5.07 119.36 108.47 2kjk n ILE 23 Ca 0.00 -0.05 -0.29 0.00 -0.00 0.00 0.00 62.75 62.41 2kjk n ILE 23 Cb 0.00 -1.56 -0.09 0.00 -0.00 0.00 0.00 39.64 37.99 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 -6.23 3.14 0.07 1.39 1.43 -0.48 -4.99 118.68 113.00 2kjk s LEU 24 Ca -0.05 -0.35 -0.07 0.00 -1.03 0.00 0.00 54.13 52.62 2kjk s LEU 24 Cb 0.02 -1.91 -0.01 0.00 0.03 0.00 0.00 46.19 44.32 2kjk s LEU 24 CO 0.07 0.17 0.15 -1.00 0.23 0.00 0.00 176.35 175.96 2kjk s HIS 25 N -1.29 0.20 0.11 0.29 3.76 -1.26 -4.72 115.29 112.37 2kjk s HIS 25 Ca 0.23 -0.60 -0.31 0.00 -0.15 0.00 0.00 55.06 54.23 2kjk s HIS 25 Cb -0.11 -0.12 -0.11 0.00 1.11 0.00 0.00 32.58 33.36 2kjk s HIS 25 CO 0.15 -0.48 1.85 0.00 -0.85 0.00 0.00 174.74 175.41 2kjk n ALA 26 N 0.19 2.06 -0.01 -1.40 0.00 -1.26 -1.27 120.51 118.82 2kjk n ALA 26 Ca -0.16 0.31 0.00 0.00 0.00 0.00 0.00 53.44 53.59 2kjk n ALA 26 Cb 0.61 -2.59 0.00 0.00 0.00 0.00 0.00 19.45 17.47 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 4.25 0.31 3.77 0.00 0.00 -1.24 -5.01 105.19 107.26 2kjk n GLY 27 Ca 0.18 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.57 7.12 -0.19 1.61 1.11 -0.39 -4.85 116.67 118.51 2kjk s ASP 28 Ca 0.00 2.18 -0.01 0.00 0.18 0.00 0.00 52.55 54.89 2kjk s ASP 28 Cb 0.00 -2.61 0.00 0.00 1.07 0.00 0.00 42.92 41.38 2kjk s ASP 28 CO 0.00 -0.24 -0.13 -0.76 1.18 0.00 0.00 175.17 175.23 2kjk s LEU 29 N -1.82 2.51 -0.03 1.23 1.43 -0.81 -3.56 118.68 117.64 2kjk s LEU 29 Ca 0.49 -0.51 -0.17 0.00 -1.03 0.00 0.00 54.13 52.91 2kjk s LEU 29 Cb -0.28 -1.60 -0.05 0.00 0.03 0.00 0.00 46.19 44.28 2kjk s LEU 29 CO 0.36 0.01 0.48 -0.63 0.23 0.00 0.00 176.35 176.80 2kjk s ILE 30 N 1.27 5.02 0.00 -0.59 1.01 -1.20 -0.90 121.20 125.81 2kjk s ILE 30 Ca 0.03 0.98 0.00 0.00 0.00 0.00 0.00 60.65 61.66 2kjk s ILE 30 Cb -0.14 -3.80 0.00 0.00 0.01 0.00 0.00 42.46 38.53 2kjk s ILE 30 CO -0.06 0.47 0.00 0.35 0.00 0.00 0.00 174.94 175.70 2kjk n THR 31 N 2.55 0.00 -3.70 2.92 -2.24 -1.22 -2.57 114.28 110.02 2kjk n THR 31 Ca -0.10 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.54 2kjk n THR 31 Cb 0.52 0.00 -0.08 0.00 -2.10 0.00 0.00 70.33 68.67 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 -1.69 0.70 -0.01 -0.78 2.12 -1.22 -5.08 118.70 112.74 2kjk s GLU 32 Ca 0.00 0.12 0.01 0.00 0.36 0.00 0.00 54.97 55.46 2kjk s GLU 32 Cb 0.00 0.32 0.00 0.00 0.26 0.00 0.00 34.13 34.72 2kjk s GLU 32 CO 0.00 -0.18 -0.05 0.42 -0.54 0.00 0.00 175.26 174.92 2kjk s ILE 33 N -0.87 0.41 -0.22 -3.70 1.09 -1.26 -2.22 121.20 114.42 2kjk s ILE 33 Ca -0.09 -0.17 