#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 -1.57 3.90 -5.12 0.00 -1.26 -4.94 105.19 96.19 2khe n GLY 2 Ca 0.00 -1.52 -0.28 0.00 0.00 0.00 0.00 46.02 44.22 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 -1.45 3.53 0.37 1.61 1.51 -1.26 -5.03 117.35 116.62 2khe s TYR 3 Ca 0.00 0.88 -0.19 0.00 -1.01 0.00 0.00 57.07 56.75 2khe s TYR 3 Cb 0.00 -2.34 -0.10 0.00 -0.11 0.00 0.00 41.96 39.41 2khe s TYR 3 CO 0.00 -0.19 0.86 0.50 -1.11 0.00 0.00 175.55 175.61 2khe s ARG 4 N -4.35 4.17 -0.44 -0.62 3.52 -1.12 -4.86 118.95 115.25 2khe s ARG 4 Ca 0.48 0.95 -0.07 0.00 -0.13 0.00 0.00 55.73 56.96 2khe s ARG 4 Cb -0.10 -2.36 0.11 0.00 -1.56 0.00 0.00 34.95 31.03 2khe s ARG 4 CO 0.39 0.09 0.29 0.42 -0.81 0.00 0.00 175.30 175.68 2khe s ILE 5 N -2.02 3.94 0.26 4.11 -1.09 -1.26 -1.60 121.20 123.53 2khe s ILE 5 Ca 0.57 -1.79 0.10 0.00 -2.23 0.00 0.00 60.65 57.30 2khe s ILE 5 Cb -0.11 -3.58 -0.04 0.00 -1.58 0.00 0.00 42.46 37.15 2khe s ILE 5 CO 0.16 -0.70 -0.02 -1.61 -1.23 0.00 0.00 174.94 171.54 2khe s GLU 6 N 1.31 2.25 -0.02 2.79 0.41 0.41 -5.02 118.70 120.83 2khe s GLU 6 Ca 0.06 -1.42 0.01 0.00 -0.41 0.00 0.00 54.97 53.20 2khe s GLU 6 Cb -0.25 -2.15 0.02 0.00 -1.78 0.00 0.00 34.13 29.97 2khe s GLU 6 CO -0.01 0.37 -0.02 -0.06 -0.49 0.00 0.00 175.26 175.05 2khe s PHE 7 N -2.29 0.40 0.92 1.61 0.40 -1.26 -1.57 117.98 116.19 2khe s PHE 7 Ca 0.31 -0.06 -0.11 0.00 -0.60 0.00 0.00 56.93 56.47 2khe s PHE 7 Cb -0.07 -0.39 0.15 0.00 0.51 0.00 0.00 43.02 43.22 2khe s PHE 7 CO 0.19 -0.10 1.10 -0.51 0.70 0.00 0.00 175.22 176.61 2khe s ASP 8 N 0.64 3.04 0.18 1.36 1.01 -0.75 -4.82 116.67 117.33 2khe s ASP 8 Ca -0.07 1.86 0.21 0.00 0.71 0.00 0.00 52.55 55.26 2khe s ASP 8 Cb -0.10 -2.44 0.87 0.00 1.01 0.00 0.00 42.92 42.26 2khe s ASP 8 CO -0.01 -2.97 1.63 -0.81 0.21 0.00 0.00 175.17 173.22 2khe n PRO 9 N -4.13 0.13 -0.12 8.23 -0.04 -1.26 -2.30 135.00 135.52 2khe n PRO 9 Ca 0.09 0.37 -0.26 0.00 -0.04 0.00 0.00 63.50 63.67 2khe n PRO 9 Cb 0.53 -1.76 -0.11 0.00 -0.04 0.00 0.00 33.50 32.12 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 -2.01 0.60 -0.04 0.54 1.74 -1.26 -4.45 116.66 111.77 2khe n ARG 10 Ca 0.02 0.34 -0.09 0.00 -0.77 0.00 0.00 57.85 57.36 2khe n ARG 10 Cb 0.21 -1.59 -0.03 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 -0.66 0.23 -0.91 7.54 0.00 -1.72 -2.31 119.26 121.43 2khe h ALA 11 Ca -0.57 0.02 0.23 0.00 0.00 0.00 0.00 54.91 54.59 2khe h ALA 11 Cb 1.59 -0.01 -0.17 0.00 0.00 0.00 0.00 17.79 19.20 2khe h ALA 11 CO -0.29 -0.34 -0.07 0.39 0.00 0.00 0.00 179.25 178.95 2khe n GLU 12 N -5.03 -0.08 -0.03 0.00 -0.58 -0.97 0.92 120.64 114.87 2khe n GLU 12 Ca -0.03 1.39 -0.17 0.00 -0.42 0.00 0.00 57.16 57.94 2khe n GLU 12 Cb 0.07 -2.16 -0.07 0.00 -0.57 0.00 0.00 31.44 28.70 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 0.71 -0.95 3.49 1.79 -1.70 0.03 116.57 