#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jsf n ASP 2 N 0.00 1.41 -2.84 3.17 -0.08 -1.26 -5.03 116.55 111.92 2jsf n ASP 2 Ca 0.00 0.12 -0.09 0.00 -1.51 0.00 0.00 54.79 53.31 2jsf n ASP 2 Cb 0.00 -0.36 0.08 0.00 2.34 0.00 0.00 41.12 43.17 2jsf n ASP 2 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 2jsf n LYS 3 N -3.46 -1.73 -1.84 -0.67 5.02 -1.26 -4.86 118.16 109.35 2jsf n LYS 3 Ca -0.26 -0.52 0.00 0.00 -2.02 0.00 0.00 58.31 55.50 2jsf n LYS 3 Cb 0.71 -0.50 0.00 0.00 -0.02 0.00 0.00 35.03 35.22 2jsf n LYS 3 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 2jsf n LEU 4 N 0.00 -5.78 0.00 -0.35 7.94 -1.26 -5.04 117.00 112.51 2jsf n LEU 4 Ca 0.05 3.27 0.00 0.00 -1.11 0.00 0.00 56.01 58.21 2jsf n LEU 4 Cb 0.18 -3.17 0.00 0.00 0.53 0.00 0.00 43.42 40.96 2jsf n LEU 4 CO 0.12 -0.46 0.00 0.00 -1.11 0.00 0.00 177.39 175.95 2jsf n GLN 5 N 0.28 0.00 -2.31 1.96 6.02 -1.26 -5.11 117.38 116.96 2jsf n GLN 5 Ca 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 57.00 56.97 2jsf n GLN 5 Cb 0.00 0.00 -0.01 0.00 1.02 0.00 0.00 30.24 31.25 2jsf n GLN 5 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 2jsf n LEU 6 N -1.31 -6.06 -4.72 1.08 7.94 -1.26 -4.90 117.00 107.77 2jsf n LEU 6 Ca 0.00 2.43 -0.41 0.00 -1.11 0.00 0.00 56.01 56.92 2jsf n LEU 6 Cb 0.00 -3.06 -0.04 0.00 0.53 0.00 0.00 43.42 40.86 2jsf n LEU 6 CO 0.00 -3.00 0.70 -0.75 -1.11 0.00 0.00 177.39 173.23 2jsf s LYS 7 N -0.74 4.63 0.00 1.96 2.20 -1.26 -5.03 119.74 121.50 2jsf s LYS 7 Ca -0.09 1.49 0.00 0.00 -0.36 0.00 0.00 55.97 57.01 2jsf s LYS 7 Cb 0.01 -3.39 0.00 0.00 -1.51 0.00 0.00 37.83 32.94 2jsf s LYS 7 CO 0.24 0.09 0.00 0.41 -0.36 0.00 0.00 175.35 175.73 2jsf n GLY 8 N 2.49 -1.21 7.00 5.54 0.00 -1.26 -4.23 105.19 113.52 2jsf n GLY 8 Ca 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 45.99 2jsf n GLY 8 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 2jsf n MET 9 N 0.00 0.00 -1.94 1.61 0.00 -1.26 -3.12 117.12 112.41 2jsf n MET 9 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 57.70 57.31 2jsf n MET 9 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 33.22 33.21 2jsf n MET 9 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 175.97 176.42 2jsf n SER 10 N -3.18 7.97 -0.57 6.12 2.88 -1.26 -3.92 113.62 121.66 2jsf n SER 10 Ca 0.00 -3.13 -0.02 0.00 -1.33 0.00 0.00 58.87 54.39 2jsf n SER 10 Cb 0.00 -1.36 -0.02 0.00 -0.75 0.00 0.00 64.21 62.08 2jsf n SER 10 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2jsf n TYR 11 N 1.72 0.00 0.00 0.66 4.19 -1.18 -3.79 117.16 118.76 2jsf n TYR 11 Ca 0.62 -0.15 0.00 0.00 3.31 0.00 0.00 57.90 61.68 2jsf n TYR 11 Cb 0.27 0.31 0.00 0.00 0.49 0.00 0.00 39.34 40.40 2jsf n TYR 11 CO 0.00 0.00 0.00 0.45 0.91 0.00 0.00 176.86 178.22 2jsf n SER 12 N 0.00 1.06 -2.68 2.98 2.88 -1.24 -4.16 113.62 112.46 2jsf n SER 12 Ca -0.08 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.42 2jsf n SER 12 Cb 0.46 0.19 0.05 0.00 -0.75 0.00 0.00 64.21 64.16 2jsf n SER 12 CO 0.00 0.00 0.00 1.15 -1.23 0.00 0.00 175.04 174.96 2jsf n MET 13 N -0.40 0.17 -1.45 -1.46 0.00 -1.26 -4.75 117.12 107.97 2jsf n MET 13 Ca 0.00 -0.87 -0.46 0.00 0.00 0.00 0.00 57.70 56.37 2jsf n MET 13 Cb 0.02 -0.17 -0.11 0.00 0.00 0.00 0.00 33.22 32.96 2jsf n MET 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 2jsf n THR 15 N 7.32 0.64 0.00 0.00 -2.24 -1.26 -4.65 114.28 114.09 2jsf n THR 15 Ca 0.55 0.16 0.00 0.00 -2.27 0.00 0.00 64.05 62.49 2jsf n THR 15 Cb 0.13 -0.94 0.00 0.00 -2.10 0.00 0.00 70.33 67.42 2jsf n THR 15 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2jsf n GLY 16 N -0.16 -2.98 3.41 3.38 0.00 -1.26 -4.49 105.19 103.09 2jsf n GLY 16 Ca 0.06 -0.96 -0.21 0.00 0.00 0.00 0.00 46.02 44.91 2jsf n GLY 16 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2jsf s LYS 17 N 0.00 1.51 -0.05 