#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 1.87 3.84 3.03 0.00 -1.26 -4.68 105.19 107.99 2khe n GLY 2 Ca 0.00 -0.45 -0.31 0.00 0.00 0.00 0.00 46.02 45.26 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 3.28 0.43 1.61 1.51 -1.26 -5.04 117.35 117.88 2khe s TYR 3 Ca 0.00 1.38 -0.11 0.00 -1.01 0.00 0.00 57.07 57.33 2khe s TYR 3 Cb 0.00 -2.83 -0.06 0.00 -0.11 0.00 0.00 41.96 38.96 2khe s TYR 3 CO 0.00 -1.06 0.81 0.50 -1.11 0.00 0.00 175.55 174.69 2khe s ARG 4 N -5.09 3.79 -0.32 -0.62 3.52 -0.92 -4.92 118.95 114.39 2khe s ARG 4 Ca 0.57 0.53 0.01 0.00 -0.13 0.00 0.00 55.73 56.71 2khe s ARG 4 Cb -0.13 -2.35 0.08 0.00 -1.56 0.00 0.00 34.95 30.99 2khe s ARG 4 CO 0.55 -0.09 0.02 0.42 -0.81 0.00 0.00 175.30 175.39 2khe s ILE 5 N -2.44 2.66 0.19 4.11 -1.09 -1.26 -1.89 121.20 121.48 2khe s ILE 5 Ca 0.52 -1.81 0.10 0.00 -2.23 0.00 0.00 60.65 57.23 2khe s ILE 5 Cb -0.10 -2.70 -0.04 0.00 -1.58 0.00 0.00 42.46 38.03 2khe s ILE 5 CO 0.32 -0.32 -0.17 -1.61 -1.23 0.00 0.00 174.94 171.94 2khe s GLU 6 N 1.11 1.78 -0.08 2.79 0.41 0.13 -5.02 118.70 119.82 2khe s GLU 6 Ca 0.00 -1.40 -0.02 0.00 -0.41 0.00 0.00 54.97 53.15 2khe s GLU 6 Cb -0.20 -2.00 0.03 0.00 -1.78 0.00 0.00 34.13 30.18 2khe s GLU 6 CO -0.04 0.42 0.01 -0.06 -0.49 0.00 0.00 175.26 175.09 2khe s PHE 7 N -1.67 0.68 0.91 1.61 0.40 -1.26 -1.45 117.98 117.20 2khe s PHE 7 Ca 0.23 -0.23 -0.15 0.00 -0.60 0.00 0.00 56.93 56.18 2khe s PHE 7 Cb -0.08 -0.81 -0.04 0.00 0.51 0.00 0.00 43.02 42.59 2khe s PHE 7 CO 0.12 -0.36 0.02 -0.40 0.70 0.00 0.00 175.22 175.30 2khe n ASP 8 N 5.14 -3.28 0.00 1.36 5.75 -1.20 -4.68 116.55 119.65 2khe n ASP 8 Ca -0.07 0.34 0.07 0.00 -0.01 0.00 0.00 54.79 55.12 2khe n ASP 8 Cb 0.50 -1.05 0.31 0.00 -1.03 0.00 0.00 41.12 39.84 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 -0.07 0.01 -0.10 0.11 -0.04 -1.26 -2.25 135.00 131.39 2khe n PRO 9 Ca 0.05 0.26 -0.23 0.00 -0.04 0.00 0.00 63.50 63.54 2khe n PRO 9 Cb 0.53 -1.51 -0.12 0.00 -0.04 0.00 0.00 33.50 32.37 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 -1.52 0.64 -0.10 0.54 5.12 -1.26 -4.40 116.66 115.69 2khe n ARG 10 Ca 0.03 0.28 -0.10 0.00 -1.93 0.00 0.00 57.85 56.13 2khe n ARG 10 Cb 0.17 -1.59 -0.03 0.00 -1.16 0.00 0.00 32.46 29.85 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 -0.35 0.39 -0.95 7.54 0.00 -1.75 -2.44 119.26 121.70 2khe h ALA 11 Ca -0.55 -0.16 0.29 0.00 0.00 0.00 0.00 54.91 54.49 2khe h ALA 11 Cb 1.75 -0.11 -0.17 0.00 0.00 0.00 0.00 17.79 19.26 2khe h ALA 11 CO -0.17 0.04 0.20 0.93 0.00 0.00 0.00 179.25 180.25 2khe h GLU 12 N 0.32 0.08 -0.04 0.00 4.39 -1.67 0.53 114.58 118.19 2khe h GLU 12 Ca 0.09 -0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.71 2khe h GLU 12 Cb 0.26 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 2khe h GLU 12 CO -0.00 0.05 -0.27 0.87 -1.16 0.00 0.00 179.01 