#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knk n LEU 2 N 0.00 0.00 -4.88 -0.89 7.94 -1.26 -5.05 117.00 112.86 3knk n LEU 2 Ca 0.00 0.00 -0.36 0.00 -1.11 0.00 0.00 56.01 54.54 3knk n LEU 2 Cb 0.00 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 43.89 3knk n LEU 2 CO 0.00 0.00 -0.10 0.00 -1.11 0.00 0.00 177.39 176.18 3knk s MET 3 N 0.00 3.55 0.00 1.96 0.23 -1.26 -4.43 119.30 119.34 3knk s MET 3 Ca 0.00 -0.08 -0.19 0.00 -1.03 0.00 0.00 55.69 54.39 3knk s MET 3 Cb 0.00 -3.13 -0.23 0.00 -1.53 0.00 0.00 34.83 29.93 3knk s MET 3 CO 0.00 0.70 1.17 -0.35 -2.03 0.00 0.00 175.02 174.51 3knk n PRO 4 N 1.46 0.00 0.00 3.16 -0.04 -1.26 -4.75 135.00 133.57 3knk n PRO 4 Ca -0.15 -0.62 0.00 0.00 -0.04 0.00 0.00 63.50 62.69 3knk n PRO 4 Cb 0.53 -1.94 0.00 0.00 -0.04 0.00 0.00 33.50 32.06 3knk n PRO 4 CO 0.00 0.00 0.00 2.89 -0.04 0.00 0.00 175.50 178.35 3knk n ARG 5 N 6.26 0.00 -4.95 0.54 1.85 -1.26 -3.93 116.66 115.17 3knk n ARG 5 Ca 0.29 0.00 -0.27 0.00 -1.00 0.00 0.00 57.85 56.87 3knk n ARG 5 Cb 0.34 0.00 -0.16 0.00 -1.05 0.00 0.00 32.46 31.60 3knk n ARG 5 CO 0.00 0.00 0.00 0.50 -0.01 0.00 0.00 177.63 178.12 3knk s ARG 6 N -0.68 1.78 -0.00 2.89 3.52 -1.26 -5.15 118.95 120.05 3knk s ARG 6 Ca 0.00 -0.70 -0.02 0.00 -0.13 0.00 0.00 55.73 54.89 3knk s ARG 6 Cb 0.00 -1.62 -0.00 0.00 -1.56 0.00 0.00 34.95 31.76 3knk s ARG 6 CO 0.00 0.35 0.03 -1.64 -0.81 0.00 0.00 175.30 173.23 3knk s MET 7 N -0.25 0.20 -0.01 5.12 -1.94 -1.25 -5.06 119.30 116.11 3knk s MET 7 Ca 0.02 -0.24 -0.07 0.00 -1.71 0.00 0.00 55.69 53.70 3knk s MET 7 Cb -0.10 0.08 -0.04 0.00 2.01 0.00 0.00 34.83 36.78 3knk s MET 7 CO 0.01 -0.04 0.60 0.87 -0.01 0.00 0.00 175.02 176.46 3knk h LYS 8 N 5.34 -0.23 -4.80 2.03 1.57 -2.01 -3.42 116.57 115.05 3knk h LYS 8 Ca -0.28 0.02 -0.67 0.00 -1.87 0.00 0.00 60.65 57.85 3knk h LYS 8 Cb 1.21 0.05 -0.20 0.00 0.08 0.00 0.00 32.23 33.37 3knk h LYS 8 CO 0.45 -0.16 -0.53 0.71 -0.57 0.00 0.00 179.45 179.35 3knk s TYR 9 N -2.63 3.19 -1.33 -1.35 4.12 -1.26 -4.97 117.35 113.12 3knk s TYR 9 Ca -0.04 -0.33 0.15 0.00 0.02 0.00 0.00 57.07 56.88 3knk s TYR 9 Cb 0.00 -2.38 0.75 0.00 -1.52 0.00 0.00 41.96 38.80 3knk s TYR 9 CO 0.11 -0.37 1.44 -2.13 0.02 0.00 0.00 175.55 174.63 3knk n ARG 10 N 5.03 0.17 -3.65 -0.62 0.63 -1.26 -4.65 116.66 112.30 3knk n ARG 10 Ca -0.14 0.16 -0.07 0.00 -0.92 0.00 0.00 57.85 56.88 3knk n ARG 10 Cb 0.50 -1.50 -0.08 0.00 0.45 0.00 0.00 32.46 31.83 3knk n ARG 10 CO 0.00 0.00 0.00 0.15 -2.51 0.00 0.00 177.63 175.27 3knk s LYS 11 N -2.67 0.64 0.20 -0.14 1.02 -1.26 -4.91 119.74 112.63 3knk s LYS 11 Ca 0.13 1.15 0.02 0.00 0.02 0.00 0.00 55.97 57.29 3knk s LYS 11 Cb 0.10 0.13 -0.05 0.00 -0.52 0.00 0.00 37.83 37.50 3knk s LYS 11 CO 0.24 -0.15 0.04 1.14 -0.92 0.00 0.00 175.35 175.70 3knk s GLN 12 N 1.65 1.22 0.00 1.68 -2.07 -1.26 -5.11 119.66 115.77 3knk s GLN 12 Ca -0.10 -1.62 0.00 0.00 -1.82 0.00 0.00 55.36 51.82 3knk s GLN 12 Cb -0.06 -0.25 0.00 0.00 -1.09 0.00 0.00 33.01 31.61 3knk s GLN 12 CO -0.19 -0.20 0.00 1.04 -1.32 0.00 0.00 175.29 174.63 3knk n GLN 13 N -0.32 1.54 0.00 9.60 6.02 -1.26 -4.91 117.38 128.05 3knk n GLN 13 Ca -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.95 3knk n GLN 13 Cb 0.64 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.90 3knk n GLN 13 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 3knk n ARG 14 N 0.00 0.00 -0.50 -1.09 1.74 -1.26 -4.99 116.66 110.56 3knk n ARG 14 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 3knk n ARG 14 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 3knk n ARG 14 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3knk n GLY 15 N 3.81 -3.78 0.00 -0.13 0.00 -1.26 -5.04 105.19 98.79 3knk n GLY 15 Ca 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 46.02 45.20 3knk n GLY 15 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3knk n ARG 16 N -0.16 1.70 -3.82 1.61 0.63 -1.26 -5.09 116.66 110.27 3knk n ARG 16 Ca 0.00 0.00 -0.12 0.00 -0.92 0.00 0.00 57.85 56.81 3knk n ARG 16 Cb 0.00 0.00 -0.13 0.00 0.45 0.00 0.00 32.46 32.78 3knk n ARG 16 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 3knk s LEU 17 N 0.00 1.46 0.00 6.15 1.43 -1.26 -5.14 118.68 121.32 3knk s LEU 17 Ca 0.00 0.28 0.01 0.00 -1.03 0.00 0.00 54.13 53.39 3knk s LEU 17 Cb 0.00 0.48 0.01 0.00 0.03 0.00 0.00 46.19 46.71 3knk s LEU 17 CO 0.00 -0.05 0.07 0.29 0.23 0.00 0.00 176.35 176.89 3knk n LYS 18 N 3.02 1.18 0.00 1.70 4.76 -1.26 -5.10 118.16 122.45 3knk n LYS 18 Ca -0.13 -2.20 0.00 0.00 -2.87 0.00 0.00 58.31 53.11 3knk n LYS 18 Cb 0.59 0.49 0.00 0.00 -1.84 0.00 0.00 35.03 34.27 3knk n LYS 18 