119.94 2khe h LYS 13 Ca 0.51 -0.56 0.11 0.00 -2.18 0.00 0.00 60.65 58.53 2khe h LYS 13 Cb 0.98 0.11 -0.07 0.00 -1.58 0.00 0.00 32.23 31.66 2khe h LYS 13 CO -0.89 1.18 0.61 0.93 -1.08 0.00 0.00 179.45 180.19 2khe h GLU 14 N 0.41 0.92 0.16 3.15 5.08 0.11 -1.62 114.58 122.79 2khe h GLU 14 Ca -0.04 -0.06 -0.28 0.00 -1.00 0.00 0.00 59.36 57.99 2khe h GLU 14 Cb 1.28 -0.21 0.01 0.00 0.50 0.00 0.00 28.75 30.34 2khe h GLU 14 CO 0.14 0.61 -1.33 1.25 -1.00 0.00 0.00 179.01 178.67 2khe h LEU 15 N 0.95 0.52 -1.87 1.33 6.46 -0.65 -3.32 115.31 118.74 2khe h LEU 15 Ca 0.45 -0.91 0.23 0.00 -0.12 0.00 0.00 57.88 57.54 2khe h LEU 15 Cb 0.43 -0.17 -0.04 0.00 -0.73 0.00 0.00 40.66 40.15 2khe h LEU 15 CO -0.21 1.61 0.60 -0.33 -0.62 0.00 0.00 178.44 179.49 2khe h GLU 16 N -0.17 0.10 -0.54 1.25 5.08 -0.58 0.15 114.58 119.86 2khe h GLU 16 Ca -0.26 -0.01 -0.11 0.00 -1.00 0.00 0.00 59.36 57.98 2khe h GLU 16 Cb 1.86 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 31.07 2khe h GLU 16 CO 0.14 0.07 -0.09 0.87 -1.00 0.00 0.00 179.01 178.99 2khe h LYS 17 N 0.10 1.02 -6.14 2.33 1.57 -1.40 -3.45 116.57 110.60 2khe h LYS 17 Ca 0.42 -0.37 -0.33 0.00 -1.87 0.00 0.00 60.65 58.50 2khe h LYS 17 Cb 1.49 -0.07 0.18 0.00 0.08 0.00 0.00 32.23 33.91 2khe h LYS 17 CO -0.05 1.06 -1.01 1.28 -0.57 0.00 0.00 179.45 180.16 2khe n LEU 18 N -4.17 -2.06 -4.67 2.94 4.77 0.53 -4.88 117.00 109.45 2khe n LEU 18 Ca 0.01 -0.20 -0.32 0.00 -0.03 0.00 0.00 56.01 55.47 2khe n LEU 18 Cb 0.39 -0.75 0.15 0.00 -2.33 0.00 0.00 43.42 40.88 2khe n LEU 18 CO 0.45 -2.93 0.69 -0.67 -1.33 0.00 0.00 177.39 173.60 2khe n ASP 19 N -0.07 0.60 -0.15 -1.43 2.03 -1.26 -4.80 116.55 111.48 2khe n ASP 19 Ca 0.02 0.51 -0.11 0.00 0.52 0.00 0.00 54.79 55.73 2khe n ASP 19 Cb 0.49 -1.48 -0.01 0.00 -0.72 0.00 0.00 41.12 39.39 2khe n ASP 19 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 2khe h ARG 20 N -1.36 0.83 -0.08 -0.67 3.08 -1.91 -0.96 114.38 113.31 2khe h ARG 20 Ca -0.45 -0.32 -0.14 0.00 0.07 0.00 0.00 59.98 59.15 2khe h ARG 20 Cb 1.29 -0.05 0.01 0.00 0.08 0.00 0.00 29.97 31.29 2khe h ARG 20 CO 0.43 0.94 -0.49 1.49 -1.07 0.00 0.00 179.97 181.28 2khe h GLU 21 N 0.66 0.47 -0.45 0.04 4.57 -2.00 -3.04 114.58 114.83 2khe h GLU 21 Ca 0.11 -0.40 0.00 0.00 -1.18 0.00 0.00 59.36 57.89 2khe h GLU 21 Cb 0.63 0.09 -0.02 0.00 -0.16 0.00 0.00 28.75 29.29 2khe h GLU 21 CO 0.04 1.04 0.29 0.28 -1.18 0.00 0.00 179.01 179.48 2khe h VAL 22 N 0.04 1.12 -0.25 0.32 2.07 -1.93 -2.22 116.25 115.39 2khe h VAL 22 Ca -0.04 -0.24 0.05 0.00 0.82 0.00 0.00 66.70 67.29 2khe h VAL 22 Cb 1.14 0.48 -0.04 0.00 -1.52 0.00 0.00 31.29 31.35 2khe h VAL 22 CO 0.10 0.12 -0.02 0.00 0.02 0.00 0.00 177.57 177.79 2khe h ALA 23 N 1.15 0.20 -0.51 1.67 0.00 -1.23 -1.99 119.26 118.55 2khe h ALA 23 Ca 0.16 0.08 0.05 0.00 0.00 0.00 0.00 54.91 55.21 2khe h ALA 23 Cb -0.05 0.14 