#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khe s GLY 2 N 0.00 1.49 0.02 3.17 0.00 -1.26 -4.80 107.32 105.94 2khe s GLY 2 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 44.72 44.37 2khe s GLY 2 CO 0.00 0.49 -0.04 -0.19 0.00 0.00 0.00 173.10 173.36 2khe s TYR 3 N -2.33 0.31 0.21 1.90 1.51 -1.26 -4.87 117.35 112.82 2khe s TYR 3 Ca 0.69 -0.49 -0.18 0.00 -1.01 0.00 0.00 57.07 56.08 2khe s TYR 3 Cb -0.22 -0.21 -0.08 0.00 -0.11 0.00 0.00 41.96 41.34 2khe s TYR 3 CO 0.63 -0.16 0.68 0.50 -1.11 0.00 0.00 175.55 176.09 2khe s ARG 4 N -1.37 4.16 -0.45 -0.62 6.06 -1.02 -4.91 118.95 120.80 2khe s ARG 4 Ca -0.14 0.76 -0.11 0.00 -2.50 0.00 0.00 55.73 53.74 2khe s ARG 4 Cb -0.09 -2.86 0.10 0.00 0.06 0.00 0.00 34.95 32.15 2khe s ARG 4 CO -0.01 0.40 0.33 0.42 -2.50 0.00 0.00 175.30 173.94 2khe s ILE 5 N -1.54 4.43 0.25 4.11 -1.09 -1.26 -0.89 121.20 125.21 2khe s ILE 5 Ca 0.42 -1.50 0.11 0.00 -2.23 0.00 0.00 60.65 57.45 2khe s ILE 5 Cb -0.16 -3.78 -0.05 0.00 -1.58 0.00 0.00 42.46 36.89 2khe s ILE 5 CO 0.20 -0.64 -0.12 -1.61 -1.23 0.00 0.00 174.94 171.54 2khe s GLU 6 N 1.44 1.94 -0.05 2.79 0.41 0.49 -5.02 118.70 120.71 2khe s GLU 6 Ca 0.04 -1.54 -0.00 0.00 -0.41 0.00 0.00 54.97 53.06 2khe s GLU 6 Cb -0.25 -1.98 0.03 0.00 -1.78 0.00 0.00 34.13 30.15 2khe s GLU 6 CO 0.02 0.37 0.00 -0.06 -0.49 0.00 0.00 175.26 175.10 2khe s PHE 7 N -2.23 0.43 0.99 1.61 0.40 -1.26 -1.19 117.98 116.74 2khe s PHE 7 Ca 0.29 -0.04 -0.13 0.00 -0.60 0.00 0.00 56.93 56.45 2khe s PHE 7 Cb -0.06 -0.57 0.09 0.00 0.51 0.00 0.00 43.02 42.99 2khe s PHE 7 CO 0.16 -0.21 0.53 -0.25 0.70 0.00 0.00 175.22 176.15 2khe n ASP 8 N 4.61 -1.64 0.02 1.36 8.00 -0.49 -4.74 116.55 123.66 2khe n ASP 8 Ca -0.17 0.23 0.08 0.00 0.71 0.00 0.00 54.79 55.64 2khe n ASP 8 Cb 0.50 -1.22 0.33 0.00 -0.02 0.00 0.00 41.12 40.72 2khe n ASP 8 CO 0.00 0.00 0.00 -0.81 -0.39 0.00 0.00 177.20 176.00 2khe n PRO 9 N -2.52 0.03 -0.12 -0.24 -0.04 -1.26 -2.21 135.00 128.64 2khe n PRO 9 Ca 0.06 0.29 -0.26 0.00 -0.04 0.00 0.00 63.50 63.55 2khe n PRO 9 Cb 0.55 -1.56 -0.11 0.00 -0.04 0.00 0.00 33.50 32.34 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 -1.62 0.59 -0.26 0.54 5.12 -1.26 -4.29 116.66 115.47 2khe n ARG 10 Ca 0.03 0.37 -0.02 0.00 -1.93 0.00 0.00 57.85 56.30 2khe n ARG 10 Cb 0.17 -1.59 0.17 0.00 -1.16 0.00 0.00 32.46 30.06 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 -0.74 1.31 -0.72 7.54 0.00 -1.70 -2.42 119.26 122.53 2khe h ALA 11 Ca -0.57 -0.10 0.14 0.00 0.00 0.00 0.00 54.91 54.38 2khe h ALA 11 Cb 1.53 -0.32 -0.09 0.00 0.00 0.00 0.00 17.79 18.91 2khe h ALA 11 CO -0.32 0.58 0.25 0.93 0.00 0.00 0.00 179.25 180.69 2khe h GLU 12 N 1.11 0.38 -0.12 0.00 4.39 -1.66 0.70 114.58 119.37 2khe h GLU 12 Ca 0.29 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.91 2khe h GLU 12 Cb -0.01 -0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 