#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 -4.08 3.47 3.17 0.00 -1.26 -5.06 105.19 101.43 2khe n GLY 2 Ca 0.00 -0.67 -0.27 0.00 0.00 0.00 0.00 46.02 45.07 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 -0.52 2.43 0.41 1.61 1.51 -1.26 -4.94 117.35 116.58 2khe s TYR 3 Ca 0.00 -0.31 -0.18 0.00 -1.01 0.00 0.00 57.07 55.58 2khe s TYR 3 Cb 0.00 -1.21 -0.10 0.00 -0.11 0.00 0.00 41.96 40.54 2khe s TYR 3 CO 0.00 0.48 0.87 0.50 -1.11 0.00 0.00 175.55 176.29 2khe s ARG 4 N -2.62 4.08 -0.43 -0.62 3.52 -0.96 -4.90 118.95 117.02 2khe s ARG 4 Ca 0.21 0.90 -0.06 0.00 -0.13 0.00 0.00 55.73 56.65 2khe s ARG 4 Cb -0.09 -2.27 0.11 0.00 -1.56 0.00 0.00 34.95 31.14 2khe s ARG 4 CO 0.11 -0.00 0.26 0.42 -0.81 0.00 0.00 175.30 175.28 2khe s ILE 5 N -2.20 3.79 0.16 4.11 -1.09 -1.26 -1.20 121.20 123.51 2khe s ILE 5 Ca 0.58 -1.83 0.07 0.00 -2.23 0.00 0.00 60.65 57.24 2khe s ILE 5 Cb -0.10 -3.50 -0.04 0.00 -1.58 0.00 0.00 42.46 37.24 2khe s ILE 5 CO 0.18 -0.68 0.01 -1.61 -1.23 0.00 0.00 174.94 171.61 2khe s GLU 6 N 1.28 2.44 -0.12 2.79 2.02 0.04 -5.02 118.70 122.14 2khe s GLU 6 Ca 0.06 -1.06 -0.03 0.00 0.02 0.00 0.00 54.97 53.97 2khe s GLU 6 Cb -0.24 -2.40 0.04 0.00 0.10 0.00 0.00 34.13 31.63 2khe s GLU 6 CO -0.02 0.47 0.04 -0.06 0.02 0.00 0.00 175.26 175.71 2khe s PHE 7 N -1.66 0.55 0.92 1.61 0.40 -1.26 -0.98 117.98 117.54 2khe s PHE 7 Ca 0.27 -0.29 -0.15 0.00 -0.60 0.00 0.00 56.93 56.17 2khe s PHE 7 Cb -0.10 -0.77 -0.05 0.00 0.51 0.00 0.00 43.02 42.61 2khe s PHE 7 CO 0.19 -0.41 -0.03 -0.40 0.70 0.00 0.00 175.22 175.27 2khe n ASP 8 N 5.18 -3.42 0.00 1.36 5.75 -1.18 -4.67 116.55 119.56 2khe n ASP 8 Ca -0.07 0.33 0.07 0.00 -0.01 0.00 0.00 54.79 55.11 2khe n ASP 8 Cb 0.49 -1.04 0.31 0.00 -1.03 0.00 0.00 41.12 39.85 2khe n ASP 8 CO 0.00 0.00 0.00 -0.81 -0.11 0.00 0.00 177.20 176.28 2khe n PRO 9 N 0.04 0.02 -0.12 0.11 -0.04 -1.26 -2.23 135.00 131.52 2khe n PRO 9 Ca 0.04 0.25 -0.25 0.00 -0.04 0.00 0.00 63.50 63.49 2khe n PRO 9 Cb 0.54 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.39 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 -1.48 0.60 -0.17 0.54 1.74 -1.26 -4.40 116.66 112.24 2khe n ARG 10 Ca 0.04 0.34 -0.08 0.00 -0.77 0.00 0.00 57.85 57.38 2khe n ARG 10 Cb 0.16 -1.59 0.01 0.00 -1.02 0.00 0.00 32.46 30.03 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 -0.63 0.62 -0.90 7.54 0.00 -1.78 -2.42 119.26 121.69 2khe h ALA 11 Ca -0.57 -0.11 0.21 0.00 0.00 0.00 0.00 54.91 54.44 2khe h ALA 11 Cb 1.60 -0.19 -0.17 0.00 0.00 0.00 0.00 17.79 19.03 2khe h ALA 11 CO -0.28 0.18 -0.08 0.93 0.00 0.00 0.00 179.25 180.00 2khe h GLU 12 N 0.64 0.03 -0.15 0.00 5.08 -1.67 0.73 114.58 119.24 2khe h GLU 12 Ca 0.17 -0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.42 2khe h GLU 12 Cb 0.10 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.35 2khe h GLU 12 CO -0.02 0.02 -0.33 0.87 -1.00 0.00 