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 2khe h ALA 23 CO -0.03 -0.44 0.24 0.00 0.00 0.00 0.00 179.25 179.02 2khe h ARG 24 N 0.05 0.45 -0.88 0.00 3.08 -1.38 -1.83 114.38 113.88 2khe h ARG 24 Ca 0.12 -0.03 0.09 0.00 0.07 0.00 0.00 59.98 60.23 2khe h ARG 24 Cb 0.17 -0.10 -0.07 0.00 0.08 0.00 0.00 29.97 30.04 2khe h ARG 24 CO -0.22 0.30 0.53 -0.09 -1.07 0.00 0.00 179.97 179.41 2khe h ARG 25 N 0.47 0.87 0.80 0.04 2.43 -0.86 -1.67 114.38 116.45 2khe h ARG 25 Ca 0.23 -0.05 -0.04 0.00 -0.81 0.00 0.00 59.98 59.31 2khe h ARG 25 Cb 0.18 -0.20 0.01 0.00 -0.42 0.00 0.00 29.97 29.54 2khe h ARG 25 CO -0.18 0.57 -0.38 0.82 -1.51 0.00 0.00 179.97 179.29 2khe h ILE 26 N 0.89 0.00 -0.67 1.20 2.04 -0.63 -1.07 117.51 119.27 2khe h ILE 26 Ca 0.41 -0.04 0.13 0.00 1.00 0.00 0.00 64.86 66.37 2khe h ILE 26 Cb 0.34 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 36.29 2khe h ILE 26 CO -0.23 0.00 -0.19 -0.07 0.00 0.00 0.00 178.15 177.66 2khe h LEU 27 N -1.11 -0.70 -0.21 1.44 3.38 -1.24 -0.09 115.31 116.77 2khe h LEU 27 Ca -0.11 0.21 0.04 0.00 0.09 0.00 0.00 57.88 58.11 2khe h LEU 27 Cb 0.82 0.44 -0.04 0.00 0.09 0.00 0.00 40.66 41.97 2khe h LEU 27 CO 0.18 -0.24 -0.04 -0.09 0.09 0.00 0.00 178.44 178.35 2khe h ARG 28 N -0.02 0.02 -0.90 1.13 2.43 -1.26 0.66 114.38 116.44 2khe h ARG 28 Ca 0.31 -0.00 0.21 0.00 -0.81 0.00 0.00 59.98 59.69 2khe h ARG 28 Cb 0.50 -0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 29.98 2khe h ARG 28 CO -0.70 0.01 0.60 0.35 -1.51 0.00 0.00 179.97 178.73 2khe h PHE 29 N 0.02 0.51 0.00 2.20 3.57 0.32 1.62 116.94 125.18 2khe h PHE 29 Ca 0.10 0.02 -0.24 0.00 3.53 0.00 0.00 57.97 61.38 2khe h PHE 29 Cb 0.15 -0.15 -0.04 0.00 2.79 0.00 0.00 35.95 38.69 2khe h PHE 29 CO -0.21 0.13 -1.45 -0.07 -2.23 0.00 0.00 178.31 174.48 2khe h LEU 30 N 0.38 0.00 -0.16 0.59 3.38 -0.41 -1.60 115.31 117.50 2khe h LEU 30 Ca 0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.44 2khe h LEU 30 Cb 1.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.95 2khe h LEU 30 CO -0.17 0.88 -0.32 0.54 0.09 0.00 0.00 178.44 179.46 2khe n ARG 31 N -3.08 0.32 0.00 1.13 1.74 0.22 -1.57 116.66 115.42 2khe n ARG 31 Ca -0.11 -0.16 -0.02 0.00 -0.77 0.00 0.00 57.85 56.79 2khe n ARG 31 Cb 0.97 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.90 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 -1.20 0.11 0.00 5.56 1.02 0.53 -4.43 120.64 122.22 2khe n GLU 32 Ca 0.09 0.04 0.00 0.00 -0.02 0.00 0.00 57.16 57.27 2khe n GLU 32 Cb 0.33 -0.55 0.00 0.00 -0.02 0.00 0.00 31.44 31.20 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 -3.29 0.00 -0.36 3.49 5.12 -0.61 -1.47 116.66 119.55 2khe n ARG 33 Ca -0.03 0.39 0.09 0.00 -1.93 0.00 0.00 57.85 56.37 2khe n ARG 33 Cb 0.10 -1.27 0.27 0.00 -1.16 0.00 0.00 32.46 30.40 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 0.84 -0.05 1.55 2.07 -1.62 