#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 -1.69 3.82 3.03 0.00 -1.26 -5.04 105.19 104.05 2khe n GLY 2 Ca 0.00 -1.09 -0.33 0.00 0.00 0.00 0.00 46.02 44.60 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 -2.33 3.27 0.22 1.61 1.51 -1.26 -5.00 117.35 115.37 2khe s TYR 3 Ca 0.00 1.55 -0.14 0.00 -1.01 0.00 0.00 57.07 57.47 2khe s TYR 3 Cb 0.00 -2.89 -0.08 0.00 -0.11 0.00 0.00 41.96 38.89 2khe s TYR 3 CO 0.00 -0.40 0.62 0.50 -1.11 0.00 0.00 175.55 175.16 2khe s ARG 4 N -3.53 3.99 -0.50 -0.62 6.06 -1.00 -4.91 118.95 118.43 2khe s ARG 4 Ca 0.62 0.54 -0.14 0.00 -2.50 0.00 0.00 55.73 54.25 2khe s ARG 4 Cb -0.11 -2.73 0.11 0.00 0.06 0.00 0.00 34.95 32.28 2khe s ARG 4 CO 0.22 0.35 0.43 0.42 -2.50 0.00 0.00 175.30 174.21 2khe s ILE 5 N -1.69 5.01 0.26 4.11 -1.09 -1.26 -1.06 121.20 125.49 2khe s ILE 5 Ca 0.45 -1.39 0.10 0.00 -2.23 0.00 0.00 60.65 57.57 2khe s ILE 5 Cb -0.13 -4.14 -0.04 0.00 -1.58 0.00 0.00 42.46 36.56 2khe s ILE 5 CO 0.20 -0.74 -0.03 -1.61 -1.23 0.00 0.00 174.94 171.53 2khe s GLU 6 N 1.57 2.22 0.02 2.79 0.41 0.45 -5.01 118.70 121.15 2khe s GLU 6 Ca 0.04 -1.45 0.01 0.00 -0.41 0.00 0.00 54.97 53.16 2khe s GLU 6 Cb -0.27 -2.12 -0.01 0.00 -1.78 0.00 0.00 34.13 29.94 2khe s GLU 6 CO 0.04 0.36 -0.05 -0.06 -0.49 0.00 0.00 175.26 175.06 2khe s PHE 7 N -2.32 0.46 0.72 1.61 0.40 -1.26 -0.26 117.98 117.33 2khe s PHE 7 Ca 0.31 -0.30 -0.11 0.00 -0.60 0.00 0.00 56.93 56.23 2khe s PHE 7 Cb -0.06 -0.29 0.02 0.00 0.51 0.00 0.00 43.02 43.21 2khe s PHE 7 CO 0.19 -0.06 1.07 -0.51 0.70 0.00 0.00 175.22 176.61 2khe s ASP 8 N -0.86 5.17 0.15 1.36 1.01 0.21 -4.80 116.67 118.90 2khe s ASP 8 Ca -0.05 1.45 0.19 0.00 0.71 0.00 0.00 52.55 54.85 2khe s ASP 8 Cb -0.06 -2.29 0.82 0.00 1.01 0.00 0.00 42.92 42.40 2khe s ASP 8 CO -0.00 -1.55 1.60 -0.81 0.21 0.00 0.00 175.17 174.61 2khe n PRO 9 N -3.18 0.11 -0.13 8.23 -0.04 -1.26 -2.05 135.00 136.68 2khe n PRO 9 Ca 0.07 0.35 -0.27 0.00 -0.04 0.00 0.00 63.50 63.62 2khe n PRO 9 Cb 0.55 -1.71 -0.10 0.00 -0.04 0.00 0.00 33.50 32.19 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 -1.92 0.58 -0.20 0.54 1.74 -1.26 -4.38 116.66 111.76 2khe n ARG 10 Ca 0.03 0.38 -0.06 0.00 -0.77 0.00 0.00 57.85 57.43 2khe n ARG 10 Cb 0.20 -1.59 0.03 0.00 -1.02 0.00 0.00 32.46 30.08 2khe n ARG 10 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2khe h ALA 11 N -0.81 0.73 -0.86 7.54 0.00 -1.64 -2.45 119.26 121.78 2khe h ALA 11 Ca -0.56 -0.05 0.18 0.00 0.00 0.00 0.00 54.91 54.48 2khe h ALA 11 Cb 1.49 -0.23 -0.16 0.00 0.00 0.00 0.00 17.79 18.88 2khe h ALA 11 CO -0.34 0.18 -0.15 0.93 0.00 0.00 0.00 179.25 179.87 2khe h GLU 12 N 0.78 0.02 -0.00 0.00 4.39 -1.64 0.24 114.58 118.37 2khe h GLU 12 Ca 0.21 -0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.91 2khe h GLU 12 Cb -0.07 -0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.57 2khe h GLU 12 CO -0.04 0.01 -0.00 