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3knk n GLY 19 N 1.21 -2.81 7.00 0.72 0.00 -1.26 -4.58 105.19 105.48 3knk n GLY 19 Ca -0.09 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 44.55 3knk n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knk n ALA 20 N -3.00 0.00 -3.82 4.61 0.00 -1.26 -4.68 120.51 112.35 3knk n ALA 20 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 3knk n ALA 20 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3knk n ALA 20 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3knk s THR 21 N 0.00 0.00 0.10 0.00 2.01 -1.26 -2.68 115.64 113.81 3knk s THR 21 Ca 0.00 -0.78 -0.13 0.00 0.31 0.00 0.00 61.69 61.09 3knk s THR 21 Cb 0.00 -2.46 -0.15 0.00 0.01 0.00 0.00 72.50 69.90 3knk s THR 21 CO 0.00 0.00 1.31 0.50 -0.69 0.00 0.00 174.62 175.74 3knk h LYS 22 N 2.00 0.80 0.00 4.92 3.64 -2.00 -3.48 116.57 122.45 3knk h LYS 22 Ca -0.26 -0.64 0.00 0.00 -1.27 0.00 0.00 60.65 58.47 3knk h LYS 22 Cb 1.23 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.19 3knk h LYS 22 CO 0.32 1.25 0.00 0.41 -2.27 0.00 0.00 179.45 179.16 3knk n GLY 23 N 0.68 3.56 0.00 5.01 0.00 -1.26 -5.10 105.19 108.07 3knk n GLY 23 Ca -0.07 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.72 3knk n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knk n GLY 24 N -0.87 0.00 0.09 -0.02 0.00 -1.26 -5.02 105.19 98.11 3knk n GLY 24 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 3knk n GLY 24 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 3knk h ASP 25 N 0.00 0.10 -3.27 1.61 2.03 -1.94 -3.06 116.42 111.89 3knk h ASP 25 Ca 0.00 -0.18 -0.53 0.00 -0.73 0.00 0.00 57.03 55.59 3knk h ASP 25 Cb 0.00 -0.03 0.02 0.00 -0.83 0.00 0.00 39.33 38.49 3knk h ASP 25 CO 0.00 1.16 0.61 -0.72 -1.03 0.00 0.00 179.24 179.26 3knk s TYR 26 N -2.61 3.36 0.20 4.15 -0.85 -1.26 -4.85 117.35 115.50 3knk s TYR 26 Ca -0.07 1.24 -0.21 0.00 -0.52 0.00 0.00 57.07 57.51 3knk s TYR 26 Cb 0.08 -3.52 0.14 0.00 0.38 0.00 0.00 41.96 39.04 3knk s TYR 26 CO 0.82 -1.62 1.52 0.28 -1.52 0.00 0.00 175.55 175.02 3knk n VAL 27 N 3.25 -0.56 -1.37 -3.49 0.31 -1.26 -4.81 118.33 110.40 3knk n VAL 27 Ca 0.08 2.32 -0.14 0.00 -0.01 0.00 0.00 64.34 66.59 3knk n VAL 27 Cb 0.44 -3.00 -0.06 0.00 -0.91 0.00 0.00 33.84 30.31 3knk n VAL 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3knk n ALA 28 N -3.41 -0.21 -2.35 3.52 0.00 -1.26 -4.73 120.51 112.07 3knk n ALA 28 Ca 0.07 0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.74 3knk n ALA 28 Cb 0.35 -1.65 0.00 0.00 0.00 0.00 0.00 19.45 18.15 3knk n ALA 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3knk n PHE 29 N -2.05 0.00 0.00 0.00 0.99 -1.26 -5.18 117.46 109.96 3knk n PHE 29 Ca -0.14 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.31 3knk n PHE 29 Cb 0.54 0.00 0.00 0.00 -1.00 0.00 0.00 39.48 39.02 3knk n PHE 29 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 3knk n GLY 30 N 0.00 0.00 0.00 1.37 0.00 -1.24 -5.00 105.19 100.33 3knk n GLY 30 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3knk n GLY 30 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3knk n ASP 31 N 0.00 0.00 -4.70 1.61 8.00 0.53 -4.85 116.55 117.15 3knk n ASP 31 Ca 0.00 0.18 -0.35 0.00 0.71 0.00 0.00 54.79 55.32 3knk n ASP 31 Cb 0.00 -0.12 -0.09 0.00 -0.02 0.00 0.00 41.12 40.89 3knk n ASP 31 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 3knk s TYR 32 N -0.38 3.30 0.24 1.24 1.51 -1.26 -4.47 117.35 117.54 3knk s TYR 32 Ca 0.00 0.20 0.11 0.00 -1.01 0.00 0.00 57.07 56.37 3knk s TYR 32 Cb 0.00 -1.98 -0.05 0.00 -0.11 0.00 0.00 41.96 39.83 3knk s TYR 32 CO 0.00 0.36 -0.20 0.20 -1.11 0.00 0.00 175.55 174.80 3knk s GLY 33 N -0.24 1.80 -0.88 0.71 0.00 -1.09 0.19 107.32 107.82 3knk s GLY 33 Ca 0.08 -1.76 -0.04 0.00 0.00 0.00 0.00 44.72 43.00 3knk s GLY 33 CO 0.01 -1.82 0.77 -2.27 0.00 0.00 0.00 173.10 169.80 3knk s LEU 34 N -3.19 5.69 0.26 0.66 2.96 1.72 -1.56 118.68 125.22 3knk s LEU 34 Ca 0.27 -3.51 -0.29 0.00 -0.22 0.00 0.00 54.13 50.38 3knk s LEU 34 Cb -0.06 -1.96 -0.09 0.00 0.50 0.00 0.00 46.19 44.57 3knk s LEU 34 CO 0.14 -0.25 1.21 0.54 -1.32 0.00 0.00 176.35 176.66 3knk s VAL 35 N -1.04 3.26 0.61 1.68 0.11 -1.19 -2.55 120.40 121.28 3knk s VAL 35 Ca 0.26 1.18 -0.10 0.00 -2.93 0.00 0.00 61.98 60.38 3knk s VAL 35 Cb -0.10 -3.75 -0.03 0.00 -1.53 0.00 0.00 36.38 30.97 3knk s VAL 35 CO -0.10 0.25 1.00 0.00 -3.33 0.00 0.00 175.10 172.92 3knk s ALA 36 N -0.73 3.11 -0.09 1.54 0.00 -0.66 -2.19 121.76 122.74 3knk s ALA 36 Ca 0.49 -0.21 0.07 0.00 0.00 0.00 0.00 51.96 52.31 3knk s ALA 36 Cb -0.35 -2.99 -0.11 0.00 0.00 0.00 0.00 23.12 19.68 3knk s ALA 36 CO 0.43 -0.72 