#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 -0.13 3.95 3.17 0.00 -1.26 -4.71 105.19 106.21 2khe n GLY 2 Ca 0.00 -1.22 -0.23 0.00 0.00 0.00 0.00 46.02 44.57 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 -3.31 3.43 0.30 1.61 1.51 -1.26 -5.01 117.35 114.62 2khe s TYR 3 Ca 0.00 0.26 -0.18 0.00 -1.01 0.00 0.00 57.07 56.14 2khe s TYR 3 Cb 0.00 -1.94 -0.09 0.00 -0.11 0.00 0.00 41.96 39.82 2khe s TYR 3 CO 0.00 0.07 0.77 0.50 -1.11 0.00 0.00 175.55 175.78 2khe s ARG 4 N -4.31 4.15 -0.39 -0.62 3.52 -0.92 -4.88 118.95 115.51 2khe s ARG 4 Ca 0.41 0.83 -0.09 0.00 -0.13 0.00 0.00 55.73 56.76 2khe s ARG 4 Cb -0.10 -2.58 0.06 0.00 -1.56 0.00 0.00 34.95 30.77 2khe s ARG 4 CO 0.35 0.22 0.21 0.42 -0.81 0.00 0.00 175.30 175.69 2khe s ILE 5 N -1.82 4.15 0.19 4.11 -1.09 -1.26 -0.63 121.20 124.85 2khe s ILE 5 Ca 0.51 -1.24 0.11 0.00 -2.23 0.00 0.00 60.65 57.80 2khe s ILE 5 Cb -0.13 -3.46 -0.04 0.00 -1.58 0.00 0.00 42.46 37.25 2khe s ILE 5 CO 0.19 -0.37 -0.24 -1.61 -1.23 0.00 0.00 174.94 171.68 2khe s GLU 6 N 1.44 1.53 -0.05 2.79 0.41 0.47 -5.01 118.70 120.28 2khe s GLU 6 Ca 0.02 -1.51 -0.00 0.00 -0.41 0.00 0.00 54.97 53.07 2khe s GLU 6 Cb -0.21 -1.86 0.03 0.00 -1.78 0.00 0.00 34.13 30.30 2khe s GLU 6 CO 0.03 0.40 -0.01 -0.06 -0.49 0.00 0.00 175.26 175.13 2khe s PHE 7 N -1.64 0.52 0.86 1.61 0.40 -1.26 -1.17 117.98 117.29 2khe s PHE 7 Ca 0.21 -0.09 -0.14 0.00 -0.60 0.00 0.00 56.93 56.31 2khe s PHE 7 Cb -0.08 -0.60 0.03 0.00 0.51 0.00 0.00 43.02 42.88 2khe s PHE 7 CO 0.10 -0.21 0.63 -0.40 0.70 0.00 0.00 175.22 176.04 2khe n ASP 8 N 4.46 -1.12 0.00 1.36 5.75 -1.03 -4.75 116.55 121.21 2khe n ASP 8 Ca -0.19 0.46 0.07 0.00 -0.01 0.00 0.00 54.79 55.12 2khe n ASP 8 Cb 0.50 -1.28 0.31 0.00 -1.03 0.00 0.00 41.12 39.62 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 -1.83 0.02 -0.10 0.11 -0.04 -1.26 -2.30 135.00 129.60 2khe n PRO 9 Ca 0.09 0.25 -0.23 0.00 -0.04 0.00 0.00 63.50 63.57 2khe n PRO 9 Cb 0.52 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.36 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 0.64 0.13 0.54 3.00 -1.26 -4.47 116.66 113.76 2khe n ARG 10 Ca 0.04 0.27 -0.14 0.00 -0.01 0.00 0.00 57.85 58.01 2khe n ARG 10 Cb 0.16 -1.59 -0.08 0.00 0.00 0.00 0.00 32.46 30.95 2khe n ARG 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2khe h ALA 11 N -0.34 -0.30 -0.99 7.54 0.00 -1.76 -2.44 119.26 120.97 2khe h ALA 11 Ca -0.55 -0.15 0.36 0.00 0.00 0.00 0.00 54.91 54.58 2khe h ALA 11 Cb 1.76 0.12 -0.12 0.00 0.00 0.00 0.00 17.79 19.54 2khe h ALA 11 CO -0.16 -0.56 0.60 0.39 0.00 0.00 0.00 179.25 179.52 2khe n GLU 12 N -5.12 -0.04 -0.04 0.00 1.02 -0.97 0.11 120.64 115.60 2khe n GLU 12 Ca -0.09 1.04 -0.17 0.00 -0.02 0.00 0.00 57.16 57.92 2khe n GLU 12 Cb 0.21 -1.98 -0.13 0.00 -0.02 0.00 0.00 31.44 29.52 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 