#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jsf s ASP 2 N 0.00 -0.56 -0.16 7.83 1.47 -1.26 -5.04 116.67 118.95 2jsf s ASP 2 Ca 0.00 0.08 0.18 0.00 1.18 0.00 0.00 52.55 53.98 2jsf s ASP 2 Cb 0.00 0.58 0.43 0.00 -0.34 0.00 0.00 42.92 43.59 2jsf s ASP 2 CO 0.00 -0.91 1.31 2.29 0.68 0.00 0.00 175.17 178.54 2jsf n LYS 3 N -0.19 2.24 -2.65 2.11 2.85 -1.26 -5.02 118.16 116.24 2jsf n LYS 3 Ca -0.17 -2.74 -0.40 0.00 -1.05 0.00 0.00 58.31 53.95 2jsf n LYS 3 Cb 0.64 -1.70 -0.05 0.00 -0.65 0.00 0.00 35.03 33.26 2jsf n LYS 3 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 2jsf s LEU 4 N -2.86 4.57 -0.31 -5.58 1.02 -1.26 -4.92 118.68 109.34 2jsf s LEU 4 Ca 0.38 2.05 0.01 0.00 0.02 0.00 0.00 54.13 56.59 2jsf s LEU 4 Cb 0.32 -3.68 0.05 0.00 0.02 0.00 0.00 46.19 42.90 2jsf s LEU 4 CO 0.06 0.01 1.05 0.00 0.02 0.00 0.00 176.35 177.49 2jsf n GLN 5 N 1.24 0.12 -3.64 1.70 10.64 -1.26 -5.16 117.38 121.02 2jsf n GLN 5 Ca -0.01 -0.63 -0.15 0.00 -1.83 0.00 0.00 57.00 54.38 2jsf n GLN 5 Cb 0.47 -0.01 -0.08 0.00 -0.86 0.00 0.00 30.24 29.76 2jsf n GLN 5 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 2jsf s LEU 6 N -2.08 -0.10 0.04 2.61 1.43 -1.26 -5.09 118.68 114.23 2jsf s LEU 6 Ca 0.03 0.74 0.01 0.00 -1.03 0.00 0.00 54.13 53.88 2jsf s LEU 6 Cb 0.05 2.00 -0.04 0.00 0.03 0.00 0.00 46.19 48.23 2jsf s LEU 6 CO -0.02 -0.40 0.12 -0.75 0.23 0.00 0.00 176.35 175.53 2jsf s LYS 7 N -0.61 3.13 0.00 1.70 2.20 -1.26 -5.00 119.74 119.90 2jsf s LYS 7 Ca -0.07 -0.53 0.00 0.00 -0.36 0.00 0.00 55.97 55.01 2jsf s LYS 7 Cb -0.03 -2.88 0.00 0.00 -1.51 0.00 0.00 37.83 33.41 2jsf s LYS 7 CO 0.05 0.61 0.00 0.41 -0.36 0.00 0.00 175.35 176.06 2jsf n GLY 8 N 0.68 0.48 3.74 5.54 0.00 -1.26 -4.73 105.19 109.63 2jsf n GLY 8 Ca -0.09 -1.99 -0.37 0.00 0.00 0.00 0.00 46.02 43.57 2jsf n GLY 8 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2jsf s MET 9 N -1.44 2.67 0.27 1.61 -1.94 -1.26 -5.02 119.30 114.19 2jsf s MET 9 Ca 0.00 2.01 0.08 0.00 -1.71 0.00 0.00 55.69 56.06 2jsf s MET 9 Cb 0.00 -1.87 -0.04 0.00 2.01 0.00 0.00 34.83 34.93 2jsf s MET 9 CO 0.00 -1.49 0.18 0.45 -0.01 0.00 0.00 175.02 174.15 2jsf s SER 10 N -1.44 5.26 0.00 3.03 0.15 -1.26 -5.05 113.70 114.39 2jsf s SER 10 Ca 0.81 -0.40 0.00 0.00 0.70 0.00 0.00 55.95 57.07 2jsf s SER 10 Cb -0.36 -1.19 0.00 0.00 -1.71 0.00 0.00 66.02 62.76 2jsf s SER 10 CO 0.38 -0.10 0.00 0.00 1.20 0.00 0.00 173.24 174.72 2jsf n TYR 11 N -1.16 -0.19 0.00 3.44 9.36 -1.26 -5.04 117.16 122.30 2jsf n TYR 11 Ca -0.06 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.16 2jsf n TYR 11 Cb 0.59 0.26 0.00 0.00 -0.63 0.00 0.00 39.34 39.55 2jsf n TYR 11 CO 0.00 0.00 0.00 0.45 0.22 0.00 0.00 176.86 177.53 2jsf n SER 12 N -1.77 0.76 -2.70 2.98 2.88 -1.26 -5.01 113.62 109.50 2jsf n SER 12 Ca 0.00 0.00 -0.02 0.00 -1.33 0.00 0.00 58.87 57.52 2jsf n SER 12 Cb 0.00 0.11 -0.02 0.00 -0.75 0.00 0.00 64.21 63.55 2jsf n SER 12 CO 0.00 0.00 0.00 0.80 -1.23 0.00 0.00 175.04 174.61 2jsf n MET 13 N -0.52 -3.79 -1.53 -1.46 0.00 -1.26 -4.54 117.12 104.03 2jsf n MET 13 Ca 0.00 2.97 -0.18 0.00 -0.00 0.00 0.00 57.70 60.49 2jsf n MET 13 Cb 0.04 -5.16 -0.14 0.00 0.00 0.00 0.00 33.22 27.96 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 7.27 0.24 0.00 0.00 5.66 -1.26 -4.52 114.28 121.66 2jsf n THR 15 Ca 0.57 -0.05 0.00 0.00 -3.05 0.00 0.00 64.05 61.52 2jsf n THR 15 Cb 0.29 -0.57 0.00 0.00 -1.55 0.00 0.00 70.33 68.50 2jsf n THR 15 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2jsf n GLY 16 N 1.32 -2.96 2.79 1.09 0.00 -1.25 -4.68 105.19 101.50 2jsf n GLY 16 Ca 0.06 -0.60 -0.21 0.00 0.00 0.00 0.00 46.02 45.27 2jsf n GLY 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2jsf n LYS 17 N 0.00 0.66 -4.04 1.61 5.02 -1.24 -4.38 118.16 115.79 2jsf n LYS 17 Ca 0.00 -2.87 -0.14 0.00 -2.02 0.00 0.00 58.31 53.28 2jsf n LYS 17 Cb 0.00 1.52 -0.14 0.00 -0.02 0.00 0.00 35.03 36.39 2jsf n LYS 17 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 2jsf s PHE 18 N -2.80 0.32 -0.23 2.13 0.40 -1.26 0.26 117.98 116.80 2jsf s PHE 18 Ca 0.16 -0.14 -0.03 0.00 -0.60 0.00 0.00 56.93 56.33 2jsf s PHE 18 Cb 0.01 -0.21 0.01 0.00 0.51 0.00 0.00 43.02 43.34 2jsf s PHE 18 CO 0.12 -0.03 -0.06 0.21 0.70 0.00 0.00 175.22 176.16 2jsf s LYS 19 N -0.35 3.16 0.12 0.44 2.20 0.02 -4.61 119.74 120.72 2jsf s LYS 19 Ca -0.01 -0.76 -0.31 0.00 -0.36 0.00 0.00 55.97 54.52 2jsf s LYS 19 Cb -0.03 -2.98 -0.11 0.00 -1.51 0.00 0.00 37.83 33.20 2jsf s LYS 19 CO -0.00 -0.27 1.84 0.28 -0.36 0.00 0.00 175.35 176.84 2jsf n VAL 20 N 4.75 0.38 -0.06 4.02 0.31 -1.26 0.46 118.33 126.92 2jsf n VAL 20 Ca -0.18 -0.07 -0.04 0.00 -0.01 0.00 0.00 64.34 64.05 2jsf n VAL 20 Cb 0.49 -2.11 -0.15 0.00 -0.91 0.00 0.00 33.84 31.16 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 4.72 1.05 -3.66 2.52 0.31 0.27 -4.80 118.33 118.74 2jsf n VAL 21 Ca 0.18 -0.75 -0.10 0.00 -0.01 0.00 0.00 64.34 63.66 2jsf n VAL 21 Cb 0.37 -0.42 -0.08 0.00 -0.91 0.00 0.00 33.84 32.80 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 0.62 0.99 5.55 2.20 0.39 -4.95 119.74 121.76 2jsf s LYS 22 Ca -0.08 0.99 -0.15 0.00 -0.36 0.00 0.00 55.97 56.37 2jsf s LYS 22 Cb 0.08 0.16 0.03 0.00 -1.51 0.00 0.00 37.83 36.59 2jsf s LYS 22 CO 0.85 -0.13 0.17 -1.91 -0.36 0.00 0.00 175.35 173.96 2jsf n GLU 23 N 3.82 -0.52 -1.70 4.03 2.13 -1.26 -2.76 120.64 124.37 2jsf n GLU 23 Ca -0.19 -0.12 -0.43 0.00 0.66 0.00 0.00 57.16 57.08 2jsf n GLU 23 Cb 0.57 -1.72 -0.03 0.00 0.27 0.00 0.00 31.44 30.53 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 -3.65 0.44 -4.06 6.31 2.08 -1.26 -4.47 119.36 114.75 2jsf n ILE 24 Ca 0.04 -0.11 -0.22 0.00 0.56 0.00 0.00 62.75 63.02 2jsf n ILE 24 Cb 0.56 -1.77 -0.05 0.00 -0.75 0.00 0.00 39.64 37.62 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 0.57 3.55 -0.10 -1.39 0.00 0.73 -4.80 121.76 120.31 2jsf s ALA 25 Ca 0.72 -1.67 0.00 0.00 0.00 0.00 0.00 51.96 51.01 2jsf s ALA 25 Cb -0.57 -0.98 -0.02 0.00 0.00 0.00 0.00 23.12 21.55 2jsf s ALA 25 CO 0.41 0.11 -0.10 -1.83 0.00 0.00 0.00 175.76 174.35 2jsf s GLU 26 N -3.86 3.12 0.45 0.00 1.03 -1.26 0.32 118.70 118.50 2jsf s GLU 26 Ca 0.36 -0.63 0.01 0.00 0.03 0.00 0.00 54.97 54.75 2jsf s GLU 26 Cb -0.05 -2.62 -0.00 0.00 -0.80 0.00 0.00 34.13 30.66 2jsf s GLU 26 CO 0.24 0.40 0.65 0.95 -1.33 0.00 0.00 175.26 176.17 2jsf s THR 27 N -0.11 3.86 -1.90 1.83 -4.23 0.29 -4.88 115.64 110.50 2jsf s THR 27 Ca -0.00 -0.59 0.29 0.00 -1.18 0.00 0.00 61.69 60.22 2jsf s THR 27 Cb -0.13 -3.41 0.78 0.00 1.34 0.00 0.00 72.50 71.07 2jsf s THR 27 CO 0.03 -0.27 2.08 0.00 -0.54 0.00 0.00 174.62 175.92 2jsf n GLN 28 N -2.05 0.83 -0.09 3.99 10.64 -1.26 -2.95 117.38 126.50 2jsf n GLN 28 Ca 0.02 0.00 0.11 0.00 -1.83 0.00 0.00 57.00 55.31 2jsf n GLN 28 Cb 0.58 -1.50 0.33 0.00 -0.86 0.00 0.00 30.24 28.79 2jsf n GLN 28 CO 0.00 0.00 0.00 1.58 -1.83 0.00 0.00 177.06 176.81 2jsf n HIS 29 N -1.05 0.23 -0.88 2.61 -0.00 -1.26 -4.89 115.22 109.98 2jsf n HIS 29 Ca 0.21 -0.11 0.00 0.00 0.46 0.00 0.00 57.72 58.27 2jsf n HIS 29 Cb 0.12 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.99 2jsf n HIS 29 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 2jsf n GLY 30 N 1.25 0.91 2.68 1.57 0.00 -1.15 -5.07 105.19 105.38 2jsf n GLY 30 Ca 0.17 -0.54 -0.23 0.00 0.00 0.00 0.00 46.02 45.41 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 -2.62 0.00 -4.11 2.61 -2.24 -1.25 -4.10 114.28 102.57 2jsf n THR 31 Ca 0.00 -1.79 -0.15 0.00 -2.27 0.00 0.00 64.05 59.84 2jsf n THR 31 