#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khe n GLY 2 N 0.00 2.35 3.62 3.03 0.00 -1.26 -5.10 105.19 107.83 2khe n GLY 2 Ca 0.00 -0.13 -0.27 0.00 0.00 0.00 0.00 46.02 45.63 2khe n GLY 2 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2khe s TYR 3 N 2.91 2.73 0.18 1.61 1.51 -1.26 -4.92 117.35 120.11 2khe s TYR 3 Ca 0.00 -0.18 -0.11 0.00 -1.01 0.00 0.00 57.07 55.77 2khe s TYR 3 Cb 0.00 -1.33 -0.07 0.00 -0.11 0.00 0.00 41.96 40.46 2khe s TYR 3 CO 0.00 0.52 0.51 0.50 -1.11 0.00 0.00 175.55 175.97 2khe s ARG 4 N -2.91 3.83 -0.31 -0.62 6.06 -0.87 -4.92 118.95 119.21 2khe s ARG 4 Ca 0.26 0.29 -0.08 0.00 -2.50 0.00 0.00 55.73 53.70 2khe s ARG 4 Cb -0.09 -2.80 0.01 0.00 0.06 0.00 0.00 34.95 32.13 2khe s ARG 4 CO 0.17 0.41 0.12 0.42 -2.50 0.00 0.00 175.30 173.92 2khe s ILE 5 N -1.64 4.18 0.18 4.11 -1.09 -1.26 -0.93 121.20 124.75 2khe s ILE 5 Ca 0.42 -0.69 0.07 0.00 -2.23 0.00 0.00 60.65 58.22 2khe s ILE 5 Cb -0.13 -3.19 -0.04 0.00 -1.58 0.00 0.00 42.46 37.51 2khe s ILE 5 CO 0.20 0.01 -0.13 -1.61 -1.23 0.00 0.00 174.94 172.18 2khe s GLU 6 N 1.53 1.21 -0.05 2.79 0.41 0.02 -5.01 118.70 119.60 2khe s GLU 6 Ca 0.03 -1.50 0.00 0.00 -0.41 0.00 0.00 54.97 53.09 2khe s GLU 6 Cb -0.18 -0.97 0.02 0.00 -1.78 0.00 0.00 34.13 31.23 2khe s GLU 6 CO 0.04 0.16 -0.03 -0.06 -0.49 0.00 0.00 175.26 174.88 2khe s PHE 7 N -2.90 0.72 0.97 1.61 0.40 -1.26 -1.34 117.98 116.18 2khe s PHE 7 Ca 0.19 -0.20 -0.12 0.00 -0.60 0.00 0.00 56.93 56.20 2khe s PHE 7 Cb -0.01 -0.70 0.13 0.00 0.51 0.00 0.00 43.02 42.95 2khe s PHE 7 CO 0.05 -0.23 0.83 -0.25 0.70 0.00 0.00 175.22 176.32 2khe n ASP 8 N 4.36 -0.82 0.06 1.36 8.00 -0.89 -4.75 116.55 123.86 2khe n ASP 8 Ca -0.20 0.29 0.09 0.00 0.71 0.00 0.00 54.79 55.68 2khe n ASP 8 Cb 0.51 -1.34 0.39 0.00 -0.02 0.00 0.00 41.12 40.65 2khe n ASP 8 CO 0.00 0.00 0.00 -0.81 -0.39 0.00 0.00 177.20 176.00 2khe n PRO 9 N -3.43 0.08 -0.11 -0.24 -0.04 -1.26 -2.14 135.00 127.87 2khe n PRO 9 Ca 0.09 0.33 -0.25 0.00 -0.04 0.00 0.00 63.50 63.63 2khe n PRO 9 Cb 0.53 -1.66 -0.11 0.00 -0.04 0.00 0.00 33.50 32.22 2khe n PRO 9 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2khe n ARG 10 N -1.82 0.61 -0.14 0.54 5.12 -1.26 -4.42 116.66 115.29 2khe n ARG 10 Ca 0.03 0.33 -0.09 0.00 -1.93 0.00 0.00 57.85 56.19 2khe n ARG 10 Cb 0.19 -1.59 -0.00 0.00 -1.16 0.00 0.00 32.46 29.90 2khe n ARG 10 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2khe h ALA 11 N -0.55 0.54 -0.96 7.54 0.00 -1.71 -2.39 119.26 121.72 2khe h ALA 11 Ca -0.55 -0.10 0.29 0.00 0.00 0.00 0.00 54.91 54.55 2khe h ALA 11 Cb 1.63 -0.17 -0.17 0.00 0.00 0.00 0.00 17.79 19.09 2khe h ALA 11 CO -0.25 0.08 0.18 0.93 0.00 0.00 0.00 179.25 180.20 2khe h GLU 12 N 0.53 0.05 -0.02 0.00 4.39 -1.65 0.26 114.58 118.15 2khe h GLU 12 Ca 0.14 -0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.76 2khe h GLU 12 Cb 0.10 -0.01 0.01 0.00 -0.10 0.00 0.00 28.75 28.74 2khe h GLU 12 CO -0.02 0.04 -0.29 0.87 -1.16 0.00 0.00 179.01 178.45 2khe h LYS 13 N 0.06 0.22 -0.57 2.33 1.79 -1.71 -1.97 116.57 116.72 2khe h LYS 13 Ca 0.63 -0.22 0.11 0.00 -2.18 0.00 0.00 60.65 59.00 2khe h LYS 13 Cb 1.39 0.06 -0.09 0.00 -1.58 0.00 0.00 32.23 32.01 2khe h LYS 13 CO -0.83 0.92 0.02 0.93 -1.08 0.00 0.00 179.45 179.42 2khe h GLU 14 N -0.39 0.14 0.27 3.15 4.39 -0.19 -0.45 114.58 121.51 2khe h GLU 14 Ca -0.03 -0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.65 2khe h GLU 14 Cb 1.01 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.63 2khe h GLU 14 CO 0.06 0.09 -0.13 1.25 -1.16 0.00 0.00 179.01 179.12 2khe h LEU 15 N 0.14 -0.31 -1.31 1.33 6.46 -0.72 -3.13 115.31 117.78 2khe h LEU 15 Ca 0.29 -0.22 0.36 0.00 -0.12 0.00 0.00 57.88 58.19 2khe h LEU 15 Cb 0.46 0.08 -0.12 0.00 -0.73 0.00 0.00 40.66 40.34 2khe h LEU 15 CO -0.46 0.13 0.73 -0.33 -0.62 0.00 0.00 178.44 177.89 2khe h GLU 16 N -0.83 0.22 -0.33 1.25 5.08 -1.01 1.14 114.58 120.10 2khe h GLU 16 Ca -0.04 -0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 58.25 2khe h GLU 16 Cb 0.51 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.70 2khe h GLU 16 CO 0.06 0.14 -0.05 0.87 -1.00 0.00 0.00 179.01 179.03 2khe h LYS 17 N 0.22 0.54 -7.11 2.33 1.57 -1.03 -3.44 116.57 109.64 2khe h LYS 17 Ca 0.73 -0.13 -0.43 0.00 -1.87 0.00 0.00 60.65 58.95 2khe h LYS 17 Cb 2.06 -0.07 0.22 0.00 0.08 0.00 0.00 32.23 34.52 2khe h LYS 17 CO -0.43 0.61 -0.03 -0.51 -0.57 0.00 0.00 179.45 178.52 2khe s LEU 18 N -8.99 0.48 0.98 2.94 1.43 0.39 -4.93 118.68 110.99 2khe s LEU 18 Ca -0.08 1.46 -0.15 0.00 -1.03 0.00 0.00 54.13 54.34 2khe s LEU 18 Cb 0.15 -3.28 -0.03 0.00 0.03 0.00 0.00 46.19 43.06 2khe s LEU 18 CO 0.77 -4.48 -0.06 -0.67 0.23 0.00 0.00 176.35 172.14 2khe n ASP 19 N -5.10 -3.40 0.09 2.29 2.03 -1.26 -4.73 116.55 106.47 2khe n ASP 19 Ca 0.03 0.24 -0.07 0.00 0.52 0.00 0.00 54.79 55.51 2khe n ASP 19 Cb 0.54 -1.03 0.05 0.00 -0.72 0.00 0.00 41.12 39.97 2khe n ASP 19 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 2khe h ARG 20 N -1.40 0.20 0.02 -0.67 3.08 -1.91 -2.46 114.38 111.25 2khe h ARG 20 Ca -0.44 -0.18 -0.21 0.00 0.07 0.00 0.00 59.98 59.22 2khe h ARG 20 Cb 1.30 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 31.37 2khe h ARG 20 CO 0.30 0.86 -0.96 1.49 -1.07 0.00 0.00 179.97 180.59 2khe h GLU 21 N 0.13 0.14 0.19 0.04 4.57 -2.00 -3.13 114.58 114.52 2khe h GLU 21 Ca -0.03 -0.19 -0.01 0.00 -1.18 0.00 0.00 59.36 57.96 2khe h GLU 21 Cb 1.32 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 29.98 2khe h GLU 21 CO 0.11 0.99 -0.09 0.28 -1.18 0.00 0.00 179.01 179.13 2khe h VAL 22 N 0.07 0.87 -0.34 0.32 2.07 -1.90 -1.77 116.25 115.56 2khe h VAL 22 Ca -0.05 -0.97 0.08 0.00 0.82 0.00 0.00 66.70 66.58 2khe h VAL 22 Cb 1.64 1.38 -0.08 0.00 -1.52 0.00 0.00 31.29 32.71 2khe h VAL 22 CO 0.14 0.20 -0.23 0.00 0.02 0.00 0.00 177.57 177.70 2khe h ALA 23 N -0.18 -0.01 -0.16 1.67 0.00 -1.56 0.41 119.26 119.42 2khe h ALA 23 Ca -0.03 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.00 2khe h ALA 23 Cb 0.52 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 2khe h ALA 23 CO 0.04 -0.62 0.11 0.07 0.00 0.00 0.00 179.25 178.85 2khe h ARG 24 N -0.18 0.22 -0.99 0.00 0.11 -1.63 -1.29 114.38 110.62 2khe h ARG 24 Ca 0.17 -0.02 0.13 0.00 0.10 0.00 0.00 59.98 60.37 2khe h ARG 24 Cb 0.45 -0.05 -0.09 0.00 1.11 0.00 0.00 29.97 31.40 2khe h ARG 24 CO -0.45 0.16 0.62 -0.09 0.10 0.00 0.00 179.97 180.31 2khe h ARG 25 N 0.21 0.90 0.38 0.08 2.43 -0.56 -0.27 114.38 117.55 2khe h ARG 25 Ca 0.06 -0.05 -0.02 0.00 -0.81 0.00 0.00 59.98 59.16 2khe h ARG 25 Cb -0.01 -0.20 0.00 0.00 -0.42 0.00 0.00 29.97 29.34 2khe h ARG 25 CO -0.01 0.60 -0.18 0.82 -1.51 0.00 0.00 179.97 179.68 2khe h ILE 26 N 0.93 0.00 -1.16 1.20 2.04 -0.49 -1.18 117.51 118.86 2khe h ILE 26 Ca 0.50 -0.27 0.33 0.00 1.00 0.00 0.00 64.86 66.42 2khe h ILE 26 Cb 0.57 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.55 2khe h ILE 26 CO -0.27 0.00 0.76 -0.07 0.00 0.00 0.00 178.15 178.57 2khe h LEU 27 N -0.77 0.31 -0.12 1.44 3.38 -1.09 0.25 115.31 118.71 2khe h LEU 27 Ca -0.05 0.08 -0.10 0.00 0.09 0.00 0.00 57.88 57.90 2khe h LEU 27 Cb 0.39 0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.18 2khe h LEU 27 CO 0.08 -0.00 -0.30 -0.09 0.09 0.00 0.00 178.44 178.22 2khe h ARG 28 N 0.24 0.42 -0.58 1.13 1.12 -1.03 -0.60 114.38 115.07 2khe h ARG 28 Ca 0.66 -0.29 0.12 0.00 -1.11 0.00 0.00 59.98 59.36 2khe h ARG 28 Cb 1.96 0.04 -0.03 0.00 -0.01 0.00 0.00 29.97 31.93 2khe h ARG 28 CO -0.28 0.90 0.40 0.35 -3.11 0.00 0.00 179.97 178.23 2khe h PHE 29 N -0.00 0.28 0.00 2.20 3.57 0.76 0.42 116.94 124.17 2khe h PHE 29 Ca -0.00 0.01 -0.15 0.00 3.53 0.00 0.00 57.97 61.35 2khe h PHE 29 Cb 0.91 -0.09 -0.03 0.00 2.79 0.00 0.00 35.95 39.54 2khe h PHE 29 CO 0.11 0.12 -1.28 -0.07 -2.23 0.00 0.00 178.31 174.96 2khe h LEU 30 N 0.25 0.00 -0.18 0.59 3.38 -1.30 -2.26 115.31 115.79 2khe h LEU 30 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.25 2khe h LEU 30 Cb 0.74 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.49 2khe h LEU 30 CO -0.06 0.53 -0.26 0.54 0.09 0.00 0.00 178.44 179.29 2khe n ARG 31 N -2.92 0.39 0.00 1.13 1.74 -0.09 -2.59 116.66 114.32 2khe n ARG 31 Ca -0.08 -0.18 0.00 0.00 -0.77 0.00 0.00 57.85 56.83 2khe n ARG 31 Cb 0.81 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.75 2khe n ARG 31 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 2khe n GLU 32 N -1.15 0.00 0.00 5.56 -0.58 0.13 -4.47 120.64 120.13 2khe n GLU 32 Ca 0.10 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.84 2khe n GLU 32 Cb 0.32 -0.11 0.00 0.00 -0.57 0.00 0.00 31.44 31.09 2khe n GLU 32 CO 0.00 0.00 0.00 0.54 -0.48 0.00 0.00 177.13 177.19 2khe n ARG 33 N -2.44 0.00 0.08 3.49 5.12 -0.85 -0.01 116.66 122.05 2khe n ARG 33 Ca 0.00 0.43 0.20 0.00 -1.93 0.00 0.00 57.85 56.55 2khe n