0.10 -0.75 3.49 1.79 -1.74 -1.86 116.57 117.61 2khe h LYS 13 Ca 0.70 -0.17 0.12 0.00 -2.18 0.00 0.00 60.65 59.11 2khe h LYS 13 Cb 2.09 0.06 -0.08 0.00 -1.58 0.00 0.00 32.23 32.73 2khe h LYS 13 CO -0.47 1.08 0.36 0.93 -1.08 0.00 0.00 179.45 180.28 2khe h GLU 14 N -0.77 0.55 0.01 3.15 4.39 0.12 -1.57 114.58 120.47 2khe h GLU 14 Ca -0.11 -0.03 -0.11 0.00 0.34 0.00 0.00 59.36 59.45 2khe h GLU 14 Cb 1.28 -0.12 0.01 0.00 -0.10 0.00 0.00 28.75 29.82 2khe h GLU 14 CO 0.02 0.37 -0.42 1.25 -1.16 0.00 0.00 179.01 179.06 2khe h LEU 15 N 0.57 0.35 -2.00 1.33 6.46 -0.69 -3.23 115.31 118.11 2khe h LEU 15 Ca 0.39 -0.80 0.31 0.00 -0.12 0.00 0.00 57.88 57.67 2khe h LEU 15 Cb 0.49 -0.11 -0.04 0.00 -0.73 0.00 0.00 40.66 40.27 2khe h LEU 15 CO -0.32 1.11 0.78 -0.33 -0.62 0.00 0.00 178.44 179.06 2khe h GLU 16 N -0.36 0.00 -0.06 1.25 4.39 -0.89 0.72 114.58 119.63 2khe h GLU 16 Ca -0.06 0.00 -0.15 0.00 0.34 0.00 0.00 59.36 59.49 2khe h GLU 16 Cb 1.18 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.82 2khe h GLU 16 CO 0.08 0.00 -0.63 0.87 -1.16 0.00 0.00 179.01 178.17 2khe h LYS 17 N 0.00 0.23 -6.83 2.33 1.57 -1.31 -3.46 116.57 109.10 2khe h LYS 17 Ca 0.52 -0.17 -0.41 0.00 -1.87 0.00 0.00 60.65 58.72 2khe h LYS 17 Cb 2.08 0.03 0.22 0.00 0.08 0.00 0.00 32.23 34.63 2khe h LYS 17 CO -0.01 0.79 -0.49 1.28 -0.57 0.00 0.00 179.45 180.45 2khe n LEU 18 N -3.85 -1.87 -4.66 2.94 4.77 0.25 -4.81 117.00 109.78 2khe n LEU 18 Ca -0.02 -0.28 -0.49 0.00 -0.03 0.00 0.00 56.01 55.18 2khe n LEU 18 Cb 0.64 -1.06 -0.05 0.00 -2.33 0.00 0.00 43.42 40.62 2khe n LEU 18 CO 0.45 -3.41 1.20 -0.67 -1.33 0.00 0.00 177.39 173.63 2khe n ASP 19 N -3.54 2.78 -0.31 -1.43 2.03 -1.26 -4.74 116.55 110.08 2khe n ASP 19 Ca 0.03 1.07 0.15 0.00 0.52 0.00 0.00 54.79 56.56 2khe n ASP 19 Cb 0.57 -1.34 0.32 0.00 -0.72 0.00 0.00 41.12 39.95 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 6.44 0.12 -0.03 -0.67 2.47 -1.88 0.26 114.38 121.10 2khe h ARG 20 Ca -0.46 -0.01 -0.00 0.00 -1.26 0.00 0.00 59.98 58.25 2khe h ARG 20 Cb 1.28 -0.03 -0.00 0.00 -1.65 0.00 0.00 29.97 29.57 2khe h ARG 20 CO 0.88 0.08 0.02 0.93 0.56 0.00 0.00 179.97 182.44 2khe h GLU 21 N 0.13 0.04 0.10 0.04 5.08 -2.00 -2.48 114.58 115.49 2khe h GLU 21 Ca 0.60 -0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.96 2khe h GLU 21 Cb 1.26 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.48 2khe h GLU 21 CO -0.74 0.07 -0.16 0.28 -1.00 0.00 0.00 179.01 177.45 2khe h VAL 22 N 0.01 0.64 -0.48 3.13 2.07 -0.92 -1.37 116.25 119.32 2khe h VAL 22 Ca 0.01 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.62 2khe h VAL 22 Cb 0.03 0.64 -0.10 0.00 -1.52 0.00 0.00 31.29 30.34 2khe h VAL 22 CO -0.00 0.00 -0.33 0.00 0.02 0.00 0.00 177.57 177.25 2khe h ALA 23 N 0.53 -0.14 -0.95 1.67 0.00 -0.94 0.66 119.26 120.10 2khe h ALA 23 Ca 0.02 0.13 