0.87 -1.16 0.00 0.00 179.01 178.68 2khe h LYS 13 N 0.02 0.00 -0.53 2.33 1.79 -1.70 0.16 116.57 118.64 2khe h LYS 13 Ca 0.44 -0.00 0.11 0.00 -2.18 0.00 0.00 60.65 59.01 2khe h LYS 13 Cb 0.72 -0.00 -0.10 0.00 -1.58 0.00 0.00 32.23 31.26 2khe h LYS 13 CO -0.86 0.45 -0.15 0.93 -1.08 0.00 0.00 179.45 178.74 2khe h GLU 14 N -0.44 -0.02 -0.15 3.15 4.39 -0.57 0.16 114.58 121.09 2khe h GLU 14 Ca 0.00 0.00 -0.14 0.00 0.34 0.00 0.00 59.36 59.56 2khe h GLU 14 Cb 0.45 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.11 2khe h GLU 14 CO 0.00 -0.02 -0.45 1.25 -1.16 0.00 0.00 179.01 178.63 2khe h LEU 15 N -0.02 0.66 -2.19 1.33 6.46 -0.65 -2.88 115.31 118.01 2khe h LEU 15 Ca 0.25 -0.59 0.00 0.00 -0.12 0.00 0.00 57.88 57.42 2khe h LEU 15 Cb 0.41 -0.19 0.00 0.00 -0.73 0.00 0.00 40.66 40.15 2khe h LEU 15 CO -0.56 1.14 0.17 -0.33 -0.62 0.00 0.00 178.44 178.24 2khe h GLU 16 N 0.22 0.00 0.00 1.25 5.08 0.19 0.20 114.58 121.51 2khe h GLU 16 Ca -0.01 0.00 -0.20 0.00 -1.00 0.00 0.00 59.36 58.15 2khe h GLU 16 Cb 1.07 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.29 2khe h GLU 16 CO 0.10 0.00 -1.66 1.17 -1.00 0.00 0.00 179.01 177.62 2khe n LYS 17 N -2.81 0.64 -0.43 2.33 4.81 -0.04 -4.93 118.16 117.73 2khe n LYS 17 Ca -0.02 0.16 -0.29 0.00 -0.87 0.00 0.00 58.31 57.29 2khe n LYS 17 Cb 0.22 -1.74 0.26 0.00 0.02 0.00 0.00 35.03 33.80 2khe n LYS 17 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 2khe n LEU 18 N -2.83 -1.58 -4.65 3.14 4.77 0.68 -4.79 117.00 111.74 2khe n LEU 18 Ca -0.14 -0.38 -0.52 0.00 -0.03 0.00 0.00 56.01 54.95 2khe n LEU 18 Cb 0.89 -1.13 -0.06 0.00 -2.33 0.00 0.00 43.42 40.80 2khe n LEU 18 CO 0.43 -3.66 1.50 -0.67 -1.33 0.00 0.00 177.39 173.67 2khe n ASP 19 N -4.65 2.92 -0.33 -1.43 -0.08 -1.26 -4.71 116.55 107.01 2khe n ASP 19 Ca 0.05 0.90 -0.01 0.00 -1.51 0.00 0.00 54.79 54.21 2khe n ASP 19 Cb 0.56 -1.29 0.03 0.00 2.34 0.00 0.00 41.12 42.76 2khe n ASP 19 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 2khe n ARG 20 N 6.57 -0.21 -0.08 -0.67 5.12 -1.26 0.67 116.66 126.80 2khe n ARG 20 Ca 0.27 1.30 -0.07 0.00 -1.93 0.00 0.00 57.85 57.42 2khe n ARG 20 Cb 0.24 -1.93 -0.01 0.00 -1.16 0.00 0.00 32.46 29.60 2khe n ARG 20 CO 0.00 0.00 0.00 1.49 -1.93 0.00 0.00 177.63 177.19 2khe h GLU 21 N 0.00 -0.01 0.05 5.56 4.81 -2.01 -2.42 114.58 120.56 2khe h GLU 21 Ca 0.28 0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.52 2khe h GLU 21 Cb 0.50 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.87 2khe h GLU 21 CO -0.84 -0.01 -0.07 0.28 -0.73 0.00 0.00 179.01 177.64 2khe h VAL 22 N -0.01 0.82 -0.73 0.32 2.07 -0.11 -2.02 116.25 116.59 2khe h VAL 22 Ca 0.14 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.80 2khe h VAL 22 Cb 0.23 0.82 -0.14 0.00 -1.52 0.00 0.00 31.29 30.68 2khe h VAL 22 CO -0.31 0.00 -0.27 0.00 0.02 0.00 0.00 177.57 177.01 2khe h ALA 23 N 0.79 0.25 -0.74 1.67 0.00 -0.21 0.22 119.26 121.24 2khe h ALA 23 Ca 0.01 0.24 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 2khe h ALA 23 Cb 0.16 0.72 -0.04 0.00 0.00 0.00 0.00 17.79 18.63 2khe h ALA 23 CO -0.04 -0.54 0.41 0.00 0.00 0.00 0.00 179.25 179.08 2khe h ARG 24 N -0.06 1.03 -0.88 0.00 3.08 -1.21 -2.25 114.38 114.08 2khe h ARG 24 Ca 0.31 -0.12 0.06 0.00 0.07 0.00 0.00 59.98 60.31 2khe h ARG 24 Cb 0.56 -0.20 -0.06 0.00 0.08 0.00 0.00 29.97 30.35 2khe h ARG 24 CO -0.77 0.76 0.55 -0.09 -1.07 0.00 0.00 179.97 179.35 2khe h ARG 25 N 1.02 0.98 0.56 0.04 2.43 0.10 -0.92 114.38 118.59 2khe h ARG 25 Ca 0.26 -0.06 -0.03 0.00 -0.81 0.00 0.00 59.98 59.35 2khe h ARG 25 Cb 0.02 -0.22 0.01 0.00 -0.42 0.00 0.00 29.97 29.36 2khe h ARG 25 CO -0.04 0.65 -0.27 0.82 -1.51 0.00 0.00 179.97 179.61 2khe h ILE 26 N 1.01 0.00 -0.95 1.20 2.04 -0.61 -1.59 117.51 118.61 2khe h ILE 26 Ca 0.38 -0.20 0.25 0.00 1.00 0.00 0.00 64.86 66.30 2khe h ILE 26 Cb 0.17 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 36.11 2khe h ILE 26 CO -0.17 0.00 0.47 -0.07 0.00 0.00 0.00 178.15 178.37 2khe h LEU 27 N -0.95 0.42 -0.32 1.44 3.38 -1.33 0.17 115.31 118.11 2khe h LEU 27 Ca -0.08 0.16 -0.02 0.00 0.09 0.00 0.00 57.88 58.04 2khe h LEU 27 Cb 0.58 0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.44 2khe h LEU 27 CO 0.13 -0.03 0.12 -0.09 0.09 0.00 0.00 178.44 178.66 2khe h ARG 28 N 0.40 0.49 -0.48 1.13 2.43 -1.13 0.48 114.38 117.70 2khe h ARG 28 Ca 0.62 -0.10 0.07 0.00 -0.81 0.00 0.00 59.98 59.76 2khe h ARG 28 Cb 1.26 -0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.71 2khe h ARG 28 CO -0.55 0.51 0.32 0.35 -1.51 0.00 0.00 179.97 179.09 2khe h PHE 29 N 0.37 0.37 0.00 2.20 3.57 0.35 0.91 116.94 124.71 2khe h PHE 29 Ca 0.11 0.01 -0.19 0.00 3.53 0.00 0.00 57.97 61.43 2khe h PHE 29 Cb 0.21 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 38.79 2khe h PHE 29 CO -0.00 0.20 -1.36 -0.07 -2.23 0.00 0.00 178.31 174.85 2khe h LEU 30 N 0.37 0.00 -0.18 0.59 3.38 -0.91 -2.18 115.31 116.38 2khe h LEU 30 Ca 0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.18 2khe h LEU 30 Cb 0.36 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.11 2khe h LEU 30 CO -0.05 0.68 -0.38 0.54 0.09 0.00 0.00 178.44 179.32 2khe n ARG 31 N -2.98 0.32 0.00 1.13 1.74 0.16 -2.57 116.66 114.46 2khe n ARG 31 Ca -0.09 -0.18 0.00 0.00 -0.77 0.00 0.00 57.85 56.81 2khe n ARG 31 Cb 0.88 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.82 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 -1.19 0.00 0.00 5.56 -0.58 0.30 -4.48 120.64 120.25 2khe n GLU 32 Ca 0.08 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.82 2khe n GLU 32 Cb 0.34 -0.08 0.00 0.00 -0.57 0.00 0.00 31.44 31.13 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 -2.07 0.00 -0.09 3.49 5.12 -0.84 -0.28 116.66 121.99 2khe n ARG 33 Ca 0.00 0.48 0.25 0.00 -1.93 0.00 0.00 57.85 56.64 2khe