#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 0.03 0.36 -5.12 0.00 -1.26 -4.50 107.32 96.83 2khe s GLY 2 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 44.72 44.69 2khe s GLY 2 CO 0.00 -0.08 0.57 -0.19 0.00 0.00 0.00 173.10 173.40 2khe s TYR 3 N -0.43 3.48 0.41 1.90 1.51 -1.26 -5.04 117.35 117.92 2khe s TYR 3 Ca -0.05 0.35 -0.17 0.00 -1.01 0.00 0.00 57.07 56.20 2khe s TYR 3 Cb -0.03 -1.95 -0.09 0.00 -0.11 0.00 0.00 41.96 39.78 2khe s TYR 3 CO -0.00 0.07 0.86 0.50 -1.11 0.00 0.00 175.55 175.87 2khe s ARG 4 N -4.35 4.04 -0.31 -0.62 6.06 -0.65 -4.89 118.95 118.23 2khe s ARG 4 Ca 0.41 0.85 -0.02 0.00 -2.50 0.00 0.00 55.73 54.47 2khe s ARG 4 Cb -0.10 -2.28 0.05 0.00 0.06 0.00 0.00 34.95 32.69 2khe s ARG 4 CO 0.37 -0.02 0.02 0.42 -2.50 0.00 0.00 175.30 173.58 2khe s ILE 5 N -2.24 3.05 0.32 4.11 -1.09 -1.26 -1.15 121.20 122.94 2khe s ILE 5 Ca 0.57 -1.41 0.10 0.00 -2.23 0.00 0.00 60.65 57.68 2khe s ILE 5 Cb -0.10 -2.77 -0.05 0.00 -1.58 0.00 0.00 42.46 37.96 2khe s ILE 5 CO 0.21 -0.14 -0.05 -1.61 -1.23 0.00 0.00 174.94 172.12 2khe s GLU 6 N 1.25 2.00 -0.04 2.79 0.41 0.15 -4.99 118.70 120.27 2khe s GLU 6 Ca -0.04 -1.73 0.00 0.00 -0.41 0.00 0.00 54.97 52.79 2khe s GLU 6 Cb -0.20 -1.90 0.03 0.00 -1.78 0.00 0.00 34.13 30.28 2khe s GLU 6 CO -0.01 0.21 -0.00 -0.06 -0.49 0.00 0.00 175.26 174.91 2khe s PHE 7 N -2.50 0.42 1.00 1.61 0.40 -1.26 -1.55 117.98 116.09 2khe s PHE 7 Ca 0.33 -0.04 -0.13 0.00 -0.60 0.00 0.00 56.93 56.49 2khe s PHE 7 Cb -0.02 -0.52 0.12 0.00 0.51 0.00 0.00 43.02 43.11 2khe s PHE 7 CO 0.18 -0.18 0.69 -0.25 0.70 0.00 0.00 175.22 176.36 2khe n ASP 8 N 4.40 -1.25 0.08 1.36 8.00 -0.67 -4.73 116.55 123.74 2khe n ASP 8 Ca -0.21 0.23 0.10 0.00 0.71 0.00 0.00 54.79 55.62 2khe n ASP 8 Cb 0.50 -1.27 0.42 0.00 -0.02 0.00 0.00 41.12 40.75 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 -3.09 0.12 -0.12 -0.24 -0.04 -1.26 -1.98 135.00 128.38 2khe n PRO 9 Ca 0.07 0.36 -0.27 0.00 -0.04 0.00 0.00 63.50 63.63 2khe n PRO 9 Cb 0.54 -1.73 -0.11 0.00 -0.04 0.00 0.00 33.50 32.17 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 -1.95 0.58 -0.23 0.54 1.74 -1.26 -4.36 116.66 111.72 2khe n ARG 10 Ca 0.03 0.38 -0.06 0.00 -0.77 0.00 0.00 57.85 57.42 2khe n ARG 10 Cb 0.20 -1.59 0.04 0.00 -1.02 0.00 0.00 32.46 30.09 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 -0.77 0.83 -0.79 7.54 0.00 -1.72 -2.47 119.26 121.88 2khe h ALA 11 Ca -0.57 -0.08 0.17 0.00 0.00 0.00 0.00 54.91 54.43 2khe h ALA 11 Cb 1.51 -0.26 -0.15 0.00 0.00 0.00 0.00 17.79 18.89 2khe h ALA 11 CO -0.33 0.32 -0.13 0.93 0.00 0.00 0.00 179.25 180.03 2khe h GLU 12 N 0.89 0.02 -0.11 0.00 5.08 -1.62 0.65 114.58 119.49 2khe h GLU 12 Ca 0.23 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.56 2khe h GLU 12 Cb -0.01 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.23 2khe h GLU 12 CO -0.04 0.02 -0.06 0.87 -1.00 0.00 0.00 179.01 178.79 2khe h LYS 13 N 0.02 0.24 -0.11 2.33 1.57 -1.70 -2.44 116.57 116.48 2khe h LYS 13 Ca 0.40 -0.11 0.03 0.00 -1.87 0.00 0.00 60.65 59.11 2khe h LYS 13 Cb 0.66 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.96 2khe h LYS 13 CO -0.78 0.59 0.09 0.93 -0.57 0.00 0.00 179.45 179.71 2khe h GLU 14 N -0.12 0.00 0.18 3.15 5.08 -0.59 -2.19 114.58 120.09 2khe h GLU 14 Ca 0.02 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 2khe h GLU 14 Cb 0.52 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 2khe h GLU 14 CO 0.02 0.00 -0.08 1.25 -1.00 0.00 0.00 179.01 179.19 2khe h LEU 15 N 0.00 -0.20 -1.34 1.33 7.12 0.39 -3.01 115.31 119.60 2khe h LEU 15 Ca 0.05 -0.32 0.20 0.00 0.13 0.00 0.00 57.88 57.94 2khe h LEU 15 Cb 0.23 0.05 -0.08 0.00 -0.53 0.00 0.00 40.66 40.33 2khe h LEU 15 CO -0.00 0.35 0.61 -0.33 -0.13 0.00 0.00 178.44 178.94 2khe h GLU 16 N -0.90 0.52 -0.65 1.25 4.39 -1.11 0.37 114.58 118.45 2khe h GLU 16 Ca -0.02 -0.03 -0.04 0.00 0.34 0.00 0.00 59.36 59.60 2khe h GLU 16 Cb 0.50 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 29.01 2khe h GLU 16 CO 0.04 0.35 0.24 0.87 -1.16 0.00 0.00 179.01 179.35 2khe h LYS 17 N 0.54 0.99 -6.23 2.33 1.57 -1.45 -3.44 116.57 110.87 2khe h LYS 17 Ca 0.50 -0.19 -0.31 0.00 -1.87 0.00 0.00 60.65 58.78 2khe h LYS 17 Cb 1.06 -0.15 0.17 0.00 0.08 0.00 0.00 32.23 33.39 2khe h LYS 17 CO -0.24 0.84 -0.68 1.28 -0.57 0.00 0.00 179.45 180.08 2khe n LEU 18 N -4.39 -1.74 -4.65 2.94 4.77 0.12 -4.90 117.00 109.15 2khe n LEU 18 Ca 0.04 -0.29 -0.31 0.00 -0.03 0.00 0.00 56.01 55.42 2khe n LEU 18 Cb 0.19 -0.81 0.16 0.00 -2.33 0.00 0.00 43.42 40.63 2khe n LEU 18 CO 0.40 -3.16 0.61 -0.67 -1.33 0.00 0.00 177.39 173.23 2khe n ASP 19 N -1.13 0.11 0.14 -1.43 2.03 -1.26 -4.81 116.55 110.19 2khe n ASP 19 Ca 0.04 0.41 -0.13 0.00 0.52 0.00 0.00 54.79 55.63 2khe n ASP 19 Cb 0.46 -1.45 -0.08 0.00 -0.72 0.00 0.00 41.12 39.33 2khe n ASP 19 CO 0.00 0.00 0.00 -0.09 -1.92 0.00 0.00 177.20 175.19 2khe h ARG 20 N -1.87 -0.35 -0.73 -0.67 9.65 -1.91 -1.75 114.38 116.76 2khe h ARG 20 Ca -0.43 0.02 0.02 0.00 -1.10 0.00 0.00 59.98 58.50 2khe h ARG 20 Cb 1.27 0.08 -0.04 0.00 -1.39 0.00 0.00 29.97 29.89 2khe h ARG 20 CO 0.40 -0.02 0.47 0.93 2.80 0.00 0.00 179.97 184.55 2khe h GLU 21 N -0.74 0.90 0.51 0.20 3.07 -2.00 -2.82 114.58 113.70 2khe h GLU 21 Ca -0.04 -0.05 -0.02 0.00 -0.50 0.00 