0.05 0.00 0.00 0.00 0.00 54.91 55.10 2khe h ALA 23 Cb 0.33 0.74 -0.06 0.00 0.00 0.00 0.00 17.79 18.80 2khe h ALA 23 CO -0.08 -0.71 0.61 -0.09 0.00 0.00 0.00 179.25 178.98 2khe h ARG 24 N -0.22 1.12 -0.42 0.00 2.43 -1.24 -2.25 114.38 113.81 2khe h ARG 24 Ca 0.19 -0.07 0.03 0.00 -0.81 0.00 0.00 59.98 59.33 2khe h ARG 24 Cb 0.54 -0.25 -0.04 0.00 -0.42 0.00 0.00 29.97 29.80 2khe h ARG 24 CO -0.60 0.74 0.20 -0.09 -1.51 0.00 0.00 179.97 178.72 2khe h ARG 25 N 1.15 0.40 0.55 0.20 2.43 0.22 0.11 114.38 119.44 2khe h ARG 25 Ca 0.39 -0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 59.51 2khe h ARG 25 Cb 0.07 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 29.52 2khe h ARG 25 CO -0.14 0.27 -0.32 0.82 -1.51 0.00 0.00 179.97 179.08 2khe h ILE 26 N 0.41 0.34 -0.89 1.20 2.04 -0.58 0.21 117.51 120.24 2khe h ILE 26 Ca 0.18 0.00 0.07 0.00 1.00 0.00 0.00 64.86 66.11 2khe h ILE 26 Cb 0.09 0.34 -0.07 0.00 -0.74 0.00 0.00 36.82 36.45 2khe h ILE 26 CO -0.13 0.00 0.55 -0.07 0.00 0.00 0.00 178.15 178.50 2khe h LEU 27 N -0.82 0.85 -1.33 1.44 3.38 -1.28 0.86 115.31 118.41 2khe h LEU 27 Ca -0.07 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 2khe h LEU 27 Cb 0.66 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.25 2khe h LEU 27 CO 0.08 0.53 -0.07 -0.09 0.09 0.00 0.00 178.44 178.98 2khe h ARG 28 N 0.98 0.00 0.05 1.13 2.43 -0.51 0.12 114.38 118.58 2khe h ARG 28 Ca 0.40 0.00 -0.27 0.00 -0.81 0.00 0.00 59.98 59.30 2khe h ARG 28 Cb 0.22 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.75 2khe h ARG 28 CO -0.19 0.07 -1.36 0.35 -1.51 0.00 0.00 179.97 177.33 2khe h PHE 29 N 0.00 0.19 0.00 2.20 3.57 0.16 -2.57 116.94 120.49 2khe h PHE 29 Ca -0.00 -0.14 -0.00 0.00 3.53 0.00 0.00 57.97 61.36 2khe h PHE 29 Cb 0.59 -0.01 -0.00 0.00 2.79 0.00 0.00 35.95 39.32 2khe h PHE 29 CO 0.00 1.15 -1.02 1.28 -2.23 0.00 0.00 178.31 177.49 2khe n LEU 30 N -3.33 0.85 0.05 0.59 4.77 -0.09 -1.90 117.00 117.95 2khe n LEU 30 Ca -0.10 0.33 0.11 0.00 -0.03 0.00 0.00 56.01 56.32 2khe n LEU 30 Cb 1.01 -0.06 0.04 0.00 -2.33 0.00 0.00 43.42 42.08 2khe n LEU 30 CO 0.48 -0.18 0.03 -2.11 -1.33 0.00 0.00 177.39 174.28 2khe n ARG 31 N -2.68 0.41 -0.04 3.23 1.85 0.41 -1.83 116.66 118.01 2khe n ARG 31 Ca -0.00 0.04 -0.05 0.00 -1.00 0.00 0.00 57.85 56.83 2khe n ARG 31 Cb 0.56 -1.68 -0.02 0.00 -1.05 0.00 0.00 32.46 30.27 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 -2.22 0.32 0.00 2.89 -0.58 -0.97 -4.28 120.64 115.79 2khe n GLU 32 Ca 0.01 0.13 0.00 0.00 -0.42 0.00 0.00 57.16 56.88 2khe n GLU 32 Cb 0.48 -1.04 0.00 0.00 -0.57 0.00 0.00 31.44 30.31 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 -3.98 0.00 -0.31 3.49 5.12 -0.80 -1.95 116.66 118.23 2khe n ARG 33 Ca -0.08 0.37 0.09 0.00 -1.93 0.00 0.00 57.85 56.29 2khe n ARG 33 Cb 0.31 -1.19 0.25 0.00 -1.16 0.00 0.00 32.46 30.67 