0.00 0.00 -1.10 0.00 0.00 60.65 59.28 2kjk s ILE 33 Cb -0.04 -0.38 0.00 0.00 -1.06 0.00 0.00 42.46 40.99 2kjk s ILE 33 CO 0.04 0.14 0.00 0.47 -0.10 0.00 0.00 174.94 175.49 2kjk n ASP 34 N 3.27 -0.77 -1.00 3.58 8.00 0.13 0.15 116.55 129.91 2kjk n ASP 34 Ca -0.17 0.05 -0.13 0.00 0.71 0.00 0.00 54.79 55.25 2kjk n ASP 34 Cb 0.56 -1.05 -0.06 0.00 -0.02 0.00 0.00 41.12 40.56 2kjk n ASP 34 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kjk n GLY 35 N -0.00 1.33 3.91 0.44 0.00 -1.26 -4.98 105.19 104.62 2kjk n GLY 35 Ca -0.02 -0.19 -0.28 0.00 0.00 0.00 0.00 46.02 45.53 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 -3.01 2.61 0.58 1.61 -2.07 0.12 -5.08 119.66 114.42 2kjk s GLN 36 Ca 0.00 0.13 -0.08 0.00 -1.82 0.00 0.00 55.36 53.59 2kjk s GLN 36 Cb 0.00 -2.12 -0.02 0.00 -1.09 0.00 0.00 33.01 29.78 2kjk s GLN 36 CO 0.00 -1.06 0.93 -1.12 -1.32 0.00 0.00 175.29 172.72 2kjk s SER 37 N -4.41 5.99 0.04 12.60 0.01 -1.26 -4.67 113.70 122.00 2kjk s SER 37 Ca 0.58 1.06 -0.12 0.00 1.31 0.00 0.00 55.95 58.78 2kjk s SER 37 Cb -0.11 -2.15 0.04 0.00 0.21 0.00 0.00 66.02 64.01 2kjk s SER 37 CO 0.48 -0.89 0.54 2.22 0.41 0.00 0.00 173.24 176.00 2kjk n PHE 38 N -2.59 -0.61 0.02 2.43 1.16 -1.26 -5.04 117.46 111.56 2kjk n PHE 38 Ca 0.04 -0.47 0.00 0.00 -1.87 0.00 0.00 57.45 55.15 2kjk n PHE 38 Cb 0.56 0.22 0.00 0.00 -1.61 0.00 0.00 39.48 38.65 2kjk n PHE 38 CO 0.00 0.00 0.00 1.17 -1.87 0.00 0.00 176.76 176.06 2kjk n LYS 39 N -0.38 0.00 -3.30 3.97 4.81 -1.26 -5.14 118.16 116.86 2kjk n LYS 39 Ca 0.00 0.00 -0.20 0.00 -0.87 0.00 0.00 58.31 57.25 2kjk n LYS 39 Cb 0.27 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.32 2kjk n LYS 39 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 2kjk s SER 40 N -3.86 5.89 0.51 3.14 0.01 -1.26 -4.99 113.70 113.14 2kjk s SER 40 Ca 0.00 -0.10 0.16 0.00 1.31 0.00 0.00 55.95 57.33 2kjk s SER 40 Cb 0.00 -1.24 1.25 0.00 0.21 0.00 0.00 66.02 66.24 2kjk s SER 40 CO 0.00 -0.54 2.13 0.77 0.41 0.00 0.00 173.24 176.01 2kjk h SER 41 N 0.73 0.00 0.14 2.44 4.64 -1.98 -0.60 113.55 118.93 2kjk h SER 41 Ca -0.45 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 60.82 2kjk h SER 41 Cb 1.26 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.34 2kjk h SER 41 CO 0.53 0.03 -0.18 -0.61 -0.87 0.00 0.00 176.83 175.73 2kjk h GLN 42 N 0.00 0.08 0.00 4.77 4.15 -2.00 -2.24 115.11 119.87 2kjk h GLN 42 Ca -0.00 -0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.40 2kjk h GLN 42 Cb 0.05 -0.01 -0.00 0.00 0.21 0.00 0.00 27.48 27.73 2kjk h GLN 42 CO 0.00 0.26 -0.01 