#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 3.54 -1.38 3.17 1.01 -1.26 -4.87 120.40 120.61 2kjk s VAL 2 Ca 0.00 -0.14 -0.08 0.00 0.00 0.00 0.00 61.98 61.77 2kjk s VAL 2 Cb 0.00 -4.31 0.08 0.00 0.00 0.00 0.00 36.38 32.15 2kjk s VAL 2 CO 0.00 -1.25 2.37 0.29 0.00 0.00 0.00 175.10 176.51 2kjk n LYS 3 N 9.05 4.07 -2.11 2.72 5.02 -1.26 -4.98 118.16 130.68 2kjk n LYS 3 Ca 0.27 -3.17 -0.41 0.00 -2.02 0.00 0.00 58.31 52.98 2kjk n LYS 3 Cb 0.50 -2.78 -0.02 0.00 -0.02 0.00 0.00 35.03 32.70 2kjk n LYS 3 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 2kjk s VAL 4 N 0.17 2.80 0.27 -0.18 0.11 -1.26 -5.02 120.40 117.28 2kjk s VAL 4 Ca 0.53 0.73 0.05 0.00 -2.93 0.00 0.00 61.98 60.36 2kjk s VAL 4 Cb 0.16 -3.47 -0.03 0.00 -1.53 0.00 0.00 36.38 31.52 2kjk s VAL 4 CO -0.06 0.14 0.40 0.42 -3.33 0.00 0.00 175.10 172.67 2kjk s THR 5 N -0.55 5.08 -0.38 5.04 -4.23 -1.26 -5.05 115.64 114.29 2kjk s THR 5 Ca 0.54 -0.92 0.05 0.00 -1.18 0.00 0.00 61.69 60.17 2kjk s THR 5 Cb -0.40 -3.80 0.28 0.00 1.34 0.00 0.00 72.50 69.92 2kjk s THR 5 CO 0.47 -0.33 1.24 0.00 -0.54 0.00 0.00 174.62 175.45 2kjk n TYR 6 N -1.49 -1.56 -3.10 3.99 9.36 -1.26 -5.07 117.16 118.03 2kjk n TYR 6 Ca -0.07 -1.39 -0.15 0.00 3.32 0.00 0.00 57.90 59.61 2kjk n TYR 6 Cb 0.57 1.41 -0.05 0.00 -0.63 0.00 0.00 39.34 40.64 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 -0.72 0.03 0.00 2.98 2.15 -1.26 -5.14 116.67 114.72 2kjk s ASP 7 Ca 0.17 -2.26 0.00 0.00 0.43 0.00 0.00 52.55 50.89 2kjk s ASP 7 Cb 0.26 0.77 0.00 0.00 -0.30 0.00 0.00 42.92 43.66 2kjk s ASP 7 CO -0.09 -0.13 0.00 0.61 -0.17 0.00 0.00 175.17 175.40 2kjk n GLY 8 N 3.07 1.12 3.09 2.66 0.00 -1.26 -5.01 105.19 108.85 2kjk n GLY 8 Ca 0.22 -1.56 -0.25 0.00 0.00 0.00 0.00 46.02 44.44 2kjk n GLY 8 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kjk s VAL 9 N 0.68 1.24 0.24 1.61 0.11 -1.22 -4.92 120.40 118.14 2kjk s VAL 9 Ca 0.00 -0.60 -0.11 0.00 -2.93 0.00 0.00 61.98 58.34 2kjk s VAL 9 Cb 0.00 -1.08 -0.08 0.00 -1.53 0.00 0.00 36.38 33.70 2kjk s VAL 9 CO 0.00 0.36 0.60 -0.31 -3.33 0.00 0.00 175.10 172.42 2kjk s TYR 10 N 0.17 3.43 -0.20 1.54 2.02 -1.26 -3.38 117.35 119.68 2kjk s TYR 10 Ca -0.05 0.98 -0.12 0.00 -0.37 0.00 0.00 57.07 57.51 2kjk s TYR 10 Cb -0.11 -2.34 -0.05 0.00 -0.40 0.00 0.00 41.96 39.06 2kjk s TYR 10 CO 0.02 0.24 0.21 0.08 -1.57 0.00 0.00 175.55 174.53 2kjk s VAL 11 N -1.82 5.35 0.08 0.71 1.01 -1.23 -1.49 120.40 123.01 2kjk s VAL 11 Ca 0.48 0.34 -0.14 0.00 0.00 0.00 0.00 61.98 62.67 2kjk s VAL 11 Cb -0.11 -3.55 -0.23 0.00 0.00 0.00 0.00 36.38 32.49 2kjk s VAL 11 CO 0.20 0.39 1.20 0.25 0.00 0.00 0.00 175.10 177.14 2kjk h LEU 12 N 6.91 0.91 -7.07 3.92 5.85 -0.66 -3.29 115.31 121.88 2kjk h LEU 12 Ca -0.40 -0.73 0.12 0.00 0.84 0.00 0.00 57.88 57.72 2kjk h LEU 12 Cb 1.16 -0.28 -0.15 0.00 0.37 0.00 0.00 40.66 41.76 2kjk h LEU 12 CO 0.74 1.53 0.51 -0.55 -0.34 0.00 0.00 178.44 180.32 2kjk s SER 13 N -7.29 -0.33 -0.14 1.25 0.15 -1.22 -4.95 113.70 101.18 2kjk s SER 13 Ca -0.10 -0.04 -0.01 0.00 0.70 0.00 0.00 55.95 56.50 2kjk s SER 13 Cb 0.07 0.38 0.04 0.00 -1.71 0.00 0.00 66.02 64.80 2kjk s SER 13 CO 0.92 -0.63 -0.01 -0.69 1.20 0.00 0.00 173.24 174.03 2kjk s VAL 14 N -3.10 0.69 -0.52 4.45 1.01 -1.26 -3.47 120.40 118.19 2kjk s VAL 14 Ca 0.06 -0.33 -0.28 0.00 0.00 0.00 0.00 61.98 61.43 2kjk s VAL 14 Cb -0.01 -0.94 -0.00 0.00 0.00 0.00 0.00 36.38 35.43 2kjk s VAL 14 CO -0.08 0.09 1.58 -0.54 0.00 0.00 0.00 175.10 176.16 2kjk s LYS 15 N 1.82 3.18 -0.38 2.72 -0.14 -1.25 -4.87 119.74 120.82 2kjk s LYS 15 Ca 0.02 0.70 -0.13 0.00 -1.36 0.00 0.00 55.97 55.20 2kjk s LYS 15 Cb -0.15 -4.19 -0.13 0.00 -1.68 0.00 0.00 37.83 31.69 2kjk s LYS 15 CO -0.07 -2.07 1.60 0.39 -0.76 0.00 0.00 175.35 174.44 2kjk n GLU 16 N 8.69 0.83 -2.26 1.68 1.02 -1.26 -3.21 120.64 126.12 2kjk n GLU 16 Ca 0.16 -1.12 -0.02 0.00 -0.02 0.00 0.00 57.16 56.16 2kjk n GLU 16 Cb 0.49 -2.41 0.01 0.00 -0.02 0.00 0.00 31.44 29.51 2kjk n GLU 16 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 2kjk n ASP 17 N 6.21 -0.80 -3.77 1.62 2.03 -1.26 -5.06 116.55 115.51 2kjk n ASP 17 Ca 0.32 -1.50 -0.10 0.00 0.52 0.00 0.00 54.79 54.03 2kjk n ASP 17 Cb 0.21 0.63 -0.06 0.00 -0.72 0.00 0.00 41.12 41.18 2kjk n ASP 17 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 2kjk s VAL 18 N 0.03 0.10 0.47 5.18 -7.23 -1.20 -5.03 120.40 112.73 2kjk s VAL 18 Ca 0.03 -0.94 0.29 0.00 -1.81 0.00 0.00 61.98 59.55 2kjk s VAL 18 Cb 0.08 -1.34 0.49 0.00 0.56 0.00 0.00 36.38 36.17 2kjk s VAL 18 CO -0.02 -0.45 1.76 -0.65 -0.31 0.00 0.00 175.10 175.43 2kjk h PRO 19 N 2.54 0.16 0.00 4.82 0.11 -1.93 0.44 132.00 138.14 2kjk h PRO 19 Ca -0.33 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.75 2kjk h PRO 19 Cb 1.23 -0.04 -0.00 0.00 0.11 0.00 0.00 31.00 32.30 2kjk h PRO 19 CO 0.50 0.11 -0.06 0.00 -0.21 0.00 0.00 178.00 178.35 2kjk h ALA 20 N 1.50 1.18 -2.45 -0.75 0.00 -1.94 -3.43 119.26 113.37 2kjk h ALA 20 Ca 0.63 -0.05 -0.53 0.00 0.00 0.00 0.00 54.91 54.95 2kjk h ALA 20 Cb 2.08 -0.01 0.02 0.00 0.00 0.00 0.00 17.79 19.88 2kjk h ALA 20 CO -0.18 0.07 1.04 0.00 0.00 0.00 0.00 179.25 180.19 2kjk s ALA 21 N -4.13 3.70 0.00 0.00 0.00 0.15 -0.98 121.76 120.49 2kjk s ALA 21 Ca -0.03 1.26 0.00 0.00 0.00 0.00 0.00 51.96 53.19 2kjk s ALA 21 Cb 0.13 -3.72 0.00 0.00 0.00 0.00 0.00 23.12 19.52 2kjk s ALA 21 CO 0.53 -1.17 0.00 0.41 0.00 0.00 0.00 175.76 175.53 2kjk n GLY 22 N 4.09 0.77 0.76 0.00 0.00 -1.26 -4.84 105.19 104.70 2kjk n GLY 22 Ca 0.17 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.11 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 0.51 -4.33 -0.61 5.41 -0.61 -5.05 119.36 112.68 2kjk n ILE 23 Ca 0.00 -0.07 -0.30 0.00 1.00 0.00 0.00 62.75 63.38 2kjk n ILE 23 Cb 0.00 -1.63 -0.10 0.00 -0.71 0.00 0.00 39.64 37.20 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 -6.50 2.99 0.03 1.39 1.43 -0.16 -5.06 118.68 112.80 2kjk s LEU 24 Ca -0.11 -0.36 -0.00 0.00 -1.03 0.00 0.00 54.13 52.63 2kjk s LEU 24 Cb 0.04 -1.78 -0.03 0.00 0.03 0.00 0.00 46.19 44.45 2kjk s LEU 24 CO 0.14 0.20 -0.03 -2.28 0.23 0.00 0.00 176.35 174.61 2kjk s HIS 25 N -1.14 0.38 0.35 0.29 2.46 -1.26 -4.62 115.29 111.75 2kjk s HIS 25 Ca 0.20 -0.76 -0.28 0.00 0.47 0.00 0.00 55.06 54.68 2kjk s HIS 25 Cb -0.11 -0.28 -0.12 0.00 -0.13 0.00 0.00 32.58 31.94 2kjk s HIS 25 CO 0.11 -0.27 1.38 0.00 -2.47 0.00 0.00 174.74 173.50 2kjk n ALA 26 N 0.95 1.77 -0.09 1.58 0.00 -1.26 -2.15 120.51 121.31 