#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 -0.59 3.72 3.03 0.00 -1.26 -4.97 105.19 105.12 2khe n GLY 2 Ca 0.00 -1.73 -0.31 0.00 0.00 0.00 0.00 46.02 43.98 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 -1.68 2.12 0.13 1.61 1.51 -1.26 -5.01 117.35 114.77 2khe s TYR 3 Ca 0.00 1.66 -0.17 0.00 -1.01 0.00 0.00 57.07 57.55 2khe s TYR 3 Cb 0.00 -3.19 -0.07 0.00 -0.11 0.00 0.00 41.96 38.59 2khe s TYR 3 CO 0.00 -2.29 0.59 0.50 -1.11 0.00 0.00 175.55 173.24 2khe s ARG 4 N -4.79 4.12 -0.47 -0.62 6.06 -1.18 -4.95 118.95 117.13 2khe s ARG 4 Ca 0.64 0.66 -0.11 0.00 -2.50 0.00 0.00 55.73 54.42 2khe s ARG 4 Cb -0.20 -3.05 0.10 0.00 0.06 0.00 0.00 34.95 31.87 2khe s ARG 4 CO 0.57 0.53 0.35 0.42 -2.50 0.00 0.00 175.30 174.67 2khe s ILE 5 N -1.33 4.48 0.33 4.11 -1.09 -1.26 -1.42 121.20 125.02 2khe s ILE 5 Ca 0.35 -1.55 0.09 0.00 -2.23 0.00 0.00 60.65 57.31 2khe s ILE 5 Cb -0.17 -3.85 -0.05 0.00 -1.58 0.00 0.00 42.46 36.81 2khe s ILE 5 CO 0.19 -0.69 0.05 -1.61 -1.23 0.00 0.00 174.94 171.65 2khe s GLU 6 N 1.45 2.19 0.02 2.79 0.41 0.43 -5.03 118.70 120.97 2khe s GLU 6 Ca 0.04 -1.64 0.02 0.00 -0.41 0.00 0.00 54.97 52.98 2khe s GLU 6 Cb -0.26 -2.04 -0.02 0.00 -1.78 0.00 0.00 34.13 30.04 2khe s GLU 6 CO 0.01 0.16 -0.06 -0.06 -0.49 0.00 0.00 175.26 174.83 2khe s PHE 7 N -2.46 0.49 0.69 1.61 0.40 -1.26 -1.04 117.98 116.41 2khe s PHE 7 Ca 0.35 -0.35 -0.11 0.00 -0.60 0.00 0.00 56.93 56.22 2khe s PHE 7 Cb -0.02 -0.31 0.00 0.00 0.51 0.00 0.00 43.02 43.21 2khe s PHE 7 CO 0.20 -0.07 1.06 -0.51 0.70 0.00 0.00 175.22 176.60 2khe s ASP 8 N -1.03 5.49 0.08 1.36 1.01 -0.29 -4.81 116.67 118.48 2khe s ASP 8 Ca -0.07 1.45 0.17 0.00 0.71 0.00 0.00 52.55 54.81 2khe s ASP 8 Cb -0.07 -2.34 0.72 0.00 1.01 0.00 0.00 42.92 42.23 2khe s ASP 8 CO -0.00 -1.35 1.53 -0.81 0.21 0.00 0.00 175.17 174.75 2khe n PRO 9 N -3.05 0.06 -0.12 8.23 -0.04 -1.26 -2.07 135.00 136.74 2khe n PRO 9 Ca 0.07 0.31 -0.25 0.00 -0.04 0.00 0.00 63.50 63.59 2khe n PRO 9 Cb 0.55 -1.61 -0.10 0.00 -0.04 0.00 0.00 33.50 32.30 2khe n PRO 9 CO 0.00 0.00 0.00 2.89 -0.04 0.00 0.00 175.50 178.35 2khe n ARG 10 N -1.72 0.57 -0.34 0.54 1.85 -1.26 -4.42 116.66 111.88 2khe n ARG 10 Ca 0.03 0.38 -0.02 0.00 -1.00 0.00 0.00 57.85 57.24 2khe n ARG 10 Cb 0.18 -1.59 0.12 0.00 -1.05 0.00 0.00 32.46 30.13 2khe n ARG 10 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 2khe h ALA 11 N -0.82 1.27 -0.83 2.89 0.00 -1.66 -2.38 119.26 117.72 2khe h ALA 11 Ca -0.50 -0.09 0.20 0.00 0.00 0.00 0.00 54.91 54.51 2khe h ALA 11 Cb 1.42 -0.38 -0.15 0.00 0.00 0.00 0.00 17.79 18.68 2khe h ALA 11 CO -0.31 0.65 -0.00 1.49 0.00 0.00 0.00 179.25 181.08 2khe h GLU 12 N 1.29 0.08 -0.04 0.00 4.22 -1.63 0.33 114.58 118.82 2khe h GLU 12 Ca 0.34 -0.00 -0.12 0.00 0.08 0.00 0.00 59.36 59.65 2khe h GLU 12 Cb -0.09 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.15 