#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kni n LEU 2 N 0.00 2.46 -4.07 -0.89 7.94 -1.26 -5.08 117.00 116.10 3kni n LEU 2 Ca 0.00 -5.09 -0.15 0.00 -1.11 0.00 0.00 56.01 49.65 3kni n LEU 2 Cb 0.00 -0.49 -0.12 0.00 0.53 0.00 0.00 43.42 43.34 3kni n LEU 2 CO 0.00 1.82 -0.42 0.00 -1.11 0.00 0.00 177.39 177.68 3kni s MET 3 N -1.34 0.61 0.00 1.96 0.23 -1.26 -4.67 119.30 114.83 3kni s MET 3 Ca 0.28 -0.67 0.00 0.00 -1.03 0.00 0.00 55.69 54.28 3kni s MET 3 Cb 0.00 -0.49 0.00 0.00 -1.53 0.00 0.00 34.83 32.81 3kni s MET 3 CO -0.15 0.11 0.33 -0.35 -2.03 0.00 0.00 175.02 172.92 3kni n PRO 4 N 1.82 0.00 -3.42 3.16 -0.04 -1.26 -4.77 135.00 130.49 3kni n PRO 4 Ca -0.20 0.02 -0.26 0.00 -0.04 0.00 0.00 63.50 63.01 3kni n PRO 4 Cb 0.55 -1.78 -0.05 0.00 -0.04 0.00 0.00 33.50 32.18 3kni n PRO 4 CO 0.00 0.00 0.00 2.89 -0.04 0.00 0.00 175.50 178.35 3kni n ARG 5 N -0.83 -0.97 0.00 0.54 1.85 -1.26 -4.67 116.66 111.32 3kni n ARG 5 Ca 0.00 0.09 0.00 0.00 -1.00 0.00 0.00 57.85 56.94 3kni n ARG 5 Cb 0.28 -3.24 0.00 0.00 -1.05 0.00 0.00 32.46 28.46 3kni n ARG 5 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 3kni n ARG 6 N -2.82 0.00 -4.15 2.89 5.12 -1.26 -5.20 116.66 111.23 3kni n ARG 6 Ca 0.07 0.00 -0.16 0.00 -1.93 0.00 0.00 57.85 55.83 3kni n ARG 6 Cb 0.31 0.00 -0.06 0.00 -1.16 0.00 0.00 32.46 31.56 3kni n ARG 6 CO 0.00 0.00 0.00 -1.64 -1.93 0.00 0.00 177.63 174.06 3kni s MET 7 N -3.32 1.84 -0.03 5.56 -1.94 -1.26 -5.05 119.30 115.10 3kni s MET 7 Ca 0.00 -1.83 0.13 0.00 -1.71 0.00 0.00 55.69 52.27 3kni s MET 7 Cb 0.00 0.40 -0.20 0.00 2.01 0.00 0.00 34.83 37.04 3kni s MET 7 CO 0.00 -0.73 0.26 1.63 -0.01 0.00 0.00 175.02 176.16 3kni n LYS 8 N -0.57 0.61 -4.11 2.03 5.02 -1.26 -4.92 118.16 114.97 3kni n LYS 8 Ca 0.03 -0.11 -0.23 0.00 -2.02 0.00 0.00 58.31 55.99 3kni n LYS 8 Cb 0.62 -1.31 -0.17 0.00 -0.02 0.00 0.00 35.03 34.15 3kni n LYS 8 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 3kni s TYR 9 N -2.83 1.01 0.24 2.13 4.12 -1.26 -5.03 117.35 115.73 3kni s TYR 9 Ca -0.05 -0.37 -0.02 0.00 0.02 0.00 0.00 57.07 56.65 3kni s TYR 9 Cb 0.08 -0.88 0.29 0.00 -1.52 0.00 0.00 41.96 39.92 3kni s TYR 9 CO 0.54 -0.30 1.69 -0.09 0.02 0.00 0.00 175.55 177.41 3kni h ARG 10 N 7.58 0.71 -3.19 -0.62 2.43 -2.03 -3.43 114.38 115.83 3kni h ARG 10 Ca -0.31 -0.25 -0.29 0.00 -0.81 0.00 0.00 59.98 58.32 3kni h ARG 10 Cb 1.15 -0.05 -0.35 0.00 -0.42 0.00 0.00 29.97 30.30 3kni h ARG 10 CO 0.41 0.83 -0.64 -1.59 -1.51 0.00 0.00 179.97 177.47 3kni s LYS 11 N -4.70 0.03 0.40 0.20 -2.85 -1.26 -4.82 119.74 106.74 3kni s LYS 11 Ca -0.09 0.46 0.08 0.00 -1.00 0.00 0.00 55.97 55.42 3kni s LYS 11 Cb 0.14 -0.27 -0.02 0.00 -2.06 0.00 0.00 37.83 35.62 3kni s LYS 11 CO 0.82 -0.26 0.38 1.14 0.10 0.00 0.00 175.35 177.53 3kni s GLN 12 N 1.87 2.58 0.00 1.78 -2.07 -1.26 -5.09 119.66 117.47 3kni s GLN 12 Ca -0.01 -1.48 0.00 0.00 -1.82 0.00 0.00 55.36 52.05 3kni s GLN 12 Cb -0.12 -2.42 0.00 0.00 -1.09 0.00 0.00 33.01 29.38 3kni s GLN 12 CO -0.05 -0.16 0.00 1.04 -1.32 0.00 0.00 175.29 174.80 3kni n GLN 13 N -1.54 0.32 -0.05 9.60 3.00 -1.26 -4.94 117.38 122.51 3kni n GLN 13 Ca 0.03 0.00 -0.11 0.00 -0.01 0.00 0.00 57.00 56.91 3kni n GLN 13 Cb 0.61 0.00 -0.04 0.00 0.00 0.00 0.00 30.24 30.82 3kni n GLN 13 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.06 177.60 3kni n ARG 14 N -0.46 0.33 -1.37 -1.09 1.74 -1.26 -5.01 116.66 109.55 3kni n ARG 14 Ca 0.00 0.14 0.00 0.00 -0.77 0.00 0.00 57.85 57.22 3kni n ARG 14 Cb 0.00 -1.07 0.00 0.00 -1.02 0.00 0.00 32.46 30.37 3kni n ARG 14 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kni n GLY 15 N 2.14 -4.45 3.89 -0.13 0.00 -1.26 -4.97 105.19 100.42 3kni n GLY 15 Ca -0.19 -0.73 -0.29 0.00 0.00 0.00 0.00 46.02 44.81 3kni n GLY 15 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3kni s ARG 16 N -3.85 3.50 -1.16 1.61 3.52 -1.26 -5.01 118.95 116.31 3kni s ARG 16 Ca 0.00 0.40 -0.07 0.00 -0.13 0.00 0.00 55.73 55.93 3kni s ARG 16 Cb 0.00 -2.25 0.25 0.00 -1.56 0.00 0.00 34.95 31.40 3kni s ARG 16 CO 0.00 -0.40 1.56 1.28 -0.81 0.00 0.00 175.30 176.93 3kni n LEU 17 N -2.49 6.32 -4.62 -0.88 4.77 -1.26 -5.00 117.00 113.84 3kni n LEU 17 Ca 0.03 -4.97 -0.43 0.00 -0.03 0.00 0.00 56.01 50.62 3kni n LEU 17 Cb 0.55 -1.38 -0.02 0.00 -2.33 0.00 0.00 43.42 40.23 3kni n LEU 17 CO 0.55 1.49 1.25 -0.54 -1.33 0.00 0.00 177.39 178.82 3kni s LYS 18 N -1.34 3.80 0.50 3.23 -0.14 -1.26 -4.87 119.74 119.67 3kni s LYS 18 Ca 0.34 1.37 -0.11 0.00 -1.36 0.00 0.00 55.97 56.22 3kni s LYS 18 Cb 0.04 -3.97 -0.08 0.00 -1.68 0.00 0.00 37.83 32.15 3kni s LYS 18 CO 0.05 -1.27 -0.60 0.41 -0.76 0.00 0.00 175.35 173.18 3kni n GLY 19 N 4.59 -1.38 0.84 -3.33 0.00 -1.26 -4.90 