178.50 2khe h LYS 13 N 0.08 0.25 -0.29 2.33 1.79 -1.73 -2.45 116.57 116.55 2khe h LYS 13 Ca 0.63 -0.22 0.08 0.00 -2.18 0.00 0.00 60.65 58.97 2khe h LYS 13 Cb 1.38 0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 32.07 2khe h LYS 13 CO -0.80 0.89 0.21 0.93 -1.08 0.00 0.00 179.45 179.61 2khe h GLU 14 N -0.32 0.00 0.09 3.15 4.39 -0.21 -2.01 114.58 119.68 2khe h GLU 14 Ca -0.02 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.67 2khe h GLU 14 Cb 0.96 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.61 2khe h GLU 14 CO 0.06 0.00 -0.04 1.25 -1.16 0.00 0.00 179.01 179.11 2khe h LEU 15 N 0.00 -0.10 -1.73 1.33 5.85 -0.08 -3.29 115.31 117.30 2khe h LEU 15 Ca 0.14 -0.37 0.29 0.00 0.84 0.00 0.00 57.88 58.78 2khe h LEU 15 Cb 0.56 0.03 -0.06 0.00 0.37 0.00 0.00 40.66 41.55 2khe h LEU 15 CO -0.00 0.54 0.73 -0.33 -0.34 0.00 0.00 178.44 179.03 2khe h GLU 16 N -0.96 0.17 -0.16 1.25 5.08 -1.11 0.64 114.58 119.49 2khe h GLU 16 Ca -0.01 -0.01 -0.04 0.00 -1.00 0.00 0.00 59.36 58.29 2khe h GLU 16 Cb 0.47 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 2khe h GLU 16 CO 0.02 0.11 -0.10 0.87 -1.00 0.00 0.00 179.01 178.91 2khe h LYS 17 N 0.17 0.24 -7.27 2.33 1.57 -1.44 -3.44 116.57 108.73 2khe h LYS 17 Ca 0.54 -0.05 -0.41 0.00 -1.87 0.00 0.00 60.65 58.86 2khe h LYS 17 Cb 1.81 -0.04 0.20 0.00 0.08 0.00 0.00 32.23 34.28 2khe h LYS 17 CO -0.13 0.36 0.06 -0.51 -0.57 0.00 0.00 179.45 178.66 2khe s LEU 18 N -8.82 0.32 0.27 2.94 1.43 0.22 -4.93 118.68 110.12 2khe s LEU 18 Ca -0.06 0.82 -0.30 0.00 -1.03 0.00 0.00 54.13 53.57 2khe s LEU 18 Cb 0.16 -2.54 -0.11 0.00 0.03 0.00 0.00 46.19 43.73 2khe s LEU 18 CO 0.73 -4.36 1.56 -0.62 0.23 0.00 0.00 176.35 173.88 2khe s ASP 19 N -3.53 6.47 0.25 2.29 2.15 -1.26 -4.80 116.67 118.24 2khe s ASP 19 Ca 0.69 2.84 -0.05 0.00 0.43 0.00 0.00 52.55 56.47 2khe s ASP 19 Cb -0.13 -2.63 0.48 0.00 -0.30 0.00 0.00 42.92 40.35 2khe s ASP 19 CO 0.57 -0.85 1.65 0.03 -0.17 0.00 0.00 175.17 176.40 2khe h ARG 20 N 5.13 0.15 -0.38 4.34 3.08 -1.91 0.53 114.38 125.33 2khe h ARG 20 Ca -0.46 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 59.57 2khe h ARG 20 Cb 1.22 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 31.21 2khe h ARG 20 CO 0.81 0.10 0.19 1.49 -1.07 0.00 0.00 179.97 181.49 2khe h GLU 21 N 0.16 0.52 0.06 0.04 4.81 -2.00 -2.36 114.58 115.80 2khe h GLU 21 Ca 0.43 -0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.61 2khe h GLU 21 Cb 0.78 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 30.05 2khe h GLU 21 CO -0.62 0.40 -0.03 0.28 -0.73 0.00 0.00 179.01 178.31 2khe h VAL 22 N 0.52 1.24 -0.92 0.32 2.07 -0.37 -1.99 116.25 117.13 2khe h VAL 22 Ca 0.13 -1.08 0.15 0.00 0.82 0.00 0.00 66.70 66.72 2khe h VAL 22 Cb 0.04 1.94 -0.09 0.00 -1.52 0.00 0.00 31.29 31.66 2khe h VAL 22 CO -0.02 0.27 0.53 0.00 0.02 0.00 0.00 177.57 178.37 