#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knk n PHE 2 N 0.00 0.00 -1.17 2.03 7.35 -1.26 -4.78 117.46 119.63 3knk n PHE 2 Ca 0.00 0.00 0.09 0.00 -0.76 0.00 0.00 57.45 56.78 3knk n PHE 2 Cb 0.00 0.00 -0.05 0.00 0.35 0.00 0.00 39.48 39.78 3knk n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3knk n ALA 3 N -2.02 -2.53 -3.43 3.13 0.00 -1.18 -3.55 120.51 110.93 3knk n ALA 3 Ca 0.00 0.54 -0.05 0.00 0.00 0.00 0.00 53.44 53.92 3knk n ALA 3 Cb 0.00 -1.18 -0.07 0.00 0.00 0.00 0.00 19.45 18.20 3knk n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 3knk s ILE 4 N -4.68 -0.74 -0.08 0.00 1.01 -1.08 -2.29 121.20 113.34 3knk s ILE 4 Ca 0.00 0.02 0.03 0.00 0.00 0.00 0.00 60.65 60.70 3knk s ILE 4 Cb 0.00 -0.83 -0.02 0.00 0.01 0.00 0.00 42.46 41.63 3knk s ILE 4 CO 0.00 -0.03 -0.16 0.54 0.00 0.00 0.00 174.94 175.29 3knk s VAL 5 N 2.66 2.82 -0.38 2.92 0.11 -0.94 -1.29 120.40 126.30 3knk s VAL 5 Ca 0.08 -0.78 -0.18 0.00 -2.93 0.00 0.00 61.98 58.18 3knk s VAL 5 Cb -0.14 -2.12 0.01 0.00 -1.53 0.00 0.00 36.38 32.59 3knk s VAL 5 CO -0.16 0.56 0.48 -0.75 -3.33 0.00 0.00 175.10 171.90 3knk s LYS 6 N -0.18 3.42 -0.22 1.54 2.20 -1.26 -1.31 119.74 123.94 3knk s LYS 6 Ca -0.01 -0.40 -0.12 0.00 -0.36 0.00 0.00 55.97 55.07 3knk s LYS 6 Cb -0.13 -3.87 0.07 0.00 -1.51 0.00 0.00 37.83 32.38 3knk s LYS 6 CO 0.03 -0.72 0.53 -0.08 -0.36 0.00 0.00 175.35 174.75 3knk s THR 7 N 2.30 -0.01 0.00 3.43 -1.32 0.52 -4.76 115.64 115.79 3knk s THR 7 Ca 0.16 0.05 0.00 0.00 -1.21 0.00 0.00 61.69 60.69 3knk s THR 7 Cb -0.16 -0.78 0.00 0.00 -1.51 0.00 0.00 72.50 70.05 3knk s THR 7 CO 0.14 0.02 0.00 0.61 -2.21 0.00 0.00 174.62 173.18 3knk n GLY 8 N 4.29 0.70 1.14 6.08 0.00 -1.26 -3.33 105.19 112.81 3knk n GLY 8 Ca -0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.80 3knk n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knk n GLY 9 N -2.04 0.74 3.30 -0.02 0.00 -1.26 -5.03 105.19 100.88 3knk n GLY 9 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 3knk n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knk s LYS 10 N -0.48 1.34 0.19 1.61 1.02 -1.21 -5.15 119.74 117.06 3knk s LYS 10 Ca 0.00 -1.71 0.10 0.00 0.02 0.00 0.00 55.97 54.38 3knk s LYS 10 Cb 0.00 -0.29 -0.04 0.00 -0.52 0.00 0.00 37.83 36.98 3knk s LYS 10 CO 0.00 -0.25 -0.21 -0.65 -0.92 0.00 0.00 175.35 173.32 3knk s GLN 11 N -4.00 1.42 -0.09 1.68 -0.21 -1.26 0.19 119.66 117.40 3knk s GLN 11 Ca 0.34 -1.50 -0.03 0.00 0.02 0.00 0.00 55.36 54.19 3knk s GLN 11 Cb 0.07 -1.59 0.05 0.00 1.00 0.00 0.00 33.01 32.54 3knk s GLN 11 CO 0.11 0.33 0.17 0.71 -2.12 0.00 0.00 175.29 174.49 3knk s TYR 12 N -1.95 -0.20 -0.10 0.91 2.02 -0.42 -4.98 117.35 112.63 3knk s TYR 12 Ca 0.19 0.63 -0.29 0.00 -0.37 0.00 0.00 57.07 57.23 3knk s TYR 12 Cb -0.06 -0.23 -0.04 0.00 -0.40 0.00 0.00 41.96 41.23 3knk s TYR 12 CO 0.09 -0.27 1.49 0.50 -1.57 0.00 0.00 175.55 175.79 3knk s ARG 13 N 2.21 4.19 0.45 -0.62 3.52 -1.26 -2.21 118.95 125.23 3knk s ARG 13 Ca 0.02 1.96 0.00 0.00 -0.13 0.00 0.00 55.73 57.58 3knk s ARG 13 Cb -0.12 -3.90 -0.00 0.00 -1.56 0.00 0.00 34.95 29.37 3knk s ARG 13 CO -0.06 -0.80 0.02 1.33 -0.81 0.00 0.00 175.30 174.97 3knk n VAL 14 N 5.46 0.00 -4.21 7.11 0.24 -0.97 -4.98 118.33 120.99 3knk n VAL 14 Ca 0.16 -2.20 -0.17 0.00 -2.04 0.00 0.00 64.34 60.10 3knk