#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 1.49 3.99 3.03 0.00 -1.24 -5.03 105.19 107.43 2khe n GLY 2 Ca 0.00 -0.16 -0.19 0.00 0.00 0.00 0.00 46.02 45.67 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 0.96 3.05 0.03 1.61 1.51 -1.26 -5.03 117.35 118.22 2khe s TYR 3 Ca 0.00 -0.19 -0.13 0.00 -1.01 0.00 0.00 57.07 55.73 2khe s TYR 3 Cb 0.00 -2.15 -0.06 0.00 -0.11 0.00 0.00 41.96 39.64 2khe s TYR 3 CO 0.00 -0.18 0.41 0.50 -1.11 0.00 0.00 175.55 175.17 2khe s ARG 4 N -4.29 3.87 -0.36 -0.62 3.52 -0.97 -4.91 118.95 115.20 2khe s ARG 4 Ca 0.48 0.35 -0.10 0.00 -0.13 0.00 0.00 55.73 56.33 2khe s ARG 4 Cb -0.10 -3.14 0.03 0.00 -1.56 0.00 0.00 34.95 30.18 2khe s ARG 4 CO 0.33 0.64 0.19 0.42 -0.81 0.00 0.00 175.30 176.07 2khe s ILE 5 N -1.20 4.47 0.17 4.11 -1.09 -1.26 -0.79 121.20 125.61 2khe s ILE 5 Ca 0.27 -0.87 0.09 0.00 -2.23 0.00 0.00 60.65 57.92 2khe s ILE 5 Cb -0.16 -3.48 -0.04 0.00 -1.58 0.00 0.00 42.46 37.20 2khe s ILE 5 CO 0.15 -0.21 -0.21 -1.61 -1.23 0.00 0.00 174.94 171.84 2khe s GLU 6 N 1.54 1.34 -0.06 2.79 0.41 -0.15 -5.02 118.70 119.55 2khe s GLU 6 Ca 0.02 -1.42 0.00 0.00 -0.41 0.00 0.00 54.97 53.16 2khe s GLU 6 Cb -0.19 -1.52 0.02 0.00 -1.78 0.00 0.00 34.13 30.67 2khe s GLU 6 CO 0.06 0.32 -0.03 -0.06 -0.49 0.00 0.00 175.26 175.06 2khe s PHE 7 N -1.79 0.80 0.98 1.61 0.40 -1.26 -0.68 117.98 118.04 2khe s PHE 7 Ca 0.16 -0.25 -0.12 0.00 -0.60 0.00 0.00 56.93 56.12 2khe s PHE 7 Cb -0.07 -0.78 0.13 0.00 0.51 0.00 0.00 43.02 42.81 2khe s PHE 7 CO 0.07 -0.28 0.79 -0.25 0.70 0.00 0.00 175.22 176.26 2khe n ASP 8 N 4.54 -0.98 0.00 1.36 9.92 -0.87 -4.74 116.55 125.78 2khe n ASP 8 Ca -0.17 0.26 0.07 0.00 -0.53 0.00 0.00 54.79 54.42 2khe n ASP 8 Cb 0.50 -1.31 0.31 0.00 -0.64 0.00 0.00 41.12 39.98 2khe n ASP 8 CO 0.00 0.00 0.00 -0.81 0.13 0.00 0.00 177.20 176.52 2khe n PRO 9 N -3.34 0.02 -0.12 -0.24 -0.04 -1.26 -2.25 135.00 127.77 2khe n PRO 9 Ca 0.08 0.25 -0.26 0.00 -0.04 0.00 0.00 63.50 63.53 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 0.04 0.54 1.74 -1.26 -4.38 116.66 112.46 2khe n ARG 10 Ca 0.04 0.36 -0.12 0.00 -0.77 0.00 0.00 57.85 57.35 2khe n ARG 10 Cb 0.16 -1.59 -0.08 0.00 -1.02 0.00 0.00 32.46 29.94 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 -0.70 -0.04 -0.99 7.54 0.00 -1.70 -2.41 119.26 120.97 2khe h ALA 11 Ca -0.56 -0.05 0.35 0.00 0.00 0.00 0.00 54.91 54.65 2khe h ALA 11 Cb 1.56 0.01 -0.18 0.00 0.00 0.00 0.00 17.79 19.18 2khe h ALA 11 CO -0.30 -0.48 0.29 0.39 0.00 0.00 0.00 179.25 179.15 2khe n GLU 12 N -5.07 -0.07 -0.03 0.00 1.02 -0.96 0.09 120.64 115.63 2khe n GLU 12 Ca -0.07 1.42 -0.14 0.00 -0.02 0.00 0.00 57.16 58.35 2khe n GLU 12 Cb 0.08 -2.41 -0.11 0.00 -0.02 0.00 0.00 31.44 28.98 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 0.07 -0.78 3.49 1.79 -1.70 -2.27 116.57 117.17 2khe h