1.61 2.36 0.18 -3.97 119.74 121.39 2jsf s LYS 17 Ca 0.00 -1.70 0.06 0.00 -2.55 0.00 0.00 55.97 51.78 2jsf s LYS 17 Cb 0.00 -1.40 -0.02 0.00 -1.05 0.00 0.00 37.83 35.36 2jsf s LYS 17 CO 0.00 0.22 -0.23 -0.06 1.55 0.00 0.00 175.35 176.83 2jsf s PHE 18 N -2.78 2.46 -0.24 4.03 0.40 -0.87 0.29 117.98 121.27 2jsf s PHE 18 Ca 0.27 -0.52 -0.06 0.00 -0.60 0.00 0.00 56.93 56.02 2jsf s PHE 18 Cb -0.02 -1.58 -0.01 0.00 0.51 0.00 0.00 43.02 41.92 2jsf s PHE 18 CO 0.11 -0.09 0.02 0.21 0.70 0.00 0.00 175.22 176.17 2jsf s LYS 19 N -0.40 3.45 0.20 0.44 2.20 0.19 -4.76 119.74 121.06 2jsf s LYS 19 Ca 0.04 -0.60 -0.32 0.00 -0.36 0.00 0.00 55.97 54.73 2jsf s LYS 19 Cb -0.12 -3.18 -0.12 0.00 -1.51 0.00 0.00 37.83 32.90 2jsf s LYS 19 CO 0.02 -0.23 1.72 0.28 -0.36 0.00 0.00 175.35 176.78 2jsf n VAL 20 N 4.86 0.04 -0.04 4.02 0.31 -1.26 0.10 118.33 126.35 2jsf n VAL 20 Ca -0.17 -0.01 0.01 0.00 -0.01 0.00 0.00 64.34 64.16 2jsf n VAL 20 Cb 0.51 -1.96 -0.13 0.00 -0.91 0.00 0.00 33.84 31.35 2jsf n VAL 20 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 2jsf n VAL 21 N 4.00 0.50 -3.64 2.52 0.31 0.53 -4.78 118.33 117.78 2jsf n VAL 21 Ca 0.16 -0.51 -0.10 0.00 -0.01 0.00 0.00 64.34 63.88 2jsf n VAL 21 Cb 0.35 -0.22 -0.07 0.00 -0.91 0.00 0.00 33.84 32.99 2jsf n VAL 21 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 2jsf s LYS 22 N -2.79 0.77 0.77 5.55 2.20 0.18 -4.92 119.74 121.50 2jsf s LYS 22 Ca -0.07 1.12 -0.15 0.00 -0.36 0.00 0.00 55.97 56.51 2jsf s LYS 22 Cb 0.08 0.26 -0.01 0.00 -1.51 0.00 0.00 37.83 36.65 2jsf s LYS 22 CO 0.66 -0.13 0.60 -1.91 -0.36 0.00 0.00 175.35 174.22 2jsf n GLU 23 N 3.57 0.20 -1.57 4.03 2.13 -1.26 -2.69 120.64 125.05 2jsf n GLU 23 Ca -0.17 0.12 -0.50 0.00 0.66 0.00 0.00 57.16 57.27 2jsf n GLU 23 Cb 0.57 -1.92 -0.04 0.00 0.27 0.00 0.00 31.44 30.32 2jsf n GLU 23 CO 0.00 0.00 0.00 -0.89 -0.41 0.00 0.00 177.13 175.83 2jsf n ILE 24 N -2.69 0.77 -3.59 6.31 2.08 -1.25 -4.55 119.36 116.44 2jsf n ILE 24 Ca 0.10 -0.19 -0.22 0.00 0.56 0.00 0.00 62.75 63.00 2jsf n ILE 24 Cb 0.51 -0.79 -0.01 0.00 -0.75 0.00 0.00 39.64 38.60 2jsf n ILE 24 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 2jsf s ALA 25 N -0.12 4.24 -0.15 -1.39 0.00 0.84 -4.73 121.76 120.47 2jsf s ALA 25 Ca 0.75 -1.75 0.01 0.00 0.00 0.00 0.00 51.96 50.97 2jsf s ALA 25 Cb -0.88 -0.99 -0.00 0.00 0.00 0.00 0.00 23.12 21.25 2jsf s ALA 25 CO 0.52 -0.36 -0.17 -1.83 0.00 0.00 0.00 175.76 173.92 2jsf s GLU 26 N -4.24 3.19 0.00 0.00 1.03 -1.26 0.25 118.70 117.67 2jsf s GLU 26 Ca 0.46 -0.77 0.00 0.00 0.03 0.00 0.00 54.97 54.69 2jsf s GLU 26 Cb -0.03 -2.57 0.00 0.00 -0.80 0.00 0.00 34.13 30.73 2jsf s GLU 26 CO 0.27 0.04 0.00 0.25 -1.33 0.00 0.00 175.26 174.49 2jsf n THR 27 N 3.97 0.00 -1.46 1.83 -2.24 -0.64 -4.88 114.28 110.85 2jsf n THR 27 Ca -0.19 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.47 2jsf n THR 27 Cb 0.52 -1.98 0.17 0.00 -2.10 0.00 0.00 70.33 66.94 2jsf n THR 27 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2jsf n GLN 28 N -0.38 2.10 -0.02 -0.78 1.13 -1.26 -4.43 117.38 113.75 2jsf n GLN 28 Ca 0.00 -3.26 0.00 0.00 -1.94 0.00 0.00 57.00 51.80 2jsf n GLN 28 Cb 0.00 -1.95 0.00 0.00 0.11 0.00 0.00 30.24 28.40 2jsf n GLN 28 CO 0.00 0.00 0.00 0.72 -1.44 0.00 0.00 177.06 176.34 2jsf n HIS 29 N -1.08 0.00 -0.09 1.08 8.25 -1.26 -4.97 115.22 117.15 2jsf n HIS 29 Ca 0.41 -0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.86 2jsf n HIS 29 Cb 1.11 -0.00 0.00 0.00 1.12 0.00 0.00 29.99 32.22 2jsf n HIS 29 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2jsf n GLY 30 N -0.00 0.52 2.18 -1.41 0.00 -1.26 -5.07 105.19 100.15 2jsf n GLY 30 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 2jsf n GLY 30 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2jsf n THR 31 N -2.00 0.00 -4.09 2.61 -2.24 -1.26 -4.21 114.28 