#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khe s GLY 2 N 0.00 -0.43 0.97 3.03 0.00 -1.26 -4.81 107.32 104.81 2khe s GLY 2 Ca 0.00 2.68 -0.11 0.00 0.00 0.00 0.00 44.72 47.29 2khe s GLY 2 CO 0.00 2.70 1.10 -0.19 0.00 0.00 0.00 173.10 176.71 2khe s TYR 3 N 1.93 1.75 0.38 1.90 1.51 -1.26 -5.00 117.35 118.55 2khe s TYR 3 Ca -0.08 1.50 -0.17 0.00 -1.01 0.00 0.00 57.07 57.31 2khe s TYR 3 Cb -0.06 -3.21 -0.09 0.00 -0.11 0.00 0.00 41.96 38.48 2khe s TYR 3 CO -0.18 -2.96 0.83 0.50 -1.11 0.00 0.00 175.55 172.63 2khe s ARG 4 N -4.67 4.05 -0.36 -0.62 3.52 -0.68 -4.90 118.95 115.30 2khe s ARG 4 Ca 0.66 0.83 -0.01 0.00 -0.13 0.00 0.00 55.73 57.08 2khe s ARG 4 Cb -0.22 -2.31 0.09 0.00 -1.56 0.00 0.00 34.95 30.94 2khe s ARG 4 CO 0.60 0.04 0.11 0.42 -0.81 0.00 0.00 175.30 175.65 2khe s ILE 5 N -2.15 3.02 0.25 4.11 -1.09 -1.26 -0.65 121.20 123.43 2khe s ILE 5 Ca 0.57 -1.86 0.11 0.00 -2.23 0.00 0.00 60.65 57.23 2khe s ILE 5 Cb -0.10 -2.97 -0.05 0.00 -1.58 0.00 0.00 42.46 37.76 2khe s ILE 5 CO 0.18 -0.47 -0.13 -1.61 -1.23 0.00 0.00 174.94 171.69 2khe s GLU 6 N 1.14 1.91 -0.05 2.79 0.41 0.01 -5.01 118.70 119.90 2khe s GLU 6 Ca 0.04 -1.56 -0.01 0.00 -0.41 0.00 0.00 54.97 53.03 2khe s GLU 6 Cb -0.21 -1.96 0.03 0.00 -1.78 0.00 0.00 34.13 30.21 2khe s GLU 6 CO -0.04 0.36 0.01 -0.06 -0.49 0.00 0.00 175.26 175.04 2khe s PHE 7 N -2.25 0.44 0.97 1.61 0.40 -1.26 -1.05 117.98 116.84 2khe s PHE 7 Ca 0.29 -0.03 -0.11 0.00 -0.60 0.00 0.00 56.93 56.48 2khe s PHE 7 Cb -0.06 -0.59 0.17 0.00 0.51 0.00 0.00 43.02 43.05 2khe s PHE 7 CO 0.16 -0.22 1.09 -0.25 0.70 0.00 0.00 175.22 176.70 2khe n ASP 8 N 4.71 -0.18 0.03 1.36 8.00 -0.58 -4.76 116.55 125.12 2khe n ASP 8 Ca -0.15 0.30 0.08 0.00 0.71 0.00 0.00 54.79 55.73 2khe n ASP 8 Cb 0.50 -1.42 0.34 0.00 -0.02 0.00 0.00 41.12 40.52 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 -4.29 0.04 -0.10 -0.24 -0.04 -1.26 -2.08 135.00 127.02 2khe n PRO 9 Ca 0.10 0.29 -0.24 0.00 -0.04 0.00 0.00 63.50 63.62 2khe n PRO 9 Cb 0.53 -1.58 -0.12 0.00 -0.04 0.00 0.00 33.50 32.29 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 -1.65 0.63 -0.08 0.54 5.12 -1.26 -4.44 116.66 115.51 2khe n ARG 10 Ca 0.03 0.31 -0.11 0.00 -1.93 0.00 0.00 57.85 56.15 2khe n ARG 10 Cb 0.18 -1.60 -0.04 0.00 -1.16 0.00 0.00 32.46 29.85 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 -0.45 0.34 -0.97 7.54 0.00 -1.63 -2.38 119.26 121.72 2khe h ALA 11 Ca -0.55 -0.16 0.32 0.00 0.00 0.00 0.00 54.91 54.53 2khe h ALA 11 Cb 1.69 -0.10 -0.18 0.00 0.00 0.00 0.00 17.79 19.20 2khe h ALA 11 CO -0.20 -0.01 0.21 0.39 0.00 0.00 0.00 179.25 179.63 2khe n GLU 12 N -4.72 -0.07 0.01 0.00 -0.58 -0.88 0.48 120.64 114.88 2khe n GLU 12 Ca -0.03 1.41 -0.18 0.00 -0.42 0.00 0.00 57.16 57.94 2khe n GLU 12 Cb 0.17 -2.35 -0.13 0.00 -0.57 0.00 0.00 31.44 28.56 2khe n GLU 12 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 