n VAL 14 Cb 0.44 0.48 -0.07 0.00 -1.47 0.00 0.00 33.84 33.22 3knk n VAL 14 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 3knk s GLU 15 N -3.65 1.70 0.00 7.34 2.02 -1.26 -4.24 118.70 120.62 3knk s GLU 15 Ca 0.02 -1.86 0.00 0.00 0.02 0.00 0.00 54.97 53.16 3knk s GLU 15 Cb 0.00 0.35 0.00 0.00 0.10 0.00 0.00 34.13 34.59 3knk s GLU 15 CO 0.02 -0.65 0.40 -2.30 0.02 0.00 0.00 175.26 172.75 3knk n PRO 16 N -0.54 0.00 -3.82 0.39 -0.02 -1.26 -4.48 135.00 125.26 3knk n PRO 16 Ca 0.04 0.29 -0.36 0.00 -2.02 0.00 0.00 63.50 61.45 3knk n PRO 16 Cb 0.63 -0.90 -0.13 0.00 -0.02 0.00 0.00 33.50 33.08 3knk n PRO 16 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3knk s GLY 17 N 0.00 1.75 0.00 -1.23 0.00 -1.25 -3.47 107.32 103.12 3knk s GLY 17 Ca 0.00 -1.53 0.00 0.00 0.00 0.00 0.00 44.72 43.19 3knk s GLY 17 CO 0.00 0.64 0.00 1.47 0.00 0.00 0.00 173.10 175.21 3knk n LEU 18 N 4.79 0.00 -0.78 0.66 -0.00 -1.26 -4.99 117.00 115.41 3knk n LEU 18 Ca -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.86 3knk n LEU 18 Cb 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.89 3knk n LEU 18 CO 0.30 0.00 -0.23 1.17 -0.00 0.00 0.00 177.39 178.63 3knk n LYS 19 N 0.00 -2.17 0.00 1.47 3.00 -1.26 -4.43 118.16 114.77 3knk n LYS 19 Ca 0.00 1.64 0.00 0.00 -0.00 0.00 0.00 58.31 59.95 3knk n LYS 19 Cb 0.00 -1.94 0.00 0.00 0.00 0.00 0.00 35.03 33.09 3knk n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3knk n LEU 20 N -1.45 0.00 -4.88 3.14 4.32 -1.26 -4.80 117.00 112.07 3knk n LEU 20 Ca 0.00 0.00 -0.27 0.00 -0.02 0.00 0.00 56.01 55.72 3knk n LEU 20 Cb 0.11 0.00 -0.04 0.00 -1.62 0.00 0.00 43.42 41.87 3knk n LEU 20 CO 0.00 0.00 -0.16 -0.13 -1.22 0.00 0.00 177.39 175.88 3knk s ARG 21 N 3.22 3.20 -0.41 3.23 3.00 -1.26 -3.84 118.95 126.09 3knk s ARG 21 Ca 0.00 -0.68 0.10 0.00 0.00 0.00 0.00 55.73 55.15 3knk s ARG 21 Cb 0.00 -2.84 0.36 0.00 0.00 0.00 0.00 34.95 32.47 3knk s ARG 21 CO 0.00 0.52 1.05 1.33 0.00 0.00 0.00 175.30 178.20 3knk n VAL 22 N -0.29 0.08 -1.73 3.52 0.24 -0.96 -4.88 118.33 114.31 3knk n VAL 22 Ca -0.07 -2.47 0.00 0.00 -2.04 0.00 0.00 64.34 59.76 3knk n VAL 22 Cb 0.54 0.85 0.00 0.00 -1.47 0.00 0.00 33.84 33.76 3knk n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3knk n GLU 23 N 0.10 -4.78 -0.91 7.34 -0.58 -1.26 -4.63 120.64 115.91 3knk n GLU 23 Ca 0.09 3.44 -0.32 0.00 -0.42 0.00 0.00 57.16 59.96 3knk n GLU 23 Cb 0.73 -3.76 -0.09 0.00 -0.57 0.00 0.00 31.44 27.75 3knk n GLU 23 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3knk n LYS 24 N 0.68 0.00 -3.66 3.49 4.76 -1.26 -4.37 118.16 117.80 3knk n LYS 24 Ca 0.00 0.00 -0.37 0.00 -2.87 0.00 0.00 58.31 55.07 3knk n LYS 24 Cb 0.00 -0.98 -0.06 0.00 -1.84 0.00 0.00 35.03 32.15 3knk n LYS 24 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3knk s LEU 25 N 5.07 4.40 -0.30 -0.35 1.43 -1.26 -4.99 118.68 122.67 3knk s LEU 25 Ca 0.85 0.67 0.01 0.00 -1.03 0.00 0.00 54.13 54.62 3knk s LEU 25 Cb -0.89 -2.33 0.30 0.00 0.03 0.00 0.00 46.19 43.30 3knk s LEU 25 CO 0.37 0.32 1.74 -0.67 0.23 0.00 0.00 176.35 178.34 3knk n ASP 26 N 2.22 4.92 -4.57 2.29 2.03 -1.26 -4.86 116.55 117.32 3knk n ASP 26 Ca -0.16 -3.00 -0.40 0.00 0.52 0.00 0.00 54.79 51.75 3knk n ASP 26 Cb 0.53 -0.86 -0.09 0.00 -0.72 0.00 0.00 41.12 39.98 3knk