0.93 -1.93 0.00 0.00 178.83 178.09 2kjk h GLU 43 N 0.08 0.00 0.04 1.69 4.39 -1.48 -1.99 114.58 117.31 2kjk h GLU 43 Ca 0.02 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.71 2kjk h GLU 43 Cb 0.37 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.02 2kjk h GLU 43 CO 0.02 0.01 -0.02 0.35 -1.16 0.00 0.00 179.01 178.22 2kjk h PHE 44 N 0.00 -0.06 -0.23 4.33 3.57 -1.50 -2.90 116.94 120.16 2kjk h PHE 44 Ca -0.00 -0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.57 2kjk h PHE 44 Cb 0.03 0.02 -0.01 0.00 2.79 0.00 0.00 35.95 38.77 2kjk h PHE 44 CO 0.00 0.51 0.18 0.82 -2.23 0.00 0.00 178.31 177.59 2kjk h ILE 45 N -0.67 0.76 -0.13 1.41 5.03 -1.49 0.51 117.51 122.93 2kjk h ILE 45 Ca -0.01 0.00 -0.14 0.00 -0.12 0.00 0.00 64.86 64.60 2kjk h ILE 45 Cb 0.59 0.87 -0.01 0.00 -3.03 0.00 0.00 36.82 35.24 2kjk h ILE 45 CO 0.01 0.00 -0.51 0.44 -0.68 0.00 0.00 178.15 177.41 2kjk h ASP 46 N 0.00 0.38 0.12 1.72 3.32 -1.30 -1.39 116.42 119.26 2kjk h ASP 46 Ca 0.11 -0.19 -0.01 0.00 0.02 0.00 0.00 57.03 56.96 2kjk h ASP 46 Cb 0.47 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 39.91 2kjk h ASP 46 CO -0.00 0.82 -0.06 0.22 -1.72 0.00 0.00 179.24 178.51 2kjk h TYR 47 N 0.27 -0.15 -0.54 4.55 3.20 -0.69 -3.15 116.97 120.46 2kjk h TYR 47 Ca 0.01 -0.00 -0.11 0.00 3.14 0.00 0.00 58.73 61.76 2kjk h TYR 47 Cb 1.00 0.05 -0.02 0.00 1.54 0.00 0.00 36.73 39.30 2kjk h TYR 47 CO 0.03 0.28 -0.10 -0.84 -1.64 0.00 0.00 178.16 175.88 2kjk h ILE 48 N -0.63 1.27 0.00 1.81 3.07 -1.57 -2.47 117.51 118.99 2kjk h ILE 48 Ca -0.02 -1.26 0.00 0.00 1.55 0.00 0.00 64.86 65.14 2kjk h ILE 48 Cb 0.49 0.96 0.00 0.00 -0.27 0.00 0.00 36.82 38.00 2kjk h ILE 48 CO 0.03 0.44 0.01 1.57 -1.05 0.00 0.00 178.15 179.16 2kjk n HIS 49 N -4.15 0.56 -0.22 0.16 -0.00 -0.53 -4.45 115.22 106.59 2kjk n HIS 49 Ca 0.02 0.29 0.00 0.00 0.46 0.00 0.00 57.72 58.49 2kjk n HIS 49 Cb 0.40 -0.96 0.00 0.00 -0.12 0.00 0.00 29.99 29.31 2kjk n HIS 49 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2kjk n SER 50 N -2.08 0.00 -0.40 0.26 2.88 -0.93 -4.69 113.62 108.66 2kjk n SER 50 Ca -0.01 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.53 2kjk n SER 50 Cb 0.04 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.50 2kjk n SER 50 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 2kjk n LYS 51 N 0.00 0.00 -4.20 -1.46 4.76 -1.26 -4.47 118.16 111.53 2kjk n LYS 51 Ca 0.00 0.00 -0.16 0.00 -2.87 0.00 0.00 58.31 55.28 2kjk n LYS 51 Cb 0.00 0.00 -0.11 0.00 -1.84 0.00 0.00 35.03 33.08 2kjk n LYS 51 CO 0.00 0.00 0.00 -1.59 -1.37 0.00 