n ARG 33 Cb 0.00 -1.39 0.71 0.00 -1.16 0.00 0.00 32.46 30.63 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 0.59 -0.01 1.55 2.07 -1.63 0.80 116.25 119.62 2khe h VAL 34 Ca 0.00 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.52 2khe h VAL 34 Cb 0.00 0.62 -0.00 0.00 -1.52 0.00 0.00 31.29 30.39 2khe h VAL 34 CO 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 177.57 177.59 2khe h ALA 35 N 1.60 0.01 0.00 1.67 0.00 -1.21 -3.13 119.26 118.20 2khe h ALA 35 Ca 0.34 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.07 2khe h ALA 35 Cb 1.41 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.20 2khe h ALA 35 CO -0.00 -0.31 -0.22 0.00 0.00 0.00 0.00 179.25 178.72 2khe h THR 36 N -0.35 0.00 -2.80 0.00 1.03 0.78 -3.44 112.91 108.14 2khe h THR 36 Ca 0.00 -0.59 -0.57 0.00 -0.01 0.00 0.00 66.41 65.24 2khe h THR 36 Cb 0.37 1.45 -0.03 0.00 -1.07 0.00 0.00 68.15 68.87 2khe h THR 36 CO 0.00 0.00 1.15 -0.76 -0.01 0.00 0.00 175.52 175.90 2khe s LEU 37 N -4.76 3.80 0.42 0.00 1.43 0.26 -4.86 118.68 114.98 2khe s LEU 37 Ca 0.08 1.49 0.25 0.00 -1.03 0.00 0.00 54.13 54.92 2khe s LEU 37 Cb 0.11 -3.53 1.28 0.00 0.03 0.00 0.00 46.19 44.08 2khe s LEU 37 CO 0.65 -1.35 1.70 -0.08 0.23 0.00 0.00 176.35 177.50 2khe h GLU 38 N 11.08 0.22 -4.92 1.70 4.81 -1.86 -3.39 114.58 122.22 2khe h GLU 38 Ca -0.33 -0.01 -0.40 0.00 -0.13 0.00 0.00 59.36 58.49 2khe h GLU 38 Cb 1.15 -0.05 -0.26 0.00 0.63 0.00 0.00 28.75 30.22 2khe h GLU 38 CO 1.01 0.15 -0.78 -0.51 -0.73 0.00 0.00 179.01 178.15 2khe s ASP 39 N -4.88 1.25 0.48 1.04 1.01 -1.26 -4.91 116.67 109.40 2khe s ASP 39 Ca -0.08 -0.32 0.27 0.00 0.71 0.00 0.00 52.55 53.14 2khe s ASP 39 Cb 0.27 -0.09 1.14 0.00 1.01 0.00 0.00 42.92 45.25 2khe s ASP 39 CO 0.81 0.04 1.92 1.55 0.21 0.00 0.00 175.17 179.70 2khe h PRO 40 N 5.39 0.00 -0.02 8.23 0.13 -1.88 -2.86 132.00 141.00 2khe h PRO 40 Ca -0.34 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.70 2khe h PRO 40 Cb 1.18 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 2khe h PRO 40 CO 0.46 0.15 -0.41 0.00 -0.23 0.00 0.00 178.00 177.97 2khe h ARG 41 N 0.00 0.04 -0.84 0.86 3.08 -1.96 -3.22 114.38 112.34 2khe h ARG 41 Ca -0.00 -0.02 0.15 0.00 0.07 0.00 0.00 59.98 60.18 2khe h ARG 41 Cb 0.61 -0.00 -0.15 0.00 0.08 0.00 0.00 29.97 30.51 2khe h ARG 41 CO 0.02 0.45 -0.26 0.45 -1.07 0.00 0.00 179.97 179.56 2khe n SER 42 N -4.04 -0.40 -4.36 7.04 2.88 -1.08 -3.98 113.62 109.67 2khe n SER 42 Ca -0.02 1.46 -0.34 0.00 -1.33 0.00 0.00 58.87 58.64 2khe n SER 42 Cb 0.45 -0.40 -0.14 0.00 -0.75 0.00 0.00 64.21 63.37 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 -10.65 2.87 0.00 2.46 1.43 -1.22 -5.04 118.68 108.54 2khe s LEU 43 Ca -0.12 -0.32 0.00 0.00 -1.03 0.00 0.00 54.13 52.65 2khe s LEU 43 Cb 0.21 -1.69 0.00 0.00 0.03 0.00 0.00 46.19 44.74 2khe s LEU 43 CO 0.64 0.09 0.00 0.61 0.23 0.00 0.00 176.35 177.92 2khe n GLY 44 