LYS 13 Ca 0.73 -0.05 0.15 0.00 -2.18 0.00 0.00 60.65 59.29 2khe h LYS 13 Cb 1.77 0.01 -0.05 0.00 -1.58 0.00 0.00 32.23 32.37 2khe h LYS 13 CO -0.84 0.71 0.52 0.93 -1.08 0.00 0.00 179.45 179.69 2khe h GLU 14 N -0.56 0.47 0.17 3.15 4.39 0.16 -2.05 114.58 120.31 2khe h GLU 14 Ca -0.00 -0.03 -0.01 0.00 0.34 0.00 0.00 59.36 59.66 2khe h GLU 14 Cb 0.72 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 29.27 2khe h GLU 14 CO 0.01 0.31 -0.08 1.25 -1.16 0.00 0.00 179.01 179.34 2khe h LEU 15 N 0.48 -0.20 -1.47 1.33 5.85 -0.43 -3.16 115.31 117.72 2khe h LEU 15 Ca 0.39 -0.32 0.34 0.00 0.84 0.00 0.00 57.88 59.12 2khe h LEU 15 Cb 0.81 0.05 -0.10 0.00 0.37 0.00 0.00 40.66 41.79 2khe h LEU 15 CO -0.14 0.35 0.76 -0.33 -0.34 0.00 0.00 178.44 178.75 2khe h GLU 16 N -0.89 0.23 -0.58 1.25 5.08 -0.94 0.62 114.58 119.35 2khe h GLU 16 Ca -0.02 -0.01 -0.09 0.00 -1.00 0.00 0.00 59.36 58.23 2khe h GLU 16 Cb 0.51 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.69 2khe h GLU 16 CO 0.04 0.15 0.00 0.87 -1.00 0.00 0.00 179.01 179.08 2khe h LYS 17 N 0.24 1.01 -6.76 2.33 1.57 -1.40 -3.45 116.57 110.10 2khe h LYS 17 Ca 0.67 -0.31 -0.41 0.00 -1.87 0.00 0.00 60.65 58.73 2khe h LYS 17 Cb 1.99 -0.10 0.22 0.00 0.08 0.00 0.00 32.23 34.42 2khe h LYS 17 CO -0.30 0.99 -0.61 1.28 -0.57 0.00 0.00 179.45 180.24 2khe n LEU 18 N -4.18 -1.95 -4.72 2.94 4.77 0.22 -4.89 117.00 109.19 2khe n LEU 18 Ca 0.03 -0.26 -0.39 0.00 -0.03 0.00 0.00 56.01 55.36 2khe n LEU 18 Cb 0.34 -1.02 0.04 0.00 -2.33 0.00 0.00 43.42 40.45 2khe n LEU 18 CO 0.44 -3.33 0.89 -0.67 -1.33 0.00 0.00 177.39 173.39 2khe n ASP 19 N -3.05 2.33 -0.17 -1.43 2.03 -1.26 -4.74 116.55 110.25 2khe n ASP 19 Ca 0.03 0.96 -0.02 0.00 0.52 0.00 0.00 54.79 56.28 2khe n ASP 19 Cb 0.57 -1.54 0.08 0.00 -0.72 0.00 0.00 41.12 39.51 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 1.32 0.31 -0.16 -0.67 2.47 -1.90 0.60 114.38 116.35 2khe h ARG 20 Ca -0.50 -0.02 -0.00 0.00 -1.26 0.00 0.00 59.98 58.20 2khe h ARG 20 Cb 1.31 -0.07 -0.01 0.00 -1.65 0.00 0.00 29.97 29.56 2khe h ARG 20 CO 0.56 0.21 0.09 0.93 0.56 0.00 0.00 179.97 182.32 2khe h GLU 21 N 0.32 0.21 0.18 0.04 5.08 -1.99 -1.78 114.58 116.64 2khe h GLU 21 Ca 0.27 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.61 2khe h GLU 21 Cb 0.33 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.52 2khe h GLU 21 CO -0.30 0.19 -0.16 0.28 -1.00 0.00 0.00 179.01 178.01 2khe h VAL 22 N 0.18 0.64 -0.56 3.13 2.07 -1.76 0.34 116.25 120.29 2khe h VAL 22 Ca 0.06 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.68 2khe h VAL 22 Cb 0.03 0.64 -0.08 0.00 -1.52 0.00 0.00 31.29 30.36 2khe h VAL 22 CO -0.01 0.00 0.10 0.00 0.02 0.00 0.00 177.57 177.68 2khe h ALA 23 N 0.42 0.63 -0.48 1.67 0.00 -0.81 0.22 119.26 120.91 2khe h ALA 23 Ca -0.00 0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.91 