0.01 1.28 0.00 0.00 0.00 175.76 176.76 3knk n LEU 37 N -2.72 0.43 -4.13 0.00 4.77 0.18 -3.71 117.00 111.81 3knk n LEU 37 Ca 0.05 -0.01 -0.28 0.00 -0.03 0.00 0.00 56.01 55.75 3knk n LEU 37 Cb 0.55 0.13 -0.16 0.00 -2.33 0.00 0.00 43.42 41.61 3knk n LEU 37 CO 0.57 0.29 -0.51 -1.83 -1.33 0.00 0.00 177.39 174.58 3knk s GLU 38 N -2.22 2.13 0.10 3.23 -1.05 -1.24 -4.66 118.70 115.00 3knk s GLU 38 Ca -0.06 -0.64 -0.36 0.00 -0.15 0.00 0.00 54.97 53.76 3knk s GLU 38 Cb 0.03 -1.74 -0.16 0.00 -0.44 0.00 0.00 34.13 31.81 3knk s GLU 38 CO 0.36 0.17 1.34 -0.35 0.95 0.00 0.00 175.26 177.73 3knk n PRO 39 N 3.42 1.22 -3.94 -4.83 -0.04 -1.26 -4.75 135.00 124.82 3knk n PRO 39 Ca -0.20 0.44 -0.10 0.00 -0.04 0.00 0.00 63.50 63.60 3knk n PRO 39 Cb 0.52 -2.08 -0.02 0.00 -0.04 0.00 0.00 33.50 31.88 3knk n PRO 39 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3knk s ALA 40 N 0.46 -0.29 -0.79 0.55 0.00 -1.11 -5.01 121.76 115.58 3knk s ALA 40 Ca 0.83 -0.92 0.03 0.00 0.00 0.00 0.00 51.96 51.90 3knk s ALA 40 Cb -0.93 0.94 0.28 0.00 0.00 0.00 0.00 23.12 23.41 3knk s ALA 40 CO 0.47 -0.91 1.04 0.91 0.00 0.00 0.00 175.76 177.26 3knk n TRP 41 N -0.49 3.22 -2.09 0.00 7.02 -1.26 -1.88 117.44 121.95 3knk n TRP 41 Ca -0.03 -3.59 -0.42 0.00 -1.02 0.00 0.00 57.50 52.44 3knk n TRP 41 Cb 0.61 -0.79 -0.03 0.00 -2.42 0.00 0.00 31.31 28.68 3knk n TRP 41 CO 0.00 0.00 0.00 0.42 -2.02 0.00 0.00 177.69 176.09 3knk s ILE 42 N -2.83 2.92 0.57 -0.99 1.09 -1.24 -4.80 121.20 115.93 3knk s ILE 42 Ca 0.38 0.74 0.07 0.00 -1.10 0.00 0.00 60.65 60.74 3knk s ILE 42 Cb 0.13 -3.47 0.07 0.00 -1.06 0.00 0.00 42.46 38.13 3knk s ILE 42 CO 0.01 0.10 0.57 0.42 -0.10 0.00 0.00 174.94 175.94 3knk s THR 43 N 0.31 1.73 0.05 2.92 -4.23 -1.26 -1.63 115.64 113.53 3knk s THR 43 Ca 0.60 -1.31 -0.14 0.00 -1.18 0.00 0.00 61.69 59.67 3knk s THR 43 Cb -0.40 -2.04 -0.05 0.00 1.34 0.00 0.00 72.50 71.35 3knk s THR 43 CO 0.38 0.00 1.22 0.00 -0.54 0.00 0.00 174.62 175.69 3knk h ALA 44 N 0.48 -0.62 -0.10 3.99 0.00 -1.64 0.14 119.26 121.50 3knk h ALA 44 Ca -0.33 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.58 3knk h ALA 44 Cb 1.30 0.75 -0.00 0.00 0.00 0.00 0.00 17.79 19.83 3knk h ALA 44 CO 0.50 -0.70 0.40 -0.56 0.00 0.00 0.00 179.25 178.89 3knk h GLN 45 N -0.24 0.00 0.14 0.00 -0.00 -1.97 -0.83 115.11 112.21 3knk h GLN 45 Ca 0.01 0.00 -0.31 0.00 -0.00 0.00 0.00 58.65 58.35 3knk h GLN 45 Cb 0.28 0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 27.76 3knk h GLN 45 CO -0.18 0.00 -1.57 1.96 -0.00 0.00 0.00 178.83 179.04 3knk h GLN 46 N 0.00 0.29 0.05 0.06 4.20 -1.53 -2.27 115.11 115.91 3knk h GLN 46 Ca 0.05 -0.50 -0.00 0.00 0.06 0.00 0.00 58.65 58.26 3knk h GLN 46 Cb 0.84 0.19 0.00 0.00 0.30 0.00 0.00 27.48 28.81 3knk h GLN 46 CO -0.00 1.24 -0.02 0.82 -0.67 0.00 0.00 178.83 180.20 3knk h ILE 47 N -0.15 1.09 -0.23 2.54 2.04 0.55 -2.65 117.51 120.70 3knk h ILE 47 Ca -0.33 -0.42 -0.05 0.00 1.00 0.00 0.00 64.86 65.06 3knk h ILE 47 Cb 1.89 1.36 -0.01 0.00 -0.74 0.00 0.00 36.82 39.33 3knk h ILE 47 CO 0.10 0.11 -0.07 -0.08 0.00 0.00 0.00 178.15 178.20 3knk h GLU 48 N -0.24 0.45 -0.95 2.37 4.57 -1.45 -0.93 114.58 118.39 3knk h GLU 48 Ca -0.01 -0.18 0.28 0.00 -1.18 0.00 0.00 59.36 58.27 3knk h GLU 48 Cb 0.22 -0.02 -0.04 0.00 -0.16 0.00 0.00 28.75 28.75 3knk h GLU 48 CO 0.01 0.70 0.79 0.00 -1.18 0.00 0.00 179.01 179.33 3knk h ALA 49 N 0.74 2.83 0.07 2.92 0.00 -1.37 0.79 119.26 125.24 3knk h ALA 49 Ca 0.05 -0.03 -0.33 0.00 0.00 0.00 0.00 54.91 54.60 3knk h ALA 49 Cb 0.54 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 3knk h ALA 49 CO 0.03 -1.28 -1.88 0.00 0.00 0.00 0.00 179.25 176.11 3knk n ALA 50 N -2.58 1.15 -0.34 0.00 0.00 -1.00 -3.21 120.51 114.52 3knk n ALA 50 Ca 0.20 -0.67 0.00 0.00 0.00 0.00 0.00 53.44 52.97 3knk n ALA 50 Cb 1.11 -0.75 0.00 0.00 0.00 0.00 0.00 19.45 19.81 3knk n ALA 50 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3knk n ARG 51 N -3.29 0.00 -0.34 0.00 0.63 0.25 -0.33 116.66 113.58 3knk n ARG 51 Ca -0.26 0.38 0.32 0.00 -0.92 0.00 0.00 57.85 57.37 3knk n ARG 51 Cb 1.05 -1.33 0.67 0.00 0.45 0.00 0.00 32.46 33.30 3knk n ARG 51 CO 0.00 0.00 0.00 0.28 -2.51 0.00 0.00 177.63 175.40 3knk h VAL 52 N 0.00 0.41 0.00 5.15 2.07 -1.10 1.01 116.25 123.79 3knk h VAL 52 Ca 0.00 -0.04 -0.05 0.00 0.82 0.00 0.00 66.70 67.43 3knk h VAL 52 Cb 0.00 0.27 -0.01 0.00 -1.52 0.00 0.00 31.29 30.04 3knk h VAL 52 CO 0.00 0.02 -0.24 0.00 0.02 0.00 0.00 177.57 177.38 3knk h ALA 53 N 1.47 1.22 0.00 1.67 0.00 -1.40 -2.78 119.26 119.44 3knk h ALA 53 Ca 0.60 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 55.27 3knk h ALA 53 Cb 2.10 