0.00 177.40 174.44 2kjk s LYS 52 N 0.00 0.91 0.45 1.97 -2.85 -1.26 -4.76 119.74 114.20 2kjk s LYS 52 Ca 0.00 -1.18 -0.25 0.00 -1.00 0.00 0.00 55.97 53.53 2kjk s LYS 52 Cb 0.00 -0.68 -0.08 0.00 -2.06 0.00 0.00 37.83 35.00 2kjk s LYS 52 CO 0.00 0.12 1.44 0.28 0.10 0.00 0.00 175.35 177.29 2kjk n VAL 53 N 0.57 2.76 0.00 1.79 0.31 -1.26 -2.71 118.33 119.79 2kjk n VAL 53 Ca -0.16 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.67 2kjk n VAL 53 Cb 0.57 -1.86 0.00 0.00 -0.91 0.00 0.00 33.84 31.64 2kjk n VAL 53 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2kjk n GLY 54 N 0.57 3.33 1.36 2.92 0.00 -1.23 -5.03 105.19 107.11 2kjk n GLY 54 Ca 0.05 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.94 2kjk n GLY 54 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kjk n ASP 55 N 0.00 -2.63 -3.77 1.61 8.00 -1.10 -4.68 116.55 113.98 2kjk n ASP 55 Ca 0.00 -0.45 -0.13 0.00 0.71 0.00 0.00 54.79 54.92 2kjk n ASP 55 Cb 0.00 -0.42 -0.10 0.00 -0.02 0.00 0.00 41.12 40.58 2kjk n ASP 55 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 2kjk s THR 56 N -1.53 0.03 0.14 -3.53 -1.32 -1.26 -2.56 115.64 105.61 2kjk s THR 56 Ca 0.28 -0.28 -0.02 0.00 -1.21 0.00 0.00 61.69 60.47 2kjk s THR 56 Cb -0.05 -0.53 -0.04 0.00 -1.51 0.00 0.00 72.50 70.38 2kjk s THR 56 CO 0.23 -0.15 0.08 0.68 -2.21 0.00 0.00 174.62 173.25 2kjk s VAL 57 N -0.66 0.09 -0.18 5.08 -7.23 -1.21 -5.02 120.40 111.27 2kjk s VAL 57 Ca -0.08 -1.88 0.01 0.00 -1.81 0.00 0.00 61.98 58.23 2kjk s VAL 57 Cb -0.04 -2.07 0.02 0.00 0.56 0.00 0.00 36.38 34.84 2kjk s VAL 57 CO 0.02 -0.40 -0.19 -0.75 -0.31 0.00 0.00 175.10 173.47 2kjk s LYS 58 N -4.05 3.01 0.03 4.82 2.20 -1.26 -3.00 119.74 121.48 2kjk s LYS 58 Ca 0.25 -0.82 0.00 0.00 -0.36 0.00 0.00 55.97 55.04 2kjk s LYS 58 Cb 0.07 -2.59 -0.04 0.00 -1.51 0.00 0.00 37.83 33.76 2kjk s LYS 58 CO 0.03 -0.21 0.10 -1.50 -0.36 0.00 0.00 175.35 173.41 2kjk s ILE 59 N 1.29 4.81 -0.13 5.43 2.07 -0.73 0.22 121.20 134.16 2kjk s ILE 59 Ca 0.05 -0.49 -0.01 0.00 -1.41 0.00 0.00 60.65 58.79 2kjk s ILE 59 Cb -0.13 -3.25 0.03 0.00 0.13 0.00 0.00 42.46 39.24 2kjk s ILE 59 CO -0.13 0.26 -0.04 -0.75 -1.91 0.00 0.00 174.94 172.37 2kjk s LYS 60 N -2.03 1.23 0.17 3.50 2.20 -0.94 -3.06 119.74 120.81 2kjk s LYS 60 Ca 0.26 -0.30 0.01 0.00 -0.36 0.00 0.00 55.97 55.59 2kjk s LYS 60 Cb -0.12 -1.67 -0.04 0.00 -1.51 0.00 0.00 37.83 34.48 2kjk s LYS 60 CO 0.18 -0.37 0.03 1.52 -0.36 0.00 0.00 175.35 176.35 2kjk s TYR 61 N 1.75 1.13 -0.02 4.03 1.13 -1.21 -3.39 117.35 120.76 2kjk s TYR 61 Ca 0.03 -1.11 0.07 0.00 -1.41 0.00 0.00 57.07 54.65 2kjk s TYR 61 Cb -0.14 -0.64 -0.02 0.00 -1.10 0.00 0.00 41.96 40.06 2kjk s TYR 61 CO -0.07 -0.33 -0.24 0.15 -2.51 0.00 0.00 175.55 172.55 2kjk s LYS 62 N -3.97 2.05 -0.30 -3.49 1.02 -0.08 -3.23 119.74 111.74 2kjk s LYS 62 Ca 0.26 -0.87 -0.00 0.00 0.02 0.00 0.00 55.97 55.37 2kjk s LYS 62 Cb 0.07 -1.94 0.10 0.00 -0.52 0.00 0.00 37.83 35.53 2kjk s LYS 62 CO 0.04 0.50 0.08 -1.58 -0.92 0.00 0.00 175.35 173.47 2kjk s HIS 63 N -0.50 1.90 0.00 3.18 2.46 -0.87 -1.92 115.29 119.54 2kjk s HIS 63 Ca 0.07 -1.80 0.00 0.00 0.47 0.00 0.00 55.06 53.80 2kjk s HIS 63 Cb -0.10 -1.78 0.00 0.00 -0.13 0.00 0.00 32.58 30.57 2kjk s HIS 63 CO -0.00 -0.86 0.00 0.41 -2.47 0.00 0.00 174.74 171.82 2kjk n GLY 64 N 4.79 1.44 0.58 1.59 0.00 -1.26 -0.94 105.19 111.40 2kjk n GLY 64 Ca -0.02 0.37 0.06 0.00 0.00 0.00 0.00 46.02 46.42 2kjk n GLY 64 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2kjk n ASN 65 N 11.78 3.04 -3.87 1.61 4.05 -1.26 -4.94 115.26 125.68 2kjk n ASN 65 Ca 0.00 -2.39 -0.27 0.00 0.45 0.00 0.00 54.58 52.37 2kjk n ASN 65 Cb 0.00 -0.31 -0.17 0.00 1.23 0.00 0.00 39.78 40.54 2kjk n ASN 65 CO 0.00 0.00 0.00 -0.75 -3.05 0.00 0.00 177.26 173.46 2kjk s LYS 66 N -1.69 1.28 -0.15 1.20 2.20 -0.12 -5.13 119.74 117.34 2kjk s LYS 66 Ca 0.26 -0.39 -0.08 0.00 -0.36 0.00 0.00 55.97 55.41 2kjk s LYS 66 Cb 0.18 -1.82 -0.04 0.00 -1.51 0.00 0.00 37.83 34.64 2kjk s LYS 66 CO 0.11 -0.41 0.12 -0.80 -0.36 0.00 0.00 175.35 174.01 2kjk s ASN 67 N 1.71 6.18 0.20 1.43 0.01 -1.26 -2.05 114.94 121.15 2kjk s ASN 67 Ca 0.02 0.33 0.01 0.00 -0.71 0.00 0.00 52.86 52.51 2kjk s ASN 67 Cb -0.15 -2.02 -0.05 0.00 0.41 0.00 0.00 41.25 39.44 2kjk s ASN 67 CO -0.08 0.31 0.04 -1.61 -1.51 0.00 0.00 177.10 174.26 2kjk s GLU 68 N -0.43 1.19 -0.02 -0.60 2.02 -1.20 -5.01 118.70 114.66 2kjk s GLU 68 Ca 0.11 -1.60 -0.02 0.00 0.02 0.00 0.00 54.97 53.49 2kjk s GLU 68 Cb -0.12 -0.19 0.00 0.00 0.10 0.00 0.00 34.13 33.93 2kjk s GLU 68 CO 0.02 -0.21 0.04 -1.83 0.02 0.00 0.00 175.26 173.30 2kjk s GLU 69 N -3.98 0.07 0.04 1.61 1.03 -1.26 -3.33 118.70 112.87 2kjk s GLU 69 Ca 0.29 0.03 -0.14 0.00 0.03 0.00 0.00 54.97 55.19 2kjk s GLU 69 Cb 0.07 0.03 0.02 0.00 -0.80 0.00 0.00 34.13 33.45 2kjk s GLU 69 CO 0.07 -0.01 0.30 0.00 -1.33 0.00 0.00 175.26 174.30 2kjk s ALA 70 N -0.04 -0.69 -0.04 -0.84 0.00 -1.17 -5.02 121.76 113.95 2kjk s ALA 70 Ca -0.01 0.02 0.05 0.00 0.00 0.00 0.00 51.96 52.02 2kjk s ALA 70 Cb -0.01 0.31 -0.02 0.00 0.00 0.00 0.00 23.12 23.40 2kjk s ALA 70 CO 0.00 -0.40 -0.18 -1.12 0.00 0.00 0.00 175.76 