0.00 59.36 58.75 2khe h GLU 21 Cb 0.49 -0.20 -0.00 0.00 -0.84 0.00 0.00 28.75 28.20 2khe h GLU 21 CO 0.06 0.59 -0.30 0.28 -1.40 0.00 0.00 179.01 178.24 2khe h VAL 22 N 0.92 0.38 -0.67 3.13 2.07 -1.93 -0.34 116.25 119.82 2khe h VAL 22 Ca 0.29 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.90 2khe h VAL 22 Cb -0.02 0.38 -0.11 0.00 -1.52 0.00 0.00 31.29 30.02 2khe h VAL 22 CO -0.10 0.00 -0.45 0.00 0.02 0.00 0.00 177.57 177.04 2khe h ALA 23 N -0.32 -0.31 -0.88 1.67 0.00 -1.14 0.19 119.26 118.46 2khe h ALA 23 Ca -0.06 0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.99 2khe h ALA 23 Cb 0.62 1.02 -0.04 0.00 0.00 0.00 0.00 17.79 19.38 2khe h ALA 23 CO 0.07 -0.83 0.58 0.00 0.00 0.00 0.00 179.25 179.08 2khe h ARG 24 N -0.18 1.15 -0.51 0.00 3.08 -1.41 -2.22 114.38 114.29 2khe h ARG 24 Ca 0.19 -0.07 0.05 0.00 0.07 0.00 0.00 59.98 60.23 2khe h ARG 24 Cb 0.55 -0.26 -0.05 0.00 0.08 0.00 0.00 29.97 30.29 2khe h ARG 24 CO -0.75 0.76 0.24 -0.09 -1.07 0.00 0.00 179.97 179.06 2khe h ARG 25 N 1.19 0.45 0.60 0.04 2.43 0.11 0.78 114.38 119.98 2khe h ARG 25 Ca 0.33 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.44 2khe h ARG 25 Cb -0.13 -0.10 0.01 0.00 -0.42 0.00 0.00 29.97 29.33 2khe h ARG 25 CO -0.07 0.30 -0.29 0.82 -1.51 0.00 0.00 179.97 179.21 2khe h ILE 26 N 0.46 0.00 -0.76 1.20 2.04 -0.41 0.29 117.51 120.33 2khe h ILE 26 Ca 0.23 -0.07 0.17 0.00 1.00 0.00 0.00 64.86 66.19 2khe h ILE 26 Cb 0.17 0.00 -0.12 0.00 -0.74 0.00 0.00 36.82 36.14 2khe h ILE 26 CO -0.18 0.00 0.17 -0.07 0.00 0.00 0.00 178.15 178.07 2khe h LEU 27 N -0.88 -0.02 -0.46 1.44 3.38 -1.36 0.59 115.31 118.01 2khe h LEU 27 Ca -0.08 0.16 -0.05 0.00 0.09 0.00 0.00 57.88 57.99 2khe h LEU 27 Cb 0.62 0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.57 2khe h LEU 27 CO 0.14 -0.06 0.08 -0.09 0.09 0.00 0.00 178.44 178.60 2khe h ARG 28 N 0.25 0.75 -0.31 1.13 9.65 -0.79 0.71 114.38 125.77 2khe h ARG 28 Ca 0.43 -0.20 0.00 0.00 -1.10 0.00 0.00 59.98 59.12 2khe h ARG 28 Cb 0.76 -0.09 -0.02 0.00 -1.39 0.00 0.00 29.97 29.23 2khe h ARG 28 CO -0.54 0.76 0.19 0.35 2.80 0.00 0.00 179.97 183.53 2khe h PHE 29 N 0.62 0.39 0.00 2.20 3.57 0.16 0.49 116.94 124.37 2khe h PHE 29 Ca 0.14 0.01 -0.24 0.00 3.53 0.00 0.00 57.97 61.40 2khe h PHE 29 Cb 0.37 -0.13 -0.04 0.00 2.79 0.00 0.00 35.95 38.94 2khe h PHE 29 CO 0.03 0.25 -1.59 1.28 -2.23 0.00 0.00 178.31 176.05 2khe n LEU 30 N -4.48 0.88 -0.08 0.59 4.77 -0.03 -1.78 117.00 116.86 2khe n LEU 30 Ca 0.02 0.41 0.13 0.00 -0.03 0.00 0.00 56.01 56.54 2khe n LEU 30 Cb 0.07 0.13 0.49 0.00 -2.33 0.00 0.00 43.42 41.78 2khe n LEU 30 CO 0.35 0.29 0.75 0.54 -1.33 0.00 