2kjk n ALA 26 Ca -0.20 0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.60 2kjk n ALA 26 Cb 0.58 -2.33 0.00 0.00 0.00 0.00 0.00 19.45 17.70 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 0.73 0.76 3.80 0.00 0.00 -1.24 -5.02 105.19 104.22 2kjk n GLY 27 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.69 6.20 -0.17 1.61 2.15 -0.92 -4.83 116.67 118.03 2kjk s ASP 28 Ca 0.00 1.92 0.01 0.00 0.43 0.00 0.00 52.55 54.91 2kjk s ASP 28 Cb 0.00 -2.56 0.02 0.00 -0.30 0.00 0.00 42.92 40.08 2kjk s ASP 28 CO 0.00 -0.88 -0.19 -0.76 -0.17 0.00 0.00 175.17 173.17 2kjk s LEU 29 N -3.70 2.04 -0.02 -1.34 1.02 -1.26 -3.49 118.68 111.94 2kjk s LEU 29 Ca 0.67 -0.61 -0.20 0.00 0.02 0.00 0.00 54.13 54.01 2kjk s LEU 29 Cb -0.17 -1.41 -0.05 0.00 0.02 0.00 0.00 46.19 44.58 2kjk s LEU 29 CO 0.24 -0.00 0.57 -0.63 0.02 0.00 0.00 176.35 176.55 2kjk s ILE 30 N 1.27 4.95 -0.26 -0.59 1.01 -1.22 -2.69 121.20 123.67 2kjk s ILE 30 Ca 0.03 1.19 -0.15 0.00 0.00 0.00 0.00 60.65 61.73 2kjk s ILE 30 Cb -0.13 -3.91 -0.14 0.00 0.01 0.00 0.00 42.46 38.28 2kjk s ILE 30 CO -0.11 0.41 -0.19 0.35 0.00 0.00 0.00 174.94 175.40 2kjk n THR 31 N 2.80 1.53 -3.62 2.92 -2.24 0.11 -3.40 114.28 112.38 2kjk n THR 31 Ca -0.07 -0.31 -0.11 0.00 -2.27 0.00 0.00 64.05 61.29 2kjk n THR 31 Cb 0.51 -1.89 -0.04 0.00 -2.10 0.00 0.00 70.33 66.81 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 -2.47 1.08 -0.04 -0.78 2.56 -1.07 -5.00 118.70 112.98 2kjk s GLU 32 Ca -0.36 -0.68 0.01 0.00 0.00 0.00 0.00 54.97 53.94 2kjk s GLU 32 Cb 0.12 0.48 0.02 0.00 2.00 0.00 0.00 34.13 36.75 2kjk s GLU 32 CO 0.53 -0.42 -0.02 0.42 -0.56 0.00 0.00 175.26 175.20 2kjk s ILE 33 N -3.76 0.38 -0.17 -3.70 1.09 -1.26 0.87 121.20 114.65 2kjk s ILE 33 Ca 0.03 -0.03 0.00 0.00 -1.10 0.00 0.00 60.65 59.55 2kjk s ILE 33 Cb 0.02 -0.44 0.00 0.00 -1.06 0.00 0.00 42.46 40.98 2kjk s ILE 33 CO -0.12 0.19 0.00 0.47 -0.10 0.00 0.00 174.94 175.38 2kjk n ASP 34 N 4.10 -0.45 0.00 3.58 9.92 -0.27 0.63 116.55 134.06 2kjk n ASP 34 Ca -0.25 0.05 0.00 0.00 -0.53 0.00 0.00 54.79 54.05 2kjk n ASP 34 Cb 0.51 -0.85 0.00 0.00 -0.64 0.00 0.00 41.12 40.14 2kjk n ASP 34 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2kjk n GLY 35 N -0.04 0.31 3.75 0.44 0.00 -1.26 -4.97 105.19 103.42 2kjk n GLY 35 Ca -0.02 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.89 4.41 0.09 1.61 -1.52 0.20 -5.06 119.66 118.50 2kjk s GLN 36 Ca 0.00 0.89 -0.19 0.00 -1.95 0.00 0.00 55.36 54.11 2kjk s GLN 36 Cb 0.00 -3.36 0.04 0.00 -0.22 0.00 0.00 33.01 29.48 2kjk s GLN 36 CO 0.00 0.31 0.45 0.45 -0.25 0.00 0.00 175.29 176.26 2kjk s SER 37 N -0.07 -0.33 0.00 5.90 0.15 -1.26 -4.35 113.70 113.74 2kjk s SER 37 Ca 0.35 -0.08 0.00 0.00 0.70 0.00 0.00 55.95 56.92 2kjk s SER 37 Cb -0.19 0.48 0.00 0.00 -1.71 0.00 0.00 66.02 64.60 2kjk s SER 37 CO 0.20 -0.78 0.00 0.49 1.20 0.00 0.00 173.24 174.34 2kjk n PHE 38 N 0.10 0.00 0.00 3.44 3.72 -1.26 -5.11 117.46 118.35 2kjk n PHE 38 Ca -0.17 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.23 2kjk n PHE 38 Cb 0.62 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.16 2kjk n PHE 38 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 2kjk n LYS 39 N -0.31 0.00 0.00 -1.08 4.81 -1.26 -5.01 118.16 115.32 2kjk n LYS 39 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 2kjk n LYS 39 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 2kjk n LYS 39 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 2kjk n SER 40 N 0.00 0.00 -0.35 3.14 7.64 -1.26 -4.85 113.62 117.95 2kjk n SER 40 Ca 0.00 0.00 0.04 0.00 1.01 0.00 0.00 58.87 59.92 2kjk n SER 40 Cb 0.00 0.00 0.18 0.00 -1.01 0.00 0.00 64.21 63.38 2kjk n SER 40 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 2kjk h SER 41 N 0.00 0.92 -0.54 6.43 0.87 -1.95 -0.23 113.55 119.05 2kjk h SER 41 Ca 0.00 0.03 0.16 0.00 -1.23 0.00 0.00 61.79 60.74 2kjk h SER 41 Cb 0.00 -0.16 -0.02 0.00 -0.44 0.00 0.00 62.40 61.78 2kjk h SER 41 CO 0.00 0.55 0.43 1.56 -0.53 0.00 0.00 176.83 178.84 2kjk h GLN 42 N 1.03 0.00 -0.59 2.24 4.20 -1.98 0.10 115.11 120.11 2kjk h GLN 42 Ca 0.44 0.00 0.03 0.00 0.06 0.00 0.00 58.65 59.18 2kjk h GLN 42 Cb 0.29 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.03 2kjk h GLN 42 CO -0.21 0.00 0.39 1.05 -0.67 0.00 0.00 178.83 179.39 2kjk h GLU 43 N 0.00 0.67 -0.11 1.46 4.11 -1.36 -2.34 114.58 117.01 2kjk h GLU 43 Ca 0.26 -0.04 -0.04 0.00 0.07 0.00 0.00 59.36 59.61 2kjk h GLU 43 Cb 1.11 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 30.21 2kjk h GLU 43 CO -0.00 0.44 -0.07 0.35 0.07 0.00 0.00 179.01 179.80 2kjk h PHE 44 N 0.69 0.28 -0.78 2.06 3.57 -0.91 -2.83 116.94 119.02 2kjk h PHE 44 Ca 0.24 -0.08 0.20 0.00 3.53 0.00 0.00 57.97 61.86 2kjk h PHE 44 Cb 0.09 -0.06 -0.04 0.00 2.79 0.00 0.00 35.95 38.72 2kjk h PHE 44 CO -0.00 0.62 0.54 0.82 -2.23 0.00 0.00 178.31 178.06 2kjk h ILE 45 N -0.13 0.67 -0.25 1.41 5.03 -1.42 0.14 117.51 122.95 2kjk h ILE 45 Ca 0.02 -0.06 -0.17 0.00 -0.12 0.00 0.00 64.86 64.54 2kjk h ILE 45 Cb 0.55 0.49 -0.00 0.00 -3.03 0.00 0.00 36.82 34.82 2kjk h ILE 45 CO 0.02 0.03 -0.52 0.44 -0.68 0.00 0.00 178.15 177.44 2kjk h ASP 46 N 0.16 0.78 0.18 1.72 3.32 -1.22 -2.47 116.42 118.89 2kjk h ASP 46 Ca 0.38 -0.41 -0.01 0.00 0.02 0.00 0.00 57.03 57.02 2kjk h ASP 46 Cb 1.27 -0.22 0.00 0.00 0.22 0.00 0.00 39.33 40.60 2kjk h ASP 46 CO -0.07 1.16 -0.09 0.22 -1.72 0.00 0.00 179.24 178.75 2kjk h TYR 47 N 0.55 -0.22 0.00 4.55 3.20 -0.55 0.37 116.97 124.87 2kjk h TYR 47 Ca 0.02 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 61.87 2kjk h TYR 47 Cb 1.09 0.07 -0.00 0.00 1.54 0.00 0.00 36.73 39.43 2kjk h TYR 47 CO 0.06 0.11 -0.07 -0.84 -1.64 0.00 0.00 178.16 175.77 2kjk h ILE 48 N -0.58 0.66 0.00 1.81 3.07 -1.50 -1.68 117.51 119.29 2kjk h ILE 48 Ca -0.02 -0.30 -0.06 0.00 1.55 0.00 0.00 64.86 66.02 2kjk h ILE 48 Cb 0.43 1.19 -0.01 0.00 -0.27 0.00 0.00 36.82 38.16 2kjk h ILE 48 CO 0.04 0.07 -1.20 1.57 -1.05 0.00 0.00 178.15 177.59 2kjk n HIS 49 N -3.88 0.92 0.71 0.16 -0.00 -0.93 -3.98 115.22 108.23 2kjk n HIS 49 Ca -0.02 0.28 0.13 0.00 0.46 0.00 0.00 57.72 58.57 2kjk n HIS 49 Cb 0.17 -0.98 0.40 0.00 -0.12 0.00 0.00 29.99 29.46 2kjk n HIS 49 CO 0.00 0.00 0.00 0.43 0.46 0.00 0.00 176.34 177.23 2kjk n SER 50 N -2.73 0.62 -1.87 0.26 7.64 0.13 -4.86 113.62 112.81 2kjk n SER 50 Ca -0.04 0.45 0.00 0.00 1.01 0.00 0.00 58.87 60.30 2kjk n SER 50 Cb 0.65 -0.54 0.00 0.00 -1.01 0.00 0.00 64.21 63.31 2kjk n SER 50 