N 4.04 0.80 2.91 -3.19 0.00 -1.26 -4.70 105.19 103.79 2khe n GLY 44 Ca -0.18 -2.18 -0.11 0.00 0.00 0.00 0.00 46.02 43.55 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 -0.92 0.10 0.16 1.61 -1.05 0.19 -4.87 118.70 113.92 2khe s GLU 45 Ca 0.00 -0.19 -0.31 0.00 -0.15 0.00 0.00 54.97 54.32 2khe s GLU 45 Cb 0.00 0.04 -0.08 0.00 -0.44 0.00 0.00 34.13 33.64 2khe s GLU 45 CO 0.00 -0.02 1.33 -1.25 0.95 0.00 0.00 175.26 176.27 2khe s PRO 46 N -0.46 4.37 -0.10 -4.83 0.04 -1.26 -0.43 135.00 132.33 2khe s PRO 46 Ca -0.05 2.04 -0.02 0.00 0.04 0.00 0.00 61.00 63.01 2khe s PRO 46 Cb -0.03 -3.23 -0.03 0.00 0.04 0.00 0.00 34.50 31.26 2khe s PRO 46 CO -0.00 -0.32 2.51 1.28 0.04 0.00 0.00 177.00 180.51 2khe n LEU 47 N 3.20 5.63 -4.49 -3.56 4.77 -0.24 -4.91 117.00 117.39 2khe n LEU 47 Ca 0.08 -2.93 -0.44 0.00 -0.03 0.00 0.00 56.01 52.69 2khe n LEU 47 Cb 0.43 -1.20 -0.07 0.00 -2.33 0.00 0.00 43.42 40.25 2khe n LEU 47 CO 0.58 1.30 1.95 -1.14 -1.33 0.00 0.00 177.39 178.74 2khe n ARG 48 N 1.49 0.94 -3.55 3.23 0.63 -1.26 -4.66 116.66 113.48 2khe n ARG 48 Ca 0.21 0.17 -0.16 0.00 -0.92 0.00 0.00 57.85 57.15 2khe n ARG 48 Cb 0.63 -2.62 -0.06 0.00 0.45 0.00 0.00 32.46 30.86 2khe n ARG 48 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 2khe s GLY 49 N 9.07 -0.51 0.00 5.14 0.00 -1.24 -5.02 107.32 114.76 2khe s GLY 49 Ca 1.10 1.02 0.15 0.00 0.00 0.00 0.00 44.72 47.00 2khe s GLY 49 CO 0.42 0.69 1.37 -1.55 0.00 0.00 0.00 173.10 174.02 2khe n PRO 50 N 0.76 0.38 -0.05 2.90 -0.04 -1.26 -2.76 135.00 134.94 2khe n PRO 50 Ca -0.19 0.06 -0.06 0.00 -0.04 0.00 0.00 63.50 63.27 2khe n PRO 50 Cb 0.58 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.48 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 -1.11 1.51 -4.39 0.54 1.02 -1.26 -5.00 120.64 111.95 2khe n GLU 51 Ca 0.10 0.03 -0.35 0.00 -0.02 0.00 0.00 57.16 56.92 2khe n GLU 51 Cb 0.08 -1.21 -0.10 0.00 -0.02 0.00 0.00 31.44 30.19 2khe n GLU 51 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2khe s LEU 52 N -5.09 3.52 0.00 -4.62 1.02 -1.11 -5.10 118.68 107.31 2khe s LEU 52 Ca -0.09 0.11 0.00 0.00 0.02 0.00 0.00 54.13 54.17 2khe s LEU 52 Cb 0.03 -1.81 0.00 0.00 0.02 0.00 0.00 46.19 44.43 2khe s LEU 52 CO 0.29 0.36 0.00 0.61 0.02 0.00 0.00 176.35 177.63 2khe n GLY 53 N 2.27 0.82 3.08 -3.19 0.00 -1.26 -3.72 105.19 103.18 2khe n GLY 53 Ca -0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.51 2khe n GLY 53 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2khe s ARG 54 N 0.00 1.93 -0.06 1.61 1.81 -1.26 -4.62 118.95 118.36 2khe s ARG 54 Ca 0.00 -1.63 -0.03 0.00 -1.72 0.00 0.00 55.73 52.35 2khe s ARG 54 Cb 0.00 -3.19 0.03 0.00 -0.45 0.00 0.00 34.95 31.34 2khe s ARG 54 CO 0.00 -0.81 0.13 -0.06 -0.68 0.00 0.00 175.30 173.88 2khe s PHE 55 N 1.05 -0.14 0.14 -0.53 0.08 -1.26 -4.84 117.98 112.47 2khe s PHE 55 Ca 0.03 0.42 -0.17 0.00 0.12 0.00 0.00 56.93 