174.06 2kjk s SER 71 N -2.02 3.74 0.03 0.00 0.01 -1.26 -1.77 113.70 112.42 2kjk s SER 71 Ca -0.05 -0.28 0.02 0.00 1.31 0.00 0.00 55.95 56.94 2kjk s SER 71 Cb -0.01 -0.72 -0.02 0.00 0.21 0.00 0.00 66.02 65.48 2kjk s SER 71 CO -0.03 0.33 -0.06 0.27 0.41 0.00 0.00 173.24 174.16 2kjk s ILE 72 N -0.67 0.44 0.17 1.44 -0.00 -1.16 -5.00 121.20 116.41 2kjk s ILE 72 Ca 0.10 -0.78 -0.27 0.00 -0.00 0.00 0.00 60.65 59.70 2kjk s ILE 72 Cb -0.11 -0.48 -0.08 0.00 -0.00 0.00 0.00 42.46 41.80 2kjk s ILE 72 CO 0.00 -0.24 0.85 -0.75 -0.00 0.00 0.00 174.94 174.80 2kjk s LYS 73 N -1.10 4.67 0.48 0.37 2.20 -1.26 -3.30 119.74 121.79 2kjk s LYS 73 Ca -0.07 1.29 -0.23 0.00 -0.36 0.00 0.00 55.97 56.60 2kjk s LYS 73 Cb -0.07 -3.29 -0.07 0.00 -1.51 0.00 0.00 37.83 32.89 2kjk s LYS 73 CO 0.00 0.48 1.22 -0.51 -0.36 0.00 0.00 175.35 176.18 2kjk s LEU 74 N -0.90 3.96 0.06 5.43 2.01 -1.06 -4.91 118.68 123.27 2kjk s LEU 74 Ca 0.39 2.43 -0.02 0.00 0.01 0.00 0.00 54.13 56.94 2kjk s LEU 74 Cb -0.24 -4.26 -0.04 0.00 0.01 0.00 0.00 46.19 41.67 2kjk s LEU 74 CO 0.28 -1.10 0.00 0.42 1.01 0.00 0.00 176.35 176.96 2kjk s THR 75 N -1.48 0.21 0.04 5.49 -4.23 -1.24 -3.49 115.64 110.94 2kjk s THR 75 Ca 0.66 -1.73 -0.30 0.00 -1.18 0.00 0.00 61.69 59.14 2kjk s THR 75 Cb -0.32 -1.51 -0.04 0.00 1.34 0.00 0.00 72.50 71.98 2kjk s THR 75 CO 0.38 -0.95 0.96 0.00 -0.54 0.00 0.00 174.62 174.48 2kjk s ALA 76 N -3.91 3.20 0.00 3.99 0.00 -1.26 -1.99 121.76 121.79 2kjk s ALA 76 Ca 0.07 0.53 0.00 0.00 0.00 0.00 0.00 51.96 52.56 2kjk s ALA 76 Cb 0.08 -3.30 0.00 0.00 0.00 0.00 0.00 23.12 19.90 2kjk s ALA 76 CO -0.10 -0.15 0.00 0.44 0.00 0.00 0.00 175.76 175.95 2kjk n ILE 77 N 3.48 0.00 -3.94 0.00 -5.35 -1.24 -5.00 119.36 107.32 2kjk n ILE 77 Ca 0.04 0.00 -0.24 0.00 -0.27 0.00 0.00 62.75 62.28 2kjk n ILE 77 Cb 0.50 -0.90 -0.03 0.00 -1.74 0.00 0.00 39.64 37.48 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 -4.43 6.33 0.49 7.28 2.15 -1.26 -4.99 116.67 122.25 2kjk s ASP 78 Ca 0.00 0.14 0.30 0.00 0.43 0.00 0.00 52.55 53.42 2kjk s ASP 78 Cb 0.00 -1.90 1.40 0.00 -0.30 0.00 0.00 42.92 42.12 2kjk s ASP 78 CO 0.00 -0.00 1.79 0.11 -0.17 0.00 0.00 175.17 176.90 2kjk h LYS 79 N 1.73 0.13 -0.31 4.34 1.79 -1.98 0.66 116.57 122.94 2kjk h LYS 79 Ca -0.50 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 57.96 2kjk h LYS 79 Cb 1.21 -0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.83 2kjk h LYS 79 CO 0.65 0.09 0.00 1.63 -1.08 0.00 0.00 179.45 180.74 2kjk n LYS 80 N -4.35 1.31 -3.65 3.15 5.02 -1.26 -4.88 118.16 113.49 2kjk n LYS 80 