28.55 2khe h GLU 12 CO -0.05 0.25 -0.12 0.87 -1.16 0.00 0.00 179.01 178.80 2khe h LYS 13 N 0.39 0.30 0.00 2.33 1.79 -1.65 -2.36 116.57 117.36 2khe h LYS 13 Ca 0.39 -0.16 -0.03 0.00 -2.18 0.00 0.00 60.65 58.68 2khe h LYS 13 Cb 0.60 0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 31.25 2khe h LYS 13 CO -0.41 0.70 -0.13 0.93 -1.08 0.00 0.00 179.45 179.46 2khe h GLU 14 N -0.10 0.00 -0.01 3.15 4.39 -0.88 -1.97 114.58 119.16 2khe h GLU 14 Ca 0.02 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.70 2khe h GLU 14 Cb 0.65 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.30 2khe h GLU 14 CO 0.03 0.13 -0.05 1.25 -1.16 0.00 0.00 179.01 179.21 2khe h LEU 15 N 0.00 0.06 -1.64 1.33 7.12 0.49 -3.10 115.31 119.58 2khe h LEU 15 Ca -0.00 -0.66 -0.03 0.00 0.13 0.00 0.00 57.88 57.32 2khe h LEU 15 Cb 0.28 -0.02 -0.01 0.00 -0.53 0.00 0.00 40.66 40.39 2khe h LEU 15 CO 0.02 0.71 -0.05 -0.33 -0.13 0.00 0.00 178.44 178.65 2khe h GLU 16 N -0.59 0.16 -0.66 1.25 5.08 -1.19 -2.21 114.58 116.42 2khe h GLU 16 Ca -0.00 -0.02 -0.05 0.00 -1.00 0.00 0.00 59.36 58.29 2khe h GLU 16 Cb 0.71 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.90 2khe h GLU 16 CO 0.01 0.23 0.22 0.87 -1.00 0.00 0.00 179.01 179.34 2khe h LYS 17 N 0.16 0.99 -7.04 2.33 1.57 -1.37 -3.44 116.57 109.76 2khe h LYS 17 Ca 0.04 -0.19 -0.43 0.00 -1.87 0.00 0.00 60.65 58.20 2khe h LYS 17 Cb 0.20 -0.16 0.22 0.00 0.08 0.00 0.00 32.23 32.58 2khe h LYS 17 CO 0.01 0.84 -0.16 1.28 -0.57 0.00 0.00 179.45 180.84 2khe n LEU 18 N -4.28 -1.91 -4.70 2.94 4.77 -0.83 -4.88 117.00 108.10 2khe n LEU 18 Ca 0.05 -0.26 -0.43 0.00 -0.03 0.00 0.00 56.01 55.35 2khe n LEU 18 Cb 0.20 -1.19 -0.01 0.00 -2.33 0.00 0.00 43.42 40.09 2khe n LEU 18 CO 0.40 -3.45 0.96 -0.67 -1.33 0.00 0.00 177.39 173.31 2khe n ASP 19 N -4.72 2.93 -0.13 -1.43 -0.08 -1.26 -4.77 116.55 107.08 2khe n ASP 19 Ca 0.03 1.20 -0.04 0.00 -1.51 0.00 0.00 54.79 54.46 2khe n ASP 19 Cb 0.55 -1.50 0.04 0.00 2.34 0.00 0.00 41.12 42.56 2khe n ASP 19 CO 0.00 0.00 0.00 0.03 0.12 0.00 0.00 177.20 177.35 2khe h ARG 20 N 2.97 0.15 -0.22 -0.67 3.08 -1.90 0.92 114.38 118.72 2khe h ARG 20 Ca -0.46 -0.01 0.04 0.00 0.07 0.00 0.00 59.98 59.61 2khe h ARG 20 Cb 1.27 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 31.26 2khe h ARG 20 CO 0.66 0.10 0.01 0.93 -1.07 0.00 0.00 179.97 180.59 2khe h GLU 21 N 0.15 0.08 0.35 0.04 5.08 -2.01 -2.61 114.58 115.66 2khe h GLU 21 Ca 0.21 -0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.55 2khe h GLU 21 Cb 0.28 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.52 2khe h GLU 21 CO -0.31 0.05 -0.17 0.28 -1.00 0.00 0.00 179.01 177.86 2khe h VAL 22 N 0.08 0.66 -0.86 3.13 2.07 -1.77 -2.03 116.25 117.53 2khe h VAL 22 Ca 0.10 -0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.75 2khe h VAL 22 Cb 0.13 0.66 -0.14 0.00 -1.52 0.00 0.00 31.29 30.42 2khe h VAL 