0.00 177.39 178.00 2khe n ARG 31 N -2.99 0.40 0.01 3.23 1.74 0.25 -1.48 116.66 117.82 2khe n ARG 31 Ca -0.14 -0.17 -0.01 0.00 -0.77 0.00 0.00 57.85 56.77 2khe n ARG 31 Cb 0.97 -1.50 -0.00 0.00 -1.02 0.00 0.00 32.46 30.91 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 -1.15 0.05 0.00 5.56 -0.58 0.17 -4.44 120.64 120.25 2khe n GLU 32 Ca 0.10 0.02 0.00 0.00 -0.42 0.00 0.00 57.16 56.87 2khe n GLU 32 Cb 0.31 -0.40 0.00 0.00 -0.57 0.00 0.00 31.44 30.79 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 -3.10 0.00 -0.19 3.49 5.12 -0.73 -1.40 116.66 119.84 2khe n ARG 33 Ca -0.01 0.46 0.08 0.00 -1.93 0.00 0.00 57.85 56.45 2khe n ARG 33 Cb 0.05 -1.40 0.38 0.00 -1.16 0.00 0.00 32.46 30.33 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 0.96 -0.11 1.55 2.07 -1.61 0.32 116.25 119.44 2khe h VAL 34 Ca 0.00 -0.24 0.02 0.00 0.82 0.00 0.00 66.70 67.30 2khe h VAL 34 Cb 0.00 0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 29.95 2khe h VAL 34 CO 0.00 0.13 -0.04 0.00 0.02 0.00 0.00 177.57 177.67 2khe h ALA 35 N 1.61 0.05 0.02 1.67 0.00 -1.27 -2.82 119.26 118.53 2khe h ALA 35 Ca 0.34 0.04 -0.21 0.00 0.00 0.00 0.00 54.91 55.08 2khe h ALA 35 Cb 0.40 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 2khe h ALA 35 CO -0.12 -0.50 -0.96 1.79 0.00 0.00 0.00 179.25 179.46 2khe h THR 36 N -0.03 1.51 -1.05 0.00 1.35 -0.59 -3.40 112.91 110.70 2khe h THR 36 Ca 0.06 -2.76 -0.60 0.00 -0.55 0.00 0.00 66.41 62.56 2khe h THR 36 Cb 0.12 2.58 -0.02 0.00 -1.73 0.00 0.00 68.15 69.09 2khe h THR 36 CO -0.13 0.80 1.52 0.18 -0.25 0.00 0.00 175.52 177.64 2khe n LEU 37 N -3.62 1.91 -0.39 3.87 4.77 0.11 -4.76 117.00 118.90 2khe n LEU 37 Ca -0.04 0.18 0.35 0.00 -0.03 0.00 0.00 56.01 56.47 2khe n LEU 37 Cb 0.86 -1.28 0.60 0.00 -2.33 0.00 0.00 43.42 41.27 2khe n LEU 37 CO 0.49 -0.90 1.08 -0.62 -1.33 0.00 0.00 177.39 176.11 2khe n GLU 38 N 8.42 -0.04 -4.40 3.23 1.02 -1.26 -4.23 120.64 123.38 2khe n GLU 38 Ca 0.44 1.20 -0.19 0.00 -0.02 0.00 0.00 57.16 58.58 2khe n GLU 38 Cb 0.27 -2.29 -0.14 0.00 -0.02 0.00 0.00 31.44 29.26 2khe n GLU 38 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2khe s ASP 39 N -4.38 1.34 0.00 1.62 1.11 -1.26 -4.79 116.67 110.31 2khe s ASP 39 Ca -0.07 -0.29 0.14 0.00 0.18 0.00 0.00 52.55 52.51 2khe s ASP 39 Cb 0.30 -0.12 0.61 0.00 1.07 0.00 0.00 42.92 44.78 2khe s ASP 39 CO 0.75 0.08 1.46 -0.81 1.18 0.00 0.00 175.17 177.82 2khe n PRO 40 N 2.47 0.00 -2.06 8.23 -0.04 -1.26 -3.41 135.00 138.93 2khe n PRO 40 Ca -0.15 0.25 -0.40 0.00 -0.04 0.00 0.00 63.50 63.16 2khe n PRO 40 Cb 0.56 -1.50 0.04 0.00 -0.04 0.00 0.00 33.50 32.55 