#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 -1.06 3.92 3.17 0.00 -1.24 -4.83 105.19 105.15 2khe n GLY 2 Ca 0.00 0.30 -0.20 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.05 2.88 0.01 1.61 1.51 -1.26 -5.00 117.35 117.05 2khe s TYR 3 Ca 0.00 -0.35 -0.02 0.00 -1.01 0.00 0.00 57.07 55.69 2khe s TYR 3 Cb 0.00 -2.05 -0.04 0.00 -0.11 0.00 0.00 41.96 39.76 2khe s TYR 3 CO 0.00 -0.06 0.19 0.50 -1.11 0.00 0.00 175.55 175.07 2khe s ARG 4 N -4.14 3.44 -0.42 -0.62 3.52 -1.16 -4.84 118.95 114.72 2khe s ARG 4 Ca 0.46 -0.35 -0.16 0.00 -0.13 0.00 0.00 55.73 55.55 2khe s ARG 4 Cb -0.07 -3.08 0.03 0.00 -1.56 0.00 0.00 34.95 30.27 2khe s ARG 4 CO 0.29 0.66 0.36 0.42 -0.81 0.00 0.00 175.30 176.21 2khe s ILE 5 N -1.38 5.20 0.26 4.11 -1.09 -1.26 -0.53 121.20 126.52 2khe s ILE 5 Ca 0.29 -0.64 0.12 0.00 -2.23 0.00 0.00 60.65 58.19 2khe s ILE 5 Cb -0.13 -4.00 -0.05 0.00 -1.58 0.00 0.00 42.46 36.71 2khe s ILE 5 CO 0.21 -0.39 -0.20 -1.61 -1.23 0.00 0.00 174.94 171.72 2khe s GLU 6 N 1.81 1.63 -0.01 2.79 2.02 0.55 -4.99 118.70 122.51 2khe s GLU 6 Ca 0.07 -1.72 0.01 0.00 0.02 0.00 0.00 54.97 53.35 2khe s GLU 6 Cb -0.19 -1.74 0.00 0.00 0.10 0.00 0.00 34.13 32.30 2khe s GLU 6 CO 0.10 0.33 -0.04 -0.06 0.02 0.00 0.00 175.26 175.62 2khe s PHE 7 N -2.42 0.38 0.80 1.61 0.40 -1.26 -0.42 117.98 117.06 2khe s PHE 7 Ca 0.28 -0.07 -0.11 0.00 -0.60 0.00 0.00 56.93 56.44 2khe s PHE 7 Cb -0.05 -0.28 0.07 0.00 0.51 0.00 0.00 43.02 43.27 2khe s PHE 7 CO 0.14 -0.03 1.09 -0.51 0.70 0.00 0.00 175.22 176.60 2khe s ASP 8 N 0.10 4.33 0.03 1.36 1.01 -0.05 -4.82 116.67 118.63 2khe s ASP 8 Ca -0.01 1.68 0.15 0.00 0.71 0.00 0.00 52.55 55.09 2khe s ASP 8 Cb -0.04 -2.39 0.66 0.00 1.01 0.00 0.00 42.92 42.15 2khe s ASP 8 CO -0.00 -2.13 1.49 -0.81 0.21 0.00 0.00 175.17 173.93 2khe n PRO 9 N -3.57 0.03 -0.12 8.23 -0.04 -1.26 -2.01 135.00 136.25 2khe n PRO 9 Ca 0.08 0.28 -0.25 0.00 -0.04 0.00 0.00 63.50 63.57 2khe n PRO 9 Cb 0.54 -1.55 -0.10 0.00 -0.04 0.00 0.00 33.50 32.35 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 -1.60 0.57 -0.31 0.54 5.12 -1.26 -4.43 116.66 115.29 2khe n ARG 10 Ca 0.03 0.38 -0.04 0.00 -1.93 0.00 0.00 57.85 56.29 2khe n ARG 10 Cb 0.17 -1.58 0.08 0.00 -1.16 0.00 0.00 32.46 29.96 2khe n ARG 10 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2khe h ALA 11 N -0.82 1.06 -0.88 7.54 0.00 -1.65 -2.37 119.26 122.15 2khe h ALA 11 Ca -0.50 -0.12 0.17 0.00 0.00 0.00 0.00 54.91 54.46 2khe h ALA 11 Cb 1.42 -0.33 -0.16 0.00 0.00 0.00 0.00 17.79 18.71 2khe h ALA 11 CO -0.31 0.56 -0.26 1.49 0.00 0.00 0.00 179.25 180.74 2khe h GLU 12 N 1.15 -0.01 -0.13 0.00 4.22 -1.63 0.58 114.58 118.77 2khe h GLU 12 Ca 0.29 0.00 -0.18 0.00 0.08 0.00 0.00 59.36 59.56 2khe h GLU 12 Cb 0.01 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.27 2khe h GLU 12 CO -0.05 -0.01 -0.61 0.87 -2.18 0.00 0.00 179.01 177.03 