2khe h ALA 23 Cb 0.34 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 2khe h ALA 23 CO -0.03 -0.32 -0.18 -0.09 0.00 0.00 0.00 179.25 178.63 2khe h ARG 24 N 0.23 0.96 -0.79 0.00 2.43 -1.04 -2.42 114.38 113.75 2khe h ARG 24 Ca 0.29 -0.40 -0.02 0.00 -0.81 0.00 0.00 59.98 59.04 2khe h ARG 24 Cb 0.42 -0.04 -0.04 0.00 -0.42 0.00 0.00 29.97 29.90 2khe h ARG 24 CO -0.39 1.07 0.40 -0.09 -1.51 0.00 0.00 179.97 179.45 2khe h ARG 25 N 0.81 1.13 0.66 0.20 2.43 0.74 0.11 114.38 120.47 2khe h ARG 25 Ca 0.11 -0.15 -0.03 0.00 -0.81 0.00 0.00 59.98 59.10 2khe h ARG 25 Cb 0.75 -0.21 0.01 0.00 -0.42 0.00 0.00 29.97 30.10 2khe h ARG 25 CO 0.06 0.86 -0.32 0.82 -1.51 0.00 0.00 179.97 179.88 2khe h ILE 26 N 1.12 0.00 -0.43 1.20 2.04 -0.51 0.90 117.51 121.83 2khe h ILE 26 Ca 0.28 -0.18 0.09 0.00 1.00 0.00 0.00 64.86 66.04 2khe h ILE 26 Cb 0.09 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.14 2khe h ILE 26 CO -0.04 0.00 0.30 -0.07 0.00 0.00 0.00 178.15 178.34 2khe h LEU 27 N -1.07 0.17 -0.50 1.44 3.38 -1.44 0.58 115.31 117.87 2khe h LEU 27 Ca -0.09 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.74 2khe h LEU 27 Cb 0.68 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.38 2khe h LEU 27 CO 0.15 0.11 -0.69 -0.09 0.09 0.00 0.00 178.44 178.00 2khe h ARG 28 N 0.19 0.00 0.00 1.13 2.43 -0.68 0.12 114.38 117.57 2khe h ARG 28 Ca 0.20 0.00 -0.17 0.00 -0.81 0.00 0.00 59.98 59.20 2khe h ARG 28 Cb 0.54 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.06 2khe h ARG 28 CO -0.03 0.69 -0.79 0.35 -1.51 0.00 0.00 179.97 178.68 2khe h PHE 29 N 0.00 0.00 0.09 2.20 3.57 0.14 -2.49 116.94 120.45 2khe h PHE 29 Ca -0.01 0.00 -0.34 0.00 3.53 0.00 0.00 57.97 61.15 2khe h PHE 29 Cb 1.29 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 40.01 2khe h PHE 29 CO 0.00 0.79 -1.91 1.28 -2.23 0.00 0.00 178.31 176.24 2khe n LEU 30 N -3.50 2.12 0.02 0.59 4.77 -0.58 -1.73 117.00 118.69 2khe n LEU 30 Ca -0.00 0.28 0.11 0.00 -0.03 0.00 0.00 56.01 56.36 2khe n LEU 30 Cb 0.79 -0.74 0.47 0.00 -2.33 0.00 0.00 43.42 41.60 2khe n LEU 30 CO 0.44 0.72 0.86 -2.11 -1.33 0.00 0.00 177.39 175.96 2khe n ARG 31 N -3.36 0.04 -0.00 3.23 1.85 0.41 -0.69 116.66 118.15 2khe n ARG 31 Ca -0.27 0.16 -0.01 0.00 -1.00 0.00 0.00 57.85 56.72 2khe n ARG 31 Cb 1.05 -1.57 -0.00 0.00 -1.05 0.00 0.00 32.46 30.89 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 -1.65 0.05 0.12 2.89 -0.58 -0.94 -4.35 120.64 116.18 2khe n GLU 32 Ca 0.05 0.02 -0.05 0.00 -0.42 0.00 0.00 57.16 56.76 2khe n GLU 32 Cb 0.27 -0.35 -0.02 0.00 -0.57 0.00 0.00 31.44 30.77 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 -0.09 -0.29 0.00 3.49 2.47 -1.51 0.11 114.38 118.56 2khe h ARG 33 Ca 0.00 0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.74 2khe h ARG 33 Cb 0.09 0.07 0.00 0.00 -1.65 0.00 0.00 