105.19 99.76 3kni n GLY 19 Ca 0.17 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.15 3kni n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kni n ALA 20 N -2.04 0.00 -3.15 4.61 0.00 -1.25 -4.94 120.51 113.74 3kni n ALA 20 Ca -0.01 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.49 3kni n ALA 20 Cb 0.29 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.73 3kni n ALA 20 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kni s THR 21 N 0.00 -0.36 -0.40 0.00 2.01 -1.26 -3.96 115.64 111.68 3kni s THR 21 Ca 0.00 0.00 0.06 0.00 0.31 0.00 0.00 61.69 62.06 3kni s THR 21 Cb 0.00 -0.67 0.06 0.00 0.01 0.00 0.00 72.50 71.90 3kni s THR 21 CO 0.00 0.00 1.06 0.29 -0.69 0.00 0.00 174.62 175.28 3kni n LYS 22 N 5.31 0.04 -3.86 4.92 5.02 -1.26 -4.72 118.16 123.61 3kni n LYS 22 Ca 0.01 0.44 -0.02 0.00 -2.02 0.00 0.00 58.31 56.72 3kni n LYS 22 Cb 0.55 -1.84 0.01 0.00 -0.02 0.00 0.00 35.03 33.74 3kni n LYS 22 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 3kni s GLY 23 N -2.90 0.01 -0.54 0.72 0.00 -1.26 -5.01 107.32 98.35 3kni s GLY 23 Ca -0.01 -0.18 0.00 0.00 0.00 0.00 0.00 44.72 44.53 3kni s GLY 23 CO 0.06 2.33 0.00 0.61 0.00 0.00 0.00 173.10 176.10 3kni n GLY 24 N -0.68 0.71 0.12 0.20 0.00 -1.26 -4.67 105.19 99.61 3kni n GLY 24 Ca -0.03 -0.81 -0.21 0.00 0.00 0.00 0.00 46.02 44.96 3kni n GLY 24 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 3kni h ASP 25 N 0.00 0.45 -3.40 1.61 2.03 -1.88 0.73 116.42 115.97 3kni h ASP 25 Ca -0.11 -0.89 -0.55 0.00 -0.73 0.00 0.00 57.03 54.75 3kni h ASP 25 Cb 0.42 -0.15 -0.04 0.00 -0.83 0.00 0.00 39.33 38.73 3kni h ASP 25 CO 0.15 1.57 0.11 -0.72 -1.03 0.00 0.00 179.24 179.32 3kni s TYR 26 N -2.48 3.76 0.15 4.15 -0.85 -1.26 -4.67 117.35 116.16 3kni s TYR 26 Ca -0.17 1.42 -0.31 0.00 -0.52 0.00 0.00 57.07 57.49 3kni s TYR 26 Cb 0.03 -2.73 -0.07 0.00 0.38 0.00 0.00 41.96 39.57 3kni s TYR 26 CO 0.80 0.37 1.55 0.28 -1.52 0.00 0.00 175.55 177.02 3kni h VAL 27 N 3.92 0.01 0.00 -3.49 2.07 -1.95 -3.44 116.25 113.36 3kni h VAL 27 Ca -0.45 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.07 3kni h VAL 27 Cb 1.21 0.01 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 3kni h VAL 27 CO 0.69 0.00 0.00 0.00 0.02 0.00 0.00 177.57 178.28 3kni n ALA 28 N -3.18 0.00 0.02 1.67 0.00 -1.26 -4.55 120.51 113.21 3kni n ALA 28 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3kni n ALA 28 Cb 0.31 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.76 3kni n ALA 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kni n PHE 29 N -0.71 -0.06 -2.59 0.00 3.01 -1.26 -5.12 117.46 110.73 3kni n PHE 29 Ca 0.00 0.01 0.00 0.00 1.01 0.00 0.00 57.45 58.47 3kni n PHE 29 Cb 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 39.48 39.50 3kni n PHE 29 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kni n GLY 30 N 3.09 5.27 0.21 1.37 0.00 -1.26 -5.02 105.19 108.84 3kni n GLY 30 Ca 0.00 -2.04 -0.08 0.00 0.00 0.00 0.00 46.02 43.91 3kni n GLY 30 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3kni h ASP 31 N 0.00 -0.38 -4.23 1.61 3.32 0.18 -3.47 116.42 113.46 3kni h ASP 31 Ca 0.00 -0.02 -0.56 0.00 0.02 0.00 0.00 57.03 56.47 3kni h ASP 31 Cb 0.00 0.10 -0.23 0.00 0.22 0.00 0.00 39.33 39.41 3kni h ASP 31 CO 0.00 0.08 -0.83 -0.31 -1.72 0.00 0.00 179.24 176.46 3kni s TYR 32 N -3.10 1.77 0.00 4.55 4.12 -1.10 -4.32 117.35 119.26 3kni s TYR 32 Ca -0.07 -0.40 0.00 0.00 0.02 0.00 0.00 57.07 56.62 3kni s TYR 32 Cb 0.01 -1.00 0.00 0.00 -1.52 0.00 0.00 41.96 39.44 3kni s TYR 32 CO 0.23 0.16 0.00 0.41 0.02 0.00 0.00 175.55 176.37 3kni n GLY 33 N 1.39 5.14 2.68 0.71 0.00 -1.08 0.18 105.19 114.20 3kni n GLY 33 Ca -0.19 -1.98 -0.09 0.00 0.00 0.00 0.00 46.02 43.76 3kni n GLY 33 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3kni n LEU 34 N 0.00 -2.71 -4.77 0.99 7.94 0.11 -3.60 117.00 114.96 3kni n LEU 34 Ca 0.00 -3.32 -0.41 0.00 -1.11 0.00 0.00 56.01 51.17 3kni n LEU 34 Cb 0.00 0.75 -0.02 0.00 0.53 0.00 0.00 43.42 44.68 3kni n LEU 34 CO 0.00 1.96 0.97 0.54 -1.11 0.00 0.00 177.39 179.75 3kni s VAL 35 N 0.59 2.78 0.92 1.96 0.11 -0.21 -3.23 120.40 123.31 3kni s VAL 35 Ca 0.31 0.77 -0.13 0.00 -2.93 0.00 0.00 61.98 60.00 3kni s VAL 35 Cb 0.09 -3.49 0.14 0.00 -1.53 0.00 0.00 36.38 31.59 3kni s VAL 35 CO -0.13 0.18 1.17 0.00 -3.33 0.00 0.00 175.10 172.98 3kni s ALA 36 N -1.05 1.92 0.00 1.54 0.00 -0.13 -1.48 121.76 122.56 3kni s ALA 36 Ca 0.49 -0.66 0.00 0.00 0.00 0.00 0.00 51.96 51.79 3kni s ALA 36 Cb -0.39 -2.98 0.00 0.00 0.00 0.00 0.00 23.12 19.75 3kni s ALA 36 CO 0.51 -2.28 0.01 1.28 0.00 0.00 0.00 175.76 175.29 3kni n LEU 37 N -3.75 0.03 -3.63 0.00 7.99 -1.19 -3.65 117.00 112.80 3kni n LEU 37 Ca 0.08 -0.15 -0.11 0.00 -0.01 0.00 0.00 56.01 55.83 3kni n LEU 37 Cb 0.60 0.00 -0.07 0.00 -0.11 0.00 0.00 43.42 43.84 3kni n LEU 37 CO 0.55 0.01 0.66 -1.83 -1.51 0.00 0.00 177.39 175.26 3kni s GLU 38 N -0.24 0.60 0.50 3.23 -1.05 -1.26 -4.85 118.70 115.63 3kni s GLU 38 Ca 0.00 0.68 -0.18 0.00 -0.15 0.00 0.00 54.97 55.32 3kni s GLU 38 Cb 0.00 0.29 -0.14 0.00 -0.44 0.00 0.00 34.13 33.84 3kni s GLU 38 CO 0.00 -0.08 -0.01 -2.30 0.95 0.00 0.00 175.26 173.82 3kni n PRO 39 N 2.27 0.07 0.00 -4.83 -0.02 -1.26 -4.59 135.00 126.64 3kni n PRO 39 Ca -0.13 0.03 0.00 0.00 -2.02 0.00 0.00 63.50 61.38 3kni n PRO 39 Cb 0.56 -1.10 0.00 0.00 -0.02 0.00 0.00 33.50 32.94 3kni n PRO 39 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kni n ALA 40 N -1.49 0.00 -2.71 3.55 0.00 0.09 -4.99 120.51 114.95 3kni n ALA 40 Ca 0.09 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.13 3kni n ALA 40 Cb 0.47 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.87 3kni n ALA 40 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 3kni s TRP 41 N -1.32 3.58 0.18 0.00 0.52 -1.26 -1.32 118.94 119.32 3kni s TRP 41 Ca 0.00 1.27 0.07 0.00 0.02 0.00 0.00 56.10 57.47 3kni s TRP 41 Cb 0.00 -2.83 -0.04 0.00 -1.15 0.00 0.00 33.47 29.45 3kni s TRP 41 CO 0.00 0.07 0.01 0.42 0.02 0.00 0.00 176.95 177.47 3kni s ILE 42 N 0.85 3.76 0.09 2.03 1.09 -0.27 -4.95 121.20 123.80 3kni s ILE 42 Ca 0.38 -1.42 0.07 0.00 -1.10 0.00 0.00 60.65 58.58 3kni s ILE 42 Cb -0.18 -2.89 -0.04 0.00 -1.06 0.00 0.00 42.46 38.29 3kni s ILE 42 CO 0.19 -0.12 -0.12 0.42 -0.10 0.00 0.00 174.94 175.21 3kni s THR 43 N -1.75 3.26 0.22 2.92 -4.23 -1.26 -0.98 115.64 113.82 3kni s THR 43 Ca 0.28 -1.26 -0.08 0.00 -1.18 0.00 0.00 61.69 59.45 3kni s THR 43 Cb -0.09 -2.50 0.17 0.00 1.34 0.00 0.00 72.50 71.42 3kni s THR 43 CO 0.19 0.15 1.83 0.00 -0.54 0.00 0.00 174.62 176.25 3kni h ALA 44 N 3.78 1.02 -0.95 3.99 0.00 -1.85 0.13 119.26 125.37 3kni h ALA 44 Ca -0.49 0.01 0.29 0.00 0.00 0.00 0.00 54.91 54.71 3kni h ALA 44 Cb 1.17 -0.17 -0.15 0.00 0.00 0.00 0.00 17.79 18.64 3kni h ALA 44 CO 0.51 0.15 0.41 1.96 0.00 0.00 0.00 179.25 182.28 3kni h GLN 45 N 0.81 0.25 0.00 0.00 1.08 -1.94 -2.69 115.11 112.62 3kni h GLN 45 Ca 0.33 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.52 3kni h GLN 45 Cb 0.18 -0.06 0.00 0.00 -0.05 0.00 0.00 27.48 27.55 3kni h GLN 45 CO -0.18 0.17 0.00 1.04 -0.95 0.00 0.00 178.83 178.91 3kni n GLN 46 N -5.15 0.00 0.00 1.46 6.02 0.22 -3.34 117.38 116.59 3kni n GLN 46 Ca 0.27 0.41 0.00 0.00 -0.01 0.00 0.00 57.00 57.68 3kni n GLN 46 Cb 0.86 -1.05 0.00 0.00 1.02 0.00 0.00 30.24 31.08 3kni n GLN 46 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 3kni n ILE 47 N -1.74 0.00 -0.25 5.09 5.41 0.06 0.25 119.36 128.19 3kni n ILE 47 Ca 0.00 0.20 0.01 0.00 1.00 0.00 0.00 62.75 63.96 3kni n ILE 47 Cb 0.00 -0.28 0.08 0.00 -0.71 0.00 0.00 39.64 38.73 3kni n ILE 47 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 3kni h GLU 48 N 0.00 -0.00 -0.29 0.38 4.57 -1.72 0.76 114.58 118.29 3kni h GLU 48 Ca 0.00 0.00 0.08 0.00 -1.18 0.00 0.00 59.36 58.26 3kni h GLU 48 Cb 0.00 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.58 3kni h GLU 48 CO 0.00 -0.00 0.26 0.00 -1.18 0.00 0.00 179.01 178.08 3kni h ALA 49 N 1.70 2.06 0.02 2.92 0.00 0.34 -2.38 119.26 123.92 3kni h ALA 49 Ca 0.34 -0.01 -0.35 0.00 0.00 0.00 0.00 54.91 54.89 3kni h ALA 49 Cb 0.53 0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.28 3kni h ALA 49 CO -0.74 -0.40 -2.13 0.00 0.00 0.00 0.00 179.25 175.97 3kni n ALA 50 N -2.45 1.39 1.80 0.00 0.00 0.22 -3.71 120.51 117.77 3kni n ALA 50 Ca 0.04 -1.00 0.07 0.00 0.00 0.00 0.00 53.44 52.55 3kni n ALA 50 Cb 0.41 -0.45 0.41 0.00 0.00 0.00 0.00 19.45 19.82 3kni n ALA 50 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kni n ARG 51 N -3.05 0.90 -0.11 0.00 0.00 0.11 -2.39 116.66 112.12 3kni n ARG 51 Ca -0.30 0.00 -0.16 0.00 -0.00 0.00 0.00 57.85 57.39 3kni n ARG 51 Cb 1.08 -1.24 -0.10 0.00 0.00 0.00 0.00 32.46 32.20 3kni n ARG 51 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3kni n VAL 52 N -0.74 1.27 0.11 5.15 0.31 -0.94 -3.65 118.33 119.84 3kni n VAL 52 Ca 0.10 -0.48 0.18 0.00 -0.01 0.00 0.00 64.34 64.13 3kni n VAL 52 Cb 0.05 -1.30 0.74 0.00 -0.91 0.00 0.00 33.84 32.41 3kni n VAL 52 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kni h ALA 53 N -0.03 2.16 0.00 3.52 0.00 -1.55 0.53 119.26 123.89 3kni h ALA 53 Ca -0.50 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.38 3kni h ALA 53 Cb 1.76 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.57 3kni h ALA 53 CO -0.09 -0.47 -0.12 1.98 0.00 0.00 0.00 179.25 180.56 3kni h MET 54 N 0.00 0.00 0.00 0.00 -1.53 -1.67 -2.87 114.93 108.87 3kni