103.10 2jsf n THR 31 Ca 0.00 -0.87 -0.10 0.00 -2.27 0.00 0.00 64.05 60.81 2jsf n THR 31 Cb 0.00 -1.14 -0.09 0.00 -2.10 0.00 0.00 70.33 67.01 2jsf n THR 31 CO 0.00 0.00 0.00 0.27 -0.57 0.00 0.00 175.07 174.77 2jsf s ILE 32 N -1.68 0.08 -0.08 2.28 -4.36 0.27 -1.63 121.20 116.08 2jsf s ILE 32 Ca 0.38 -1.73 0.01 0.00 -0.26 0.00 0.00 60.65 59.05 2jsf s ILE 32 Cb -0.02 -2.03 0.02 0.00 1.25 0.00 0.00 42.46 41.68 2jsf s ILE 32 CO 0.25 -0.34 -0.09 -0.69 0.24 0.00 0.00 174.94 174.31 2jsf s VAL 33 N -4.03 0.96 -0.29 8.37 1.01 0.69 -1.50 120.40 125.61 2jsf s VAL 33 Ca 0.23 -0.32 -0.08 0.00 0.00 0.00 0.00 61.98 61.81 2jsf s VAL 33 Cb 0.06 -0.94 -0.01 0.00 0.00 0.00 0.00 36.38 35.49 2jsf s VAL 33 CO 0.03 0.33 0.10 -0.51 0.00 0.00 0.00 175.10 175.05 2jsf s ILE 34 N 1.14 4.25 -0.27 2.22 -1.16 -0.26 0.29 121.20 127.42 2jsf s ILE 34 Ca -0.06 -0.45 -0.10 0.00 -0.51 0.00 0.00 60.65 59.53 2jsf s ILE 34 Cb -0.14 -3.12 -0.04 0.00 0.61 0.00 0.00 42.46 39.76 2jsf s ILE 34 CO -0.02 0.16 0.16 -0.60 -2.81 0.00 0.00 174.94 171.83 2jsf s ARG 35 N 1.57 3.88 0.13 3.50 3.52 -1.10 0.11 118.95 130.56 2jsf s ARG 35 Ca 0.04 -0.36 0.03 0.00 -0.13 0.00 0.00 55.73 55.31 2jsf s ARG 35 Cb -0.16 -3.58 -0.01 0.00 -1.56 0.00 0.00 34.95 29.64 2jsf s ARG 35 CO 0.04 -0.18 0.11 1.33 -0.81 0.00 0.00 175.30 175.79 2jsf n VAL 36 N 5.02 0.00 -3.99 7.11 0.24 0.92 0.20 118.33 127.83 2jsf n VAL 36 Ca -0.15 -0.90 -0.22 0.00 -2.04 0.00 0.00 64.34 61.03 2jsf n VAL 36 Cb 0.52 0.46 -0.17 0.00 -1.47 0.00 0.00 33.84 33.18 2jsf n VAL 36 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 2jsf s GLN 37 N -2.50 0.88 0.39 7.34 0.74 0.28 0.13 119.66 126.92 2jsf s GLN 37 Ca 0.15 -0.06 -0.27 0.00 0.05 0.00 0.00 55.36 55.23 2jsf s GLN 37 Cb 0.01 -1.02 -0.10 0.00 1.10 0.00 0.00 33.01 32.99 2jsf s GLN 37 CO 0.10 -0.19 1.45 -0.47 -0.55 0.00 0.00 175.29 175.64 2jsf s TYR 38 N 1.42 2.61 -0.46 1.67 5.04 -1.25 -0.63 117.35 125.75 2jsf s TYR 38 Ca -0.03 1.22 0.03 0.00 -2.44 0.00 0.00 57.07 55.85 2jsf s TYR 38 Cb -0.13 -3.96 0.16 0.00 0.35 0.00 0.00 41.96 38.38 2jsf s TYR 38 CO -0.03 -2.84 0.33 -1.21 -1.34 0.00 0.00 175.55 170.46 2jsf s GLU 39 N -2.14 1.18 0.00 4.97 0.41 0.85 -4.08 118.70 119.89 2jsf s GLU 39 Ca 0.54 -2.18 0.00 0.00 -0.41 0.00 0.00 54.97 52.92 2jsf s GLU 39 Cb -0.45 -1.90 0.00 0.00 -1.78 0.00 0.00 34.13 30.00 2jsf s GLU 39 CO 0.60 -1.30 0.00 0.41 -0.49 0.00 0.00 175.26 174.48 2jsf n GLY 40 N 3.00 -0.78 3.40 -1.39 0.00 -1.26 0.48 105.19 108.65 2jsf n GLY 40 Ca 0.22 -0.31 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 2jsf n GLY 40 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2jsf s ASP 41 N -4.00 4.04 0.00 1.61 -1.08 -1.26 -4.81 116.67 111.18 2jsf s ASP 41 Ca 0.00 -0.28 0.00 0.00 -0.52 0.00 0.00 52.55 51.75 2jsf s ASP 41 Cb 0.00 -1.41 0.00 0.00 -1.46 0.00 0.00 42.92 40.05 2jsf s ASP 41 CO 0.00 0.22 0.00 0.61 0.52 0.00 0.00 175.17 176.52 2jsf n GLY 42 N 3.18 0.18 7.00 2.66 0.00 -1.26 -4.09 105.19 112.85 2jsf n GLY 42 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2jsf n GLY 42 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2jsf n SER 43 N 0.00 -0.85 -4.51 1.61 2.88 -1.26 -3.92 113.62 107.56 2jsf n SER 43 Ca 0.00 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.22 2jsf n SER 43 Cb 0.00 0.00 -0.15 0.00 -0.75 0.00 0.00 64.21 63.31 2jsf n SER 43 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 2jsf n PRO 44 N 0.00 0.17 -4.13 -1.46 -0.02 -1.25 -4.45 135.00 123.87 2jsf n PRO 44 Ca 0.00 -0.07 -0.11 0.00 -2.02 0.00 0.00 63.50 61.30 2jsf n PRO 44 Cb 0.00 -1.76 -0.09 0.00 -0.02 0.00 0.00 33.50 31.64 2jsf n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2jsf s LYS 46 N -4.10 1.73 -0.15 0.00 1.02 -1.26 0.48 119.74 117.46 2jsf s LYS 46 Ca 0.32 -0.32 -0.01 0.00 0.02 0.00 0.00 55.97 55.99 2jsf s LYS 46 Cb 0.05 -2.07 -0.01 0.00 -0.52 0.00 0.00 37.83 35.28 2jsf s LYS 46 CO 0.10 -1.61 -0.13 0.42 -0.92 0.00 0.00 175.35 173.21 2jsf s ILE 47 N -3.45 2.93 0.48 2.17 -1.09 0.77 -1.62 121.20 121.39 2jsf s ILE 47 Ca 0.64 -0.68 -0.24 0.00 -2.23 0.00 0.00 60.65 58.14 2jsf s ILE 47 Cb -0.09 -2.25 -0.07 0.00 -1.58 0.00 0.00 42.46 38.48 2jsf s ILE 47 CO 0.47 0.51 1.34 -2.84 -1.23 0.00 0.00 174.94 173.19 2jsf s PRO 48 N 0.71 3.55 0.02 2.79 0.02 -1.26 -3.76 135.00 137.07 2jsf s PRO 48 Ca -0.06 2.20 -0.20 0.00 0.02 0.00 0.00 61.00 62.96 2jsf s PRO 48 Cb -0.15 -2.49 0.04 0.00 0.02 0.00 0.00 34.50 31.91 2jsf s PRO 48 CO 0.02 -0.85 0.46 0.12 -0.33 0.00 0.00 177.00 176.42 2jsf s PHE 49 N -1.30 -0.35 -0.31 6.54 2.19 -1.26 -1.62 117.98 121.87 2jsf s PHE 49 Ca 0.64 0.43 -0.01 0.00 0.33 0.00 0.00 56.93 58.33 2jsf s PHE 49 Cb -0.39 0.25 0.19 0.00 -1.31 0.00 0.00 43.02 41.76 2jsf s PHE 49 CO 0.48 -0.56 0.79 -2.00 1.83 0.00 0.00 175.22 175.76 2jsf s GLU 50 N -2.05 0.42 -0.03 10.12 2.56 -0.62 -4.93 118.70 124.15 2jsf s GLU 50 Ca -0.08 0.27 -0.17 0.00 0.00 0.00 0.00 54.97 54.99 2jsf s GLU 50 Cb -0.01 0.15 -0.05 0.00 2.00 0.00 0.00 34.13 36.21 2jsf s GLU 50 CO 0.01 -0.73 0.46 0.42 -0.56 0.00 0.00 175.26 174.86 2jsf s ILE 51 N 2.69 5.04 0.00 -3.70 1.01 -1.26 -0.90 121.20 124.08 2jsf s ILE 51 Ca 0.17 0.95 0.00 0.00 0.00 0.00 0.00 60.65 61.77 2jsf s ILE 51 Cb -0.05 -3.78 0.00 0.00 0.01 0.00 0.00 42.46 38.63 2jsf s ILE 51 CO -0.22 0.48 0.00 1.15 0.00 0.00 0.00 174.94 176.35 2jsf n MET 52 N 2.52 0.00 0.00 2.79 0.00 -1.26 -4.59 117.12 116.58 2jsf n MET 52 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.59 2jsf n MET 52 Cb 0.52 -0.12 0.00 0.00 0.00 0.00 0.00 33.22 33.62 2jsf n MET 52 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 175.97 172.50 2jsf n ASP 53 N -2.56 0.00 0.00 3.17 -0.08 -1.26 -4.20 116.55 111.62 2jsf n ASP 53 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 2jsf n ASP 53 Cb 0.10 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.56 2jsf n ASP 53 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 2jsf n LEU 54 N 0.00 1.43 0.00 -2.67 4.77 -1.26 -4.76 117.00 114.51 2jsf n LEU 54 Ca 0.00 0.19 0.00 0.00 -0.03 0.00 0.00 56.01 56.17 2jsf n LEU 54 Cb 0.00 -0.22 0.00 0.00 -2.33 0.00 0.00 43.42 40.87 2jsf n LEU 54 CO 0.00 -0.22 0.00 -0.62 -1.33 0.00 0.00 177.39 175.22 2jsf n GLU 55 N -1.28 0.00 0.00 3.23 -0.58 -1.26 -5.09 120.64 115.67 2jsf n GLU 55 Ca 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 2jsf n GLU 55 Cb 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 30.87 2jsf n GLU 55 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 2jsf n LYS 56 N -1.47 0.00 -4.68 3.49 4.81 -1.26 -4.85 118.16 114.21 2jsf n LYS 56 Ca 0.00 0.00 -0.30 0.00 -0.87 0.00 0.00 58.31 57.14 2jsf n LYS 56 Cb 0.00 0.00 -0.09 0.00 0.02 0.00 0.00 35.03 34.96 2jsf n LYS 56 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 2jsf s ARG 57 N 0.00 2.06 -0.34 1.64 0.52 -1.26 -5.03 118.95 116.54 2jsf s ARG 57 Ca 0.00 -2.26 0.09 0.00 -0.52 0.00 0.00 55.73 53.04 2jsf s ARG 57 Cb 0.00 -1.46 0.72 0.00 0.52 0.00 0.00 34.95 34.73 2jsf s ARG 57 CO 0.00 -0.25 1.80 1.58 0.02 0.00 0.00 175.30 178.44 2jsf n HIS 58 N -1.10 2.43 0.07 -0.53 -0.00 -1.26 -4.19 115.22 110.63 2jsf n HIS 58 Ca -0.12 -1.32 0.02 0.00 -0.00 0.00 0.00 57.72 56.29 2jsf n HIS 58 Cb 0.67 -0.71 0.02 0.00 -0.00 0.00 0.00 29.99 29.97 2jsf n HIS 58 CO 0.00 0.00 0.00 1.33 -0.00 0.00 0.00 176.34 177.67 2jsf n VAL 59 N -0.39 0.32 -4.06 3.57 0.24 -1.26 -4.96 118.33 111.80 2jsf n VAL 59 Ca 0.43 -0.66 -0.34 0.00 -2.04 0.00 0.00 64.34 61.73 2jsf n VAL 59 Cb 1.40 0.88 -0.15 0.00 -1.47 0.00 0.00 33.84 34.50 2jsf n VAL 59 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 2jsf s LEU 60 N -0.50 2.43 0.00 1.34 1.02 -1.26 -5.03 118.68 116.69 2jsf s LEU 60 Ca 0.05 -0.64 0.00 0.00 