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 -1.50 3.24 0.00 0.54 1.74 -1.26 -4.41 116.66 115.01 2khe n ARG 41 Ca 0.03 -3.75 0.00 0.00 -0.77 0.00 0.00 57.85 53.37 2khe n ARG 41 Cb 0.17 -2.30 0.00 0.00 -1.02 0.00 0.00 32.46 29.30 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 0.28 -2.14 0.55 2.88 -1.22 -4.79 113.62 108.73 2khe n SER 42 Ca 0.52 0.00 -0.25 0.00 -1.33 0.00 0.00 58.87 57.81 2khe n SER 42 Cb 0.25 0.00 0.15 0.00 -0.75 0.00 0.00 64.21 63.85 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 -2.84 6.70 -3.75 2.46 4.77 -1.26 -4.95 117.00 118.12 2khe n LEU 43 Ca 0.00 -3.87 -0.10 0.00 -0.03 0.00 0.00 56.01 52.01 2khe n LEU 43 Cb 0.39 -0.84 -0.05 0.00 -2.33 0.00 0.00 43.42 40.59 2khe n LEU 43 CO 0.00 1.24 0.16 -0.83 -1.33 0.00 0.00 177.39 176.63 2khe s GLY 44 N -1.67 -0.03 0.02 -0.72 0.00 -1.26 -4.04 107.32 99.61 2khe s GLY 44 Ca 0.58 -0.32 0.04 0.00 0.00 0.00 0.00 44.72 45.02 2khe s GLY 44 CO 0.06 -0.42 -0.09 -1.83 0.00 0.00 0.00 173.10 170.82 2khe s GLU 45 N -3.87 2.43 0.87 2.90 -1.05 -0.29 -4.87 118.70 114.81 2khe s GLU 45 Ca 0.08 -0.79 -0.11 0.00 -0.15 0.00 0.00 54.97 54.00 2khe s GLU 45 Cb 0.01 -2.42 0.11 0.00 -0.44 0.00 0.00 34.13 31.39 2khe s GLU 45 CO -0.06 0.58 1.09 -1.25 0.95 0.00 0.00 175.26 176.58 2khe s PRO 46 N -1.46 1.50 -0.13 -4.83 0.04 -1.26 -1.24 135.00 127.62 2khe s PRO 46 Ca 0.17 0.90 0.02 0.00 0.04 0.00 0.00 61.00 62.13 2khe s PRO 46 Cb -0.11 -1.83 0.01 0.00 0.04 0.00 0.00 34.50 32.61 2khe s PRO 46 CO 0.07 -2.10 -0.18 -1.17 0.04 0.00 0.00 177.00 173.67 2khe s LEU 47 N -6.15 1.87 -0.62 -3.56 2.96 -1.26 -4.84 118.68 107.08 2khe s LEU 47 Ca 0.63 -0.51 0.04 0.00 -0.22 0.00 0.00 54.13 54.08 2khe s LEU 47 Cb -0.18 -1.24 0.16 0.00 0.50 0.00 0.00 46.19 45.43 2khe s LEU 47 CO 0.57 0.03 0.41 -0.13 -1.32 0.00 0.00 176.35 175.90 2khe s ARG 48 N 1.01 2.13 0.08 1.98 0.52 -1.26 -4.33 118.95 119.07 2khe s ARG 48 Ca -0.05 -2.98 0.07 0.00 -0.52 0.00 0.00 55.73 52.26 2khe s ARG 48 Cb -0.15 -3.13 -0.03 0.00 0.52 0.00 0.00 34.95 32.16 2khe s ARG 48 CO -0.04 -1.25 -0.20 0.20 0.02 0.00 0.00 175.30 174.04 2khe s GLY 49 N -0.93 1.13 0.39 -3.53 0.00 -1.23 -5.03 107.32 98.11 2khe s GLY 49 Ca 0.23 -1.13 0.18 0.00 0.00 0.00 0.00 44.72 44.00 2khe s GLY 49 CO -0.12 -1.12 1.80 -0.56 0.00 0.00 0.00 173.10 173.10 2khe h PRO 50 N 4.39 0.00 0.05 2.90 0.13 -1.98 -3.22 132.00 134.27 2khe h PRO 50 Ca -0.44 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.33 2khe h PRO 50 Cb 1.18 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.26 2khe h PRO 50 CO 0.41 0.36 -2.12 0.39 -0.23 0.00 0.00 178.00 176.81 2khe n GLU 51 N -3.73 0.70 -4.01 0.86 4.71 -1.26 -4.94 