2khe h LYS 13 N -0.01 0.64 -0.26 1.92 1.79 -1.73 -0.79 116.57 118.13 2khe h LYS 13 Ca 0.40 -0.52 0.07 0.00 -2.18 0.00 0.00 60.65 58.42 2khe h LYS 13 Cb 0.63 0.11 -0.01 0.00 -1.58 0.00 0.00 32.23 31.38 2khe h LYS 13 CO -0.90 1.14 0.19 0.93 -1.08 0.00 0.00 179.45 179.72 2khe h GLU 14 N 0.30 0.01 0.04 3.15 4.39 -0.29 -1.20 114.58 120.98 2khe h GLU 14 Ca -0.04 -0.00 -0.31 0.00 0.34 0.00 0.00 59.36 59.35 2khe h GLU 14 Cb 1.25 -0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.86 2khe h GLU 14 CO 0.13 0.01 -1.77 1.25 -1.16 0.00 0.00 179.01 177.46 2khe h LEU 15 N 0.01 0.12 -0.83 1.33 6.46 0.09 -3.36 115.31 119.12 2khe h LEU 15 Ca 0.12 -0.26 -0.03 0.00 -0.12 0.00 0.00 57.88 57.59 2khe h LEU 15 Cb 0.48 -0.04 -0.04 0.00 -0.73 0.00 0.00 40.66 40.34 2khe h LEU 15 CO -0.00 1.23 0.40 -0.33 -0.62 0.00 0.00 178.44 179.12 2khe h GLU 16 N 0.02 1.20 -0.69 1.25 5.08 -0.19 -2.44 114.58 118.81 2khe h GLU 16 Ca -0.32 -0.17 0.01 0.00 -1.00 0.00 0.00 59.36 57.87 2khe h GLU 16 Cb 2.02 -0.22 -0.03 0.00 0.50 0.00 0.00 28.75 31.02 2khe h GLU 16 CO 0.08 0.92 0.45 1.57 -1.00 0.00 0.00 179.01 181.04 2khe h LYS 17 N 1.19 0.92 -6.59 2.33 5.09 -1.41 -3.44 116.57 114.65 2khe h LYS 17 Ca 0.29 -0.06 -0.41 0.00 0.09 0.00 0.00 60.65 60.56 2khe h LYS 17 Cb 0.11 -0.21 0.21 0.00 0.10 0.00 0.00 32.23 32.45 2khe h LYS 17 CO -0.04 0.61 -0.86 1.28 -2.09 0.00 0.00 179.45 178.35 2khe n LEU 18 N -4.42 -2.05 -4.76 7.07 4.77 -0.92 -4.86 117.00 111.82 2khe n LEU 18 Ca 0.07 -0.23 -0.41 0.00 -0.03 0.00 0.00 56.01 55.42 2khe n LEU 18 Cb 0.04 -0.93 0.01 0.00 -2.33 0.00 0.00 43.42 40.21 2khe n LEU 18 CO 0.36 -3.20 1.08 -0.67 -1.33 0.00 0.00 177.39 173.63 2khe n ASP 19 N -1.98 3.46 -0.17 -1.43 2.03 -1.26 -4.80 116.55 112.40 2khe n ASP 19 Ca 0.02 1.18 -0.03 0.00 0.52 0.00 0.00 54.79 56.48 2khe n ASP 19 Cb 0.57 -1.60 0.07 0.00 -0.72 0.00 0.00 41.12 39.44 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 2.63 0.40 0.10 -0.67 2.47 -1.89 0.87 114.38 118.30 2khe h ARG 20 Ca -0.50 -0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.19 2khe h ARG 20 Cb 1.26 -0.09 -0.01 0.00 -1.65 0.00 0.00 29.97 29.48 2khe h ARG 20 CO 0.62 0.27 -0.08 1.49 0.56 0.00 0.00 179.97 182.83 2khe h GLU 21 N 0.42 -0.18 0.30 0.04 4.22 -2.00 -2.03 114.58 115.35 2khe h GLU 21 Ca 0.24 0.01 -0.01 0.00 0.08 0.00 0.00 59.36 59.69 2khe h GLU 21 Cb 0.23 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 2khe h GLU 21 CO -0.22 -0.12 -0.21 0.28 -2.18 0.00 0.00 179.01 176.56 2khe h VAL 22 N -0.19 0.56 -0.77 0.32 2.07 -1.84 -1.54 116.25 114.85 2khe h VAL 22 Ca -0.00 0.00 0.18 0.00 0.82 0.00 0.00 66.70 67.70 2khe h VAL 22 Cb 0.17 0.56 -0.13 0.00 -1.52 0.00 0.00 31.29 30.38 2khe h VAL 22 CO -0.01 0.00 0.11 0.00 0.02 0.00 0.00 177.57 177.69 2khe h ALA 23 N 0.16 0.94 -0.17 1.67 0.00 -0.75 0.11 119.26 121.22 2khe h ALA 23 Ca -0.03 0.21 