2khe h ALA 23 N 0.33 1.42 -0.20 1.67 0.00 -0.85 -0.41 119.26 121.21 2khe h ALA 23 Ca -0.01 0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.91 2khe h ALA 23 Cb 0.49 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2khe h ALA 23 CO 0.01 0.01 -0.08 -0.09 0.00 0.00 0.00 179.25 179.11 2khe h ARG 24 N 0.76 0.41 -0.41 0.00 2.43 -1.43 -2.15 114.38 114.00 2khe h ARG 24 Ca 0.49 -0.17 0.05 0.00 -0.81 0.00 0.00 59.98 59.54 2khe h ARG 24 Cb 0.65 -0.02 -0.04 0.00 -0.42 0.00 0.00 29.97 30.14 2khe h ARG 24 CO -0.33 0.69 0.16 -0.09 -1.51 0.00 0.00 179.97 178.89 2khe h ARG 25 N 0.12 0.32 0.68 0.20 2.43 -0.51 -0.39 114.38 117.24 2khe h ARG 25 Ca 0.05 -0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.16 2khe h ARG 25 Cb 0.55 -0.07 0.01 0.00 -0.42 0.00 0.00 29.97 30.04 2khe h ARG 25 CO 0.03 0.21 -0.33 0.82 -1.51 0.00 0.00 179.97 179.19 2khe h ILE 26 N 0.33 0.00 -0.68 1.20 2.04 -1.10 0.61 117.51 119.92 2khe h ILE 26 Ca 0.19 -0.04 0.13 0.00 1.00 0.00 0.00 64.86 66.14 2khe h ILE 26 Cb 0.15 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 36.11 2khe h ILE 26 CO -0.18 0.00 -0.20 -0.07 0.00 0.00 0.00 178.15 177.71 2khe h LEU 27 N -0.95 -0.72 -0.05 1.44 3.38 -1.33 -0.25 115.31 116.82 2khe h LEU 27 Ca -0.09 0.21 0.01 0.00 0.09 0.00 0.00 57.88 58.10 2khe h LEU 27 Cb 0.70 0.45 -0.01 0.00 0.09 0.00 0.00 40.66 41.89 2khe h LEU 27 CO 0.15 -0.24 -0.01 0.03 0.09 0.00 0.00 178.44 178.46 2khe h ARG 28 N -0.03 0.01 -0.98 1.13 3.08 -1.03 0.23 114.38 116.79 2khe h ARG 28 Ca 0.32 -0.00 0.25 0.00 0.07 0.00 0.00 59.98 60.62 2khe h ARG 28 Cb 0.51 -0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.50 2khe h ARG 28 CO -0.71 0.00 0.66 0.35 -1.07 0.00 0.00 179.97 179.21 2khe h PHE 29 N 0.01 0.39 0.13 3.04 3.57 0.85 1.57 116.94 126.50 2khe h PHE 29 Ca 0.02 0.01 -0.32 0.00 3.53 0.00 0.00 57.97 61.22 2khe h PHE 29 Cb 0.03 -0.12 -0.00 0.00 2.79 0.00 0.00 35.95 38.65 2khe h PHE 29 CO -0.11 0.07 -1.62 -0.07 -2.23 0.00 0.00 178.31 174.35 2khe h LEU 30 N 0.26 0.44 -0.05 0.59 3.38 -0.51 -0.78 115.31 118.64 2khe h LEU 30 Ca 0.51 -0.64 0.00 0.00 0.09 0.00 0.00 57.88 57.84 2khe h LEU 30 Cb 1.53 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 42.14 2khe h LEU 30 CO -0.15 1.54 -0.08 0.54 0.09 0.00 0.00 178.44 180.37 2khe n ARG 31 N -3.47 0.29 -0.01 1.13 1.74 0.73 -0.23 116.66 116.84 2khe n ARG 31 Ca -0.19 -0.05 -0.02 0.00 -0.77 0.00 0.00 57.85 56.81 2khe n ARG 31 Cb 1.05 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.99 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 -1.31 0.14 0.00 5.56 -0.58 0.52 -4.43 120.64 120.53 2khe n GLU 32 Ca 0.11 0.05 0.00 0.00 -0.42 0.00 0.00 57.16 56.90 2khe n GLU 32 Cb 0.29 -0.62 0.00 0.00 -0.57 0.00 0.00 31.44 30.54 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 -3.33 0.00 -0.27 3.49 5.12 -0.31 -2.72 116.66 118.63 2khe n ARG 33 