29.97 28.48 2khe h ARG 33 CO 0.00 -0.19 0.00 0.28 0.56 0.00 0.00 179.97 180.62 2khe h VAL 34 N -0.33 0.00 0.00 2.04 2.07 -1.43 0.39 116.25 119.00 2khe h VAL 34 Ca -0.03 -0.04 -0.00 0.00 0.82 0.00 0.00 66.70 67.45 2khe h VAL 34 Cb 0.23 1.03 0.00 0.00 -1.52 0.00 0.00 31.29 31.03 2khe h VAL 34 CO 0.05 0.00 -0.00 0.00 0.02 0.00 0.00 177.57 177.64 2khe h ALA 35 N 2.00 -0.01 0.00 1.67 0.00 -0.73 -3.33 119.26 118.86 2khe h ALA 35 Ca 0.00 -0.40 -0.16 0.00 0.00 0.00 0.00 54.91 54.36 2khe h ALA 35 Cb 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2khe h ALA 35 CO 0.00 -0.10 -0.74 0.00 0.00 0.00 0.00 179.25 178.42 2khe h THR 36 N -0.82 1.30 -2.25 0.00 1.03 -0.30 -3.29 112.91 108.59 2khe h THR 36 Ca -0.00 -2.75 -0.55 0.00 -0.01 0.00 0.00 66.41 63.10 2khe h THR 36 Cb 0.80 2.59 0.01 0.00 -1.07 0.00 0.00 68.15 70.48 2khe h THR 36 CO 0.00 0.72 1.32 -0.76 -0.01 0.00 0.00 175.52 176.79 2khe s LEU 37 N -6.67 4.13 0.38 0.00 1.43 0.13 -4.84 118.68 113.25 2khe s LEU 37 Ca 0.02 2.44 0.18 0.00 -1.03 0.00 0.00 54.13 55.75 2khe s LEU 37 Cb 0.09 -3.52 1.13 0.00 0.03 0.00 0.00 46.19 43.92 2khe s LEU 37 CO 0.78 -1.34 1.71 -0.33 0.23 0.00 0.00 176.35 177.40 2khe h GLU 38 N 12.02 0.34 -4.77 1.70 3.07 -1.88 -3.40 114.58 121.65 2khe h GLU 38 Ca -0.47 -0.02 -0.43 0.00 -0.50 0.00 0.00 59.36 57.94 2khe h GLU 38 Cb 1.24 -0.08 -0.30 0.00 -0.84 0.00 0.00 28.75 28.78 2khe h GLU 38 CO 0.95 0.22 -0.79 -0.51 -1.40 0.00 0.00 179.01 177.48 2khe s ASP 39 N -5.01 1.25 0.00 1.42 1.01 -1.26 -4.70 116.67 109.38 2khe s ASP 39 Ca -0.09 -0.19 0.14 0.00 0.71 0.00 0.00 52.55 53.12 2khe s ASP 39 Cb 0.28 -0.23 0.66 0.00 1.01 0.00 0.00 42.92 44.64 2khe s ASP 39 CO 0.80 0.10 1.44 -0.81 0.21 0.00 0.00 175.17 176.91 2khe n PRO 40 N 3.04 0.08 -1.04 8.23 -0.04 -1.26 -3.31 135.00 140.70 2khe n PRO 40 Ca -0.16 0.21 -0.20 0.00 -0.04 0.00 0.00 63.50 63.31 2khe n PRO 40 Cb 0.55 -1.50 0.03 0.00 -0.04 0.00 0.00 33.50 32.54 2khe n PRO 40 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2khe n ARG 41 N -1.42 2.00 -0.12 0.54 1.74 -1.26 -4.21 116.66 113.93 2khe n ARG 41 Ca 0.05 -1.89 -0.25 0.00 -0.77 0.00 0.00 57.85 54.99 2khe n ARG 41 Cb 0.15 -1.77 -0.09 0.00 -1.02 0.00 0.00 32.46 29.73 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 0.27 1.79 -4.61 0.55 2.88 -1.21 -5.01 113.62 108.28 2khe n SER 42 Ca 0.37 0.24 -0.28 0.00 -1.33 0.00 0.00 58.87 57.86 2khe n SER 42 Cb 0.58 -0.67 -0.09 0.00 -0.75 0.00 0.00 64.21 63.29 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 -7.18 3.13 0.00 2.46 1.02 -1.26 -5.04 118.68 111.81 2khe s LEU 43 Ca -0.34 -0.42 0.00 0.00 0.02 0.00 0.00 54.13 53.39 2khe s LEU 43 Cb 0.12 -1.85 0.00 0.00 0.02 0.00 0.00 46.19 44.48 2khe s LEU 43 CO 0.44 0.13 0.00 0.61 0.02 0.00 0.00 176.35 177.55 2khe n GLY 44 N 0.28 -2.16 3.00 -3.19 0.00 -1.26 -4.82 105.19 97.05 2khe n GLY 