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 2khe h ALA 23 Cb 0.43 0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 2khe h ALA 23 CO 0.01 -0.41 0.07 -0.09 0.00 0.00 0.00 179.25 178.84 2khe h ARG 24 N 0.18 0.25 -0.75 0.00 2.43 -1.05 -2.21 114.38 113.23 2khe h ARG 24 Ca 0.44 -0.04 0.09 0.00 -0.81 0.00 0.00 59.98 59.66 2khe h ARG 24 Cb 0.80 -0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 30.24 2khe h ARG 24 CO -0.61 0.31 0.40 -0.09 -1.51 0.00 0.00 179.97 178.46 2khe h ARG 25 N 0.13 0.65 0.44 0.20 2.43 -0.02 0.30 114.38 118.52 2khe h ARG 25 Ca 0.06 -0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.17 2khe h ARG 25 Cb 0.15 -0.15 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 2khe h ARG 25 CO -0.01 0.43 -0.21 0.82 -1.51 0.00 0.00 179.97 179.49 2khe h ILE 26 N 0.67 0.00 -0.85 1.20 2.04 -0.87 0.51 117.51 120.21 2khe h ILE 26 Ca 0.37 -0.03 0.17 0.00 1.00 0.00 0.00 64.86 66.37 2khe h ILE 26 Cb 0.36 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.38 2khe h ILE 26 CO -0.26 0.00 0.56 -0.07 0.00 0.00 0.00 178.15 178.38 2khe h LEU 27 N -0.63 0.46 -1.05 1.44 3.38 -1.28 0.32 115.31 117.95 2khe h LEU 27 Ca -0.06 0.04 -0.09 0.00 0.09 0.00 0.00 57.88 57.85 2khe h LEU 27 Cb 0.46 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 2khe h LEU 27 CO 0.10 0.21 -0.43 -0.09 0.09 0.00 0.00 178.44 178.33 2khe h ARG 28 N 0.48 0.00 0.08 1.13 2.43 -0.26 0.33 114.38 118.56 2khe h ARG 28 Ca 0.43 0.00 -0.25 0.00 -0.81 0.00 0.00 59.98 59.35 2khe h ARG 28 Cb 0.95 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.50 2khe h ARG 28 CO -0.17 0.43 -1.11 0.35 -1.51 0.00 0.00 179.97 177.96 2khe h PHE 29 N 0.00 0.46 0.08 2.20 3.57 0.19 -2.56 116.94 120.88 2khe h PHE 29 Ca -0.00 -0.30 -0.29 0.00 3.53 0.00 0.00 57.97 60.90 2khe h PHE 29 Cb 0.85 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.54 2khe h PHE 29 CO 0.00 1.19 -1.51 -0.07 -2.23 0.00 0.00 178.31 175.69 2khe h LEU 30 N 0.11 0.27 -0.12 0.59 3.38 -1.06 -1.07 115.31 117.40 2khe h LEU 30 Ca -0.10 -0.40 0.00 0.00 0.09 0.00 0.00 57.88 57.47 2khe h LEU 30 Cb 1.81 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 42.47 2khe h LEU 30 CO 0.18 1.33 0.00 -2.11 0.09 0.00 0.00 178.44 177.94 2khe n ARG 31 N -3.37 0.15 0.00 1.13 1.85 0.12 -2.38 116.66 114.16 2khe n ARG 31 Ca -0.15 0.20 0.00 0.00 -1.00 0.00 0.00 57.85 56.90 2khe n ARG 31 Cb 1.03 -1.70 0.00 0.00 -1.05 0.00 0.00 32.46 30.74 2khe n ARG 31 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 2khe n GLU 32 N -1.98 0.00 0.00 2.89 -0.58 -0.96 -4.34 120.64 115.67 2khe n GLU 32 Ca 0.05 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.79 2khe n GLU 32 Cb 0.34 -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 -2.41 0.00 -0.16 3.49 5.12 -0.41 -0.05 116.66 122.24 2khe n ARG 33 Ca 0.00 0.51 0.27 0.00 -1.93 0.00 0.00 57.85 56.69 2khe n ARG 33 Cb 0.00 -1.34 0.70 0.00 -1.16 0.00 