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.85 3knk h ALA 53 CO -0.12 0.30 -1.33 -0.12 0.00 0.00 0.00 179.25 177.97 3knk n MET 54 N -3.69 0.62 0.01 0.00 0.00 0.34 -4.32 117.12 110.08 3knk n MET 54 Ca -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 57.70 57.73 3knk n MET 54 Cb 0.35 -1.74 -0.00 0.00 0.00 0.00 0.00 33.22 31.83 3knk n MET 54 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 175.97 175.73 3knk h VAL 55 N 0.00 0.00 -0.18 1.12 3.04 -1.33 -3.36 116.25 115.53 3knk h VAL 55 Ca -0.03 -0.17 0.04 0.00 -1.01 0.00 0.00 66.70 65.53 3knk h VAL 55 Cb 1.09 0.00 -0.03 0.00 -2.01 0.00 0.00 31.29 30.34 3knk h VAL 55 CO 0.01 0.00 -0.04 0.54 -1.01 0.00 0.00 177.57 177.06 3knk n ARG 56 N -2.57 -0.02 0.04 4.17 5.12 -1.06 0.11 116.66 122.45 3knk n ARG 56 Ca -0.01 0.28 -0.03 0.00 -1.93 0.00 0.00 57.85 56.17 3knk n ARG 56 Cb 0.02 -0.42 -0.02 0.00 -1.16 0.00 0.00 32.46 30.87 3knk n ARG 56 CO 0.00 0.00 0.00 1.25 -1.93 0.00 0.00 177.63 176.95 3knk h HIS 57 N 0.00 -0.26 -3.46 -1.55 2.76 -1.75 -3.24 115.15 107.64 3knk h HIS 57 Ca 0.09 0.00 -0.77 0.00 -2.20 0.00 0.00 60.37 57.49 3knk h HIS 57 Cb 0.14 0.10 -0.25 0.00 1.55 0.00 0.00 27.41 28.95 3knk h HIS 57 CO -0.14 -0.12 0.36 -0.59 -1.30 0.00 0.00 177.93 176.14 3knk s PHE 58 N -3.51 3.77 0.65 5.26 -0.12 0.29 -4.91 117.98 119.40 3knk s PHE 58 Ca -0.03 -2.07 0.13 0.00 -0.05 0.00 0.00 56.93 54.92 3knk s PHE 58 Cb 0.01 -3.92 0.73 0.00 -0.63 0.00 0.00 43.02 39.21 3knk s PHE 58 CO 0.11 -1.08 1.41 0.07 -0.05 0.00 0.00 175.22 175.68 3knk h ARG 59 N 7.66 0.00 0.00 1.99 0.11 -1.55 -0.32 114.38 122.27 3knk h ARG 59 Ca 0.14 0.00 -0.16 0.00 0.10 0.00 0.00 59.98 60.06 3knk h ARG 59 Cb 0.99 0.00 -0.30 0.00 1.11 0.00 0.00 29.97 31.77 3knk h ARG 59 CO 0.89 0.00 -0.80 -2.13 0.10 0.00 0.00 179.97 178.03 3knk n ARG 60 N -2.65 0.00 -1.78 0.08 0.63 -1.26 -4.94 116.66 106.73 3knk n ARG 60 Ca -0.01 -1.67 -0.41 0.00 -0.92 0.00 0.00 57.85 54.84 3knk n ARG 60 Cb 0.71 0.15 0.01 0.00 0.45 0.00 0.00 32.46 33.78 3knk n ARG 60 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 3knk s GLY 61 N -1.67 2.93 0.00 5.14 0.00 -0.13 -4.93 107.32 108.66 3knk s GLY 61 Ca 0.23 1.55 0.00 0.00 0.00 0.00 0.00 44.72 46.50 3knk s GLY 61 CO -0.11 2.21 0.00 0.61 0.00 0.00 0.00 173.10 175.80 3knk n GLY 62 N 0.49 0.00 2.96 0.20 0.00 0.56 -4.75 105.19 104.66 3knk n GLY 62 Ca 0.03 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.94 3knk n GLY 62 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3knk s LYS 63 N 0.00 0.27 -0.35 1.61 2.20 -0.89 -4.95 119.74 117.63 3knk s LYS 63 Ca 0.00 -0.42 0.00 0.00 -0.36 0.00 0.00 55.97 55.19 3knk s LYS 63 Cb 0.00 -0.04 0.09 0.00 -1.51 0.00 0.00 37.83 36.37 3knk s LYS 63 CO 0.00 -0.00 0.08 0.42 -0.36 0.00 0.00 175.35 175.49 3knk s ILE 64 N -0.90 2.79 0.54 5.43 1.01 -1.26 -0.85 121.20 127.97 3knk s ILE 64 Ca -0.09 -1.97 -0.14 0.00 0.00 0.00 0.00 60.65 58.45 3knk s ILE 64 Cb -0.06 -2.87 -0.06 0.00 0.01 0.00 0.00 42.46 39.48 3knk s ILE 64 CO -0.00 -0.47 0.98 -0.36 0.00 0.00 0.00 174.94 175.08 3knk s PHE 65 N 1.08 3.51 -0.39 3.97 0.08 -0.59 -4.99 117.98 120.65 3knk s PHE 65 Ca 0.05 1.37 0.02 0.00 0.12 0.00 0.00 56.93 58.48 3knk s PHE 65 Cb -0.21 -2.73 0.15 0.00 -0.57 0.00 0.00 43.02 39.66 3knk s PHE 65 CO -0.05 -0.45 0.28 0.96 -0.10 0.00 0.00 175.22 175.86 3knk s ILE 66 N -2.79 0.41 -1.76 0.64 -4.36 -1.26 -3.38 121.20 108.69 3knk s ILE 66 Ca 0.57 -2.25 0.00 0.00 -0.26 0.00 0.00 60.65 58.70 3knk s ILE 66 Cb -0.10 -1.30 0.00 0.00 1.25 0.00 0.00 42.46 42.31 3knk s ILE 66 CO 0.39 -1.09 0.18 0.54 0.24 0.00 0.00 174.94 175.20 3knk n ARG 67 N 3.43 0.21 -4.18 0.37 1.74 -1.11 -4.71 116.66 112.41 3knk n ARG 67 Ca 0.20 0.00 -0.11 0.00 -0.77 0.00 0.00 57.85 57.17 3knk n ARG 67 Cb 0.41 -1.03 -0.10 0.00 -1.02 0.00 0.00 32.46 30.73 3knk n ARG 67 CO 0.00 0.00 0.00 0.96 -1.52 0.00 0.00 177.63 177.07 3knk s ILE 68 N -1.76 0.42 -0.08 0.55 -4.36 -1.26 -4.93 121.20 109.77 3knk s ILE 68 Ca 0.00 -1.93 -0.14 0.00 -0.26 0.00 0.00 60.65 58.32 3knk s ILE 68 Cb 0.00 -1.97 0.03 0.00 1.25 0.00 0.00 42.46 41.77 3knk s ILE 68 CO 0.00 -0.59 0.34 0.12 0.24 0.00 0.00 174.94 175.06 3knk s PHE 69 N -3.82 -0.31 -1.13 1.37 5.36 -1.26 -5.09 117.98 113.10 3knk s PHE 69 Ca 0.20 0.67 -0.21 0.00 -0.96 0.00 0.00 56.93 56.63 3knk s PHE 69 Cb 0.07 0.12 0.03 0.00 -0.34 0.00 0.00 43.02 42.90 3knk s PHE 69 CO 0.00 -0.28 1.67 -1.25 -1.46 0.00 0.00 175.22 173.91 3knk s PRO 70 N -0.46 3.48 -0.43 10.12 0.04 -1.26 -4.33 135.00 142.16 3knk s PRO 70 Ca -0.06 -1.35 0.04 0.00 0.04 0.00 0.00 61.00 59.68 3knk s PRO 70 Cb -0.04 -5.38 0.56 0.00 0.04 0.00 0.00 34.50 29.68 3knk