22 CO -0.17 0.00 -0.40 0.00 0.02 0.00 0.00 177.57 177.02 2khe h ALA 23 N 0.19 -0.02 -0.90 1.67 0.00 -0.64 0.51 119.26 120.06 2khe h ALA 23 Ca -0.05 0.22 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 2khe h ALA 23 Cb 0.36 1.00 -0.04 0.00 0.00 0.00 0.00 17.79 19.10 2khe h ALA 23 CO 0.08 -0.70 0.56 0.00 0.00 0.00 0.00 179.25 179.19 2khe h ARG 24 N -0.06 1.22 -0.92 0.00 3.08 -1.36 -1.88 114.38 114.45 2khe h ARG 24 Ca 0.28 -0.10 0.01 0.00 0.07 0.00 0.00 59.98 60.24 2khe h ARG 24 Cb 0.57 -0.26 -0.05 0.00 0.08 0.00 0.00 29.97 30.31 2khe h ARG 24 CO -0.88 0.84 0.61 -0.09 -1.07 0.00 0.00 179.97 179.38 2khe h ARG 25 N 1.24 1.20 0.54 0.04 2.43 0.65 -1.49 114.38 118.99 2khe h ARG 25 Ca 0.33 -0.07 -0.03 0.00 -0.81 0.00 0.00 59.98 59.40 2khe h ARG 25 Cb -0.07 -0.27 0.01 0.00 -0.42 0.00 0.00 29.97 29.21 2khe h ARG 25 CO -0.06 0.80 -0.26 0.82 -1.51 0.00 0.00 179.97 179.76 2khe h ILE 26 N 1.24 0.06 -0.35 1.20 2.04 -0.27 -1.97 117.51 119.46 2khe h ILE 26 Ca 0.34 -0.48 0.06 0.00 1.00 0.00 0.00 64.86 65.78 2khe h ILE 26 Cb -0.13 0.09 -0.08 0.00 -0.74 0.00 0.00 36.82 35.95 2khe h ILE 26 CO -0.08 0.01 -0.47 -0.07 0.00 0.00 0.00 178.15 177.54 2khe h LEU 27 N -1.17 -1.56 -0.63 1.44 3.38 -1.31 -0.50 115.31 114.96 2khe h LEU 27 Ca -0.07 0.22 0.10 0.00 0.09 0.00 0.00 57.88 58.22 2khe h LEU 27 Cb 0.57 0.66 -0.08 0.00 0.09 0.00 0.00 40.66 41.90 2khe h LEU 27 CO 0.12 -0.40 0.23 0.03 0.09 0.00 0.00 178.44 178.51 2khe h ARG 28 N -0.39 0.39 -0.73 1.13 3.08 -1.38 0.44 114.38 116.93 2khe h ARG 28 Ca 0.11 -0.02 0.16 0.00 0.07 0.00 0.00 59.98 60.29 2khe h ARG 28 Cb 0.60 -0.09 -0.04 0.00 0.08 0.00 0.00 29.97 30.52 2khe h ARG 28 CO -0.55 0.26 0.49 0.35 -1.07 0.00 0.00 179.97 179.45 2khe h PHE 29 N 0.40 0.37 0.05 3.04 3.57 -0.32 1.24 116.94 125.29 2khe h PHE 29 Ca 0.32 0.01 -0.30 0.00 3.53 0.00 0.00 57.97 61.53 2khe h PHE 29 Cb 0.42 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 39.01 2khe h PHE 29 CO -0.17 0.14 -1.67 -0.07 -2.23 0.00 0.00 178.31 174.30 2khe h LEU 30 N 0.31 0.16 -0.10 0.59 3.38 0.13 -1.58 115.31 118.20 2khe h LEU 30 Ca 0.36 -0.30 0.00 0.00 0.09 0.00 0.00 57.88 58.02 2khe h LEU 30 Cb 0.94 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.64 2khe h LEU 30 CO -0.09 1.27 -0.14 0.54 0.09 0.00 0.00 178.44 180.10 2khe n ARG 31 N -3.24 0.34 0.00 1.13 3.00 0.13 -0.35 116.66 117.66 2khe n ARG 31 Ca -0.18 -0.10 -0.01 0.00 -0.01 0.00 0.00 57.85 57.55 2khe n ARG 31 Cb 1.04 -1.50 -0.00 0.00 0.00 0.00 0.00 32.46 32.00 2khe n ARG 31 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 2khe n GLU 32 N -1.24 0.04 0.00 5.56 -0.58 0.41 -4.48 120.64 120.35 2khe n GLU 32 Ca 0.11 0.01 0.00 0.00 -0.42 0.00 0.00 57.16 56.86 2khe n GLU 32 Cb 0.30 -0.30 0.00 0.00 -0.57 0.00 0.00 31.44 30.88 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 -2.82 0.00 -0.31 3.49 5.12 -0.62 -1.58 116.66 119.94 2khe n ARG 