0.00 179.01 178.55 2khe h LYS 13 N 0.03 0.48 0.00 2.33 1.79 -1.72 -1.26 116.57 118.23 2khe h LYS 13 Ca 0.49 -0.32 -0.00 0.00 -2.18 0.00 0.00 60.65 58.63 2khe h LYS 13 Cb 0.88 0.04 -0.00 0.00 -1.58 0.00 0.00 32.23 31.57 2khe h LYS 13 CO -0.86 0.93 -0.02 0.93 -1.08 0.00 0.00 179.45 179.35 2khe h GLU 14 N 0.10 0.00 0.01 3.15 4.39 -0.20 -1.53 114.58 120.50 2khe h GLU 14 Ca 0.00 0.00 -0.28 0.00 0.34 0.00 0.00 59.36 59.42 2khe h GLU 14 Cb 0.93 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.53 2khe h GLU 14 CO 0.07 0.02 -1.61 1.25 -1.16 0.00 0.00 179.01 177.58 2khe h LEU 15 N 0.00 0.04 -1.04 1.33 5.85 0.43 -3.34 115.31 118.58 2khe h LEU 15 Ca -0.00 -0.09 -0.10 0.00 0.84 0.00 0.00 57.88 58.54 2khe h LEU 15 Cb 0.05 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 2khe h LEU 15 CO 0.00 1.08 -0.41 -0.33 -0.34 0.00 0.00 178.44 178.44 2khe h GLU 16 N 0.01 0.14 0.00 1.25 4.39 -0.26 -2.52 114.58 117.59 2khe h GLU 16 Ca -0.25 -0.06 -0.02 0.00 0.34 0.00 0.00 59.36 59.36 2khe h GLU 16 Cb 1.98 -0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 30.62 2khe h GLU 16 CO 0.09 0.53 -0.11 1.57 -1.16 0.00 0.00 179.01 179.93 2khe h LYS 17 N 0.12 0.00 -7.34 2.33 5.09 -1.49 -3.45 116.57 111.83 2khe h LYS 17 Ca 0.01 0.00 -0.46 0.00 0.09 0.00 0.00 60.65 60.29 2khe h LYS 17 Cb 0.77 0.00 0.16 0.00 0.10 0.00 0.00 32.23 33.26 2khe h LYS 17 CO 0.06 0.11 0.20 -0.51 -2.09 0.00 0.00 179.45 177.23 2khe s LEU 18 N -6.48 1.80 0.30 7.07 1.43 -0.95 -4.94 118.68 116.91 2khe s LEU 18 Ca 0.01 1.32 -0.30 0.00 -1.03 0.00 0.00 54.13 54.14 2khe s LEU 18 Cb 0.09 -3.58 -0.11 0.00 0.03 0.00 0.00 46.19 42.62 2khe s LEU 18 CO 0.60 -3.02 1.59 -0.62 0.23 0.00 0.00 176.35 175.13 2khe s ASP 19 N -3.39 6.36 0.15 2.29 -1.08 -1.26 -4.73 116.67 115.02 2khe s ASP 19 Ca 0.65 2.96 -0.30 0.00 -0.52 0.00 0.00 52.55 55.34 2khe s ASP 19 Cb -0.19 -2.64 -0.06 0.00 -1.46 0.00 0.00 42.92 38.58 2khe s ASP 19 CO 0.58 -0.91 1.55 -0.09 0.52 0.00 0.00 175.17 176.81 2khe h ARG 20 N 4.69 -0.19 -0.92 4.34 9.65 -1.92 0.61 114.38 130.63 2khe h ARG 20 Ca -0.47 0.01 0.19 0.00 -1.10 0.00 0.00 59.98 58.61 2khe h ARG 20 Cb 1.22 0.04 -0.08 0.00 -1.39 0.00 0.00 29.97 29.77 2khe h ARG 20 CO 0.78 -0.13 0.60 0.93 2.80 0.00 0.00 179.97 184.95 2khe h GLU 21 N -0.20 0.54 -0.31 0.20 5.08 -1.99 0.70 114.58 118.59 2khe h GLU 21 Ca 0.14 -0.03 -0.17 0.00 -1.00 0.00 0.00 59.36 58.29 2khe h GLU 21 Cb 0.52 -0.12 -0.00 0.00 0.50 0.00 0.00 28.75 29.64 2khe h GLU 21 CO -0.77 0.35 -0.47 0.28 -1.00 0.00 0.00 179.01 177.41 2khe h VAL 22 N 0.55 1.28 -0.06 3.13 2.07 -0.34 -1.33 116.25 121.54 2khe h VAL 22 Ca 0.49 -1.66 -0.01 0.00 0.82 0.00 0.00 66.70 66.34 2khe h VAL 22 Cb 1.01 1.54 -0.00 0.00 -1.52 0.00 0.00 31.29 32.31 2khe h VAL 22 CO -0.23 0.54 -0.01 0.00 0.02 0.00 0.00 177.57 177.89 2khe h ALA 23 N 0.79 0.09 -0.13 1.67 0.00 0.17 -2.37 119.26 119.47 2khe h ALA 23 Ca 0.03 