0.02 0.00 0.00 54.13 53.55 2jsf s LEU 60 Cb 0.03 -1.55 0.00 0.00 0.02 0.00 0.00 46.19 44.68 2jsf s LEU 60 CO 0.04 -0.02 0.00 0.61 0.02 0.00 0.00 176.35 177.00 2jsf n GLY 61 N 4.65 -1.54 3.30 -3.19 0.00 -1.26 -4.26 105.19 102.89 2jsf n GLY 61 Ca -0.20 -1.56 -0.11 0.00 0.00 0.00 0.00 46.02 44.16 2jsf n GLY 61 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2jsf s ARG 62 N -2.72 1.26 -0.16 1.61 3.00 0.71 -4.88 118.95 117.76 2jsf s ARG 62 Ca 0.00 -1.50 0.01 0.00 -1.00 0.00 0.00 55.73 53.24 2jsf s ARG 62 Cb 0.00 0.32 0.02 0.00 0.00 0.00 0.00 34.95 35.29 2jsf s ARG 62 CO 0.00 -0.44 -0.19 -1.17 0.00 0.00 0.00 175.30 173.49 2jsf s LEU 63 N -3.11 2.04 0.09 -0.88 1.98 -1.26 0.24 118.68 117.79 2jsf s LEU 63 Ca 0.33 -0.61 0.13 0.00 -2.89 0.00 0.00 54.13 51.09 2jsf s LEU 63 Cb 0.05 -1.41 -0.14 0.00 0.66 0.00 0.00 46.19 45.35 2jsf s LEU 63 CO 0.10 0.01 1.02 0.40 -1.89 0.00 0.00 176.35 175.99 2jsf h ILE 64 N 5.93 0.97 -0.85 6.68 5.03 0.21 -3.24 117.51 132.24 2jsf h ILE 64 Ca -0.41 -2.58 -0.60 0.00 -0.12 0.00 0.00 64.86 61.14 2jsf h ILE 64 Cb 1.15 2.42 -0.36 0.00 -3.03 0.00 0.00 36.82 37.00 2jsf h ILE 64 CO 0.60 0.55 -0.05 0.41 -0.68 0.00 0.00 178.15 178.98 2jsf n THR 65 N -3.11 3.03 -0.50 -0.27 -1.04 -0.01 -4.95 114.28 107.42 2jsf n THR 65 Ca -0.07 -3.61 -0.20 0.00 -2.04 0.00 0.00 64.05 58.13 2jsf n THR 65 Cb 0.90 -1.13 -0.03 0.00 -1.82 0.00 0.00 70.33 68.25 2jsf n THR 65 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95 2jsf n VAL 66 N -0.81 0.00 -3.74 12.58 0.31 -1.23 -1.23 118.33 124.21 2jsf n VAL 66 Ca 0.52 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.62 2jsf n VAL 66 Cb 0.84 -0.12 0.00 0.00 -0.91 0.00 0.00 33.84 33.65 2jsf n VAL 66 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 2jsf n ASN 67 N 1.04 -5.05 -3.06 4.52 4.05 -1.26 -4.91 115.26 110.60 2jsf n ASN 67 Ca 0.09 -0.91 -0.04 0.00 0.45 0.00 0.00 54.58 54.16 2jsf n ASN 67 Cb -0.01 -1.93 0.04 0.00 1.23 0.00 0.00 39.78 39.11 2jsf n ASN 67 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 177.26 173.40 2jsf n PRO 68 N -2.58 -1.52 -3.87 1.20 -0.04 -0.36 -3.79 135.00 124.04 2jsf n PRO 68 Ca -0.30 -0.20 -0.11 0.00 -0.04 0.00 0.00 63.50 62.85 2jsf n PRO 68 Cb 0.68 -0.30 -0.11 0.00 -0.04 0.00 0.00 33.50 33.73 2jsf n PRO 68 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 2jsf s ILE 69 N -1.01 0.05 0.32 0.52 1.01 -1.26 0.27 121.20 121.11 2jsf s ILE 69 Ca 0.09 -0.42 0.04 0.00 0.00 0.00 0.00 60.65 60.36 2jsf s ILE 69 Cb -0.02 -0.30 -0.02 0.00 0.01 0.00 0.00 42.46 42.13 2jsf s ILE 69 CO 0.08 -0.23 0.47 -0.69 0.00 0.00 0.00 174.94 174.57 2jsf s VAL 70 N -0.76 4.71 -0.04 2.92 1.01 0.18 -4.90 120.40 123.52 2jsf s VAL 70 Ca -0.08 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.11 2jsf s VAL 70 Cb -0.05 -3.68 -0.04 0.00 0.00 0.00 0.00 36.38 32.61 2jsf s VAL 70 CO 0.01 -0.33 0.08 0.41 0.00 0.00 0.00 175.10 175.27 2jsf n THR 71 N -1.65 0.00 -1.72 3.92 -1.04 -1.26 -2.32 114.28 110.21 2jsf n THR 71 Ca -0.04 -0.17 0.00 0.00 -2.04 0.00 0.00 64.05 61.80 2jsf n THR 71 Cb 0.57 0.59 0.00 0.00 -1.82 0.00 0.00 70.33 69.67 2jsf n THR 71 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2jsf n GLU 72 N -1.45 0.00 0.00 -2.82 1.02 -1.26 -3.74 120.64 112.39 2jsf n GLU 72 Ca -0.00 -0.76 0.00 0.00 -0.02 0.00 0.00 57.16 56.38 2jsf n GLU 72 Cb 0.07 -0.45 0.00 0.00 -0.02 0.00 0.00 31.44 31.04 2jsf n GLU 72 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 2jsf n LYS 73 N 0.00 0.00 0.00 3.49 4.81 -1.26 -4.55 118.16 120.65 2jsf n LYS 73 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 2jsf n LYS 73 Cb 0.62 -1.90 0.00 0.00 0.02 0.00 0.00 35.03 33.77 2jsf n LYS 73 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 2jsf n ASP 74 N 0.00 0.27 -4.61 3.14 2.03 -1.26 -3.86 116.55 112.25 2jsf n ASP 74 Ca 0.00 -0.84 -0.43 0.00 0.52 0.00 