Cb 0.16 0.41 -0.14 0.00 -2.10 0.00 0.00 70.33 68.66 2jsf n THR 31 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2jsf s ILE 32 N -2.42 0.41 -0.12 2.28 1.01 0.22 -0.55 121.20 122.03 2jsf s ILE 32 Ca 0.03 -0.44 -0.01 0.00 0.00 0.00 0.00 60.65 60.22 2jsf s ILE 32 Cb 0.00 -0.39 -0.03 0.00 0.01 0.00 0.00 42.46 42.05 2jsf s ILE 32 CO 0.02 -0.03 -0.06 -0.69 0.00 0.00 0.00 174.94 174.18 2jsf s VAL 33 N -0.46 3.71 -0.19 2.92 1.01 0.97 -0.10 120.40 128.26 2jsf s VAL 33 Ca -0.02 -0.44 0.00 0.00 0.00 0.00 0.00 61.98 61.52 2jsf s VAL 33 Cb -0.04 -2.57 0.02 0.00 0.00 0.00 0.00 36.38 33.78 2jsf s VAL 33 CO -0.00 0.54 -0.17 -0.51 0.00 0.00 0.00 175.10 174.96 2jsf s ILE 34 N -0.09 2.27 -0.24 2.22 -1.16 0.57 0.26 121.20 125.02 2jsf s ILE 34 Ca 0.01 -0.90 -0.09 0.00 -0.51 0.00 0.00 60.65 59.15 2jsf s ILE 34 Cb -0.13 -1.98 -0.04 0.00 0.61 0.00 0.00 42.46 40.91 2jsf s ILE 34 CO 0.03 0.50 0.13 -0.60 -2.81 0.00 0.00 174.94 172.19 2jsf s ARG 35 N 1.31 3.94 0.12 3.50 3.52 -1.11 0.12 118.95 130.34 2jsf s ARG 35 Ca 0.05 -0.34 -0.11 0.00 -0.13 0.00 0.00 55.73 55.20 2jsf s ARG 35 Cb -0.13 -3.48 0.01 0.00 -1.56 0.00 0.00 34.95 29.78 2jsf s ARG 35 CO -0.11 -0.03 0.27 0.14 -0.81 0.00 0.00 175.30 174.76 2jsf s VAL 36 N 1.26 0.11 -0.21 7.11 -7.23 0.92 0.95 120.40 123.30 2jsf s VAL 36 Ca 0.06 -1.09 -0.06 0.00 -1.81 0.00 0.00 61.98 59.08 2jsf s VAL 36 Cb -0.14 -1.43 -0.03 0.00 0.56 0.00 0.00 36.38 35.33 2jsf s VAL 36 CO 0.06 -0.48 0.03 -1.58 -0.31 0.00 0.00 175.10 172.82 2jsf s GLN 37 N -3.88 3.71 0.12 4.82 -0.44 0.17 0.18 119.66 124.34 2jsf s GLN 37 Ca 0.08 -0.47 -0.31 0.00 -2.50 0.00 0.00 55.36 52.16 2jsf s GLN 37 Cb 0.04 -3.18 -0.10 0.00 -1.64 0.00 0.00 33.01 28.13 2jsf s GLN 37 CO -0.08 0.02 1.79 -0.47 0.50 0.00 0.00 175.29 177.05 2jsf s TYR 38 N 1.03 2.24 0.00 1.67 5.04 -1.26 -0.80 117.35 125.27 2jsf s TYR 38 Ca 0.03 0.06 0.00 0.00 -2.44 0.00 0.00 57.07 54.72 2jsf s TYR 38 Cb -0.14 -4.14 0.00 0.00 0.35 0.00 0.00 41.96 38.03 2jsf s TYR 38 CO 0.02 -4.67 0.00 0.39 -1.34 0.00 0.00 175.55 169.96 2jsf n GLU 39 N 5.55 3.82 0.00 4.97 -0.58 0.72 -4.07 120.64 131.06 2jsf n GLU 39 Ca 0.17 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.91 2jsf n GLU 39 Cb 0.38 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.25 2jsf n GLU 39 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2jsf n GLY 40 N 5.00 1.21 3.03 0.62 0.00 -1.26 -3.67 105.19 110.12 2jsf n GLY 40 Ca 0.00 -0.46 -0.16 0.00 0.00 0.00 0.00 46.02 45.39 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 0.93 0.00 1.61 2.15 -1.26 -4.83 116.67 111.27 2jsf s ASP 41 Ca 0.00 -0.29 0.00 0.00 0.43 0.00 0.00 52.55 52.69 2jsf s ASP 41 Cb 0.00 -0.06 0.00 0.00 -0.30 0.00 0.00 42.92 42.56 2jsf s ASP 41 CO 0.00 -0.00 0.00 0.61 -0.17 0.00 0.00 175.17 175.61 2jsf n GLY 42 N 2.36 0.00 7.00 2.66 0.00 -1.26 -3.92 105.19 112.03 2jsf n GLY 42 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.49 -4.52 1.61 2.88 -1.26 -4.06 113.62 106.78 2jsf n SER 43 Ca 0.00 0.00 -0.24 0.00 -1.33 0.00 0.00 58.87 57.30 2jsf n SER 43 Cb 0.00 0.00 -0.14 0.00 -0.75 0.00 0.00 64.21 63.32 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 0.30 -4.11 -1.46 -0.02 -1.24 -4.32 135.00 124.15 2jsf n PRO 44 Ca 0.00 -0.26 -0.10 0.00 -2.02 0.00 0.00 63.50 61.12 2jsf n PRO 44 Cb 0.00 -2.20 -0.09 0.00 -0.02 0.00 0.00 33.50 31.19 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 -4.07 3.79 -0.24 0.00 1.02 -1.26 -0.62 119.74 118.36 2jsf s LYS 46 Ca 0.28 0.52 -0.09 0.00 0.02 0.00 0.00 55.97 56.70 2jsf s LYS 46 Cb 0.05 -2.35 -0.04 0.00 -0.52 0.00 0.00 37.83 34.96 2jsf s LYS 46 CO 0.06 -0.08 0.13 0.42 -0.92 0.00 0.00 175.35 174.97 2jsf s ILE 47 N -2.43 5.03 0.61 2.17 -1.09 0.83 0.30 121.20 126.63 2jsf s ILE 47 Ca 