0.41 116.25 119.45 2khe h VAL 34 Ca 0.00 -0.31 0.03 0.00 0.82 0.00 0.00 66.70 67.23 2khe h VAL 34 Cb 0.00 -0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 29.59 2khe h VAL 34 CO 0.00 0.17 -0.12 0.00 0.02 0.00 0.00 177.57 177.64 2khe h ALA 35 N 1.58 -0.09 -0.00 1.67 0.00 -1.35 -2.46 119.26 118.61 2khe h ALA 35 Ca 0.53 0.03 -0.15 0.00 0.00 0.00 0.00 54.91 55.32 2khe h ALA 35 Cb 0.63 0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 2khe h ALA 35 CO -0.31 -0.59 -0.70 1.79 0.00 0.00 0.00 179.25 179.44 2khe h THR 36 N -0.18 1.50 -2.03 0.00 1.35 -0.42 -3.41 112.91 109.72 2khe h THR 36 Ca 0.06 -2.39 -0.56 0.00 -0.55 0.00 0.00 66.41 62.97 2khe h THR 36 Cb 0.26 2.29 -0.01 0.00 -1.73 0.00 0.00 68.15 68.97 2khe h THR 36 CO -0.16 0.68 1.48 -0.76 -0.25 0.00 0.00 175.52 176.51 2khe s LEU 37 N -7.43 3.43 0.34 3.87 1.43 0.14 -4.81 118.68 115.65 2khe s LEU 37 Ca -0.01 1.52 0.20 0.00 -1.03 0.00 0.00 54.13 54.82 2khe s LEU 37 Cb 0.12 -3.24 1.25 0.00 0.03 0.00 0.00 46.19 44.34 2khe s LEU 37 CO 0.78 -2.14 1.44 -0.62 0.23 0.00 0.00 176.35 176.04 2khe n GLU 38 N 8.78 -0.05 -4.64 1.70 1.02 -1.26 -4.22 120.64 121.97 2khe n GLU 38 Ca 0.30 1.25 -0.23 0.00 -0.02 0.00 0.00 57.16 58.46 2khe n GLU 38 Cb 0.48 -2.27 -0.15 0.00 -0.02 0.00 0.00 31.44 29.48 2khe n GLU 38 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2khe s ASP 39 N -4.54 1.76 0.00 1.62 1.01 -1.26 -4.54 116.67 110.72 2khe s ASP 39 Ca -0.08 -0.30 0.15 0.00 0.71 0.00 0.00 52.55 53.02 2khe s ASP 39 Cb 0.31 -0.18 0.67 0.00 1.01 0.00 0.00 42.92 44.73 2khe s ASP 39 CO 0.72 0.16 1.44 -0.81 0.21 0.00 0.00 175.17 176.88 2khe n PRO 40 N 2.56 0.10 0.09 8.23 -0.04 -1.26 -2.56 135.00 142.13 2khe n PRO 40 Ca -0.15 0.20 -0.14 0.00 -0.04 0.00 0.00 63.50 63.38 2khe n PRO 40 Cb 0.55 -1.50 -0.13 0.00 -0.04 0.00 0.00 33.50 32.38 2khe n PRO 40 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2khe h ARG 41 N 0.00 0.22 -0.83 0.54 3.08 -1.95 -3.35 114.38 112.08 2khe h ARG 41 Ca 0.00 -0.37 0.09 0.00 0.07 0.00 0.00 59.98 59.77 2khe h ARG 41 Cb 0.20 0.14 -0.11 0.00 0.08 0.00 0.00 29.97 30.28 2khe h ARG 41 CO 0.00 1.17 -0.45 0.45 -1.07 0.00 0.00 179.97 180.07 2khe n SER 42 N -3.51 -0.80 -4.89 7.04 2.88 -1.06 -4.29 113.62 108.99 2khe n SER 42 Ca -0.07 1.48 -0.34 0.00 -1.33 0.00 0.00 58.87 58.61 2khe n SER 42 Cb 1.00 -0.23 -0.05 0.00 -0.75 0.00 0.00 64.21 64.18 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 -10.18 4.37 0.00 2.46 1.43 -1.26 -4.99 118.68 110.52 2khe s LEU 43 Ca -0.10 0.46 0.00 0.00 -1.03 0.00 0.00 54.13 53.45 2khe s LEU 43 Cb 0.11 -2.56 0.00 0.00 0.03 0.00 0.00 46.19 43.77 2khe s LEU 43 CO 0.54 0.28 0.00 0.61 0.23 0.00 0.00 176.35 178.01 2khe n GLY 44 N 1.17 0.34 3.11 -3.19 0.00 -1.26 -4.85 105.19 100.51 2khe n GLY 44 Ca -0.12 -1.95 -0.18 0.00 0.00 0.00 0.00 46.02 43.76 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 -1.46 0.78 0.98 1.61 -1.05 -0.31 -4.93 118.70 114.32 2khe s GLU 45 Ca 0.00 -0.70 -0.12 0.00 -0.15 0.00 0.00 54.97 53.99 2khe s GLU 45 Cb 0.00 -0.74 0.18 0.00 -0.44 0.00 0.00 34.13 33.13 2khe s GLU 45 CO 0.00 0.18 1.09 -1.25 0.95 0.00 0.00 175.26 176.23 2khe s PRO 46 N -1.15 0.57 0.03 -4.83 0.04 -1.26 -1.72 135.00 126.67 2khe s PRO 46 Ca -0.01 0.58 0.09 0.00 0.04 0.00 0.00 61.00 61.70 2khe s PRO 46 Cb -0.08 -1.75 -0.03 0.00 0.04 0.00 0.00 34.50 32.69 2khe s PRO 46 CO 0.01 -2.65 -0.26 -1.17 0.04 0.00 0.00 177.00 172.97 2khe s LEU 47 N -6.42 2.13 0.09 -3.56 2.96 -0.65 -4.85 118.68 108.38 2khe s LEU 47 Ca 0.65 -0.55 0.09 0.00 -0.22 0.00 0.00 54.13 54.10 2khe s LEU 47 Cb -0.18 -1.29 -0.03 0.00 0.50 0.00 0.00 46.19 45.18 2khe s LEU 47 CO 0.57 0.27 -0.23 0.00 -1.32 0.00 0.00 176.35 175.65 2khe s ARG 48 N -1.05 1.34 0.00 1.98 3.03 -1.26 -4.51 118.95 118.49 2khe s ARG 48 Ca 0.11 -1.16 0.00 0.00 2.03 0.00 0.00 55.73 56.71 2khe s ARG 48 Cb -0.10 -1.63 0.00 0.00 -1.03 0.00 0.00 34.95 32.19 2khe s ARG 48 CO 0.01 0.40 0.00 0.41 -1.13 0.00 0.00 175.30 174.99 2khe n GLY 49 N 1.29 1.85 0.00 3.88 0.00 -1.26 -4.98 105.19 105.96 2khe n GLY 49 Ca -0.18 -0.23 0.07 0.00 0.00 0.00 0.00 46.02 45.68 2khe n GLY 49 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2khe n PRO 50 N -0.29 0.17 -2.31 1.61 -0.04 -1.26 -2.74 135.00 130.14 2khe n PRO 50 Ca 0.00 0.16 -0.05 0.00 -0.04 0.00 0.00 63.50 63.57 2khe n PRO 50 Cb 0.00 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.01 2khe n PRO 50 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2khe n GLU 51 N -1.32 1.96 -3.71 0.54 0.28 -1.26 -5.07 120.64 112.06 2khe n GLU 51 Ca 0.06 -3.46 -0.14 0.00 -0.16 0.00 0.00 57.16 53.47 2khe n GLU 51 Cb 0.13 -1.56 -0.08 0.00 1.43 0.00 0.00 31.44 31.36 2khe n GLU 51 CO 0.00 0.00 0.00 -0.51 -0.16 0.00 0.00 177.13 176.46 2khe s LEU 52 N -3.20 0.57 0.00 -1.84 1.43 -1.11 -5.14 118.68 109.39 2khe s LEU 52 Ca 0.35 0.14 0.00 0.00 -1.03 0.00 0.00 54.13 53.59 2khe s LEU 52 Cb 0.36 1.53 0.00 0.00 0.03 0.00 0.00 46.19 48.10 2khe s LEU 52 CO -0.04 -0.52 0.00 0.61 0.23 0.00 0.00 176.35 176.63 2khe n GLY 53 N 1.05 0.58 2.82 -3.19 0.00 -1.26 -4.60 105.19 100.59 2khe n GLY 53 Ca -0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.52 2khe n GLY 53 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2khe s ARG 54 N 0.83 0.99 -0.16 1.61 1.70 -1.26 -4.89 118.95 117.77 2khe s ARG 54 Ca 0.00 -1.20 0.00 0.00 -0.47 0.00 0.00 55.73 54.07 2khe s ARG 54 Cb 0.00 -2.34 0.03 0.00 -0.57 0.00 0.00 34.95 32.07 2khe s ARG 54 CO 0.00 -0.90 -0.13 -0.06 -1.08 0.00 0.00 175.30 173.12 2khe s PHE 55 N 1.45 2.23 0.09 5.89 0.08 -1.26 -4.47 117.98 121.98 2khe s PHE 55 Ca 0.07 -1.31 -0.11 0.00 0.12 0.00 0.00 56.93 55.70 2khe s PHE 55 Cb -0.18 -1.61 -0.06 0.00 -0.57 0.00 0.00 43.02 40.61 2khe s PHE 55 CO -0.18 -0.69 0.43 -0.46 -0.10 