ARG 33 Cb 0.00 -1.35 0.75 0.00 -1.16 0.00 0.00 32.46 30.70 2khe n ARG 33 CO 0.00 0.00 0.00 0.28 -1.93 0.00 0.00 177.63 175.98 2khe h VAL 34 N 0.00 0.45 -0.13 1.55 2.07 -1.66 0.25 116.25 118.78 2khe h VAL 34 Ca 0.00 0.00 -0.07 0.00 0.82 0.00 0.00 66.70 67.45 2khe h VAL 34 Cb 0.00 0.68 -0.00 0.00 -1.52 0.00 0.00 31.29 30.45 2khe h VAL 34 CO 0.00 0.00 -0.20 0.00 0.02 0.00 0.00 177.57 177.39 2khe h ALA 35 N 1.57 0.20 -0.17 1.67 0.00 -1.22 -3.10 119.26 118.21 2khe h ALA 35 Ca 0.20 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.76 2khe h ALA 35 Cb 1.03 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.78 2khe h ALA 35 CO -0.00 0.13 0.00 -2.37 0.00 0.00 0.00 179.25 177.01 2khe n THR 36 N -4.51 0.22 -3.55 0.00 5.66 0.99 -4.75 114.28 108.34 2khe n THR 36 Ca -0.07 -0.36 -0.36 0.00 -3.05 0.00 0.00 64.05 60.21 2khe n THR 36 Cb 0.40 0.39 -0.07 0.00 -1.55 0.00 0.00 70.33 69.50 2khe n THR 36 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 2khe s LEU 37 N -1.56 4.22 0.30 1.09 1.43 0.72 -4.97 118.68 119.90 2khe s LEU 37 Ca 0.32 0.44 0.10 0.00 -1.03 0.00 0.00 54.13 53.96 2khe s LEU 37 Cb 0.18 -2.34 0.47 0.00 0.03 0.00 0.00 46.19 44.53 2khe s LEU 37 CO 0.26 0.08 1.69 -0.08 0.23 0.00 0.00 176.35 178.53 2khe h GLU 38 N 6.83 0.07 -4.34 1.70 4.57 -1.88 -3.43 114.58 118.10 2khe h GLU 38 Ca -0.40 -0.04 -0.52 0.00 -1.18 0.00 0.00 59.36 57.22 2khe h GLU 38 Cb 1.16 0.00 -0.36 0.00 -0.16 0.00 0.00 28.75 29.40 2khe h GLU 38 CO 0.75 0.56 -0.81 0.34 -1.18 0.00 0.00 179.01 178.67 2khe s ASP 39 N -6.88 2.05 0.52 1.04 -1.08 -1.26 -4.91 116.67 106.14 2khe s ASP 39 Ca -0.03 -0.30 0.33 0.00 -0.52 0.00 0.00 52.55 52.03 2khe s ASP 39 Cb 0.13 -0.84 1.37 0.00 -1.46 0.00 0.00 42.92 42.12 2khe s ASP 39 CO 0.76 -0.07 1.97 1.55 0.52 0.00 0.00 175.17 179.90 2khe h PRO 40 N 7.78 0.00 -1.71 4.34 0.13 -1.90 -3.16 132.00 137.48 2khe h PRO 40 Ca -0.31 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.65 2khe h PRO 40 Cb 1.15 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.21 2khe h PRO 40 CO 0.43 0.00 0.22 0.54 -0.23 0.00 0.00 178.00 178.96 2khe n ARG 41 N -2.99 1.42 -0.09 0.86 1.74 -1.26 -3.95 116.66 112.40 2khe n ARG 41 Ca 0.01 -0.83 -0.17 0.00 -0.77 0.00 0.00 57.85 56.09 2khe n ARG 41 Cb 0.29 -1.32 -0.07 0.00 -1.02 0.00 0.00 32.46 30.33 2khe n ARG 41 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 2khe n SER 42 N 0.84 1.61 -4.88 0.55 2.88 -1.20 -5.00 113.62 108.43 2khe n SER 42 Ca 0.16 0.14 -0.36 0.00 -1.33 0.00 0.00 58.87 57.48 2khe n SER 42 Cb 0.55 -0.46 -0.06 0.00 -0.75 0.00 0.00 64.21 63.49 2khe n SER 42 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 2khe s LEU 43 N -6.73 4.34 0.00 2.46 1.02 -1.25 -4.98 118.68 113.53 2khe s LEU 43 Ca -0.24 0.43 0.00 0.00 0.02 0.00 0.00 54.13 54.33 2khe s LEU 43 Cb 0.09 -2.18 0.00 0.00 0.02 0.00 0.00 46.19 44.12 2khe s LEU 43 CO 0.33 0.38 0.00 0.61 0.02 0.00 0.00 176.35 177.69 2khe n GLY 44 N 1.75 -1.84 3.23 -3.19 0.00 -1.26 -4.66 105.19 99.23 2khe n GLY 44 Ca -0.18 -1.69 -0.20 0.00 0.00 0.00 0.00 46.02 43.96 2khe n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2khe s GLU 45 N 0.00 0.97 0.18 1.61 -1.05 0.25 -4.95 118.70 115.71 2khe s GLU 45 Ca 0.00 -1.12 -0.30 0.00 -0.15 0.00 0.00 54.97 53.40 2khe s GLU 45 Cb 0.00 -0.99 -0.09 0.00 -0.44 0.00 0.00 34.13 32.61 2khe s GLU 45 CO 0.00 0.21 1.31 -1.25 0.95 0.00 0.00 175.26 176.48 2khe s PRO 46 N -2.14 4.38 0.15 -4.83 0.04 -1.26 -0.27 135.00 131.07 2khe s PRO 46 Ca 0.04 2.04 -0.31 0.00 0.04 0.00 0.00 61.00 62.81 2khe s PRO 46 Cb -0.08 -3.21 -0.10 0.00 0.04 0.00 0.00 34.50 31.15 2khe s PRO 46 CO 0.03 -0.27 1.66 -1.17 0.04 0.00 0.00 177.00 177.29 2khe s LEU 47 N 0.07 4.37 0.57 -3.56 2.96 -1.20 -4.84 118.68 117.05 2khe s LEU 47 Ca 0.58 2.67 -0.07 0.00 -0.22 0.00 0.00 54.13 57.08 2khe s LEU 47 Cb -0.36 -3.58 -0.02 0.00 0.50 0.00 0.00 46.19 42.73 2khe s LEU 47 CO 0.37 -0.90 0.90 -0.13 -1.32 0.00 0.00 176.35 175.27 2khe s ARG 48 N 1.74 3.25 0.00 1.98 1.81 -1.26 -4.28 118.95 122.20 2khe s ARG 48 Ca 0.74 0.24 0.00 0.00 -1.72 0.00 0.00 55.73 54.99 2khe s ARG 48 Cb -0.45 -2.25 0.00 0.00 -0.45 0.00 0.00 34.95 31.80 2khe s ARG 48 CO 0.32 -0.53 0.00 0.41 -0.68 0.00 0.00 175.30 174.82 2khe n GLY 49 N -2.54 4.62 0.20 -3.53 0.00 -1.26 -4.83 105.19 97.85 2khe n GLY 49 Ca 0.04 -1.00 0.05 0.00 0.00 0.00 0.00 46.02 45.11 2khe n GLY 49 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2khe h PRO 50 N 0.00 0.00 -0.37 1.61 0.13 -2.07 -2.99 132.00 128.32 2khe h PRO 50 Ca 0.00 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.96 2khe h PRO 50 Cb 0.00 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 31.03 2khe h PRO 50 CO 0.00 0.35 -0.04 0.39 -0.23 0.00 0.00 178.00 178.48 2khe n GLU 51 N -3.72 2.00 -4.20 0.86 4.71 -1.26 -5.00 120.64 114.03 2khe n GLU 51 Ca -0.01 -3.13 -0.13 0.00 -0.01 0.00 0.00 57.16 53.88 2khe n GLU 51 Cb 0.45 -1.83 -0.10 0.00 -1.01 0.00 0.00 31.44 28.95 2khe n GLU 51 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 2khe s LEU 52 N -3.19 1.20 0.00 -4.62 1.02 -1.13 -5.03 118.68 106.93 2khe s LEU 52 Ca 0.45 -1.42 0.00 0.00 0.02 0.00 0.00 54.13 53.18 2khe s LEU 52 Cb 0.40 0.46 0.00 0.00 0.02 0.00 0.00 46.19 47.07 2khe s LEU 52 CO 0.01 -0.88 0.00 0.61 0.02 0.00 0.00 176.35 176.11 2khe n GLY 53 N -0.32 0.80 0.08 -3.19 0.00 -1.26 -4.68 105.19 96.61 2khe n GLY 53 Ca 0.03 -0.06 -0.12 0.00 0.00 0.00 0.00 46.02 45.87 2khe n GLY 53 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2khe h ARG 54 N 0.00 -0.05 -6.21 1.61 2.43 -1.95 -3.45 114.38 106.76 2khe h ARG 54 Ca 0.00 0.00 -0.55 0.00 -0.81 0.00 0.00 59.98 58.63 2khe h ARG 54 Cb 0.00 0.01 0.23 0.00 -0.42 0.00 0.00 29.97 29.79 2khe h ARG 54 CO 0.00 0.61 -1.51 1.19 -1.51 0.00 0.00 179.97 178.74 2khe n PHE 55 N -4.76 -4.21 -4.29 2.20 3.01 -1.26 -4.58 117.46 103.58 2khe n PHE 55 Ca -0.08 0.04 -0.16 0.00 1.01 0.00 0.00 