2khe h GLU 12 CO -0.07 0.05 -0.47 0.87 -2.18 0.00 0.00 179.01 177.22 2khe h LYS 13 N 0.08 0.38 -0.95 1.92 1.79 -1.69 -2.10 116.57 115.99 2khe h LYS 13 Ca 0.46 -0.36 0.16 0.00 -2.18 0.00 0.00 60.65 58.74 2khe h LYS 13 Cb 0.85 0.09 -0.08 0.00 -1.58 0.00 0.00 32.23 31.51 2khe h LYS 13 CO -0.75 1.02 0.60 0.93 -1.08 0.00 0.00 179.45 180.17 2khe h GLU 14 N -0.14 0.71 0.04 3.15 4.39 -0.57 -1.76 114.58 120.40 2khe h GLU 14 Ca -0.05 -0.04 -0.14 0.00 0.34 0.00 0.00 59.36 59.47 2khe h GLU 14 Cb 1.16 -0.16 0.01 0.00 -0.10 0.00 0.00 28.75 29.66 2khe h GLU 14 CO 0.09 0.47 -0.55 1.25 -1.16 0.00 0.00 179.01 179.11 2khe h LEU 15 N 0.73 0.42 -1.32 1.33 6.46 -0.46 -3.27 115.31 119.20 2khe h LEU 15 Ca 0.51 -0.82 0.27 0.00 -0.12 0.00 0.00 57.88 57.71 2khe h LEU 15 Cb 0.81 -0.13 -0.10 0.00 -0.73 0.00 0.00 40.66 40.51 2khe h LEU 15 CO -0.27 1.20 0.67 -0.33 -0.62 0.00 0.00 178.44 179.09 2khe h GLU 16 N -0.30 0.39 -0.83 1.25 4.39 -0.61 0.37 114.58 119.24 2khe h GLU 16 Ca -0.08 -0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.58 2khe h GLU 16 Cb 1.32 -0.09 -0.04 0.00 -0.10 0.00 0.00 28.75 29.84 2khe h GLU 16 CO 0.11 0.26 0.46 0.87 -1.16 0.00 0.00 179.01 179.54 2khe h LYS 17 N 0.40 1.14 -6.54 2.33 1.57 -1.43 -3.44 116.57 110.60 2khe h LYS 17 Ca 0.61 -0.12 -0.37 0.00 -1.87 0.00 0.00 60.65 58.90 2khe h LYS 17 Cb 1.53 -0.23 0.20 0.00 0.08 0.00 0.00 32.23 33.81 2khe h LYS 17 CO -0.33 0.83 -0.65 1.28 -0.57 0.00 0.00 179.45 180.01 2khe n LEU 18 N -4.35 -1.76 -4.74 2.94 4.77 0.13 -4.94 117.00 109.05 2khe n LEU 18 Ca 0.09 -0.31 -0.31 0.00 -0.03 0.00 0.00 56.01 55.44 2khe n LEU 18 Cb 0.09 -0.92 0.11 0.00 -2.33 0.00 0.00 43.42 40.37 2khe n LEU 18 CO 0.38 -3.34 0.69 -0.62 -1.33 0.00 0.00 177.39 173.17 2khe s ASP 19 N -2.08 4.06 0.02 -1.43 2.15 -1.26 -4.82 116.67 113.31 2khe s ASP 19 Ca 0.52 1.85 -0.26 0.00 0.43 0.00 0.00 52.55 55.09 2khe s ASP 19 Cb -0.11 -2.49 -0.17 0.00 -0.30 0.00 0.00 42.92 39.85 2khe s ASP 19 CO 0.55 -2.32 1.32 -0.09 -0.17 0.00 0.00 175.17 174.45 2khe h ARG 20 N -1.33 -0.39 -0.84 4.34 9.65 -1.92 -0.18 114.38 123.71 2khe h ARG 20 Ca -0.44 0.03 0.10 0.00 -1.10 0.00 0.00 59.98 58.56 2khe h ARG 20 Cb 1.24 0.09 -0.07 0.00 -1.39 0.00 0.00 29.97 29.84 2khe h ARG 20 CO 0.50 -0.09 0.49 1.49 2.80 0.00 0.00 179.97 185.15 2khe h GLU 21 N -0.69 0.79 0.43 0.20 4.81 -2.00 -1.94 114.58 116.18 2khe h GLU 21 Ca -0.04 -0.05 -0.02 0.00 -0.13 0.00 0.00 59.36 59.12 2khe h GLU 21 Cb 0.48 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 29.68 2khe h GLU 21 CO 0.07 0.52 -0.21 0.28 -0.73 0.00 0.00 179.01 178.94 2khe h VAL 22 N 0.81 0.51 -0.81 0.32 2.07 -1.93 -1.96 116.25 115.26 2khe h VAL 22 Ca 0.41 -0.43 0.20 0.00 0.82 0.00 0.00 66.70 67.69 2khe h VAL 22 Cb 0.37 0.69 -0.14 0.00 -1.52 0.00 0.00 31.29 30.69 2khe h VAL 22 CO -0.25 0.07 0.05 0.00 0.02 0.00 0.00 177.57 177.46 2khe h ALA 23 N -0.45 0.92 -0.27 1.67 0.00 -0.73 0.11 119.26 120.51 2khe h ALA 23 Ca -0.06 0.25 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 2khe h ALA 23 Cb 0.56 0.42 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 2khe h ALA 23 CO 0.10 -0.44 0.09 -0.09 0.00 0.00 0.00 179.25 178.91 2khe h ARG 24 N 0.11 0.41 -0.86 0.00 2.43 -1.33 -2.36 114.38 112.78 2khe h ARG 24 Ca 0.46 -0.08 0.12 0.00 -0.81 0.00 0.00 59.98 59.67 2khe h ARG 24 Cb 0.85 -0.06 -0.08 0.00 -0.42 0.00 0.00 29.97 30.26 2khe h ARG 24 CO -0.70 0.46 0.48 -0.09 -1.51 0.00 0.00 179.97 178.61 2khe h ARG 25 N 0.27 0.73 0.65 0.20 2.43 -0.04 0.70 114.38 119.33 2khe h ARG 25 Ca 0.09 -0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.18 2khe h ARG 25 Cb 0.21 -0.16 0.01 0.00 -0.42 0.00 0.00 29.97 29.60 2khe h ARG 25 CO -0.00 0.48 -0.31 0.82 -1.51 0.00 0.00 179.97 179.45 2khe h ILE 26 N 0.75 0.00 -0.81 1.20 2.04 -0.93 0.10 117.51 119.87 2khe h ILE 26 Ca 0.44 -0.14 0.17 0.00 1.00 0.00 0.00 64.86 66.33 2khe h ILE 26 Cb 0.50 0.00 -0.11 0.00 -0.74 0.00 0.00 36.82 36.47 2khe h ILE 26 CO -0.29 0.00 0.32 -0.07 0.00 0.00 0.00 178.15 178.10 2khe h LEU 27 N -1.01 0.26 -0.33 1.44 3.38 -1.21 -0.36 115.31 117.48 2khe h LEU 27 Ca -0.09 0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 2khe h LEU 27 Cb 0.67 0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.52 2khe h LEU 27 CO 0.15 0.05 0.08 0.03 0.09 0.00 0.00 178.44 178.84 2khe h ARG 28 N 0.41 0.52 -0.61 1.13 3.08 -0.83 0.28 114.38 118.37 2khe h ARG 28 Ca 0.47 -0.12 0.11 0.00 0.07 0.00 0.00 59.98 60.50 2khe h ARG 28 Cb 0.78 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.73 2khe h ARG 28 CO -0.46 0.58 0.41 0.35 -1.07 0.00 0.00 179.97 179.78 2khe h PHE 29 N 0.38 0.42 0.00 3.04 3.57 0.86 1.15 116.94 126.35 2khe h PHE 29 Ca 0.10 0.01 -0.15 0.00 3.53 0.00 0.00 57.97 61.47 2khe h PHE 29 Cb 0.29 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 2khe h PHE 29 CO 0.01 0.19 -1.26 -0.07 -2.23 0.00 0.00 178.31 174.96 2khe h LEU 30 N 0.39 0.00 -0.26 0.59 3.38 -0.93 -2.09 115.31 116.39 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 0.60 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.35 2khe h LEU 30 CO -0.08 0.53 -0.43 0.54 0.09 0.00 0.00 178.44 179.09 2khe n ARG 31 N -2.92 0.41 0.00 1.13 1.74 0.94 -1.54 116.66 116.42 2khe n ARG 31 Ca -0.07 -0.26 -0.00 0.00 -0.77 0.00 0.00 57.85 56.75 2khe n ARG 31 Cb 0.80 -1.49 -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 -1.07 0.02 0.00 5.56 -0.58 0.38 -4.45 120.64 120.50 2khe n GLU 32 Ca 0.08 0.01 0.00 0.00 -0.42 0.00 0.00 57.16 56.83 2khe n GLU 32 Cb 0.35 -0.23 0.00 0.00 -0.57 0.00 0.00 31.44 30.99 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 -2.69 0.00 -0.28 3.49 5.12 -0.80 -1.47 116.66 120.02 2khe n ARG 33 Ca -0.01 0.43 0.03 0.00 -1.93 0.00 0.00 57.85 56.37 2khe n ARG 33 Cb 0.02 -1.40 0.16 0.00 -1.16 0.00 0.00 