33 Ca -0.01 0.45 0.06 0.00 -1.93 0.00 0.00 57.85 56.42 2khe n ARG 33 Cb 0.04 -1.35 0.21 0.00 -1.16 0.00 0.00 32.46 30.20 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 0.83 -0.17 1.55 2.07 -1.55 0.26 116.25 119.25 2khe h VAL 34 Ca 0.00 -0.26 0.05 0.00 0.82 0.00 0.00 66.70 67.30 2khe h VAL 34 Cb 0.00 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 29.72 2khe h VAL 34 CO 0.00 0.14 -0.15 0.00 0.02 0.00 0.00 177.57 177.58 2khe h ALA 35 N 1.52 -0.04 -0.26 1.67 0.00 -0.76 -2.53 119.26 118.87 2khe h ALA 35 Ca 0.45 0.06 -0.17 0.00 0.00 0.00 0.00 54.91 55.25 2khe h ALA 35 Cb 0.53 0.32 -0.00 0.00 0.00 0.00 0.00 17.79 18.63 2khe h ALA 35 CO -0.30 -0.59 -0.53 1.79 0.00 0.00 0.00 179.25 179.62 2khe h THR 36 N -0.17 1.29 -1.30 0.00 1.35 -0.54 -3.45 112.91 110.10 2khe h THR 36 Ca 0.11 -1.73 -0.74 0.00 -0.55 0.00 0.00 66.41 63.50 2khe h THR 36 Cb 0.32 1.64 0.00 0.00 -1.73 0.00 0.00 68.15 68.39 2khe h THR 36 CO -0.27 0.56 1.02 0.18 -0.25 0.00 0.00 175.52 176.76 2khe n LEU 37 N -4.00 2.15 -0.15 3.87 4.77 0.86 -4.78 117.00 119.72 2khe n LEU 37 Ca -0.04 0.93 0.27 0.00 -0.03 0.00 0.00 56.01 57.15 2khe n LEU 37 Cb 0.61 -1.13 0.72 0.00 -2.33 0.00 0.00 43.42 41.29 2khe n LEU 37 CO 0.49 -0.53 1.25 -0.33 -1.33 0.00 0.00 177.39 176.94 2khe h GLU 38 N 8.20 0.00 -4.47 3.23 3.07 -1.86 -3.39 114.58 119.36 2khe h GLU 38 Ca -0.40 0.00 -0.41 0.00 -0.50 0.00 0.00 59.36 58.05 2khe h GLU 38 Cb 1.33 0.00 -0.31 0.00 -0.84 0.00 0.00 28.75 28.93 2khe h GLU 38 CO 0.99 0.00 -0.78 0.16 -1.40 0.00 0.00 179.01 177.97 2khe s ASP 39 N -5.65 1.11 0.00 1.42 -4.77 -1.26 -4.07 116.67 103.44 2khe s ASP 39 Ca -0.05 -0.17 0.15 0.00 -3.30 0.00 0.00 52.55 49.18 2khe s ASP 39 Cb 0.21 -0.32 0.69 0.00 -1.09 0.00 0.00 42.92 42.41 2khe s ASP 39 CO 0.76 0.05 1.43 -0.81 0.70 0.00 0.00 175.17 177.29 2khe n PRO 40 N 3.37 0.12 -1.59 2.11 -0.04 -1.26 -3.18 135.00 134.52 2khe n PRO 40 Ca -0.19 0.19 -0.37 0.00 -0.04 0.00 0.00 63.50 63.09 2khe n PRO 40 Cb 0.54 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.56 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 -1.38 2.73 -0.04 0.54 1.74 -1.26 -4.39 116.66 114.60 2khe n ARG 41 Ca 0.05 -3.40 -0.07 0.00 -0.77 0.00 0.00 57.85 53.66 2khe n ARG 41 Cb 0.14 -2.28 -0.03 0.00 -1.02 0.00 0.00 32.46 29.27 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 -0.75 1.30 -2.26 0.55 2.88 -1.19 -4.69 113.62 109.45 2khe n SER 42 Ca 0.59 0.06 -0.27 0.00 -1.33 0.00 0.00 58.87 57.91 2khe n SER 42 Cb 0.48 -0.20 0.15 0.00 -0.75 0.00 0.00 64.21 63.89 2khe n SER 42 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 2khe n LEU 43 N -3.18 7.05 -3.58 2.46 4.77 -1.26 -4.94 117.00 118.31 2khe n LEU 43 Ca -0.15 -3.83 -0.09 0.00 -0.03 0.00 0.00 56.01 51.91 2khe n LEU 43 Cb 0.62 -0.88 -0.02 0.00 -2.33 0.00 0.00 43.42 40.80 2khe n LEU 43 CO 0.02 1.19 0.53 -0.83 -1.33 0.00 0.00 177.39 176.97 2khe s GLY 44 