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 2khe h ALA 23 Cb 1.06 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 2khe h ALA 23 CO 0.11 -0.20 0.06 0.07 0.00 0.00 0.00 179.25 179.28 2khe h ARG 24 N -0.22 0.19 -0.40 0.00 0.11 -1.01 -2.20 114.38 110.86 2khe h ARG 24 Ca 0.02 -0.03 0.08 0.00 0.10 0.00 0.00 59.98 60.14 2khe h ARG 24 Cb 0.41 -0.03 -0.07 0.00 1.11 0.00 0.00 29.97 31.38 2khe h ARG 24 CO 0.01 0.26 -0.06 -0.09 0.10 0.00 0.00 179.97 180.19 2khe h ARG 25 N 0.08 0.04 0.44 0.08 2.43 -1.27 -0.53 114.38 115.65 2khe h ARG 25 Ca 0.05 -0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.19 2khe h ARG 25 Cb 0.14 -0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 29.67 2khe h ARG 25 CO -0.01 0.03 -0.29 0.82 -1.51 0.00 0.00 179.97 179.01 2khe h ILE 26 N 0.04 0.00 -0.82 1.20 2.04 -1.30 -0.66 117.51 118.01 2khe h ILE 26 Ca 0.19 0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.23 2khe h ILE 26 Cb 0.29 0.00 -0.15 0.00 -0.74 0.00 0.00 36.82 36.22 2khe h ILE 26 CO -0.37 0.00 -0.10 -0.07 0.00 0.00 0.00 178.15 177.60 2khe h LEU 27 N -0.69 -0.58 -0.76 1.44 3.38 -1.24 0.40 115.31 117.27 2khe h LEU 27 Ca -0.06 0.23 0.04 0.00 0.09 0.00 0.00 57.88 58.18 2khe h LEU 27 Cb 0.56 0.45 -0.05 0.00 0.09 0.00 0.00 40.66 41.71 2khe h LEU 27 CO 0.05 -0.25 0.47 0.03 0.09 0.00 0.00 178.44 178.83 2khe h ARG 28 N 0.04 0.88 -0.84 1.13 3.08 -0.92 0.71 114.38 118.44 2khe h ARG 28 Ca 0.43 -0.05 0.06 0.00 0.07 0.00 0.00 59.98 60.48 2khe h ARG 28 Cb 0.73 -0.20 -0.05 0.00 0.08 0.00 0.00 29.97 30.53 2khe h ARG 28 CO -0.79 0.58 0.55 0.35 -1.07 0.00 0.00 179.97 179.59 2khe h PHE 29 N 0.90 0.96 0.00 3.04 3.57 0.14 0.86 116.94 126.41 2khe h PHE 29 Ca 0.31 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.78 2khe h PHE 29 Cb 0.06 -0.32 -0.01 0.00 2.79 0.00 0.00 35.95 38.47 2khe h PHE 29 CO -0.04 0.51 -0.94 -0.07 -2.23 0.00 0.00 178.31 175.55 2khe h LEU 30 N 0.95 0.00 -0.22 0.59 3.38 -0.47 -2.19 115.31 117.35 2khe h LEU 30 Ca 0.36 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.33 2khe h LEU 30 Cb 0.18 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.93 2khe h LEU 30 CO -0.13 0.19 -0.46 0.54 0.09 0.00 0.00 178.44 178.68 2khe n ARG 31 N -2.84 0.36 0.00 1.13 1.74 0.24 -2.91 116.66 114.38 2khe n ARG 31 Ca -0.02 -0.22 0.00 0.00 -0.77 0.00 0.00 57.85 56.84 2khe n ARG 31 Cb 0.64 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.58 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 -1.13 0.00 0.00 5.56 -0.58 0.29 -4.42 120.64 120.37 2khe n GLU 32 Ca 0.08 0.00 -0.03 0.00 -0.42 0.00 0.00 57.16 56.79 2khe n GLU 32 Cb 0.35 -0.01 -0.02 0.00 -0.57 0.00 0.00 31.44 31.19 2khe n GLU 32 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2khe h ARG 33 N 0.00 -0.10 0.00 3.49 2.47 -1.54 0.28 114.38 118.97 2khe h ARG 33 Ca 0.00 0.01 -0.02 0.00 -1.26 0.00 0.00 59.98 58.71 2khe h ARG 33 Cb 0.00 