Ca -0.04 0.44 0.05 0.00 -1.93 0.00 0.00 57.85 56.38 2khe n ARG 33 Cb 0.13 -1.24 0.19 0.00 -1.16 0.00 0.00 32.46 30.39 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 0.74 -0.91 1.55 2.07 -1.52 0.21 116.25 118.39 2khe h VAL 34 Ca 0.00 -0.20 0.21 0.00 0.82 0.00 0.00 66.70 67.53 2khe h VAL 34 Cb 0.00 0.12 -0.12 0.00 -1.52 0.00 0.00 31.29 29.77 2khe h VAL 34 CO 0.00 0.10 0.46 0.00 0.02 0.00 0.00 177.57 178.15 2khe h ALA 35 N 1.52 1.49 0.00 1.67 0.00 -0.71 -2.76 119.26 120.48 2khe h ALA 35 Ca 0.42 0.13 -0.07 0.00 0.00 0.00 0.00 54.91 55.40 2khe h ALA 35 Cb 0.57 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 2khe h ALA 35 CO -0.35 -0.26 -0.44 1.79 0.00 0.00 0.00 179.25 179.99 2khe h THR 36 N 0.50 1.07 0.00 0.00 1.35 -0.93 -3.40 112.91 111.50 2khe h THR 36 Ca 0.56 -1.95 -0.45 0.00 -0.55 0.00 0.00 66.41 64.02 2khe h THR 36 Cb 1.01 2.16 -0.05 0.00 -1.73 0.00 0.00 68.15 69.54 2khe h THR 36 CO -0.48 0.36 1.20 0.18 -0.25 0.00 0.00 175.52 176.53 2khe n LEU 37 N -4.58 0.35 -0.61 3.87 4.77 0.58 -4.64 117.00 116.74 2khe n LEU 37 Ca -0.15 0.28 0.47 0.00 -0.03 0.00 0.00 56.01 56.57 2khe n LEU 37 Cb 0.44 -0.69 0.72 0.00 -2.33 0.00 0.00 43.42 41.57 2khe n LEU 37 CO 0.22 -0.56 1.31 1.21 -1.33 0.00 0.00 177.39 178.24 2khe n GLU 38 N 6.10 -0.01 -4.19 3.23 2.13 -1.26 -4.15 120.64 122.50 2khe n GLU 38 Ca 0.46 1.00 -0.16 0.00 0.66 0.00 0.00 57.16 59.13 2khe n GLU 38 Cb 0.00 -2.26 -0.14 0.00 0.27 0.00 0.00 31.44 29.31 2khe n GLU 38 CO 0.00 0.00 0.00 0.34 -0.41 0.00 0.00 177.13 177.06 2khe s ASP 39 N -3.94 0.72 0.50 4.31 2.15 -1.26 -4.91 116.67 114.23 2khe s ASP 39 Ca -0.05 -0.15 0.32 0.00 0.43 0.00 0.00 52.55 53.10 2khe s ASP 39 Cb 0.25 -0.07 1.33 0.00 -0.30 0.00 0.00 42.92 44.13 2khe s ASP 39 CO 0.80 0.05 1.94 1.55 -0.17 0.00 0.00 175.17 179.34 2khe h PRO 40 N 5.84 0.00 -1.40 4.34 0.13 -1.88 -3.10 132.00 135.93 2khe h PRO 40 Ca -0.29 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.65 2khe h PRO 40 Cb 1.19 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.23 2khe h PRO 40 CO 0.49 0.00 0.24 0.54 -0.23 0.00 0.00 178.00 179.04 2khe n ARG 41 N -2.92 1.45 -0.12 0.86 1.74 -1.26 -3.95 116.66 112.47 2khe n ARG 41 Ca 0.01 -0.95 -0.21 0.00 -0.77 0.00 0.00 57.85 55.92 2khe n ARG 41 Cb 0.28 -1.37 -0.10 0.00 -1.02 0.00 0.00 32.46 30.25 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 0.45 1.98 -4.82 0.55 2.88 -1.17 -5.00 113.62 108.48 2khe n SER 42 Ca 0.19 0.08 -0.27 0.00 -1.33 0.00 0.00 58.87 57.53 2khe n SER 42 Cb 0.68 -0.54 -0.05 0.00 -0.75 0.00 0.00 64.21 63.55 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 -6.83 3.92 0.00 2.46 1.43 -1.25 -5.01 118.68 113.40 2khe s LEU 43 Ca -0.33 -0.04 0.00 0.00 -1.03 0.00 0.00 54.13 52.73 2khe s LEU 43 Cb 0.11 -2.53 0.00 0.00 0.03 0.00 0.00 46.19 43.79 2khe s LEU 43 CO 0.49 0.09 0.00 0.61 0.23 0.00 0.00 176.35 177.76 