57.33 2khe s PHE 55 Cb -0.20 -0.06 -0.07 0.00 -0.57 0.00 0.00 43.02 42.12 2khe s PHE 55 CO -0.05 -0.14 0.58 -0.46 -0.10 0.00 0.00 175.22 175.05 2khe s TRP 56 N 0.89 3.67 -0.20 0.36 -0.11 -1.23 -1.08 118.94 121.23 2khe s TRP 56 Ca -0.07 1.17 0.02 0.00 1.22 0.00 0.00 56.10 58.44 2khe s TRP 56 Cb -0.09 -2.45 0.03 0.00 -1.50 0.00 0.00 33.47 29.47 2khe s TRP 56 CO -0.04 0.46 -0.17 0.21 -4.62 0.00 0.00 176.95 172.79 2khe s LYS 57 N -1.71 2.73 0.30 5.86 2.47 0.43 -2.89 119.74 126.94 2khe s LYS 57 Ca 0.36 -0.97 -0.05 0.00 -1.56 0.00 0.00 55.97 53.75 2khe s LYS 57 Cb -0.17 -2.64 -0.05 0.00 -1.46 0.00 0.00 37.83 33.51 2khe s LYS 57 CO 0.19 -0.32 0.57 0.71 0.16 0.00 0.00 175.35 176.66 2khe s TYR 58 N 1.25 3.48 -0.07 4.03 1.51 0.10 0.57 117.35 128.22 2khe s TYR 58 Ca 0.01 0.65 0.04 0.00 -1.01 0.00 0.00 57.07 56.76 2khe s TYR 58 Cb -0.15 -2.12 0.00 0.00 -0.11 0.00 0.00 41.96 39.59 2khe s TYR 58 CO -0.11 0.15 -0.18 -0.98 -1.11 0.00 0.00 175.55 173.33 2khe s ARG 59 N -3.61 2.19 -0.54 -0.62 3.03 -1.26 -1.79 118.95 116.35 2khe s ARG 59 Ca 0.44 -0.64 0.04 0.00 2.03 0.00 0.00 55.73 57.60 2khe s ARG 59 Cb -0.11 -1.76 0.16 0.00 -1.03 0.00 0.00 34.95 32.21 2khe s ARG 59 CO 0.30 0.15 0.38 0.08 -1.13 0.00 0.00 175.30 175.08 2khe s VAL 60 N 0.35 1.66 0.00 4.99 1.01 -0.13 -4.99 120.40 123.28 2khe s VAL 60 Ca -0.12 -3.29 0.00 0.00 0.00 0.00 0.00 61.98 58.57 2khe s VAL 60 Cb -0.15 -2.12 0.00 0.00 0.00 0.00 0.00 36.38 34.11 2khe s VAL 60 CO 0.05 -1.05 0.00 0.61 0.00 0.00 0.00 175.10 174.71 2khe n GLY 61 N 2.67 0.84 1.42 4.51 0.00 -1.26 -1.78 105.19 111.60 2khe n GLY 61 Ca 0.20 0.56 0.02 0.00 0.00 0.00 0.00 46.02 46.81 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 2.66 1.59 -3.92 1.61 8.00 -1.26 -5.06 116.55 120.18 2khe n ASP 62 Ca 0.00 -2.73 -0.13 0.00 0.71 0.00 0.00 54.79 52.64 2khe n ASP 62 Cb 0.00 -0.40 -0.14 0.00 -0.02 0.00 0.00 41.12 40.57 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 -1.75 0.22 -0.11 1.24 1.51 -0.73 -2.09 117.35 115.63 2khe s TYR 63 Ca 0.36 -0.10 -0.02 0.00 -1.01 0.00 0.00 57.07 56.29 2khe s TYR 63 Cb 0.38 -0.14 -0.03 0.00 -0.11 0.00 0.00 41.96 42.06 2khe s TYR 63 CO -0.11 -0.02 -0.02 1.03 -1.11 0.00 0.00 175.55 175.32 2khe s ARG 64 N -0.24 3.24 -0.11 -0.62 1.81 0.19 -0.96 118.95 122.26 2khe s ARG 64 Ca -0.01 -0.47 0.01 0.00 -1.72 0.00 0.00 55.73 53.54 2khe s ARG 64 Cb -0.02 -2.82 0.02 0.00 -0.45 0.00 0.00 34.95 31.67 2khe s ARG 64 CO -0.00 0.51 -0.13 -0.51 -0.68 0.00 0.00 175.30 174.49 2khe s LEU 65 N -0.36 1.58 -0.37 2.53 1.43 -0.74 -2.16 118.68 120.59 2khe s LEU 65 Ca 0.06 -0.40 -0.10 0.00 -1.03 0.00 0.00 54.13 52.66 2khe s LEU 65 Cb -0.12 -1.02 0.03 0.00 0.03 0.00 0.00 46.19 45.10 2khe s LEU 65 CO 0.02 -0.03 0.19 -0.63 0.23 0.00 0.00 176.35 176.13 2khe s ILE 66 N 1.23 4.46 0.41 -0.59 1.09 -0.83 -0.72 121.20 126.25 2khe s ILE 66 Ca -0.02 -0.91 0.07 0.00 -1.10 0.00 0.00 60.65 