s PRO 70 CO 0.02 -2.58 1.74 -0.40 0.04 0.00 0.00 177.00 175.83 3knk n ASP 71 N 9.97 4.26 -3.75 6.66 5.68 -0.70 -4.23 116.55 134.44 3knk n ASP 71 Ca 0.41 -3.72 -0.13 0.00 -0.50 0.00 0.00 54.79 50.85 3knk n ASP 71 Cb 0.48 -0.77 -0.14 0.00 -1.14 0.00 0.00 41.12 39.55 3knk n ASP 71 CO 0.00 0.00 0.00 -0.75 -1.33 0.00 0.00 177.20 175.12 3knk s LYS 72 N -3.42 0.10 0.66 0.11 2.20 -1.01 -4.98 119.74 113.40 3knk s LYS 72 Ca 0.54 0.38 -0.13 0.00 -0.36 0.00 0.00 55.97 56.41 3knk s LYS 72 Cb 0.46 -0.17 -0.01 0.00 -1.51 0.00 0.00 37.83 36.60 3knk s LYS 72 CO 0.04 -0.16 1.06 -2.14 -0.36 0.00 0.00 175.35 173.79 3knk s PRO 73 N 1.17 3.05 -0.31 4.03 0.02 -1.26 -1.04 135.00 140.66 3knk s PRO 73 Ca -0.09 1.06 0.03 0.00 0.02 0.00 0.00 61.00 62.02 3knk s PRO 73 Cb -0.11 -2.00 0.09 0.00 0.02 0.00 0.00 34.50 32.49 3knk s PRO 73 CO -0.06 -1.01 0.01 -0.47 -0.33 0.00 0.00 177.00 175.14 3knk s TYR 74 N -2.81 3.37 0.15 6.54 5.04 0.70 -4.84 117.35 125.49 3knk s TYR 74 Ca 0.60 -2.64 -0.30 0.00 -2.44 0.00 0.00 57.07 52.28 3knk s TYR 74 Cb -0.15 -2.49 -0.08 0.00 0.35 0.00 0.00 41.96 39.60 3knk s TYR 74 CO 0.48 -0.91 1.30 0.99 -1.34 0.00 0.00 175.55 176.06 3knk s THR 75 N 1.05 3.43 -0.25 4.34 2.01 -1.26 0.39 115.64 125.35 3knk s THR 75 Ca 0.05 1.11 -0.02 0.00 0.31 0.00 0.00 61.69 63.14 3knk s THR 75 Cb -0.19 -3.71 0.13 0.00 0.01 0.00 0.00 72.50 68.74 3knk s THR 75 CO -0.09 0.13 0.35 -0.75 -0.69 0.00 0.00 174.62 173.57 3knk s LYS 76 N 0.44 0.34 0.69 4.92 2.47 -0.82 -4.88 119.74 122.89 3knk s LYS 76 Ca 0.59 0.32 -0.16 0.00 -1.56 0.00 0.00 55.97 55.16 3knk s LYS 76 Cb -0.35 -0.57 0.01 0.00 -1.46 0.00 0.00 37.83 35.47 3knk s LYS 76 CO 0.34 -0.77 1.24 0.15 0.16 0.00 0.00 175.35 176.47 3knk s LYS 77 N 2.49 2.38 0.88 4.03 1.02 -1.26 -3.31 119.74 125.97 3knk s LYS 77 Ca 0.11 1.87 -0.14 0.00 0.02 0.00 0.00 55.97 57.83 3knk s LYS 77 Cb -0.15 -1.85 0.01 0.00 -0.52 0.00 0.00 37.83 35.33 3knk s LYS 77 CO -0.20 -1.68 0.43 -2.30 -0.92 0.00 0.00 175.35 170.67 3knk n PRO 78 N -2.31 -0.10 -2.56 -1.68 -0.02 -1.26 -4.85 135.00 122.21 3knk n PRO 78 Ca 0.14 0.01 -0.42 0.00 -2.02 0.00 0.00 63.50 61.22 3knk n PRO 78 Cb 0.49 -1.84 -0.03 0.00 -0.02 0.00 0.00 33.50 32.10 3knk n PRO 78 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3knk s LEU 79 N -0.71 4.36 0.00 2.45 0.20 -1.26 -3.82 118.68 119.90 3knk s LEU 79 Ca 0.59 1.83 0.00 0.00 0.69 0.00 0.00 54.13 57.24 3knk s LEU 79 Cb -0.25 -3.57 0.00 0.00 -0.43 0.00 0.00 46.19 41.94 3knk s LEU 79 CO 0.65 -0.38 0.00 -0.62 -0.29 0.00 0.00 176.35 175.71 3knk n GLU 80 N 4.03 0.00 -1.25 1.98 1.02 -1.26 -5.05 120.64 120.10 3knk n GLU 80 Ca 0.08 0.00 -0.21 0.00 -0.02 0.00 0.00 57.16 57.01 3knk n GLU 80 Cb 0.49 -2.90 0.15 0.00 -0.02 0.00 0.00 31.44 29.16 3knk n GLU 80 CO 0.00 0.00 0.00 1.55 1.18 0.00 0.00 177.13 179.86 3knk n VAL 81 N -2.81 0.00 -4.24 2.62 3.14 -1.25 -5.08 118.33 110.72 3knk n VAL 81 Ca 0.00 -0.64 -0.20 0.00 -2.96 0.00 0.00 64.34 60.54 3knk n VAL 81 Cb 0.00 -1.57 -0.12 0.00 -1.06 0.00 0.00 33.84 31.10 3knk n VAL 81 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3knk s ARG 82 N -5.03 1.00 0.07 1.45 1.70 -1.26 -5.08 118.95 111.80 3knk s ARG 82 Ca 0.53 -1.12 -0.02 0.00 -0.47 0.00 0.00 55.73 54.65 3knk s ARG 82 Cb -0.02 -1.05 -0.02 0.00 -0.57 0.00 0.00 34.95 33.29 3knk s ARG 82 CO 0.38 0.23 -0.02 -1.33 -1.08 0.00 0.00 175.30 173.48 3knk n MET 83 N 0.95 0.00 0.00 3.89 2.81 -1.26 -4.70 117.12 118.82 3knk n MET 83 Ca -0.19 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.70 3knk n MET 83 Cb 0.55 -0.12 0.00 0.00 -0.71 0.00 0.00 33.22 32.94 3knk n MET 83 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3knk n GLY 84 N 0.31 -0.03 2.12 3.03 0.00 -1.26 -4.95 105.19 104.41 3knk n GLY 84 Ca 0.01 -1.52 -0.02 0.00 0.00 0.00 0.00 46.02 44.49 3knk n GLY 84 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3knk n LYS 85 N 0.70 -1.75 0.00 1.61 4.76 -1.26 -4.62 118.16 117.59 3knk n LYS 85 Ca 0.00 0.26 0.00 0.00 -2.87 0.00 0.00 58.31 55.70 3knk n LYS 85 Cb 0.00 -3.75 0.00 0.00 -1.84 0.00 0.00 35.03 29.44 3knk n LYS 85 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3knk n GLY 86 N 0.21 -0.10 3.45 0.72 0.00 -1.26 -5.02 105.19 103.18 3knk n GLY 86 Ca -0.02 -2.24 -0.33 0.00 0.00 0.00 0.00 46.02 43.43 3knk n GLY 86 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3knk s LYS 87 N 0.00 2.91 0.92 1.61 2.20 -1.26 -5.07 119.74 121.04 3knk s LYS 87 Ca 0.00 -0.67 -0.15 0.00 -0.36 0.00 0.00 55.97 54.79 3knk s LYS 87 Cb 0.00 -2.52 -0.03 0.00 -1.51 0.00 0.00 37.83 33.77 3knk s LYS 87 CO 0.00 0.46 0.06 0.41 -0.36 0.00 0.00 175.35 175.91 3knk n GLY 88 N 2.81 -2.75 3.79 