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 0.72 -0.43 1.55 2.07 -1.64 -0.01 116.25 118.51 2khe h VAL 34 Ca 0.00 -0.23 0.07 0.00 0.82 0.00 0.00 66.70 67.36 2khe h VAL 34 Cb 0.00 -0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 29.71 2khe h VAL 34 CO 0.00 0.12 0.07 0.00 0.02 0.00 0.00 177.57 177.78 2khe h ALA 35 N 1.58 0.46 0.50 1.67 0.00 -1.45 -3.14 119.26 118.88 2khe h ALA 35 Ca 0.50 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.48 2khe h ALA 35 Cb 0.72 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.65 2khe h ALA 35 CO -0.37 -0.33 -0.24 1.79 0.00 0.00 0.00 179.25 180.10 2khe h THR 36 N 0.20 0.00 -0.79 0.00 1.35 -0.54 -3.40 112.91 109.72 2khe h THR 36 Ca 0.21 -0.48 -0.68 0.00 -0.55 0.00 0.00 66.41 64.91 2khe h THR 36 Cb 0.27 0.00 0.01 0.00 -1.73 0.00 0.00 68.15 66.71 2khe h THR 36 CO -0.29 0.00 0.46 0.18 -0.25 0.00 0.00 175.52 175.62 2khe n LEU 37 N -5.14 0.79 -0.30 3.87 4.77 -0.14 -4.75 117.00 116.10 2khe n LEU 37 Ca -0.08 0.93 0.19 0.00 -0.03 0.00 0.00 56.01 57.02 2khe n LEU 37 Cb 0.26 -0.70 0.45 0.00 -2.33 0.00 0.00 43.42 41.11 2khe n LEU 37 CO 0.20 -0.80 1.21 -0.08 -1.33 0.00 0.00 177.39 176.59 2khe h GLU 38 N 3.68 0.49 -5.51 3.23 4.81 -1.87 -3.40 114.58 116.02 2khe h GLU 38 Ca -0.36 -0.03 -0.52 0.00 -0.13 0.00 0.00 59.36 58.33 2khe h GLU 38 Cb 1.09 -0.11 -0.29 0.00 0.63 0.00 0.00 28.75 30.07 2khe h GLU 38 CO 0.73 0.33 -0.82 -0.51 -0.73 0.00 0.00 179.01 178.00 2khe s ASP 39 N -5.44 1.88 0.14 1.04 1.01 -1.26 -4.72 116.67 109.32 2khe s ASP 39 Ca -0.09 -0.30 0.19 0.00 0.71 0.00 0.00 52.55 53.06 2khe s ASP 39 Cb 0.24 -0.21 0.81 0.00 1.01 0.00 0.00 42.92 44.78 2khe s ASP 39 CO 0.79 0.19 1.60 -0.81 0.21 0.00 0.00 175.17 177.15 2khe n PRO 40 N 2.65 0.11 -1.35 8.23 -0.04 -1.26 -3.37 135.00 139.97 2khe n PRO 40 Ca -0.15 0.35 -0.26 0.00 -0.04 0.00 0.00 63.50 63.40 2khe n PRO 40 Cb 0.54 -1.70 -0.01 0.00 -0.04 0.00 0.00 33.50 32.29 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 -1.91 2.29 -0.05 0.54 1.74 -1.26 -4.15 116.66 113.86 2khe n ARG 41 Ca 0.03 -2.32 -0.07 0.00 -0.77 0.00 0.00 57.85 54.71 2khe n ARG 41 Cb 0.20 -2.02 -0.05 0.00 -1.02 0.00 0.00 32.46 29.57 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 0.43 3.14 0.00 0.55 2.88 -1.22 -4.91 113.62 114.48 2khe n SER 42 Ca 0.45 -0.05 0.00 0.00 -1.33 0.00 0.00 58.87 57.94 2khe n SER 42 Cb 0.54 -0.08 0.00 0.00 -0.75 0.00 0.00 64.21 63.92 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 -2.77 0.00 -4.22 2.46 4.77 -1.26 -5.02 117.00 110.96 2khe n LEU 43 Ca -0.19 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.46 2khe n LEU 43 Cb 0.71 -0.44 0.14 0.00 -2.33 0.00 0.00 43.42 41.50 2khe n LEU 43 CO 0.12 -0.44 -0.85 0.61 -1.33 0.00 0.00 177.39 175.49 2khe n GLY 44 N 1.63 -2.62 3.26 -0.72 0.00 -1.26 -4.91 105.19 100.56 2khe n GLY 44 Ca 0.00 -0.65 -0.25 0.00 0.00 