#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 -1.60 3.85 3.17 0.00 -1.26 -5.08 105.19 104.27 2khe n GLY 2 Ca 0.00 -1.44 -0.24 0.00 0.00 0.00 0.00 46.02 44.34 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 0.00 2.19 0.13 1.61 1.51 -1.26 -5.04 117.35 116.49 2khe s TYR 3 Ca 0.00 -0.68 0.02 0.00 -1.01 0.00 0.00 57.07 55.40 2khe s TYR 3 Cb 0.00 -2.00 -0.04 0.00 -0.11 0.00 0.00 41.96 39.81 2khe s TYR 3 CO 0.00 -0.21 0.27 0.50 -1.11 0.00 0.00 175.55 175.00 2khe s ARG 4 N -4.14 3.43 -0.30 -0.62 3.52 -1.09 -4.96 118.95 114.79 2khe s ARG 4 Ca 0.40 -0.57 -0.02 0.00 -0.13 0.00 0.00 55.73 55.41 2khe s ARG 4 Cb -0.01 -2.98 0.05 0.00 -1.56 0.00 0.00 34.95 30.45 2khe s ARG 4 CO 0.23 0.54 0.00 0.42 -0.81 0.00 0.00 175.30 175.69 2khe s ILE 5 N -1.70 3.04 0.28 4.11 -1.09 -1.26 -1.70 121.20 122.87 2khe s ILE 5 Ca 0.35 -1.35 0.10 0.00 -2.23 0.00 0.00 60.65 57.51 2khe s ILE 5 Cb -0.11 -2.74 -0.05 0.00 -1.58 0.00 0.00 42.46 37.98 2khe s ILE 5 CO 0.28 -0.10 -0.15 -1.61 -1.23 0.00 0.00 174.94 172.14 2khe s GLU 6 N 1.27 1.61 -0.03 2.79 2.02 0.93 -5.01 118.70 122.28 2khe s GLU 6 Ca -0.05 -1.77 0.01 0.00 0.02 0.00 0.00 54.97 53.18 2khe s GLU 6 Cb -0.20 -1.53 0.03 0.00 0.10 0.00 0.00 34.13 32.53 2khe s GLU 6 CO -0.01 0.22 -0.01 -0.06 0.02 0.00 0.00 175.26 175.42 2khe s PHE 7 N -2.70 0.41 0.99 1.61 0.40 -1.26 -1.32 117.98 116.10 2khe s PHE 7 Ca 0.29 -0.05 -0.11 0.00 -0.60 0.00 0.00 56.93 56.46 2khe s PHE 7 Cb -0.01 -0.46 0.18 0.00 0.51 0.00 0.00 43.02 43.24 2khe s PHE 7 CO 0.13 -0.14 1.10 -0.25 0.70 0.00 0.00 175.22 176.76 2khe n ASP 8 N 4.11 -0.23 0.07 1.36 8.00 -0.58 -4.79 116.55 124.48 2khe n ASP 8 Ca -0.26 0.27 0.09 0.00 0.71 0.00 0.00 54.79 55.60 2khe n ASP 8 Cb 0.50 -1.42 0.40 0.00 -0.02 0.00 0.00 41.12 40.59 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 -4.38 0.10 -0.12 -0.24 -0.04 -1.26 -2.34 135.00 126.72 2khe n PRO 9 Ca 0.10 0.34 -0.25 0.00 -0.04 0.00 0.00 63.50 63.64 2khe n PRO 9 Cb 0.53 -1.69 -0.11 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 -1.87 0.60 -0.05 0.54 1.74 -1.26 -4.43 116.66 111.92 2khe n ARG 10 Ca 0.03 0.35 -0.09 0.00 -0.77 0.00 0.00 57.85 57.37 2khe n ARG 10 Cb 0.20 -1.59 -0.02 0.00 -1.02 0.00 0.00 32.46 30.02 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 -0.65 0.26 -0.98 7.54 0.00 -1.70 -2.29 119.26 121.43 2khe h ALA 11 Ca -0.56 0.01 0.30 0.00 0.00 0.00 0.00 54.91 54.66 2khe h ALA 11 Cb 1.58 -0.03 -0.18 0.00 0.00 0.00 0.00 17.79 19.16 2khe h ALA 11 CO -0.29 -0.30 0.13 0.39 0.00 0.00 0.00 179.25 179.18 2khe n GLU 12 N -5.00 -0.07 -0.01 0.00 1.02 -0.99 0.74 120.64 116.33 2khe n GLU 12 Ca -0.02 1.45 -0.18 0.00 -0.02 0.00 0.00 57.16 58.39 2khe n GLU 12 Cb 0.06 -2.36 -0.09 0.00 -0.02 0.00 0.00 31.44 29.03 2khe n GLU 12 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 2khe h LYS 13 N 0.00 0.64 -0.75 3.49 1.79 -1.68 -2.44 116.57 