5.54 0.00 -1.26 -4.93 105.19 108.39 3knk n GLY 88 Ca -0.18 -0.69 -0.36 0.00 0.00 0.00 0.00 46.02 44.79 3knk n GLY 88 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3knk s ASN 89 N -1.61 6.97 0.25 1.61 -0.87 -1.21 -4.23 114.94 115.84 3knk s ASN 89 Ca 0.53 1.88 -0.30 0.00 -1.57 0.00 0.00 52.86 53.40 3knk s ASN 89 Cb -0.23 -2.57 -0.10 0.00 -0.02 0.00 0.00 41.25 38.33 3knk s ASN 89 CO 0.71 -0.34 1.39 -0.69 -2.57 0.00 0.00 177.10 175.60 3knk s VAL 90 N -1.80 2.79 -0.42 1.60 1.01 -1.26 -1.95 120.40 120.38 3knk s VAL 90 Ca 0.57 0.67 0.05 0.00 0.00 0.00 0.00 61.98 63.27 3knk s VAL 90 Cb -0.17 -3.43 -0.00 0.00 0.00 0.00 0.00 36.38 32.77 3knk s VAL 90 CO 0.22 0.11 0.42 -0.62 0.00 0.00 0.00 175.10 175.24 3knk n GLU 91 N 2.21 2.62 0.00 2.72 -0.58 0.16 -4.93 120.64 122.84 3knk n GLU 91 Ca 0.06 -0.40 0.00 0.00 -0.42 0.00 0.00 57.16 56.40 3knk n GLU 91 Cb 0.41 -0.90 0.00 0.00 -0.57 0.00 0.00 31.44 30.38 3knk n GLU 91 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3knk n GLY 92 N 0.69 -0.69 3.36 0.62 0.00 -1.25 -4.98 105.19 102.93 3knk n GLY 92 Ca 0.02 -1.12 -0.19 0.00 0.00 0.00 0.00 46.02 44.73 3knk n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3knk s TYR 93 N -2.00 1.71 0.35 1.61 1.51 -1.26 -0.22 117.35 119.04 3knk s TYR 93 Ca 0.00 -0.70 -0.05 0.00 -1.01 0.00 0.00 57.07 55.32 3knk s TYR 93 Cb 0.00 -0.90 0.02 0.00 -0.11 0.00 0.00 41.96 40.97 3knk s TYR 93 CO 0.00 0.23 0.53 1.33 -1.11 0.00 0.00 175.55 176.53 3knk n VAL 94 N -0.43 0.00 -3.92 0.71 0.24 -0.20 -1.46 118.33 113.27 3knk n VAL 94 Ca -0.07 -1.54 -0.16 0.00 -2.04 0.00 0.00 64.34 60.52 3knk n VAL 94 Cb 0.62 1.03 -0.16 0.00 -1.47 0.00 0.00 33.84 33.86 3knk n VAL 94 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3knk s ALA 95 N -2.58 0.27 0.02 2.33 0.00 -0.65 -1.72 121.76 119.43 3knk s ALA 95 Ca 0.25 0.15 -0.30 0.00 0.00 0.00 0.00 51.96 52.05 3knk s ALA 95 Cb -0.02 -0.26 -0.06 0.00 0.00 0.00 0.00 23.12 22.78 3knk s ALA 95 CO 0.18 -0.05 1.42 0.08 0.00 0.00 0.00 175.76 177.38 3knk s VAL 96 N 0.85 3.62 -0.49 0.00 1.01 -1.26 -3.63 120.40 120.49 3knk s VAL 96 Ca -0.08 1.03 0.03 0.00 0.00 0.00 0.00 61.98 62.96 3knk s VAL 96 Cb -0.12 -3.66 0.13 0.00 0.00 0.00 0.00 36.38 32.73 3knk s VAL 96 CO -0.02 0.01 0.25 -0.69 0.00 0.00 0.00 175.10 174.65 3knk s VAL 97 N 2.23 2.17 1.16 2.92 1.01 -0.79 -5.02 120.40 124.08 3knk s VAL 97 Ca 0.65 -3.05 -0.15 0.00 0.00 0.00 0.00 61.98 59.43 3knk s VAL 97 Cb -0.33 -2.51 0.27 0.00 0.00 0.00 0.00 36.38 33.81 3knk s VAL 97 CO 0.27 -0.83 1.05 -0.54 0.00 0.00 0.00 175.10 175.06 3knk s LYS 98 N -0.06 -0.85 -0.22 2.72 1.02 -1.26 -2.74 119.74 118.34 3knk s LYS 98 Ca 0.17 0.42 -0.02 0.00 0.02 0.00 0.00 55.97 56.56 3knk s LYS 98 Cb -0.25 -1.60 -0.04 0.00 -0.52 0.00 0.00 37.83 35.42 3knk s LYS 98 CO 0.00 -3.57 1.38 -2.30 -0.92 0.00 0.00 175.35 169.94 3knk n PRO 99 N -4.74 0.72 0.00 -1.68 -0.02 -1.09 -2.86 135.00 125.32 3knk n PRO 99 Ca 0.07 -0.62 0.00 0.00 -2.02 0.00 0.00 63.50 60.92 3knk n PRO 99 Cb 0.57 -1.95 0.00 0.00 -0.02 0.00 0.00 33.50 32.10 3knk n PRO 99 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3knk n GLY 100 N 3.46 0.00 3.59 -1.23 0.00 -1.24 -4.56 105.19 105.22 3knk n GLY 100 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 3knk n GLY 100 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3knk n ARG 101 N 0.00 0.66 -4.20 1.61 3.00 -1.13 -4.40 116.66 112.19 3knk n ARG 101 Ca 0.00 0.27 -0.34 0.00 -0.00 0.00 0.00 57.85 57.78 3knk n ARG 101 Cb 0.00 -2.14 -0.13 0.00 0.00 0.00 0.00 32.46 30.19 3knk n ARG 101 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3knk s VAL 102 N -1.68 3.60 -0.20 5.15 1.01 -1.16 -1.65 120.40 125.48 3knk s VAL 102 Ca 0.74 -0.44 0.09 0.00 0.00 0.00 0.00 61.98 62.38 3knk s VAL 102 Cb -0.38 -2.60 -0.22 0.00 0.00 0.00 0.00 36.38 33.17 3knk s VAL 102 CO 0.49 0.45 0.06 0.23 0.00 0.00 0.00 175.10 176.33 3knk n MET 103 N 4.17 0.68 -3.76 2.72 0.00 -1.06 -4.49 117.12 115.39 3knk n MET 103 Ca -0.18 0.11 -0.14 0.00 0.00 0.00 0.00 57.70 57.49 3knk n MET 103 Cb 0.52 -1.57 -0.15 0.00 0.00 0.00 0.00 33.22 32.02 3knk n MET 103 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 175.97 175.91 3knk s PHE 104 N -2.52 -0.12 0.07 2.03 0.40 -1.23 -2.76 117.98 113.85 3knk s PHE 104 Ca -0.19 0.40 0.02 0.00 -0.60 0.00 0.00 56.93 56.56 3knk s PHE 104 Cb 0.07 -0.11 -0.03 0.00 0.51 0.00 0.00 43.02 43.46 3knk s PHE 104 CO 0.74 -0.15 -0.07 -1.83 0.70 0.00 0.00 175.22 174.61 3knk s GLU 105 N 1.11 0.70 0.03 0.44 -1.05 -1.22 0.47 118.70 119.19 3knk s GLU 105 Ca -0.09 -1.09 0.00 0.00 -0.15 0.00 0.00 54.97 53.65 3knk s GLU 105 Cb -0.11 -0.24 0.00 0.00 -0.44 