n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3knk s ALA 27 N -1.90 3.52 0.24 -1.67 0.00 -1.26 -5.01 121.76 115.67 3knk s ALA 27 Ca 0.33 -1.06 -0.15 0.00 0.00 0.00 0.00 51.96 51.08 3knk s ALA 27 Cb 0.27 -2.77 -0.10 0.00 0.00 0.00 0.00 23.12 20.51 3knk s ALA 27 CO 0.03 -0.90 0.11 0.39 0.00 0.00 0.00 175.76 175.38 3knk n GLU 28 N 5.36 0.00 0.00 0.00 1.02 -1.26 -4.84 120.64 120.92 3knk n GLU 28 Ca -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.05 3knk n GLU 28 Cb 0.50 -0.65 0.00 0.00 -0.02 0.00 0.00 31.44 31.27 3knk n GLU 28 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 3knk n PRO 29 N 0.83 0.00 -1.59 3.49 -0.02 -1.26 -3.96 135.00 132.49 3knk n PRO 29 Ca 0.08 0.00 -0.14 0.00 -2.02 0.00 0.00 63.50 61.42 3knk n PRO 29 Cb 0.24 0.00 -0.09 0.00 -0.02 0.00 0.00 33.50 33.64 3knk n PRO 29 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3knk s GLY 30 N 0.00 -0.92 0.00 -1.23 0.00 -1.26 -4.56 107.32 99.35 3knk s GLY 30 Ca 0.00 -1.05 0.00 0.00 0.00 0.00 0.00 44.72 43.67 3knk s GLY 30 CO 0.00 4.25 0.00 0.00 0.00 0.00 0.00 173.10 177.35 3knk n ALA 31 N 19.01 0.00 -3.78 3.20 0.00 -1.24 -4.95 120.51 132.76 3knk n ALA 31 Ca 0.45 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.61 3knk n ALA 31 Cb 0.44 0.00 -0.17 0.00 0.00 0.00 0.00 19.45 19.73 3knk n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3knk s THR 32 N -1.80 0.66 0.24 0.00 2.01 -1.26 -0.22 115.64 115.27 3knk s THR 32 Ca 0.00 -0.54 -0.01 0.00 0.31 0.00 0.00 61.69 61.45 3knk s THR 32 Cb 0.00 -1.07 -0.04 0.00 0.01 0.00 0.00 72.50 71.40 3knk s THR 32 CO 0.00 -0.10 0.44 0.68 -0.69 0.00 0.00 174.62 174.95 3knk s VAL 33 N 1.81 5.16 -0.36 3.82 -7.23 -0.78 -4.97 120.40 117.85 3knk s VAL 33 Ca -0.00 -0.35 0.04 0.00 -1.81 0.00 0.00 61.98 59.85 3knk s VAL 33 Cb -0.16 -3.76 0.10 0.00 0.56 0.00 0.00 36.38 33.12 3knk s VAL 33 CO -0.07 -0.27 0.08 -0.70 -0.31 0.00 0.00 175.10 173.82 3knk s GLU 34 N -3.56 1.55 -0.87 4.82 2.12 -1.26 -3.11 118.70 118.38 3knk s GLU 34 Ca 0.39 -1.95 -0.19 0.00 0.36 0.00 0.00 54.97 53.57 3knk s GLU 34 Cb -0.11 -3.23 -0.22 0.00 0.26 0.00 0.00 34.13 30.83 3knk s GLU 34 CO 0.30 -0.96 2.33 1.28 -0.54 0.00 0.00 175.26 177.67 3knk n LEU 35 N 4.14 0.43 0.31 2.70 7.99 -0.71 -4.67 117.00 127.19 3knk n LEU 35 Ca 0.04 -0.93 0.06 0.00 -0.01 0.00 0.00 56.01 55.17 3knk n LEU 35 Cb 0.41 -1.15 0.30 0.00 -0.11 0.00 0.00 43.42 42.87 3knk n LEU 35 CO 0.23 -1.95 1.01 1.55 -1.51 0.00 0.00 177.39 176.73 3knk h PRO 36 N 12.50 0.00 -6.69 3.23 0.13 -1.95 -3.28 132.00 135.94 3knk h PRO 36 Ca -0.01 0.00 -0.50 0.00 -0.87 0.00 0.00 66.00 64.62 3knk h PRO 36 Cb 1.09 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.21 3knk h PRO 36 CO 1.29 0.00 0.04 0.14 -0.23 0.00 0.00 178.00 179.24 3knk s VAL 37 N -3.91 4.80 0.00 1.56 -7.23 -1.26 -4.85 120.40 109.50 3knk s VAL 37 Ca -0.01 0.66 0.00 0.00 -1.81 0.00 0.00 61.98 60.82 3knk s VAL 37 Cb 0.03 -3.67 0.00 0.00 0.56 0.00 0.00 36.38 33.31 3knk s VAL 37 CO 0.10 -0.29 0.00 -0.11 -0.31 0.00 0.00 175.10 174.49 3knk n LEU 38 N -0.71 0.00 -4.06 1.32 0.00 -1.26 -4.16 117.00 108.13 3knk n LEU 38 Ca 0.02 0.00 -0.20 0.00 0.00 0.00 0.00 56.01 55.83 3knk n LEU 38 Cb 0.53 0.00 -0.15 0.00 0.00 0.00 0.00 43.42 43.81 3knk n LEU 38 CO 0.45 0.00 -0.45 -0.76 0.00 0.00 0.00 177.39 176.63 3knk s LEU 39 N 0.00 2.05 -0.04 -1.96 2.01 -0.41 -3.37 118.68 116.95 3knk s LEU 39 Ca 0.00 -0.24 -0.04 0.00 0.01 0.00 0.00 54.13 53.86 3knk s LEU 39 Cb 0.00 -0.54 0.01 0.00 0.01 0.00 0.00 46.19 45.67 3knk s LEU 39 CO 0.00 0.11 0.08 0.18 1.01 0.00 0.00 176.35 177.72 3knk n LEU 40 N 2.66 -5.94 0.00 1.79 7.99 -1.24 -2.65 117.00 119.61 3knk n LEU 40 Ca -0.14 2.51 0.00 0.00 -0.01 0.00 0.00 56.01 58.37 3knk n LEU 40 Cb 0.56 -3.08 0.00 0.00 -0.11 0.00 0.00 43.42 40.79 3knk n LEU 40 CO 0.24 -3.19 0.00 0.61 -1.51 0.00 0.00 177.39 173.55 3knk n GLY 41 N 1.86 0.13 0.13 -0.72 0.00 -1.26 -3.10 105.19 102.23 3knk n GLY 41 Ca -0.13 -1.84 -0.14 0.00 0.00 0.00 0.00 46.02 43.91 3knk n GLY 41 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 3knk h GLY 42 N 0.00 0.38 -3.97 -0.02 0.00 -1.90 -3.35 103.07 94.21 3knk h GLY 42 Ca 0.00 -0.45 -0.66 0.00 0.00 0.00 0.00 47.33 46.22 3knk h GLY 42 CO 0.00 0.41 0.85 1.18 0.00 0.00 0.00 176.54 178.98 3knk n GLU 43 N -4.49 2.63 -1.68 4.80 -0.58 -1.26 -4.79 120.64 115.27 3knk n GLU 43 Ca -0.07 -3.19 -0.00 0.00 -0.42 0.00 0.00 57.16 53.48 3knk n GLU 43 Cb 0.43 -2.25 0.00 0.00 -0.57 0.00 0.00 31.44 29.05 3knk n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3knk n LYS 44 N -0.85 -0.21 -0.07 3.49 5.02 -1.26 -5.04 118.16 119.24 3knk n LYS 44 Ca 0.61 0.65 -0.05 0.00 -2.02 0.00 0.00 58.31 57.50 3knk n LYS 44 Cb 0.68 -2.01 -0.13 0.00 -0.02 0.00 0.00 35.03 33.55 3knk n LYS 44 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3knk n THR 45 N -0.83 0.94 -1.34 -0.18 -1.04 -1.26 -4.91 114.28 105.66 3knk n THR 45 Ca 0.01 -0.65 0.02 0.00 -2.04 0.00 0.00 64.05 61.38 3knk n THR 45 Cb 0.31 -0.44 -0.00 0.00 -1.82 0.00 0.00 70.33 68.38 3knk n THR 45 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 3knk n VAL 46 N -2.53 0.00 -2.99 12.58 3.14 -1.26 -4.79 118.33 122.48 3knk n VAL 46 Ca -0.23 0.00 -0.15 0.00 -2.96 0.00 0.00 64.34 61.00 3knk n VAL 46 Cb 0.94 -0.05 -0.02 0.00 -1.06 0.00 0.00 33.84 33.65 3knk n VAL 46 CO 0.00 0.00 0.00 1.33 -6.46 0.00 0.00 176.83 171.70 3knk n VAL 47 N -0.99 -0.41 0.00 1.55 0.24 -1.26 -3.65 118.33 113.80 3knk n VAL 47 Ca 0.00 -2.46 0.00 0.00 -2.04 0.00 0.00 64.34 59.84 3knk n VAL 47 Cb 0.07 -0.14 0.00 0.00 -1.47 0.00 0.00 33.84 32.29 3knk n VAL 47 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3knk n GLY 48 N 2.04 0.00 3.75 7.63 0.00 -1.26 -3.72 105.19 113.62 3knk n GLY 48 Ca 0.18 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.94 3knk n GLY 48 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3knk s THR 49 N -3.82 4.17 0.00 2.61 2.01 -1.26 -5.01 115.64 114.34 3knk s THR 49 Ca 0.00 -1.26 0.00 0.00 0.31 0.00 0.00 61.69 60.74 3knk s THR 49 Cb 0.00 -3.13 0.00 0.00 0.01 0.00 0.00 72.50 69.38 3knk s THR 49 CO 0.00 -0.14 0.00 -2.65 -0.69 0.00 0.00 174.62 171.14 3knk n PRO 50 N -0.36 0.00 -3.64 4.92 -0.02 -1.24 -4.14 135.00 130.52 3knk n PRO 50 Ca -0.09 0.00 -0.36 0.00 -2.02 0.00 0.00 63.50 61.03 3knk n PRO 50 Cb 0.55 0.00 -0.08 0.00 -0.02 0.00 0.00 33.50 33.95 3knk n PRO 50 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3knk s VAL 51 N -2.85 5.36 -0.48 -1.45 1.01 -1.26 -4.81 120.40 115.92 3knk s VAL 51 Ca 0.00 0.31 -0.25 0.00 0.00 0.00 0.00 61.98 62.04 3knk s VAL 51 Cb 0.00 -3.54 0.03 0.00 0.00 0.00 0.00 36.38 32.87 3knk s VAL 51 CO 0.00 0.39 0.90 0.54 