117.62 2khe h LYS 13 Ca 0.65 -0.58 0.09 0.00 -2.18 0.00 0.00 60.65 58.63 2khe h LYS 13 Cb 1.43 0.14 -0.05 0.00 -1.58 0.00 0.00 32.23 32.17 2khe h LYS 13 CO -0.89 1.19 0.49 0.93 -1.08 0.00 0.00 179.45 180.09 2khe h GLU 14 N 0.29 0.68 0.06 3.15 5.08 0.87 -2.22 114.58 122.49 2khe h GLU 14 Ca -0.07 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.25 2khe h GLU 14 Cb 1.38 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 30.47 2khe h GLU 14 CO 0.15 0.45 -0.03 1.25 -1.00 0.00 0.00 179.01 179.83 2khe h LEU 15 N 0.70 -0.07 -1.23 1.33 5.85 -0.66 -3.24 115.31 118.00 2khe h LEU 15 Ca 0.34 -0.56 0.33 0.00 0.84 0.00 0.00 57.88 58.83 2khe h LEU 15 Cb 0.39 0.02 -0.12 0.00 0.37 0.00 0.00 40.66 41.32 2khe h LEU 15 CO -0.12 0.61 0.68 -0.33 -0.34 0.00 0.00 178.44 178.94 2khe h GLU 16 N -0.85 0.29 -0.70 1.25 5.08 -1.14 0.58 114.58 119.09 2khe h GLU 16 Ca -0.01 -0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.29 2khe h GLU 16 Cb 0.63 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.78 2khe h GLU 16 CO 0.01 0.19 0.26 0.87 -1.00 0.00 0.00 179.01 179.35 2khe h LYS 17 N 0.30 1.05 -6.84 2.33 1.57 -1.46 -3.44 116.57 110.08 2khe h LYS 17 Ca 0.71 -0.20 -0.35 0.00 -1.87 0.00 0.00 60.65 58.93 2khe h LYS 17 Cb 1.84 -0.17 0.21 0.00 0.08 0.00 0.00 32.23 34.19 2khe h LYS 17 CO -0.45 0.88 -0.17 1.28 -0.57 0.00 0.00 179.45 180.42 2khe n LEU 18 N -4.36 -0.59 -4.76 2.94 4.77 0.20 -4.96 117.00 110.25 2khe n LEU 18 Ca 0.05 -0.75 -0.32 0.00 -0.03 0.00 0.00 56.01 54.97 2khe n LEU 18 Cb 0.19 -1.00 0.08 0.00 -2.33 0.00 0.00 43.42 40.36 2khe n LEU 18 CO 0.40 -4.34 0.72 -0.62 -1.33 0.00 0.00 177.39 172.23 2khe s ASP 19 N -2.87 4.62 0.10 -1.43 -1.08 -1.26 -4.86 116.67 109.89 2khe s ASP 19 Ca 0.63 1.96 -0.19 0.00 -0.52 0.00 0.00 52.55 54.44 2khe s ASP 19 Cb -0.13 -2.54 -0.07 0.00 -1.46 0.00 0.00 42.92 38.73 2khe s ASP 19 CO 0.55 -1.96 1.63 0.03 0.52 0.00 0.00 175.17 175.94 2khe h ARG 20 N -0.64 0.39 -0.61 4.34 -0.00 -1.92 -1.71 114.38 114.23 2khe h ARG 20 Ca -0.45 -0.08 0.01 0.00 -0.50 0.00 0.00 59.98 58.96 2khe h ARG 20 Cb 1.24 -0.06 -0.03 0.00 0.00 0.00 0.00 29.97 31.12 2khe h ARG 20 CO 0.52 0.44 0.40 0.93 0.00 0.00 0.00 179.97 182.26 2khe h GLU 21 N 0.26 0.79 0.68 0.04 5.08 -1.99 -1.43 114.58 118.00 2khe h GLU 21 Ca 0.08 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.36 2khe h GLU 21 Cb 0.20 -0.18 0.01 0.00 0.50 0.00 0.00 28.75 29.28 2khe h GLU 21 CO -0.01 0.52 -0.32 0.28 -1.00 0.00 0.00 179.01 178.48 2khe h VAL 22 N 0.81 0.34 -0.40 3.13 2.07 -1.91 0.53 116.25 120.82 2khe h VAL 22 Ca 0.23 -0.01 0.08 0.00 0.82 0.00 0.00 66.70 67.82 2khe h VAL 22 Cb -0.07 0.34 -0.08 0.00 -1.52 0.00 0.00 31.29 29.96 2khe h VAL 22 CO -0.06 0.00 -0.11 0.00 0.02 0.00 0.00 177.57 177.42 2khe h ALA 23 N -0.58 0.25 -0.19 1.67 0.00 -1.20 0.78 119.26 119.98 2khe h ALA 23 Ca -0.09 0.16 0.01 0.00 0.00 0.00 0.00 54.91 