2khe h LYS 13 N 0.00 0.29 -0.13 3.49 1.79 -1.74 -1.45 116.57 118.83 2khe h LYS 13 Ca 0.68 -0.40 0.04 0.00 -2.18 0.00 0.00 60.65 58.78 2khe h LYS 13 Cb 1.58 0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 32.36 2khe h LYS 13 CO -0.85 1.13 0.14 0.93 -1.08 0.00 0.00 179.45 179.72 2khe h GLU 14 N -0.35 0.00 0.00 3.15 4.39 0.22 -0.69 114.58 121.29 2khe h GLU 14 Ca -0.09 0.00 -0.23 0.00 0.34 0.00 0.00 59.36 59.38 2khe h GLU 14 Cb 1.39 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 30.01 2khe h GLU 14 CO 0.11 0.00 -1.26 -0.11 -1.16 0.00 0.00 179.01 176.60 2khe n LEU 15 N -3.81 1.86 -0.06 1.33 0.00 0.18 -4.14 117.00 112.35 2khe n LEU 15 Ca 0.00 0.43 0.19 0.00 0.00 0.00 0.00 56.01 56.63 2khe n LEU 15 Cb 0.25 -0.96 0.63 0.00 0.00 0.00 0.00 43.42 43.34 2khe n LEU 15 CO 0.27 0.26 1.20 -0.33 0.00 0.00 0.00 177.39 178.79 2khe h GLU 16 N -1.00 0.14 0.00 1.96 4.39 -0.94 0.27 114.58 119.40 2khe h GLU 16 Ca -0.34 -0.01 -0.03 0.00 0.34 0.00 0.00 59.36 59.32 2khe h GLU 16 Cb 1.29 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.90 2khe h GLU 16 CO -0.21 0.09 -0.15 1.57 -1.16 0.00 0.00 179.01 179.16 2khe h LYS 17 N 0.14 0.00 -7.34 2.33 5.09 -1.29 -3.44 116.57 112.06 2khe h LYS 17 Ca 0.30 0.00 -0.44 0.00 0.09 0.00 0.00 60.65 60.60 2khe h LYS 17 Cb 0.99 0.00 0.17 0.00 0.10 0.00 0.00 32.23 33.49 2khe h LYS 17 CO -0.04 0.15 0.16 -0.51 -2.09 0.00 0.00 179.45 177.12 2khe s LEU 18 N -7.74 1.32 1.03 7.07 1.43 0.94 -4.98 118.68 117.75 2khe s LEU 18 Ca -0.03 1.11 -0.15 0.00 -1.03 0.00 0.00 54.13 54.03 2khe s LEU 18 Cb 0.14 -3.19 0.08 0.00 0.03 0.00 0.00 46.19 43.25 2khe s LEU 18 CO 0.62 -3.43 0.30 -0.67 0.23 0.00 0.00 176.35 173.40 2khe n ASP 19 N -4.36 -2.10 0.03 2.29 2.03 -1.26 -4.76 116.55 108.42 2khe n ASP 19 Ca 0.06 0.13 -0.12 0.00 0.52 0.00 0.00 54.79 55.37 2khe n ASP 19 Cb 0.57 -1.12 -0.09 0.00 -0.72 0.00 0.00 41.12 39.77 2khe n ASP 19 CO 0.00 0.00 0.00 -0.09 -1.92 0.00 0.00 177.20 175.19 2khe h ARG 20 N -1.83 -0.14 -0.75 -0.67 9.65 -1.94 -1.89 114.38 116.81 2khe h ARG 20 Ca -0.48 0.01 -0.03 0.00 -1.10 0.00 0.00 59.98 58.38 2khe h ARG 20 Cb 1.32 0.03 -0.04 0.00 -1.39 0.00 0.00 29.97 29.89 2khe h ARG 20 CO 0.37 0.34 0.35 0.93 2.80 0.00 0.00 179.97 184.76 2khe h GLU 21 N -0.71 1.08 -0.49 0.20 5.08 -1.99 -1.84 114.58 115.91 2khe h GLU 21 Ca -0.01 -0.16 -0.05 0.00 -1.00 0.00 0.00 59.36 58.14 2khe h GLU 21 Cb 0.54 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 2khe h GLU 21 CO 0.02 0.84 0.11 0.28 -1.00 0.00 0.00 179.01 179.27 2khe h VAL 22 N 1.07 1.24 -0.01 3.13 2.07 -1.93 -1.32 116.25 120.51 2khe h VAL 22 Ca 0.26 -0.85 -0.00 0.00 0.82 0.00 0.00 66.70 66.93 2khe h VAL 22 Cb 0.12 0.86 -0.00 0.00 -1.52 0.00 0.00 31.29 30.75 2khe h VAL 22 CO -0.03 0.31 0.00 0.00 0.02 0.00 0.00 177.57 177.87 2khe h ALA 23 N 0.99 0.01 -0.52 1.67 0.00 -1.02 -2.11 119.26 118.26 2khe