0.52 0.07 -0.19 0.00 -2.23 0.00 0.00 60.65 58.82 2jsf s ILE 47 Cb -0.10 -3.35 -0.02 0.00 -1.58 0.00 0.00 42.46 37.40 2jsf s ILE 47 CO 0.32 0.34 1.28 -2.84 -1.23 0.00 0.00 174.94 172.81 2jsf s PRO 48 N 1.26 2.77 0.06 2.79 0.02 -1.26 -4.06 135.00 136.57 2jsf s PRO 48 Ca 0.06 2.04 -0.26 0.00 0.02 0.00 0.00 61.00 62.86 2jsf s PRO 48 Cb -0.14 -1.94 0.07 0.00 0.02 0.00 0.00 34.50 32.50 2jsf s PRO 48 CO 0.05 -1.42 0.62 0.12 -0.33 0.00 0.00 177.00 176.04 2jsf s PHE 49 N -1.42 -0.57 -0.30 6.54 2.19 -1.26 -1.60 117.98 121.56 2jsf s PHE 49 Ca 0.79 0.66 -0.16 0.00 0.33 0.00 0.00 56.93 58.56 2jsf s PHE 49 Cb -0.36 0.46 0.18 0.00 -1.31 0.00 0.00 43.02 41.99 2jsf s PHE 49 CO 0.39 -0.72 1.17 -2.00 1.83 0.00 0.00 175.22 175.89 2jsf s GLU 50 N -2.54 0.07 -0.00 10.12 2.56 -0.08 -4.92 118.70 123.90 2jsf s GLU 50 Ca -0.05 0.10 0.01 0.00 0.00 0.00 0.00 54.97 55.04 2jsf s GLU 50 Cb -0.01 0.05 0.04 0.00 2.00 0.00 0.00 34.13 36.22 2jsf s GLU 50 CO -0.02 -0.09 1.00 -0.89 -0.56 0.00 0.00 175.26 174.70 2jsf n ILE 51 N 5.34 0.06 0.06 -3.70 5.41 -1.26 0.32 119.36 125.59 2jsf n ILE 51 Ca -0.02 -0.06 0.00 0.00 1.00 0.00 0.00 62.75 63.67 2jsf n ILE 51 Cb 0.56 -0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.48 2jsf n ILE 51 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 176.55 177.70 2jsf n MET 52 N -0.35 0.00 -2.52 0.38 0.00 -1.26 -3.82 117.12 109.56 2jsf n MET 52 Ca 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 57.70 57.64 2jsf n MET 52 Cb 0.05 0.00 0.04 0.00 0.00 0.00 0.00 33.22 33.31 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 -2.81 -2.61 -1.71 3.17 2.03 -1.26 -4.51 116.55 108.84 2jsf n ASP 53 Ca 0.00 -0.28 0.00 0.00 0.52 0.00 0.00 54.79 55.03 2jsf n ASP 53 Cb 0.00 -2.54 0.00 0.00 -0.72 0.00 0.00 41.12 37.86 2jsf n ASP 53 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 2jsf n LEU 54 N -2.34 -2.19 -0.20 -2.67 4.77 -1.26 -4.70 117.00 108.41 2jsf n LEU 54 Ca -0.10 3.22 -0.03 0.00 -0.03 0.00 0.00 56.01 59.07 2jsf n LEU 54 Cb 0.57 -3.33 -0.01 0.00 -2.33 0.00 0.00 43.42 38.31 2jsf n LEU 54 CO 0.26 0.17 -0.02 1.21 -1.33 0.00 0.00 177.39 177.68 2jsf n GLU 55 N -1.30 -0.57 -0.16 3.23 4.07 -1.26 -4.84 120.64 119.81 2jsf n GLU 55 Ca 0.00 0.38 0.06 0.00 -0.06 0.00 0.00 57.16 57.54 2jsf n GLU 55 Cb 0.12 -3.98 0.09 0.00 -0.06 0.00 0.00 31.44 27.61 2jsf n GLU 55 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70 2jsf n LYS 56 N -2.15 1.09 -0.11 5.31 4.01 -1.26 -4.77 118.16 120.28 2jsf n LYS 56 Ca -0.03 -2.01 0.23 0.00 -0.51 0.00 0.00 58.31 55.99 2jsf n LYS 56 Cb 0.18 -1.17 0.67 0.00 -0.51 0.00 0.00 35.03 34.20 2jsf n LYS 56 CO 0.00 0.00 0.00 0.07 -1.11 0.00 0.00 177.40 176.36 2jsf h ARG 57 N 0.00 0.08 0.00 1.97 0.11 -1.94 0.29 114.38 114.89 2jsf h ARG 57 Ca 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 59.98 60.07 2jsf h ARG 57 Cb 1.05 -0.02 0.00 0.00 1.11 0.00 0.00 29.97 32.11 2jsf h ARG 57 CO 0.00 0.06 0.09 0.45 0.10 0.00 0.00 179.97 180.67 2jsf h HIS 58 N 0.09 0.00 -2.17 4.08 3.86 -2.00 -3.29 115.15 115.71 2jsf h HIS 58 Ca 0.36 0.00 -0.47 0.00 -1.16 0.00 0.00 60.37 59.10 2jsf h HIS 58 Cb 1.29 0.00 -0.34 0.00 1.06 0.00 0.00 27.41 29.42 2jsf h HIS 58 CO -0.00 0.00 -0.79 0.14 0.86 0.00 0.00 177.93 178.14 2jsf s VAL 59 N -3.59 -0.09 -0.51 2.45 -7.23 0.10 -4.86 120.40 106.67 2jsf s VAL 59 Ca -0.03 -1.56 -0.26 0.00 -1.81 0.00 0.00 61.98 58.33 2jsf s VAL 59 Cb 0.07 -0.88 0.03 0.00 0.56 0.00 0.00 36.38 36.15 2jsf s VAL 59 CO 0.21 -0.81 0.98 -0.76 -0.31 0.00 0.00 175.10 174.41 2jsf s LEU 60 N 0.99 3.93 0.00 1.32 1.43 -1.24 -4.72 118.68 120.39 2jsf s LEU 60 Ca 0.21 -0.01 0.00 0.00 -1.03 0.00 0.00 54.13 53.31 2jsf s LEU 60 Cb -0.13 -3.10 0.00 0.00 0.03 0.00 0.00 46.19 42.99 2jsf s LEU 60 CO -0.05 -1.18 0.00 0.61 0.23 0.00 0.00 176.35 175.96 2jsf n GLY 61 N 5.01 1.21 3.69 -3.19 0.00 -1.26 -4.09 105.19 106.54 2jsf n GLY 61 Ca 0.06 -1.97 -0.09 0.00 0.00 0.00 0.00 46.02 44.02 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 0.50 1.59 -0.13 1.61 3.00 0.13 -4.90 118.95 120.74 2jsf s ARG 62 Ca 0.00 -0.84 0.02 0.00 -1.00 0.00 0.00 55.73 53.91 2jsf s ARG 62 Cb 0.00 0.59 0.01 0.00 0.00 0.00 0.00 34.95 35.55 2jsf s ARG 62 CO 0.00 -0.71 -0.18 -0.51 0.00 0.00 0.00 175.30 173.90 2jsf s LEU 63 N -2.87 1.89 0.08 -0.88 1.43 -1.26 0.25 118.68 117.32 2jsf s LEU 63 Ca 0.08 -0.52 0.12 0.00 -1.03 0.00 0.00 54.13 52.78 2jsf s LEU 63 Cb -0.04 -1.27 -0.16 0.00 0.03 0.00 0.00 46.19 44.75 2jsf s LEU 63 CO 0.00 0.03 1.02 0.40 0.23 0.00 0.00 176.35 178.03 2jsf h ILE 64 N 5.92 1.07 -0.97 -0.59 5.03 0.14 -3.21 117.51 124.92 2jsf h ILE 64 Ca -0.34 -2.74 -0.59 0.00 -0.12 0.00 0.00 64.86 61.07 2jsf h ILE 64 Cb 1.17 2.49 -0.29 0.00 -3.03 0.00 0.00 36.82 37.16 2jsf h ILE 64 CO 0.53 0.61 0.76 0.41 -0.68 0.00 0.00 178.15 179.78 2jsf n THR 65 N -3.15 3.39 -1.06 -0.27 -1.04 0.16 -4.95 114.28 107.37 2jsf n THR 65 Ca -0.07 -2.42 -0.34 0.00 -2.04 0.00 0.00 64.05 59.18 2jsf n THR 65 Cb 0.93 -0.88 0.02 0.00 -1.82 0.00 0.00 70.33 68.57 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 -0.95 0.00 -4.06 12.58 0.31 -1.21 -1.80 118.33 123.19 2jsf n VAL 66 Ca 0.60 -0.45 -0.30 0.00 -0.01 0.00 0.00 64.34 64.18 2jsf n VAL 66 Cb 1.08 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 33.95 2jsf n VAL 66 CO 0.00 0.00 0.00 -0.46 -1.32 0.00 0.00 176.83 175.05 2jsf n ASN 67 N 2.45 -0.20 -4.60 4.52 0.23 -1.26 -4.86 115.26 111.54 2jsf n ASN 67 Ca 0.05 -1.11 -0.30 0.00 -0.53 0.00 0.00 54.58 52.69 2jsf n ASN 67 Cb 0.44 -1.37 0.20 0.00 -2.08 0.00 0.00 39.78 36.97 2jsf n ASN 67 CO 0.00 0.00 0.00 -0.81 -0.93 0.00 0.00 177.26 175.52 2jsf n PRO 68 N -4.20 -1.13 -3.88 -0.53 -0.04 -0.75 -4.56 135.00 119.91 2jsf n PRO 68 Ca -0.24 -0.28 -0.11 0.00 -0.04 0.00 0.00 63.50 62.83 2jsf n PRO 68 Cb 0.57 -2.30 -0.10 0.00 -0.04 0.00 0.00 33.50 31.63 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 -2.56 0.08 0.23 0.52 1.01 -1.26 0.29 121.20 119.51 2jsf s ILE 69 Ca 0.67 -0.63 0.06 0.00 0.00 0.00 0.00 60.65 60.75 2jsf s ILE 69 Cb -0.24 -0.38 -0.03 0.00 0.01 0.00 0.00 42.46 41.82 2jsf s ILE 69 CO 0.61 -0.35 0.28 -0.69 0.00 0.00 0.00 174.94 174.79 2jsf s VAL 70 N -1.21 4.92 -0.02 2.92 1.01 0.21 -4.91 120.40 123.33 2jsf s VAL 70 Ca -0.13 -1.13 0.08 0.00 0.00 0.00 0.00 61.98 60.80 2jsf s VAL 70 Cb -0.07 -3.65 -0.12 0.00 0.00 0.00 0.00 36.38 32.53 2jsf s VAL 70 CO 0.01 -0.31 0.17 0.41 0.00 0.00 0.00 175.10 175.38 2jsf n THR 71 N -1.22 0.00 -1.10 3.92 -1.04 -1.26 -2.38 114.28 111.20 2jsf n THR 71 Ca -0.08 -0.18 0.02 0.00 -2.04 0.00 0.00 64.05 61.77 2jsf n THR 71 Cb 0.57 0.33 0.03 0.00 -1.82 0.00 0.00 70.33 69.44 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 -1.76 0.91 -0.35 -2.82 1.02 -1.26 -3.60 120.64 112.78 2jsf n GLU 72 Ca -0.01 -1.32 0.00 0.00 -0.02 0.00 0.00 57.16 55.81 2jsf n GLU 72 Cb 0.20 -0.83 0.00 0.00 -0.02 0.00 0.00 31.44 30.80 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 -0.42 0.00 0.00 3.49 4.81 -1.26 -4.56 118.16 120.22 2jsf n LYS 73 Ca 0.04 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.48 2jsf n LYS 73 Cb 0.54 -2.90 0.00 0.00 0.02 0.00 0.00 35.03 32.68 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 0.10 -4.61 3.14 -0.08 -1.26 -4.11 116.55 109.73 2jsf n ASP 74 Ca 0.00 -0.89 -0.43 0.00 -1.51 0.00 0.00 54.79 51.96 2jsf n ASP 74 Cb 0.00 0.01 -0.02 0.00 2.34 0.00 0.00 41.12 43.45 2jsf n ASP 74 CO 0.00 0.00 0.00 -0.55 0.12 0.00 0.00 177.20 176.77 2jsf s SER 75 N -0.01 6.34 -0.31 1.67 0.15 -1.26 -4.62 113.70 115.65 2jsf