54.98 2khe h ALA 23 Cb 0.70 0.33 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 2khe h ALA 23 CO 0.15 -0.47 0.10 0.00 0.00 0.00 0.00 179.25 179.04 2khe h ARG 24 N -0.02 0.20 -0.87 0.00 3.08 -1.17 -1.16 114.38 114.45 2khe h ARG 24 Ca 0.20 -0.01 0.06 0.00 0.07 0.00 0.00 59.98 60.29 2khe h ARG 24 Cb 0.32 -0.05 -0.06 0.00 0.08 0.00 0.00 29.97 30.26 2khe h ARG 24 CO -0.43 0.14 0.55 -0.09 -1.07 0.00 0.00 179.97 179.07 2khe h ARG 25 N 0.21 0.98 0.76 0.04 2.43 -0.12 -0.23 114.38 118.46 2khe h ARG 25 Ca 0.08 -0.06 -0.04 0.00 -0.81 0.00 0.00 59.98 59.15 2khe h ARG 25 Cb 0.01 -0.22 0.01 0.00 -0.42 0.00 0.00 29.97 29.35 2khe h ARG 25 CO -0.05 0.65 -0.37 0.82 -1.51 0.00 0.00 179.97 179.51 2khe h ILE 26 N 1.01 0.00 -0.71 1.20 2.04 -0.43 -0.80 117.51 119.81 2khe h ILE 26 Ca 0.37 -0.15 0.14 0.00 1.00 0.00 0.00 64.86 66.23 2khe h ILE 26 Cb 0.14 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.12 2khe h ILE 26 CO -0.16 0.00 0.21 -0.07 0.00 0.00 0.00 178.15 178.12 2khe h LEU 27 N -1.17 0.10 -0.42 1.44 3.38 -1.11 -0.64 115.31 116.90 2khe h LEU 27 Ca -0.10 0.13 0.01 0.00 0.09 0.00 0.00 57.88 58.00 2khe h LEU 27 Cb 0.78 0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.66 2khe h LEU 27 CO 0.17 0.02 0.27 -0.09 0.09 0.00 0.00 178.44 178.90 2khe h ARG 28 N 0.32 0.53 -0.72 1.13 2.43 -1.00 0.65 114.38 117.72 2khe h ARG 28 Ca 0.39 -0.03 0.10 0.00 -0.81 0.00 0.00 59.98 59.63 2khe h ARG 28 Cb 0.63 -0.12 -0.05 0.00 -0.42 0.00 0.00 29.97 30.01 2khe h ARG 28 CO -0.45 0.35 0.47 0.35 -1.51 0.00 0.00 179.97 179.18 2khe h PHE 29 N 0.54 0.64 0.00 2.20 3.57 0.38 1.07 116.94 125.34 2khe h PHE 29 Ca 0.16 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.64 2khe h PHE 29 Cb -0.04 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 38.48 2khe h PHE 29 CO -0.05 0.30 -1.00 -0.07 -2.23 0.00 0.00 178.31 175.25 2khe h LEU 30 N 0.60 0.00 -0.23 0.59 3.38 -0.66 -2.38 115.31 116.62 2khe h LEU 30 Ca 0.33 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.30 2khe h LEU 30 Cb 0.49 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.24 2khe h LEU 30 CO -0.11 0.12 -0.56 0.54 0.09 0.00 0.00 178.44 178.52 2khe n ARG 31 N -2.76 0.33 0.00 1.13 1.74 0.22 -3.09 116.66 114.24 2khe n ARG 31 Ca -0.01 -0.23 0.00 0.00 -0.77 0.00 0.00 57.85 56.84 2khe n ARG 31 Cb 0.61 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.55 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 -1.14 0.00 0.00 5.56 -0.58 0.35 -4.48 120.64 120.36 2khe n GLU 32 Ca 0.07 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.81 2khe n GLU 32 Cb 0.35 -0.03 0.00 0.00 -0.57 0.00 0.00 31.44 31.19 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 -1.86 0.00 0.10 3.49 5.12 -0.92 0.05 116.66 122.64 2khe n ARG 33 Ca 0.00 0.59 0.18 0.00 -1.93 0.00 0.00 57.85 56.69 2khe n ARG 33 Cb 0.00 -1.38 0.72 0.00 -1.16 0.00 0.00 32.46 30.65 