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 2kjk n LYS 51 N -2.05 0.94 -4.25 1.43 4.76 -1.02 -5.07 118.16 112.91 2kjk n LYS 51 Ca 0.05 0.00 -0.15 0.00 -2.87 0.00 0.00 58.31 55.35 2kjk n LYS 51 Cb 0.41 0.00 -0.10 0.00 -1.84 0.00 0.00 35.03 33.50 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 -1.77 1.06 0.36 1.97 -0.14 -1.26 -4.78 119.74 115.18 2kjk s LYS 52 Ca 0.00 -1.42 -0.28 0.00 -1.36 0.00 0.00 55.97 52.91 2kjk s LYS 52 Cb 0.00 -0.67 -0.10 0.00 -1.68 0.00 0.00 37.83 35.38 2kjk s LYS 52 CO 0.00 0.09 1.36 0.08 -0.76 0.00 0.00 175.35 176.12 2kjk s VAL 53 N -3.15 2.48 0.00 3.17 1.01 -1.26 -2.53 120.40 120.11 2kjk s VAL 53 Ca 0.16 0.47 0.00 0.00 0.00 0.00 0.00 61.98 62.61 2kjk s VAL 53 Cb 0.01 -3.30 0.00 0.00 0.00 0.00 0.00 36.38 33.10 2kjk s VAL 53 CO 0.01 0.11 0.00 0.61 0.00 0.00 0.00 175.10 175.83 2kjk n GLY 54 N 0.67 1.58 0.00 4.51 0.00 -1.23 -5.03 105.19 105.69 2kjk n GLY 54 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.64 -4.00 1.61 9.92 -1.05 -4.73 116.55 117.65 2kjk n ASP 55 Ca 0.00 -0.21 -0.08 0.00 -0.53 0.00 0.00 54.79 53.97 2kjk n ASP 55 Cb 0.00 0.00 -0.10 0.00 -0.64 0.00 0.00 41.12 40.38 2kjk n ASP 55 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 2kjk s THR 56 N -0.52 0.15 0.03 -3.53 -4.23 -1.26 -3.10 115.64 103.17 2kjk s THR 56 Ca 0.00 -1.22 -0.01 0.00 -1.18 0.00 0.00 61.69 59.28 2kjk s THR 56 Cb 0.00 -0.77 -0.03 0.00 1.34 0.00 0.00 72.50 73.04 2kjk s THR 56 CO 0.00 -0.67 -0.01 0.54 -0.54 0.00 0.00 174.62 173.94 2kjk s VAL 57 N -2.43 0.16 -0.23 2.29 0.11 -1.23 -4.99 120.40 114.08 2kjk s VAL 57 Ca -0.07 -1.30 0.02 0.00 -2.93 0.00 0.00 61.98 57.70 2kjk s VAL 57 Cb -0.03 -0.86 0.05 0.00 -1.53 0.00 0.00 36.38 34.01 2kjk s VAL 57 CO -0.04 -0.72 -0.11 -0.54 -3.33 0.00 0.00 175.10 170.36 2kjk s LYS 58 N -2.61 2.21 -0.12 1.54 1.02 -1.26 -3.49 119.74 117.03 2kjk s LYS 58 Ca -0.05 -1.12 -0.08 0.00 0.02 0.00 0.00 55.97 54.74 2kjk s LYS 58 Cb -0.01 -2.70 -0.04 0.00 -0.52 0.00 0.00 37.83 34.55 2kjk s LYS 58 CO -0.05 -0.49 0.17 0.42 -0.92 0.00 0.00 175.35 174.48 2kjk s ILE 59 N 1.23 5.44 -0.29 2.17 1.09 -0.97 -1.11 121.20 128.77 2kjk s ILE 59 Ca -0.05 0.28 -0.05 0.00 -1.10 0.00 0.00 60.65 59.74 2kjk s ILE 59 Cb -0.18 -3.45 0.02 0.00 -1.06 0.00 0.00 42.46 37.80 2kjk s ILE 59 CO -0.07 0.59 0.04 -0.75 -0.10 0.00 0.00 174.94 174.65 2kjk s LYS 60 N -0.84 2.84 0.07 2.79 2.20 0.25 -3.44 119.74 123.61 2kjk s LYS 60 Ca 0.15 -1.01 -0.13 0.00 -0.36 0.00 0.00 55.97 54.63 2kjk s LYS 60 Cb -0.12 -3.26 0.02 0.00 -1.51 0.00 0.00 37.83 32.95 2kjk s LYS 60 CO 0.04 -0.50 0.29 1.52 -0.36 0.00 0.00 175.35 176.35 2kjk s TYR 61 N 1.40 -0.06 -0.16 4.03 -0.85 -1.13 0.05 117.35 120.64 2kjk s TYR 61 Ca 0.00 -0.17 0.00 0.00 -0.52 0.00 0.00 57.07 56.38 2kjk s TYR 61 Cb -0.18 0.09 0.03 0.00 0.38 0.00 0.00 41.96 42.28 2kjk s TYR 61 CO 0.00 -0.54 -0.11 -1.59 -1.52 0.00 0.00 175.55 171.79 2kjk s LYS 62 N -3.05 1.99 -0.61 -3.49 -2.85 -1.10 -1.61 119.74 109.02 2kjk s LYS 62 Ca -0.01 -0.56 -0.22 0.00 -1.00 0.00 0.00 55.97 54.18 2kjk s LYS 62 Cb 0.01 -2.07 0.07 0.00 -2.06 0.00 0.00 37.83 33.78 2kjk s LYS 62 CO -0.06 -0.31 0.87 -1.58 0.10 0.00 0.00 175.35 174.37 2kjk s HIS 63 N 1.53 2.80 0.00 1.78 2.46 -0.98 -4.02 