0.02 -0.00 0.00 -1.65 0.00 0.00 29.97 28.34 2khe h ARG 33 CO 0.00 -0.07 -0.09 0.28 0.56 0.00 0.00 179.97 180.65 2khe h VAL 34 N -0.11 0.96 -0.12 2.04 2.07 -1.68 0.60 116.25 120.01 2khe h VAL 34 Ca 0.00 -0.34 -0.00 0.00 0.82 0.00 0.00 66.70 67.18 2khe h VAL 34 Cb 0.12 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 2khe h VAL 34 CO -0.07 0.09 0.06 0.00 0.02 0.00 0.00 177.57 177.67 2khe h ALA 35 N 1.91 0.16 0.00 1.67 0.00 -1.18 -2.99 119.26 118.83 2khe h ALA 35 Ca -0.00 -0.07 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 2khe h ALA 35 Cb 0.18 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 2khe h ALA 35 CO 0.01 -0.29 -0.69 0.00 0.00 0.00 0.00 179.25 178.28 2khe h THR 36 N 0.09 1.14 -2.62 0.00 1.03 -0.13 -3.42 112.91 109.00 2khe h THR 36 Ca 0.04 -2.62 -0.53 0.00 -0.01 0.00 0.00 66.41 63.30 2khe h THR 36 Cb 0.10 2.56 0.03 0.00 -1.07 0.00 0.00 68.15 69.77 2khe h THR 36 CO -0.01 0.65 1.05 -0.76 -0.01 0.00 0.00 175.52 176.44 2khe s LEU 37 N -6.53 4.38 0.52 0.00 1.43 0.17 -4.87 118.68 113.79 2khe s LEU 37 Ca 0.03 2.62 0.20 0.00 -1.03 0.00 0.00 54.13 55.95 2khe s LEU 37 Cb 0.08 -3.57 1.31 0.00 0.03 0.00 0.00 46.19 44.05 2khe s LEU 37 CO 0.77 -0.94 2.05 -0.08 0.23 0.00 0.00 176.35 178.38 2khe h GLU 38 N 8.43 0.04 -4.18 1.70 4.22 -1.87 -3.42 114.58 119.50 2khe h GLU 38 Ca -0.44 -0.00 -0.30 0.00 0.08 0.00 0.00 59.36 58.69 2khe h GLU 38 Cb 1.21 -0.01 -0.28 0.00 0.50 0.00 0.00 28.75 30.17 2khe h GLU 38 CO 0.94 0.03 -0.75 0.34 -2.18 0.00 0.00 179.01 177.39 2khe s ASP 39 N -6.56 0.48 0.44 1.04 -1.08 -1.26 -4.34 116.67 105.39 2khe s ASP 39 Ca -0.05 -0.08 0.22 0.00 -0.52 0.00 0.00 52.55 52.12 2khe s ASP 39 Cb 0.19 -0.05 0.96 0.00 -1.46 0.00 0.00 42.92 42.56 2khe s ASP 39 CO 0.71 0.05 1.86 1.55 0.52 0.00 0.00 175.17 179.86 2khe h PRO 40 N 6.04 0.00 0.00 4.34 0.13 -1.87 -2.81 132.00 137.83 2khe h PRO 40 Ca -0.27 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.85 2khe h PRO 40 Cb 1.20 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.32 2khe h PRO 40 CO 0.50 0.25 -0.03 0.00 -0.23 0.00 0.00 178.00 178.49 2khe h ARG 41 N 0.00 0.00 -0.51 0.86 2.47 -1.96 -3.03 114.38 112.22 2khe h ARG 41 Ca -0.00 0.00 0.09 0.00 -1.26 0.00 0.00 59.98 58.81 2khe h ARG 41 Cb 0.69 0.00 -0.10 0.00 -1.65 0.00 0.00 29.97 28.90 2khe h ARG 41 CO 0.03 0.03 -0.32 1.03 0.56 0.00 0.00 179.97 181.31 2khe h SER 42 N 0.00 -1.09 -3.59 7.04 0.87 -1.92 -3.36 113.55 111.49 2khe h SER 42 Ca -0.00 0.21 -0.68 0.00 -1.23 0.00 0.00 61.79 60.09 2khe h SER 42 Cb 0.18 0.53 -0.27 0.00 -0.44 0.00 0.00 62.40 62.40 2khe h SER 42 CO 0.00 -0.30 -0.64 -0.76 -0.53 0.00 0.00 176.83 174.60 2khe s LEU 43 N -10.66 3.76 0.00 2.23 1.43 -1.14 -5.02 118.68 109.28 2khe s LEU 43 Ca -0.14 -0.76 0.00 0.00 -1.03 0.00 0.00 54.13 52.20 2khe s LEU 43 Cb 0.15 -1.84 0.00 0.00 0.03 0.00 0.00 46.19 44.53 2khe s LEU 43 CO 0.69 -0.19 0.00 0.61 0.23 0.00 