0.00 0.00 175.22 174.22 2khe s TRP 56 N 1.47 3.60 -0.01 0.36 -0.11 -1.02 -1.64 118.94 121.58 2khe s TRP 56 Ca 0.03 0.85 0.06 0.00 1.22 0.00 0.00 56.10 58.26 2khe s TRP 56 Cb -0.14 -2.20 -0.01 0.00 -1.50 0.00 0.00 33.47 29.62 2khe s TRP 56 CO -0.10 0.51 -0.18 0.15 -4.62 0.00 0.00 176.95 172.71 2khe s LYS 57 N -1.87 1.43 0.35 5.86 1.02 -0.70 -1.55 119.74 124.29 2khe s LYS 57 Ca 0.33 -0.65 0.08 0.00 0.02 0.00 0.00 55.97 55.75 2khe s LYS 57 Cb -0.14 -1.39 -0.04 0.00 -0.52 0.00 0.00 37.83 35.74 2khe s LYS 57 CO 0.18 0.38 0.21 0.71 -0.92 0.00 0.00 175.35 175.91 2khe s TYR 58 N -0.44 2.76 -0.08 3.18 2.02 0.49 -1.16 117.35 124.13 2khe s TYR 58 Ca 0.07 -0.38 0.01 0.00 -0.37 0.00 0.00 57.07 56.40 2khe s TYR 58 Cb -0.07 -1.75 0.02 0.00 -0.40 0.00 0.00 41.96 39.76 2khe s TYR 58 CO -0.01 0.25 -0.10 -0.98 -1.57 0.00 0.00 175.55 173.14 2khe s ARG 59 N -3.92 1.59 -0.70 -0.62 1.04 -1.26 -2.02 118.95 113.06 2khe s ARG 59 Ca 0.40 -0.34 0.05 0.00 -1.04 0.00 0.00 55.73 54.79 2khe s ARG 59 Cb -0.03 -1.43 0.17 0.00 -2.04 0.00 0.00 34.95 31.62 2khe s ARG 59 CO 0.24 -0.08 0.51 0.28 -0.04 0.00 0.00 175.30 176.21 2khe n VAL 60 N 4.19 1.65 0.00 4.99 0.31 -0.23 -4.97 118.33 124.27 2khe n VAL 60 Ca -0.20 -4.88 0.00 0.00 -0.01 0.00 0.00 64.34 59.26 2khe n VAL 60 Cb 0.51 -2.18 0.00 0.00 -0.91 0.00 0.00 33.84 31.26 2khe n VAL 60 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2khe n GLY 61 N 1.91 0.07 2.58 2.92 0.00 -1.26 -2.11 105.19 109.31 2khe n GLY 61 Ca 0.20 0.45 -0.11 0.00 0.00 0.00 0.00 46.02 46.57 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 0.74 2.60 -3.67 1.61 8.00 -1.26 -5.07 116.55 119.50 2khe n ASP 62 Ca 0.00 -2.80 -0.15 0.00 0.71 0.00 0.00 54.79 52.55 2khe n ASP 62 Cb 0.00 -0.47 -0.08 0.00 -0.02 0.00 0.00 41.12 40.55 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 -3.52 -0.40 -0.08 1.24 1.51 -0.89 -3.80 117.35 111.41 2khe s TYR 63 Ca 0.34 0.71 0.04 0.00 -1.01 0.00 0.00 57.07 57.15 2khe s TYR 63 Cb 0.39 0.22 -0.01 0.00 -0.11 0.00 0.00 41.96 42.45 2khe s TYR 63 CO -0.02 -0.45 -0.20 1.03 -1.11 0.00 0.00 175.55 174.80 2khe s ARG 64 N -1.07 2.80 -0.21 -0.62 1.81 -0.13 -1.07 118.95 120.46 2khe s ARG 64 Ca -0.11 -0.80 0.01 0.00 -1.72 0.00 0.00 55.73 53.11 2khe s ARG 64 Cb -0.03 -2.34 0.05 0.00 -0.45 0.00 0.00 34.95 32.18 2khe s ARG 64 CO 0.06 0.37 -0.08 -0.51 -0.68 0.00 0.00 175.30 174.45 2khe s LEU 65 N -0.10 2.42 -0.56 2.53 1.43 -0.86 -2.18 118.68 121.37 2khe s LEU 65 Ca -0.04 -1.01 -0.17 0.00 -1.03 0.00 0.00 54.13 51.88 2khe s LEU 65 Cb -0.14 -1.22 0.11 0.00 0.03 0.00 0.00 46.19 44.97 2khe s LEU 65 CO 0.04 -0.18 0.59 -0.63 0.23 0.00 0.00 176.35 176.40 2khe s ILE 66 N 1.39 5.03 0.39 -0.59 1.09 -0.59 -0.38 121.20 127.54 2khe s ILE 66 Ca -0.03 -1.23 0.08 0.00 -1.10 0.00 0.00 60.65 58.36 2khe s ILE 66 Cb -0.17 -4.40 -0.04 0.00 -1.06 0.00 0.00 42.46 36.79 2khe s ILE 66 