57.45 58.25 2khe n PHE 55 Cb 0.33 -1.53 -0.10 0.00 -0.01 0.00 0.00 39.48 38.18 2khe n PHE 55 CO 0.00 0.00 0.00 -0.46 1.01 0.00 0.00 176.76 177.31 2khe s TRP 56 N -2.10 1.47 -0.17 1.38 -0.11 -1.00 -3.25 118.94 115.16 2khe s TRP 56 Ca 0.45 -1.32 -0.02 0.00 1.22 0.00 0.00 56.10 56.43 2khe s TRP 56 Cb -0.19 -0.79 0.05 0.00 -1.50 0.00 0.00 33.47 31.04 2khe s TRP 56 CO 0.79 -0.50 0.02 0.21 -4.62 0.00 0.00 176.95 172.85 2khe s LYS 57 N -3.97 0.70 -0.05 5.86 2.20 0.63 -3.13 119.74 121.98 2khe s LYS 57 Ca 0.38 -0.34 -0.14 0.00 -0.36 0.00 0.00 55.97 55.50 2khe s LYS 57 Cb 0.06 -1.92 -0.05 0.00 -1.51 0.00 0.00 37.83 34.41 2khe s LYS 57 CO 0.15 -0.57 0.37 0.71 -0.36 0.00 0.00 175.35 175.65 2khe s TYR 58 N 1.86 3.65 -0.24 4.03 2.02 0.40 -0.58 117.35 128.49 2khe s TYR 58 Ca 0.00 0.87 -0.08 0.00 -0.37 0.00 0.00 57.07 57.49 2khe s TYR 58 Cb -0.16 -2.29 -0.04 0.00 -0.40 0.00 0.00 41.96 39.07 2khe s TYR 58 CO -0.07 0.54 0.10 0.50 -1.57 0.00 0.00 175.55 175.05 2khe s ARG 59 N -0.65 3.81 -0.48 -0.62 3.52 -1.26 -1.48 118.95 121.78 2khe s ARG 59 Ca 0.22 -0.40 0.03 0.00 -0.13 0.00 0.00 55.73 55.45 2khe s ARG 59 Cb -0.15 -3.40 0.13 0.00 -1.56 0.00 0.00 34.95 29.97 2khe s ARG 59 CO 0.11 -0.09 0.24 0.08 -0.81 0.00 0.00 175.30 174.83 2khe s VAL 60 N 1.40 2.14 0.00 7.11 1.01 -0.36 -4.93 120.40 126.77 2khe s VAL 60 Ca 0.06 -2.99 0.00 0.00 0.00 0.00 0.00 61.98 59.04 2khe s VAL 60 Cb -0.15 -2.49 0.00 0.00 0.00 0.00 0.00 36.38 33.74 2khe s VAL 60 CO 0.05 -0.82 0.00 0.61 0.00 0.00 0.00 175.10 174.94 2khe n GLY 61 N 3.32 0.65 1.64 4.51 0.00 -1.26 -0.98 105.19 113.07 2khe n GLY 61 Ca 0.06 0.59 -0.16 0.00 0.00 0.00 0.00 46.02 46.51 2khe n GLY 61 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2khe n ASP 62 N 8.77 4.16 -3.87 1.61 8.00 -1.26 -4.98 116.55 128.98 2khe n ASP 62 Ca 0.00 -3.79 -0.11 0.00 0.71 0.00 0.00 54.79 51.60 2khe n ASP 62 Cb 0.00 -0.58 -0.12 0.00 -0.02 0.00 0.00 41.12 40.41 2khe n ASP 62 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 2khe s TYR 63 N -3.48 -0.02 -0.09 1.24 1.51 -0.15 -1.13 117.35 115.23 2khe s TYR 63 Ca 0.50 0.05 0.01 0.00 -1.01 0.00 0.00 57.07 56.62 2khe s TYR 63 Cb 0.42 -0.02 -0.02 0.00 -0.11 0.00 0.00 41.96 42.23 2khe s TYR 63 CO 0.01 -0.14 -0.11 1.03 -1.11 0.00 0.00 175.55 175.22 2khe s ARG 64 N -0.59 2.99 0.04 -0.62 1.81 0.53 -1.22 118.95 121.89 2khe s ARG 64 Ca -0.07 -0.63 0.06 0.00 -1.72 0.00 0.00 55.73 53.36 2khe s ARG 64 Cb -0.04 -2.58 -0.02 0.00 -0.45 0.00 0.00 34.95 31.86 2khe s ARG 64 CO 0.00 0.46 -0.16 -0.51 -0.68 0.00 0.00 175.30 174.41 2khe s LEU 65 N -0.27 2.16 -0.13 2.53 1.43 -0.55 -2.17 118.68 121.68 2khe s LEU 65 Ca 0.03 -0.46 -0.01 0.00 -1.03 0.00 0.00 54.13 52.65 2khe s LEU 65 Cb -0.13 -0.71 0.04 0.00 0.03 0.00 0.00 46.19 45.41 2khe s LEU 65 CO 0.03 0.08 -0.03 -0.63 0.23 0.00 0.00 176.35 176.03 2khe s ILE 66 N -0.80 0.77 0.35 -0.59 1.01 -0.90 -0.45 121.20 120.58 2khe s ILE 66 Ca 0.03 -0.32 0.09 