h ALA 23 Ca 0.15 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 2khe h ALA 23 Cb 0.34 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.10 2khe h ALA 23 CO 0.00 -0.43 0.30 -0.09 0.00 0.00 0.00 179.25 179.04 2khe h ARG 24 N -0.12 0.71 -0.54 0.00 2.43 -1.29 -1.72 114.38 113.84 2khe h ARG 24 Ca 0.00 -0.06 -0.04 0.00 -0.81 0.00 0.00 59.98 59.07 2khe h ARG 24 Cb 0.13 -0.15 -0.02 0.00 -0.42 0.00 0.00 29.97 29.50 2khe h ARG 24 CO -0.00 0.51 0.18 -0.09 -1.51 0.00 0.00 179.97 179.05 2khe h ARG 25 N 0.72 0.84 0.62 0.20 2.43 -0.96 -1.25 114.38 116.98 2khe h ARG 25 Ca 0.19 -0.18 -0.03 0.00 -0.81 0.00 0.00 59.98 59.15 2khe h ARG 25 Cb -0.01 -0.12 0.01 0.00 -0.42 0.00 0.00 29.97 29.42 2khe h ARG 25 CO -0.03 0.76 -0.30 0.82 -1.51 0.00 0.00 179.97 179.71 2khe h ILE 26 N 0.75 0.13 -0.66 1.20 2.04 -0.85 0.12 117.51 120.25 2khe h ILE 26 Ca 0.18 -0.36 0.14 0.00 1.00 0.00 0.00 64.86 65.81 2khe h ILE 26 Cb 0.27 0.18 -0.10 0.00 -0.74 0.00 0.00 36.82 36.42 2khe h ILE 26 CO -0.01 0.02 0.09 -0.07 0.00 0.00 0.00 178.15 178.18 2khe h LEU 27 N -1.16 -0.12 -0.18 1.44 3.38 -1.37 -1.21 115.31 116.10 2khe h LEU 27 Ca -0.09 0.14 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 2khe h LEU 27 Cb 0.67 0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 2khe h LEU 27 CO 0.14 -0.07 0.01 0.03 0.09 0.00 0.00 178.44 178.65 2khe h ARG 28 N 0.20 0.31 -0.92 1.13 2.47 -1.24 -0.27 114.38 116.05 2khe h ARG 28 Ca 0.36 -0.09 0.25 0.00 -1.26 0.00 0.00 59.98 59.23 2khe h ARG 28 Cb 0.58 -0.03 -0.05 0.00 -1.65 0.00 0.00 29.97 28.82 2khe h ARG 28 CO -0.50 0.50 0.64 0.35 0.56 0.00 0.00 179.97 181.52 2khe h PHE 29 N 0.07 0.22 0.05 3.04 3.57 0.38 1.93 116.94 126.20 2khe h PHE 29 Ca 0.05 0.01 -0.30 0.00 3.53 0.00 0.00 57.97 61.26 2khe h PHE 29 Cb 0.36 -0.06 -0.03 0.00 2.79 0.00 0.00 35.95 39.00 2khe h PHE 29 CO 0.03 0.05 -1.64 -0.07 -2.23 0.00 0.00 178.31 174.45 2khe h LEU 30 N 0.15 0.18 -0.17 0.59 3.38 -1.00 -1.57 115.31 116.87 2khe h LEU 30 Ca 0.46 -0.32 0.00 0.00 0.09 0.00 0.00 57.88 58.11 2khe h LEU 30 Cb 1.56 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 42.25 2khe h LEU 30 CO -0.08 1.28 -0.25 0.54 0.09 0.00 0.00 178.44 180.01 2khe n ARG 31 N -3.27 0.38 -0.01 1.13 1.74 0.30 -0.72 116.66 116.21 2khe n ARG 31 Ca -0.18 -0.17 -0.03 0.00 -0.77 0.00 0.00 57.85 56.71 2khe n ARG 31 Cb 1.04 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.97 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 -1.16 0.15 0.00 5.56 1.02 0.63 -4.45 120.64 122.39 2khe n GLU 32 Ca 0.10 0.06 0.00 0.00 -0.02 0.00 0.00 57.16 57.30 2khe n GLU 32 Cb 0.32 -0.66 0.00 0.00 -0.02 0.00 0.00 31.44 31.08 2khe n GLU 32 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 2khe n ARG 33 N -3.43 0.00 -0.26 3.49 5.12 -0.61 -2.51 116.66 118.47 2khe n ARG 33 Ca -0.04 0.38 0.05 0.00 -1.93 0.00 0.00 57.85 56.32 2khe n ARG 33 Cb 0.15 -1.16 0.19 