s SER 75 Ca 0.00 1.19 -0.35 0.00 0.70 0.00 0.00 55.95 57.49 2jsf s SER 75 Cb 0.00 -2.54 -0.11 0.00 -1.71 0.00 0.00 66.02 61.66 2jsf s SER 75 CO 0.00 -1.37 2.13 -2.65 1.20 0.00 0.00 173.24 172.55 2jsf n PRO 76 N 7.88 1.23 -3.62 5.44 -0.02 -1.26 -4.34 135.00 140.31 2jsf n PRO 76 Ca 0.18 0.36 -0.36 0.00 -2.02 0.00 0.00 63.50 61.66 2jsf n PRO 76 Cb 0.47 -2.49 -0.06 0.00 -0.02 0.00 0.00 33.50 31.40 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 6.75 5.16 -0.16 -1.45 1.01 0.47 -4.71 120.40 127.46 2jsf s VAL 77 Ca 1.07 0.46 -0.05 0.00 0.00 0.00 0.00 61.98 63.45 2jsf s VAL 77 Cb -0.83 -3.62 -0.04 0.00 0.00 0.00 0.00 36.38 31.89 2jsf s VAL 77 CO 0.50 0.40 0.02 0.20 0.00 0.00 0.00 175.10 176.22 2jsf s ASN 78 N -1.54 5.30 -0.20 3.32 0.02 -1.23 -0.06 114.94 120.56 2jsf s ASN 78 Ca 0.28 0.02 -0.01 0.00 -1.02 0.00 0.00 52.86 52.13 2jsf s ASN 78 Cb -0.14 -1.85 0.01 0.00 0.02 0.00 0.00 41.25 39.29 2jsf s ASN 78 CO 0.15 0.20 -0.13 -0.63 0.02 0.00 0.00 177.10 176.72 2jsf s ILE 79 N 0.20 2.65 -0.42 0.60 -1.09 0.33 -4.74 121.20 118.73 2jsf s ILE 79 Ca 0.02 -0.75 -0.19 0.00 -2.23 0.00 0.00 60.65 57.50 2jsf s ILE 79 Cb -0.13 -2.17 0.02 0.00 -1.58 0.00 0.00 42.46 38.60 2jsf s ILE 79 CO 0.01 0.48 0.52 -0.70 -1.23 0.00 0.00 174.94 174.03 2jsf s GLU 80 N 1.37 3.25 0.22 2.79 2.56 -1.24 -0.31 118.70 127.34 2jsf s GLU 80 Ca 0.05 -0.52 0.09 0.00 0.00 0.00 0.00 54.97 54.58 2jsf s GLU 80 Cb -0.14 -3.94 -0.05 0.00 2.00 0.00 0.00 34.13 32.01 2jsf s GLU 80 CO -0.09 -0.88 -0.16 0.00 -0.56 0.00 0.00 175.26 173.58 2jsf s ALA 81 N 2.43 2.15 -0.37 6.30 0.00 0.86 0.17 121.76 133.31 2jsf s ALA 81 Ca 0.17 -1.70 -0.18 0.00 0.00 0.00 0.00 51.96 50.25 2jsf s ALA 81 Cb -0.16 -0.12 0.00 0.00 0.00 0.00 0.00 23.12 22.84 2jsf s ALA 81 CO 0.16 0.11 0.52 -2.00 0.00 0.00 0.00 175.76 174.55 2jsf s GLU 82 N -3.60 3.53 0.14 0.00 2.56 0.69 0.71 118.70 122.74 2jsf s GLU 82 Ca 0.24 -0.24 -0.30 0.00 0.00 0.00 0.00 54.97 54.67 2jsf s GLU 82 Cb -0.02 -3.84 -0.07 0.00 2.00 0.00 0.00 34.13 32.20 2jsf s GLU 82 CO 0.08 -0.71 1.20 -1.25 -0.56 0.00 0.00 175.26 174.03 2jsf s PRO 83 N 2.43 4.47 0.00 4.30 0.04 -1.26 0.18 135.00 145.16 2jsf s PRO 83 Ca 0.19 1.83 0.00 0.00 0.04 0.00 0.00 61.00 63.06 2jsf s PRO 83 Cb -0.15 -3.28 0.00 0.00 0.04 0.00 0.00 34.50 31.10 2jsf s PRO 83 CO 0.14 -0.15 0.00 -0.35 0.04 0.00 0.00 177.00 176.68 2jsf n PRO 84 N 3.08 1.20 -3.55 0.56 -0.04 -1.26 -4.93 135.00 130.07 2jsf n PRO 84 Ca 0.06 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.11 2jsf n PRO 84 Cb 0.45 0.00 -0.09 0.00 -0.04 0.00 0.00 33.50 33.82 2jsf n PRO 84 CO 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 175.50 175.58 2jsf s PHE 85 N 0.00 3.33 -0.37 0.54 5.36 -1.26 -4.65 117.98 120.93 2jsf s PHE 85 Ca 0.00 -1.48 0.00 0.00 -0.96 0.00 0.00 56.93 54.49 2jsf s PHE 85 Cb 0.00 -3.12 0.00 0.00 -0.34 0.00 0.00 43.02 39.56 2jsf s PHE 85 CO 0.00 -0.87 0.00 0.41 -1.46 0.00 0.00 175.22 173.30 2jsf n GLY 86 N 4.97 0.41 3.78 13.12 0.00 0.03 -4.93 105.19 122.57 2jsf n GLY 86 Ca -0.10 -2.12 -0.31 0.00 0.00 0.00 0.00 46.02 43.49 2jsf n GLY 86 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2jsf s ASP 87 N -4.00 4.55 -0.21 1.61 -1.08 -1.26 -0.95 116.67 115.33 2jsf s ASP 87 Ca 0.00 1.66 -0.29 0.00 -0.52 0.00 0.00 52.55 53.41 2jsf s ASP 87 Cb 0.00 -2.41 0.14 0.00 -1.46 0.00 0.00 42.92 39.19 2jsf s ASP 87 CO 0.00 -1.98 1.08 -0.44 0.52 0.00 0.00 175.17 174.34 2jsf s SER 88 N -3.55 -0.33 -0.31 -0.34 0.01 0.79 -4.81 113.70 105.16 2jsf s SER 88 Ca 0.61 0.44 0.02 0.00 1.31 0.00 0.00 55.95 58.33 2jsf s SER 88 Cb -0.16 0.38 0.08 0.00 0.21 0.00 0.00 66.02 66.53 2jsf s SER 88 CO 0.56 -0.24 0.01 -0.31 0.41 0.00 0.00 173.24 173.66 2jsf s TYR 89 N -0.73 3.51 -0.37 2.43 1.51 -1.25 0.26 