0.00 32.46 30.66 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 0.03 1.55 2.07 -1.57 0.82 116.25 119.74 2khe h VAL 34 Ca 0.00 -0.02 -0.00 0.00 0.82 0.00 0.00 66.70 67.50 2khe h VAL 34 Cb 0.00 0.54 0.00 0.00 -1.52 0.00 0.00 31.29 30.31 2khe h VAL 34 CO 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 177.57 177.58 2khe h ALA 35 N 1.58 -0.05 0.00 1.67 0.00 -1.05 -3.09 119.26 118.33 2khe h ALA 35 Ca 0.41 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.17 2khe h ALA 35 Cb 1.57 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.37 2khe h ALA 35 CO -0.03 -0.38 -0.20 0.00 0.00 0.00 0.00 179.25 178.64 2khe h THR 36 N -0.33 0.00 -3.01 0.00 1.03 0.11 -3.24 112.91 107.46 2khe h THR 36 Ca -0.00 -0.66 -0.57 0.00 -0.01 0.00 0.00 66.41 65.17 2khe h THR 36 Cb 0.31 1.54 -0.04 0.00 -1.07 0.00 0.00 68.15 68.88 2khe h THR 36 CO 0.01 0.00 1.15 -0.76 -0.01 0.00 0.00 175.52 175.90 2khe s LEU 37 N -4.99 3.53 0.35 0.00 1.43 0.27 -4.46 118.68 114.81 2khe s LEU 37 Ca 0.08 0.91 0.24 0.00 -1.03 0.00 0.00 54.13 54.33 2khe s LEU 37 Cb 0.10 -3.46 1.23 0.00 0.03 0.00 0.00 46.19 44.09 2khe s LEU 37 CO 0.66 -1.57 1.33 -0.62 0.23 0.00 0.00 176.35 176.37 2khe n GLU 38 N 8.27 -0.04 -4.22 1.70 4.71 -1.26 -4.20 120.64 125.61 2khe n GLU 38 Ca 0.18 1.10 -0.17 0.00 -0.01 0.00 0.00 57.16 58.27 2khe n GLU 38 Cb 0.48 -2.10 -0.14 0.00 -1.01 0.00 0.00 31.44 28.67 2khe n GLU 38 CO 0.00 0.00 0.00 0.34 0.09 0.00 0.00 177.13 177.56 2khe s ASP 39 N -4.41 0.81 0.00 1.62 2.15 -1.26 -4.58 116.67 111.01 2khe s ASP 39 Ca -0.07 -0.17 0.15 0.00 0.43 0.00 0.00 52.55 52.89 2khe s ASP 39 Cb 0.27 -0.08 0.75 0.00 -0.30 0.00 0.00 42.92 43.56 2khe s ASP 39 CO 0.68 0.05 1.41 -0.81 -0.17 0.00 0.00 175.17 176.33 2khe n PRO 40 N 2.74 0.21 0.11 4.34 -0.04 -1.26 -2.65 135.00 138.46 2khe n PRO 40 Ca -0.14 0.14 -0.19 0.00 -0.04 0.00 0.00 63.50 63.27 2khe n PRO 40 Cb 0.57 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.40 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 0.40 -0.73 0.54 3.08 -1.95 -3.35 114.38 112.37 2khe h ARG 41 Ca 0.00 -0.64 0.09 0.00 0.07 0.00 0.00 59.98 59.50 2khe h ARG 41 Cb 0.14 0.23 -0.10 0.00 0.08 0.00 0.00 29.97 30.32 2khe h ARG 41 CO 0.00 1.29 -0.36 0.45 -1.07 0.00 0.00 179.97 180.29 2khe n SER 42 N -3.64 -0.62 -4.74 7.04 2.88 -1.09 -4.14 113.62 109.31 2khe n SER 42 Ca -0.11 1.28 -0.36 0.00 -1.33 0.00 0.00 58.87 58.35 2khe n SER 42 Cb 1.03 -0.23 -0.08 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 -9.99 3.94 0.00 2.46 1.43 -1.26 -5.01 118.68 110.25 2khe s LEU 43 Ca -0.09 0.25 0.00 0.00 -1.03 0.00 0.00 54.13 53.26 2khe s LEU 43 Cb 0.11 -1.95 0.00 0.00 0.03 0.00 0.00 46.19 44.39 2khe s LEU 43 CO 0.49 0.34 0.00 0.61 0.23 0.00 0.00 176.35 178.02 2khe n GLY 44 N 2.41 1.24 3.02 -3.19 0.00 -1.26 -4.87 105.19 102.54 2khe n GLY 44 Ca -0.19 -2.22 -0.16 0.00 0.00 0.00 0.00 46.02 43.46 