h MET 54 Ca 0.16 0.00 -0.04 0.00 -3.44 0.00 0.00 59.70 56.38 3kni h MET 54 Cb 0.74 0.00 -0.01 0.00 -0.55 0.00 0.00 31.60 31.78 3kni h MET 54 CO -0.00 0.83 -0.21 -0.24 0.14 0.00 0.00 176.91 177.43 3kni h VAL 55 N -1.00 1.15 0.08 -5.77 3.04 -1.44 -3.02 116.25 109.29 3kni h VAL 55 Ca -0.03 -0.72 -0.00 0.00 -1.01 0.00 0.00 66.70 64.94 3kni h VAL 55 Cb 0.86 1.39 0.00 0.00 -2.01 0.00 0.00 31.29 31.53 3kni h VAL 55 CO -0.02 0.20 -0.04 0.03 -1.01 0.00 0.00 177.57 176.74 3kni h ARG 56 N 0.00 -0.11 0.00 4.17 3.08 -0.09 -2.72 114.38 118.72 3kni h ARG 56 Ca -0.00 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.06 3kni h ARG 56 Cb 0.37 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.44 3kni h ARG 56 CO 0.03 0.44 0.00 1.58 -1.07 0.00 0.00 179.97 180.95 3kni n HIS 57 N -4.83 0.00 -0.79 3.04 -0.00 -1.08 -1.02 115.22 110.53 3kni n HIS 57 Ca -0.08 0.00 -0.18 0.00 0.46 0.00 0.00 57.72 57.92 3kni n HIS 57 Cb 0.30 0.00 -0.06 0.00 -0.12 0.00 0.00 29.99 30.10 3kni n HIS 57 CO 0.00 0.00 0.00 1.97 0.46 0.00 0.00 176.34 178.77 3kni n PHE 58 N -0.29 0.90 -0.72 1.57 1.16 -1.15 -4.89 117.46 114.04 3kni n PHE 58 Ca 0.00 -1.70 -0.24 0.00 -1.87 0.00 0.00 57.45 53.65 3kni n PHE 58 Cb 0.00 -1.58 -0.01 0.00 -1.61 0.00 0.00 39.48 36.28 3kni n PHE 58 CO 0.00 0.00 0.00 2.89 -1.87 0.00 0.00 176.76 177.78 3kni n ARG 59 N 3.41 0.00 -3.25 3.97 1.85 -0.19 -1.93 116.66 120.52 3kni n ARG 59 Ca 0.43 0.00 -0.15 0.00 -1.00 0.00 0.00 57.85 57.12 3kni n ARG 59 Cb 0.37 -0.54 0.07 0.00 -1.05 0.00 0.00 32.46 31.31 3kni n ARG 59 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 3kni n ARG 60 N 0.68 -3.44 -1.92 2.89 1.74 -1.26 -4.97 116.66 110.39 3kni n ARG 60 Ca 0.07 0.84 -0.29 0.00 -0.77 0.00 0.00 57.85 57.70 3kni n ARG 60 Cb 0.20 -5.73 0.07 0.00 -1.02 0.00 0.00 32.46 25.98 3kni n ARG 60 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 3kni s GLY 61 N -3.66 1.61 -0.72 -0.13 0.00 -0.81 -5.03 107.32 98.58 3kni s GLY 61 Ca 0.31 -0.57 -0.11 0.00 0.00 0.00 0.00 44.72 44.36 3kni s GLY 61 CO 0.71 -0.12 0.63 -0.32 0.00 0.00 0.00 173.10 174.00 3kni s GLY 62 N -4.50 2.50 0.07 0.20 0.00 -1.25 -4.93 107.32 99.41 3kni s GLY 62 Ca 0.61 -3.14 0.00 0.00 0.00 0.00 0.00 44.72 42.18 3kni s GLY 62 CO 0.50 1.20 0.00 0.28 0.00 0.00 0.00 173.10 175.08 3kni n LYS 63 N 4.11 -1.64 -4.34 2.90 5.02 -1.26 -0.87 118.16 122.06 3kni n LYS 63 Ca 0.07 1.16 -0.34 0.00 -2.02 0.00 0.00 58.31 57.19 3kni n LYS 63 Cb 0.44 -1.62 -0.13 0.00 -0.02 0.00 0.00 35.03 33.69 3kni n LYS 63 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3kni s ILE 64 N -0.43 3.48 -0.27 -0.18 1.01 -1.26 -2.12 121.20 121.44 3kni s ILE 64 Ca 0.00 -0.49 -0.06 0.00 0.00 0.00 0.00 60.65 60.10 3kni s ILE 64 Cb 0.00 -2.53 -0.01 0.00 0.01 0.00 0.00 42.46 39.93 3kni s ILE 64 CO 0.00 0.48 0.05 -0.36 0.00 0.00 0.00 174.94 175.11 3kni s PHE 65 N 0.74 3.09 -0.55 3.97 0.08 0.21 -5.00 117.98 120.52 3kni s PHE 65 Ca -0.03 -0.81 -0.12 0.00 0.12 0.00 0.00 56.93 56.09 3kni s PHE 65 Cb -0.15 -2.22 0.14 0.00 -0.57 0.00 0.00 43.02 40.22 3kni s PHE 65 CO 0.02 -0.51 0.47 0.96 -0.10 0.00 0.00 175.22 176.06 3kni s ILE 66 N 1.53 4.77 -1.91 0.64 -4.36 -1.26 -1.86 121.20 118.75 3kni s ILE 66 Ca 0.04 -1.83 0.05 0.00 -0.26 0.00 0.00 60.65 58.66 3kni s ILE 66 Cb -0.16 -4.08 0.16 0.00 1.25 0.00 0.00 42.46 39.63 3kni s ILE 66 CO 0.02 -0.85 1.10 0.54 0.24 0.00 0.00 174.94 175.99 3kni n ARG 67 N 4.84 1.45 -4.26 0.37 1.74 0.12 -4.85 116.66 116.07 3kni n ARG 67 Ca -0.07 -0.65 -0.17 0.00 -0.77 0.00 0.00 57.85 56.20 3kni n ARG 67 Cb 0.41 -1.18 -0.11 0.00 -1.02 0.00 0.00 32.46 30.56 3kni n ARG 67 CO 0.00 0.00 0.00 0.96 -1.52 0.00 0.00 177.63 177.07 3kni s ILE 68 N -1.74 1.37 -0.02 0.55 -4.36 -1.26 -4.87 121.20 110.87 3kni s ILE 68 Ca 0.12 -1.92 -0.00 0.00 -0.26 0.00 0.00 60.65 58.59 3kni s ILE 68 Cb 0.06 -1.72 0.03 0.00 1.25 0.00 0.00 42.46 42.08 3kni s ILE 68 CO 0.08 -0.55 0.03 0.12 0.24 0.00 0.00 174.94 174.86 3kni s PHE 69 N -2.65 0.03 -1.03 1.37 5.36 -1.26 -5.08 117.98 114.73 3kni s PHE 69 Ca 0.14 0.14 -0.23 0.00 -0.96 0.00 0.00 56.93 56.01 3kni s PHE 69 Cb -0.02 -0.26 -0.04 0.00 -0.34 0.00 0.00 43.02 42.37 3kni s PHE 69 CO 0.03 -0.10 1.86 -1.25 -1.46 0.00 0.00 175.22 174.31 3kni s PRO 70 N 1.15 2.78 -0.12 10.12 0.04 -1.26 -4.32 135.00 143.39 3kni s PRO 70 Ca -0.08 -0.79 0.15 0.00 0.04 0.00 0.00 61.00 60.31 3kni s PRO 70 Cb -0.13 -5.19 0.27 0.00 0.04 0.00 0.00 34.50 29.49 3kni s PRO 70 CO -0.03 -3.32 1.14 -0.40 0.04 0.00 0.00 177.00 174.43 3kni n ASP 71 N 13.01 1.79 -4.53 6.66 5.68 0.19 -4.25 116.55 135.11 3kni n ASP 71 Ca 0.41 -3.01 -0.34 0.00 -0.50 0.00 0.00 54.79 51.35 3kni n ASP 71 Cb 0.47 -0.41 -0.11 0.00 -1.14 0.00 0.00 41.12 39.93 3kni n ASP 