0.00 0.00 46.02 45.11 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 -3.14 1.36 0.48 1.61 -1.05 0.44 -4.86 118.70 113.55 2khe s GLU 45 Ca 0.52 -0.97 -0.22 0.00 -0.15 0.00 0.00 54.97 54.14 2khe s GLU 45 Cb -0.08 -1.49 -0.07 0.00 -0.44 0.00 0.00 34.13 32.05 2khe s GLU 45 CO 0.67 0.38 1.16 -1.25 0.95 0.00 0.00 175.26 177.16 2khe s PRO 46 N -1.28 3.65 0.63 -4.83 0.04 -1.26 -1.99 135.00 129.96 2khe s PRO 46 Ca 0.07 1.73 -0.12 0.00 0.04 0.00 0.00 61.00 62.72 2khe s PRO 46 Cb -0.09 -2.30 -0.03 0.00 0.04 0.00 0.00 34.50 32.12 2khe s PRO 46 CO 0.02 -0.63 1.04 -1.17 0.04 0.00 0.00 177.00 176.30 2khe s LEU 47 N -3.22 3.29 0.10 -3.56 2.96 -0.89 -4.95 118.68 112.41 2khe s LEU 47 Ca 0.66 1.58 0.07 0.00 -0.22 0.00 0.00 54.13 56.22 2khe s LEU 47 Cb -0.27 -4.50 -0.03 0.00 0.50 0.00 0.00 46.19 41.89 2khe s LEU 47 CO 0.33 -1.09 -0.18 -0.60 -1.32 0.00 0.00 176.35 173.48 2khe s ARG 48 N -4.78 1.05 0.00 1.98 6.06 -1.26 -4.22 118.95 117.77 2khe s ARG 48 Ca 0.58 -1.13 0.00 0.00 -2.50 0.00 0.00 55.73 52.68 2khe s ARG 48 Cb -0.13 -1.20 0.00 0.00 0.06 0.00 0.00 34.95 33.68 2khe s ARG 48 CO 0.48 0.27 0.00 0.41 -2.50 0.00 0.00 175.30 173.96 2khe n GLY 49 N 1.03 -2.15 0.10 8.12 0.00 -1.24 -4.78 105.19 106.26 2khe n GLY 49 Ca -0.19 -1.28 -0.13 0.00 0.00 0.00 0.00 46.02 44.41 2khe n GLY 49 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2khe h PRO 50 N 0.05 0.19 0.00 1.61 0.13 -2.06 -3.39 132.00 128.53 2khe h PRO 50 Ca 0.00 -0.10 -0.00 0.00 -0.87 0.00 0.00 66.00 65.02 2khe h PRO 50 Cb 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.13 2khe h PRO 50 CO 0.00 0.63 -1.03 -0.85 -0.23 0.00 0.00 178.00 176.52 2khe n GLU 51 N -4.69 1.80 -1.53 0.86 0.28 -1.26 -5.05 120.64 111.04 2khe n GLU 51 Ca -0.07 -0.00 -0.31 0.00 -0.16 0.00 0.00 57.16 56.62 2khe n GLU 51 Cb 0.31 -1.01 0.06 0.00 1.43 0.00 0.00 31.44 32.22 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 -3.49 3.12 0.00 -1.84 2.01 -1.26 -4.75 118.68 112.47 2khe s LEU 52 Ca -0.00 1.64 0.00 0.00 0.01 0.00 0.00 54.13 55.78 2khe s LEU 52 Cb 0.00 -4.50 0.00 0.00 0.01 0.00 0.00 46.19 41.70 2khe s LEU 52 CO 0.02 -1.52 0.00 0.61 1.01 0.00 0.00 176.35 176.47 2khe n GLY 53 N -1.89 0.68 2.29 -3.19 0.00 -1.26 -3.73 105.19 98.08 2khe n GLY 53 Ca 0.08 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.75 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 3.54 -3.63 1.61 3.00 -1.26 -3.71 116.66 116.21 2khe n ARG 54 Ca 0.00 -2.19 -0.04 0.00 -0.00 0.00 0.00 57.85 55.62 2khe n ARG 54 Cb 0.00 -2.64 -0.06 0.00 0.00 0.00 0.00 32.46 29.75 2khe n ARG 54 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 2khe s PHE 55 N 1.47 -1.13 -0.18 -0.14 0.40 -1.26 -4.81 117.98 112.33 2khe s PHE 55 Ca 0.67 1.97 -0.13 0.00 -0.60 0.00 0.00 56.93 58.84 2khe s PHE 55 Cb 0.21 0.59 -0.05 0.00 0.51 0.00 0.00 43.02 44.28 2khe s PHE 55 CO -0.06 -0.60 0.25 -0.46 0.70 0.00 0.00 175.22 175.05 2khe s TRP 56 N 2.78 3.43 -0.10 0.36 -0.11 0.02 -2.10 118.94 123.21 2khe s TRP 56 Ca -0.03 0.50 0.01 0.00 1.22 0.00 0.00 56.10 57.80 2khe s TRP 56 Cb -0.12 -2.31 -0.02 0.00 -1.50 0.00 0.00 33.47 29.51 2khe s TRP 56 CO -0.17 0.21 -0.11 0.15 -4.62 0.00 0.00 176.95 172.41 2khe s LYS 57 N 0.59 3.04 0.21 5.86 3.01 -0.84 0.09 119.74 131.70 2khe s LYS 57 Ca 0.14 -0.64 0.06 0.00 -1.01 0.00 0.00 55.97 54.52 2khe s LYS 57 Cb -0.13 -2.59 -0.04 0.00 -1.01 0.00 0.00 37.83 34.07 2khe s LYS 57 CO 0.03 0.43 0.16 0.71 0.51 0.00 0.00 175.35 177.18 2khe s TYR 58 N -0.19 3.11 -0.18 3.18 2.02 0.72 -0.42 117.35 125.59 2khe s TYR 58 Ca 0.01 -0.07 0.01 0.00 -0.37 0.00 0.00 57.07 56.65 2khe s TYR 58 Cb -0.13 -1.45 0.03 0.00 -0.40 0.00 0.00 41.96 40.01 2khe s TYR 58 CO 0.03 0.52 -0.16 -0.98 -1.57 0.00 0.00 175.55 173.40 2khe s ARG 59 N -3.48 2.54 -0.55 -0.62 1.70 -1.26 -1.63 118.95 115.65 2khe s ARG 59 Ca 0.32 -0.81 -0.01 0.00 -0.47 0.00 0.00 55.73 54.76 2khe s ARG 59 Cb -0.09 -2.45 0.14 0.00 -0.57 0.00 0.00 34.95 31.99 2khe s ARG 59 CO 0.24 -0.30 0.34 0.08 -1.08 0.00 0.00 175.30 174.58 2khe s VAL 60 N 1.34 3.32 0.00 4.99 1.01 -0.15 -4.97 120.40 125.94 2khe s VAL 60 Ca 0.02 -2.85 0.00 0.00 0.00 0.00 0.00 61.98 59.15 2khe s VAL 60 Cb -0.14 -3.22 0.00 0.00 0.00 0.00 0.00 36.38 33.02 2khe s VAL 60 CO -0.11 -0.81 0.00 0.61 0.00 0.00 0.00 175.10 174.79 2khe n GLY 61 N 3.63 0.25 2.54 4.51 0.00 -1.26 -1.03 105.19 113.83 2khe n GLY 61 Ca 0.05 0.67 -0.09 0.00 0.00 0.00 0.00 46.02 46.66 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 1.69 2.80 -3.81 1.61 8.00 -1.26 -5.06 116.55 120.51 2khe n ASP 62 Ca 0.00 -2.65 -0.12 0.00 0.71 0.00 0.00 54.79 52.72 2khe n ASP 62 Cb 0.00 -0.43 -0.12 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 -3.73 -0.19 -0.16 1.24 1.51 -0.20 -3.34 117.35 112.49 2khe s TYR 63 Ca 0.36 0.46 -0.05 0.00 -1.01 0.00 0.00 57.07 56.82 2khe s TYR 63 Cb 0.35 0.06 -0.03 0.00 -0.11 0.00 0.00 41.96 42.23 2khe s TYR 63 CO -0.01 -0.13 0.02 1.03 -1.11 0.00 0.00 175.55 175.34 2khe s ARG 64 N -0.09 3.71 -0.21 -0.62 1.81 0.19 -0.98 118.95 122.76 2khe s ARG 64 Ca -0.02 -0.42 0.01 0.00 -1.72 0.00 0.00 55.73 53.59 2khe s ARG 64 Cb -0.02 -3.04 0.04 0.00 -0.45 0.00 0.00 34.95 31.49 2khe s ARG 64 CO 0.01 0.33 -0.12 -0.51 -0.68 0.00 0.00 175.30 174.33 2khe s LEU 65 N 0.16 2.46 -0.57 2.53 1.43 -0.65 -2.17 118.68 121.88 2khe s LEU 65 Ca 0.02 -0.95 -0.23 0.00 -1.03 0.00 0.00 54.13 51.94 2khe s LEU 65 Cb -0.13 -1.32 0.05 0.00 0.03 0.00 0.00 46.19 44.83 2khe s LEU 65 CO 0.02 -0.14 0.87 -0.63 0.23 0.00 0.00 176.35 176.70 2khe s ILE 66 N 1.33 4.49 0.25 -0.59 -1.09 -0.76 -0.20 121.20 124.63 2khe s ILE 66 Ca -0.02 -0.06 0.08 0.00 -2.23 0.00 0.00 60.65 58.42 2khe s ILE 66 Cb -0.16 -4.52 -0.04 0.00 -1.58 0.00 0.00 42.46 36.16 2khe s ILE 66 CO -0.08 -1.12 0.08 0.00 -1.23 0.00 0.00 174.94 172.59 2khe s HIS 68 N -2.19 3.28 -0.20 0.00 2.46 0.10 -0.80 115.29 117.94 2khe s HIS 68 Ca 0.32 -2.58 -0.29 0.00 0.47 0.00 0.00 55.06 52.98 2khe s HIS 68 Cb -0.07 -2.42 -0.02 0.00 -0.13 0.00 0.00 32.58 29.93 2khe s HIS 68 CO 0.22 -0.91 1.50 0.42 -2.47 0.00 0.00 174.74 173.50 2khe s ILE 69 N 1.08 3.86 -0.70 0.89 1.01 -1.26 -1.96 121.20 124.12 2khe s ILE 69 Ca 0.04 0.99 -0.14 0.00 0.00 0.00 0.00 60.65 61.55 2khe s ILE 69 Cb -0.19 -3.81 0.18 0.00 0.01 0.00 0.00 42.46 38.65 2khe s ILE 69 CO -0.09 -0.27 0.63 -1.10 0.00 0.00 0.00 174.94 174.11 2khe s GLN 70 N 4.30 3.27 0.31 2.79 -0.21 -0.37 -4.91 119.66 124.83 2khe s GLN 70 Ca 0.66 -2.17 0.05 0.00 0.02 0.00 0.00 55.36 53.91 2khe s GLN 70 Cb -0.24 -4.31 0.67 0.00 1.00 0.00 0.00 33.01 30.13 2khe s GLN 70 CO 0.26 -1.29 1.84 0.22 -2.12 0.00 0.00 175.29 174.19 2khe h ASP 71 N 8.15 0.82 -0.80 5.90 3.58 -1.93 0.46 116.42 132.59 2khe h ASP 71 Ca -0.06 0.05 0.07 0.00 0.42 0.00 0.00 57.03 57.52 2khe h ASP 71 Cb 1.06 -0.11 -0.10 0.00 1.72 0.00 0.00 39.33 41.90 2khe h ASP 71 CO 0.85 0.41 -0.47 0.54 -2.88 0.00 0.00 179.24 177.69 2khe n ARG 72 N -4.62 -0.35 -0.69 0.28 1.74 -1.26 -1.71 116.66 110.06 2khe n ARG 72 Ca 0.19 1.21 0.06 0.00 -0.77 0.00 0.00 57.85 58.54 2khe n ARG 72 Cb 0.42 -1.78 0.18 0.00 -1.02 0.00 0.00 32.46 30.26 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 -5.01 1.33 -4.17 5.56 1.02 -1.04 -4.99 120.64 113.34 2khe n GLU 73 Ca 0.02 -3.05 -0.34 0.00 -0.02 0.00 0.00 57.16 53.77 2khe n GLU 73 Cb 0.21 -1.37 -0.06 0.00 -0.02 0.00 0.00 31.44 30.20 2khe n GLU 73 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2khe n ALA 74 N -0.90 -2.12 -3.66 0.62 0.00 0.15 -4.74 120.51 109.85 2khe n ALA 74 Ca 0.17 -0.45 -0.30 0.00 0.00 0.00 0.00 53.44 52.86 2khe n ALA 74 Cb 0.75 -1.24 -0.17 0.00 0.00 0.00 0.00 19.45 18.79 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 1.68 -0.23 0.00 2.01 -0.66 -2.16 115.64 112.19 2khe s THR 75 Ca 0.14 -0.75 -0.18 0.00 0.31 0.00 0.00 61.69 61.21 2khe s THR 75 Cb -0.08 -1.52 -0.03 0.00 0.01 0.00 0.00 72.50 70.88 2khe s THR 75 CO 0.93 0.48 0.52 -0.69 -0.69 0.00 0.00 174.62 175.17 2khe s VAL 76 N 0.94 5.08 -0.18 3.82 1.01 0.20 -1.24 120.40 130.03 2khe s VAL 76 Ca -0.07 0.93 -0.00 0.00 0.00 0.00 0.00 61.98 62.84 2khe s VAL 76 Cb -0.15 -3.84 0.01 0.00 0.00 0.00 0.00 36.38 32.40 2khe s VAL 76 CO -0.02 0.13 -0.15 -0.22 0.00 0.00 0.00 175.10 174.84 2khe s LEU 77 N 1.99 2.43 0.49 3.92 2.96 -0.83 -0.40 118.68 129.26 2khe s LEU 77 Ca 0.23 -0.52 -0.21 0.00 -0.22 0.00 0.00 54.13 53.40 2khe s LEU 77 Cb -0.15 -1.57 -0.07 0.00 0.50 0.00 0.00 46.19 44.90 2khe s LEU 77 CO 0.09 0.03 1.13 -0.69 -1.32 0.00 0.00 176.35 175.59 2khe s VAL 78 N 1.15 3.22 -0.02 1.68 1.01 -0.31 0.03 120.40 127.16 2khe s VAL 78 Ca 0.01 0.84 -0.00 0.00 0.00 0.00 0.00 61.98 