58.69 2khe s ILE 66 Cb -0.14 -3.50 -0.06 0.00 -1.06 0.00 0.00 42.46 37.70 2khe s ILE 66 CO -0.05 -0.23 0.15 0.00 -0.10 0.00 0.00 174.94 174.71 2khe s HIS 68 N -2.62 2.60 -0.09 0.00 2.46 0.17 -3.57 115.29 114.24 2khe s HIS 68 Ca 0.40 -1.98 -0.30 0.00 0.47 0.00 0.00 55.06 53.66 2khe s HIS 68 Cb 0.05 -1.80 -0.03 0.00 -0.13 0.00 0.00 32.58 30.67 2khe s HIS 68 CO 0.22 -0.82 1.27 0.42 -2.47 0.00 0.00 174.74 173.36 2khe s ILE 69 N 1.32 4.16 -0.74 0.89 1.01 -1.26 -1.95 121.20 124.63 2khe s ILE 69 Ca -0.03 1.46 -0.07 0.00 0.00 0.00 0.00 60.65 62.01 2khe s ILE 69 Cb -0.19 -3.94 0.19 0.00 0.01 0.00 0.00 42.46 38.53 2khe s ILE 69 CO -0.08 -0.05 0.61 -1.10 0.00 0.00 0.00 174.94 174.32 2khe s GLN 70 N 2.77 3.07 0.30 2.79 -0.21 0.59 -4.92 119.66 124.04 2khe s GLN 70 Ca 0.57 -2.60 0.06 0.00 0.02 0.00 0.00 55.36 53.42 2khe s GLN 70 Cb -0.25 -4.04 0.78 0.00 1.00 0.00 0.00 33.01 30.50 2khe s GLN 70 CO 0.20 -1.23 1.73 -0.44 -2.12 0.00 0.00 175.29 173.44 2khe h ASP 71 N 7.20 0.60 -0.88 5.90 5.19 -1.94 0.94 116.42 133.44 2khe h ASP 71 Ca 0.05 0.13 0.13 0.00 -0.62 0.00 0.00 57.03 56.72 2khe h ASP 71 Cb 0.97 0.04 -0.14 0.00 0.18 0.00 0.00 39.33 40.38 2khe h ASP 71 CO 0.74 0.13 -0.37 -1.14 -3.12 0.00 0.00 179.24 175.49 2khe n ARG 72 N -4.90 -0.23 -0.58 3.56 3.00 -1.26 -1.62 116.66 114.64 2khe n ARG 72 Ca 0.24 1.35 0.06 0.00 -0.00 0.00 0.00 57.85 59.50 2khe n ARG 72 Cb 0.65 -2.00 0.14 0.00 0.00 0.00 0.00 32.46 31.25 2khe n ARG 72 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 2khe n GLU 73 N -5.27 1.08 -4.27 -0.14 1.02 -0.70 -4.99 120.64 107.37 2khe n GLU 73 Ca 0.08 -2.65 -0.34 0.00 -0.02 0.00 0.00 57.16 54.23 2khe n GLU 73 Cb 0.33 -1.21 -0.08 0.00 -0.02 0.00 0.00 31.44 30.47 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 -0.84 -2.12 -3.27 0.62 0.00 0.32 -4.71 120.51 110.51 2khe n ALA 74 Ca 0.14 -0.45 -0.32 0.00 0.00 0.00 0.00 53.44 52.80 2khe n ALA 74 Cb 0.75 -1.13 -0.16 0.00 0.00 0.00 0.00 19.45 18.90 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 -4.22 2.31 -0.36 0.00 2.01 -0.75 -2.37 115.64 112.26 2khe s THR 75 Ca 0.09 -0.92 -0.13 0.00 0.31 0.00 0.00 61.69 61.04 2khe s THR 75 Cb -0.05 -1.92 -0.01 0.00 0.01 0.00 0.00 72.50 70.54 2khe s THR 75 CO 0.99 0.55 0.24 -0.69 -0.69 0.00 0.00 174.62 175.03 2khe s VAL 76 N 0.44 5.17 -0.23 3.82 1.01 -0.22 -0.30 120.40 130.08 2khe s VAL 76 Ca -0.15 -0.38 -0.07 0.00 0.00 0.00 0.00 61.98 61.39 2khe s VAL 76 Cb -0.17 -3.72 -0.03 0.00 0.00 0.00 0.00 36.38 32.46 2khe s VAL 76 CO 0.06 -0.08 0.06 -0.22 0.00 0.00 0.00 175.10 174.92 2khe s LEU 77 N 1.69 3.46 -0.12 3.92 2.96 -0.82 -0.41 118.68 129.36 2khe s LEU 77 Ca 0.05 -0.17 -0.29 0.00 -0.22 0.00 0.00 54.13 53.51 2khe s LEU 77 Cb -0.18 -1.91 -0.04 0.00 0.50 0.00 0.00 46.19 44.56 2khe s LEU 77 CO 0.10 0.01 1.59 -0.69 -1.32 0.00 0.00 176.35 176.04 2khe s VAL 78 N 1.34 3.71 -0.12 1.68 1.01 0.65 0.45 120.40 129.12 