32.46 30.08 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 0.89 -0.36 1.55 2.07 -1.64 0.49 116.25 119.25 2khe h VAL 34 Ca 0.00 -0.26 0.08 0.00 0.82 0.00 0.00 66.70 67.34 2khe h VAL 34 Cb 0.00 0.08 -0.08 0.00 -1.52 0.00 0.00 31.29 29.77 2khe h VAL 34 CO 0.00 0.14 -0.16 0.00 0.02 0.00 0.00 177.57 177.57 2khe h ALA 35 N 1.45 0.13 -0.28 1.67 0.00 -1.31 -2.30 119.26 118.61 2khe h ALA 35 Ca 0.39 0.13 -0.12 0.00 0.00 0.00 0.00 54.91 55.31 2khe h ALA 35 Cb 0.37 0.39 -0.00 0.00 0.00 0.00 0.00 17.79 18.55 2khe h ALA 35 CO -0.25 -0.53 -0.30 1.79 0.00 0.00 0.00 179.25 179.95 2khe h THR 36 N -0.09 1.30 -1.64 0.00 1.35 -0.62 -3.42 112.91 109.79 2khe h THR 36 Ca 0.18 -1.48 -0.71 0.00 -0.55 0.00 0.00 66.41 63.85 2khe h THR 36 Cb 0.37 1.60 0.02 0.00 -1.73 0.00 0.00 68.15 68.41 2khe h THR 36 CO -0.42 0.47 0.82 0.18 -0.25 0.00 0.00 175.52 176.32 2khe n LEU 37 N -4.25 2.34 -0.34 3.87 4.77 0.10 -4.81 117.00 118.69 2khe n LEU 37 Ca -0.04 1.08 0.18 0.00 -0.03 0.00 0.00 56.01 57.20 2khe n LEU 37 Cb 0.48 -1.18 0.41 0.00 -2.33 0.00 0.00 43.42 40.81 2khe n LEU 37 CO 0.45 -0.53 1.19 -0.33 -1.33 0.00 0.00 177.39 176.85 2khe h GLU 38 N 6.79 0.54 -5.01 3.23 4.39 -1.86 -3.41 114.58 119.26 2khe h GLU 38 Ca -0.47 -0.03 -0.41 0.00 0.34 0.00 0.00 59.36 58.79 2khe h GLU 38 Cb 1.32 -0.12 -0.26 0.00 -0.10 0.00 0.00 28.75 29.58 2khe h GLU 38 CO 0.92 0.36 -0.78 -0.51 -1.16 0.00 0.00 179.01 177.84 2khe s ASP 39 N -5.29 1.34 0.00 1.42 1.01 -1.26 -4.79 116.67 109.11 2khe s ASP 39 Ca -0.10 -0.35 0.15 0.00 0.71 0.00 0.00 52.55 52.96 2khe s ASP 39 Cb 0.26 -0.10 0.83 0.00 1.01 0.00 0.00 42.92 44.93 2khe s ASP 39 CO 0.80 0.04 1.38 -0.81 0.21 0.00 0.00 175.17 176.79 2khe n PRO 40 N 2.23 0.34 -1.85 8.23 -0.04 -1.26 -3.31 135.00 139.34 2khe n PRO 40 Ca -0.17 0.08 -0.37 0.00 -0.04 0.00 0.00 63.50 63.00 2khe n PRO 40 Cb 0.55 -1.50 0.04 0.00 -0.04 0.00 0.00 33.50 32.56 2khe n PRO 40 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2khe n ARG 41 N -1.15 2.84 -0.02 0.54 1.74 -1.26 -4.35 116.66 115.00 2khe n ARG 41 Ca 0.09 -3.60 -0.05 0.00 -0.77 0.00 0.00 57.85 53.52 2khe n ARG 41 Cb 0.09 -2.27 -0.02 0.00 -1.02 0.00 0.00 32.46 29.24 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 -0.63 0.37 -0.07 0.55 2.88 -1.21 -4.91 113.62 110.60 2khe n SER 42 Ca 0.54 0.06 -0.06 0.00 -1.33 0.00 0.00 58.87 58.09 2khe n SER 42 Cb 0.40 -0.15 -0.02 0.00 -0.75 0.00 0.00 64.21 63.69 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 -3.23 1.81 -4.04 2.46 4.77 -1.26 -4.97 117.00 112.54 2khe n LEU 43 Ca -0.09 0.62 -0.20 0.00 -0.03 0.00 0.00 56.01 56.31 2khe n LEU 43 Cb 0.55 -0.87 0.14 0.00 -2.33 0.00 0.00 43.42 40.91 2khe n LEU 43 CO 0.01 -0.44 -0.14 0.61 -1.33 0.00 0.00 177.39 176.11 2khe n GLY 44 N 1.61 -2.47 3.25 -0.72 0.00 -1.25 -4.78 105.19 100.82 2khe n GLY 44 Ca -0.08 -0.77 -0.26 0.00 0.00 0.00 0.00 46.02 44.91 