0.00 0.00 0.00 175.10 176.92 3knk s VAL 52 N 0.66 4.49 0.00 2.92 0.11 -1.22 -4.85 120.40 122.52 3knk s VAL 52 Ca 0.11 0.59 0.00 0.00 -2.93 0.00 0.00 61.98 59.75 3knk s VAL 52 Cb -0.12 -4.43 0.00 0.00 -1.53 0.00 0.00 36.38 30.29 3knk s VAL 52 CO 0.02 -0.86 0.98 -0.62 -3.33 0.00 0.00 175.10 171.29 3knk n GLU 53 N 7.13 0.00 -0.16 1.54 1.02 -1.26 -3.64 120.64 125.27 3knk n GLU 53 Ca 0.05 0.69 0.28 0.00 -0.02 0.00 0.00 57.16 58.16 3knk n GLU 53 Cb 0.48 -1.48 0.61 0.00 -0.02 0.00 0.00 31.44 31.04 3knk n GLU 53 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 3knk h GLY 54 N 0.00 0.00 -1.77 0.62 0.00 -1.93 -3.43 103.07 96.56 3knk h GLY 54 Ca 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 47.33 46.88 3knk h GLY 54 CO 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 176.54 176.52 3knk s ALA 55 N -4.59 4.00 -0.25 3.60 0.00 -1.24 -4.34 121.76 118.94 3knk s ALA 55 Ca -0.04 -1.57 -0.35 0.00 0.00 0.00 0.00 51.96 50.00 3knk s ALA 55 Cb 0.17 -1.94 0.16 0.00 0.00 0.00 0.00 23.12 21.50 3knk s ALA 55 CO 0.57 -0.92 1.30 -1.54 0.00 0.00 0.00 175.76 175.16 3knk s SER 56 N -4.54 -0.08 -0.02 0.00 1.04 -0.11 -4.81 113.70 105.18 3knk s SER 56 Ca 0.60 0.02 0.07 0.00 0.48 0.00 0.00 55.95 57.12 3knk s SER 56 Cb -0.08 0.08 -0.02 0.00 0.10 0.00 0.00 66.02 66.10 3knk s SER 56 CO 0.40 -0.12 -0.24 0.54 0.98 0.00 0.00 173.24 174.80 3knk s VAL 57 N -1.99 1.89 0.48 5.02 0.11 -1.24 -1.18 120.40 123.50 3knk s VAL 57 Ca 0.10 -1.02 0.04 0.00 -2.93 0.00 0.00 61.98 58.17 3knk s VAL 57 Cb -0.01 -1.57 0.02 0.00 -1.53 0.00 0.00 36.38 33.29 3knk s VAL 57 CO -0.04 0.53 0.67 -0.69 -3.33 0.00 0.00 175.10 172.24 3knk s VAL 58 N -0.54 2.96 0.00 2.04 1.01 0.34 -1.74 120.40 124.46 3knk s VAL 58 Ca 0.09 -0.80 0.00 0.00 0.00 0.00 0.00 61.98 61.26 3knk s VAL 58 Cb -0.09 -3.05 0.00 0.00 0.00 0.00 0.00 36.38 33.23 3knk s VAL 58 CO -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 175.10 175.06 3knk n ALA 59 N -2.09 0.00 -3.18 5.51 0.00 -1.18 -0.53 120.51 119.04 3knk n ALA 59 Ca 0.07 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.18 3knk n ALA 59 Cb 0.59 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.89 3knk n ALA 59 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3knk s GLU 60 N -2.00 3.32 0.30 0.00 2.12 -1.02 -1.86 118.70 119.56 3knk s GLU 60 Ca 0.00 -0.71 -0.29 0.00 0.36 0.00 0.00 54.97 54.32 3knk s GLU 60 Cb 0.00 -2.61 -0.10 0.00 0.26 0.00 0.00 34.13 31.68 3knk s GLU 60 CO 0.00 0.16 1.31 0.54 -0.54 0.00 0.00 175.26 176.73 3knk s VAL 61 N 0.47 2.82 0.00 3.70 0.11 0.69 -1.68 120.40 126.52 3knk s VAL 61 Ca -0.10 0.79 0.00 0.00 -2.93 0.00 0.00 61.98 59.74 3knk s VAL 61 Cb -0.16 -3.50 0.00 0.00 -1.53 0.00 0.00 36.38 31.19 3knk s VAL 61 CO 0.05 0.17 0.28 0.18 -3.33 0.00 0.00 175.10 172.45 3knk n LEU 62 N 1.26 0.54 0.00 2.54 7.99 -0.95 -3.61 117.00 124.77 3knk n LEU 62 Ca 0.02 -0.54 0.00 0.00 -0.01 0.00 0.00 56.01 55.48 3knk n LEU 62 Cb 0.42 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.73 3knk n LEU 62 CO 0.59 0.13 0.00 0.61 -1.51 0.00 0.00 177.39 177.21 3knk n GLY 63 N -0.01 2.24 3.26 -0.72 0.00 -1.21 -4.93 105.19 103.83 3knk n GLY 63 Ca 0.00 -0.98 -0.14 0.00 0.00 0.00 0.00 46.02 44.89 3knk n GLY 63 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3knk s HIS 64 N -2.00 1.31 0.23 1.61 3.76 -1.26 0.82 115.29 119.76 3knk s HIS 64 Ca 0.00 -0.98 -0.22 0.00 -0.15 0.00 0.00 55.06 53.71 3knk s HIS 64 Cb 0.00 -0.74 0.04 0.00 1.11 0.00 0.00 32.58 32.99 3knk s HIS 64 CO 0.00 -0.15 0.85 0.20 -0.85 0.00 0.00 174.74 174.78 3knk s GLY 65 N -3.21 -0.09 -0.49 -2.22 0.00 -0.57 -4.90 107.32 95.84 3knk s GLY 65 Ca 0.25 -0.18 -0.11 0.00 0.00 0.00 0.00 44.72 44.68 3knk s GLY 65 CO 0.05 0.08 0.38 0.50 0.00 0.00 0.00 173.10 174.12 3knk s ARG 66 N -3.40 2.61 0.67 2.90 0.52 -1.26 -2.03 118.95 118.96 3knk s ARG 66 Ca 0.13 -1.75 -0.08 0.00 -0.52 0.00 0.00 55.73 53.51 3knk s ARG 66 Cb -0.04 -4.02 0.12 0.00 0.52 0.00 0.00 34.95 31.53 3knk s ARG 66 CO 0.05 -1.23 0.26 0.41 0.02 0.00 0.00 175.30 174.82 3knk n GLY 67 N 5.00 -1.58 3.76 -3.53 0.00 -0.91 -4.88 105.19 103.06 3knk n GLY 67 Ca -0.09 -0.51 -0.39 0.00 0.00 0.00 0.00 46.02 45.02 3knk n GLY 67 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3knk s LYS 68 N -2.73 4.59 0.27 1.61 2.47 -1.26 -4.63 119.74 120.06 3knk s LYS 68 Ca 0.20 1.58 -0.31 0.00 -1.56 0.00 0.00 55.97 55.89 3knk s LYS 68 Cb -0.04 -3.01 -0.12 0.00 -1.46 0.00 0.00 37.83 33.21 3knk s LYS 68 CO 0.17 0.23 1.62 1.17 0.16 0.00 0.00 175.35 178.70 3knk n LYS 69 N 0.90 2.70 -5.08 4.03 3.00 -1.26 -4.61 118.16 117.83 3knk n LYS 69 Ca 0.00 0.96 -0.29 0.00 -0.00 0.00 0.00 58.31 58.99 3knk n LYS 69 Cb 0.47 -2.76 -0.16 0.00 0.00 0.00 0.00 35.03 32.59 3knk n LYS 69 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 3knk s ILE 70 N 0.27 1.85 -0.35 3.15 1.01 -0.88 -4.95 121.20 121.29 3knk s ILE 70 Ca 0.67 -1.05 -0.12 0.00 0.00 0.00 0.00 60.65 60.15 3knk s ILE 70 Cb -0.50 -1.54 0.00 0.00 0.01 0.00 0.00 42.46 40.43 3knk s ILE 70 CO 0.45 0.47 0.22 -0.76 0.00 0.00 0.00 174.94 175.32 3knk s LEU 71 N -0.67 4.57 -0.21 2.97 1.43 -1.26 -2.34 118.68 123.16 3knk s LEU 71 Ca 0.09 -0.69 -0.07 0.00 -1.03 0.00 0.00 54.13 52.42 3knk s LEU 71 Cb -0.09 -2.07 -0.04 0.00 0.03 0.00 0.00 46.19 44.02 3knk s LEU 71 CO -0.00 -0.30 0.07 0.68 0.23 0.00 0.00 176.35 177.02 3knk s VAL 72 N 1.64 4.58 -0.18 -1.59 -7.23 -0.56 -5.00 120.40 112.05 3knk s VAL 72 Ca 0.04 -0.10 -0.13 0.00 -1.81 0.00 0.00 61.98 59.98 3knk s VAL 72 Cb -0.18 -3.10 0.05 0.00 0.56 0.00 0.00 36.38 33.72 3knk s VAL 72 CO 0.08 0.40 0.47 -0.94 -0.31 0.00 0.00 175.10 174.80 3knk s SER 73 N 0.93 -0.55 0.07 4.85 1.04 -1.26 -0.61 113.70 118.18 3knk s SER 73 Ca 0.04 0.98 0.02 0.00 0.48 0.00 0.00 55.95 57.47 3knk s SER 73 Cb -0.14 0.92 -0.04 0.00 0.10 0.00 0.00 66.02 66.87 3knk s SER 73 CO 0.03 -0.18 0.10 -0.54 0.98 0.00 0.00 173.24 173.62 3knk s LYS 74 N 0.86 2.97 -0.16 4.02 1.02 0.48 -4.92 119.74 124.01 3knk s LYS 74 Ca -0.05 -0.64 -0.05 0.00 0.02 0.00 0.00 55.97 55.25 3knk s LYS 74 Cb -0.06 -2.78 0.08 0.00 -0.52 0.00 0.00 37.83 34.56 3knk s LYS 74 CO -0.07 0.58 0.32 0.12 -0.92 0.00 0.00 175.35 175.37 3knk s PHE 75 N -1.39 -0.56 0.02 3.18 2.19 -1.26 0.83 117.98 120.99 3knk s PHE 75 Ca 0.30 1.07 -0.02 0.00 0.33 0.00 0.00 56.93 58.61 3knk s PHE 75 Cb -0.12 0.05 -0.04 0.00 -1.31 0.00 0.00 43.02 41.59 3knk s PHE 75 CO 0.22 -0.44 0.20 0.15 1.83 0.00 0.00 175.22 177.18 3knk s LYS 76 N 2.48 3.45 0.00 10.12 1.02 0.02 -5.03 119.74 131.80 3knk s LYS 76 Ca 0.02 -0.35 0.00 0.00 0.02 0.00 0.00 55.97 55.65 3knk s LYS 76 Cb -0.13 -3.07 0.00 0.00 -0.52 0.00 0.00 37.83 