115.29 118.85 2kjk s HIS 63 Ca 0.03 -0.51 0.00 0.00 0.47 0.00 0.00 55.06 55.05 2kjk s HIS 63 Cb -0.14 -4.11 0.00 0.00 -0.13 0.00 0.00 32.58 28.20 2kjk s HIS 63 CO -0.09 -1.46 0.00 0.41 -2.47 0.00 0.00 174.74 171.13 2kjk n GLY 64 N 5.26 1.62 0.20 1.59 0.00 -1.26 -3.52 105.19 109.08 2kjk n GLY 64 Ca -0.04 -0.44 0.03 0.00 0.00 0.00 0.00 46.02 45.57 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 7.96 1.24 -4.65 1.61 3.02 -1.26 -5.01 115.26 118.17 2kjk n ASN 65 Ca 0.00 -1.12 -0.35 0.00 -0.03 0.00 0.00 54.58 53.08 2kjk n ASN 65 Cb 0.00 0.24 -0.10 0.00 -0.61 0.00 0.00 39.78 39.32 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 -0.79 3.53 -0.25 3.52 -2.85 -1.23 -5.08 119.74 116.59 2kjk s LYS 66 Ca 0.06 -0.38 -0.25 0.00 -1.00 0.00 0.00 55.97 54.40 2kjk s LYS 66 Cb 0.05 -3.01 -0.00 0.00 -2.06 0.00 0.00 37.83 32.81 2kjk s LYS 66 CO 0.12 0.46 0.87 1.21 0.10 0.00 0.00 175.35 178.11 2kjk s ASN 67 N -0.19 6.86 0.17 0.03 2.47 -1.26 -2.32 114.94 120.71 2kjk s ASN 67 Ca 0.06 1.06 0.11 0.00 0.42 0.00 0.00 52.86 54.51 2kjk s ASN 67 Cb -0.12 -2.46 -0.04 0.00 -1.45 0.00 0.00 41.25 37.18 2kjk s ASN 67 CO 0.02 -0.57 -0.25 -1.61 -3.72 0.00 0.00 177.10 170.97 2kjk s GLU 68 N 2.95 1.49 -0.01 0.43 2.02 -0.64 -4.99 118.70 119.94 2kjk s GLU 68 Ca 0.37 -1.46 0.00 0.00 0.02 0.00 0.00 54.97 53.89 2kjk s GLU 68 Cb -0.15 -1.87 0.02 0.00 0.10 0.00 0.00 34.13 32.23 2kjk s GLU 68 CO 0.08 0.42 0.02 -2.00 0.02 0.00 0.00 175.26 173.79 2kjk s GLU 69 N -2.47 -0.00 0.02 1.61 2.12 -1.26 -2.83 118.70 115.89 2kjk s GLU 69 Ca 0.19 0.11 -0.10 0.00 0.36 0.00 0.00 54.97 55.53 2kjk s GLU 69 Cb -0.09 -0.18 0.01 0.00 0.26 0.00 0.00 34.13 34.13 2kjk s GLU 69 CO 0.09 -0.11 0.21 0.00 -0.54 0.00 0.00 175.26 174.91 2kjk s ALA 70 N 0.69 -0.47 -0.04 6.30 0.00 -1.22 -5.05 121.76 121.97 2kjk s ALA 70 Ca -0.06 -0.08 0.05 0.00 0.00 0.00 0.00 51.96 51.87 2kjk s ALA 70 Cb -0.08 0.19 -0.01 0.00 0.00 0.00 0.00 23.12 23.22 2kjk s ALA 70 CO -0.02 -0.30 -0.18 0.45 0.00 0.00 0.00 175.76 175.71 2kjk s SER 71 N -1.71 2.24 0.07 0.00 0.15 -1.26 -2.28 113.70 110.91 2kjk s SER 71 Ca -0.10 -0.36 0.06 0.00 0.70 0.00 0.00 55.95 56.25 2kjk s SER 71 Cb -0.04 -0.53 -0.03 0.00 -1.71 0.00 0.00 66.02 63.72 2kjk s SER 71 CO -0.00 0.18 -0.16 0.27 1.20 0.00 0.00 173.24 174.72 2kjk s ILE 72 N -0.10 1.31 0.17 6.45 -0.00 -1.23 -4.99 121.20 122.80 2kjk s ILE 72 Ca -0.01 -1.32 -0.30 0.00 -0.00 0.00 0.00 60.65 59.02 2kjk s ILE 72 Cb -0.11 -1.22 -0.07 0.00 -0.00 0.00 0.00 42.46 41.06 2kjk s ILE 72 CO 0.02 -0.12 1.00 -0.75 -0.00 0.00 0.00 174.94 175.09 2kjk s LYS 73 N -1.66 4.70 0.51 0.37 2.20 -1.26 -3.58 119.74 121.01 2kjk s LYS 73 Ca 0.01 1.55 -0.22 0.00 -0.36 0.00 0.00 55.97 56.96 2kjk s LYS 73 Cb -0.10 -3.32 -0.06 0.00 -1.51 0.00 0.00 37.83 32.85 2kjk s LYS 73 CO 0.03 0.24 1.22 -0.51 -0.36 0.00 0.00 175.35 175.96 2kjk s LEU 74 N -0.42 3.89 0.07 5.43 2.01 -1.18 -4.97 118.68 123.51 2kjk s LEU 74 Ca 0.46 2.42 -0.02 0.00 0.01 0.00 0.00 54.13 57.01 2kjk s LEU 74 Cb -0.26 -4.34 -0.04 0.00 0.01 0.00 0.00 46.19 41.57 2kjk s LEU 74 CO 0.32 -1.22 0.01 0.42 1.01 0.00 0.00 176.35 176.90 2kjk s THR 75 N -1.51 0.20 0.03 5.49 -4.23 -1.26 -3.53 115.64 110.82 2kjk s THR 75 Ca 0.69 -1.75 -0.30 0.00 -1.18 0.00 0.00 61.69 59.15 2kjk s THR 75 Cb -0.31 -1.57 -0.04 0.00 1.34 0.00 0.00 72.50 71.92 2kjk s THR 75 CO 0.37 -0.89 0.97 0.00 -0.54 0.00 0.00 174.62 174.53 2kjk s ALA 76 N -3.93 3.19 -0.06 3.99 0.00 -1.26 -2.50 121.76 121.19 2kjk s ALA 76 Ca 0.09 0.54 -0.05 0.00 0.00 0.00 0.00 51.96 52.54 2kjk s ALA 76 Cb 0.08 -3.31 -0.03 0.00 0.00 0.00 0.00 23.12 19.85 2kjk s ALA 76 CO -0.09 -0.17 -0.11 0.44 0.00 0.00 0.00 175.76 175.83 2kjk n ILE 77 N 3.62 0.69 -3.69 0.00 -5.35 -1.24 -4.99 119.36 108.40 2kjk n ILE 77 Ca 0.05 0.00 -0.20 0.00 -0.27 0.00 0.00 62.75 62.33 2kjk n ILE 77 Cb 0.51 -1.67 -0.01 0.00 -1.74 0.00 0.00 39.64 36.73 2kjk n ILE 77 CO 0.00 0.00 0.00 1.51 -1.76 0.00 0.00 176.55 176.30 2kjk s ASP 78 N -5.81 6.14 0.49 7.28 1.47 -1.26 -4.99 116.67 119.99 2kjk s ASP 78 Ca -0.11 -0.03 0.27 0.00 1.18 0.00 0.00 52.55 53.86 2kjk s ASP 78 Cb 0.04 -1.57 1.34 0.00 -0.34 0.00 0.00 42.92 42.39 2kjk s ASP 78 CO 0.14 -0.26 1.87 0.07 0.68 0.00 0.00 175.17 177.67 2kjk h LYS 79 N 1.00 0.14 -0.21 2.11 2.10 -1.98 0.31 116.57 120.04 2kjk h LYS 79 Ca -0.49 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.15 2kjk h LYS 79 Cb 1.24 -0.03 0.00 0.00 -0.90 0.00 0.00 32.23 32.54 2kjk h LYS 79 CO 0.57 0.09 0.00 1.17 -2.00 0.00 0.00 179.45 179.28 2kjk n LYS 80 N -4.37 1.03 -3.77 0.07 4.81 -1.26 -4.88 118.16 109.79 2kjk n LYS 80 Ca 0.19 -0.03 -0.23 0.00 -0.87 0.00 0.00 58.31 57.37 2kjk n LYS 80 Cb 0.88 -1.11 0.02 0.00 0.02 0.00 0.00 35.03 34.84 2kjk n LYS 80 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2kjk n GLY 81 N 0.41 -0.29 3.66 3.14 0.00 0.11 -4.92 105.19 107.29 2kjk n GLY 81 Ca 0.00 0.13 -0.43 0.00 0.00 0.00 0.00 46.02 45.73 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 -3.70 4.70 0.28 2.61 2.01 -1.25 -4.81 115.64 115.47 2kjk s THR 82 Ca 0.06 2.00 -0.30 0.00 0.31 0.00 0.00 61.69 63.76 2kjk s THR 82 Cb -0.03 -4.30 -0.12 0.00 0.01 0.00 0.00 72.50 68.06 2kjk s THR 82 CO 0.83 -0.16 1.57 -2.65 -0.69 0.00 0.00 174.62 173.52 2kjk n PRO 83 N 6.20 2.58 0.00 4.92 -0.02 -1.26 -3.63 135.00 143.79 2kjk n PRO 83 Ca 0.11 0.92 0.00 0.00 -2.02 0.00 0.00 63.50 62.51 2kjk n PRO 83 Cb 0.46 -2.68 0.00 0.00 -0.02 0.00 0.00 33.50 31.26 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 2.23 4.12 3.69 -1.23 0.00 -1.04 -4.32 105.19 108.65 2kjk n GLY 84 Ca 0.09 -1.00 -0.30 0.00 0.00 0.00 0.00 46.02 44.81 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 -2.00 1.74 -0.86 -0.61 -4.36 -1.26 -4.41 121.20 109.43 2kjk s ILE 85 Ca 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 60.65 60.29 2kjk s ILE 85 Cb 0.00 -2.62 0.22 0.00 1.25 0.00 0.00 42.46 41.31 2kjk s ILE 85 CO 0.00 0.00 0.79 -0.83 0.24 0.00 0.00 174.94 175.14 2kjk s GLY 86 N -4.11 2.81 0.17 6.27 0.00 -1.26 -4.96 107.32 106.24 2kjk s GLY 86 Ca 0.71 -3.49 -0.05 0.00 0.00 0.00 0.00 44.72 41.89 2kjk s GLY 86 CO 0.55 1.24 0.19 -0.26 0.00 0.00 0.00 173.10 174.82 2kjk s ILE 87 N -0.36 0.06 -0.07 0.90 -4.36 -1.26 -3.74 121.20 112.36 2kjk s ILE 87 Ca 0.22 -1.71 0.02 0.00 -0.26 0.00 0.00 60.65 58.92 2kjk s ILE 87 Cb -0.12 -2.10 0.01 0.00 1.25 0.00 0.00 42.46 41.51 2kjk s ILE 87 CO -0.08 -0.25 -0.12 -0.89 0.24 0.00 0.00 174.94 173.83 2kjk s THR 88 N -4.05 1.16 0.34 8.37 