120.64 112.97 2khe n GLU 51 Ca -0.01 0.20 -0.32 0.00 -0.01 0.00 0.00 57.16 57.02 2khe n GLU 51 Cb 0.45 -1.65 -0.06 0.00 -1.01 0.00 0.00 31.44 29.17 2khe n GLU 51 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 2khe s LEU 52 N -6.52 4.08 0.00 -4.62 1.02 -1.22 -5.11 118.68 106.31 2khe s LEU 52 Ca -0.21 0.20 0.00 0.00 0.02 0.00 0.00 54.13 54.14 2khe s LEU 52 Cb 0.07 -2.48 0.00 0.00 0.02 0.00 0.00 46.19 43.80 2khe s LEU 52 CO 0.74 0.24 0.00 0.61 0.02 0.00 0.00 176.35 177.97 2khe n GLY 53 N 0.91 0.27 2.82 -3.19 0.00 -1.26 -3.57 105.19 101.17 2khe n GLY 53 Ca -0.11 -0.80 -0.40 0.00 0.00 0.00 0.00 46.02 44.72 2khe n GLY 53 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2khe n ARG 54 N 0.00 4.60 -2.96 1.61 5.12 -1.26 -4.32 116.66 119.45 2khe n ARG 54 Ca 0.00 -4.63 -0.43 0.00 -1.93 0.00 0.00 57.85 50.86 2khe n ARG 54 Cb 0.00 -2.46 -0.05 0.00 -1.16 0.00 0.00 32.46 28.79 2khe n ARG 54 CO 0.00 0.00 0.00 -0.06 -1.93 0.00 0.00 177.63 175.64 2khe s PHE 55 N -3.37 3.01 0.82 -1.55 0.08 -1.26 -4.70 117.98 111.00 2khe s PHE 55 Ca 0.36 0.22 -0.13 0.00 0.12 0.00 0.00 56.93 57.49 2khe s PHE 55 Cb 0.12 -3.63 0.06 0.00 -0.57 0.00 0.00 43.02 39.00 2khe s PHE 55 CO 0.00 -0.96 1.02 1.87 -0.10 0.00 0.00 175.22 177.05 2khe n TRP 56 N 6.69 0.67 -4.16 0.36 -0.00 -0.96 -4.00 117.44 116.04 2khe n TRP 56 Ca 0.02 0.38 -0.29 0.00 -0.00 0.00 0.00 57.50 57.62 2khe n TRP 56 Cb 0.48 -2.04 -0.17 0.00 -0.00 0.00 0.00 31.31 29.58 2khe n TRP 56 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 177.69 177.90 2khe s LYS 57 N -3.89 2.12 -0.10 5.87 2.47 -0.37 -2.94 119.74 122.90 2khe s LYS 57 Ca 0.70 -0.50 -0.01 0.00 -1.56 0.00 0.00 55.97 54.60 2khe s LYS 57 Cb -0.29 -1.92 -0.03 0.00 -1.46 0.00 0.00 37.83 34.13 2khe s LYS 57 CO 0.54 -0.18 -0.04 0.71 0.16 0.00 0.00 175.35 176.54 2khe s TYR 58 N 1.34 3.01 -0.12 4.03 2.02 0.99 -1.14 117.35 127.48 2khe s TYR 58 Ca 0.01 -0.03 -0.05 0.00 -0.37 0.00 0.00 57.07 56.63 2khe s TYR 58 Cb -0.14 -1.79 -0.04 0.00 -0.40 0.00 0.00 41.96 39.59 2khe s TYR 58 CO -0.07 0.26 0.07 0.50 -1.57 0.00 0.00 175.55 174.74 2khe s ARG 59 N -0.51 3.33 -0.22 -0.62 3.00 -1.26 -1.45 118.95 121.22 2khe s ARG 59 Ca 0.08 -0.29 -0.04 0.00 -1.00 0.00 0.00 55.73 54.48 2khe s ARG 59 Cb -0.12 -3.02 0.08 0.00 0.00 0.00 0.00 34.95 31.89 2khe s ARG 59 CO 0.02 0.66 0.10 0.08 0.00 0.00 0.00 175.30 176.17 2khe s VAL 60 N -0.74 -0.02 0.00 7.11 1.01 -0.52 -4.98 120.40 122.26 2khe s VAL 60 Ca 0.12 -0.44 0.00 0.00 0.00 0.00 0.00 61.98 61.66 2khe s VAL 60 Cb -0.12 -0.78 0.00 0.00 0.00 0.00 0.00 36.38 35.48 2khe s VAL 60 CO 0.03 -0.45 0.00 0.61 0.00 0.00 0.00 175.10 175.28 2khe n