71 CO 0.00 0.00 0.00 -0.75 -1.33 0.00 0.00 177.20 175.12 3kni s LYS 72 N -2.35 3.76 0.61 0.11 2.20 0.30 -4.91 119.74 119.45 3kni s LYS 72 Ca 0.28 -0.46 -0.18 0.00 -0.36 0.00 0.00 55.97 55.25 3kni s LYS 72 Cb 0.26 -3.08 -0.03 0.00 -1.51 0.00 0.00 37.83 33.47 3kni s LYS 72 CO -0.00 0.17 1.21 -2.14 -0.36 0.00 0.00 175.35 174.23 3kni s PRO 73 N 0.60 2.90 -0.25 4.03 0.02 -1.26 -0.91 135.00 140.13 3kni s PRO 73 Ca 0.00 1.83 0.02 0.00 0.02 0.00 0.00 61.00 62.87 3kni s PRO 73 Cb -0.14 -1.92 0.06 0.00 0.02 0.00 0.00 34.50 32.53 3kni s PRO 73 CO 0.02 -1.26 -0.08 -0.47 -0.33 0.00 0.00 177.00 174.88 3kni s TYR 74 N -1.62 2.88 0.24 6.54 5.04 0.26 -4.79 117.35 125.90 3kni s TYR 74 Ca 0.77 -2.09 -0.30 0.00 -2.44 0.00 0.00 57.07 53.01 3kni s TYR 74 Cb -0.30 -1.81 -0.09 0.00 0.35 0.00 0.00 41.96 40.11 3kni s TYR 74 CO 0.34 -0.84 1.01 0.99 -1.34 0.00 0.00 175.55 175.72 3kni s THR 75 N 1.23 3.88 -0.30 4.34 2.01 -1.26 -2.28 115.64 123.25 3kni s THR 75 Ca -0.07 1.83 0.05 0.00 0.31 0.00 0.00 61.69 63.81 3kni s THR 75 Cb -0.19 -4.17 0.18 0.00 0.01 0.00 0.00 72.50 68.33 3kni s THR 75 CO -0.06 0.41 0.52 -0.75 -0.69 0.00 0.00 174.62 174.05 3kni s LYS 76 N -1.10 0.53 0.80 4.92 2.20 -1.10 -4.97 119.74 121.01 3kni s LYS 76 Ca 0.44 0.29 -0.14 0.00 -0.36 0.00 0.00 55.97 56.20 3kni s LYS 76 Cb -0.28 0.01 0.05 0.00 -1.51 0.00 0.00 37.83 36.10 3kni s LYS 76 CO 0.35 -1.06 1.02 1.63 -0.36 0.00 0.00 175.35 176.93 3kni n LYS 77 N 5.29 0.20 -0.36 4.03 5.02 -1.26 -4.03 118.16 127.05 3kni n LYS 77 Ca 0.04 0.14 -0.18 0.00 -2.02 0.00 0.00 58.31 56.29 3kni n LYS 77 Cb 0.52 -2.28 0.16 0.00 -0.02 0.00 0.00 35.03 33.41 3kni n LYS 77 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 3kni n PRO 78 N -2.63 -3.04 -2.83 1.97 -0.02 -1.26 -4.99 135.00 122.20 3kni n PRO 78 Ca 0.12 -0.95 -0.33 0.00 -2.02 0.00 0.00 63.50 60.33 3kni n PRO 78 Cb 0.50 -1.05 -0.06 0.00 -0.02 0.00 0.00 33.50 32.87 3kni n PRO 78 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3kni s LEU 79 N 0.00 3.92 0.00 2.45 1.02 -1.26 -4.04 118.68 120.77 3kni s LEU 79 Ca 0.41 1.58 0.00 0.00 0.02 0.00 0.00 54.13 56.14 3kni s LEU 79 Cb -0.06 -4.44 0.00 0.00 0.02 0.00 0.00 46.19 41.72 3kni s LEU 79 CO 0.33 -0.36 0.00 -0.62 0.02 0.00 0.00 176.35 175.72 3kni n GLU 80 N -0.73 0.00 -0.98 1.70 4.71 -1.26 -4.92 120.64 119.17 3kni n GLU 80 Ca 0.06 0.00 -0.29 0.00 -0.01 0.00 0.00 57.16 56.92 3kni n GLU 80 Cb 0.54 -3.31 0.17 0.00 -1.01 0.00 0.00 31.44 27.84 3kni n GLU 80 CO 0.00 0.00 0.00 0.54 0.09 0.00 0.00 177.13 177.76 3kni s VAL 81 N -0.60 2.36 0.64 2.62 0.11 -1.26 -5.06 120.40 119.22 3kni s VAL 81 Ca 0.00 0.12 0.06 0.00 -2.93 0.00 0.00 61.98 59.23 3kni s VAL 81 Cb 0.00 -2.44 0.12 0.00 -1.53 0.00 0.00 36.38 32.53 3kni s VAL 81 CO 0.00 -0.15 0.88 0.54 -3.33 0.00 0.00 175.10 173.04 3kni n ARG 82 N -4.21 0.33 -2.68 1.54 1.74 -1.26 -5.02 116.66 107.09 3kni n ARG 82 Ca 0.06 -2.97 -0.40 0.00 -0.77 0.00 0.00 57.85 53.77 3kni n ARG 82 Cb 0.55 -0.41 -0.05 0.00 -1.02 0.00 0.00 32.46 31.53 3kni n ARG 82 CO 0.00 0.00 0.00 -1.64 -1.52 0.00 0.00 177.63 174.47 3kni s MET 83 N -4.82 4.79 0.00 5.56 -1.94 -1.26 -4.90 119.30 116.73 3kni s MET 83 Ca 0.63 1.57 0.00 0.00 -1.71 0.00 0.00 55.69 56.18 3kni s MET 83 Cb -0.04 -3.27 0.00 0.00 2.01 0.00 0.00 34.83 33.53 3kni s MET 83 CO 0.41 0.41 0.00 0.41 -0.01 0.00 0.00 175.02 176.24 3kni n GLY 84 N 1.50 -1.39 2.71 -0.03 0.00 -1.26 -5.04 105.19 101.68 3kni n GLY 84 Ca -0.01 -2.10 -0.12 0.00 0.00 0.00 0.00 46.02 43.79 3kni n GLY 84 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kni n LYS 85 N 0.00 -4.70 -0.66 1.61 4.76 -1.26 -4.85 118.16 113.05 3kni n LYS 85 Ca 0.00 0.59 0.09 0.00 -2.87 0.00 0.00 58.31 56.11 3kni n LYS 85 Cb 0.00 -4.83 -0.02 0.00 -1.84 0.00 0.00 35.03 28.34 3kni n LYS 85 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3kni n GLY 86 N -1.15 -1.65 0.00 0.72 0.00 -1.26 -4.95 105.19 96.91 3kni n GLY 86 Ca -0.17 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.49 3kni n GLY 86 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kni n LYS 87 N -2.59 0.67 -0.66 1.61 4.81 -1.26 -5.09 118.16 115.64 3kni n LYS 87 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 3kni n LYS 87 Cb 0.30 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.35 3kni n LYS 87 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3kni n GLY 88 N 3.09 3.37 3.97 3.14 0.00 -1.26 -4.90 105.19 112.59 3kni n GLY 88 Ca 0.00 -2.10 -0.22 0.00 0.00 0.00 0.00 46.02 43.71 3kni n GLY 88 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3kni s ASN 89 N -0.64 6.00 -0.25 1.61 0.02 -1.26 -4.82 114.94 115.60 3kni s ASN 89 Ca 0.00 0.13 -0.09 0.00 -1.02 0.00 0.00 52.86 51.88 3kni s ASN 89 Cb 0.00 -1.54 -0.04 0.00 0.02 0.00 0.00 41.25 39.68 3kni s ASN 89 CO 0.00 -0.48 0.13 -0.69 0.02 0.00 0.00 177.10 176.08 3kni s VAL 90 N -2.33 4.97 -0.05 1.60 1.01 -1.26 -2.71 120.40 121.63 3kni s VAL 90 Ca 0.44 0.05 0.13 0.00 0.00 0.00 0.00 61.98 62.60 3kni s VAL 90 Cb -0.10 -3.33 -0.19 0.00 0.00 0.00 0.00 36.38 32.77 3kni s VAL 90 CO 0.34 0.33 0.29 -0.62 0.00 0.00 0.00 175.10 175.44 3kni n GLU 91 N 4.64 0.51 -3.76 2.72 -0.58 -0.97 -4.97 120.64 118.24 3kni n GLU 91 Ca -0.15 -0.11 -0.09 0.00 -0.42 0.00 0.00 57.16 56.39 3kni n GLU 91 Cb 0.52 -1.29 -0.04 0.00 -0.57 0.00 0.00 31.44 30.07 3kni n GLU 91 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 3kni s GLY 92 N -3.37 -0.06 0.14 0.62 0.00 -1.24 -5.03 107.32 98.37 3kni s GLY 92 Ca -0.04 -0.26 0.10 0.00 0.00 0.00 0.00 44.72 44.52 3kni s GLY 92 CO 0.52 -0.27 -0.22 -0.19 0.00 0.00 0.00 173.10 172.94 3kni s TYR 93 N -3.88 2.41 0.26 1.90 1.51 -1.26 0.91 117.35 119.19 3kni s TYR 93 Ca 0.10 -0.33 0.03 0.00 -1.01 0.00 0.00 57.07 55.86 3kni s TYR 93 Cb -0.01 -1.27 -0.04 0.00 -0.11 0.00 0.00 41.96 40.53 3kni s TYR 93 CO -0.02 0.39 0.19 0.14 -1.11 0.00 0.00 175.55 175.14 3kni s VAL 94 N -1.21 0.05 -0.04 0.71 -7.23 -0.09 -2.89 120.40 109.70 3kni s VAL 94 Ca 0.17 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.39 3kni s VAL 94 Cb -0.10 -2.50 -0.01 0.00 0.56 0.00 0.00 36.38 34.33 3kni s VAL 94 CO 0.08 0.00 -0.20 0.00 -0.31 0.00 0.00 175.10 174.67 3kni s ALA 95 N -3.82 1.74 0.16 1.32 0.00 -0.15 -0.54 121.76 120.47 3kni s ALA 95 Ca 0.39 -0.84 -0.29 0.00 0.00 0.00 0.00 51.96 51.23 3kni s ALA 95 Cb 0.05 -0.53 -0.07 0.00 0.00 0.00 0.00 23.12 22.57 3kni s ALA 95 CO 0.19 0.35 0.91 0.08 0.00 0.00 0.00 175.76 177.29 3kni s VAL 96 N -0.15 4.33 -0.04 0.00 1.01 -1.26 -1.11 120.40 123.18 3kni s VAL 96 Ca -0.01 1.99 -0.01 0.00 0.00 0.00 0.00 61.98 63.96 3kni s VAL 96 Cb -0.11 -4.28 0.03 0.00 0.00 0.00 0.00 36.38 32.01 3kni s VAL 96 CO 0.02 0.42 0.03 -0.69 0.00 0.00 0.00 175.10 174.88 3kni s VAL 97 N -0.63 0.01 0.30 2.92 1.01 -0.43 -4.92 120.40 118.65 3kni s VAL 97 Ca 0.42 0.27 0.10 0.00 0.00 0.00 0.00 61.98 62.77 3kni s VAL 97 Cb -0.24 -0.19 -0.05 0.00 0.00 0.00 0.00 36.38 35.90 3kni s VAL 97 CO 0.30 0.16 -0.02 -0.54 0.00 0.00 0.00 175.10 175.00 3kni s LYS 98 N 1.61 2.12 0.46 2.72 1.02 -1.26 -0.73 119.74 125.69 3kni s LYS 98 Ca -0.02 -1.61 -0.23 0.00 0.02 0.00 0.00 55.97 54.13 3kni s LYS 98 Cb -0.13 -2.01 -0.09 0.00 -0.52 0.00 0.00 37.83 35.08 3kni s LYS 98 CO -0.03 0.25 1.02 -2.30 -0.92 0.00 0.00 175.35 173.37 3kni n PRO 99 N -0.90 1.30 0.00 -1.68 -0.02 -1.25 -2.90 135.00 129.55 3kni n PRO 99 Ca -0.05 0.47 0.00 0.00 -2.02 0.00 0.00 63.50 61.90 3kni n PRO 99 Cb 0.61 -2.10 0.00 0.00 -0.02 0.00 0.00 33.50 31.98 3kni n PRO 99 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kni n GLY 100 N 1.18 2.88 3.36 -1.23 0.00 -1.24 -3.95 105.19 106.18 3kni n GLY 100 Ca 0.10 -0.74 -0.44 0.00 0.00 0.00 0.00 46.02 44.95 3kni n GLY 100 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3kni n ARG 101 N 0.00 0.15 -3.89 1.61 3.00 -1.14 -4.38 116.66 112.00 3kni n ARG 101 Ca 0.00 0.05 -0.33 0.00 -0.00 0.00 0.00 57.85 57.57 3kni n ARG 101 Cb 0.00 -1.12 -0.13 0.00 0.00 0.00 0.00 32.46 31.21 3kni n ARG 101 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3kni s VAL 102 N -1.44 2.83 -0.03 5.15 1.01 0.26 -0.96 120.40 127.21 3kni s VAL 102 Ca 0.61 -2.50 -0.26 0.00 0.00 0.00 0.00 61.98 59.83 3kni s VAL 102 Cb -0.71 -2.98 -0.20 0.00 0.00 0.00 0.00 36.38 32.49 3kni s VAL 102 CO 0.60 -0.70 1.23 0.24 0.00 0.00 0.00 175.10 176.47 3kni h MET 103 N 7.48 -0.02 -5.85 2.72 0.00 -1.84 -3.40 114.93 114.03 3kni h MET 103 Ca -0.07 0.00 -0.52 0.00 0.00 0.00 0.00 59.70 59.11 3kni h MET 103 Cb 1.00 0.00 -0.15 0.00 0.00 0.00 0.00 31.60 32.46 3kni h MET 103 CO 0.63 0.48 -0.75 -0.06 0.00 0.00 0.00 176.91 177.21 3kni s PHE 104 N -4.15 1.93 -0.00 -0.22 0.40 -1.26 0.11 117.98 114.78 3kni s PHE 104 Ca -0.16 -0.48 -0.28 0.00 -0.60 0.00 0.00 56.93 55.41 3kni s PHE 104 Cb 0.01 -0.88 0.08 0.00 0.51 0.00 0.00 43.02 42.74 3kni s PHE 104 CO 0.66 0.48 0.72 -1.83 0.70 0.00 0.00 175.22 175.95 3kni s GLU 105 N -3.47 1.04 0.24 0.44 -1.05 -0.78 0.04 118.70 115.16 3kni s GLU 105 Ca 0.24 -0.01 0.11 0.00 -0.15 0.00 0.00 54.97 55.17 3kni s GLU 105 Cb -0.03 0.49 -0.05 0.00 -0.44 0.00 0.00 34.13 34.10 3kni s GLU 105 CO 0.10 -0.38 -0.19 0.14 0.95 0.00 0.00 175.26 175.88 3kni s VAL 106 N -2.06 2.60 0.41 1.83 -7.23 0.13 -0.62 120.40 115.45 3kni s VAL 106 Ca -0.05 -2.15 0.03 0.00 -1.81 0.00 0.00 61.98 58.00 3kni s VAL 106 Cb -0.00 -2.32 -0.01 0.00 0.56 0.00 0.00 36.38 34.61 3kni s VAL 106 CO 0.01 -0.26 0.12 0.00 -0.31 0.00 0.00 175.10 174.66 3kni n ALA 107 N -0.25 