0.00 176.35 177.69 2khe n GLY 44 N 4.83 3.03 3.11 -3.19 0.00 -1.26 -4.71 105.19 107.00 2khe n GLY 44 Ca -0.15 -1.87 -0.17 0.00 0.00 0.00 0.00 46.02 43.83 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 -2.04 0.75 -0.26 1.61 -1.05 -0.15 -4.91 118.70 112.66 2khe s GLU 45 Ca 0.00 -0.75 -0.29 0.00 -0.15 0.00 0.00 54.97 53.78 2khe s GLU 45 Cb 0.00 -0.69 -0.02 0.00 -0.44 0.00 0.00 34.13 32.98 2khe s GLU 45 CO 0.00 0.16 1.63 -1.25 0.95 0.00 0.00 175.26 176.75 2khe s PRO 46 N -1.29 3.69 0.21 -4.83 0.04 -1.26 -1.38 135.00 130.18 2khe s PRO 46 Ca -0.02 1.56 -0.31 0.00 0.04 0.00 0.00 61.00 62.27 2khe s PRO 46 Cb -0.08 -4.06 -0.15 0.00 0.04 0.00 0.00 34.50 30.24 2khe s PRO 46 CO 0.01 -1.42 1.08 -0.11 0.04 0.00 0.00 177.00 176.60 2khe n LEU 47 N 8.81 1.47 -4.15 -3.56 0.00 -1.23 -4.98 117.00 113.37 2khe n LEU 47 Ca 0.19 1.15 -0.22 0.00 0.00 0.00 0.00 56.01 57.14 2khe n LEU 47 Cb 0.46 -1.23 -0.14 0.00 0.00 0.00 0.00 43.42 42.51 2khe n LEU 47 CO 0.66 -1.42 -0.48 -0.60 0.00 0.00 0.00 177.39 175.55 2khe s ARG 48 N -0.78 1.10 0.00 1.96 3.52 -1.26 -4.87 118.95 118.62 2khe s ARG 48 Ca 0.68 -0.71 0.00 0.00 -0.13 0.00 0.00 55.73 55.57 2khe s ARG 48 Cb -0.81 -1.11 0.00 0.00 -1.56 0.00 0.00 34.95 31.47 2khe s ARG 48 CO 0.55 0.29 0.00 0.41 -0.81 0.00 0.00 175.30 175.74 2khe n GLY 49 N 2.16 1.78 0.23 8.12 0.00 -1.26 -5.01 105.19 111.21 2khe n GLY 49 Ca -0.17 -0.63 0.10 0.00 0.00 0.00 0.00 46.02 45.32 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 -0.53 1.61 0.13 -2.07 -3.43 132.00 127.71 2khe h PRO 50 Ca 0.00 0.00 0.21 0.00 -0.87 0.00 0.00 66.00 65.34 2khe h PRO 50 Cb 0.00 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 30.91 2khe h PRO 50 CO 0.00 0.23 0.12 -1.83 -0.23 0.00 0.00 178.00 176.29 2khe s GLU 51 N -3.79 0.24 0.18 0.86 -1.05 -1.26 -5.18 118.70 108.70 2khe s GLU 51 Ca -0.00 0.48 -0.02 0.00 -0.15 0.00 0.00 54.97 55.27 2khe s GLU 51 Cb 0.11 0.27 -0.04 0.00 -0.44 0.00 0.00 34.13 34.04 2khe s GLU 51 CO 0.63 -0.22 0.14 -0.48 0.95 0.00 0.00 175.26 176.28 2khe s LEU 52 N 2.81 1.26 0.00 1.83 -0.00 -1.26 -5.12 118.68 118.20 2khe s LEU 52 Ca 0.01 -1.27 0.00 0.00 -0.00 0.00 0.00 54.13 52.87 2khe s LEU 52 Cb -0.10 0.50 0.00 0.00 -0.00 0.00 0.00 46.19 46.59 2khe s LEU 52 CO -0.14 -0.83 0.00 0.61 -0.00 0.00 0.00 176.35 175.99 2khe n GLY 53 N -0.22 0.11 2.82 -3.48 0.00 -1.26 -5.08 105.19 98.08 2khe n GLY 53 Ca -0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.10 0.30 0.13 1.61 0.52 -1.26 -5.12 118.95 115.03 2khe s ARG 54 Ca 0.00 0.20 -0.07 0.00 -0.52 0.00 0.00 55.73 55.34 2khe s ARG 54 Cb 0.00 -0.72 -0.01 0.00 0.52 0.00 0.00 34.95 34.74 2khe s ARG 54 CO 0.00 -0.80 0.20 -0.06 0.02 0.00 0.00 175.30 174.66 2khe s PHE 55 N 2.43 0.38 -0.00 -0.53 0.08 -1.26 -4.77 117.98 114.31 2khe s PHE 55 Ca 0.10 -0.78 0.02 0.00 0.12 0.00 0.00 56.93 56.39 2khe s PHE 55 Cb -0.15 -0.13 -0.01 0.00 -0.57 0.00 