0.00 0.00 34.13 33.33 3knk s GLU 105 CO -0.05 0.01 0.02 1.33 0.95 0.00 0.00 175.26 177.52 3knk n VAL 106 N 0.61 0.00 -3.57 1.83 0.24 0.13 -1.54 118.33 116.03 3knk n VAL 106 Ca -0.17 -0.13 -0.13 0.00 -2.04 0.00 0.00 64.34 61.88 3knk n VAL 106 Cb 0.58 -0.43 -0.06 0.00 -1.47 0.00 0.00 33.84 32.47 3knk n VAL 106 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3knk s ALA 107 N -2.05 -1.88 -0.01 2.33 0.00 -0.03 -0.34 121.76 119.78 3knk s ALA 107 Ca 0.02 1.55 -0.00 0.00 0.00 0.00 0.00 51.96 53.53 3knk s ALA 107 Cb -0.00 -0.59 0.00 0.00 0.00 0.00 0.00 23.12 22.53 3knk s ALA 107 CO 0.01 -0.32 0.00 0.41 0.00 0.00 0.00 175.76 175.86 3knk n GLY 108 N 0.98 -0.18 0.00 0.00 0.00 -1.26 -2.09 105.19 102.63 3knk n GLY 108 Ca -0.13 0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.92 3knk n GLY 108 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3knk n VAL 109 N 1.56 0.00 -1.53 1.61 0.31 -1.26 -0.32 118.33 118.69 3knk n VAL 109 Ca -0.00 0.00 -0.42 0.00 -0.01 0.00 0.00 64.34 63.90 3knk n VAL 109 Cb 0.37 0.00 0.01 0.00 -0.91 0.00 0.00 33.84 33.31 3knk n VAL 109 CO 0.00 0.00 0.00 1.07 -1.32 0.00 0.00 176.83 176.58 3knk n THR 110 N -1.08 2.12 0.12 2.52 5.66 -1.26 -4.81 114.28 117.54 3knk n THR 110 Ca 0.00 -0.50 0.05 0.00 -3.05 0.00 0.00 64.05 60.55 3knk n THR 110 Cb 0.00 -0.83 0.47 0.00 -1.55 0.00 0.00 70.33 68.42 3knk n THR 110 CO 0.00 0.00 0.00 1.05 -3.05 0.00 0.00 175.07 173.07 3knk h GLU 111 N 1.25 0.28 0.00 1.09 4.11 -2.01 0.16 114.58 119.46 3knk h GLU 111 Ca -0.41 -0.03 0.00 0.00 0.07 0.00 0.00 59.36 58.98 3knk h GLU 111 Cb 1.37 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.56 3knk h GLU 111 CO 0.55 0.26 0.00 -0.85 0.07 0.00 0.00 179.01 179.04 3knk n GLU 112 N -4.43 0.13 0.07 1.06 0.28 -1.26 0.72 120.64 117.21 3knk n GLU 112 Ca 0.00 0.39 -0.00 0.00 -0.16 0.00 0.00 57.16 57.39 3knk n GLU 112 Cb 0.14 -1.76 -0.05 0.00 1.43 0.00 0.00 31.44 31.19 3knk n GLU 112 CO 0.00 0.00 0.00 1.96 -0.16 0.00 0.00 177.13 178.93 3knk h GLN 113 N 0.00 0.00 0.00 3.44 4.20 -1.02 -3.25 115.11 118.48 3knk h GLN 113 Ca 0.00 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.69 3knk h GLN 113 Cb 0.29 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.07 3knk h GLN 113 CO 0.00 0.43 -0.24 0.00 -0.67 0.00 0.00 178.83 178.35 3knk h ALA 114 N 1.39 0.02 -0.49 3.87 0.00 -0.64 -2.58 119.26 120.83 3knk h ALA 114 Ca -0.10 -0.30 0.08 0.00 0.00 0.00 0.00 54.91 54.58 3knk h ALA 114 Cb 1.56 0.20 -0.08 0.00 0.00 0.00 0.00 17.79 19.46 3knk h ALA 114 CO 0.06 0.19 -0.18 -1.33 0.00 0.00 0.00 179.25 178.00 3knk n MET 115 N -4.69 -0.10 0.00 0.00 2.81 0.22 0.35 117.12 115.71 3knk n MET 115 Ca -0.06 0.76 0.00 0.00 -1.81 0.00 0.00 57.70 56.59 3knk n MET 115 Cb 0.19 -1.13 0.00 0.00 -0.71 0.00 0.00 33.22 31.57 3knk n MET 115 CO 0.00 0.00 0.00 -1.91 1.51 0.00 0.00 175.97 175.57 3knk n GLU 116 N -4.74 0.00 -0.55 0.03 4.07 -1.22 -2.72 120.64 115.51 3knk n GLU 116 Ca 0.06 0.21 0.44 0.00 -0.06 0.00 0.00 57.16 57.80 3knk n GLU 116 Cb 0.21 -0.85 0.67 0.00 -0.06 0.00 0.00 31.44 31.41 3knk n GLU 116 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3knk n ALA 117 N -1.14 1.55 0.09 4.31 0.00 -0.89 0.18 120.51 124.61 3knk n ALA 117 Ca 0.00 0.53 -0.17 0.00 0.00 0.00 0.00 53.44 53.80 3knk n ALA 117 Cb 0.00 -0.93 -0.14 0.00 0.00 0.00 0.00 19.45 18.38 3knk n ALA 117 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3knk h LEU 118 N 0.00 0.45 -2.36 0.00 3.38 -0.23 -3.20 115.31 113.35 3knk h LEU 118 Ca 0.77 -0.55 -0.01 0.00 0.09 0.00 0.00 57.88 58.18 3knk h LEU 118 Cb 3.28 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 43.88 3knk h LEU 118 CO -0.01 1.44 -0.03 -0.09 0.09 0.00 0.00 178.44 179.84 3knk h ARG 119 N 0.08 0.00 0.31 1.13 2.43 0.22 -2.86 114.38 115.69 3knk h ARG 119 Ca -0.20 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 58.95 3knk h ARG 119 Cb 2.02 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.57 3knk h ARG 119 CO 0.19 0.03 -0.15 0.82 -1.51 0.00 0.00 179.97 179.35 3knk h ILE 120 N 0.00 0.72 -0.39 1.20 1.08 -1.44 -3.32 117.51 115.35 3knk h ILE 120 Ca -0.00 -0.39 0.07 0.00 -0.39 0.00 0.00 64.86 64.15 3knk h ILE 120 Cb 0.09 0.93 -0.09 0.00 -3.07 0.00 0.00 36.82 34.68 3knk h ILE 120 CO 0.00 0.08 -0.43 0.00 -0.69 0.00 0.00 178.15 177.11 3knk h ALA 121 N -0.02 -0.44 -1.13 1.87 0.00 -1.59 -0.92 119.26 117.03 3knk h ALA 121 Ca -0.04 0.06 0.32 0.00 0.00 0.00 0.00 54.91 55.24 3knk h ALA 121 Cb 0.45 0.89 -0.06 0.00 0.00 0.00 0.00 17.79 19.07 3knk h ALA 121 CO 0.07 -0.87 0.78 0.78 0.00 0.00 0.00 179.25 180.01 3knk h GLY 122 N -0.33 0.39 1.82 0.00 0.00 -1.66 0.47 103.07 103.75 3knk h GLY 122 