N -1.48 -0.42 0.09 -0.72 0.00 -1.26 -3.37 107.32 100.16 2khe s GLY 44 Ca 0.59 0.41 0.07 0.00 0.00 0.00 0.00 44.72 45.80 2khe s GLY 44 CO 0.07 0.13 -0.19 -1.83 0.00 0.00 0.00 173.10 171.28 2khe s GLU 45 N -3.56 1.08 0.61 2.90 -1.05 -0.19 -4.85 118.70 113.64 2khe s GLU 45 Ca 0.06 -1.08 -0.17 0.00 -0.15 0.00 0.00 54.97 53.62 2khe s GLU 45 Cb -0.02 -1.27 -0.03 0.00 -0.44 0.00 0.00 34.13 32.37 2khe s GLU 45 CO -0.06 0.30 1.12 -1.25 0.95 0.00 0.00 175.26 176.32 2khe s PRO 46 N -1.78 3.05 0.41 -4.83 0.04 -1.26 -1.57 135.00 129.06 2khe s PRO 46 Ca 0.05 1.49 -0.23 0.00 0.04 0.00 0.00 61.00 62.35 2khe s PRO 46 Cb -0.10 -1.97 -0.10 0.00 0.04 0.00 0.00 34.50 32.37 2khe s PRO 46 CO 0.03 -1.07 1.00 -0.51 0.04 0.00 0.00 177.00 176.49 2khe s LEU 47 N -4.39 4.07 -0.46 -3.56 2.01 0.76 -4.92 118.68 112.19 2khe s LEU 47 Ca 0.70 1.88 0.03 0.00 0.01 0.00 0.00 54.13 56.74 2khe s LEU 47 Cb -0.22 -4.32 0.13 0.00 0.01 0.00 0.00 46.19 41.79 2khe s LEU 47 CO 0.35 -0.43 0.23 -0.13 1.01 0.00 0.00 176.35 177.38 2khe s ARG 48 N -2.74 1.49 0.07 1.70 0.52 -1.26 -4.79 118.95 113.94 2khe s ARG 48 Ca 0.59 -2.16 -0.12 0.00 -0.52 0.00 0.00 55.73 53.53 2khe s ARG 48 Cb -0.17 -2.66 0.01 0.00 0.52 0.00 0.00 34.95 32.66 2khe s ARG 48 CO 0.21 -1.13 0.28 0.20 0.02 0.00 0.00 175.30 174.88 2khe s GLY 49 N 0.22 -0.07 0.14 -3.53 0.00 -1.26 -5.06 107.32 97.76 2khe s GLY 49 Ca 0.17 -0.23 -0.11 0.00 0.00 0.00 0.00 44.72 44.55 2khe s GLY 49 CO -0.01 -0.44 1.47 -0.56 0.00 0.00 0.00 173.10 173.56 2khe h PRO 50 N 2.92 0.93 0.00 2.90 0.13 -2.00 -3.37 132.00 133.50 2khe h PRO 50 Ca -0.33 -0.49 0.00 0.00 -0.87 0.00 0.00 66.00 64.31 2khe h PRO 50 Cb 1.21 0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.36 2khe h PRO 50 CO 0.50 1.14 0.00 0.39 -0.23 0.00 0.00 178.00 179.80 2khe n GLU 51 N -4.08 0.00 -1.09 0.86 1.02 -1.26 -4.89 120.64 111.21 2khe n GLU 51 Ca -0.02 0.44 -0.36 0.00 -0.02 0.00 0.00 57.16 57.19 2khe n GLU 51 Cb 0.54 -1.04 0.06 0.00 -0.02 0.00 0.00 31.44 30.97 2khe n GLU 51 CO 0.00 0.00 0.00 1.47 1.18 0.00 0.00 177.13 179.78 2khe n LEU 52 N -1.81 -2.58 -0.02 -4.62 -0.00 -1.26 -4.98 117.00 101.73 2khe n LEU 52 Ca 0.00 0.42 -0.03 0.00 -0.00 0.00 0.00 56.01 56.40 2khe n LEU 52 Cb 0.00 -0.99 -0.01 0.00 -0.00 0.00 0.00 43.42 42.42 2khe n LEU 52 CO 0.00 -4.54 -0.23 0.61 -0.00 0.00 0.00 177.39 173.23 2khe n GLY 53 N 2.42 -0.29 3.01 1.47 0.00 -1.26 -4.69 105.19 105.85 2khe n GLY 53 Ca 0.05 -0.11 -0.13 0.00 0.00 0.00 0.00 46.02 45.82 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 -1.90 0.16 -0.23 1.61 0.52 -1.26 -4.97 118.95 112.87 2khe s ARG 54 Ca -0.10 0.70 -0.21 0.00 -0.52 0.00 0.00 55.73 55.61 2khe s ARG 54 Cb 0.01 -0.06 0.06 0.00 0.52 0.00 0.00 34.95 35.49 2khe s ARG 54 CO 0.15 -0.26 0.62 -0.06 0.02 0.00 0.00 175.30 175.76 2khe s PHE 55 N 2.18 -0.70 0.03 -0.53 0.08 -1.26 -4.88 117.98 112.90 2khe s PHE 55 Ca -0.01 1.68 