0.00 54.79 54.04 2jsf n ASP 74 Cb 0.00 0.06 -0.02 0.00 -0.72 0.00 0.00 41.12 40.44 2jsf n ASP 74 CO 0.00 0.00 0.00 -0.55 -1.92 0.00 0.00 177.20 174.73 2jsf s SER 75 N -0.06 6.30 -0.04 1.67 0.15 -1.26 -4.61 113.70 115.85 2jsf s SER 75 Ca 0.00 1.23 -0.37 0.00 0.70 0.00 0.00 55.95 57.51 2jsf s SER 75 Cb 0.00 -2.53 -0.16 0.00 -1.71 0.00 0.00 66.02 61.62 2jsf s SER 75 CO 0.00 -1.38 1.52 -2.65 1.20 0.00 0.00 173.24 171.92 2jsf n PRO 76 N 7.91 1.28 -4.76 5.44 -0.02 -1.26 -4.42 135.00 139.17 2jsf n PRO 76 Ca 0.18 0.46 -0.31 0.00 -2.02 0.00 0.00 63.50 61.81 2jsf n PRO 76 Cb 0.47 -2.14 -0.13 0.00 -0.02 0.00 0.00 33.50 31.68 2jsf n PRO 76 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2jsf s VAL 77 N 1.70 2.85 -0.13 -1.45 1.01 0.34 -4.84 120.40 119.88 2jsf s VAL 77 Ca 0.89 -1.04 -0.05 0.00 0.00 0.00 0.00 61.98 61.78 2jsf s VAL 77 Cb -0.96 -2.17 -0.04 0.00 0.00 0.00 0.00 36.38 33.22 2jsf s VAL 77 CO 0.52 0.42 0.04 0.20 0.00 0.00 0.00 175.10 176.29 2jsf s ASN 78 N -1.19 5.55 -0.23 3.32 -0.87 -1.24 -0.05 114.94 120.22 2jsf s ASN 78 Ca 0.14 0.17 -0.02 0.00 -1.57 0.00 0.00 52.86 51.58 2jsf s ASN 78 Cb -0.11 -1.76 0.02 0.00 -0.02 0.00 0.00 41.25 39.38 2jsf s ASN 78 CO 0.04 0.31 -0.08 -0.63 -2.57 0.00 0.00 177.10 174.16 2jsf s ILE 79 N -0.44 2.83 -0.37 0.60 1.01 0.30 -4.78 121.20 120.36 2jsf s ILE 79 Ca 0.09 -0.91 -0.23 0.00 0.00 0.00 0.00 60.65 59.61 2jsf s ILE 79 Cb -0.12 -2.37 0.01 0.00 0.01 0.00 0.00 42.46 39.99 2jsf s ILE 79 CO 0.02 0.30 0.76 -0.70 0.00 0.00 0.00 174.94 175.32 2jsf s GLU 80 N 1.35 3.70 0.06 2.79 2.12 -1.25 -1.10 118.70 126.37 2jsf s GLU 80 Ca 0.02 0.23 0.04 0.00 0.36 0.00 0.00 54.97 55.62 2jsf s GLU 80 Cb -0.16 -3.82 -0.03 0.00 0.26 0.00 0.00 34.13 30.39 2jsf s GLU 80 CO -0.06 -0.86 -0.12 0.00 -0.54 0.00 0.00 175.26 173.69 2jsf s ALA 81 N 3.05 0.93 -0.56 6.30 0.00 -0.57 0.21 121.76 131.12 2jsf s ALA 81 Ca 0.30 -0.87 -0.16 0.00 0.00 0.00 0.00 51.96 51.23 2jsf s ALA 81 Cb -0.13 -0.05 0.14 0.00 0.00 0.00 0.00 23.12 23.07 2jsf s ALA 81 CO 0.17 0.10 0.52 -2.00 0.00 0.00 0.00 175.76 174.55 2jsf s GLU 82 N -1.58 3.04 0.65 0.00 2.56 0.68 -0.57 118.70 123.48 2jsf s GLU 82 Ca -0.05 -1.77 -0.17 0.00 0.00 0.00 0.00 54.97 52.98 2jsf s GLU 82 Cb -0.10 -4.31 -0.01 0.00 2.00 0.00 0.00 34.13 31.72 2jsf s GLU 82 CO 0.01 -1.33 1.17 -1.25 -0.56 0.00 0.00 175.26 173.31 2jsf s PRO 83 N 1.48 2.73 0.00 4.30 0.04 -1.26 0.25 135.00 142.54 2jsf s PRO 83 Ca 0.04 1.66 0.00 0.00 0.04 0.00 0.00 61.00 62.74 2jsf s PRO 83 Cb -0.28 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.34 2jsf s PRO 83 CO 0.02 -1.36 0.60 -0.35 0.04 0.00 0.00 177.00 175.95 2jsf n PRO 84 N -2.11 0.00 -3.64 0.56 -0.04 -1.26 -4.75 135.00 123.75 2jsf n PRO 84 Ca 0.12 0.30 -0.02 0.00 -0.04 0.00 0.00 63.50 63.86 2jsf n PRO 84 Cb 0.51 -1.17 -0.04 0.00 -0.04 0.00 0.00 33.50 32.76 2jsf n PRO 84 CO 0.00 0.00 0.00 -0.59 -0.04 0.00 0.00 175.50 174.87 2jsf s PHE 85 N -1.79 -0.03 0.00 0.54 -0.12 -1.26 -4.98 117.98 110.34 2jsf s PHE 85 Ca 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 56.93 56.93 2jsf s PHE 85 Cb 0.00 0.50 0.00 0.00 -0.63 0.00 0.00 43.02 42.89 2jsf s PHE 85 CO 0.00 -0.03 0.00 0.41 -0.05 0.00 0.00 175.22 175.55 2jsf n GLY 86 N 0.43 -1.12 3.75 1.99 0.00 0.04 -4.74 105.19 105.53 2jsf n GLY 86 Ca 0.01 -1.18 -0.38 0.00 0.00 0.00 0.00 46.02 44.47 2jsf n GLY 86 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2jsf s ASP 87 N -4.00 5.37 -0.27 1.61 1.47 -1.24 -1.48 116.67 118.12 2jsf s ASP 87 Ca 0.00 2.73 -0.10 0.00 1.18 0.00 0.00 52.55 56.37 2jsf s ASP 87 Cb 0.00 -2.63 0.12 0.00 -0.34 0.00 0.00 42.92 40.06 2jsf s ASP 87 CO 0.00 -1.50 0.59 -0.55 0.68 0.00 0.00 175.17 174.39 2jsf s SER 88 N -0.97 -0.90 -0.68 2.11 0.15 0.49 -4.84 113.70 109.05 2jsf s SER 88 Ca 0.70 1.42 -0.21 0.00 0.70 0.00 0.00 55.95 58.56 2jsf s SER 88 