2.01 -1.23 -5.05 115.64 117.20 2kjk s THR 88 Ca 0.25 -0.48 0.04 0.00 0.31 0.00 0.00 61.69 61.81 2kjk s THR 88 Cb 0.05 -1.07 -0.02 0.00 0.01 0.00 0.00 72.50 71.48 2kjk s THR 88 CO 0.04 0.36 0.50 -0.76 -0.69 0.00 0.00 174.62 174.07 2kjk s LEU 89 N 0.75 3.99 -0.08 4.42 1.43 -1.26 0.04 118.68 127.97 2kjk s LEU 89 Ca -0.13 0.05 -0.04 0.00 -1.03 0.00 0.00 54.13 52.99 2kjk s LEU 89 Cb -0.16 -2.93 -0.04 0.00 0.03 0.00 0.00 46.19 43.09 2kjk s LEU 89 CO 0.03 -0.39 0.09 -0.69 0.23 0.00 0.00 176.35 175.62 2kjk s VAL 90 N -2.23 4.97 -0.42 -1.59 1.01 -0.56 -4.67 120.40 116.91 2kjk s VAL 90 Ca 0.42 -0.08 0.06 0.00 0.00 0.00 0.00 61.98 62.39 2kjk s VAL 90 Cb -0.09 -3.18 0.32 0.00 0.00 0.00 0.00 36.38 33.43 2kjk s VAL 90 CO 0.33 0.54 1.20 -0.90 0.00 0.00 0.00 175.10 176.27 2kjk n ASP 91 N 1.81 -2.06 -2.41 3.32 5.75 -1.26 -4.56 116.55 117.13 2kjk n ASP 91 Ca -0.18 -3.16 -0.01 0.00 -0.01 0.00 0.00 54.79 51.43 2kjk n ASP 91 Cb 0.54 1.65 -0.01 0.00 -1.03 0.00 0.00 41.12 42.26 2kjk n ASP 91 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 2kjk n ASP 92 N 0.20 -6.90 0.00 -1.12 2.03 -1.26 -4.93 116.55 104.58 2kjk n ASP 92 Ca 0.02 1.69 0.00 0.00 0.52 0.00 0.00 54.79 57.02 2kjk n ASP 92 Cb 0.73 -4.92 0.00 0.00 -0.72 0.00 0.00 41.12 36.21 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 1.86 0.00 0.00 -2.67 4.77 -1.26 -4.88 117.00 114.82 2kjk n LEU 93 Ca -0.09 0.34 0.00 0.00 -0.03 0.00 0.00 56.01 56.22 2kjk n LEU 93 Cb 0.14 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.23 2kjk n LEU 93 CO 0.09 0.00 0.00 -0.62 -1.33 0.00 0.00 177.39 175.53 2kjk n GLU 94 N -0.55 0.00 0.11 3.23 1.02 -1.26 -3.98 120.64 119.21 2kjk n GLU 94 Ca 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 57.16 57.24 2kjk n GLU 94 Cb 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 31.44 31.43 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 -6.64 -0.32 3.86 -2.01 -3.49 115.15 106.55 2kjk h HIS 95 Ca 0.00 0.00 -0.44 0.00 -1.16 0.00 0.00 60.37 58.77 2kjk h HIS 95 Cb 0.00 0.00 0.01 0.00 1.06 0.00 0.00 27.41 28.48 2kjk h HIS 95 CO 0.00 0.10 -1.15 1.58 0.86 0.00 0.00 177.93 179.32 2kjk n HIS 96 N -2.79 -2.40 -3.03 2.45 -0.00 -1.26 -4.98 115.22 103.22 2kjk n HIS 96 Ca -0.01 1.00 0.02 0.00 0.46 0.00 0.00 57.72 59.18 2kjk n HIS 96 Cb 0.59 -2.26 -0.00 0.00 -0.12 0.00 0.00 29.99 28.20 2kjk n HIS 96 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 2kjk s HIS 97 N -2.19 -1.16 0.14 1.57 5.65 -1.26 -5.03 115.29 113.00 2kjk s HIS 97 Ca 0.20 0.21 -0.13 0.00 0.25 0.00 0.00 55.06 55.59 2kjk s HIS 97 Cb -0.02 0.21 -0.00 0.00 -1.18 0.00 0.00 32.58 31.59 2kjk s HIS 97 CO 0.89 -0.78 1.59 0.45 -0.65 0.00 0.00 174.74 176.24 2kjk h HIS 98 N 6.42 0.85 0.00 3.88 -0.00 -2.07 -3.46 115.15 120.78 2kjk h HIS 98 Ca 0.01 -0.15 0.00 0.00 -0.00 0.00 0.00 60.37 60.23 2kjk h HIS 98 Cb 1.20 -0.22 0.00 0.00 -0.00 0.00 0.00 27.41 28.39 2kjk h HIS 98 CO 0.04 0.83 0.00 1.58 -0.00 0.00 0.00 177.93 180.38 2kjk n HIS 99 N -4.39 -2.65 0.06 2.45 -0.00 -1.26 -5.30 115.22 104.12 2kjk n HIS 99 Ca 0.00 0.50 0.00 0.00 0.46 0.00 0.00 57.72 58.68 2kjk n HIS 99 Cb 0.30 1.47 0.03 0.00 -0.12 0.00 0.00 29.99 31.67 2kjk n HIS 99 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38