0.00 43.02 42.16 2khe s PHE 55 CO -0.21 -0.61 -0.07 -0.46 -0.10 0.00 0.00 175.22 173.77 2khe s TRP 56 N -3.94 0.61 -0.16 0.36 -0.11 -0.65 -3.47 118.94 111.59 2khe s TRP 56 Ca 0.13 -0.15 0.01 0.00 1.22 0.00 0.00 56.10 57.31 2khe s TRP 56 Cb 0.05 -0.39 0.02 0.00 -1.50 0.00 0.00 33.47 31.65 2khe s TRP 56 CO -0.04 -0.01 -0.16 0.15 -4.62 0.00 0.00 176.95 172.26 2khe s LYS 57 N -0.29 2.56 0.23 5.86 1.02 -0.48 -0.70 119.74 127.95 2khe s LYS 57 Ca 0.02 -0.66 -0.03 0.00 0.02 0.00 0.00 55.97 55.32 2khe s LYS 57 Cb -0.03 -2.27 -0.05 0.00 -0.52 0.00 0.00 37.83 34.97 2khe s LYS 57 CO -0.00 -0.21 0.45 0.71 -0.92 0.00 0.00 175.35 175.38 2khe s TYR 58 N 1.37 3.48 -0.17 3.18 2.02 0.40 -0.97 117.35 126.66 2khe s TYR 58 Ca 0.04 0.47 0.01 0.00 -0.37 0.00 0.00 57.07 57.22 2khe s TYR 58 Cb -0.13 -1.96 0.02 0.00 -0.40 0.00 0.00 41.96 39.49 2khe s TYR 58 CO -0.11 0.30 -0.19 -0.98 -1.57 0.00 0.00 175.55 173.00 2khe s ARG 59 N -3.39 2.87 -0.36 -0.62 1.70 -1.26 -2.01 118.95 115.88 2khe s ARG 59 Ca 0.41 -0.78 0.01 0.00 -0.47 0.00 0.00 55.73 54.90 2khe s ARG 59 Cb -0.11 -2.47 0.11 0.00 -0.57 0.00 0.00 34.95 31.91 2khe s ARG 59 CO 0.29 -0.19 0.13 0.08 -1.08 0.00 0.00 175.30 174.53 2khe s VAL 60 N 1.27 1.47 0.00 4.99 1.01 -0.68 -5.01 120.40 123.44 2khe s VAL 60 Ca 0.04 -2.05 0.00 0.00 0.00 0.00 0.00 61.98 59.97 2khe s VAL 60 Cb -0.13 -2.07 0.00 0.00 0.00 0.00 0.00 36.38 34.17 2khe s VAL 60 CO -0.11 -0.72 0.00 0.61 0.00 0.00 0.00 175.10 174.88 2khe n GLY 61 N 4.26 0.20 2.41 4.51 0.00 -1.26 -1.18 105.19 114.14 2khe n GLY 61 Ca 0.03 0.68 -0.09 0.00 0.00 0.00 0.00 46.02 46.63 2khe n GLY 61 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2khe n ASP 62 N 3.81 2.88 -3.81 1.61 5.68 -1.26 -5.05 116.55 120.40 2khe n ASP 62 Ca 0.00 -2.75 -0.13 0.00 -0.50 0.00 0.00 54.79 51.42 2khe n ASP 62 Cb 0.00 -0.42 -0.13 0.00 -1.14 0.00 0.00 41.12 39.43 2khe n ASP 62 CO 0.00 0.00 0.00 -0.31 -1.33 0.00 0.00 177.20 175.56 2khe s TYR 63 N -3.58 -0.18 -0.13 2.11 1.51 -0.32 -2.78 117.35 113.99 2khe s TYR 63 Ca 0.37 0.44 -0.05 0.00 -1.01 0.00 0.00 57.07 56.82 2khe s TYR 63 Cb 0.36 0.05 -0.04 0.00 -0.11 0.00 0.00 41.96 42.22 2khe s TYR 63 CO -0.01 -0.10 0.06 1.03 -1.11 0.00 0.00 175.55 175.42 2khe s ARG 64 N 0.20 3.44 -0.28 -0.62 1.81 0.33 -1.68 118.95 122.15 2khe s ARG 64 Ca -0.01 -0.32 0.00 0.00 -1.72 0.00 0.00 55.73 53.68 2khe s ARG 64 Cb -0.02 -3.03 0.09 0.00 -0.45 0.00 0.00 34.95 31.53 2khe s ARG 64 CO -0.01 0.57 0.05 -0.51 -0.68 0.00 0.00 175.30 174.73 2khe s LEU 65 N -0.49 2.56 -0.54 2.53 1.43 -0.85 -1.94 118.68 121.38 2khe s LEU 65 Ca 0.10 -1.51 -0.22 0.00 -1.03 0.00 0.00 54.13 51.48 2khe s LEU 65 Cb -0.12 -1.01 0.05 0.00 0.03 0.00 0.00 46.19 45.14 2khe s LEU 65 CO 0.02 -0.36 0.80 -0.63 0.23 0.00 0.00 176.35 176.41 2khe s ILE 66 N 1.49 4.61 0.40 -0.59 1.01 0.02 -0.45 121.20 127.68 2khe s ILE 66 Ca 0.05 -0.11 0.08 0.00 0.00 0.00 