44 Ca -0.11 -1.70 -0.09 0.00 0.00 0.00 0.00 46.02 44.11 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 -0.19 0.36 0.00 1.61 -1.05 -0.39 -4.96 118.70 114.08 2khe s GLU 45 Ca 0.00 -0.65 0.00 0.00 -0.15 0.00 0.00 54.97 54.17 2khe s GLU 45 Cb 0.00 0.13 0.00 0.00 -0.44 0.00 0.00 34.13 33.82 2khe s GLU 45 CO 0.00 -0.06 0.00 -0.35 0.95 0.00 0.00 175.26 175.80 2khe n PRO 46 N 1.44 -0.71 -3.84 -4.83 -0.04 -1.26 0.19 135.00 125.95 2khe n PRO 46 Ca -0.23 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.11 2khe n PRO 46 Cb 0.56 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.91 2khe n PRO 46 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 2khe s LEU 47 N 0.00 1.36 -0.02 1.53 2.96 0.57 -4.56 118.68 120.52 2khe s LEU 47 Ca 0.00 0.01 0.02 0.00 -0.22 0.00 0.00 54.13 53.95 2khe s LEU 47 Cb 0.00 0.77 0.00 0.00 0.50 0.00 0.00 46.19 47.46 2khe s LEU 47 CO 0.00 -0.29 -0.09 -0.60 -1.32 0.00 0.00 176.35 174.05 2khe s ARG 48 N -0.94 0.91 -0.04 1.98 3.52 -1.26 -4.24 118.95 118.87 2khe s ARG 48 Ca -0.10 -0.30 -0.29 0.00 -0.13 0.00 0.00 55.73 54.91 2khe s ARG 48 Cb -0.05 -0.86 0.09 0.00 -1.56 0.00 0.00 34.95 32.57 2khe s ARG 48 CO 0.02 0.12 0.80 0.20 -0.81 0.00 0.00 175.30 175.62 2khe s GLY 49 N 0.15 -0.47 0.33 8.12 0.00 -1.26 -5.01 107.32 109.18 2khe s GLY 49 Ca -0.02 1.34 0.12 0.00 0.00 0.00 0.00 44.72 46.16 2khe s GLY 49 CO 0.00 0.74 1.73 -0.56 0.00 0.00 0.00 173.10 175.02 2khe h PRO 50 N 2.53 0.00 -0.21 2.90 0.13 -2.01 -3.07 132.00 132.27 2khe h PRO 50 Ca -0.25 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.81 2khe h PRO 50 Cb 1.19 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.28 2khe h PRO 50 CO 0.35 0.47 -0.12 0.39 -0.23 0.00 0.00 178.00 178.86 2khe n GLU 51 N -3.94 1.94 -4.31 0.86 1.02 -1.26 -5.02 120.64 109.94 2khe n GLU 51 Ca -0.01 -3.03 -0.16 0.00 -0.02 0.00 0.00 57.16 53.93 2khe n GLU 51 Cb 0.50 -1.74 -0.10 0.00 -0.02 0.00 0.00 31.44 30.08 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 -3.09 1.60 0.00 -4.62 1.02 -1.16 -5.17 118.68 107.25 2khe s LEU 52 Ca 0.41 -1.41 0.00 0.00 0.02 0.00 0.00 54.13 53.14 2khe s LEU 52 Cb 0.36 0.08 0.00 0.00 0.02 0.00 0.00 46.19 46.66 2khe s LEU 52 CO 0.01 -0.77 0.00 0.61 0.02 0.00 0.00 176.35 176.22 2khe n GLY 53 N -0.47 3.02 3.37 -3.19 0.00 -1.26 -4.58 105.19 102.08 2khe n GLY 53 Ca 0.00 -0.94 -0.45 0.00 0.00 0.00 0.00 46.02 44.63 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 4.57 3.86 -0.15 1.61 0.52 -1.26 -4.66 118.95 123.44 2khe s ARG 54 Ca 0.00 -2.59 -0.05 0.00 -0.52 0.00 0.00 55.73 52.57 2khe s ARG 54 Cb 0.00 -4.65 -0.04 0.00 0.52 0.00 0.00 34.95 30.79 2khe s ARG 54 CO 0.00 -1.43 0.02 -0.06 0.02 0.00 0.00 175.30 173.85 2khe s PHE 55 N 0.38 3.19 -0.02 -0.53 0.08 -1.26 -4.48 117.98 115.34 2khe s PHE 55 Ca 0.28 0.04 -0.02 0.00 0.12 0.00 0.00 56.93 57.35 2khe s