0.00 -1.16 0.00 0.00 32.46 30.47 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 0.67 -0.65 1.55 2.07 -1.57 0.36 116.25 118.68 2khe h VAL 34 Ca 0.00 -0.16 0.13 0.00 0.82 0.00 0.00 66.70 67.49 2khe h VAL 34 Cb 0.00 0.17 -0.10 0.00 -1.52 0.00 0.00 31.29 29.83 2khe h VAL 34 CO 0.00 0.09 0.09 0.00 0.02 0.00 0.00 177.57 177.76 2khe h ALA 35 N 1.54 0.74 0.06 1.67 0.00 -1.04 -1.18 119.26 121.05 2khe h ALA 35 Ca 0.42 0.17 -0.24 0.00 0.00 0.00 0.00 54.91 55.26 2khe h ALA 35 Cb 0.62 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 2khe h ALA 35 CO -0.39 -0.35 -1.10 1.79 0.00 0.00 0.00 179.25 179.19 2khe h THR 36 N 0.20 1.61 -1.42 0.00 1.35 -0.90 -3.41 112.91 110.35 2khe h THR 36 Ca 0.35 -3.23 -0.65 0.00 -0.55 0.00 0.00 66.41 62.33 2khe h THR 36 Cb 0.57 2.88 -0.01 0.00 -1.73 0.00 0.00 68.15 69.86 2khe h THR 36 CO -0.49 0.93 1.39 0.18 -0.25 0.00 0.00 175.52 177.28 2khe n LEU 37 N -3.45 2.55 -0.39 3.87 4.77 0.11 -4.76 117.00 119.71 2khe n LEU 37 Ca -0.04 0.44 0.38 0.00 -0.03 0.00 0.00 56.01 56.76 2khe n LEU 37 Cb 0.97 -1.34 0.65 0.00 -2.33 0.00 0.00 43.42 41.37 2khe n LEU 37 CO 0.50 -0.64 1.35 -0.33 -1.33 0.00 0.00 177.39 176.94 2khe h GLU 38 N 12.56 0.00 -3.82 3.23 4.39 -1.87 -3.38 114.58 125.69 2khe h GLU 38 Ca -0.33 0.00 -0.22 0.00 0.34 0.00 0.00 59.36 59.15 2khe h GLU 38 Cb 1.30 0.00 -0.26 0.00 -0.10 0.00 0.00 28.75 29.69 2khe h GLU 38 CO 1.00 0.00 -0.72 -0.51 -1.16 0.00 0.00 179.01 177.62 2khe s ASP 39 N -3.97 0.09 0.46 1.42 1.01 -1.26 -4.92 116.67 109.49 2khe s ASP 39 Ca -0.04 -0.14 0.25 0.00 0.71 0.00 0.00 52.55 53.33 2khe s ASP 39 Cb 0.20 0.02 1.05 0.00 1.01 0.00 0.00 42.92 45.21 2khe s ASP 39 CO 0.68 -0.08 1.89 1.55 0.21 0.00 0.00 175.17 179.42 2khe h PRO 40 N 5.74 0.00 -2.19 8.23 0.13 -1.86 -3.26 132.00 138.78 2khe h PRO 40 Ca -0.26 0.00 -0.50 0.00 -0.87 0.00 0.00 66.00 64.37 2khe h PRO 40 Cb 1.21 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.21 2khe h PRO 40 CO 0.48 0.21 0.88 0.54 -0.23 0.00 0.00 178.00 179.88 2khe n ARG 41 N -3.46 2.86 0.00 0.86 1.74 -1.26 -4.12 116.66 113.28 2khe n ARG 41 Ca -0.00 -2.29 0.00 0.00 -0.77 0.00 0.00 57.85 54.78 2khe n ARG 41 Cb 0.38 -2.26 0.00 0.00 -1.02 0.00 0.00 32.46 29.56 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 1.56 0.19 -1.77 0.55 2.88 -1.23 -4.76 113.62 111.04 2khe n SER 42 Ca 0.53 0.00 -0.12 0.00 -1.33 0.00 0.00 58.87 57.95 2khe n SER 42 Cb 0.54 0.00 0.22 0.00 -0.75 0.00 0.00 64.21 64.22 2khe n SER 42 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 2khe n LEU 43 N -2.98 5.64 -4.14 2.46 4.77 -1.26 -4.97 117.00 116.53 2khe n LEU 43 Ca 0.00 -3.53 -0.11 0.00 -0.03 0.00 0.00 56.01 52.34 2khe n LEU 43 Cb 0.50 -0.74 -0.09 0.00 -2.33 0.00 0.00 43.42 40.76 2khe n LEU 43 CO 0.00 1.03 -0.19 -0.83 -1.33 0.00 0.00 177.39 176.07 2khe s GLY 44 N -1.65 1.11 0.02 -0.72 0.00 -1.26 -3.46 107.32 101.36 2khe s GLY 