2khe n GLY 44 N -0.22 -1.79 2.94 -3.19 0.00 -1.26 -4.78 105.19 96.88 2khe n GLY 44 Ca -0.08 -1.43 -0.12 0.00 0.00 0.00 0.00 46.02 44.39 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 0.00 0.22 0.96 1.61 4.04 0.12 -4.95 118.70 120.70 2khe s GLU 45 Ca 0.00 -0.29 -0.12 0.00 0.04 0.00 0.00 54.97 54.60 2khe s GLU 45 Cb 0.00 -0.07 0.17 0.00 0.02 0.00 0.00 34.13 34.24 2khe s GLU 45 CO 0.00 0.01 1.09 -1.25 -1.84 0.00 0.00 175.26 173.27 2khe s PRO 46 N -0.60 0.74 0.07 -4.83 0.04 -1.26 -1.09 135.00 128.07 2khe s PRO 46 Ca -0.05 0.64 0.01 0.00 0.04 0.00 0.00 61.00 61.64 2khe s PRO 46 Cb -0.04 -1.76 -0.04 0.00 0.04 0.00 0.00 34.50 32.69 2khe s PRO 46 CO -0.00 -2.55 0.19 -0.51 0.04 0.00 0.00 177.00 174.16 2khe s LEU 47 N -6.37 4.24 -0.18 -3.56 2.01 -1.22 -4.76 118.68 108.84 2khe s LEU 47 Ca 0.65 0.21 -0.08 0.00 0.01 0.00 0.00 54.13 54.91 2khe s LEU 47 Cb -0.18 -2.86 0.07 0.00 0.01 0.00 0.00 46.19 43.23 2khe s LEU 47 CO 0.57 0.17 0.41 -0.60 1.01 0.00 0.00 176.35 177.91 2khe s ARG 48 N -2.51 0.36 0.00 1.70 6.06 -1.26 -4.92 118.95 118.37 2khe s ARG 48 Ca 0.34 0.90 0.00 0.00 -2.50 0.00 0.00 55.73 54.47 2khe s ARG 48 Cb -0.13 0.13 0.00 0.00 0.06 0.00 0.00 34.95 35.02 2khe s ARG 48 CO 0.27 -0.20 0.00 0.41 -2.50 0.00 0.00 175.30 173.27 2khe n GLY 49 N 4.80 2.85 0.00 8.12 0.00 -1.26 -4.96 105.19 114.73 2khe n GLY 49 Ca -0.16 -0.68 0.08 0.00 0.00 0.00 0.00 46.02 45.25 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 -0.80 0.46 -1.64 1.61 -0.04 -1.26 -2.49 135.00 130.84 2khe n PRO 50 Ca 0.00 0.02 -0.06 0.00 -0.04 0.00 0.00 63.50 63.42 2khe n PRO 50 Cb 0.00 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.04 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 -1.03 2.04 -4.16 0.54 0.28 -1.26 -5.06 120.64 111.98 2khe n GLU 51 Ca 0.11 -3.42 -0.15 0.00 -0.16 0.00 0.00 57.16 53.55 2khe n GLU 51 Cb 0.06 -1.57 -0.07 0.00 1.43 0.00 0.00 31.44 31.29 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 -2.92 1.18 0.00 -1.84 1.43 -1.04 -5.14 118.68 110.35 2khe s LEU 52 Ca 0.40 -1.47 0.00 0.00 -1.03 0.00 0.00 54.13 52.02 2khe s LEU 52 Cb 0.38 0.95 0.00 0.00 0.03 0.00 0.00 46.19 47.55 2khe s LEU 52 CO -0.04 -1.09 0.00 0.61 0.23 0.00 0.00 176.35 176.06 2khe n GLY 53 N -0.48 4.00 2.24 -3.19 0.00 -1.26 -4.88 105.19 101.62 2khe n GLY 53 Ca 0.03 -0.62 -0.31 0.00 0.00 0.00 0.00 46.02 45.12 2khe n GLY 53 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2khe n ARG 54 N 0.00 2.51 -2.13 1.61 0.63 -1.26 -4.87 116.66 113.15 2khe n ARG 54 Ca 0.00 -2.97 -0.29 0.00 -0.92 0.00 0.00 57.85 53.67 2khe n ARG 54 Cb 0.00 -2.16 0.03 0.00 0.45 0.00 0.00 32.46 30.78 2khe n ARG 54 CO 0.00 0.00 0.00 -0.06 -2.51 0.00 0.00 177.63 175.06 2khe s PHE 55 N -3.45 3.35 0.12 -0.14 0.08 -1.26 -4.36 117.98 112.32 2khe s PHE 55 Ca 0.59 0.90 0.07 0.00 0.12 0.00 0.00 56.93 58.61 2khe s PHE 55 Cb 0.46 -2.85 -0.04 0.00 -0.57 0.00 0.00 43.02 40.02 2khe s PHE 55 CO -0.00 -0.93 -0.16 -0.46 -0.10 0.00 0.00 175.22 173.56 2khe s TRP 56 N -3.16 1.55 -0.22 0.36 -0.11 0.22 -3.37 118.94 114.21 2khe s TRP 56 Ca 0.55 -0.50 -0.00 0.00 1.22 0.00 0.00 56.10 57.37 2khe s TRP 56 Cb -0.11 -0.81 0.02 0.00 -1.50 0.00 0.00 33.47 31.07 2khe s TRP 56 CO 0.49 0.19 -0.13 0.21 -4.62 0.00 0.00 176.95 173.10 2khe s LYS 57 N -2.48 2.90 -0.16 5.86 2.47 -0.25 -1.79 119.74 126.29 2khe s LYS 57 Ca 0.09 -0.91 -0.07 0.00 -1.56 0.00 0.00 55.97 53.52 2khe s LYS 57 Cb -0.06 -2.79 -0.04 0.00 -1.46 0.00 0.00 37.83 33.48 2khe s LYS 57 CO 0.04 -0.31 0.07 0.71 0.16 0.00 0.00 175.35 176.03 2khe s TYR 58 N 1.30 3.32 -0.20 4.03 2.02 -0.21 0.14 117.35 127.75 2khe s TYR 58 Ca 0.02 0.20 -0.08 0.00 -0.37 0.00 0.00 57.07 56.84 2khe s TYR 58 Cb -0.15 -2.02 -0.04 0.00 -0.40 0.00 0.00 41.96 39.35 2khe s TYR 58 CO -0.08 0.32 0.08 0.50 -1.57 0.00 0.00 175.55 174.80 2khe s ARG 59 N -0.06 3.94 -0.55 -0.62 3.00 -1.26 -1.10 118.95 122.30 2khe s ARG 59 Ca 0.07 -0.35 0.05 0.00 -1.00 0.00 0.00 55.73 54.50 2khe s ARG 59 Cb -0.12 -3.28 0.20 0.00 0.00 0.00 0.00 34.95 31.74 2khe s ARG 59 CO 0.01 0.17 0.49 0.28 0.00 0.00 0.00 175.30 176.25 2khe n VAL 60 N 3.87 0.44 0.00 7.11 0.31 -0.48 -4.81 118.33 124.77 2khe n VAL 60 Ca -0.16 -4.31 0.00 0.00 -0.01 0.00 0.00 64.34 59.86 2khe n VAL 60 Cb 0.52 -1.96 0.00 0.00 -0.91 0.00 0.00 33.84 31.49 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 1.98 1.41 0.88 2.92 0.00 -1.26 -2.33 105.19 108.79 2khe n GLY 61 Ca 0.25 0.30 0.05 0.00 0.00 0.00 0.00 46.02 46.62 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 4.39 1.30 -3.95 1.61 9.92 -1.26 -5.05 116.55 123.51 2khe n ASP 62 Ca 0.00 -2.83 -0.15 0.00 -0.53 0.00 0.00 54.79 51.28 2khe n ASP 62 Cb 0.00 -0.39 -0.14 0.00 -0.64 0.00 0.00 41.12 39.95 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 -1.53 0.40 -0.12 1.24 1.51 -0.98 -2.81 117.35 115.06 2khe s TYR 63 Ca 0.31 -0.09 -0.05 0.00 -1.01 0.00 0.00 57.07 56.23 2khe s TYR 63 Cb 0.32 -0.26 -0.04 0.00 -0.11 0.00 0.00 41.96 41.88 2khe s TYR 63 CO -0.09 -0.01 0.07 1.03 -1.11 0.00 0.00 175.55 175.44 2khe s ARG 64 N -0.17 3.39 -0.31 -0.62 1.81 0.15 -1.38 118.95 121.82 2khe s ARG 64 Ca 0.01 -0.29 -0.01 0.00 -1.72 0.00 0.00 55.73 53.73 2khe s ARG 64 Cb -0.02 -3.04 0.10 0.00 -0.45 0.00 0.00 34.95 31.54 2khe s ARG 64 CO -0.00 0.63 0.10 -0.51 -0.68 0.00 0.00 175.30 174.84 2khe s LEU 65 N -0.65 2.19 -0.57 2.53 1.43 -0.26 -2.10 118.68 121.24 2khe s LEU 65 Ca 0.12 -1.63 -0.24 0.00 -1.03 0.00 0.00 54.13 51.35 2khe s LEU 65 Cb -0.12 -0.85 0.04 0.00 0.03 0.00 0.00 46.19 45.30 2khe s LEU 65 CO 0.02 -0.42 0.97 -0.63 0.23 0.00 0.00 176.35 176.52 2khe s ILE 66 N 1.63 4.35 0.39 -0.59 1.01 -0.40 -1.04 121.20 126.55 2khe s ILE 66 Ca 0.10 0.25 0.08 0.00 0.00 0.00 0.00 60.65 61.07 2khe s ILE 