PHE 55 Cb -0.08 -1.96 -0.04 0.00 -0.57 0.00 0.00 43.02 40.37 2khe s PHE 55 CO -0.07 0.22 0.11 -0.46 -0.10 0.00 0.00 175.22 174.92 2khe s TRP 56 N -0.05 3.38 0.16 0.36 -0.11 -0.58 -0.31 118.94 121.79 2khe s TRP 56 Ca 0.04 0.28 0.11 0.00 1.22 0.00 0.00 56.10 57.75 2khe s TRP 56 Cb -0.13 -1.78 -0.04 0.00 -1.50 0.00 0.00 33.47 30.02 2khe s TRP 56 CO 0.02 0.59 -0.24 0.15 -4.62 0.00 0.00 176.95 172.85 2khe s LYS 57 N -1.68 1.54 0.08 5.86 1.02 0.13 -0.45 119.74 126.23 2khe s LYS 57 Ca 0.23 -1.42 0.07 0.00 0.02 0.00 0.00 55.97 54.87 2khe s LYS 57 Cb -0.12 -1.91 -0.03 0.00 -0.52 0.00 0.00 37.83 35.25 2khe s LYS 57 CO 0.14 0.43 -0.18 0.71 -0.92 0.00 0.00 175.35 175.52 2khe s TYR 58 N -1.41 1.59 -0.16 3.18 2.02 0.44 -1.26 117.35 121.75 2khe s TYR 58 Ca 0.18 -0.41 0.00 0.00 -0.37 0.00 0.00 57.07 56.48 2khe s TYR 58 Cb -0.09 -0.90 0.00 0.00 -0.40 0.00 0.00 41.96 40.57 2khe s TYR 58 CO 0.09 0.13 -0.15 -0.98 -1.57 0.00 0.00 175.55 173.06 2khe s ARG 59 N -1.62 3.20 -0.34 -0.62 1.70 -1.26 -1.82 118.95 118.19 2khe s ARG 59 Ca 0.04 -0.75 0.01 0.00 -0.47 0.00 0.00 55.73 54.55 2khe s ARG 59 Cb -0.09 -2.64 0.11 0.00 -0.57 0.00 0.00 34.95 31.75 2khe s ARG 59 CO 0.03 -0.02 0.11 0.08 -1.08 0.00 0.00 175.30 174.42 2khe s VAL 60 N 0.90 1.21 0.00 4.99 1.01 -0.54 -4.93 120.40 123.03 2khe s VAL 60 Ca -0.04 -1.75 0.00 0.00 0.00 0.00 0.00 61.98 60.20 2khe s VAL 60 Cb -0.15 -1.90 0.00 0.00 0.00 0.00 0.00 36.38 34.33 2khe s VAL 60 CO -0.01 -0.70 0.00 0.61 0.00 0.00 0.00 175.10 175.00 2khe n GLY 61 N 4.54 0.22 2.27 4.51 0.00 -1.26 -0.76 105.19 114.71 2khe n GLY 61 Ca 0.01 0.61 -0.06 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 2.83 2.50 -3.83 1.61 8.00 -1.26 -5.04 116.55 121.36 2khe n ASP 62 Ca 0.00 -2.67 -0.12 0.00 0.71 0.00 0.00 54.79 52.71 2khe n ASP 62 Cb 0.00 -0.42 -0.13 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 -3.24 -0.13 -0.00 1.24 1.51 0.06 -1.55 117.35 115.24 2khe s TYR 63 Ca 0.36 0.33 -0.01 0.00 -1.01 0.00 0.00 57.07 56.74 2khe s TYR 63 Cb 0.36 0.04 -0.04 0.00 -0.11 0.00 0.00 41.96 42.22 2khe s TYR 63 CO -0.03 -0.07 0.09 1.03 -1.11 0.00 0.00 175.55 175.46 2khe s ARG 64 N 0.04 3.11 -0.15 -0.62 1.81 0.72 -1.47 118.95 122.39 2khe s ARG 64 Ca -0.00 -0.47 -0.03 0.00 -1.72 0.00 0.00 55.73 53.50 2khe s ARG 64 Cb -0.01 -2.88 0.05 0.00 -0.45 0.00 0.00 34.95 31.66 2khe s ARG 64 CO 0.00 0.65 0.05 -0.51 -0.68 0.00 0.00 175.30 174.81 2khe s LEU 65 N -1.78 0.70 -0.59 2.53 1.43 -0.76 -1.98 118.68 118.24 2khe s LEU 65 Ca 0.24 -0.53 -0.21 0.00 -1.03 0.00 0.00 54.13 52.59 2khe s LEU 65 Cb -0.12 -0.41 0.07 0.00 0.03 0.00 0.00 46.19 45.77 2khe s LEU 65 CO 0.15 -0.30 0.80 -0.63 0.23 0.00 0.00 176.35 176.60 2khe s ILE 66 N 2.00 4.62 0.39 -0.59 -1.09 0.29 -0.42 121.20 126.40 2khe s ILE 66 Ca 0.02 -0.52 0.08 0.00 -2.23 0.00 0.00 60.65 57.99 2khe s ILE 66 Cb -0.15 -4.52 -0.02 0.00 -1.58 0.00 0.00 42.46 36.19 2khe s ILE 66 CO -0.07 -1.16 0.37 0.00 -1.23 0.00 0.00 174.94 172.85 2khe s HIS 68 N -2.42 2.43 -0.28 0.00 2.46 0.18 -1.52 115.29 116.13 2khe s HIS 68 Ca 0.47 -1.86 -0.29 0.00 0.47 0.00 0.00 55.06 53.85 2khe s HIS 68 Cb -0.04 -1.72 0.01 0.00 -0.13 0.00 0.00 32.58 30.70 2khe s HIS 68 CO 0.28 -0.80 1.05 0.42 -2.47 0.00 0.00 174.74 173.22 2khe s ILE 69 N 1.38 4.59 -0.71 0.89 1.01 -1.26 -1.71 121.20 125.38 2khe s ILE 69 Ca -0.02 1.82 -0.09 0.00 0.00 0.00 0.00 60.65 62.36 2khe s ILE 69 Cb -0.19 -4.36 0.19 0.00 0.01 0.00 0.00 42.46 38.11 2khe s ILE 69 CO -0.08 -0.35 0.59 -1.10 0.00 0.00 0.00 174.94 174.00 2khe s GLN 70 N 3.44 3.06 0.31 2.79 -0.21 0.19 -4.92 119.66 124.32 2khe s GLN 70 Ca 0.44 -2.44 0.06 0.00 0.02 0.00 0.00 55.36 53.43 2khe s GLN 70 Cb -0.13 -4.08 0.71 0.00 1.00 0.00 0.00 33.01 30.51 2khe s GLN 70 CO 0.12 -1.23 1.81 0.38 -2.12 0.00 0.00 175.29 174.24 2khe h ASP 71 N 7.49 0.79 -0.81 5.90 2.03 -1.94 0.49 116.42 130.38 2khe h ASP 71 Ca 0.03 0.07 0.14 0.00 -0.73 0.00 0.00 57.03 56.54 2khe h ASP 71 Cb 1.00 -0.08 -0.14 0.00 -0.83 0.00 0.00 39.33 39.28 2khe h ASP 71 CO 0.75 0.35 -0.27 -1.14 -1.03 0.00 0.00 179.24 177.90 2khe n ARG 72 N -4.67 -0.14 -0.62 4.15 3.00 -1.26 -1.29 116.66 115.83 2khe n ARG 72 Ca 0.21 1.26 0.06 0.00 -0.00 0.00 0.00 57.85 59.38 2khe n ARG 72 Cb 0.50 -1.87 0.12 0.00 0.00 0.00 0.00 32.46 31.20 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 -5.25 0.93 -4.22 -0.14 -0.58 -0.87 -5.00 120.64 105.51 2khe n GLU 73 Ca 0.10 -2.47 -0.33 0.00 -0.42 0.00 0.00 57.16 54.04 2khe n GLU 73 Cb 0.36 -1.08 -0.07 0.00 -0.57 0.00 0.00 31.44 30.09 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 -0.70 -2.12 -3.44 0.62 0.00 0.16 -4.77 120.51 110.26 2khe n ALA 74 Ca 0.12 -0.43 -0.32 0.00 0.00 0.00 0.00 53.44 52.82 2khe n ALA 74 Cb 0.77 -1.24 -0.17 0.00 0.00 0.00 0.00 19.45 18.81 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 -4.17 1.98 -0.35 0.00 2.01 -0.65 -2.29 115.64 112.17 2khe s THR 75 Ca 0.09 -0.96 -0.12 0.00 0.31 0.00 0.00 61.69 61.02 2khe s THR 75 Cb -0.05 -1.74 0.01 0.00 0.01 0.00 0.00 72.50 70.73 2khe s THR 75 CO 0.98 0.54 0.21 -0.69 -0.69 0.00 0.00 174.62 174.97 2khe s VAL 76 N 0.59 4.82 -0.16 3.82 1.01 0.03 -0.64 120.40 129.88 2khe s VAL 76 Ca -0.13 -0.57 -0.03 0.00 0.00 0.00 0.00 61.98 61.24 2khe s VAL 76 Cb -0.17 -3.58 -0.02 0.00 0.00 0.00 0.00 36.38 32.61 2khe s VAL 76 CO 0.04 -0.11 -0.04 -0.22 0.00 0.00 0.00 175.10 174.76 2khe s LEU 77 N 1.62 3.16 0.35 3.92 2.96 -0.70 -0.98 118.68 129.01 2khe s LEU 77 Ca 0.04 -0.18 -0.27 0.00 -0.22 0.00 0.00 54.13 53.50 2khe s LEU 77 Cb -0.18 -1.76 -0.09 0.00 0.50 0.00 0.00 46.19 44.65 2khe s LEU 77 CO 0.08 0.14 1.10 -0.69 -1.32 0.00 0.00 176.35 175.65 2khe s VAL 78 N 0.53 3.50 0.01 1.68 1.01 0.14 0.47 120.40 127.74 