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 -0.20 1.55 2.07 -1.68 0.44 116.25 119.09 2khe h VAL 34 Ca 0.00 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.49 2khe h VAL 34 Cb 0.00 0.79 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 2khe h VAL 34 CO 0.00 0.00 0.01 0.00 0.02 0.00 0.00 177.57 177.60 2khe h ALA 35 N 1.76 0.27 0.00 1.67 0.00 -1.32 -3.09 119.26 118.55 2khe h ALA 35 Ca 0.17 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 2khe h ALA 35 Cb 0.75 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 2khe h ALA 35 CO -0.00 -0.03 -0.44 0.00 0.00 0.00 0.00 179.25 178.78 2khe h THR 36 N 0.12 0.03 -2.28 0.00 1.03 0.74 -3.42 112.91 109.13 2khe h THR 36 Ca 0.06 -1.04 -0.58 0.00 -0.01 0.00 0.00 66.41 64.84 2khe h THR 36 Cb 0.37 1.80 -0.01 0.00 -1.07 0.00 0.00 68.15 69.24 2khe h THR 36 CO 0.01 0.01 1.38 -0.76 -0.01 0.00 0.00 175.52 176.15 2khe s LEU 37 N -5.86 3.58 0.53 0.00 1.43 0.14 -4.81 118.68 113.70 2khe s LEU 37 Ca 0.04 1.78 0.44 0.00 -1.03 0.00 0.00 54.13 55.36 2khe s LEU 37 Cb 0.07 -3.52 1.65 0.00 0.03 0.00 0.00 46.19 44.42 2khe s LEU 37 CO 0.72 -1.75 1.63 -0.33 0.23 0.00 0.00 176.35 176.85 2khe h GLU 38 N 13.70 0.01 -4.30 1.70 4.39 -1.87 -3.38 114.58 124.84 2khe h GLU 38 Ca -0.39 -0.00 -0.31 0.00 0.34 0.00 0.00 59.36 58.99 2khe h GLU 38 Cb 1.21 -0.00 -0.28 0.00 -0.10 0.00 0.00 28.75 29.58 2khe h GLU 38 CO 0.98 0.01 -0.75 0.16 -1.16 0.00 0.00 179.01 178.25 2khe s ASP 39 N -4.23 0.60 0.44 1.42 1.47 -1.26 -4.94 116.67 110.17 2khe s ASP 39 Ca -0.05 -0.14 0.30 0.00 1.18 0.00 0.00 52.55 53.84 2khe s ASP 39 Cb 0.27 -0.05 1.24 0.00 -0.34 0.00 0.00 42.92 44.04 2khe s ASP 39 CO 0.87 0.03 1.88 1.55 0.68 0.00 0.00 175.17 180.18 2khe h PRO 40 N 5.86 0.00 -1.25 2.11 0.13 -1.86 -3.05 132.00 133.95 2khe h PRO 40 Ca -0.28 0.00 -0.43 0.00 -0.87 0.00 0.00 66.00 64.41 2khe h PRO 40 Cb 1.19 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.13 2khe h PRO 40 CO 0.49 0.00 0.56 0.54 -0.23 0.00 0.00 178.00 179.36 2khe n ARG 41 N -2.74 2.06 -0.12 0.86 1.74 -1.26 -4.29 116.66 112.91 2khe n ARG 41 Ca 0.01 -2.17 -0.23 0.00 -0.77 0.00 0.00 57.85 54.70 2khe n ARG 41 Cb 0.27 -1.85 -0.08 0.00 -1.02 0.00 0.00 32.46 29.78 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 -0.25 1.87 -4.82 0.55 2.88 -1.15 -4.98 113.62 107.72 2khe n SER 42 Ca 0.42 0.32 -0.36 0.00 -1.33 0.00 0.00 58.87 57.92 2khe n SER 42 Cb 0.78 -0.76 -0.07 0.00 -0.75 0.00 0.00 64.21 63.41 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 -7.55 4.22 0.00 2.46 1.43 -1.26 -5.00 118.68 112.98 2khe s LEU 43 Ca -0.34 0.38 0.00 0.00 -1.03 0.00 0.00 54.13 53.13 2khe s LEU 43 Cb 0.11 -2.03 0.00 0.00 0.03 0.00 0.00 46.19 44.30 2khe s LEU 43 CO 0.45 0.37 0.00 0.61 0.23 0.00 0.00 176.35 178.01 2khe n GLY 44 N 2.25 -2.46 3.27 -3.19 0.00 -1.26 -4.77 105.19 99.03 2khe n GLY 44 Ca -0.19 -2.18 -0.30 0.00 0.00 