66 Cb -0.17 -4.57 -0.06 0.00 0.01 0.00 0.00 42.46 37.67 2khe s ILE 66 CO -0.26 -1.18 0.10 0.00 0.00 0.00 0.00 174.94 173.61 2khe s HIS 68 N -2.60 2.86 -0.28 0.00 2.46 0.35 -0.61 115.29 117.47 2khe s HIS 68 Ca 0.38 -0.77 -0.17 0.00 0.47 0.00 0.00 55.06 54.97 2khe s HIS 68 Cb 0.04 -1.93 -0.03 0.00 -0.13 0.00 0.00 32.58 30.54 2khe s HIS 68 CO 0.21 -0.33 0.46 0.42 -2.47 0.00 0.00 174.74 173.03 2khe s ILE 69 N 0.73 5.10 -0.42 0.89 1.01 -1.26 -0.98 121.20 126.26 2khe s ILE 69 Ca -0.05 0.68 -0.06 0.00 0.00 0.00 0.00 60.65 61.21 2khe s ILE 69 Cb -0.15 -3.81 0.10 0.00 0.01 0.00 0.00 42.46 38.61 2khe s ILE 69 CO 0.02 0.06 0.24 -1.10 0.00 0.00 0.00 174.94 174.15 2khe s GLN 70 N 2.24 2.35 0.26 2.79 -0.21 -0.51 -4.95 119.66 121.63 2khe s GLN 70 Ca 0.19 -1.64 -0.03 0.00 0.02 0.00 0.00 55.36 53.89 2khe s GLN 70 Cb -0.16 -3.69 0.32 0.00 1.00 0.00 0.00 33.01 30.49 2khe s GLN 70 CO 0.10 -1.02 1.79 -0.44 -2.12 0.00 0.00 175.29 173.60 2khe h ASP 71 N 8.26 0.85 -0.78 5.90 3.32 -1.94 0.32 116.42 132.33 2khe h ASP 71 Ca -0.19 -0.16 0.09 0.00 0.02 0.00 0.00 57.03 56.79 2khe h ASP 71 Cb 1.07 -0.22 -0.11 0.00 0.22 0.00 0.00 39.33 40.29 2khe h ASP 71 CO 0.74 0.83 -0.40 0.54 -1.72 0.00 0.00 179.24 179.24 2khe n ARG 72 N -4.26 -0.28 -0.18 3.56 5.12 -1.26 -1.23 116.66 118.13 2khe n ARG 72 Ca 0.04 1.19 0.09 0.00 -1.93 0.00 0.00 57.85 57.24 2khe n ARG 72 Cb 0.24 -1.76 0.15 0.00 -1.16 0.00 0.00 32.46 29.93 2khe n ARG 72 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 2khe n GLU 73 N -5.05 1.29 -4.13 5.56 -0.58 -1.20 -4.99 120.64 111.55 2khe n GLU 73 Ca 0.04 -2.67 -0.31 0.00 -0.42 0.00 0.00 57.16 53.81 2khe n GLU 73 Cb 0.25 -1.49 -0.05 0.00 -0.57 0.00 0.00 31.44 29.58 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 -1.33 -2.10 -3.16 0.62 0.00 0.95 -4.75 120.51 110.74 2khe n ALA 74 Ca 0.16 -0.37 -0.28 0.00 0.00 0.00 0.00 53.44 52.95 2khe n ALA 74 Cb 0.65 -1.39 -0.17 0.00 0.00 0.00 0.00 19.45 18.55 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 -4.10 1.60 -0.25 0.00 2.01 -0.27 -2.16 115.64 112.47 2khe s THR 75 Ca 0.07 -0.77 -0.10 0.00 0.31 0.00 0.00 61.69 61.21 2khe s THR 75 Cb -0.04 -1.39 -0.04 0.00 0.01 0.00 0.00 72.50 71.04 2khe s THR 75 CO 0.95 0.46 0.14 -0.69 -0.69 0.00 0.00 174.62 174.79 2khe s VAL 76 N 0.31 5.08 -0.26 3.82 1.01 -0.79 -1.42 120.40 128.15 2khe s VAL 76 Ca -0.12 0.09 -0.01 0.00 0.00 0.00 0.00 61.98 61.94 2khe s VAL 76 Cb -0.15 -3.38 0.03 0.00 0.00 0.00 0.00 36.38 32.89 2khe s VAL 76 CO 0.05 0.33 -0.06 -0.22 0.00 0.00 0.00 175.10 175.20 2khe s LEU 77 N 1.28 3.33 0.90 3.92 2.96 -0.16 -0.69 118.68 130.22 2khe s LEU 77 Ca 0.07 -1.01 -0.12 0.00 -0.22 0.00 0.00 54.13 52.84 2khe s LEU 77 Cb -0.14 -1.65 0.08 0.00 0.50 0.00 0.00 46.19 44.97 2khe s LEU 77 CO 0.06 -0.16 0.84 0.52 -1.32 0.00 0.00 176.35 176.29 2khe n VAL 78 N 4.63 0.51 0.01 1.68 0.31 -0.53 -0.50 118.33 124.44 2khe n VAL 78 Ca -0.16 -0.14 0.00 0.00 -0.01 0.00 0.00 64.34 64.04 2khe n VAL 78 Cb 0.46 -0.88 0.00 0.00 -0.91 0.00 0.00 33.84 32.51 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 -2.69 0.04 -3.85 7.52 4.77 0.00 -3.22 117.00 119.56 2khe n LEU 79 Ca 0.10 0.03 -0.14 0.00 -0.03 0.00 0.00 56.01 55.97 2khe n LEU 79 Cb 0.52 0.01 -0.15 0.00 -2.33 0.00 0.00 43.42 41.47 2khe n LEU 79 CO 0.50 -0.32 -0.37 -0.60 -1.33 0.00 0.00 177.39 175.27 2khe s ARG 80 N -2.00 0.09 -0.16 3.23 6.06 -0.78 -4.43 118.95 120.96 2khe s ARG 80 Ca 0.00 0.03 -0.01 0.00 -2.50 0.00 0.00 55.73 53.25 2khe s ARG 80 Cb 0.00 -0.18 0.04 0.00 0.06 0.00 0.00 34.95 34.87 2khe s ARG 80 CO 0.00 -0.04 -0.04 0.08 -2.50 0.00 0.00 175.30 172.80 2khe s VAL 81 N 0.37 1.03 0.10 7.11 1.01 -1.26 -1.28 120.40 127.48 2khe s VAL 81 Ca -0.03 -0.59 -0.25 0.00 0.00 0.00 0.00 61.98 61.10 2khe s VAL 81 Cb -0.05 -1.23 0.07 0.00 0.00 0.00 0.00 36.38 35.16 2khe s VAL 81 CO -0.01 0.11 0.62 -0.83 0.00 0.00 0.00 175.10 174.99 2khe s GLY 82 N 1.66 -0.61 0.32 4.51 0.00 -0.89 -4.73 107.32 107.59 2khe s GLY 82 Ca 0.01 0.71 -0.29 0.00 0.00 0.00 0.00 44.72 45.15 2khe s GLY 82 CO -0.08 0.38 1.36 -1.58 0.00 0.00 0.00 173.10 173.18 2khe s HIS 83 N -3.05 2.97 0.00 1.90 5.65 -1.26 -0.67 115.29 120.83 2khe s HIS 83 Ca -0.02 1.30 0.00 0.00 0.25 0.00 0.00 55.06 56.58 2khe s HIS 83 Cb -0.01 -3.76 0.00 0.00 -1.18 0.00 0.00 32.58 27.63 2khe s HIS 83 CO -0.07 -2.20 0.98 0.00 -0.65 0.00 0.00 174.74 172.80 2khe n ALA 84 N 1.08 -0.05 -0.25 1.58 0.00 -1.12 0.29 120.51 122.03 2khe n ALA 84 Ca 0.02 0.00 0.23 0.00 0.00 0.00 0.00 53.44 53.69 2khe n ALA 84 Cb 0.41 0.43 0.43 0.00 0.00 0.00 0.00 19.45 20.72 2khe n ALA 84 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 2khe n ARG 85 N -2.79 -0.05 0.00 0.00 0.63 -1.26 -1.51 116.66 111.68 2khe n ARG 85 Ca 0.00 1.09 0.00 0.00 -0.92 0.00 0.00 57.85 58.02 2khe n ARG 85 Cb 0.00 -1.92 0.00 0.00 0.45 0.00 0.00 32.46 30.99 2khe n ARG 85 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 2khe n ASP 86 N -4.81 0.00 -4.41 6.15 8.00 0.63 -4.88 116.55 117.23 2khe n ASP 86 Ca 0.28 0.55 -0.40 0.00 0.71 0.00 0.00 54.79 55.93 2khe n ASP 86 Cb 0.95 -0.45 0.02 0.00 -0.02 0.00 0.00 41.12 41.61 2khe n ASP 86 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 2khe n VAL 87 N -1.86 1.59 -1.88 2.53 0.31 0.15 -4.85 118.33 114.31 2khe n VAL 87 Ca 0.00 -0.50 -0.41 0.00 -0.01 0.00 0.00 64.34 63.42 2khe n VAL 87 Cb 0.00 -0.48 -0.01 0.00 -0.91 0.00 0.00 33.84 32.45 2khe n VAL 87 CO 0.00 0.00 0.00 -0.47 -1.32 0.00 0.00 176.83 175.04 2khe s TYR 88 N -1.70 2.70 -2.43 3.52 6.14 -1.26 -4.80 117.35 119.51 2khe s TYR 88 Ca 0.64 1.24 0.29 0.00 0.64 0.00 0.00 57.07 59.87 2khe s TYR 88 Cb -0.51 -3.93 1.17 0.00 0.42 0.00 0.00 41.96 39.10 2khe s TYR 88 CO 0.58 -2.70 1.81 -2.13 0.64 0.00 0.00 175.55 173.76