Cb -0.40 1.99 0.09 0.00 -1.71 0.00 0.00 66.02 66.00 2jsf s SER 88 CO 0.47 -0.22 0.91 -0.31 1.20 0.00 0.00 173.24 175.29 2jsf s TYR 89 N 2.73 2.85 0.25 3.44 2.02 -1.25 -0.39 117.35 127.00 2jsf s TYR 89 Ca -0.05 -0.82 -0.30 0.00 -0.37 0.00 0.00 57.07 55.53 2jsf s TYR 89 Cb -0.12 -4.21 -0.09 0.00 -0.40 0.00 0.00 41.96 37.15 2jsf s TYR 89 CO -0.17 -1.52 1.11 0.42 -1.57 0.00 0.00 175.55 173.82 2jsf s ILE 90 N 3.41 3.56 0.08 2.71 1.01 0.49 -4.22 121.20 128.24 2jsf s ILE 90 Ca 0.21 1.49 -0.01 0.00 0.00 0.00 0.00 60.65 62.34 2jsf s ILE 90 Cb -0.17 -3.95 -0.04 0.00 0.01 0.00 0.00 42.46 38.30 2jsf s ILE 90 CO 0.06 0.33 0.25 -0.63 0.00 0.00 0.00 174.94 174.95 2jsf s ILE 91 N -0.87 5.33 0.01 2.92 1.01 -0.08 0.17 121.20 129.69 2jsf s ILE 91 Ca 0.46 -0.29 0.01 0.00 0.00 0.00 0.00 60.65 60.83 2jsf s ILE 91 Cb -0.32 -3.63 -0.01 0.00 0.01 0.00 0.00 42.46 38.52 2jsf s ILE 91 CO 0.40 0.11 -0.03 -0.63 0.00 0.00 0.00 174.94 174.79 2jsf s ILE 92 N -1.55 0.17 0.00 2.92 1.01 -0.73 -1.60 121.20 121.42 2jsf s ILE 92 Ca 0.37 -0.32 0.00 0.00 0.00 0.00 0.00 60.65 60.69 2jsf s ILE 92 Cb -0.13 -0.20 0.00 0.00 0.01 0.00 0.00 42.46 42.15 2jsf s ILE 92 CO 0.27 -0.10 0.00 0.61 0.00 0.00 0.00 174.94 175.73 2jsf n GLY 93 N 2.63 -1.19 3.27 6.18 0.00 -0.64 0.15 105.19 115.59 2jsf n GLY 93 Ca -0.15 -1.26 -0.17 0.00 0.00 0.00 0.00 46.02 44.44 2jsf n GLY 93 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2jsf s VAL 94 N 0.00 1.41 0.15 1.61 -7.23 -1.24 -4.39 120.40 110.71 2jsf s VAL 94 Ca 0.00 -1.93 -0.12 0.00 -1.81 0.00 0.00 61.98 58.11 2jsf s VAL 94 Cb 0.00 -1.75 0.14 0.00 0.56 0.00 0.00 36.38 35.33 2jsf s VAL 94 CO 0.00 -0.54 1.01 -0.62 -0.31 0.00 0.00 175.10 174.64 2jsf n GLU 95 N 0.11 -0.16 -0.37 4.82 1.02 -1.26 0.31 120.64 125.11 2jsf n GLU 95 Ca -0.12 1.00 0.29 0.00 -0.02 0.00 0.00 57.16 58.31 2jsf n GLU 95 Cb 0.59 -1.49 0.55 0.00 -0.02 0.00 0.00 31.44 31.07 2jsf n GLU 95 CO 0.00 0.00 0.00 -1.35 1.18 0.00 0.00 177.13 176.96 2jsf h PRO 96 N 0.00 0.23 -0.19 3.49 0.11 -1.90 -3.17 132.00 130.57 2jsf h PRO 96 Ca 0.22 -0.01 -0.25 0.00 0.11 0.00 0.00 66.00 66.06 2jsf h PRO 96 Cb 0.38 -0.05 -0.19 0.00 0.11 0.00 0.00 31.00 31.25 2jsf h PRO 96 CO -0.64 0.15 -0.50 0.41 -0.21 0.00 0.00 178.00 177.21 2jsf n GLY 97 N -1.40 1.25 3.66 -0.55 0.00 0.89 -4.92 105.19 104.12 2jsf n GLY 97 Ca 0.33 -0.26 -0.30 0.00 0.00 0.00 0.00 46.02 45.78 2jsf n GLY 97 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2jsf s GLN 98 N -0.22 2.48 0.00 1.61 0.74 0.90 -2.04 119.66 123.13 2jsf s GLN 98 Ca 0.23 -0.86 0.00 0.00 0.05 0.00 0.00 55.36 54.79 2jsf s GLN 98 Cb 0.37 -2.50 0.00 0.00 1.10 0.00 0.00 33.01 31.98 2jsf s GLN 98 CO -0.07 0.54 0.00 1.28 -0.55 0.00 0.00 175.29 176.50 2jsf n LEU 99 N 0.69 0.00 -3.85 3.68 4.32 0.12 -4.87 117.00 117.09 2jsf n LEU 99 Ca -0.12 0.00 -0.11 0.00 -0.02 0.00 0.00 56.01 55.77 2jsf n LEU 99 Cb 0.52 0.00 -0.09 0.00 -1.62 0.00 0.00 43.42 42.23 2jsf n LEU 99 CO 0.37 -0.00 -0.11 -0.54 -1.22 0.00 0.00 177.39 175.90 2jsf s LYS 100 N 0.09 0.66 -0.14 3.23 1.02 -1.26 -1.78 119.74 121.57 2jsf s LYS 100 Ca 0.00 -0.57 -0.04 0.00 0.02 0.00 0.00 55.97 55.39 2jsf s LYS 100 Cb 0.00 0.27 0.05 0.00 -0.52 0.00 0.00 37.83 37.63 2jsf s LYS 100 CO 0.00 -0.18 0.06 -0.51 -0.92 0.00 0.00 175.35 173.80 2jsf s LEU 101 N -1.93 0.52 -0.06 3.17 1.43 0.46 -4.86 118.68 117.41 2jsf s LEU 101 Ca -0.07 -0.46 -0.23 0.00 -1.03 0.00 0.00 54.13 52.34 2jsf s LEU 101 Cb -0.02 -0.32 -0.04 0.00 0.03 0.00 0.00 46.19 45.83 2jsf s LEU 101 CO -0.02 -0.30 0.67 0.54 0.23 0.00 0.00 176.35 177.46 2jsf s ASN 102 N 2.06 6.96 0.02 2.29 4.22 -1.25 0.18 114.94 129.43 2jsf s ASN 102 Ca 0.02 1.15 0.03 0.00 -2.14 0.00 0.00 52.86 51.92 2jsf s ASN 102 Cb -0.15 -2.39 -0.02 0.00 1.28 0.00 0.00 41.25 39.97 2jsf s ASN 102 CO -0.07 -0.08 -0.09 0.86 -2.04 0.00 0.00 177.10 175.67 