2khe s VAL 78 Ca 0.05 0.84 -0.07 0.00 0.00 0.00 0.00 61.98 62.80 2khe s VAL 78 Cb -0.15 -3.60 -0.05 0.00 0.00 0.00 0.00 36.38 32.58 2khe s VAL 78 CO 0.03 -0.14 0.09 -0.07 0.00 0.00 0.00 175.10 175.00 2khe h LEU 79 N 10.69 0.00 -8.64 3.92 3.38 0.14 0.61 115.31 125.40 2khe h LEU 79 Ca -0.36 -0.17 -0.28 0.00 0.09 0.00 0.00 57.88 57.16 2khe h LEU 79 Cb 1.16 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.76 2khe h LEU 79 CO 0.97 0.67 -0.66 -0.13 0.09 0.00 0.00 178.44 179.38 2khe s ARG 80 N -1.82 1.10 -0.19 1.13 1.81 -0.61 -3.78 118.95 116.59 2khe s ARG 80 Ca -0.07 -1.53 -0.06 0.00 -1.72 0.00 0.00 55.73 52.36 2khe s ARG 80 Cb 0.00 -0.25 0.09 0.00 -0.45 0.00 0.00 34.95 34.35 2khe s ARG 80 CO 0.17 -0.13 0.38 0.08 -0.68 0.00 0.00 175.30 175.12 2khe s VAL 81 N -3.67 -0.60 0.12 3.52 1.01 -1.26 -1.96 120.40 117.56 2khe s VAL 81 Ca 0.24 0.14 -0.24 0.00 0.00 0.00 0.00 61.98 62.12 2khe s VAL 81 Cb 0.06 -0.66 0.07 0.00 0.00 0.00 0.00 36.38 35.85 2khe s VAL 81 CO 0.04 0.04 0.59 -0.83 0.00 0.00 0.00 175.10 174.93 2khe s GLY 82 N 2.56 -0.57 0.50 4.51 0.00 -0.92 -4.54 107.32 108.87 2khe s GLY 82 Ca 0.02 0.58 -0.23 0.00 0.00 0.00 0.00 44.72 45.09 2khe s GLY 82 CO -0.13 0.25 1.28 -1.58 0.00 0.00 0.00 173.10 172.93 2khe s HIS 83 N -3.26 2.55 0.00 1.90 5.65 -1.26 -0.64 115.29 120.23 2khe s HIS 83 Ca -0.01 1.43 0.00 0.00 0.25 0.00 0.00 55.06 56.73 2khe s HIS 83 Cb -0.01 -3.64 0.00 0.00 -1.18 0.00 0.00 32.58 27.76 2khe s HIS 83 CO -0.08 -2.32 0.79 0.00 -0.65 0.00 0.00 174.74 172.47 2khe n ALA 84 N -0.71 0.00 -0.39 1.58 0.00 -0.89 -0.70 120.51 119.40 2khe n ALA 84 Ca 0.09 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.45 2khe n ALA 84 Cb 0.46 0.39 -0.05 0.00 0.00 0.00 0.00 19.45 20.25 2khe n ALA 84 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2khe n ARG 85 N -2.75 -0.35 0.00 0.00 5.12 -1.26 -1.88 116.66 115.54 2khe n ARG 85 Ca 0.00 1.44 0.00 0.00 -1.93 0.00 0.00 57.85 57.36 2khe n ARG 85 Cb 0.00 -2.12 0.00 0.00 -1.16 0.00 0.00 32.46 29.18 2khe n ARG 85 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 2khe n ASP 86 N -5.26 0.00 -4.62 0.55 8.00 0.12 -4.56 116.55 110.78 2khe n ASP 86 Ca 0.05 0.96 -0.49 0.00 0.71 0.00 0.00 54.79 56.02 2khe n ASP 86 Cb 0.29 -0.46 -0.05 0.00 -0.02 0.00 0.00 41.12 40.88 2khe n ASP 86 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 2khe n VAL 87 N -2.35 0.25 -1.02 2.53 0.31 -0.08 -4.85 118.33 113.12 2khe n VAL 87 Ca 0.00 -0.06 -0.34 0.00 -0.01 0.00 0.00 64.34 63.93 2khe n VAL 87 Cb 0.00 -1.12 0.02 0.00 -0.91 0.00 0.00 33.84 31.83 2khe n VAL 87 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2khe n TYR 88 N 2.57 -3.73 -0.71 3.52 4.19 -1.26 -4.83 117.16 116.90 2khe n TYR 88 Ca 0.17 0.18 0.00 0.00 3.31 0.00 0.00 57.90 61.56 2khe n TYR 88 Cb 0.24 -1.42 0.00 0.00 0.49 0.00 0.00 39.34 38.66 2khe n TYR 88 CO 0.00 0.00 0.00 0.54 0.91 0.00 0.00 176.86 178.31