62.83 2khe s VAL 78 Cb -0.14 -3.39 -0.01 0.00 0.00 0.00 0.00 36.38 32.84 2khe s VAL 78 CO -0.06 -0.08 -0.02 0.18 0.00 0.00 0.00 175.10 175.12 2khe n LEU 79 N -0.81 1.31 -4.02 3.92 4.77 0.75 -2.48 117.00 120.44 2khe n LEU 79 Ca 0.09 0.01 -0.08 0.00 -0.03 0.00 0.00 56.01 56.00 2khe n LEU 79 Cb 0.50 -0.05 -0.10 0.00 -2.33 0.00 0.00 43.42 41.44 2khe n LEU 79 CO 0.45 0.24 -0.32 -0.13 -1.33 0.00 0.00 177.39 176.29 2khe s ARG 80 N -2.03 0.55 -0.18 3.23 1.81 -1.14 -4.47 118.95 116.72 2khe s ARG 80 Ca -0.02 -0.99 -0.04 0.00 -1.72 0.00 0.00 55.73 52.96 2khe s ARG 80 Cb 0.01 0.20 0.09 0.00 -0.45 0.00 0.00 34.95 34.79 2khe s ARG 80 CO 0.03 -0.11 0.27 0.08 -0.68 0.00 0.00 175.30 174.89 2khe s VAL 81 N -3.14 -0.42 0.11 3.52 1.01 -1.26 -1.83 120.40 118.38 2khe s VAL 81 Ca -0.00 0.09 -0.25 0.00 0.00 0.00 0.00 61.98 61.81 2khe s VAL 81 Cb 0.02 -0.59 0.07 0.00 0.00 0.00 0.00 36.38 35.88 2khe s VAL 81 CO -0.07 -0.03 0.62 -0.83 0.00 0.00 0.00 175.10 174.78 2khe s GLY 82 N 2.42 -0.61 0.32 4.51 0.00 -0.92 -4.65 107.32 108.38 2khe s GLY 82 Ca 0.05 0.68 -0.29 0.00 0.00 0.00 0.00 44.72 45.16 2khe s GLY 82 CO -0.11 0.34 1.46 1.57 0.00 0.00 0.00 173.10 176.36 2khe n HIS 83 N -0.08 2.63 -0.29 1.90 -0.00 -1.26 -0.64 115.22 117.47 2khe n HIS 83 Ca -0.17 0.41 0.03 0.00 -0.00 0.00 0.00 57.72 57.98 2khe n HIS 83 Cb 0.63 -2.51 0.08 0.00 -0.00 0.00 0.00 29.99 28.19 2khe n HIS 83 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2khe n ALA 84 N 1.24 0.09 -0.11 1.57 0.00 -1.21 0.13 120.51 122.22 2khe n ALA 84 Ca 0.06 0.85 -0.06 0.00 0.00 0.00 0.00 53.44 54.29 2khe n ALA 84 Cb 0.36 -0.47 0.02 0.00 0.00 0.00 0.00 19.45 19.36 2khe n ALA 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2khe h ARG 85 N 0.00 0.30 0.00 0.00 3.08 -1.86 -1.85 114.38 114.05 2khe h ARG 85 Ca 0.35 -0.02 -0.00 0.00 0.07 0.00 0.00 59.98 60.38 2khe h ARG 85 Cb 0.55 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.53 2khe h ARG 85 CO -0.81 0.20 -0.00 0.22 -1.07 0.00 0.00 179.97 178.51 2khe h ASP 86 N 0.31 -0.00 -0.16 7.04 3.58 0.75 -2.62 116.42 125.31 2khe h ASP 86 Ca 0.17 0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.63 2khe h ASP 86 Cb 0.12 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.15 2khe h ASP 86 CO -0.15 -0.00 -0.10 0.58 -2.88 0.00 0.00 179.24 176.69 2khe h VAL 87 N -0.00 0.00 -3.62 2.25 2.07 -1.18 -3.36 116.25 112.41 2khe h VAL 87 Ca -0.00 0.00 -0.63 0.00 0.82 0.00 0.00 66.70 66.89 2khe h VAL 87 Cb 0.00 0.00 -0.39 0.00 -1.52 0.00 0.00 31.29 29.39 2khe h VAL 87 CO 0.00 0.00 -0.77 -0.31 0.02 0.00 0.00 177.57 176.51 2khe s TYR 88 N -3.41 2.81 -2.00 1.57 2.02 -0.70 -5.11 117.35 112.54 2khe s TYR 88 Ca -0.02 -2.18 0.18 0.00 -0.37 0.00 0.00 57.07 54.68 2khe s TYR 88 Cb 0.02 -2.02 1.10 0.00 -0.40 0.00 0.00 41.96 40.66 2khe s TYR 88 CO 0.10 -0.85 1.49 0.54 -1.57 0.00 0.00 175.55 175.26