0.00 0.00 46.02 43.35 2khe n GLY 44 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2khe s GLU 45 N -0.85 2.00 0.72 1.61 2.12 0.89 -4.97 118.70 120.22 2khe s GLU 45 Ca 0.00 -0.86 -0.13 0.00 0.36 0.00 0.00 54.97 54.34 2khe s GLU 45 Cb 0.00 -1.91 0.03 0.00 0.26 0.00 0.00 34.13 32.51 2khe s GLU 45 CO 0.00 0.50 1.10 -1.25 -0.54 0.00 0.00 175.26 175.08 2khe s PRO 46 N -0.52 2.52 0.26 4.30 0.04 -1.26 -1.40 135.00 138.93 2khe s PRO 46 Ca 0.08 1.28 -0.10 0.00 0.04 0.00 0.00 61.00 62.31 2khe s PRO 46 Cb -0.10 -1.92 -0.07 0.00 0.04 0.00 0.00 34.50 32.45 2khe s PRO 46 CO -0.01 -1.45 0.58 -1.17 0.04 0.00 0.00 177.00 175.00 2khe s LEU 47 N -5.39 4.13 -0.17 -3.56 2.96 -1.10 -4.82 118.68 110.72 2khe s LEU 47 Ca 0.64 0.96 -0.04 0.00 -0.22 0.00 0.00 54.13 55.47 2khe s LEU 47 Cb -0.19 -3.74 0.06 0.00 0.50 0.00 0.00 46.19 42.82 2khe s LEU 47 CO 0.49 -0.12 0.07 -0.60 -1.32 0.00 0.00 176.35 174.87 2khe s ARG 48 N -2.96 0.22 -0.26 1.98 3.52 -1.26 -4.90 118.95 115.28 2khe s ARG 48 Ca 0.48 -0.14 -0.28 0.00 -0.13 0.00 0.00 55.73 55.66 2khe s ARG 48 Cb -0.11 -1.82 0.17 0.00 -1.56 0.00 0.00 34.95 31.63 2khe s ARG 48 CO 0.22 -0.64 1.27 0.20 -0.81 0.00 0.00 175.30 175.54 2khe s GLY 49 N 2.07 0.06 0.04 8.12 0.00 -1.26 -5.05 107.32 111.29 2khe s GLY 49 Ca 0.01 2.84 -0.20 0.00 0.00 0.00 0.00 44.72 47.37 2khe s GLY 49 CO -0.08 1.40 1.34 -0.56 0.00 0.00 0.00 173.10 175.20 2khe h PRO 50 N 2.69 0.34 -1.53 2.90 0.13 -2.00 -3.22 132.00 131.31 2khe h PRO 50 Ca -0.18 -0.18 -0.55 0.00 -0.87 0.00 0.00 66.00 64.22 2khe h PRO 50 Cb 1.18 0.01 -0.22 0.00 0.13 0.00 0.00 31.00 32.10 2khe h PRO 50 CO 0.22 0.73 0.68 -1.91 -0.23 0.00 0.00 178.00 177.48 2khe n GLU 51 N -4.57 2.38 -3.69 0.86 0.00 -1.26 -4.84 120.64 109.52 2khe n GLU 51 Ca -0.06 -2.63 -0.11 0.00 0.00 0.00 0.00 57.16 54.36 2khe n GLU 51 Cb 0.36 -2.06 -0.11 0.00 0.00 0.00 0.00 31.44 29.63 2khe n GLU 51 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 2khe s LEU 52 N -2.95 -0.14 0.00 4.31 1.43 -1.22 -5.16 118.68 114.94 2khe s LEU 52 Ca 0.51 0.79 0.00 0.00 -1.03 0.00 0.00 54.13 54.40 2khe s LEU 52 Cb 0.39 1.12 0.00 0.00 0.03 0.00 0.00 46.19 47.73 2khe s LEU 52 CO -0.12 -0.20 0.00 0.61 0.23 0.00 0.00 176.35 176.86 2khe n GLY 53 N 4.68 -2.59 3.49 -3.19 0.00 -1.26 -4.67 105.19 101.65 2khe n GLY 53 Ca -0.18 -1.34 -0.43 0.00 0.00 0.00 0.00 46.02 44.07 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 -0.57 3.55 -0.13 1.61 3.52 -1.26 -4.93 118.95 120.75 2khe s ARG 54 Ca 0.00 -1.44 0.02 0.00 -0.13 0.00 0.00 55.73 54.18 2khe s ARG 54 Cb 0.00 -5.01 0.01 0.00 -1.56 0.00 0.00 34.95 28.39 2khe s ARG 54 CO 0.00 -1.94 -0.20 -0.06 -0.81 0.00 0.00 175.30 172.29 2khe s PHE 55 N 3.64 2.45 0.15 5.12 0.08 -1.26 -4.53 117.98 123.63 2khe s PHE 55 Ca 0.37 -1.19 -0.10 0.00 0.12 0.00 0.00 56.93 56.13 2khe s PHE 55 Cb -0.04 -1.69 -0.06 0.00 -0.57 0.00 0.00 43.02 40.66 