CO -0.07 -0.97 0.23 0.00 -0.10 0.00 0.00 174.94 174.03 2khe s HIS 68 N -2.51 3.17 -0.31 0.00 2.46 0.89 -2.42 115.29 116.56 2khe s HIS 68 Ca 0.42 -1.78 -0.29 0.00 0.47 0.00 0.00 55.06 53.88 2khe s HIS 68 Cb -0.00 -2.06 0.01 0.00 -0.13 0.00 0.00 32.58 30.41 2khe s HIS 68 CO 0.24 -0.78 1.10 0.42 -2.47 0.00 0.00 174.74 173.25 2khe s ILE 69 N 1.27 4.49 -0.53 0.89 1.01 -1.26 -2.01 121.20 125.05 2khe s ILE 69 Ca -0.03 1.72 -0.09 0.00 0.00 0.00 0.00 60.65 62.25 2khe s ILE 69 Cb -0.18 -4.38 0.14 0.00 0.01 0.00 0.00 42.46 38.05 2khe s ILE 69 CO -0.03 -0.45 0.41 -1.10 0.00 0.00 0.00 174.94 173.76 2khe s GLN 70 N 3.65 2.61 0.30 2.79 -0.21 -0.54 -4.94 119.66 123.32 2khe s GLN 70 Ca 0.46 -1.96 -0.00 0.00 0.02 0.00 0.00 55.36 53.88 2khe s GLN 70 Cb -0.13 -3.95 0.50 0.00 1.00 0.00 0.00 33.01 30.43 2khe s GLN 70 CO 0.15 -1.20 1.92 -0.44 -2.12 0.00 0.00 175.29 173.60 2khe h ASP 71 N 8.16 0.93 -0.74 5.90 5.19 -1.94 0.07 116.42 133.99 2khe h ASP 71 Ca -0.15 0.00 0.07 0.00 -0.62 0.00 0.00 57.03 56.34 2khe h ASP 71 Cb 1.05 -0.20 -0.09 0.00 0.18 0.00 0.00 39.33 40.27 2khe h ASP 71 CO 0.83 0.61 -0.41 0.54 -3.12 0.00 0.00 179.24 177.68 2khe n ARG 72 N -4.48 -0.30 -0.67 3.56 1.74 -1.26 -0.79 116.66 114.47 2khe n ARG 72 Ca 0.13 1.12 0.03 0.00 -0.77 0.00 0.00 57.85 58.36 2khe n ARG 72 Cb 0.17 -1.64 0.20 0.00 -1.02 0.00 0.00 32.46 30.17 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 -4.95 1.67 -3.93 5.56 4.71 -1.13 -4.96 120.64 117.62 2khe n GLU 73 Ca 0.03 -3.30 -0.31 0.00 -0.01 0.00 0.00 57.16 53.56 2khe n GLU 73 Cb 0.21 -1.67 -0.07 0.00 -1.01 0.00 0.00 31.44 28.90 2khe n GLU 73 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 2khe n ALA 74 N -1.11 -1.20 -2.61 0.62 0.00 0.03 -4.79 120.51 111.45 2khe n ALA 74 Ca 0.22 -0.21 -0.32 0.00 0.00 0.00 0.00 53.44 53.13 2khe n ALA 74 Cb 0.76 -1.61 -0.16 0.00 0.00 0.00 0.00 19.45 18.45 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 -3.16 2.31 -0.13 0.00 2.01 -0.70 -2.79 115.64 113.17 2khe s THR 75 Ca 0.48 -0.99 -0.06 0.00 0.31 0.00 0.00 61.69 61.44 2khe s THR 75 Cb -0.28 -1.85 -0.04 0.00 0.01 0.00 0.00 72.50 70.34 2khe s THR 75 CO 0.81 0.57 0.06 -0.69 -0.69 0.00 0.00 174.62 174.69 2khe s VAL 76 N -0.34 4.83 -0.17 3.82 1.01 -0.63 -1.47 120.40 127.45 2khe s VAL 76 Ca 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 61.98 61.97 2khe s VAL 76 Cb -0.12 -3.11 0.04 0.00 0.00 0.00 0.00 36.38 33.18 2khe s VAL 76 CO 0.02 0.55 -0.08 -0.22 0.00 0.00 0.00 175.10 175.38 2khe s LEU 77 N -0.42 1.85 0.29 3.92 2.96 -0.85 -0.45 118.68 125.97 2khe s LEU 77 Ca 0.10 -0.72 -0.30 0.00 -0.22 0.00 0.00 54.13 52.98 2khe s LEU 77 Cb -0.12 -1.04 -0.11 0.00 0.50 0.00 0.00 46.19 45.42 2khe s LEU 77 CO 0.02 -0.16 1.56 -0.69 -1.32 0.00 0.00 176.35 175.75 2khe s VAL 78 N 1.54 2.20 -0.18 1.68 1.01 -0.61 -0.08 120.40 125.96 2khe s VAL 78 Ca 0.00 0.17 -0.06 0.00 