44 Ca 0.52 -1.46 0.02 0.00 0.00 0.00 0.00 44.72 43.80 2khe s GLY 44 CO 0.08 -1.25 -0.08 -1.83 0.00 0.00 0.00 173.10 170.03 2khe s GLU 45 N -4.09 0.55 0.20 2.90 -1.05 0.15 -4.88 118.70 112.47 2khe s GLU 45 Ca 0.30 -0.49 -0.30 0.00 -0.15 0.00 0.00 54.97 54.33 2khe s GLU 45 Cb 0.06 -0.45 -0.09 0.00 -0.44 0.00 0.00 34.13 33.21 2khe s GLU 45 CO 0.07 0.11 1.30 -1.25 0.95 0.00 0.00 175.26 176.44 2khe s PRO 46 N -0.83 4.39 1.21 -4.83 0.04 -1.26 -0.71 135.00 133.02 2khe s PRO 46 Ca -0.03 2.04 -0.16 0.00 0.04 0.00 0.00 61.00 62.90 2khe s PRO 46 Cb -0.06 -3.20 0.26 0.00 0.04 0.00 0.00 34.50 31.55 2khe s PRO 46 CO 0.00 -0.24 0.72 1.28 0.04 0.00 0.00 177.00 178.80 2khe n LEU 47 N 2.62 -1.85 -3.87 -3.56 4.77 -0.78 -4.93 117.00 109.41 2khe n LEU 47 Ca 0.06 -0.29 -0.23 0.00 -0.03 0.00 0.00 56.01 55.53 2khe n LEU 47 Cb 0.43 -1.12 -0.17 0.00 -2.33 0.00 0.00 43.42 40.23 2khe n LEU 47 CO 0.58 -3.46 -0.41 -0.13 -1.33 0.00 0.00 177.39 172.63 2khe s ARG 48 N -4.19 0.95 0.00 3.23 0.52 -1.26 -4.87 118.95 113.33 2khe s ARG 48 Ca 0.64 -0.09 0.00 0.00 -0.52 0.00 0.00 55.73 55.77 2khe s ARG 48 Cb -0.20 -1.06 0.00 0.00 0.52 0.00 0.00 34.95 34.21 2khe s ARG 48 CO 0.64 -0.18 0.00 0.41 0.02 0.00 0.00 175.30 176.19 2khe n GLY 49 N 4.55 3.29 0.23 -3.53 0.00 -1.20 -4.93 105.19 103.60 2khe n GLY 49 Ca -0.17 -0.40 0.10 0.00 0.00 0.00 0.00 46.02 45.55 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 0.05 1.61 0.13 -2.03 -3.23 132.00 128.53 2khe h PRO 50 Ca 0.00 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.91 2khe h PRO 50 Cb 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.11 2khe h PRO 50 CO 0.00 0.22 -1.19 1.49 -0.23 0.00 0.00 178.00 178.29 2khe h GLU 51 N 0.00 0.11 -6.36 0.86 4.22 -2.04 -3.47 114.58 107.90 2khe h GLU 51 Ca -0.00 -0.19 -0.68 0.00 0.08 0.00 0.00 59.36 58.57 2khe h GLU 51 Cb 0.65 0.07 -0.20 0.00 0.50 0.00 0.00 28.75 29.77 2khe h GLU 51 CO 0.03 1.09 -0.75 -0.48 -2.18 0.00 0.00 179.01 176.72 2khe s LEU 52 N -7.74 2.90 0.20 1.64 0.05 -1.22 -5.00 118.68 109.51 2khe s LEU 52 Ca -0.24 -0.22 0.00 0.00 0.05 0.00 0.00 54.13 53.73 2khe s LEU 52 Cb 0.04 -1.65 0.00 0.00 -2.05 0.00 0.00 46.19 42.53 2khe s LEU 52 CO 0.68 0.30 0.00 0.61 -0.55 0.00 0.00 176.35 177.40 2khe n GLY 53 N 1.83 -0.75 3.55 -3.48 0.00 -1.26 -3.26 105.19 101.81 2khe n GLY 53 Ca -0.16 0.12 -0.24 0.00 0.00 0.00 0.00 46.02 45.74 2khe n GLY 53 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2khe n ARG 54 N -3.05 0.25 -3.66 1.61 1.74 -1.26 -4.27 116.66 108.02 2khe n ARG 54 Ca 0.00 -1.62 -0.13 0.00 -0.77 0.00 0.00 57.85 55.34 2khe n ARG 54 Cb 0.00 -3.56 -0.08 0.00 -1.02 0.00 0.00 32.46 27.80 2khe n ARG 54 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 2khe s PHE 55 N 14.08 -0.73 -0.12 -1.55 0.08 -1.26 -4.87 117.98 123.62 2khe s PHE 55 Ca 0.77 1.70 0.00 0.00 0.12 0.00 0.00 56.93 59.52 2khe s PHE 55 Cb 0.01 0.29 -0.02 0.00 -0.57 0.00 0.00 43.02 42.73 2khe s PHE 55 CO 0.22 -0.36 -0.12 -0.46 -0.10 0.00 0.00 175.22 174.40 2khe s TRP 56 N 0.58 2.82 -0.03 0.36 -0.11 -0.14 -1.86 118.94 120.55 2khe s TRP 56 Ca -0.02 -0.51 0.04 0.00 1.22 0.00 0.00 56.10 56.83 2khe s TRP 56 Cb -0.05 -1.81 -0.03 0.00 -1.50 0.00 0.00 33.47 30.08 2khe s TRP 56 CO -0.03 -0.11 -0.14 0.21 -4.62 0.00 0.00 176.95 172.26 2khe s LYS 57 N 0.12 2.44 0.12 5.86 2.20 0.11 -0.35 119.74 130.25 2khe s LYS 57 Ca -0.06 -0.74 0.06 0.00 -0.36 0.00 0.00 55.97 54.87 2khe s LYS 57 Cb -0.15 -2.36 -0.04 0.00 -1.51 0.00 0.00 37.83 33.77 2khe s LYS 57 CO 0.04 0.61 -0.01 0.71 -0.36 0.00 0.00 175.35 176.35 2khe s TYR 58 N -0.79 2.93 -0.21 4.03 2.02 0.74 0.29 117.35 126.35 2khe s TYR 58 Ca 0.13 -0.07 -0.06 0.00 -0.37 0.00 0.00 57.07 56.69 2khe s TYR 58 Cb -0.11 -1.48 -0.03 0.00 -0.40 0.00 0.00 41.96 39.95 2khe s TYR 58 CO 0.02 0.49 0.04 -0.98 -1.57 0.00 0.00 175.55 173.55 2khe s ARG 59 N -2.53 3.71 -0.52 -0.62 1.70 -1.22 -2.17 118.95 117.30 2khe s ARG 59 Ca 0.26 -0.46 0.04 0.00 -0.47 0.00 0.00 55.73 55.09 2khe s ARG 59 Cb -0.11 -3.20 0.16 0.00 -0.57 0.00 0.00 34.95 31.22 2khe s ARG 59 CO 0.18 -0.00 0.36 0.08 -1.08 0.00 0.00 175.30 174.83 2khe s VAL 60 N 1.09 1.63 0.00 4.99 1.01 -0.61 -5.02 120.40 123.48 2khe s VAL 60 Ca 0.03 -3.19 0.00 0.00 0.00 0.00 0.00 61.98 58.82 2khe s VAL 60 Cb -0.14 -2.10 0.00 0.00 0.00 0.00 0.00 36.38 34.13 2khe s VAL 60 CO 0.03 -1.03 0.00 0.61 0.00 0.00 0.00 175.10 174.70 2khe n GLY 61 N 2.79 0.20 0.91 4.51 0.00 -1.26 -0.47 105.19 111.87 2khe n GLY 61 Ca 0.19 0.65 0.05 0.00 0.00 0.00 0.00 46.02 46.91 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 2.74 1.47 -3.89 1.61 8.00 -1.26 -5.03 116.55 120.18 2khe n ASP 62 Ca 0.00 -3.25 -0.18 0.00 0.71 0.00 0.00 54.79 52.07 2khe n ASP 62 Cb 0.00 -0.45 -0.16 0.00 -0.02 0.00 0.00 41.12 40.49 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 -2.12 0.57 -0.23 1.24 1.51 0.38 -3.21 117.35 115.49 2khe s TYR 63 Ca 0.37 -0.12 -0.10 0.00 -1.01 0.00 0.00 57.07 56.21 2khe s TYR 63 Cb 0.38 -0.51 -0.05 0.00 -0.11 0.00 0.00 41.96 41.67 2khe s TYR 63 CO -0.10 -0.13 0.13 1.03 -1.11 0.00 0.00 175.55 175.37 2khe s ARG 64 N 0.69 4.00 -0.24 -0.62 3.00 -0.46 -1.58 118.95 123.73 2khe s ARG 64 Ca -0.08 -0.31 -0.03 0.00 0.00 0.00 0.00 55.73 55.31 2khe s ARG 64 Cb -0.11 -3.47 0.01 0.00 0.00 0.00 0.00 34.95 31.38 2khe s ARG 64 CO -0.00 0.06 -0.04 -0.51 0.00 0.00 0.00 175.30 174.80 2khe s LEU 65 N 1.04 3.13 -0.54 2.53 1.43 -0.92 -2.14 118.68 123.22 2khe s LEU 65 Ca 0.07 -0.67 -0.18 0.00 -1.03 0.00 0.00 54.13 52.32 2khe s LEU 65 Cb -0.14 -1.71 0.09 0.00 0.03 0.00 0.00 46.19 44.46 2khe s LEU 65 CO 0.04 -0.09 0.59 -0.63 0.23 0.00 0.00 176.35 176.49 2khe s ILE 66 N 1.40 4.98 0.38 -0.59 1.09 0.51 -0.18 121.20 128.79 2khe s ILE 66 Ca 0.03 -0.95 0.08 0.00 -1.10 0.00 0.00 60.65 58.71 2khe s ILE 66 