0.54 -2.48 1.32 0.00 -0.05 0.19 120.51 119.77 3kni n ALA 107 Ca -0.08 -2.03 0.00 0.00 0.00 0.00 0.00 53.44 51.33 3kni n ALA 107 Cb 0.58 1.33 0.00 0.00 0.00 0.00 0.00 19.45 21.36 3kni n ALA 107 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kni n GLY 108 N -0.71 0.00 3.11 0.00 0.00 -1.25 -3.94 105.19 102.40 3kni n GLY 108 Ca -0.07 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.87 3kni n GLY 108 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kni s VAL 109 N -3.03 0.20 0.17 1.61 1.01 -1.26 -4.18 120.40 114.92 3kni s VAL 109 Ca 0.00 -1.65 -0.30 0.00 0.00 0.00 0.00 61.98 60.03 3kni s VAL 109 Cb 0.00 -1.44 -0.08 0.00 0.00 0.00 0.00 36.38 34.86 3kni s VAL 109 CO 0.00 -0.91 1.21 0.28 0.00 0.00 0.00 175.10 175.68 3kni s THR 110 N -3.82 3.57 0.31 3.92 -1.32 -1.26 -4.80 115.64 112.23 3kni s THR 110 Ca 0.06 1.29 0.07 0.00 -1.21 0.00 0.00 61.69 61.90 3kni s THR 110 Cb 0.07 -3.82 0.31 0.00 -1.51 0.00 0.00 72.50 67.55 3kni s THR 110 CO -0.10 0.19 1.67 1.05 -2.21 0.00 0.00 174.62 175.23 3kni h GLU 111 N 5.43 0.33 -0.62 7.08 4.11 -2.00 2.27 114.58 131.18 3kni h GLU 111 Ca -0.44 -0.02 -0.05 0.00 0.07 0.00 0.00 59.36 58.92 3kni h GLU 111 Cb 1.21 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 30.36 3kni h GLU 111 CO 0.76 0.22 0.18 1.49 0.07 0.00 0.00 179.01 181.73 3kni h GLU 112 N 0.34 0.95 0.54 1.06 4.81 -1.97 0.18 114.58 120.49 3kni h GLU 112 Ca 0.63 -0.19 -0.03 0.00 -0.13 0.00 0.00 59.36 59.64 3kni h GLU 112 Cb 1.30 -0.14 0.01 0.00 0.63 0.00 0.00 28.75 30.54 3kni h GLU 112 CO -0.59 0.83 -0.26 1.96 -0.73 0.00 0.00 179.01 180.22 3kni h GLN 113 N 0.92 -0.70 0.81 1.92 4.20 0.33 -3.23 115.11 119.36 3kni h GLN 113 Ca 0.20 0.05 -0.04 0.00 0.06 0.00 0.00 58.65 58.92 3kni h GLN 113 Cb 0.28 0.16 0.01 0.00 0.30 0.00 0.00 27.48 28.23 3kni h GLN 113 CO -0.01 -0.39 -0.39 0.00 -0.67 0.00 0.00 178.83 177.37 3kni h ALA 114 N -0.74 -1.09 0.00 3.87 0.00 -0.70 -1.19 119.26 119.40 3kni h ALA 114 Ca -0.07 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.60 3kni h ALA 114 Cb 0.63 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.84 3kni h ALA 114 CO 0.12 -1.11 0.65 -1.33 0.00 0.00 0.00 179.25 177.58 3kni n MET 115 N -5.56 0.01 -0.02 0.00 2.81 0.05 0.61 117.12 115.02 3kni n MET 115 Ca -0.15 0.45 -0.03 0.00 -1.81 0.00 0.00 57.70 56.15 3kni n MET 115 Cb 0.44 -1.95 -0.02 0.00 -0.71 0.00 0.00 33.22 30.99 3kni n MET 115 CO 0.00 0.00 0.00 -1.91 1.51 0.00 0.00 175.97 175.57 3kni n GLU 116 N -1.59 0.09 0.16 0.03 4.07 -1.15 -4.36 120.64 117.89 3kni n GLU 116 Ca 0.00 0.03 0.09 0.00 -0.06 0.00 0.00 57.16 57.22 3kni n GLU 116 Cb 0.65 -0.86 0.49 0.00 -0.06 0.00 0.00 31.44 31.66 3kni n GLU 116 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3kni n ALA 117 N -2.89 0.85 -0.02 4.31 0.00 0.20 -1.31 120.51 121.66 3kni n ALA 117 Ca -0.07 0.17 -0.01 0.00 0.00 0.00 0.00 53.44 53.53 3kni n ALA 117 Cb 0.56 -1.07 -0.00 0.00 0.00 0.00 0.00 19.45 18.94 3kni n ALA 117 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3kni h LEU 118 N 0.00 0.00 -0.21 0.00 3.38 -0.72 -3.36 115.31 114.41 3kni h LEU 118 Ca 0.00 0.00 0.03 0.00 0.09 0.00 0.00 57.88 58.00 3kni h LEU 118 Cb 0.28 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.00 3kni h LEU 118 CO 0.00 0.17 -0.09 -1.14 0.09 0.00 0.00 178.44 177.47 3kni n ARG 119 N -2.80 -0.06 -0.24 1.13 0.63 -0.42 0.22 116.66 115.12 3kni n ARG 119 Ca -0.01 0.32 0.04 0.00 -0.92 0.00 0.00 57.85 57.28 3kni n ARG 119 Cb 0.04 -0.47 0.17 0.00 0.45 0.00 0.00 32.46 32.64 3kni n ARG 119 CO 0.00 0.00 0.00 0.82 -2.51 0.00 0.00 177.63 175.94 3kni h ILE 120 N 0.00 0.59 -0.97 5.15 1.08 -1.64 -2.06 117.51 119.65 3kni h ILE 120 Ca 0.07 -0.11 0.01 0.00 -0.39 0.00 0.00 64.86 64.44 3kni h ILE 120 Cb 0.12 0.24 -0.05 0.00 -3.07 0.00 0.00 36.82 34.06 3kni h ILE 120 CO -0.20 0.06 0.64 0.00 -0.69 0.00 0.00 178.15 177.96 3kni h ALA 121 N 1.56 1.23 -0.74 1.87 0.00 0.26 -2.78 119.26 120.66 3kni h ALA 121 Ca 0.39 -0.07 0.06 0.00 0.00 0.00 0.00 54.91 55.29 3kni h ALA 121 Cb 0.63 -0.39 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 3kni h ALA 121 CO -0.45 0.62 0.44 0.78 0.00 0.00 0.00 179.25 180.63 3kni h GLY 122 N 1.31 1.10 0.94 0.00 0.00 -1.30 0.68 103.07 105.81 3kni h GLY 122 Ca 0.36 -0.31 0.10 0.00 0.00 0.00 0.00 47.33 47.48 3kni h GLY 122 CO -0.08 0.20 0.45 0.45 0.00 0.00 0.00 176.54 177.56 3kni h HIS 123 N 0.80 0.54 0.00 5.60 -0.00 -1.43 1.03 115.15 121.69 3kni h HIS 123 Ca 0.33 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.71 3kni h HIS 123 Cb 0.18 -0.17 0.00 0.00 -0.00 0.00 0.00 27.41 27.41 3kni h HIS 123 CO -0.06 0.25 0.00 1.63 -0.00 0.00 0.00 177.93 179.75 3kni n LYS 124 N -4.48 0.74 -4.27 2.45 4.76 0.21 -4.79 118.16 112.78 