0.00 0.00 0.00 61.98 62.09 2khe s VAL 78 Cb -0.15 -3.11 -0.09 0.00 0.00 0.00 0.00 36.38 33.03 2khe s VAL 78 CO -0.08 0.03 -0.21 0.18 0.00 0.00 0.00 175.10 175.02 2khe n LEU 79 N 2.16 1.74 -4.11 3.92 4.77 0.11 -1.80 117.00 123.79 2khe n LEU 79 Ca 0.08 0.13 -0.10 0.00 -0.03 0.00 0.00 56.01 56.09 2khe n LEU 79 Cb 0.38 -0.55 -0.10 0.00 -2.33 0.00 0.00 43.42 40.82 2khe n LEU 79 CO 0.63 0.49 -0.38 -0.13 -1.33 0.00 0.00 177.39 176.67 2khe s ARG 80 N -2.33 0.66 -0.21 3.23 1.81 -0.08 -4.22 118.95 117.80 2khe s ARG 80 Ca -0.24 -1.11 -0.05 0.00 -1.72 0.00 0.00 55.73 52.61 2khe s ARG 80 Cb 0.09 -0.07 0.11 0.00 -0.45 0.00 0.00 34.95 34.62 2khe s ARG 80 CO 0.34 -0.03 0.37 0.54 -0.68 0.00 0.00 175.30 175.83 2khe s VAL 81 N -3.04 -0.58 0.12 3.52 0.11 -1.26 -1.54 120.40 117.73 2khe s VAL 81 Ca 0.03 0.06 -0.25 0.00 -2.93 0.00 0.00 61.98 58.90 2khe s VAL 81 Cb 0.01 -0.70 0.07 0.00 -1.53 0.00 0.00 36.38 34.23 2khe s VAL 81 CO -0.05 -0.03 0.62 -0.83 -3.33 0.00 0.00 175.10 171.48 2khe s GLY 82 N 2.54 -0.61 0.26 6.54 0.00 -0.93 -4.60 107.32 110.52 2khe s GLY 82 Ca 0.06 0.66 -0.31 0.00 0.00 0.00 0.00 44.72 45.13 2khe s GLY 82 CO -0.13 0.32 1.62 -1.58 0.00 0.00 0.00 173.10 173.32 2khe s HIS 83 N -3.24 2.82 0.09 1.90 5.65 -1.26 -0.96 115.29 120.29 2khe s HIS 83 Ca -0.01 0.67 -0.18 0.00 0.25 0.00 0.00 55.06 55.79 2khe s HIS 83 Cb -0.01 -4.07 -0.04 0.00 -1.18 0.00 0.00 32.58 27.28 2khe s HIS 83 CO -0.08 -3.73 1.00 0.00 -0.65 0.00 0.00 174.74 171.28 2khe n ALA 84 N 2.73 -0.37 -0.06 1.58 0.00 -1.25 0.58 120.51 123.73 2khe n ALA 84 Ca 0.10 0.49 -0.07 0.00 0.00 0.00 0.00 53.44 53.96 2khe n ALA 84 Cb 0.37 -0.02 -0.01 0.00 0.00 0.00 0.00 19.45 19.78 2khe n ALA 84 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 2khe h ARG 85 N 0.00 -0.04 0.19 0.00 2.43 -1.88 -2.81 114.38 112.27 2khe h ARG 85 Ca 0.09 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.26 2khe h ARG 85 Cb 0.24 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.79 2khe h ARG 85 CO -0.54 -0.03 -0.19 0.22 -1.51 0.00 0.00 179.97 177.92 2khe h ASP 86 N -0.04 -0.53 0.00 -3.80 3.58 -0.21 -3.26 116.42 112.16 2khe h ASP 86 Ca 0.13 0.04 0.00 0.00 0.42 0.00 0.00 57.03 57.62 2khe h ASP 86 Cb 0.23 0.17 0.00 0.00 1.72 0.00 0.00 39.33 41.46 2khe h ASP 86 CO -0.28 -0.26 0.00 0.52 -2.88 0.00 0.00 179.24 176.34 2khe n VAL 87 N -3.50 0.00 -3.62 2.25 0.31 0.11 -4.77 118.33 109.12 2khe n VAL 87 Ca -0.05 0.92 -0.11 0.00 -0.01 0.00 0.00 64.34 65.10 2khe n VAL 87 Cb 0.18 -1.28 -0.07 0.00 -0.91 0.00 0.00 33.84 31.76 2khe n VAL 87 CO 0.00 0.00 0.00 -0.72 -1.32 0.00 0.00 176.83 174.79 2khe s TYR 88 N -2.23 -0.51 -0.95 3.52 -0.85 -1.07 -5.11 117.35 110.15 2khe s TYR 88 Ca 0.00 1.15 0.00 0.00 -0.52 0.00 0.00 57.07 57.70 2khe s TYR 88 Cb 0.00 0.37 0.00 0.00 0.38 0.00 0.00 41.96 42.71 2khe s TYR 88 CO 0.00 -0.30 0.24 -2.13 -1.52 0.00 0.00 175.55 171.84