2khe s VAL 78 Ca -0.04 1.32 -0.03 0.00 0.00 0.00 0.00 61.98 63.23 2khe s VAL 78 Cb -0.14 -3.77 -0.02 0.00 0.00 0.00 0.00 36.38 32.45 2khe s VAL 78 CO 0.03 0.17 -0.07 0.18 0.00 0.00 0.00 175.10 175.41 2khe n LEU 79 N 0.49 0.94 -4.25 3.92 4.77 0.64 -2.05 117.00 121.46 2khe n LEU 79 Ca 0.02 0.13 -0.24 0.00 -0.03 0.00 0.00 56.01 55.89 2khe n LEU 79 Cb 0.47 -0.32 -0.13 0.00 -2.33 0.00 0.00 43.42 41.10 2khe n LEU 79 CO 0.50 -0.38 -0.51 -0.13 -1.33 0.00 0.00 177.39 175.53 2khe s ARG 80 N -2.14 1.24 -0.15 3.23 3.00 -0.83 -4.12 118.95 119.19 2khe s ARG 80 Ca -0.06 -1.01 -0.04 0.00 0.00 0.00 0.00 55.73 54.62 2khe s ARG 80 Cb 0.02 -1.40 0.07 0.00 0.00 0.00 0.00 34.95 33.63 2khe s ARG 80 CO 0.09 0.35 0.20 0.08 0.00 0.00 0.00 175.30 176.01 2khe s VAL 81 N -0.94 -0.30 0.11 3.52 1.01 -1.26 -0.55 120.40 121.98 2khe s VAL 81 Ca 0.06 0.10 -0.25 0.00 0.00 0.00 0.00 61.98 61.90 2khe s VAL 81 Cb -0.09 -0.50 0.07 0.00 0.00 0.00 0.00 36.38 35.85 2khe s VAL 81 CO 0.03 -0.04 0.62 -0.83 0.00 0.00 0.00 175.10 174.88 2khe s GLY 82 N 2.32 -0.61 1.01 4.51 0.00 -0.84 -4.72 107.32 108.99 2khe s GLY 82 Ca 0.04 0.70 -0.16 0.00 0.00 0.00 0.00 44.72 45.30 2khe s GLY 82 CO -0.09 0.36 -0.05 1.57 0.00 0.00 0.00 173.10 174.89 2khe n HIS 83 N -0.05 -2.04 -0.32 1.90 -0.00 -1.26 -0.20 115.22 113.25 2khe n HIS 83 Ca -0.18 0.20 0.19 0.00 -0.00 0.00 0.00 57.72 57.94 2khe n HIS 83 Cb 0.63 -1.64 0.39 0.00 -0.00 0.00 0.00 29.99 29.38 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 -1.57 1.61 0.00 1.57 0.00 -1.55 0.18 119.26 119.50 2khe h ALA 84 Ca -0.46 0.24 -0.30 0.00 0.00 0.00 0.00 54.91 54.38 2khe h ALA 84 Cb 1.32 0.31 -0.05 0.00 0.00 0.00 0.00 17.79 19.37 2khe h ALA 84 CO 0.33 -0.59 -1.67 2.89 0.00 0.00 0.00 179.25 180.21 2khe n ARG 85 N -5.21 0.57 -0.24 0.00 1.85 -1.26 -4.45 116.66 107.91 2khe n ARG 85 Ca 0.27 0.47 -0.05 0.00 -1.00 0.00 0.00 57.85 57.55 2khe n ARG 85 Cb 0.88 -1.66 0.01 0.00 -1.05 0.00 0.00 32.46 30.64 2khe n ARG 85 CO 0.00 0.00 0.00 0.22 -0.01 0.00 0.00 177.63 177.84 2khe h ASP 86 N -1.00 -1.26 -0.71 2.89 1.82 -1.77 0.67 116.42 117.07 2khe h ASP 86 Ca -0.46 0.25 0.20 0.00 -0.39 0.00 0.00 57.03 56.63 2khe h ASP 86 Cb 1.39 0.63 -0.13 0.00 0.68 0.00 0.00 39.33 41.89 2khe h ASP 86 CO -0.28 -0.30 0.03 0.55 -1.61 0.00 0.00 179.24 177.62 2khe n VAL 87 N -5.44 -0.30 -2.80 2.25 3.14 0.61 -0.36 118.33 115.44 2khe n VAL 87 Ca 0.05 1.56 -0.23 0.00 -2.96 0.00 0.00 64.34 62.76 2khe n VAL 87 Cb 0.36 -2.28 -0.02 0.00 -1.06 0.00 0.00 33.84 30.84 2khe n VAL 87 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2khe n TYR 88 N -4.96 2.87 0.00 1.45 4.19 0.14 -4.92 117.16 115.94 2khe n TYR 88 Ca 0.17 -3.54 0.00 0.00 3.31 0.00 0.00 57.90 57.84 2khe n TYR 88 Cb 0.56 -0.34 0.00 0.00 0.49 0.00 0.00 39.34 40.05 2khe n TYR 88 CO 0.00 0.00 0.00 0.54 0.91 0.00 0.00 176.86 178.31