34.11 3knk s LYS 76 CO -0.11 0.65 0.00 0.00 -0.92 0.00 0.00 175.35 174.97 3knk n ALA 77 N 0.71 0.00 -1.03 5.17 0.00 -1.26 -4.09 120.51 120.01 3knk n ALA 77 Ca -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.34 3knk n ALA 77 Cb 0.52 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.96 3knk n ALA 77 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3knk n LYS 78 N -0.01 0.00 0.00 0.00 5.02 -1.26 -3.53 118.16 118.39 3knk n LYS 78 Ca 0.00 -0.08 0.00 0.00 -2.02 0.00 0.00 58.31 56.21 3knk n LYS 78 Cb 0.00 -1.14 0.00 0.00 -0.02 0.00 0.00 35.03 33.87 3knk n LYS 78 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 3knk n VAL 79 N 4.73 0.00 -2.03 -0.18 3.14 -1.26 -5.03 118.33 117.70 3knk n VAL 79 Ca 0.03 0.00 -0.07 0.00 -2.96 0.00 0.00 64.34 61.33 3knk n VAL 79 Cb 0.49 0.00 -0.01 0.00 -1.06 0.00 0.00 33.84 33.27 3knk n VAL 79 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3knk n GLN 80 N 0.00 -0.59 -3.47 1.45 1.13 -1.23 -5.00 117.38 109.68 3knk n GLN 80 Ca 0.00 0.41 -0.43 0.00 -1.94 0.00 0.00 57.00 55.04 3knk n GLN 80 Cb 0.09 -4.31 -0.08 0.00 0.11 0.00 0.00 30.24 26.05 3knk n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 3knk s TYR 81 N -2.36 3.31 -0.09 1.08 6.04 -1.26 -5.03 117.35 119.04 3knk s TYR 81 Ca 0.00 -1.38 0.04 0.00 0.04 0.00 0.00 57.07 55.77 3knk s TYR 81 Cb 0.00 -3.31 0.00 0.00 -1.04 0.00 0.00 41.96 37.61 3knk s TYR 81 CO 0.00 -0.90 -0.22 1.03 -1.54 0.00 0.00 175.55 173.92 3knk s ARG 82 N 1.51 2.82 -0.02 4.97 3.00 -1.26 -0.80 118.95 129.17 3knk s ARG 82 Ca 0.04 -0.80 0.02 0.00 0.00 0.00 0.00 55.73 54.99 3knk s ARG 82 Cb -0.26 -2.15 0.00 0.00 0.00 0.00 0.00 34.95 32.55 3knk s ARG 82 CO 0.03 0.15 -0.07 1.03 0.00 0.00 0.00 175.30 176.44 3knk s ARG 83 N 0.39 0.77 -0.03 3.54 1.81 0.24 -4.97 118.95 120.70 3knk s ARG 83 Ca -0.18 -0.24 0.00 0.00 -1.72 0.00 0.00 55.73 53.59 3knk s ARG 83 Cb -0.18 -0.74 0.03 0.00 -0.45 0.00 0.00 34.95 33.61 3knk s ARG 83 CO 0.08 0.09 -0.00 0.21 -0.68 0.00 0.00 175.30 175.00 3knk s LYS 84 N 0.19 0.36 -0.06 3.54 2.20 -1.26 -0.39 119.74 124.32 3knk s LYS 84 Ca -0.02 0.08 -0.04 0.00 -0.36 0.00 0.00 55.97 55.63 3knk s LYS 84 Cb -0.07 -0.56 0.03 0.00 -1.51 0.00 0.00 37.83 35.72 3knk s LYS 84 CO 0.00 -0.15 0.15 0.21 -0.36 0.00 0.00 175.35 175.19 3knk s LYS 85 N 1.15 0.13 0.19 4.03 2.47 0.22 -5.00 119.74 122.93 3knk s LYS 85 Ca -0.08 0.30 -0.01 0.00 -1.56 0.00 0.00 55.97 54.62 3knk s LYS 85 Cb -0.13 -0.06 -0.04 0.00 -1.46 0.00 0.00 37.83 36.13 3knk s LYS 85 CO -0.02 -0.10 0.39 0.20 0.16 0.00 0.00 175.35 175.98 3knk s GLY 86 N 0.70 1.87 -0.30 5.54 0.00 -1.26 -1.50 107.32 112.37 3knk s GLY 86 Ca -0.05 -0.78 -0.12 0.00 0.00 0.00 0.00 44.72 43.76 3knk s GLY 86 CO -0.03 -0.73 0.72 -1.58 0.00 0.00 0.00 173.10 171.47 3knk s HIS 87 N -1.83 -1.17 -0.36 1.90 5.04 -0.99 -4.96 115.29 112.92 3knk s HIS 87 Ca 0.39 2.09 -0.04 0.00 -1.54 0.00 0.00 55.06 55.95 3knk s HIS 87 Cb -0.11 0.70 0.07 0.00 0.04 0.00 0.00 32.58 33.28 3knk s HIS 87 CO 0.28 -0.58 0.13 1.03 -2.34 0.00 0.00 174.74 173.27 3knk s ARG 88 N 2.51 2.36 -0.04 2.88 0.52 -1.26 -2.06 118.95 123.85 3knk s ARG 88 Ca -0.06 -1.46 -0.30 0.00 -0.52 0.00 0.00 55.73 53.39 3knk s ARG 88 Cb -0.09 -3.47 -0.04 0.00 0.52 0.00 0.00 34.95 31.87 3knk s ARG 88 CO -0.19 -0.83 1.21 -1.14 0.02 0.00 0.00 175.30 