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 -3.37 1.46 -0.57 1.61 -1.05 0.20 -4.93 118.70 112.04 2khe s GLU 45 Ca 0.38 -0.91 -0.27 0.00 -0.15 0.00 0.00 54.97 54.02 2khe s GLU 45 Cb -0.06 -1.54 -0.02 0.00 -0.44 0.00 0.00 34.13 32.07 2khe s GLU 45 CO 0.38 0.40 1.84 -1.25 0.95 0.00 0.00 175.26 177.58 2khe s PRO 46 N -1.06 2.73 -0.48 -4.83 0.04 -1.26 -2.07 135.00 128.07 2khe s PRO 46 Ca 0.08 0.71 -0.27 0.00 0.04 0.00 0.00 61.00 61.56 2khe s PRO 46 Cb -0.09 -4.36 0.03 0.00 0.04 0.00 0.00 34.50 30.13 2khe s PRO 46 CO 0.01 -2.60 1.03 -1.17 0.04 0.00 0.00 177.00 174.32 2khe s LEU 47 N 8.72 3.82 -0.12 -3.56 0.20 -1.20 -4.99 118.68 121.54 2khe s LEU 47 Ca 0.68 0.23 -0.03 0.00 0.69 0.00 0.00 54.13 55.71 2khe s LEU 47 Cb -0.14 -3.32 0.04 0.00 -0.43 0.00 0.00 46.19 42.35 2khe s LEU 47 CO 0.22 -1.18 0.04 -0.60 -0.29 0.00 0.00 176.35 174.54 2khe s ARG 48 N 4.14 0.42 0.26 1.98 3.52 -1.26 -3.75 118.95 124.25 2khe s ARG 48 Ca 0.42 -0.04 -0.22 0.00 -0.13 0.00 0.00 55.73 55.76 2khe s ARG 48 Cb -0.09 -1.39 0.03 0.00 -1.56 0.00 0.00 34.95 31.94 2khe s ARG 48 CO 0.28 -0.47 0.75 0.20 -0.81 0.00 0.00 175.30 175.25 2khe s GLY 49 N 2.00 -0.13 0.00 8.12 0.00 -1.20 -5.02 107.32 111.10 2khe s GLY 49 Ca 0.03 -0.22 0.15 0.00 0.00 0.00 0.00 44.72 44.68 2khe s GLY 49 CO -0.06 -0.07 1.43 -1.55 0.00 0.00 0.00 173.10 172.85 2khe n PRO 50 N -0.46 0.12 -0.11 2.90 -0.04 -1.26 -3.14 135.00 133.01 2khe n PRO 50 Ca -0.05 0.19 -0.25 0.00 -0.04 0.00 0.00 63.50 63.36 2khe n PRO 50 Cb 0.59 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.44 2khe n PRO 50 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2khe n GLU 51 N -1.38 0.59 -4.78 0.54 -0.58 -1.26 -4.96 120.64 108.81 2khe n GLU 51 Ca 0.05 0.44 -0.32 0.00 -0.42 0.00 0.00 57.16 56.91 2khe n GLU 51 Cb 0.14 -1.65 -0.13 0.00 -0.57 0.00 0.00 31.44 29.23 2khe n GLU 51 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 2khe s LEU 52 N -7.67 2.73 0.00 -4.62 1.02 -1.19 -5.11 118.68 103.84 2khe s LEU 52 Ca -0.32 -0.27 0.00 0.00 0.02 0.00 0.00 54.13 53.56 2khe s LEU 52 Cb 0.09 -1.57 0.00 0.00 0.02 0.00 0.00 46.19 44.73 2khe s LEU 52 CO 0.56 0.31 0.00 0.61 0.02 0.00 0.00 176.35 177.85 2khe n GLY 53 N 1.98 -0.83 3.01 -3.19 0.00 -1.26 -3.22 105.19 101.69 2khe n GLY 53 Ca -0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.54 2khe n GLY 53 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2khe s ARG 54 N 0.00 1.51 -0.02 1.61 3.52 -1.26 -4.37 118.95 119.94 2khe s ARG 54 Ca 0.00 -1.76 -0.00 0.00 -0.13 0.00 0.00 55.73 53.84 2khe s ARG 54 Cb 0.00 -3.09 0.03 0.00 -1.56 0.00 0.00 34.95 30.33 2khe s ARG 54 CO 0.00 -0.90 0.03 -0.06 -0.81 0.00 0.00 175.30 173.56 2khe s PHE 55 N 0.97 0.04 0.16 5.12 0.08 -1.25 -4.89 117.98 118.22 2khe s PHE 55 Ca 0.09 0.14 -0.30 0.00 0.12 0.00 0.00 56.93 56.97 2khe s PHE 55 Cb -0.19 -0.26 -0.07 0.00 -0.57 0.00 0.00 43.02 41.93 2khe