Ca 0.13 -0.06 -0.08 0.00 0.00 0.00 0.00 47.33 47.32 3knk h GLY 122 CO -0.57 -0.05 -0.29 0.45 0.00 0.00 0.00 176.54 176.08 3knk h HIS 123 N 0.12 0.23 -0.31 5.60 -0.00 -1.26 -0.44 115.15 119.10 3knk h HIS 123 Ca 0.57 -0.05 0.00 0.00 -0.00 0.00 0.00 60.37 60.89 3knk h HIS 123 Cb 2.01 -0.06 0.00 0.00 -0.00 0.00 0.00 27.41 29.36 3knk h HIS 123 CO -0.00 0.48 0.00 1.63 -0.00 0.00 0.00 177.93 180.04 3knk n LYS 124 N -4.14 1.96 -4.50 2.45 4.76 0.16 -4.87 118.16 113.99 3knk n LYS 124 Ca -0.01 -1.47 -0.34 0.00 -2.87 0.00 0.00 58.31 53.62 3knk n LYS 124 Cb 0.38 -1.39 -0.12 0.00 -1.84 0.00 0.00 35.03 32.06 3knk n LYS 124 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3knk s LEU 125 N -1.34 3.24 0.00 -0.35 1.43 -0.17 -4.87 118.68 116.62 3knk s LEU 125 Ca 0.32 -0.06 0.00 0.00 -1.03 0.00 0.00 54.13 53.36 3knk s LEU 125 Cb 0.17 -1.75 0.00 0.00 0.03 0.00 0.00 46.19 44.65 3knk s LEU 125 CO 0.25 0.27 0.16 -0.81 0.23 0.00 0.00 176.35 176.44 3knk n PRO 126 N 2.88 0.24 -3.88 1.29 -0.04 -1.26 -4.79 135.00 129.44 3knk n PRO 126 Ca -0.18 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.16 3knk n PRO 126 Cb 0.53 -1.08 -0.00 0.00 -0.04 0.00 0.00 33.50 32.91 3knk n PRO 126 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 3knk n ILE 127 N 0.07 0.00 -2.81 0.52 -5.35 -1.26 -5.01 119.36 105.52 3knk n ILE 127 Ca 0.00 -1.40 -0.40 0.00 -0.27 0.00 0.00 62.75 60.67 3knk n ILE 127 Cb 0.04 1.05 -0.05 0.00 -1.74 0.00 0.00 39.64 38.93 3knk n ILE 127 CO 0.00 0.00 0.00 -0.54 -1.76 0.00 0.00 176.55 174.25 3knk s LYS 128 N -2.46 4.71 0.49 6.28 -0.14 -1.26 -4.92 119.74 122.44 3knk s LYS 128 Ca 0.23 1.37 0.02 0.00 -1.36 0.00 0.00 55.97 56.22 3knk s LYS 128 Cb -0.03 -3.32 -0.01 0.00 -1.68 0.00 0.00 37.83 32.79 3knk s LYS 128 CO 0.17 0.40 0.03 0.99 -0.76 0.00 0.00 175.35 176.18 3knk s THR 129 N -0.65 0.99 0.21 2.17 2.01 -1.26 0.50 115.64 119.61 3knk s THR 129 Ca 0.42 -2.00 -0.15 0.00 0.31 0.00 0.00 61.69 60.27 3knk s THR 129 Cb -0.24 -2.17 0.01 0.00 0.01 0.00 0.00 72.50 70.11 3knk s THR 129 CO 0.29 0.00 0.48 -0.75 -0.69 0.00 0.00 174.62 173.95 3knk s LYS 130 N -3.84 1.41 0.05 4.92 2.20 -0.93 -4.80 119.74 118.75 3knk s LYS 130 Ca 0.09 -1.04 0.07 0.00 -0.36 0.00 0.00 55.97 54.72 3knk s LYS 130 Cb 0.01 0.48 -0.03 0.00 -1.51 0.00 0.00 37.83 36.79 3knk s LYS 130 CO 0.05 -0.59 -0.18 0.42 -0.36 0.00 0.00 175.35 174.69 3knk s ILE 131 N -3.93 1.48 0.15 5.43 1.01 -1.26 -3.15 121.20 120.92 3knk s ILE 131 Ca 0.14 -1.17 0.03 0.00 0.00 0.00 0.00 60.65 59.65 3knk s ILE 131 Cb -0.00 -1.31 -0.04 0.00 0.01 0.00 0.00 42.46 41.11 3knk s ILE 131 CO 0.02 0.11 -0.05 0.68 0.00 0.00 0.00 174.94 175.69 3knk s VAL 132 N -0.86 0.86 0.00 2.92 -7.23 -0.60 -4.97 120.40 110.52 3knk s VAL 132 Ca 0.05 -1.99 0.00 0.00 -1.81 0.00 0.00 61.98 58.23 3knk s VAL 132 Cb -0.09 -1.92 0.00 0.00 0.56 0.00 0.00 36.38 34.93 3knk s VAL 132 CO 0.02 -0.66 0.00 0.54 -0.31 0.00 0.00 175.10 174.68 3knk n ARG 133 N -0.18 0.00 0.00 4.82 1.74 -1.26 -2.66 116.66 119.11 3knk n ARG 133 Ca -0.09 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.99 3knk n ARG 133 Cb 0.62 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 32.06 3knk n ARG 133 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 3knk n ARG 134 N 0.00 0.00 0.00 5.56 5.12 -1.26 -4.35 116.66 121.72 3knk n ARG 134 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 3knk n ARG 134 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 3knk n ARG 134 CO 0.00 0.00 0.00 -0.40 -1.93 0.00 0.00 177.63 175.30 3knk n ASP 135 N 0.00 0.00 0.00 0.55 5.75 -1.26 -4.86 116.55 116.73 3knk n ASP 135 Ca 0.00 0.00 0.08 0.00 -0.01 0.00 0.00 54.79 54.86 3knk n ASP 135 Cb 0.00 0.00 0.43 0.00 -1.03 0.00 0.00 41.12 40.52 3knk n ASP 135 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3knk n ALA 136 N -3.00 1.95 -0.97 2.12 0.00 -1.26 -3.94 120.51 115.42 3knk n ALA 136 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.36 3knk n ALA 136 Cb 0.00 -1.27 0.00 0.00 0.00 0.00 0.00 19.45 18.18 3knk n ALA 136 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3knk n TYR 137 N -1.21 0.00 0.00 0.00 4.01 -1.26 -4.76 117.16 113.94 3knk n TYR 137 Ca 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.83 3knk n TYR 137 Cb 0.11 -0.01 0.00 0.00 -0.31 0.00 0.00 39.34 39.12 3knk n TYR 137 CO 0.00 0.00 0.00 -0.25 -0.46 0.00 0.00 176.86 176.15 3knk n ASP 138 N -0.98 0.00 0.00 7.72 8.00 -1.25 -5.03 116.55 125.00 3knk n ASP 138 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 3knk n ASP 138 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 3knk n ASP 138 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02