0.00 0.00 0.00 0.00 60.65 60.46 2khe s ILE 66 Cb -0.08 -0.96 -0.06 0.00 0.01 0.00 0.00 42.46 41.37 2khe s ILE 66 CO 0.01 0.16 -0.03 0.00 0.00 0.00 0.00 174.94 175.09 2khe s HIS 68 N -2.56 3.34 -0.03 0.00 2.46 0.84 -2.36 115.29 116.97 2khe s HIS 68 Ca 0.34 -1.70 -0.30 0.00 0.47 0.00 0.00 55.06 53.87 2khe s HIS 68 Cb 0.01 -2.60 -0.03 0.00 -0.13 0.00 0.00 32.58 29.83 2khe s HIS 68 CO 0.18 -0.82 1.11 0.42 -2.47 0.00 0.00 174.74 173.17 2khe s ILE 69 N 1.34 4.44 -0.41 0.89 1.01 -1.26 -2.15 121.20 125.06 2khe s ILE 69 Ca 0.01 1.75 -0.02 0.00 0.00 0.00 0.00 60.65 62.39 2khe s ILE 69 Cb -0.21 -4.12 0.11 0.00 0.01 0.00 0.00 42.46 38.25 2khe s ILE 69 CO 0.01 0.06 0.19 -1.10 0.00 0.00 0.00 174.94 174.10 2khe s GLN 70 N 1.68 1.96 0.36 2.79 -0.21 -0.41 -4.81 119.66 121.01 2khe s GLN 70 Ca 0.54 -1.85 0.04 0.00 0.02 0.00 0.00 55.36 54.11 2khe s GLN 70 Cb -0.24 -3.55 0.70 0.00 1.00 0.00 0.00 33.01 30.93 2khe s GLN 70 CO 0.24 -1.06 1.99 -0.44 -2.12 0.00 0.00 175.29 173.90 2khe h ASP 71 N 7.97 0.68 -1.00 5.90 3.32 -1.94 1.24 116.42 132.59 2khe h ASP 71 Ca -0.12 -0.01 0.12 0.00 0.02 0.00 0.00 57.03 57.04 2khe h ASP 71 Cb 1.04 -0.16 -0.14 0.00 0.22 0.00 0.00 39.33 40.29 2khe h ASP 71 CO 0.68 0.47 -0.50 0.54 -1.72 0.00 0.00 179.24 178.71 2khe n ARG 72 N -4.46 -0.35 -0.06 3.56 5.12 -1.26 -2.11 116.66 117.10 2khe n ARG 72 Ca 0.08 1.52 0.06 0.00 -1.93 0.00 0.00 57.85 57.58 2khe n ARG 72 Cb 0.12 -2.24 0.09 0.00 -1.16 0.00 0.00 32.46 29.27 2khe n ARG 72 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 2khe n GLU 73 N -5.35 1.77 -3.94 5.56 -0.58 -1.11 -5.00 120.64 112.00 2khe n GLU 73 Ca 0.06 -2.13 -0.26 0.00 -0.42 0.00 0.00 57.16 54.40 2khe n GLU 73 Cb 0.32 -1.28 -0.02 0.00 -0.57 0.00 0.00 31.44 29.89 2khe n GLU 73 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2khe n ALA 74 N -1.06 -2.06 -3.30 0.62 0.00 0.42 -4.73 120.51 110.41 2khe n ALA 74 Ca 0.10 -0.28 -0.32 0.00 0.00 0.00 0.00 53.44 52.94 2khe n ALA 74 Cb 0.51 -1.64 -0.17 0.00 0.00 0.00 0.00 19.45 18.16 2khe n ALA 74 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2khe s THR 75 N -3.93 2.19 -0.26 0.00 2.01 -0.60 -2.06 115.64 112.99 2khe s THR 75 Ca 0.04 -0.96 -0.10 0.00 0.31 0.00 0.00 61.69 60.97 2khe s THR 75 Cb -0.01 -1.85 -0.05 0.00 0.01 0.00 0.00 72.50 70.59 2khe s THR 75 CO 0.89 0.55 0.17 -0.69 -0.69 0.00 0.00 174.62 174.85 2khe s VAL 76 N 0.45 5.27 -0.22 3.82 1.01 -0.11 -1.29 120.40 129.33 2khe s VAL 76 Ca -0.15 0.15 -0.00 0.00 0.00 0.00 0.00 61.98 61.98 2khe s VAL 76 Cb -0.17 -3.48 0.03 0.00 0.00 0.00 0.00 36.38 32.75 2khe s VAL 76 CO 0.06 0.31 -0.12 -0.22 0.00 0.00 0.00 175.10 175.13 2khe s LEU 77 N 1.38 2.81 0.36 3.92 2.96 -0.91 -0.80 118.68 128.40 2khe s LEU 77 Ca 0.07 -0.84 -0.28 0.00 -0.22 0.00 0.00 54.13 52.86 2khe s LEU 77 Cb -0.15 -1.58 -0.11 0.00 0.50 0.00 0.00 46.19 44.85 2khe s LEU 77 CO 0.07 -0.08 1.49 -0.69 -1.32 0.00 0.00 176.35 175.82 2khe s VAL 78 N 1.29 2.11 -0.12 1.68 1.01 -0.45 -0.11 120.40 125.80 2khe s VAL 78 Ca 0.01 0.10 -0.08 0.00 0.00 0.00 0.00 61.98 62.02 2khe s VAL 78 Cb -0.16 -3.07 -0.05 0.00 0.00 0.00 0.00 36.38 33.10 2khe s VAL 78 CO -0.08 0.02 -0.19 0.18 0.00 0.00 0.00 175.10 175.04 2khe n LEU 79 N 0.74 1.16 -4.11 3.92 4.77 0.26 -2.08 117.00 121.65 2khe n LEU 79 Ca 0.02 0.19 -0.14 0.00 -0.03 0.00 0.00 56.01 56.05 2khe n LEU 79 Cb 0.39 -0.46 -0.11 0.00 -2.33 0.00 0.00 43.42 40.91 2khe n LEU 79 CO 0.63 0.09 -0.41 -0.60 -1.33 0.00 0.00 177.39 175.78 2khe s ARG 80 N -2.32 0.67 -0.17 3.23 6.06 -0.99 -4.18 118.95 121.25 2khe s ARG 80 Ca -0.19 -0.93 -0.04 0.00 -2.50 0.00 0.00 55.73 52.07 2khe s ARG 80 Cb 0.06 -0.41 0.08 0.00 0.06 0.00 0.00 34.95 34.75 2khe s ARG 80 CO 0.25 0.07 0.27 0.08 -2.50 0.00 0.00 175.30 173.47 2khe s VAL 81 N -1.82 -0.42 0.11 7.11 1.01 -1.26 -2.12 120.40 123.01 2khe s VAL 81 Ca -0.03 0.10 -0.23 0.00 0.00 0.00 0.00 61.98 61.82 2khe s VAL 81 Cb -0.07 -0.58 0.06 0.00 0.00 0.00 0.00 36.38 35.80 2khe s VAL 81 CO -0.00 -0.02 0.58 -0.83 0.00 0.00 0.00 175.10 174.83 2khe s GLY 82 N 2.42 -0.56 0.98 4.51 0.00 -0.92 -4.60 107.32 109.15 2khe s GLY 82 Ca 0.05 0.56 -0.15 0.00 0.00 0.00 0.00 44.72 45.17 2khe s GLY 82 CO -0.11 0.24 -0.17 1.57 0.00 0.00 0.00 173.10 174.63 2khe n HIS 83 N -0.10 -3.01 -0.18 1.90 -0.00 -1.26 -0.35 115.22 112.23 2khe n HIS 83 Ca -0.17 0.13 -0.04 0.00 -0.00 0.00 0.00 57.72 57.63 2khe n HIS 83 Cb 0.63 -1.62 0.02 0.00 -0.00 0.00 0.00 29.99 29.02 2khe n HIS 83 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2khe h ALA 84 N -1.34 0.07 -0.19 1.57 0.00 -1.36 0.61 119.26 118.62 2khe h ALA 84 Ca -0.44 0.17 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 2khe h ALA 84 Cb 1.30 0.66 -0.03 0.00 0.00 0.00 0.00 17.79 19.71 2khe h ALA 84 CO 0.29 -0.61 0.07 2.89 0.00 0.00 0.00 179.25 181.90 2khe n ARG 85 N -5.43 1.70 -0.07 0.00 -4.01 -1.26 -3.63 116.66 103.95 2khe n ARG 85 Ca 0.04 -0.77 -0.10 0.00 -1.04 0.00 0.00 57.85 55.98 2khe n ARG 85 Cb 0.34 -1.52 -0.07 0.00 -3.04 0.00 0.00 32.46 28.17 2khe n ARG 85 CO 0.00 0.00 0.00 -3.47 -3.04 0.00 0.00 177.63 171.12 2khe n ASP 86 N 0.13 2.82 -4.67 2.89 2.03 0.21 -4.96 116.55 115.01 2khe n ASP 86 Ca 0.10 -0.08 -0.42 0.00 0.52 0.00 0.00 54.79 54.91 2khe n ASP 86 Cb 0.62 -0.22 -0.03 0.00 -0.72 0.00 0.00 41.12 40.77 2khe n ASP 86 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2khe s VAL 87 N -2.30 4.75 0.46 5.18 1.01 -1.07 -4.91 120.40 123.52 2khe s VAL 87 Ca -0.20 1.93 -0.20 0.00 0.00 0.00 0.00 61.98 63.51 2khe s VAL 87 Cb 0.05 -4.27 -0.15 0.00 0.00 0.00 0.00 36.38 32.02 2khe s VAL 87 CO 0.35 -0.09 0.07 0.00 0.00 0.00 0.00 175.10 175.43 2khe n TYR 88 N 5.76 -2.21 1.35 5.22 4.19 -1.26 -5.03 117.16 125.17 2khe n TYR 88 Ca 0.09 0.54 0.13 0.00 3.31 0.00 0.00 57.90 61.98 2khe n TYR 88 Cb 0.47 -1.77 0.40 0.00 0.49 0.00 0.00 39.34 38.93 2khe n TYR 88 CO 0.00 0.00 0.00 -2.13 0.91 0.00 0.00 176.86 175.64