s PHE 55 CO -0.09 -0.10 1.01 -0.46 -0.10 0.00 0.00 175.22 175.48 2khe s TRP 56 N 1.16 3.77 -0.07 0.36 -0.11 -0.80 -3.25 118.94 119.99 2khe s TRP 56 Ca -0.08 1.76 0.00 0.00 1.22 0.00 0.00 56.10 59.00 2khe s TRP 56 Cb -0.13 -3.12 -0.03 0.00 -1.50 0.00 0.00 33.47 28.69 2khe s TRP 56 CO -0.03 -0.03 -0.06 0.21 -4.62 0.00 0.00 176.95 172.42 2khe s LYS 57 N -0.38 2.80 -0.02 5.86 2.47 -0.88 -1.37 119.74 128.21 2khe s LYS 57 Ca 0.47 -0.54 0.06 0.00 -1.56 0.00 0.00 55.97 54.39 2khe s LYS 57 Cb -0.26 -2.62 -0.03 0.00 -1.46 0.00 0.00 37.83 33.47 2khe s LYS 57 CO 0.32 0.65 -0.19 0.71 0.16 0.00 0.00 175.35 177.01 2khe s TYR 58 N -0.76 2.56 -0.26 4.03 2.02 0.79 0.61 117.35 126.34 2khe s TYR 58 Ca 0.12 -0.26 -0.09 0.00 -0.37 0.00 0.00 57.07 56.47 2khe s TYR 58 Cb -0.11 -1.56 -0.04 0.00 -0.40 0.00 0.00 41.96 39.85 2khe s TYR 58 CO 0.02 0.13 0.12 0.50 -1.57 0.00 0.00 175.55 174.74 2khe s ARG 59 N -0.82 3.80 -0.44 -0.62 3.00 -1.26 -1.97 118.95 120.64 2khe s ARG 59 Ca 0.12 -0.40 0.02 0.00 -1.00 0.00 0.00 55.73 54.46 2khe s ARG 59 Cb -0.10 -3.45 0.14 0.00 0.00 0.00 0.00 34.95 31.54 2khe s ARG 59 CO 0.01 -0.15 0.26 0.08 0.00 0.00 0.00 175.30 175.50 2khe s VAL 60 N 1.58 1.13 0.00 7.11 1.01 -0.73 -4.99 120.40 125.52 2khe s VAL 60 Ca 0.06 -2.51 0.00 0.00 0.00 0.00 0.00 61.98 59.54 2khe s VAL 60 Cb -0.15 -1.79 0.00 0.00 0.00 0.00 0.00 36.38 34.44 2khe s VAL 60 CO 0.06 -0.96 0.00 0.61 0.00 0.00 0.00 175.10 174.82 2khe n GLY 61 N 3.47 2.89 2.25 4.51 0.00 -1.26 -1.22 105.19 115.83 2khe n GLY 61 Ca 0.12 0.30 -0.32 0.00 0.00 0.00 0.00 46.02 46.12 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 9.00 6.93 -3.74 1.61 9.92 -1.26 -4.93 116.55 134.08 2khe n ASP 62 Ca 0.00 -3.77 -0.13 0.00 -0.53 0.00 0.00 54.79 50.35 2khe n ASP 62 Cb 0.00 -0.86 -0.10 0.00 -0.64 0.00 0.00 41.12 39.52 2khe n ASP 62 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 2khe s TYR 63 N -3.75 -0.39 -0.05 1.24 1.51 -0.36 -2.33 117.35 113.22 2khe s TYR 63 Ca 0.62 0.92 0.01 0.00 -1.01 0.00 0.00 57.07 57.60 2khe s TYR 63 Cb 0.49 0.14 -0.03 0.00 -0.11 0.00 0.00 41.96 42.45 2khe s TYR 63 CO 0.00 -0.23 -0.05 1.03 -1.11 0.00 0.00 175.55 175.19 2khe s ARG 64 N -0.02 2.76 -0.09 -0.62 1.81 0.21 -1.77 118.95 121.23 2khe s ARG 64 Ca -0.02 -0.56 0.02 0.00 -1.72 0.00 0.00 55.73 53.45 2khe s ARG 64 Cb -0.03 -2.61 0.01 0.00 -0.45 0.00 0.00 34.95 31.87 2khe s ARG 64 CO 0.01 0.66 -0.13 -0.51 -0.68 0.00 0.00 175.30 174.65 2khe s LEU 65 N -0.98 1.62 -0.40 2.53 1.43 -0.83 -2.14 118.68 119.91 2khe s LEU 65 Ca 0.14 -0.36 -0.09 0.00 -1.03 0.00 0.00 54.13 52.79 2khe s LEU 65 Cb -0.11 -0.95 0.06 0.00 0.03 0.00 0.00 46.19 45.23 2khe s LEU 65 CO 0.03 0.01 0.23 -0.63 0.23 0.00 0.00 176.35 176.22 2khe s ILE 66 N 0.93 4.19 0.41 -0.59 1.09 -0.77 -0.15 121.20 126.31 2khe s ILE 66 Ca -0.09 -1.29 0.07 0.00 -1.10 0.00 0.00 60.65 58.25 2khe s ILE 66 Cb -0.15 -3.51 -0.05 0.00 -1.06 0.00 0.00 42.46 37.70 2khe s ILE 66 CO 0.00 -0.42 0.21 0.00 -0.10 0.00 0.00 174.94 174.63 2khe s HIS 68 N -2.56 3.35 -0.25 0.00 2.46 0.78 -1.91 115.29 117.15 2khe s HIS 68 Ca 0.42 -2.32 -0.29 0.00 0.47 0.00 0.00 55.06 53.33 2khe s HIS 68 Cb 0.02 -2.15 -0.00 0.00 -0.13 0.00 0.00 32.58 30.32 2khe s HIS 68 CO 0.23 -0.88 1.24 0.42 -2.47 0.00 0.00 174.74 173.28 2khe s ILE 69 N 1.11 4.29 -0.80 0.89 1.01 -1.26 -1.98 121.20 124.45 2khe s ILE 69 Ca -0.05 1.50 -0.09 0.00 0.00 0.00 0.00 60.65 62.02 2khe s ILE 69 Cb -0.20 -4.15 0.21 0.00 0.01 0.00 0.00 42.46 38.33 2khe s ILE 69 CO -0.05 -0.33 0.70 -1.10 0.00 0.00 0.00 174.94 174.16 2khe s GLN 70 N 3.79 3.31 0.32 2.79 -0.21 0.37 -4.91 119.66 125.11 2khe s GLN 70 Ca 0.53 -2.65 0.05 0.00 0.02 0.00 0.00 55.36 53.31 2khe s GLN 70 Cb -0.18 -4.17 0.68 0.00 1.00 0.00 0.00 33.01 30.35 2khe s GLN 70 CO 0.18 -1.25 1.86 0.22 -2.12 0.00 0.00 175.29 174.18 2khe h ASP 71 N 7.24 0.79 -0.66 5.90 3.58 -1.94 0.79 116.42 132.13 2khe h ASP 71 Ca 0.08 0.04 0.13 0.00 0.42 0.00 0.00 57.03 57.71 2khe h ASP 71 Cb 0.97 -0.12 -0.12 0.00 1.72 0.00 0.00 39.33 41.78 2khe h ASP 71 CO 0.77 0.42 -0.13 0.08 -2.88 0.00 0.00 179.24 177.50 2khe h ARG 72 N 0.85 0.02 -0.18 0.28 0.11 -1.95 -1.43 114.38 112.08 2khe h ARG 72 Ca 0.47 -0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.52 2khe h ARG 72 Cb 0.58 -0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.65 2khe h ARG 72 CO -0.23 0.01 -0.03 0.39 0.10 0.00 0.00 179.97 180.22 2khe n GLU 73 N -5.41 2.23 -4.13 0.08 1.02 -0.73 -4.96 120.64 108.72 2khe n GLU 73 Ca 0.09 -2.82 -0.37 0.00 -0.02 0.00 0.00 57.16 54.04 2khe n GLU 73 Cb 0.35 -1.73 -0.07 0.00 -0.02 0.00 0.00 31.44 29.98 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 -0.90 -1.08 -2.48 0.62 0.00 0.27 -4.84 120.51 112.09 2khe n ALA 74 Ca 0.21 -0.19 -0.29 0.00 0.00 0.00 0.00 53.44 53.17 2khe n ALA 74 Cb 0.82 -2.11 -0.16 0.00 0.00 0.00 0.00 19.45 18.00 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 -3.00 1.82 -0.20 0.00 2.01 -0.67 -3.08 115.64 112.52 2khe s THR 75 Ca 0.69 -0.97 -0.05 0.00 0.31 0.00 0.00 61.69 61.67 2khe s THR 75 Cb -0.40 -1.52 -0.02 0.00 0.01 0.00 0.00 72.50 70.56 2khe s THR 75 CO 0.89 0.51 -0.01 -0.69 -0.69 0.00 0.00 174.62 174.64 2khe s VAL 76 N -0.43 3.87 -0.22 3.82 1.01 -0.51 -0.48 120.40 127.46 2khe s VAL 76 Ca 0.06 -0.34 -0.01 0.00 0.00 0.00 0.00 61.98 61.68 2khe s VAL 76 Cb -0.10 -2.75 0.01 0.00 0.00 0.00 0.00 36.38 33.55 2khe s VAL 76 CO 0.00 0.43 -0.10 -0.22 0.00 0.00 0.00 175.10 175.21 2khe s LEU 77 N 1.04 2.78 0.17 3.92 2.96 -0.84 -0.43 118.68 128.29 2khe s LEU 77 Ca 0.02 -0.67 -0.32 0.00 -0.22 0.00 0.00 54.13 52.94 2khe s LEU 77 Cb -0.14 -1.63 -0.11 0.00 0.50 0.00 0.00 46.19 44.81 2khe s LEU 77 CO 0.01 -0.06 1.63 -0.69 -1.32 0.00 0.00 176.35 175.93 2khe s VAL 78 N 1.36 2.44 -0.21 1.68 1.01 -0.20 -0.16 120.40 126.32 2khe s VAL 78 Ca 0.03 0.29 -0.16 0.00 0.00 0.00 0.00 61.98 62.15 2khe s VAL 78 Cb -0.15 -3.19 -0.11 0.00 0.00 0.00 0.00 36.38 32.93 2khe s VAL 78 CO -0.07 0.02 -0.13 0.18 0.00 0.00 0.00 175.10 175.10 2khe n LEU 79 N 4.10 1.89 -4.17 3.92 4.77 0.17 -1.13 117.00 126.54 2khe n LEU 79 Ca 0.15 0.43 -0.11 0.00 -0.03 0.00 0.00 56.01 56.45 2khe n LEU 79 Cb 0.37 -0.86 -0.10 0.00 -2.33 0.00 0.00 43.42 40.50 2khe n LEU 79 CO 0.62 0.10 -0.34 -0.13 -1.33 0.00 0.00 177.39 176.31 2khe s ARG 80 N -2.48 0.91 -0.20 3.23 1.81 -0.46 -3.86 118.95 117.90 2khe s ARG 80 Ca -0.29 -1.40 -0.05 0.00 -1.72 0.00 0.00 55.73 52.27 2khe s ARG 80 Cb 0.07 -0.05 0.10 0.00 -0.45 0.00 0.00 34.95 34.62 2khe s ARG 80 CO 0.45 -0.13 0.35 0.08 -0.68 0.00 0.00 175.30 175.37 2khe s VAL 81 N -3.78 -0.55 0.10 3.52 1.01 -1.26 -1.85 120.40 117.59 2khe s VAL 81 Ca 0.18 0.09 -0.22 0.00 0.00 0.00 0.00 61.98 62.03 2khe s VAL 81 Cb 0.07 -0.66 0.06 0.00 0.00 0.00 0.00 36.38 35.85 2khe s VAL 81 CO -0.01 -0.01 0.55 -0.83 0.00 0.00 0.00 175.10 174.80 2khe s GLY 82 N 2.52 -0.50 0.96 4.51 0.00 -0.91 -4.61 107.32 109.29 2khe s GLY 82 Ca 0.04 0.49 -0.15 0.00 0.00 0.00 0.00 44.72 45.11 2khe s GLY 82 CO -0.13 0.18 -0.10 1.57 0.00 0.00 0.00 173.10 174.63 2khe n HIS 83 N -0.02 -3.02 -0.32 1.90 -0.00 -1.26 -0.62 115.22 111.88 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 -1.64 0.01 0.00 -0.00 0.00 0.00 29.99 28.99 2khe n HIS 83 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2khe n ALA 84 N -3.08 3.99 0.06 1.57 0.00 -0.98 -3.82 120.51 118.25 2khe n ALA 84 Ca 0.03 -0.43 0.00 0.00 0.00 0.00 0.00 53.44 53.05 2khe n ALA 84 Cb 0.54 -1.09 0.00 0.00 0.00 0.00 0.00 19.45 18.90 2khe n ALA 84 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 2khe n ARG 85 N 1.00 0.00 0.03 0.00 3.00 -1.26 -4.62 116.66 114.80 2khe n ARG 85 Ca 0.08 0.00 -0.12 0.00 -0.00 0.00 0.00 57.85 57.80 2khe n ARG 85 Cb 0.55 -0.33 -0.08 0.00 0.00 0.00 0.00 32.46 32.60 2khe n ARG 85 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.63 177.19 2khe h ASP 86 N 0.00 -0.02 -0.46 6.15 3.32 -1.94 -3.08 116.42 120.39 2khe h ASP 86 Ca 0.00 -0.15 0.06 0.00 0.02 0.00 0.00 57.03 56.96 2khe h ASP 86 Cb 0.00 0.01 -0.05 0.00 0.22 0.00 0.00 39.33 39.50 2khe h ASP 86 CO 0.00 0.14 0.16 0.58 -1.72 0.00 0.00 179.24 178.39 2khe h VAL 87 N -0.18 0.84 -3.59 -1.35 2.07 -1.89 -3.37 116.25 108.77 2khe h VAL 87 Ca -0.00 -0.11 -0.65 0.00 0.82 0.00 0.00 66.70 66.76 2khe h VAL 87 Cb 0.17 0.49 -0.15 0.00 -1.52 0.00 0.00 31.29 30.28 2khe h VAL 87 CO 0.00 0.06 0.01 -0.47 0.02 0.00 0.00 177.57 177.19 2khe s TYR 88 N -6.14 3.15 -0.44 1.57 5.04 -1.16 -5.15 117.35 114.23 2khe s TYR 88 Ca -0.13 0.12 0.03 0.00 -2.44 0.00 0.00 57.07 54.65 2khe s TYR 88 Cb 0.14 -3.05 0.03 0.00 0.35 0.00 0.00 41.96 39.43 2khe s TYR 88 CO 0.72 -0.63 0.61 2.89 -1.34 0.00 0.00 175.55 177.80