3kni n LYS 124 Ca 0.11 0.01 -0.33 0.00 -2.87 0.00 0.00 58.31 55.23 3kni n LYS 124 Cb 0.38 -1.50 -0.09 0.00 -1.84 0.00 0.00 35.03 31.98 3kni n LYS 124 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3kni s LEU 125 N -2.07 3.59 0.00 -0.35 1.43 0.36 -4.87 118.68 116.77 3kni s LEU 125 Ca 0.36 0.05 0.05 0.00 -1.03 0.00 0.00 54.13 53.56 3kni s LEU 125 Cb 0.17 -2.02 0.31 0.00 0.03 0.00 0.00 46.19 44.68 3kni s LEU 125 CO 0.30 0.30 0.81 -0.81 0.23 0.00 0.00 176.35 177.17 3kni n PRO 126 N 1.49 0.16 -2.48 1.29 -0.04 -1.26 -4.78 135.00 129.37 3kni n PRO 126 Ca -0.15 0.02 -0.04 0.00 -0.04 0.00 0.00 63.50 63.29 3kni n PRO 126 Cb 0.53 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.47 3kni n PRO 126 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 3kni n ILE 127 N -1.03 0.00 -3.35 0.52 -5.35 -1.26 -5.11 119.36 103.79 3kni n ILE 127 Ca 0.04 -0.54 -0.31 0.00 -0.27 0.00 0.00 62.75 61.67 3kni n ILE 127 Cb 0.02 0.27 -0.05 0.00 -1.74 0.00 0.00 39.64 38.15 3kni n ILE 127 CO 0.00 0.00 0.00 -0.54 -1.76 0.00 0.00 176.55 174.25 3kni s LYS 128 N -2.30 3.75 0.18 6.28 -0.14 -1.26 -4.87 119.74 121.37 3kni s LYS 128 Ca 0.09 0.21 -0.08 0.00 -1.36 0.00 0.00 55.97 54.83 3kni s LYS 128 Cb 0.00 -2.63 -0.01 0.00 -1.68 0.00 0.00 37.83 33.51 3kni s LYS 128 CO 0.06 0.26 0.27 0.95 -0.76 0.00 0.00 175.35 176.14 3kni s THR 129 N -1.94 0.05 0.05 2.17 -4.23 -1.26 -3.14 115.64 107.34 3kni s THR 129 Ca 0.47 -1.49 0.02 0.00 -1.18 0.00 0.00 61.69 59.50 3kni s THR 129 Cb -0.11 -1.97 -0.03 0.00 1.34 0.00 0.00 72.50 71.73 3kni s THR 129 CO 0.24 -0.24 -0.07 -0.75 -0.54 0.00 0.00 174.62 173.26 3kni s LYS 130 N -4.00 0.56 0.07 3.99 2.20 -0.55 -4.99 119.74 117.02 3kni s LYS 130 Ca 0.21 -0.84 0.02 0.00 -0.36 0.00 0.00 55.97 54.99 3kni s LYS 130 Cb 0.03 -0.24 -0.04 0.00 -1.51 0.00 0.00 37.83 36.08 3kni s LYS 130 CO 0.02 0.03 0.14 0.42 -0.36 0.00 0.00 175.35 175.61 3kni s ILE 131 N -1.75 4.94 0.14 5.43 1.01 -1.26 -1.05 121.20 128.66 3kni s ILE 131 Ca -0.07 -0.58 0.05 0.00 0.00 0.00 0.00 60.65 60.04 3kni s ILE 131 Cb -0.07 -3.40 -0.04 0.00 0.01 0.00 0.00 42.46 38.96 3kni s ILE 131 CO -0.01 0.13 -0.11 0.68 0.00 0.00 0.00 174.94 175.64 3kni s VAL 132 N -1.44 1.19 0.00 2.92 -7.23 -1.24 -4.90 120.40 109.71 3kni s VAL 132 Ca 0.32 -1.93 0.00 0.00 -1.81 0.00 0.00 61.98 58.56 3kni s VAL 132 Cb -0.13 -1.71 0.00 0.00 0.56 0.00 0.00 36.38 35.11 3kni s VAL 132 CO 0.25 -0.64 0.07 -1.14 -0.31 0.00 0.00 175.10 173.32 3kni n ARG 133 N 0.07 0.00 0.00 4.82 0.63 -1.26 -2.63 116.66 118.29 3kni n ARG 133 Ca -0.12 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.81 3kni n ARG 133 Cb 0.59 -0.37 0.00 0.00 0.45 0.00 0.00 32.46 33.14 3kni n ARG 133 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99 3kni n ARG 134 N -0.18 0.00 0.00 -0.14 0.00 -1.26 -4.16 116.66 110.92 3kni n ARG 134 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 3kni n ARG 134 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 3kni n ARG 134 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3kni n ASP 135 N 0.00 0.00 -0.89 6.15 8.00 -1.26 -4.92 116.55 123.63 3kni n ASP 135 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 3kni n ASP 135 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 3kni n ASP 135 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3kni n ALA 136 N -3.00 1.05 -0.09 2.24 0.00 -1.26 -1.67 120.51 117.78 3kni n ALA 136 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.21 3kni n ALA 136 Cb 0.00 -0.80 -0.12 0.00 0.00 0.00 0.00 19.45 18.54 3kni n ALA 136 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kni n TYR 137 N 0.72 0.76 -0.95 0.00 0.53 -1.26 -4.93 117.16 112.02 3kni n TYR 137 Ca 0.00 0.26 -0.37 0.00 -1.02 0.00 0.00 57.90 56.77 3kni n TYR 137 Cb 0.00 -1.08 -0.05 0.00 -1.03 0.00 0.00 39.34 37.17 3kni n TYR 137 CO 0.00 0.00 0.00 -0.25 -1.02 0.00 0.00 176.86 175.59 3kni n ASP 138 N -4.05 0.29 -1.83 7.72 8.00 -0.67 -4.78 116.55 121.23 3kni n ASP 138 Ca -0.38 0.69 -0.16 0.00 0.71 0.00 0.00 54.79 55.65 3kni n ASP 138 Cb 0.85 -0.53 0.19 0.00 -0.02 0.00 0.00 41.12 41.60 3kni n ASP 138 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 3kni n GLU 139 N 1.49 2.16 -4.06 -1.24 4.07 -1.26 -4.97 120.64 116.82 3kni n GLU 139 Ca 0.14 -3.08 -0.23 0.00 -0.06 0.00 0.00 57.16 53.93 3kni n GLU 139 Cb 0.01 -2.05 -0.04 0.00 -0.06 0.00 0.00 31.44 29.30 3kni n GLU 139 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3kni s ALA 140 N -3.27 3.68 -0.92 4.31 0.00 -1.26 -5.31 121.76 118.98 3kni s ALA 140 Ca 0.52 -1.29 0.07 0.00 0.00 0.00 0.00 51.96 51.27 3kni s ALA 140 Cb 0.45 -1.44 0.06 0.00 0.00 0.00 0.00 23.12 22.19 3kni s ALA 140 CO 0.07 0.35 0.73 1.04 0.00 0.00 0.00 175.76 177.95