2khe s PHE 55 CO -0.08 -0.55 0.47 -0.46 -0.10 0.00 0.00 175.22 174.51 2khe s TRP 56 N 0.80 3.53 -0.12 0.36 -0.11 -1.08 -2.72 118.94 119.59 2khe s TRP 56 Ca -0.09 0.85 0.02 0.00 1.22 0.00 0.00 56.10 58.10 2khe s TRP 56 Cb -0.16 -2.22 -0.00 0.00 -1.50 0.00 0.00 33.47 29.59 2khe s TRP 56 CO -0.00 0.42 -0.19 0.15 -4.62 0.00 0.00 176.95 172.70 2khe s LYS 57 N -2.28 3.18 -0.10 5.86 3.01 -0.49 -2.10 119.74 126.83 2khe s LYS 57 Ca 0.39 -0.79 -0.03 0.00 -1.01 0.00 0.00 55.97 54.53 2khe s LYS 57 Cb -0.13 -2.47 -0.03 0.00 -1.01 0.00 0.00 37.83 34.19 2khe s LYS 57 CO 0.20 0.16 0.01 0.71 0.51 0.00 0.00 175.35 176.94 2khe s TYR 58 N 0.44 3.19 -0.12 3.18 2.02 0.73 -0.07 117.35 126.72 2khe s TYR 58 Ca -0.14 0.19 -0.05 0.00 -0.37 0.00 0.00 57.07 56.70 2khe s TYR 58 Cb -0.17 -1.82 -0.04 0.00 -0.40 0.00 0.00 41.96 39.53 2khe s TYR 58 CO 0.06 0.45 0.07 0.50 -1.57 0.00 0.00 175.55 175.06 2khe s ARG 59 N -0.78 3.41 -0.23 -0.62 3.00 -1.26 -1.47 118.95 121.00 2khe s ARG 59 Ca 0.12 -0.29 -0.04 0.00 -1.00 0.00 0.00 55.73 54.52 2khe s ARG 59 Cb -0.12 -3.05 0.09 0.00 0.00 0.00 0.00 34.95 31.88 2khe s ARG 59 CO 0.02 0.62 0.18 0.08 0.00 0.00 0.00 175.30 176.20 2khe s VAL 60 N -0.60 -0.23 0.00 7.11 1.01 -0.57 -4.94 120.40 122.18 2khe s VAL 60 Ca 0.11 -0.31 0.00 0.00 0.00 0.00 0.00 61.98 61.78 2khe s VAL 60 Cb -0.12 -0.76 0.00 0.00 0.00 0.00 0.00 36.38 35.50 2khe s VAL 60 CO 0.02 -0.37 0.00 0.61 0.00 0.00 0.00 175.10 175.36 2khe n GLY 61 N 5.29 1.33 1.89 4.51 0.00 -1.26 0.54 105.19 117.48 2khe n GLY 61 Ca -0.05 0.62 -0.22 0.00 0.00 0.00 0.00 46.02 46.37 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 5.82 4.98 -3.82 1.61 9.92 -1.26 -4.98 116.55 128.82 2khe n ASP 62 Ca 0.00 -3.77 -0.12 0.00 -0.53 0.00 0.00 54.79 50.36 2khe n ASP 62 Cb 0.00 -0.53 -0.12 0.00 -0.64 0.00 0.00 41.12 39.83 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 -3.58 -0.17 -0.10 1.24 1.51 0.19 -2.09 117.35 114.36 2khe s TYR 63 Ca 0.52 0.40 -0.01 0.00 -1.01 0.00 0.00 57.07 56.97 2khe s TYR 63 Cb 0.43 0.06 -0.03 0.00 -0.11 0.00 0.00 41.96 42.30 2khe s TYR 63 CO 0.02 -0.09 -0.04 1.03 -1.11 0.00 0.00 175.55 175.36 2khe s ARG 64 N 0.05 3.12 -0.02 -0.62 1.81 0.45 -1.51 118.95 122.23 2khe s ARG 64 Ca -0.00 -0.50 0.05 0.00 -1.72 0.00 0.00 55.73 53.55 2khe s ARG 64 Cb -0.01 -2.75 -0.01 0.00 -0.45 0.00 0.00 34.95 31.72 2khe s ARG 64 CO 0.00 0.54 -0.15 -0.51 -0.68 0.00 0.00 175.30 174.50 2khe s LEU 65 N -0.45 2.00 -0.30 2.53 1.43 -0.54 -2.18 118.68 121.16 2khe s LEU 65 Ca 0.07 -0.28 0.03 0.00 -1.03 0.00 0.00 54.13 52.92 2khe s LEU 65 Cb -0.12 -0.81 0.09 0.00 0.03 0.00 0.00 46.19 45.38 2khe s LEU 65 CO 0.02 0.18 0.00 -0.63 0.23 0.00 0.00 176.35 176.15 2khe s ILE 66 N -0.28 2.04 0.37 -0.59 1.01 -0.80 -0.19 121.20 122.76 2khe s ILE 66 Ca 0.04 -1.95 0.08 0.00 0.00 0.00 0.00 60.65 58.81 2khe s ILE 66 Cb -0.07 -2.39 -0.02 0.00 0.01 0.00 