Ca 0.25 -0.38 -0.22 0.00 -2.02 0.00 0.00 58.31 55.94 2kjk n LYS 80 Cb 1.11 -1.21 0.05 0.00 -0.02 0.00 0.00 35.03 34.97 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 0.52 -0.37 3.66 0.72 0.00 0.23 -4.93 105.19 105.03 2kjk n GLY 81 Ca 0.03 0.14 -0.43 0.00 0.00 0.00 0.00 46.02 45.77 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 -3.49 4.68 0.21 2.61 2.01 -1.25 -4.82 115.64 115.58 2kjk s THR 82 Ca 0.17 2.02 -0.32 0.00 0.31 0.00 0.00 61.69 63.87 2kjk s THR 82 Cb -0.08 -4.30 -0.13 0.00 0.01 0.00 0.00 72.50 67.99 2kjk s THR 82 CO 0.78 -0.17 1.53 -2.65 -0.69 0.00 0.00 174.62 173.43 2kjk n PRO 83 N 6.24 2.23 0.00 4.92 -0.02 -1.26 -3.69 135.00 143.41 2kjk n PRO 83 Ca 0.12 0.80 0.00 0.00 -2.02 0.00 0.00 63.50 62.40 2kjk n PRO 83 Cb 0.46 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.41 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 2.85 -0.29 3.02 -1.23 0.00 -0.84 -4.29 105.19 104.40 2kjk n GLY 84 Ca 0.14 -1.47 -0.17 0.00 0.00 0.00 0.00 46.02 44.51 2kjk n GLY 84 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 2kjk n ILE 85 N -1.25 0.00 -3.40 -0.61 -0.00 -1.26 -3.66 119.36 109.18 2kjk n ILE 85 Ca 0.00 -1.59 -0.41 0.00 -0.00 0.00 0.00 62.75 60.75 2kjk n ILE 85 Cb 0.00 -0.43 -0.02 0.00 -0.00 0.00 0.00 39.64 39.19 2kjk n ILE 85 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 2kjk n GLY 86 N -0.39 4.32 3.17 3.28 0.00 -1.26 -4.94 105.19 109.37 2kjk n GLY 86 Ca 0.07 -2.61 -0.10 0.00 0.00 0.00 0.00 46.02 43.38 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 -1.53 0.35 -0.07 -0.61 -4.36 -1.26 -2.52 121.20 111.20 2kjk s ILE 87 Ca 0.30 -1.91 0.01 0.00 -0.26 0.00 0.00 60.65 58.79 2kjk s ILE 87 Cb -0.07 -1.92 0.02 0.00 1.25 0.00 0.00 42.46 41.74 2kjk s ILE 87 CO -0.07 -0.62 -0.10 -0.89 0.24 0.00 0.00 174.94 173.50 2kjk s THR 88 N -3.86 0.98 0.03 8.37 2.01 -1.01 -5.02 115.64 117.14 2kjk s THR 88 Ca 0.19 -0.36 0.04 0.00 0.31 0.00 0.00 61.69 61.87 2kjk s THR 88 Cb 0.07 -0.93 -0.04 0.00 0.01 0.00 0.00 72.50 71.61 2kjk s THR 88 CO -0.01 0.33 -0.05 -0.76 -0.69 0.00 0.00 174.62 173.44 2kjk s LEU 89 N 0.91 3.25 0.44 4.42 1.43 -1.26 -0.84 118.68 127.03 2kjk s LEU 89 Ca -0.10 -0.17 0.07 0.00 -1.03 0.00 0.00 54.13 52.90 2kjk s LEU 89 Cb -0.15 -1.91 -0.01 0.00 0.03 0.00 0.00 46.19 44.15 2kjk s LEU 89 CO 0.01 0.25 0.40 0.68 0.23 0.00 0.00 176.35 177.91 2kjk s VAL 90 N -1.10 2.49 -0.09 -1.59 -7.23 -1.05 -4.94 120.40 106.90 2kjk s VAL 90 Ca 0.20 -1.35 0.03 0.00 -1.81 0.00 0.00 61.98 59.05 2kjk s VAL 90 Cb -0.11 -2.84 0.10 0.00 0.56 0.00 0.00 36.38 34.09 2kjk