0.00 60.65 60.67 2khe s ILE 66 Cb -0.18 -4.43 -0.06 0.00 0.01 0.00 0.00 42.46 37.80 2khe s ILE 66 CO -0.16 -0.99 0.13 0.00 0.00 0.00 0.00 174.94 173.93 2khe s HIS 68 N -2.59 2.92 -0.45 0.00 2.46 0.79 -1.64 115.29 116.77 2khe s HIS 68 Ca 0.39 -0.86 -0.22 0.00 0.47 0.00 0.00 55.06 54.84 2khe s HIS 68 Cb 0.04 -2.03 0.03 0.00 -0.13 0.00 0.00 32.58 30.49 2khe s HIS 68 CO 0.22 -0.45 0.74 0.42 -2.47 0.00 0.00 174.74 173.19 2khe s ILE 69 N 1.14 4.71 -0.71 0.89 1.01 -1.26 -1.35 121.20 125.62 2khe s ILE 69 Ca 0.01 0.29 -0.17 0.00 0.00 0.00 0.00 60.65 60.79 2khe s ILE 69 Cb -0.14 -4.29 0.15 0.00 0.01 0.00 0.00 42.46 38.19 2khe s ILE 69 CO -0.01 -0.69 0.74 -1.10 0.00 0.00 0.00 174.94 173.88 2khe s GLN 70 N 3.13 3.29 0.27 2.79 -0.21 -0.71 -4.91 119.66 123.30 2khe s GLN 70 Ca 0.27 -1.83 -0.02 0.00 0.02 0.00 0.00 55.36 53.81 2khe s GLN 70 Cb -0.13 -4.42 0.46 0.00 1.00 0.00 0.00 33.01 29.92 2khe s GLN 70 CO 0.21 -1.45 1.84 0.38 -2.12 0.00 0.00 175.29 174.15 2khe h ASP 71 N 8.63 0.89 -0.74 5.90 2.03 -1.94 0.58 116.42 131.77 2khe h ASP 71 Ca -0.10 0.04 0.07 0.00 -0.73 0.00 0.00 57.03 56.30 2khe h ASP 71 Cb 1.07 -0.15 -0.09 0.00 -0.83 0.00 0.00 39.33 39.33 2khe h ASP 71 CO 0.98 0.52 -0.44 0.54 -1.03 0.00 0.00 179.24 179.81 2khe n ARG 72 N -4.62 -0.33 -0.86 4.15 1.74 -1.26 -1.75 116.66 113.74 2khe n ARG 72 Ca 0.16 1.22 0.01 0.00 -0.77 0.00 0.00 57.85 58.48 2khe n ARG 72 Cb 0.28 -1.80 0.17 0.00 -1.02 0.00 0.00 32.46 30.09 2khe n ARG 72 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 2khe n GLU 73 N -4.78 1.85 -3.82 5.56 1.02 -1.09 -4.98 120.64 114.40 2khe n GLU 73 Ca 0.01 -3.40 -0.23 0.00 -0.02 0.00 0.00 57.16 53.52 2khe n GLU 73 Cb 0.19 -1.67 -0.07 0.00 -0.02 0.00 0.00 31.44 29.88 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 -1.00 -1.75 -3.55 0.62 0.00 0.19 -4.68 120.51 110.35 2khe n ALA 74 Ca 0.22 -0.31 -0.35 0.00 0.00 0.00 0.00 53.44 53.01 2khe n ALA 74 Cb 0.75 -0.64 -0.14 0.00 0.00 0.00 0.00 19.45 19.42 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 -4.00 3.18 -0.55 0.00 2.01 -0.63 -2.26 115.64 113.38 2khe s THR 75 Ca 0.02 -0.56 -0.21 0.00 0.31 0.00 0.00 61.69 61.25 2khe s THR 75 Cb -0.01 -2.43 0.06 0.00 0.01 0.00 0.00 72.50 70.14 2khe s THR 75 CO 0.72 0.45 0.75 -0.69 -0.69 0.00 0.00 174.62 175.15 2khe s VAL 76 N 1.35 4.70 -0.34 3.82 1.01 -0.35 -1.75 120.40 128.85 2khe s VAL 76 Ca 0.04 -0.42 -0.11 0.00 0.00 0.00 0.00 61.98 61.50 2khe s VAL 76 Cb -0.14 -4.43 0.00 0.00 0.00 0.00 0.00 36.38 31.81 2khe s VAL 76 CO -0.04 -1.01 0.19 -0.22 0.00 0.00 0.00 175.10 174.02 2khe s LEU 77 N 3.09 4.41 0.81 3.92 2.96 -0.46 -0.78 118.68 132.64 2khe s LEU 77 Ca 0.18 -0.65 -0.14 0.00 -0.22 0.00 0.00 54.13 53.30 2khe s LEU 77 Cb -0.18 -2.05 0.03 0.00 0.50 0.00 0.00 46.19 44.49 2khe s LEU 77 CO 0.12 -0.27 0.81 0.52 -1.32 0.00 0.00 176.35 176.21 2khe n VAL 78 N 5.02 1.49 0.00 1.68 0.31 -0.16 -0.15 