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 -1.33 0.55 1.06 1.61 -1.05 0.41 -4.97 118.70 114.98 2khe s GLU 45 Ca 0.00 -0.44 -0.14 0.00 -0.15 0.00 0.00 54.97 54.24 2khe s GLU 45 Cb 0.00 -0.47 0.22 0.00 -0.44 0.00 0.00 34.13 33.43 2khe s GLU 45 CO 0.00 0.12 1.10 -1.25 0.95 0.00 0.00 175.26 176.18 2khe s PRO 46 N -0.68 -0.05 -0.01 -4.83 0.04 -1.26 -2.05 135.00 126.15 2khe s PRO 46 Ca -0.01 0.35 0.03 0.00 0.04 0.00 0.00 61.00 61.40 2khe s PRO 46 Cb -0.05 -1.70 -0.03 0.00 0.04 0.00 0.00 34.50 32.76 2khe s PRO 46 CO 0.00 -3.02 -0.06 -1.17 0.04 0.00 0.00 177.00 172.79 2khe s LEU 47 N -6.60 3.20 -0.16 -3.56 2.96 -1.12 -4.82 118.68 108.58 2khe s LEU 47 Ca 0.67 -0.10 -0.00 0.00 -0.22 0.00 0.00 54.13 54.47 2khe s LEU 47 Cb -0.17 -1.80 0.04 0.00 0.50 0.00 0.00 46.19 44.76 2khe s LEU 47 CO 0.57 0.30 -0.07 -0.60 -1.32 0.00 0.00 176.35 175.24 2khe s ARG 48 N -1.29 1.59 0.02 1.98 3.00 -1.26 -4.83 118.95 118.15 2khe s ARG 48 Ca 0.16 -0.52 -0.28 0.00 -1.00 0.00 0.00 55.73 54.09 2khe s ARG 48 Cb -0.11 -2.00 0.09 0.00 0.00 0.00 0.00 34.95 32.93 2khe s ARG 48 CO 0.06 -0.39 0.79 0.20 0.00 0.00 0.00 175.30 175.96 2khe s GLY 49 N 1.60 -0.50 0.04 8.12 0.00 -1.26 -5.05 107.32 110.28 2khe s GLY 49 Ca 0.01 1.03 -0.20 0.00 0.00 0.00 0.00 44.72 45.57 2khe s GLY 49 CO -0.08 0.46 1.35 -0.56 0.00 0.00 0.00 173.10 174.26 2khe h PRO 50 N 2.21 0.37 0.00 2.90 0.13 -1.99 -3.39 132.00 132.22 2khe h PRO 50 Ca -0.26 -0.20 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 2khe h PRO 50 Cb 1.24 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.38 2khe h PRO 50 CO 0.34 0.76 -0.52 0.39 -0.23 0.00 0.00 178.00 178.73 2khe n GLU 51 N -4.54 0.41 -1.04 0.86 1.02 -1.26 -4.96 120.64 111.12 2khe n GLU 51 Ca -0.06 0.44 -0.35 0.00 -0.02 0.00 0.00 57.16 57.17 2khe n GLU 51 Cb 0.37 -1.53 -0.02 0.00 -0.02 0.00 0.00 31.44 30.25 2khe n GLU 51 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 2khe n LEU 52 N -4.30 -1.27 0.00 -4.62 4.77 -1.26 -4.97 117.00 105.35 2khe n LEU 52 Ca -0.07 0.79 0.00 0.00 -0.03 0.00 0.00 56.01 56.70 2khe n LEU 52 Cb 0.27 -0.71 0.00 0.00 -2.33 0.00 0.00 43.42 40.65 2khe n LEU 52 CO 0.11 -2.51 0.00 0.61 -1.33 0.00 0.00 177.39 174.27 2khe n GLY 53 N 1.59 0.93 3.25 -0.72 0.00 -1.26 -4.65 105.19 104.33 2khe n GLY 53 Ca 0.12 -0.55 -0.43 0.00 0.00 0.00 0.00 46.02 45.16 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 1.53 2.78 -0.08 1.61 3.52 -1.26 -4.86 118.95 122.19 2khe s ARG 54 Ca 0.00 -1.86 0.03 0.00 -0.13 0.00 0.00 55.73 53.77 2khe s ARG 54 Cb 0.00 -4.10 0.01 0.00 -1.56 0.00 0.00 34.95 29.30 2khe s ARG 54 CO 0.00 -1.25 -0.17 -0.06 -0.81 0.00 0.00 175.30 173.01 2khe s PHE 55 N 1.25 1.89 -0.18 5.12 0.08 -1.26 -4.80 117.98 120.07 2khe s PHE 55 Ca 0.07 -0.75 -0.08 0.00 0.12 0.00 0.00 56.93 56.28 2khe s PHE 55 Cb -0.26 -1.33 -0.04 0.00 -0.57 0.00 0.00 43.02 40.82 2khe s PHE 55 CO -0.00 -0.35 0.10 -0.46 -0.10 0.00 0.00 175.22 174.41 2khe s TRP 56 N 0.59 3.38 0.35 0.36 -0.11 -0.93 -2.78 118.94 119.80 2khe s TRP 56 Ca -0.15 0.27 0.09 0.00 1.22 0.00 0.00 56.10 57.53 2khe s TRP 56 Cb -0.16 -2.08 -0.07 0.00 -1.50 0.00 0.00 33.47 29.66 2khe s TRP 56 CO 0.05 0.32 -0.09 -1.59 -4.62 0.00 0.00 176.95 171.03 2khe s LYS 57 N 0.10 1.83 0.16 5.86 0.00 -0.87 -1.29 119.74 125.53 2khe s LYS 57 Ca 0.08 -1.94 0.07 0.00 0.00 0.00 0.00 55.97 54.18 2khe s LYS 57 Cb -0.12 -1.71 -0.04 0.00 0.00 0.00 0.00 37.83 35.96 2khe s LYS 57 CO -0.00 0.13 -0.16 0.71 0.00 0.00 0.00 175.35 176.03 2khe s TYR 58 N -2.61 1.65 -0.18 1.78 1.51 -0.10 -0.45 117.35 118.95 2khe s TYR 58 Ca 0.33 -0.53 0.00 0.00 -1.01 0.00 0.00 57.07 55.86 2khe s TYR 58 Cb 0.03 -0.82 0.01 0.00 -0.11 0.00 0.00 41.96 41.07 2khe s TYR 58 CO 0.17 0.27 -0.17 0.50 -1.11 0.00 0.00 175.55 175.21 2khe s ARG 59 N -2.97 3.11 -0.52 -0.62 3.52 -1.26 -2.09 118.95 118.11 2khe s ARG 59 Ca 0.15 -0.78 0.03 0.00 -0.13 0.00 0.00 55.73 55.00 2khe s ARG 59 Cb -0.04 -2.63 0.15 0.00 -1.56 0.00 0.00 34.95 30.86 2khe s ARG 59 CO 0.05 -0.13 0.32 0.08 -0.81 0.00 0.00 175.30 174.81 2khe s VAL 60 N 1.15 1.90 0.00 7.11 1.01 -0.81 -4.95 120.40 125.81 2khe s VAL 60 Ca 0.01 -3.17 0.00 0.00 0.00 0.00 0.00 61.98 58.82 2khe s VAL 60 Cb -0.14 -2.30 0.00 0.00 0.00 0.00 0.00 36.38 33.94 2khe s VAL 60 CO -0.07 -0.95 0.00 0.61 0.00 0.00 0.00 175.10 174.69 2khe n GLY 61 N 2.96 0.73 2.43 4.51 0.00 -1.26 -2.18 105.19 112.39 2khe n GLY 61 Ca 0.13 0.50 -0.14 0.00 0.00 0.00 0.00 46.02 46.52 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 4.43 3.34 -3.78 1.61 9.92 -1.26 -5.03 116.55 125.78 2khe n ASP 62 Ca 0.00 -3.00 -0.13 0.00 -0.53 0.00 0.00 54.79 51.14 2khe n ASP 62 Cb 0.00 -0.42 -0.12 0.00 -0.64 0.00 0.00 41.12 39.94 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 -3.64 -0.27 -0.12 1.24 1.51 -0.92 -2.41 117.35 112.74 2khe s TYR 63 Ca 0.40 0.65 -0.04 0.00 -1.01 0.00 0.00 57.07 57.06 2khe s TYR 63 Cb 0.38 0.07 -0.04 0.00 -0.11 0.00 0.00 41.96 42.27 2khe s TYR 63 CO -0.01 -0.15 0.03 1.03 -1.11 0.00 0.00 175.55 175.34 2khe s ARG 64 N 0.39 3.39 -0.28 -0.62 1.81 0.06 -1.92 118.95 121.78 2khe s ARG 64 Ca -0.02 -0.37 0.02 0.00 -1.72 0.00 0.00 55.73 53.63 2khe s ARG 64 Cb -0.04 -2.96 0.07 0.00 -0.45 0.00 0.00 34.95 31.57 2khe s ARG 64 CO -0.02 0.54 -0.02 -0.51 -0.68 0.00 0.00 175.30 174.61 2khe s LEU 65 N -0.41 3.33 -0.60 2.53 1.43 -0.89 -2.09 118.68 121.99 2khe s LEU 65 Ca 0.08 -1.54 -0.23 0.00 -1.03 0.00 0.00 54.13 51.41 2khe s LEU 65 Cb -0.12 -1.36 0.06 0.00 0.03 0.00 0.00 46.19 44.80 2khe s LEU 65 CO 0.02 -0.28 0.91 -0.63 0.23 0.00 0.00 176.35 176.60 2khe s ILE 66 N 1.22 4.43 0.33 -0.59 -1.09 -0.48 -0.93 121.20 124.09 2khe s ILE 66 Ca -0.00 -0.14 0.09 0.00 -2.23 0.00 0.00 60.65 58.37 2khe s ILE 66 Cb -0.19 -4.58 -0.05 0.00 -1.58 0.00 0.00 42.46 36.06 2khe