s VAL 90 CO 0.11 0.00 1.00 -0.67 -0.31 0.00 0.00 175.10 175.23 2kjk n ASP 91 N -1.61 -0.96 -1.39 4.85 2.03 -1.26 -4.51 116.55 113.71 2kjk n ASP 91 Ca 0.03 -1.78 0.17 0.00 0.52 0.00 0.00 54.79 53.73 2kjk n ASP 91 Cb 0.62 0.35 -0.08 0.00 -0.72 0.00 0.00 41.12 41.29 2kjk n ASP 91 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 2kjk n ASP 92 N -0.39 -7.63 0.00 1.67 2.03 -1.26 -4.66 116.55 106.31 2kjk n ASP 92 Ca -0.21 1.19 0.00 0.00 0.52 0.00 0.00 54.79 56.29 2kjk n ASP 92 Cb 0.69 -4.65 0.00 0.00 -0.72 0.00 0.00 41.12 36.43 2kjk n ASP 92 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 2kjk n LEU 93 N -4.22 0.89 0.09 -2.67 4.77 -1.26 -4.74 117.00 109.87 2kjk n LEU 93 Ca -0.07 0.00 -0.17 0.00 -0.03 0.00 0.00 56.01 55.74 2kjk n LEU 93 Cb 0.66 -1.73 -0.10 0.00 -2.33 0.00 0.00 43.42 39.91 2kjk n LEU 93 CO 0.03 -0.63 0.02 -0.08 -1.33 0.00 0.00 177.39 175.40 2kjk h GLU 94 N 0.00 0.41 0.00 3.23 4.57 -1.88 -3.19 114.58 117.73 2kjk h GLU 94 Ca 0.00 -0.56 0.00 0.00 -1.18 0.00 0.00 59.36 57.62 2kjk h GLU 94 Cb 0.37 0.19 0.00 0.00 -0.16 0.00 0.00 28.75 29.15 2kjk h GLU 94 CO 0.00 1.23 -0.78 1.25 -1.18 0.00 0.00 179.01 179.53 2kjk h HIS 95 N 0.18 0.00 0.00 0.92 2.76 -1.99 -3.40 115.15 113.62 2kjk h HIS 95 Ca -0.13 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.04 2kjk h HIS 95 Cb 1.83 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.79 2kjk h HIS 95 CO 0.08 0.00 0.00 0.72 -1.30 0.00 0.00 177.93 177.43 2kjk n HIS 96 N -2.77 0.00 -1.79 5.26 8.25 -1.24 -4.86 115.22 118.07 2kjk n HIS 96 Ca 0.01 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.16 2kjk n HIS 96 Cb 0.54 -0.44 0.03 0.00 1.12 0.00 0.00 29.99 31.24 2kjk n HIS 96 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2kjk s HIS 97 N -1.82 3.40 -0.40 4.41 3.76 -1.20 -5.03 115.29 118.41 2kjk s HIS 97 Ca 0.00 1.25 0.07 0.00 -0.15 0.00 0.00 55.06 56.23 2kjk s HIS 97 Cb 0.00 -2.86 0.34 0.00 1.11 0.00 0.00 32.58 31.17 2kjk s HIS 97 CO 0.00 -0.99 1.28 1.58 -0.85 0.00 0.00 174.74 175.76 2kjk n HIS 98 N -2.93 -2.29 -0.21 1.40 -0.00 -1.26 -4.82 115.22 105.10 2kjk n HIS 98 Ca 0.07 -1.81 -0.09 0.00 0.46 0.00 0.00 57.72 56.35 2kjk n HIS 98 Cb 0.55 1.56 0.02 0.00 -0.12 0.00 0.00 29.99 32.00 2kjk n HIS 98 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2kjk h HIS 99 N 2.15 1.16 0.00 1.57 3.86 -1.98 -3.55 115.15 118.36 2kjk h HIS 99 Ca -0.27 -0.20 0.00 0.00 -1.16 0.00 0.00 60.37 58.74 2kjk h HIS 99 Cb 1.25 -0.30 0.00 0.00 1.06 0.00 0.00 27.41 29.41 2kjk h HIS 99 CO 0.15 1.02 0.00 -2.39 0.86 0.00 0.00 177.93 177.57