117.35 122.70 2jsf s TYR 89 Ca 0.01 -2.55 -0.29 0.00 -1.01 0.00 0.00 57.07 53.23 2jsf s TYR 89 Cb -0.02 -2.51 0.00 0.00 -0.11 0.00 0.00 41.96 39.33 2jsf s TYR 89 CO -0.02 -0.91 1.44 0.42 -1.11 0.00 0.00 175.55 175.37 2jsf s ILE 90 N 1.04 3.89 0.05 2.71 1.01 0.70 -4.01 121.20 126.59 2jsf s ILE 90 Ca 0.02 0.94 -0.17 0.00 0.00 0.00 0.00 60.65 61.43 2jsf s ILE 90 Cb -0.20 -4.11 -0.06 0.00 0.01 0.00 0.00 42.46 38.10 2jsf s ILE 90 CO -0.06 -0.64 0.50 -0.63 0.00 0.00 0.00 174.94 174.12 2jsf s ILE 91 N 5.36 4.86 -0.03 2.92 1.09 0.15 -0.33 121.20 135.22 2jsf s ILE 91 Ca 0.63 1.04 0.05 0.00 -1.10 0.00 0.00 60.65 61.27 2jsf s ILE 91 Cb -0.16 -3.81 -0.01 0.00 -1.06 0.00 0.00 42.46 37.42 2jsf s ILE 91 CO 0.31 0.55 -0.17 -0.63 -0.10 0.00 0.00 174.94 174.90 2jsf s ILE 92 N -1.11 1.39 0.00 2.92 1.01 -0.62 -0.91 121.20 123.88 2jsf s ILE 92 Ca 0.27 -0.73 0.00 0.00 0.00 0.00 0.00 60.65 60.20 2jsf s ILE 92 Cb -0.18 -1.17 0.00 0.00 0.01 0.00 0.00 42.46 41.12 2jsf s ILE 92 CO 0.17 0.40 0.00 0.61 0.00 0.00 0.00 174.94 176.11 2jsf n GLY 93 N 2.86 -1.76 3.40 6.18 0.00 -0.63 0.28 105.19 115.53 2jsf n GLY 93 Ca -0.16 -1.56 -0.30 0.00 0.00 0.00 0.00 46.02 44.00 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 2.42 0.00 1.61 -7.23 -1.26 -4.37 120.40 111.57 2jsf s VAL 94 Ca 0.00 -1.47 0.00 0.00 -1.81 0.00 0.00 61.98 58.70 2jsf s VAL 94 Cb 0.00 -2.02 0.00 0.00 0.56 0.00 0.00 36.38 34.92 2jsf s VAL 94 CO 0.00 0.24 0.00 -0.62 -0.31 0.00 0.00 175.10 174.41 2jsf n GLU 95 N 1.34 0.00 -0.87 4.82 1.02 -1.26 -0.16 120.64 125.52 2jsf n GLU 95 Ca -0.17 0.00 -0.21 0.00 -0.02 0.00 0.00 57.16 56.77 2jsf n GLU 95 Cb 0.52 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 31.88 2jsf n GLU 95 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 2jsf n PRO 96 N -3.38 0.01 -0.46 3.49 -0.04 -1.26 -1.90 135.00 131.47 2jsf n PRO 96 Ca 0.00 -0.65 0.00 0.00 -0.04 0.00 0.00 63.50 62.81 2jsf n PRO 96 Cb 0.00 -2.04 0.00 0.00 -0.04 0.00 0.00 33.50 31.42 2jsf n PRO 96 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2jsf n GLY 97 N 4.60 0.88 3.21 0.55 0.00 -1.20 -4.65 105.19 108.59 2jsf n GLY 97 Ca 0.25 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.92 2jsf n GLY 97 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2jsf n GLN 98 N -2.00 -0.10 -2.85 1.61 7.27 0.77 -4.32 117.38 117.77 2jsf n GLN 98 Ca 0.00 -0.01 -0.21 0.00 0.07 0.00 0.00 57.00 56.85 2jsf n GLN 98 Cb 0.00 -1.40 0.08 0.00 2.41 0.00 0.00 30.24 31.32 2jsf n GLN 98 CO 0.00 0.00 0.00 -0.51 0.07 0.00 0.00 177.06 176.62 2jsf s LEU 99 N 3.64 3.10 -0.20 1.69 1.43 0.81 -4.88 118.68 124.28 2jsf s LEU 99 Ca 0.49 -0.61 -0.15 0.00 -1.03 0.00 0.00 54.13 52.83 2jsf s LEU 99 Cb -0.22 -1.87 0.06 0.00 0.03 0.00 0.00 46.19 44.19 2jsf s LEU 99 CO 0.74 -1.50 0.52 -0.75 0.23 0.00 0.00 176.35 175.59 2jsf s LYS 100 N -4.83 0.56 -0.05 1.70 2.20 -1.26 -1.59 119.74 116.47 2jsf s LYS 100 Ca 0.63 0.83 -0.01 0.00 -0.36 0.00 0.00 55.97 57.06 2jsf s LYS 100 Cb -0.06 0.18 0.03 0.00 -1.51 0.00 0.00 37.83 36.47 2jsf s LYS 100 CO 0.41 -0.11 0.02 -0.51 -0.36 0.00 0.00 175.35 174.79 2jsf s LEU 101 N 0.82 0.62 -0.16 5.43 1.02 0.55 -4.92 118.68 122.04 2jsf s LEU 101 Ca -0.04 -0.03 -0.22 0.00 0.02 0.00 0.00 54.13 53.86 2jsf s LEU 101 Cb -0.05 -0.31 -0.03 0.00 0.02 0.00 0.00 46.19 45.82 2jsf s LEU 101 CO -0.07 -0.18 0.67 0.21 0.02 0.00 0.00 176.35 177.00 2jsf s ASN 102 N 1.78 6.80 0.16 2.29 3.84 -1.26 0.25 114.94 128.81 2jsf s ASN 102 Ca 0.01 0.97 0.09 0.00 0.21 0.00 0.00 52.86 54.14 2jsf s ASN 102 Cb -0.13 -2.38 -0.04 0.00 -0.55 0.00 0.00 41.25 38.16 2jsf s ASN 102 CO -0.04 -0.25 -0.20 0.86 -2.79 0.00 0.00 177.10 174.69 2jsf s TRP 103 N 1.64 1.92 0.07 0.43 -0.00 0.71 -4.92 118.94 118.79 2jsf s TRP 103 Ca 0.32 -0.44 0.09 0.00 -0.00 0.00 0.00 56.10 56.08 2jsf s TRP 103 Cb -0.16 -0.97 -0.03 0.00 -0.00 0.00 0.00 33.47 32.31 2jsf s TRP 103 CO 0.12 0.35 -0.25 -0.59 -0.00 0.00 0.00 176.95 176.58 2jsf s PHE 104 N -1.84 2.35 -0.27 5.86 -0.12 -1.26 -0.15 117.98 122.56 2jsf s PHE 104 Ca 0.15 -0.38 -0.04 0.00 -0.05 0.00 0.00 56.93 56.61 2jsf s PHE 104 Cb -0.07 -1.36 0.09 0.00 -0.63 0.00 0.00 43.02 41.05 2jsf s PHE 104 CO 0.07 0.21 0.12 0.21 -0.05 0.00 0.00 175.22 175.77 2jsf s LYS 105 N -1.51 0.25 -0.29 1.99 2.36 -0.13 -4.93 119.74 117.49 2jsf s LYS 105 Ca 0.13 -0.52 0.17 0.00 -2.55 0.00 0.00 55.97 53.20 2jsf s LYS 105 Cb -0.10 -1.40 0.48 0.00 -1.05 0.00 0.00 37.83 35.76 2jsf s LYS 105 CO 0.04 -0.95 1.11 1.63 1.55 0.00 0.00 175.35 178.73 2jsf n LYS 106 N 5.20 2.30 -3.80 4.03 5.02 -1.26 -0.78 118.16 128.86 2jsf n LYS 106 Ca -0.06 -3.73 -0.20 0.00 -2.02 0.00 0.00 58.31 52.31 2jsf n LYS 106 Cb 0.43 -1.79 -0.17 0.00 -0.02 0.00 0.00 35.03 33.48 2jsf n LYS 106 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 2jsf s GLY 107 N -3.64 0.29 -0.11 0.72 0.00 -1.26 -5.11 107.32 98.21 2jsf s GLY 107 Ca 0.35 0.10 0.03 0.00 0.00 0.00 0.00 44.72 45.20 2jsf s GLY 107 CO -0.02 1.00 -0.23 -0.45 0.00 0.00 0.00 173.10 173.41 2jsf s SER 108 N 1.65 3.02 0.33 1.64 0.15 -1.26 -5.09 113.70 114.13 2jsf s SER 108 Ca -0.01 -0.56 -0.27 0.00 0.70 0.00 0.00 55.95 55.82 2jsf s SER 108 Cb -0.13 -1.38 -0.13 0.00 -1.71 0.00 0.00 66.02 62.67 2jsf s SER 108 CO -0.03 0.13 0.97 -1.20 1.20 0.00 0.00 173.24 174.31 2jsf n SER 109 N 3.69 1.12 0.23 5.45 7.64 -1.26 -4.88 113.62 125.61 2jsf n SER 109 Ca -0.19 1.13 -0.15 0.00 1.01 0.00 0.00 58.87 60.66 2jsf n SER 109 Cb 0.53 -1.29 -0.08 0.00 -1.01 0.00 0.00 64.21 62.35 2jsf n SER 109 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 2jsf h LEU 110 N 1.79 -0.45 -9.77 -3.43 6.46 -2.07 -3.41 115.31 104.43 2jsf h LEU 110 Ca -0.41 0.02 -0.52 0.00 -0.12 0.00 0.00 57.88 56.85 2jsf h LEU 110 Cb 1.34 0.12 0.04 0.00 -0.73 0.00 0.00 40.66 41.43 2jsf h LEU 110 CO 0.59 -0.32 0.59 -0.70 -0.62 0.00 0.00 178.44 177.99 2jsf s GLU 111 N -6.11 4.45 -0.15 1.25 2.12 -1.26 -4.92 118.70 114.07 2jsf s GLU 111 Ca -0.16 2.02 0.16 0.00 0.36 0.00 0.00 54.97 57.35 2jsf s GLU 111 Cb 0.05 -3.16 0.58 0.00 0.26 0.00 0.00 34.13 31.85 2jsf s GLU 111 CO 0.64 -0.10 1.49 0.72 -0.54 0.00 0.00 175.26 177.46 2jsf n HIS 112 N 1.70 1.15 0.24 5.30 8.25 -1.26 -4.59 115.22 126.01 2jsf n HIS 112 Ca 0.02 -0.76 0.17 0.00 -0.26 0.00 0.00 57.72 56.89 2jsf n HIS 112 Cb 0.43 -0.30 0.77 0.00 1.12 0.00 0.00 29.99 32.01 2jsf n HIS 112 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 2jsf h HIS 113 N 2.53 0.00 -1.87 4.41 -0.00 -1.97 -3.28 115.15 114.98 2jsf h HIS 113 Ca 0.00 0.00 -0.70 0.00 -0.00 0.00 0.00 60.37 59.67 2jsf h HIS 113 Cb 1.44 0.00 -0.15 0.00 -0.00 0.00 0.00 27.41 28.70 2jsf h HIS 113 CO 0.60 0.00 1.41 -1.58 -0.00 0.00 0.00 177.93 178.36 2jsf s HIS 114 N -4.28 3.17 0.34 2.45 2.46 -1.26 -4.98 115.29 113.18 2jsf s HIS 114 Ca -0.04 -1.73 0.07 0.00 0.47 0.00 0.00 55.06 53.84 2jsf s HIS 114 Cb 0.11 -4.43 -0.03 0.00 -0.13 0.00 0.00 32.58 28.10 2jsf s HIS 114 CO 0.37 -1.55 0.28 -1.01 -2.47 0.00 0.00 174.74 170.36 2jsf s HIS 115 N 2.70 2.89 -0.39 3.88 3.76 -1.24 -5.08 115.29 121.81 2jsf s HIS 115 Ca 0.43 -0.31 0.01 0.00 -0.15 0.00 0.00 55.06 55.04 2jsf s HIS 115 Cb -0.02 -1.79 0.27 0.00 1.11 0.00 0.00 32.58 32.15 2jsf s HIS 115 CO -0.02 0.20 1.12 -2.39 -0.85 0.00 0.00 174.74 172.80 2jsf n HIS 116 N -1.36 -1.63 -0.74 1.40 1.44 -1.26 -5.26 115.22 107.82 2jsf n HIS 116 Ca -0.02 -1.13 0.00 0.00 -2.01 0.00 0.00 57.72 54.56 2jsf n HIS 116 Cb 0.60 1.29 0.00 0.00 0.12 0.00 0.00 29.99 32.00 2jsf n HIS 116 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11