0.00 42.46 39.99 2khe s ILE 66 CO -0.00 -0.40 0.34 0.00 0.00 0.00 0.00 174.94 174.88 2khe s HIS 68 N -2.36 3.11 -0.22 0.00 2.46 0.14 -2.65 115.29 115.78 2khe s HIS 68 Ca 0.44 -2.11 -0.28 0.00 0.47 0.00 0.00 55.06 53.58 2khe s HIS 68 Cb -0.05 -1.93 0.01 0.00 -0.13 0.00 0.00 32.58 30.48 2khe s HIS 68 CO 0.27 -0.86 1.00 0.42 -2.47 0.00 0.00 174.74 173.11 2khe s ILE 69 N 1.16 4.72 -0.75 0.89 1.01 -1.26 -1.64 121.20 125.33 2khe s ILE 69 Ca -0.05 1.96 -0.08 0.00 0.00 0.00 0.00 60.65 62.48 2khe s ILE 69 Cb -0.18 -4.28 0.19 0.00 0.01 0.00 0.00 42.46 38.21 2khe s ILE 69 CO -0.08 -0.14 0.63 -1.10 0.00 0.00 0.00 174.94 174.25 2khe s GLN 70 N 3.00 3.13 0.22 2.79 -0.21 0.33 -4.92 119.66 123.99 2khe s GLN 70 Ca 0.43 -2.57 -0.07 0.00 0.02 0.00 0.00 55.36 53.17 2khe s GLN 70 Cb -0.15 -4.08 0.35 0.00 1.00 0.00 0.00 33.01 30.13 2khe s GLN 70 CO 0.08 -1.23 1.74 -0.44 -2.12 0.00 0.00 175.29 173.31 2khe h ASP 71 N 7.29 0.25 -0.84 5.90 3.32 -1.93 1.87 116.42 132.28 2khe h ASP 71 Ca 0.06 0.09 0.27 0.00 0.02 0.00 0.00 57.03 57.47 2khe h ASP 71 Cb 0.98 0.07 -0.15 0.00 0.22 0.00 0.00 39.33 40.45 2khe h ASP 71 CO 0.74 0.13 0.17 -2.11 -1.72 0.00 0.00 179.24 176.45 2khe n ARG 72 N -4.99 -0.06 -0.53 3.56 1.85 -1.26 -0.84 116.66 114.39 2khe n ARG 72 Ca 0.11 1.22 0.04 0.00 -1.00 0.00 0.00 57.85 58.22 2khe n ARG 72 Cb 0.33 -2.02 0.06 0.00 -1.05 0.00 0.00 32.46 29.78 2khe n ARG 72 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 2khe n GLU 73 N -5.10 0.52 -4.34 2.89 1.02 -0.65 -5.00 120.64 109.97 2khe n GLU 73 Ca 0.24 -1.81 -0.32 0.00 -0.02 0.00 0.00 57.16 55.24 2khe n GLU 73 Cb 0.79 -0.82 -0.10 0.00 -0.02 0.00 0.00 31.44 31.29 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 -0.45 -1.91 -3.33 0.62 0.00 0.62 -4.80 120.51 111.25 2khe n ALA 74 Ca 0.07 -0.39 -0.32 0.00 0.00 0.00 0.00 53.44 52.80 2khe n ALA 74 Cb 0.75 -1.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.03 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 -4.25 2.28 -0.19 0.00 2.01 -0.43 -2.67 115.64 112.40 2khe s THR 75 Ca 0.10 -0.93 -0.09 0.00 0.31 0.00 0.00 61.69 61.08 2khe s THR 75 Cb -0.06 -1.91 -0.05 0.00 0.01 0.00 0.00 72.50 70.50 2khe s THR 75 CO 1.00 0.55 0.12 -0.69 -0.69 0.00 0.00 174.62 174.91 2khe s VAL 76 N 0.51 5.31 -0.10 3.82 1.01 -0.69 -0.52 120.40 129.74 2khe s VAL 76 Ca -0.13 0.15 0.01 0.00 0.00 0.00 0.00 61.98 62.01 2khe s VAL 76 Cb -0.17 -3.41 0.02 0.00 0.00 0.00 0.00 36.38 32.82 2khe s VAL 76 CO 0.05 0.45 -0.13 -0.22 0.00 0.00 0.00 175.10 175.25 2khe s LEU 77 N 0.27 1.61 0.17 3.92 2.96 -0.65 -0.05 118.68 126.91 2khe s LEU 77 Ca 0.08 -0.38 -0.31 0.00 -0.22 0.00 0.00 54.13 53.30 2khe s LEU 77 Cb -0.11 -0.99 -0.09 0.00 0.50 0.00 0.00 46.19 45.50 2khe s LEU 77 CO -0.01 -0.01 1.39 -0.69 -1.32 0.00 0.00 176.35 175.70 2khe s VAL 78 N 1.08 3.11 -0.18 1.68 1.01 -0.44 0.27 120.40 126.93 2khe s VAL 78 Ca -0.05 