2jsf s TRP 103 N 0.68 0.83 -0.38 1.54 -0.11 0.47 -4.85 118.94 117.13 2jsf s TRP 103 Ca 0.36 -0.31 -0.11 0.00 1.22 0.00 0.00 56.10 57.26 2jsf s TRP 103 Cb -0.17 -0.51 0.03 0.00 -1.50 0.00 0.00 33.47 31.32 2jsf s TRP 103 CO 0.17 -0.02 0.21 -0.06 -4.62 0.00 0.00 176.95 172.64 2jsf s PHE 104 N -0.75 3.24 -0.84 5.86 0.08 -1.26 -0.38 117.98 123.94 2jsf s PHE 104 Ca -0.01 -0.91 0.01 0.00 0.12 0.00 0.00 56.93 56.14 2jsf s PHE 104 Cb -0.06 -2.45 0.26 0.00 -0.57 0.00 0.00 43.02 40.19 2jsf s PHE 104 CO 0.00 -0.63 0.96 1.17 -0.10 0.00 0.00 175.22 176.62 2jsf n LYS 105 N 5.01 3.10 -1.52 0.44 3.00 -0.55 -4.86 118.16 122.78 2jsf n LYS 105 Ca -0.12 -4.58 -0.13 0.00 -0.00 0.00 0.00 58.31 53.48 2jsf n LYS 105 Cb 0.46 -2.37 0.08 0.00 0.00 0.00 0.00 35.03 33.19 2jsf n LYS 105 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.40 177.76 2jsf n LYS 106 N 1.41 0.01 -2.78 1.64 0.00 -1.26 -0.78 118.16 116.40 2jsf n LYS 106 Ca 0.26 -1.38 -0.10 0.00 -0.00 0.00 0.00 58.31 57.09 2jsf n LYS 106 Cb 0.37 -0.45 0.08 0.00 -0.00 0.00 0.00 35.03 35.03 2jsf n LYS 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 2jsf n GLY 107 N 0.74 0.88 0.14 2.58 0.00 -1.26 -4.92 105.19 103.35 2jsf n GLY 107 Ca 0.09 -0.15 -0.22 0.00 0.00 0.00 0.00 46.02 45.73 2jsf n GLY 107 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 2jsf h SER 108 N 3.05 0.64 -2.33 1.61 0.87 -2.05 -3.48 113.55 111.86 2jsf h SER 108 Ca -0.08 -0.86 0.17 0.00 -1.23 0.00 0.00 61.79 59.79 2jsf h SER 108 Cb 1.08 -0.21 -0.32 0.00 -0.44 0.00 0.00 62.40 62.52 2jsf h SER 108 CO 0.18 1.71 0.79 -0.55 -0.53 0.00 0.00 176.83 178.43 2jsf s SER 109 N -7.32 -0.13 -0.42 6.23 0.15 -1.26 -5.10 113.70 105.84 2jsf s SER 109 Ca -0.13 0.25 0.08 0.00 0.70 0.00 0.00 55.95 56.85 2jsf s SER 109 Cb 0.05 0.30 0.26 0.00 -1.71 0.00 0.00 66.02 64.92 2jsf s SER 109 CO 0.88 -0.04 0.71 0.00 1.20 0.00 0.00 173.24 175.98 2jsf n LEU 110 N 1.78 -0.91 -3.60 3.45 -0.00 -1.26 -5.11 117.00 111.34 2jsf n LEU 110 Ca -0.11 -4.22 -0.06 0.00 -0.00 0.00 0.00 56.01 51.62 2jsf n LEU 110 Cb 0.57 0.74 -0.04 0.00 -0.00 0.00 0.00 43.42 44.68 2jsf n LEU 110 CO 0.02 2.08 0.95 -1.83 -0.00 0.00 0.00 177.39 178.60 2jsf s GLU 111 N -0.63 0.36 -0.43 1.47 1.03 -1.26 -5.10 118.70 114.14 2jsf s GLU 111 Ca 0.34 0.03 0.08 0.00 0.03 0.00 0.00 54.97 55.44 2jsf s GLU 111 Cb 0.22 0.17 0.29 0.00 -0.80 0.00 0.00 34.13 34.01 2jsf s GLU 111 CO -0.15 -0.12 0.84 0.72 -1.33 0.00 0.00 175.26 175.22 2jsf n HIS 112 N 0.45 -1.79 -4.56 4.83 8.25 -1.26 -5.12 115.22 116.02 2jsf n HIS 112 Ca -0.04 -2.71 -0.23 0.00 -0.26 0.00 0.00 57.72 54.47 2jsf n HIS 112 Cb 0.58 0.73 -0.14 0.00 1.12 0.00 0.00 29.99 32.29 2jsf n HIS 112 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2jsf s HIS 113 N -0.53 1.49 0.01 4.41 -3.43 -1.26 -5.03 115.29 110.95 2jsf s HIS 113 Ca 0.32 -0.34 0.00 0.00 -0.80 0.00 0.00 55.06 54.24 2jsf s HIS 113 Cb 0.26 -0.90 0.00 0.00 -1.43 0.00 0.00 32.58 30.51 2jsf s HIS 113 CO -0.12 0.04 0.00 0.72 -2.00 0.00 0.00 174.74 173.38 2jsf n HIS 114 N 2.08 -2.05 -1.84 0.38 8.25 -1.26 -5.04 115.22 115.74 2jsf n HIS 114 Ca -0.17 0.02 -0.39 0.00 -0.26 0.00 0.00 57.72 56.92 2jsf n HIS 114 Cb 0.54 0.54 0.03 0.00 1.12 0.00 0.00 29.99 32.22 2jsf n HIS 114 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2jsf s HIS 115 N -1.01 2.40 0.00 4.41 3.76 -1.26 -4.10 115.29 119.49 2jsf s HIS 115 Ca 0.00 1.36 0.00 0.00 -0.15 0.00 0.00 55.06 56.27 2jsf s HIS 115 Cb 0.00 -3.79 0.00 0.00 1.11 0.00 0.00 32.58 29.90 2jsf s HIS 115 CO 0.00 -2.76 0.00 0.72 -0.85 0.00 0.00 174.74 171.85 2jsf n HIS 116 N -0.71 0.00 1.49 1.40 -0.00 -1.26 -5.27 115.22 110.87 2jsf n HIS 116 Ca 0.08 0.00 0.14 0.00 -0.00 0.00 0.00 57.72 57.94 2jsf n HIS 116 Cb 0.44 0.00 0.52 0.00 -0.00 0.00 0.00 29.99 30.95 2jsf n HIS 116 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06