Cb -0.16 -4.34 -0.05 0.00 -1.06 0.00 0.00 42.46 36.84 2khe s ILE 66 CO -0.03 -0.89 0.11 0.00 -0.10 0.00 0.00 174.94 174.02 2khe s HIS 68 N -2.57 2.54 -0.10 0.00 2.46 0.63 -0.97 115.29 117.29 2khe s HIS 68 Ca 0.38 -1.38 -0.21 0.00 0.47 0.00 0.00 55.06 54.33 2khe s HIS 68 Cb 0.03 -1.77 -0.04 0.00 -0.13 0.00 0.00 32.58 30.67 2khe s HIS 68 CO 0.21 -0.67 0.58 0.42 -2.47 0.00 0.00 174.74 172.81 2khe s ILE 69 N 1.10 5.12 -0.46 0.89 1.01 -1.26 -1.94 121.20 125.66 2khe s ILE 69 Ca -0.01 1.18 0.01 0.00 0.00 0.00 0.00 60.65 61.83 2khe s ILE 69 Cb -0.14 -3.92 0.12 0.00 0.01 0.00 0.00 42.46 38.53 2khe s ILE 69 CO -0.07 0.28 0.22 -1.10 0.00 0.00 0.00 174.94 174.27 2khe s GLN 70 N 0.77 1.95 0.32 2.79 -0.21 -0.17 -4.95 119.66 120.16 2khe s GLN 70 Ca 0.31 -2.18 0.02 0.00 0.02 0.00 0.00 55.36 53.53 2khe s GLN 70 Cb -0.16 -3.43 0.59 0.00 1.00 0.00 0.00 33.01 31.00 2khe s GLN 70 CO 0.14 -1.06 1.92 -0.44 -2.12 0.00 0.00 175.29 173.73 2khe h ASP 71 N 7.33 0.84 -0.78 5.90 3.32 -1.94 1.36 116.42 132.45 2khe h ASP 71 Ca -0.07 0.01 0.15 0.00 0.02 0.00 0.00 57.03 57.14 2khe h ASP 71 Cb 0.98 -0.17 -0.15 0.00 0.22 0.00 0.00 39.33 40.21 2khe h ASP 71 CO 0.65 0.54 -0.26 -0.09 -1.72 0.00 0.00 179.24 178.36 2khe h ARG 72 N 0.95 -0.04 0.00 3.56 9.65 -1.97 -2.40 114.38 124.14 2khe h ARG 72 Ca 0.37 0.00 -0.03 0.00 -1.10 0.00 0.00 59.98 59.22 2khe h ARG 72 Cb 0.22 0.01 -0.07 0.00 -1.39 0.00 0.00 29.97 28.74 2khe h ARG 72 CO -0.14 -0.02 -0.50 0.39 2.80 0.00 0.00 179.97 182.50 2khe n GLU 73 N -5.50 1.10 -3.86 0.20 1.02 -0.97 -5.00 120.64 107.63 2khe n GLU 73 Ca 0.10 -2.73 -0.26 0.00 -0.02 0.00 0.00 57.16 54.25 2khe n GLU 73 Cb 0.40 -1.20 -0.04 0.00 -0.02 0.00 0.00 31.44 30.58 2khe n GLU 73 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2khe n ALA 74 N -0.79 -1.87 -2.92 0.62 0.00 0.46 -4.73 120.51 111.28 2khe n ALA 74 Ca 0.14 -0.35 -0.32 0.00 0.00 0.00 0.00 53.44 52.91 2khe n ALA 74 Cb 0.77 -1.01 -0.15 0.00 0.00 0.00 0.00 19.45 19.05 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 -3.98 2.63 -0.41 0.00 2.01 -0.64 -1.68 115.64 113.57 2khe s THR 75 Ca 0.13 -0.83 -0.08 0.00 0.31 0.00 0.00 61.69 61.22 2khe s THR 75 Cb -0.07 -2.05 0.08 0.00 0.01 0.00 0.00 72.50 70.48 2khe s THR 75 CO 0.70 0.55 0.24 -0.69 -0.69 0.00 0.00 174.62 174.73 2khe s VAL 76 N 0.04 3.98 -0.24 3.82 1.01 0.17 -1.00 120.40 128.19 2khe s VAL 76 Ca -0.07 -1.52 -0.08 0.00 0.00 0.00 0.00 61.98 60.31 2khe s VAL 76 Cb -0.15 -3.48 -0.03 0.00 0.00 0.00 0.00 36.38 32.71 2khe s VAL 76 CO 0.05 -0.52 0.08 -0.22 0.00 0.00 0.00 175.10 174.49 2khe s LEU 77 N 1.36 3.61 0.11 3.92 0.20 -0.82 -0.81 118.68 126.25 2khe s LEU 77 Ca 0.03 -0.11 -0.31 0.00 0.69 0.00 0.00 54.13 54.44 2khe s LEU 77 Cb -0.23 -1.96 -0.07 0.00 -0.43 0.00 0.00 46.19 43.50 2khe s LEU 77 CO 0.01 0.01 1.25 -0.69 -0.29 0.00 0.00 176.35 176.64 2khe s VAL 78 N 1.33 3.71 -0.20 1.68 1.01 -0.21 -0.26 120.40 127.45 2khe s VAL 78 Ca 0.05 1.27 -0.16 0.00 0.00 0.00 0.00 61.98 63.15 2khe s VAL 78 Cb -0.15 -3.82 -0.09 0.00 0.00 0.00 0.00 36.38 32.33 2khe s VAL 78 CO 0.04 0.13 -0.22 0.18 0.00 0.00 0.00 175.10 175.22 2khe n LEU 79 N 3.57 1.90 -4.03 3.92 4.77 0.12 -1.53 117.00 125.72 2khe n LEU 79 Ca 0.08 0.42 -0.12 0.00 -0.03 0.00 0.00 56.01 56.36 2khe n LEU 79 Cb 0.45 -0.83 -0.12 0.00 -2.33 0.00 0.00 43.42 40.60 2khe n LEU 79 CO 0.56 -0.01 -0.39 -0.60 -1.33 0.00 0.00 177.39 175.62 2khe s ARG 80 N -2.57 0.44 -0.10 3.23 3.00 -0.62 -3.75 118.95 118.57 2khe s ARG 80 Ca -0.28 -0.66 -0.03 0.00 -1.00 0.00 0.00 55.73 53.76 2khe s ARG 80 Cb 0.07 -0.17 0.04 0.00 0.00 0.00 0.00 34.95 34.89 2khe s ARG 80 CO 0.42 0.02 0.07 0.08 0.00 0.00 0.00 175.30 175.89 2khe s VAL 81 N -1.29 -0.07 0.08 7.11 1.01 -1.26 -0.36 120.40 125.61 2khe s VAL 81 Ca -0.11 0.13 -0.25 0.00 0.00 0.00 0.00 61.98 61.75 2khe s VAL 81 Cb -0.09 -0.37 0.07 0.00 0.00 0.00 0.00 36.38 35.98 2khe s VAL 81 CO -0.00 -0.03 0.60 -0.83 0.00 0.00 0.00 175.10 174.84 2khe s GLY 82 N 2.14 -0.56 0.78 4.51 0.00 -0.91 -4.51 107.32 108.77 2khe s GLY 82 Ca 0.04 0.74 -0.15 0.00 0.00 0.00 0.00 44.72 45.35 2khe s GLY 82 CO -0.06 0.41 0.93 1.57 0.00 0.00 0.00 173.10 175.95 2khe n HIS 83 N 0.14 0.47 -0.33 1.90 -0.00 -1.26 -1.36 115.22 114.78 2khe n HIS 83 Ca -0.18 0.38 0.22 0.00 -0.00 0.00 0.00 57.72 58.14 2khe n HIS 83 Cb 0.62 -2.04 0.43 0.00 -0.00 0.00 0.00 29.99 29.00 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 -0.63 1.67 -0.37 1.57 0.00 -1.86 0.60 119.26 120.24 2khe h ALA 84 Ca -0.46 0.27 -0.02 0.00 0.00 0.00 0.00 54.91 54.70 2khe h ALA 84 Cb 1.32 0.39 -0.02 0.00 0.00 0.00 0.00 17.79 19.48 2khe h ALA 84 CO 0.45 -0.70 0.16 0.07 0.00 0.00 0.00 179.25 179.23 2khe h ARG 85 N 0.09 0.55 0.23 0.00 0.11 -1.88 -3.13 114.38 110.34 2khe h ARG 85 Ca 0.70 -0.09 0.01 0.00 0.10 0.00 0.00 59.98 60.70 2khe h ARG 85 Cb 1.65 -0.09 -0.02 0.00 1.11 0.00 0.00 29.97 32.61 2khe h ARG 85 CO -0.77 0.51 -0.27 -0.44 0.10 0.00 0.00 179.97 179.10 2khe h ASP 86 N 0.46 -0.73 -4.24 0.08 3.32 -0.12 -3.43 116.42 111.76 2khe h ASP 86 Ca 0.13 0.07 -0.52 0.00 0.02 0.00 0.00 57.03 56.72 2khe h ASP 86 Cb 0.16 0.26 0.16 0.00 0.22 0.00 0.00 39.33 40.12 2khe h ASP 86 CO -0.01 -0.38 0.32 -0.69 -1.72 0.00 0.00 179.24 176.76 2khe s VAL 87 N -6.06 2.55 -2.02 -1.35 1.01 -0.66 -4.90 120.40 108.97 2khe s VAL 87 Ca -0.16 0.22 0.07 0.00 0.00 0.00 0.00 61.98 62.11 2khe s VAL 87 Cb 0.07 -2.59 0.19 0.00 0.00 0.00 0.00 36.38 34.05 2khe s VAL 87 CO 0.64 -0.19 1.22 -1.22 0.00 0.00 0.00 175.10 175.55 2khe n TYR 88 N -3.33 0.13 -0.80 5.22 4.01 -1.26 -4.92 117.16 116.21 2khe n TYR 88 Ca 0.12 -0.06 0.00 0.00 -0.16 0.00 0.00 57.90 57.79 2khe n TYR 88 Cb 0.52 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.55 2khe n TYR 88 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94