0.01 0.00 0.12 0.00 0.00 56.93 58.73 2khe s PHE 55 Cb -0.12 0.26 -0.04 0.00 -0.57 0.00 0.00 43.02 42.55 2khe s PHE 55 CO -0.08 -0.34 0.10 -0.46 -0.10 0.00 0.00 175.22 174.33 2khe s TRP 56 N 0.44 3.29 -0.04 0.36 -0.11 0.53 -0.17 118.94 123.23 2khe s TRP 56 Ca -0.01 0.17 0.02 0.00 1.22 0.00 0.00 56.10 57.50 2khe s TRP 56 Cb -0.04 -1.70 0.01 0.00 -1.50 0.00 0.00 33.47 30.23 2khe s TRP 56 CO -0.01 0.55 -0.09 -1.59 -4.62 0.00 0.00 176.95 171.20 2khe s LYS 57 N -2.05 1.14 0.22 5.86 -2.85 -0.61 -0.14 119.74 121.31 2khe s LYS 57 Ca 0.27 -0.27 0.07 0.00 -1.00 0.00 0.00 55.97 55.03 2khe s LYS 57 Cb -0.12 -1.03 -0.04 0.00 -2.06 0.00 0.00 37.83 34.58 2khe s LYS 57 CO 0.18 0.03 0.15 0.71 0.10 0.00 0.00 175.35 176.52 2khe s TYR 58 N 0.56 3.08 -0.15 1.78 1.51 0.66 -1.02 117.35 123.77 2khe s TYR 58 Ca -0.09 -0.09 0.02 0.00 -1.01 0.00 0.00 57.07 55.90 2khe s TYR 58 Cb -0.13 -1.42 0.01 0.00 -0.11 0.00 0.00 41.96 40.31 2khe s TYR 58 CO 0.01 0.53 -0.21 0.50 -1.11 0.00 0.00 175.55 175.27 2khe s ARG 59 N -3.53 3.01 -0.46 -0.62 3.52 -1.22 -1.87 118.95 117.78 2khe s ARG 59 Ca 0.32 -0.85 0.04 0.00 -0.13 0.00 0.00 55.73 55.11 2khe s ARG 59 Cb -0.09 -2.47 0.12 0.00 -1.56 0.00 0.00 34.95 30.96 2khe s ARG 59 CO 0.24 -0.07 0.21 0.08 -0.81 0.00 0.00 175.30 174.94 2khe s VAL 60 N 0.94 2.34 0.00 7.11 1.01 -0.20 -4.98 120.40 126.62 2khe s VAL 60 Ca -0.04 -2.97 0.00 0.00 0.00 0.00 0.00 61.98 58.98 2khe s VAL 60 Cb -0.15 -2.65 0.00 0.00 0.00 0.00 0.00 36.38 33.58 2khe s VAL 60 CO -0.05 -0.76 0.00 0.61 0.00 0.00 0.00 175.10 174.90 2khe n GLY 61 N 3.46 0.25 1.23 4.51 0.00 -1.26 -0.23 105.19 113.16 2khe n GLY 61 Ca 0.05 0.65 0.04 0.00 0.00 0.00 0.00 46.02 46.77 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 1.33 1.29 -4.10 1.61 5.68 -1.26 -5.06 116.55 116.05 2khe n ASP 62 Ca 0.00 -2.66 -0.17 0.00 -0.50 0.00 0.00 54.79 51.47 2khe n ASP 62 Cb 0.00 -0.38 -0.12 0.00 -1.14 0.00 0.00 41.12 39.48 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 -1.20 0.94 -0.13 2.11 1.51 0.68 -2.02 117.35 119.23 2khe s TYR 63 Ca 0.35 -0.40 0.00 0.00 -1.01 0.00 0.00 57.07 56.01 2khe s TYR 63 Cb 0.38 -0.55 -0.01 0.00 -0.11 0.00 0.00 41.96 41.67 2khe s TYR 63 CO -0.13 -0.01 -0.14 1.03 -1.11 0.00 0.00 175.55 175.19 2khe s ARG 64 N -1.34 3.33 -0.23 -0.62 1.81 0.27 -1.03 118.95 121.13 2khe s ARG 64 Ca -0.03 -0.71 0.02 0.00 -1.72 0.00 0.00 55.73 53.28 2khe s ARG 64 Cb -0.09 -2.61 0.05 0.00 -0.45 0.00 0.00 34.95 31.85 2khe s ARG 64 CO 0.01 0.16 -0.12 -0.51 -0.68 0.00 0.00 175.30 174.16 2khe s LEU 65 N 0.47 2.93 -0.53 2.53 1.43 -0.78 -2.01 118.68 122.72 2khe s LEU 65 Ca -0.10 -1.15 -0.19 0.00 -1.03 0.00 0.00 54.13 51.66 2khe s LEU 65 Cb -0.16 -1.46 0.08 0.00 0.03 0.00 0.00 46.19 44.68 2khe s LEU 65 CO 0.05 -0.15 0.63 -0.63 0.23 0.00 0.00 176.35 176.48 2khe s ILE 66 N 1.21 4.90 0.28 -0.59 -1.09 -0.71 -0.24 121.20 124.95 2khe s ILE 66 Ca -0.05 -0.75 0.11 0.00 -2.23 0.00 0.00 60.65 57.74 2khe s ILE 66 Cb -0.18 -4.35 -0.05 0.00 -1.58 0.00 0.00 42.46 36.30 2khe s ILE 66 CO -0.07 -0.90 -0.13 0.00 -1.23 0.00 0.00 174.94 172.61 2khe s HIS 68 N -2.45 3.07 -0.27 0.00 2.46 0.50 -0.35 115.29 118.25 2khe s HIS 68 Ca 0.31 -1.45 -0.28 0.00 0.47 0.00 0.00 55.06 54.10 2khe s HIS 68 Cb -0.05 -2.09 0.01 0.00 -0.13 0.00 0.00 32.58 30.32 2khe s HIS 68 CO 0.17 -0.70 1.02 0.42 -2.47 0.00 0.00 174.74 173.18 2khe s ILE 69 N 1.35 4.63 -0.88 0.89 1.01 -1.26 -2.01 121.20 124.93 2khe s ILE 69 Ca 0.01 1.81 -0.14 0.00 0.00 0.00 0.00 60.65 62.34 2khe s ILE 69 Cb -0.17 -4.33 0.22 0.00 0.01 0.00 0.00 42.46 38.20 2khe s ILE 69 CO -0.03 -0.31 0.85 -1.10 0.00 0.00 0.00 174.94 174.35 2khe s GLN 70 N 3.35 3.70 0.34 2.79 1.11 0.34 -4.90 119.66 126.40 2khe s GLN 70 Ca 0.43 -2.54 0.11 0.00 0.01 0.00 0.00 55.36 53.37 2khe s GLN 70 Cb -0.14 -4.48 0.90 0.00 -1.01 0.00 0.00 33.01 28.28 2khe s GLN 70 CO 0.11 -1.32 1.77 -0.44 0.01 0.00 0.00 175.29 175.42 2khe h ASP 71 N 7.66 0.64 -0.88 5.90 3.32 -1.93 1.01 116.42 132.14 2khe h ASP 71 Ca 0.13 0.10 0.10 0.00 0.02 0.00 0.00 57.03 57.38 2khe h ASP 71 Cb 1.01 -0.01 -0.12 0.00 0.22 0.00 0.00 39.33 40.43 2khe h ASP 71 CO 0.82 0.17 -0.44 0.54 -1.72 0.00 0.00 179.24 178.60 2khe n ARG 72 N -4.74 -0.31 -0.08 3.56 5.12 -1.26 -1.75 116.66 117.20 2khe n ARG 72 Ca 0.25 1.34 0.08 0.00 -1.93 0.00 0.00 57.85 57.58 2khe n ARG 72 Cb 0.71 -1.97 0.11 0.00 -1.16 0.00 0.00 32.46 30.14 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 -5.18 1.51 -3.97 5.56 -0.58 -0.81 -4.99 120.64 112.17 2khe n GLU 73 Ca 0.05 -2.28 -0.28 0.00 -0.42 0.00 0.00 57.16 54.23 2khe n GLU 73 Cb 0.28 -1.34 -0.01 0.00 -0.57 0.00 0.00 31.44 29.80 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 -1.18 -1.72 -3.05 0.62 0.00 0.34 -4.76 120.51 110.77 2khe n ALA 74 Ca 0.12 -0.12 -0.33 0.00 0.00 0.00 0.00 53.44 53.12 2khe n ALA 74 Cb 0.57 -2.51 -0.14 0.00 0.00 0.00 0.00 19.45 17.37 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 -3.66 2.99 -0.18 0.00 2.01 -0.76 -2.43 115.64 113.61 2khe s THR 75 Ca 0.28 -0.69 -0.09 0.00 0.31 0.00 0.00 61.69 61.49 2khe s THR 75 Cb -0.15 -2.24 -0.05 0.00 0.01 0.00 0.00 72.50 70.07 2khe s THR 75 CO 0.88 0.53 0.14 -0.69 -0.69 0.00 0.00 174.62 174.79 2khe s VAL 76 N 0.28 5.43 -0.18 3.82 1.01 -0.07 -0.51 120.40 130.19 2khe s VAL 76 Ca -0.10 0.21 0.00 0.00 0.00 0.00 0.00 61.98 62.09 2khe s VAL 76 Cb -0.16 -3.46 0.04 0.00 0.00 0.00 0.00 36.38 32.80 2khe s VAL 76 CO 0.06 0.48 -0.10 -0.22 0.00 0.00 0.00 175.10 175.32 2khe s LEU 77 N 0.03 2.03 -0.22 3.92 2.96 -0.85 -0.38 118.68 126.17 2khe s LEU 77 Ca 0.10 -0.76 -0.29 0.00 -0.22 0.00 0.00 54.13 52.96 2khe s LEU 77 Cb -0.11 -1.16 -0.04 0.00 0.50 0.00 0.00 46.19 45.38 2khe s LEU 77 CO -0.00 -0.14 1.81 -0.69 -1.32 0.00 0.00 176.35 176.01 2khe s VAL 78 N 1.46 3.45 -0.11 1.68 1.01 -0.33 -0.37 120.40 127.19 2khe s VAL 78 Ca 0.00 0.49 -0.06 0.00 0.00 0.00 0.00 61.98 62.41 2khe s VAL 78 Cb -0.15 -3.49 -0.05 0.00 0.00 0.00 0.00 36.38 32.68 2khe s VAL 78 CO -0.09 -0.24 0.17 -0.07 0.00 0.00 0.00 175.10 174.88 2khe h LEU 79 N 12.65 -0.01 -8.78 3.92 -0.00 0.48 -1.31 115.31 122.26 2khe h LEU 79 Ca -0.37 -0.19 -0.37 0.00 -0.00 0.00 0.00 57.88 56.95 2khe h LEU 79 Cb 1.18 0.00 -0.14 0.00 -0.00 0.00 0.00 40.66 41.70 2khe h LEU 79 CO 0.99 0.58 -0.70 -0.13 -0.00 0.00 0.00 178.44 179.18 2khe s ARG 80 N -1.74 1.21 -0.18 1.13 1.81 -0.49 -4.12 118.95 116.55 2khe s ARG 80 Ca -0.04 -1.55 -0.04 0.00 -1.72 0.00 0.00 55.73 52.38 2khe s ARG 80 Cb -0.01 -0.74 0.09 0.00 -0.45 0.00 0.00 34.95 33.85 2khe s ARG 80 CO 0.14 0.05 0.30 0.08 -0.68 0.00 0.00 175.30 175.19 2khe s VAL 81 N -3.27 -0.47 0.03 3.52 1.01 -1.26 -1.74 120.40 118.23 2khe s VAL 81 Ca 0.21 0.08 -0.28 0.00 0.00 0.00 0.00 61.98 62.00 2khe s VAL 81 Cb 0.03 -0.62 0.07 0.00 0.00 0.00 0.00 36.38 35.85 2khe s VAL 81 CO 0.04 -0.03 0.64 -0.83 0.00 0.00 0.00 175.10 174.93 2khe s GLY 82 N 2.45 -0.59 0.77 4.51 0.00 -0.85 -4.80 107.32 108.81 2khe s GLY 82 Ca 0.05 0.98 -0.15 0.00 0.00 0.00 0.00 44.72 45.61 2khe s GLY 82 CO -0.12 0.64 0.99 1.57 0.00 0.00 0.00 173.10 176.17 2khe n HIS 83 N 0.41 0.65 -0.02 1.90 -0.00 -1.26 -0.57 115.22 116.33 2khe n HIS 83 Ca -0.18 0.38 -0.14 0.00 -0.00 0.00 0.00 57.72 57.78 2khe n HIS 83 Cb 0.60 -2.06 -0.10 0.00 -0.00 0.00 0.00 29.99 28.44 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 -0.59 -0.87 -1.01 1.57 0.00 -1.67 0.43 119.26 117.13 2khe h ALA 84 Ca -0.47 -0.05 0.34 0.00 0.00 0.00 0.00 54.91 54.73 2khe h ALA 84 Cb 1.32 1.01 -0.15 0.00 0.00 0.00 0.00 17.79 19.96 2khe h ALA 84 CO 0.45 -1.06 0.57 0.00 0.00 0.00 0.00 179.25 179.21 2khe h ARG 85 N -0.54 0.27 0.00 0.00 2.47 -1.91 -2.79 114.38 111.88 2khe h ARG 85 Ca 0.03 -0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.74 2khe h ARG 85 Cb 0.64 -0.06 0.00 0.00 -1.65 0.00 0.00 29.97 28.90 2khe h ARG 85 CO -0.43 0.18 0.00 -3.47 0.56 0.00 0.00 179.97 176.81 2khe n ASP 86 N -5.07 0.00 -4.65 7.04 2.03 -0.07 -4.77 116.55 111.05 2khe n ASP 86 Ca 0.33 0.48 -0.49 0.00 0.52 0.00 0.00 54.79 55.63 2khe n ASP 86 Cb 1.03 -0.26 -0.05 0.00 -0.72 0.00 0.00 41.12 41.12 2khe n ASP 86 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 2khe n VAL 87 N -1.28 0.11 1.63 5.18 0.31 -0.06 -4.84 118.33 119.39 2khe n VAL 87 Ca 0.00 -0.02 0.06 0.00 -0.01 0.00 0.00 64.34 64.37 2khe n VAL 87 Cb 0.00 -1.37 0.26 0.00 -0.91 0.00 0.00 33.84 31.82 2khe n VAL 87 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2khe n TYR 88 N 3.79 0.13 -0.52 3.52 0.18 -1.26 -4.77 117.16 118.24 2khe n TYR 88 Ca 0.19 -0.07 0.00 0.00 1.88 0.00 0.00 57.90 59.90 2khe n TYR 88 Cb 0.25 0.00 0.00 0.00 -0.38 0.00 0.00 39.34 39.21 2khe n TYR 88 CO 0.00 0.00 0.00 0.54 -2.08 0.00 0.00 176.86 175.32