174.37 3knk s GLN 89 N 1.28 4.35 1.07 3.54 -0.44 -1.26 -4.57 119.66 123.62 3knk s GLN 89 Ca 0.01 1.69 -0.14 0.00 -2.50 0.00 0.00 55.36 54.43 3knk s GLN 89 Cb -0.21 -3.54 0.23 0.00 -1.64 0.00 0.00 33.01 27.84 3knk s GLN 89 CO -0.01 -0.44 1.08 -1.25 0.50 0.00 0.00 175.29 175.18 3knk s PRO 90 N 2.14 -0.16 0.14 1.67 0.04 -1.26 -2.13 135.00 135.45 3knk s PRO 90 Ca 0.56 0.42 -0.24 0.00 0.04 0.00 0.00 61.00 61.79 3knk s PRO 90 Cb -0.25 -1.68 0.08 0.00 0.04 0.00 0.00 34.50 32.69 3knk s PRO 90 CO 0.23 -3.10 1.08 1.52 0.04 0.00 0.00 177.00 176.76 3knk s TYR 91 N -2.90 0.04 -0.08 0.56 -0.85 -0.86 -4.52 117.35 108.74 3knk s TYR 91 Ca 0.67 -0.38 -0.00 0.00 -0.52 0.00 0.00 57.07 56.83 3knk s TYR 91 Cb -0.18 0.67 0.02 0.00 0.38 0.00 0.00 41.96 42.85 3knk s TYR 91 CO 0.58 -0.79 -0.06 0.95 -1.52 0.00 0.00 175.55 174.71 3knk s THR 92 N -2.25 0.78 -0.06 -3.49 -4.23 -1.26 -1.51 115.64 103.62 3knk s THR 92 Ca 0.22 -0.17 -0.17 0.00 -1.18 0.00 0.00 61.69 60.39 3knk s THR 92 Cb -0.02 -0.82 -0.05 0.00 1.34 0.00 0.00 72.50 72.95 3knk s THR 92 CO 0.04 0.31 0.44 -1.61 -0.54 0.00 0.00 174.62 173.26 3knk s GLU 93 N 1.50 4.16 0.04 3.99 2.02 0.24 -2.27 118.70 128.38 3knk s GLU 93 Ca -0.00 0.43 0.02 0.00 0.02 0.00 0.00 54.97 55.44 3knk s GLU 93 Cb -0.13 -3.34 -0.02 0.00 0.10 0.00 0.00 34.13 30.74 3knk s GLU 93 CO -0.04 0.41 -0.08 -0.51 0.02 0.00 0.00 175.26 175.06 3knk s LEU 94 N -0.19 2.24 -0.71 1.80 1.43 -1.25 -2.23 118.68 119.76 3knk s LEU 94 Ca 0.25 -0.51 -0.05 0.00 -1.03 0.00 0.00 54.13 52.78 3knk s LEU 94 Cb -0.16 -0.19 0.18 0.00 0.03 0.00 0.00 46.19 46.05 3knk s LEU 94 CO 0.12 -0.17 0.57 -0.22 0.23 0.00 0.00 176.35 176.87 3knk s LEU 95 N -1.46 5.59 0.14 1.79 0.20 -0.67 -4.40 118.68 119.87 3knk s LEU 95 Ca -0.09 -2.98 -0.33 0.00 0.69 0.00 0.00 54.13 51.43 3knk s LEU 95 Cb -0.09 -1.94 -0.17 0.00 -0.43 0.00 0.00 46.19 43.56 3knk s LEU 95 CO 0.00 -0.38 0.91 -0.38 -0.29 0.00 0.00 176.35 176.22 3knk n ILE 96 N 3.38 1.11 0.00 6.68 2.08 -1.26 -2.42 119.36 128.92 3knk n ILE 96 Ca 0.11 -0.28 0.00 0.00 0.56 0.00 0.00 62.75 63.15 3knk n ILE 96 Cb 0.39 -0.35 0.00 0.00 -0.75 0.00 0.00 39.64 38.93 3knk n ILE 96 CO 0.00 0.00 0.00 0.29 0.56 0.00 0.00 176.55 177.40 3knk n LYS 97 N 1.37 0.00 -3.96 0.38 4.76 0.31 -3.91 118.16 117.10 3knk n LYS 97 Ca 0.17 0.00 -0.09 0.00 -2.87 0.00 0.00 58.31 55.52 3knk n LYS 97 Cb 0.21 -0.36 -0.08 0.00 -1.84 0.00 0.00 35.03 32.97 3knk n LYS 97 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 3knk s GLU 98 N -0.85 0.98 0.10 1.97 -1.05 -1.25 -4.55 118.70 114.04 3knk s GLU 98 Ca 0.00 -1.15 0.08 0.00 -0.15 0.00 0.00 54.97 53.76 3knk s GLU 98 Cb 0.00 0.33 -0.04 0.00 -0.44 0.00 0.00 34.13 33.99 3knk s GLU 98 CO 0.00 -0.33 -0.17 0.96 0.95 0.00 0.00 175.26 176.67 3knk s ILE 99 N -3.94 2.90 -0.01 1.83 -0.00 -1.26 0.12 121.20 120.85 3knk s ILE 99 Ca 0.13 -1.41 -0.29 0.00 -0.00 0.00 0.00 60.65 59.09 3knk s ILE 99 Cb 0.05 -2.31 0.08 0.00 -0.00 0.00 0.00 42.46 40.27 3knk s ILE 99 CO -0.04 0.15 0.71 0.00 -0.00 0.00 0.00 174.94 175.76 3knk s ARG 100 N -2.01 1.04 0.00 0.37 1.70 -0.32 -4.98 118.95 114.75 3knk s ARG 100 Ca 0.18 0.02 0.00 0.00 -0.47 0.00 0.00 55.73 55.46 3knk s ARG 100 Cb -0.11 0.49 0.00 0.00 -0.57 0.00 0.00 34.95 34.76 3knk s ARG 100 CO 0.10 -0.37 0.00 0.41 -1.08 0.00 0.00 175.30 174.35