s ILE 66 CO -0.08 -1.24 0.04 0.00 -1.23 0.00 0.00 174.94 172.43 2khe s HIS 68 N -2.49 3.38 -0.15 0.00 2.46 0.11 -2.18 115.29 116.42 2khe s HIS 68 Ca 0.35 -2.55 -0.29 0.00 0.47 0.00 0.00 55.06 53.03 2khe s HIS 68 Cb -0.01 -2.31 -0.01 0.00 -0.13 0.00 0.00 32.58 30.12 2khe s HIS 68 CO 0.20 -0.90 1.11 0.42 -2.47 0.00 0.00 174.74 173.09 2khe s ILE 69 N 1.05 4.55 -0.30 0.89 1.01 -1.26 -2.03 121.20 125.11 2khe s ILE 69 Ca -0.00 1.86 -0.07 0.00 0.00 0.00 0.00 60.65 62.44 2khe s ILE 69 Cb -0.19 -4.20 0.01 0.00 0.01 0.00 0.00 42.46 38.09 2khe s ILE 69 CO -0.07 -0.09 0.08 -1.10 0.00 0.00 0.00 174.94 173.76 2khe s GLN 70 N 2.79 3.09 0.01 2.79 1.11 0.49 -4.98 119.66 124.96 2khe s GLN 70 Ca 0.49 -0.86 -0.22 0.00 0.01 0.00 0.00 55.36 54.79 2khe s GLN 70 Cb -0.19 -3.38 -0.12 0.00 -1.01 0.00 0.00 33.01 28.31 2khe s GLN 70 CO 0.14 -0.44 1.05 -0.44 0.01 0.00 0.00 175.29 175.60 2khe h ASP 71 N 8.24 -0.66 -0.83 5.90 5.19 -1.94 1.90 116.42 134.21 2khe h ASP 71 Ca -0.31 0.02 0.20 0.00 -0.62 0.00 0.00 57.03 56.32 2khe h ASP 71 Cb 1.13 0.17 -0.13 0.00 0.18 0.00 0.00 39.33 40.68 2khe h ASP 71 CO 0.60 -0.36 0.21 -0.09 -3.12 0.00 0.00 179.24 176.48 2khe h ARG 72 N -1.00 0.23 -0.01 3.56 2.43 -1.98 0.75 114.38 118.36 2khe h ARG 72 Ca -0.08 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.08 2khe h ARG 72 Cb 0.60 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.10 2khe h ARG 72 CO 0.13 0.15 -0.14 0.39 -1.51 0.00 0.00 179.97 178.99 2khe n GLU 73 N -5.20 1.36 -4.15 0.20 -0.58 -1.21 -4.94 120.64 106.12 2khe n GLU 73 Ca 0.18 -0.87 -0.31 0.00 -0.42 0.00 0.00 57.16 55.74 2khe n GLU 73 Cb 0.59 -1.48 -0.08 0.00 -0.57 0.00 0.00 31.44 29.89 2khe n GLU 73 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2khe n ALA 74 N -0.07 -1.60 -2.87 0.62 0.00 0.63 -4.89 120.51 112.34 2khe n ALA 74 Ca 0.15 -0.31 -0.13 0.00 0.00 0.00 0.00 53.44 53.16 2khe n ALA 74 Cb 0.38 -1.26 -0.12 0.00 0.00 0.00 0.00 19.45 18.46 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 -3.79 0.42 -0.38 0.00 2.01 -0.44 -2.99 115.64 110.47 2khe s THR 75 Ca 0.27 -0.87 -0.07 0.00 0.31 0.00 0.00 61.69 61.33 2khe s THR 75 Cb -0.16 -0.48 0.07 0.00 0.01 0.00 0.00 72.50 71.94 2khe s THR 75 CO 0.90 -0.31 0.18 -0.69 -0.69 0.00 0.00 174.62 174.01 2khe s VAL 76 N -1.14 3.86 -0.31 3.82 1.01 0.31 -0.38 120.40 127.57 2khe s VAL 76 Ca -0.09 -1.41 -0.13 0.00 0.00 0.00 0.00 61.98 60.35 2khe s VAL 76 Cb -0.08 -3.33 -0.03 0.00 0.00 0.00 0.00 36.38 32.93 2khe s VAL 76 CO 0.00 -0.40 0.27 -0.22 0.00 0.00 0.00 175.10 174.75 2khe s LEU 77 N 1.36 4.28 -0.01 3.92 2.96 -0.86 -0.33 118.68 130.00 2khe s LEU 77 Ca 0.02 -0.15 -0.30 0.00 -0.22 0.00 0.00 54.13 53.48 2khe s LEU 77 Cb -0.22 -2.22 -0.06 0.00 0.50 0.00 0.00 46.19 44.19 2khe s LEU 77 CO 0.01 -0.19 1.58 -0.69 -1.32 0.00 0.00 176.35 175.74 2khe s VAL 78 N 1.85 3.48 -0.14 1.68 1.01 0.44 0.05 120.40 128.77 