0.85 -0.15 0.00 0.00 0.00 0.00 61.98 62.62 2khe s VAL 78 Cb -0.15 -3.54 -0.07 0.00 0.00 0.00 0.00 36.38 32.62 2khe s VAL 78 CO -0.02 0.10 -0.32 0.18 0.00 0.00 0.00 175.10 175.03 2khe n LEU 79 N 3.25 1.85 -4.23 3.92 4.77 0.84 -1.53 117.00 125.87 2khe n LEU 79 Ca 0.09 0.31 -0.19 0.00 -0.03 0.00 0.00 56.01 56.19 2khe n LEU 79 Cb 0.42 -0.72 -0.12 0.00 -2.33 0.00 0.00 43.42 40.67 2khe n LEU 79 CO 0.59 -0.10 -0.47 -0.60 -1.33 0.00 0.00 177.39 175.49 2khe s ARG 80 N -2.74 0.97 -0.14 3.23 6.06 -1.04 -4.12 118.95 121.17 2khe s ARG 80 Ca -0.29 -1.12 -0.04 0.00 -2.50 0.00 0.00 55.73 51.79 2khe s ARG 80 Cb 0.06 -0.98 0.06 0.00 0.06 0.00 0.00 34.95 34.15 2khe s ARG 80 CO 0.41 0.21 0.16 0.54 -2.50 0.00 0.00 175.30 174.12 2khe s VAL 81 N -1.60 -0.24 0.07 7.11 0.11 -1.26 -1.90 120.40 122.68 2khe s VAL 81 Ca 0.04 0.10 -0.24 0.00 -2.93 0.00 0.00 61.98 58.96 2khe s VAL 81 Cb -0.08 -0.47 0.06 0.00 -1.53 0.00 0.00 36.38 34.36 2khe s VAL 81 CO 0.03 -0.05 0.56 -0.83 -3.33 0.00 0.00 175.10 171.49 2khe s GLY 82 N 2.27 -0.50 0.82 6.54 0.00 -0.93 -4.77 107.32 110.76 2khe s GLY 82 Ca 0.04 0.65 -0.15 0.00 0.00 0.00 0.00 44.72 45.26 2khe s GLY 82 CO -0.08 0.33 0.22 1.57 0.00 0.00 0.00 173.10 175.14 2khe n HIS 83 N 0.21 -1.90 -0.41 1.90 -0.00 -1.26 -0.41 115.22 113.36 2khe n HIS 83 Ca -0.18 0.26 0.39 0.00 -0.00 0.00 0.00 57.72 58.19 2khe n HIS 83 Cb 0.61 -1.78 0.75 0.00 -0.00 0.00 0.00 29.99 29.58 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 -0.83 3.23 0.00 1.57 0.00 -1.66 1.12 119.26 122.69 2khe h ALA 84 Ca -0.44 -0.04 -0.19 0.00 0.00 0.00 0.00 54.91 54.24 2khe h ALA 84 Cb 1.33 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 19.19 2khe h ALA 84 CO 0.37 -1.63 -1.26 0.07 0.00 0.00 0.00 179.25 176.79 2khe h ARG 85 N 0.02 0.00 0.00 0.00 0.11 -1.85 -3.30 114.38 109.36 2khe h ARG 85 Ca 0.66 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 60.72 2khe h ARG 85 Cb 2.57 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 33.65 2khe h ARG 85 CO -0.04 0.45 -0.07 -0.44 0.10 0.00 0.00 179.97 179.98 2khe h ASP 86 N 0.00 0.00 -3.20 0.08 5.19 0.10 -3.42 116.42 115.16 2khe h ASP 86 Ca -0.14 0.00 -0.65 0.00 -0.62 0.00 0.00 57.03 55.62 2khe h ASP 86 Cb 1.66 0.00 -0.15 0.00 0.18 0.00 0.00 39.33 41.02 2khe h ASP 86 CO 0.07 0.07 -0.58 -0.69 -3.12 0.00 0.00 179.24 174.98 2khe s VAL 87 N -3.79 4.63 0.18 -1.35 1.01 -0.78 -4.88 120.40 115.44 2khe s VAL 87 Ca -0.00 -0.11 -0.32 0.00 0.00 0.00 0.00 61.98 61.56 2khe s VAL 87 Cb 0.10 -3.02 -0.11 0.00 0.00 0.00 0.00 36.38 33.35 2khe s VAL 87 CO 0.56 0.54 1.60 -0.72 0.00 0.00 0.00 175.10 177.08 2khe s TYR 88 N -0.27 3.01 -0.22 5.22 -0.85 -1.26 -4.93 117.35 118.05 2khe s TYR 88 Ca 0.07 0.57 0.00 0.00 -0.52 0.00 0.00 57.07 57.20 2khe s TYR 88 Cb -0.12 -3.98 0.00 0.00 0.38 0.00 0.00 41.96 38.23 2khe s TYR 88 CO 0.02 -3.63 0.06 2.89 -1.52 0.00 0.00 175.55 173.36