118.33 126.52 2khe n VAL 78 Ca -0.13 -0.26 0.00 0.00 -0.01 0.00 0.00 64.34 63.94 2khe n VAL 78 Cb 0.48 -0.92 0.00 0.00 -0.91 0.00 0.00 33.84 32.49 2khe n VAL 78 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 2khe n LEU 79 N -1.90 0.83 -3.82 7.52 4.77 0.21 -3.11 117.00 121.50 2khe n LEU 79 Ca 0.11 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 55.97 2khe n LEU 79 Cb 0.51 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 41.48 2khe n LEU 79 CO 0.49 0.03 -0.18 -0.60 -1.33 0.00 0.00 177.39 175.80 2khe s ARG 80 N -1.69 0.24 -0.13 3.23 6.06 -0.24 -4.52 118.95 121.90 2khe s ARG 80 Ca 0.00 0.13 -0.02 0.00 -2.50 0.00 0.00 55.73 53.34 2khe s ARG 80 Cb 0.00 0.11 0.04 0.00 0.06 0.00 0.00 34.95 35.16 2khe s ARG 80 CO 0.00 -0.04 0.03 0.08 -2.50 0.00 0.00 175.30 172.87 2khe s VAL 81 N -0.14 0.37 0.08 7.11 1.01 -1.26 -0.80 120.40 126.77 2khe s VAL 81 Ca -0.02 -0.16 -0.25 0.00 0.00 0.00 0.00 61.98 61.55 2khe s VAL 81 Cb -0.02 -0.72 0.07 0.00 0.00 0.00 0.00 36.38 35.71 2khe s VAL 81 CO 0.00 0.02 0.60 -0.83 0.00 0.00 0.00 175.10 174.89 2khe s GLY 82 N 1.95 -0.56 0.65 4.51 0.00 -0.82 -4.77 107.32 108.28 2khe s GLY 82 Ca 0.02 0.71 -0.17 0.00 0.00 0.00 0.00 44.72 45.28 2khe s GLY 82 CO -0.07 0.38 0.85 1.57 0.00 0.00 0.00 173.10 175.83 2khe n HIS 83 N 0.11 0.35 0.02 1.90 -0.00 -1.26 -0.51 115.22 115.83 2khe n HIS 83 Ca -0.18 0.41 -0.02 0.00 -0.00 0.00 0.00 57.72 57.93 2khe n HIS 83 Cb 0.62 -2.07 -0.01 0.00 -0.00 0.00 0.00 29.99 28.53 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 0.11 -0.65 -0.74 1.57 0.00 -1.79 0.15 119.26 117.91 2khe h ALA 84 Ca -0.47 -0.02 0.14 0.00 0.00 0.00 0.00 54.91 54.55 2khe h ALA 84 Cb 1.36 0.48 -0.13 0.00 0.00 0.00 0.00 17.79 19.50 2khe h ALA 84 CO 0.48 -0.67 -0.22 0.54 0.00 0.00 0.00 179.25 179.38 2khe n ARG 85 N -2.86 -0.10 0.03 0.00 5.12 -1.26 -1.37 116.66 116.22 2khe n ARG 85 Ca -0.01 1.14 -0.01 0.00 -1.93 0.00 0.00 57.85 57.04 2khe n ARG 85 Cb 0.06 -1.70 -0.00 0.00 -1.16 0.00 0.00 32.46 29.65 2khe n ARG 85 CO 0.00 0.00 0.00 0.22 -1.93 0.00 0.00 177.63 175.92 2khe h ASP 86 N 0.00 -0.06 -2.33 0.55 1.82 -1.82 -3.45 116.42 111.14 2khe h ASP 86 Ca 0.32 0.00 -0.61 0.00 -0.39 0.00 0.00 57.03 56.36 2khe h ASP 86 Cb 0.51 0.01 0.15 0.00 0.68 0.00 0.00 39.33 40.68 2khe h ASP 86 CO -0.75 -0.03 -0.42 0.52 -1.61 0.00 0.00 179.24 176.94 2khe n VAL 87 N -2.22 1.72 -1.51 2.25 0.31 0.48 -4.77 118.33 114.60 2khe n VAL 87 Ca -0.01 -0.50 -0.48 0.00 -0.01 0.00 0.00 64.34 63.34 2khe n VAL 87 Cb 0.03 -0.52 -0.03 0.00 -0.91 0.00 0.00 33.84 32.40 2khe n VAL 87 CO 0.00 0.00 0.00 -1.22 -1.32 0.00 0.00 176.83 174.29 2khe n TYR 88 N -0.89 0.63 0.49 3.52 4.01 -1.26 -4.84 117.16 118.82 2khe n TYR 88 Ca 0.11 0.82 0.04 0.00 -0.16 0.00 0.00 57.90 58.71 2khe n TYR 88 Cb 0.40 -2.15 0.23 0.00 -0.31 0.00 0.00 39.34 37.51 2khe n TYR 88 CO 0.00 0.00 0.00 2.89 -0.46 0.00 0.00 176.86 179.29