2khe s VAL 78 Ca 0.09 0.77 -0.10 0.00 0.00 0.00 0.00 61.98 62.74 2khe s VAL 78 Cb -0.17 -3.49 -0.06 0.00 0.00 0.00 0.00 36.38 32.66 2khe s VAL 78 CO 0.11 -0.03 0.01 -0.07 0.00 0.00 0.00 175.10 175.12 2khe h LEU 79 N 9.28 0.00 -8.56 3.92 3.38 0.12 -0.10 115.31 123.35 2khe h LEU 79 Ca -0.39 -0.16 -0.27 0.00 0.09 0.00 0.00 57.88 57.15 2khe h LEU 79 Cb 1.18 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.79 2khe h LEU 79 CO 0.94 0.80 -0.69 -0.13 0.09 0.00 0.00 178.44 179.45 2khe s ARG 80 N -2.05 0.98 -0.20 1.13 1.81 -0.29 -3.80 118.95 116.54 2khe s ARG 80 Ca -0.13 -1.43 -0.05 0.00 -1.72 0.00 0.00 55.73 52.40 2khe s ARG 80 Cb 0.02 -0.30 0.10 0.00 -0.45 0.00 0.00 34.95 34.31 2khe s ARG 80 CO 0.24 -0.05 0.35 0.08 -0.68 0.00 0.00 175.30 175.25 2khe s VAL 81 N -3.58 -0.55 0.10 3.52 1.01 -1.26 -1.39 120.40 118.24 2khe s VAL 81 Ca 0.17 0.08 -0.25 0.00 0.00 0.00 0.00 61.98 61.98 2khe s VAL 81 Cb 0.05 -0.67 0.07 0.00 0.00 0.00 0.00 36.38 35.83 2khe s VAL 81 CO -0.00 -0.02 0.63 -0.83 0.00 0.00 0.00 175.10 174.88 2khe s GLY 82 N 2.52 -0.61 0.92 4.51 0.00 -0.89 -4.50 107.32 109.28 2khe s GLY 82 Ca 0.05 0.75 -0.14 0.00 0.00 0.00 0.00 44.72 45.38 2khe s GLY 82 CO -0.13 0.40 0.17 1.57 0.00 0.00 0.00 173.10 175.12 2khe n HIS 83 N 0.01 -2.15 -0.11 1.90 -0.00 -1.26 -0.76 115.22 112.86 2khe n HIS 83 Ca -0.18 0.20 -0.07 0.00 -0.00 0.00 0.00 57.72 57.67 2khe n HIS 83 Cb 0.63 -1.73 -0.01 0.00 -0.00 0.00 0.00 29.99 28.87 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 -1.28 -0.16 0.83 1.57 0.00 -1.76 -1.15 119.26 117.32 2khe h ALA 84 Ca -0.44 0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.53 2khe h ALA 84 Cb 1.30 0.67 0.01 0.00 0.00 0.00 0.00 17.79 19.76 2khe h ALA 84 CO 0.33 -0.71 -0.40 0.00 0.00 0.00 0.00 179.25 178.47 2khe h ARG 85 N -0.25 -1.08 -0.98 0.00 3.08 -1.89 -3.14 114.38 110.13 2khe h ARG 85 Ca 0.17 0.07 0.12 0.00 0.07 0.00 0.00 59.98 60.41 2khe h ARG 85 Cb 0.53 0.24 -0.14 0.00 0.08 0.00 0.00 29.97 30.68 2khe h ARG 85 CO -0.51 -0.71 -0.48 -3.47 -1.07 0.00 0.00 179.97 173.72 2khe n ASP 86 N -5.56 -0.83 -4.76 7.04 2.03 -1.02 -4.41 116.55 109.03 2khe n ASP 86 Ca -0.15 1.73 -0.37 0.00 0.52 0.00 0.00 54.79 56.52 2khe n ASP 86 Cb 0.45 -0.31 0.01 0.00 -0.72 0.00 0.00 41.12 40.55 2khe n ASP 86 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2khe s VAL 87 N -5.71 2.77 0.86 5.18 1.01 -0.47 -4.97 120.40 119.08 2khe s VAL 87 Ca -0.13 0.53 -0.14 0.00 0.00 0.00 0.00 61.98 62.25 2khe s VAL 87 Cb 0.15 -3.25 0.01 0.00 0.00 0.00 0.00 36.38 33.30 2khe s VAL 87 CO 0.65 -0.05 0.52 0.00 0.00 0.00 0.00 175.10 176.22 2khe n TYR 88 N -1.02 -0.98 1.17 5.22 9.36 -1.26 -4.90 117.16 124.74 2khe n TYR 88 Ca 0.10 0.29 0.09 0.00 3.32 0.00 0.00 57.90 61.71 2khe n TYR 88 Cb 0.48 -1.86 0.56 0.00 -0.63 0.00 0.00 39.34 37.89 2khe n TYR 88 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62