GLY 61 N 5.24 1.08 2.32 4.51 0.00 -1.26 0.13 105.19 117.22 2khe n GLY 61 Ca -0.07 0.71 -0.29 0.00 0.00 0.00 0.00 46.02 46.37 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 3.21 5.82 -3.73 1.61 8.00 -1.26 -4.99 116.55 125.22 2khe n ASP 62 Ca 0.00 -3.76 -0.14 0.00 0.71 0.00 0.00 54.79 51.60 2khe n ASP 62 Cb 0.00 -0.61 -0.09 0.00 -0.02 0.00 0.00 41.12 40.40 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 -3.70 -0.33 -0.15 1.24 1.51 0.35 -2.88 117.35 113.40 2khe s TYR 63 Ca 0.53 0.68 -0.03 0.00 -1.01 0.00 0.00 57.07 57.24 2khe s TYR 63 Cb 0.43 0.15 -0.03 0.00 -0.11 0.00 0.00 41.96 42.41 2khe s TYR 63 CO -0.09 -0.34 -0.05 1.03 -1.11 0.00 0.00 175.55 174.99 2khe s ARG 64 N -0.69 3.60 -0.10 -0.62 1.81 0.75 -1.44 118.95 122.25 2khe s ARG 64 Ca -0.08 -0.54 0.02 0.00 -1.72 0.00 0.00 55.73 53.41 2khe s ARG 64 Cb -0.04 -2.86 0.01 0.00 -0.45 0.00 0.00 34.95 31.62 2khe s ARG 64 CO 0.03 0.26 -0.15 -0.51 -0.68 0.00 0.00 175.30 174.24 2khe s LEU 65 N 0.31 1.74 -0.40 2.53 1.43 -0.53 -2.23 118.68 121.54 2khe s LEU 65 Ca -0.05 -0.42 -0.02 0.00 -1.03 0.00 0.00 54.13 52.61 2khe s LEU 65 Cb -0.14 -1.08 0.11 0.00 0.03 0.00 0.00 46.19 45.11 2khe s LEU 65 CO 0.03 0.03 0.18 -0.63 0.23 0.00 0.00 176.35 176.20 2khe s ILE 66 N 0.89 3.18 0.28 -0.59 1.01 -0.80 -0.01 121.20 125.16 2khe s ILE 66 Ca -0.09 -2.07 0.08 0.00 0.00 0.00 0.00 60.65 58.57 2khe s ILE 66 Cb -0.15 -3.19 -0.04 0.00 0.01 0.00 0.00 42.46 39.09 2khe s ILE 66 CO 0.00 -0.67 0.17 0.00 0.00 0.00 0.00 174.94 174.44 2khe s HIS 68 N -2.22 3.10 -0.15 0.00 2.46 0.80 -2.27 115.29 117.01 2khe s HIS 68 Ca 0.35 -0.95 -0.26 0.00 0.47 0.00 0.00 55.06 54.67 2khe s HIS 68 Cb -0.07 -2.21 -0.01 0.00 -0.13 0.00 0.00 32.58 30.16 2khe s HIS 68 CO 0.24 -0.55 0.87 0.42 -2.47 0.00 0.00 174.74 173.24 2khe s ILE 69 N 1.50 4.86 -0.68 0.89 1.01 -1.26 -1.42 121.20 126.10 2khe s ILE 69 Ca 0.03 1.72 -0.03 0.00 0.00 0.00 0.00 60.65 62.37 2khe s ILE 69 Cb -0.16 -4.17 0.17 0.00 0.01 0.00 0.00 42.46 38.31 2khe s ILE 69 CO 0.01 0.03 0.51 -1.10 0.00 0.00 0.00 174.94 174.39 2khe s GLN 70 N 2.06 2.73 0.31 2.79 -0.21 -0.19 -4.93 119.66 122.21 2khe s GLN 70 Ca 0.41 -2.67 0.07 0.00 0.02 0.00 0.00 55.36 53.18 2khe s GLN 70 Cb -0.17 -3.79 0.78 0.00 1.00 0.00 0.00 33.01 30.83 2khe s GLN 70 CO 0.14 -1.20 1.75 0.22 -2.12 0.00 0.00 175.29 174.08 2khe h ASP 71 N 6.86 0.69 -0.51 5.90 3.58 -1.95 0.71 116.42 131.71 2khe h ASP 71 Ca 0.02 0.12 0.05 0.00 0.42 0.00 0.00 57.03 57.63 2khe h ASP 71 Cb 0.93 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.92 2khe h ASP 71 CO 0.73 0.18 -0.30 0.54 -2.88 0.00 0.00 179.24 177.51 2khe n ARG 72 N -4.84 -0.22 -0.96 0.28 5.12 -1.26 -1.09 116.66 113.68 2khe n ARG 72 Ca 0.24 1.01 -0.06 0.00 -1.93 0.00 0.00 57.85 57.12 2khe n ARG 72 Cb 0.64 -1.49 0.17 0.00 -1.16 0.00 0.00 32.46 30.61 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 -4.24 2.07 -3.86 5.56 4.71 -0.97 -4.97 120.64 118.94 2khe n GLU 73 Ca 0.01 -3.39 -0.25 0.00 -0.01 0.00 0.00 57.16 53.52 2khe n GLU 73 Cb 0.13 -1.85 -0.05 0.00 -1.01 0.00 0.00 31.44 28.66 2khe n GLU 73 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 2khe n ALA 74 N -1.05 -1.83 -3.21 0.62 0.00 0.18 -4.75 120.51 110.47 2khe n ALA 74 Ca 0.32 -0.33 -0.25 0.00 0.00 0.00 0.00 53.44 53.17 2khe n ALA 74 Cb 0.90 -0.84 -0.16 0.00 0.00 0.00 0.00 19.45 19.35 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 -3.99 1.25 -0.10 0.00 2.01 -0.83 -1.63 115.64 112.35 2khe s THR 75 Ca 0.08 -0.58 -0.04 0.00 0.31 0.00 0.00 61.69 61.46 2khe s THR 75 Cb -0.04 -1.11 -0.04 0.00 0.01 0.00 0.00 72.50 71.32 2khe s THR 75 CO 0.73 0.37 0.06 -0.69 -0.69 0.00 0.00 174.62 174.40 2khe s VAL 76 N 0.38 4.78 -0.15 3.82 1.01 -0.30 -1.02 120.40 128.92 2khe s VAL 76 Ca -0.10 -0.08 -0.01 0.00 0.00 0.00 0.00 61.98 61.79 2khe s VAL 76 Cb -0.14 -3.04 0.04 0.00 0.00 0.00 0.00 36.38 33.24 2khe s VAL 76 CO 0.03 0.60 -0.05 -0.22 0.00 0.00 0.00 175.10 175.47 2khe s LEU 77 N -0.97 1.45 0.29 3.92 2.96 -0.51 0.31 118.68 126.13 2khe s LEU 77 Ca 0.14 -0.57 -0.30 0.00 -0.22 0.00 0.00 54.13 53.18 2khe s LEU 77 Cb -0.12 -0.85 -0.11 0.00 0.50 0.00 0.00 46.19 45.61 2khe s LEU 77 CO 0.03 -0.18 1.51 -0.69 -1.32 0.00 0.00 176.35 175.70 2khe s VAL 78 N 1.68 2.33 -0.14 1.68 1.01 -0.60 -0.14 120.40 126.22 2khe s VAL 78 Ca 0.02 0.29 -0.13 0.00 0.00 0.00 0.00 61.98 62.16 2khe s VAL 78 Cb -0.15 -3.18 -0.06 0.00 0.00 0.00 0.00 36.38 32.99 2khe s VAL 78 CO -0.08 0.05 -0.27 0.18 0.00 0.00 0.00 175.10 174.98 2khe n LEU 79 N 1.97 1.67 -4.19 3.92 4.77 0.37 -1.66 117.00 123.85 2khe n LEU 79 Ca 0.06 0.28 -0.21 0.00 -0.03 0.00 0.00 56.01 56.11 2khe n LEU 79 Cb 0.39 -0.64 -0.13 0.00 -2.33 0.00 0.00 43.42 40.71 2khe n LEU 79 CO 0.62 -0.13 -0.48 -0.60 -1.33 0.00 0.00 177.39 175.47 2khe s ARG 80 N -2.60 0.99 -0.11 3.23 6.06 -1.02 -4.19 118.95 121.32 2khe s ARG 80 Ca -0.24 -0.92 -0.03 0.00 -2.50 0.00 0.00 55.73 52.03 2khe s ARG 80 Cb 0.06 -1.05 0.05 0.00 0.06 0.00 0.00 34.95 34.06 2khe s ARG 80 CO 0.34 0.25 0.10 0.08 -2.50 0.00 0.00 175.30 173.58 2khe s VAL 81 N -1.04 -0.15 0.10 7.11 1.01 -1.26 -1.90 120.40 124.27 2khe s VAL 81 Ca 0.02 0.17 -0.24 0.00 0.00 0.00 0.00 61.98 61.93 2khe s VAL 81 Cb -0.09 -0.36 0.07 0.00 0.00 0.00 0.00 36.38 35.99 2khe s VAL 81 CO 0.02 -0.01 0.60 -0.83 0.00 0.00 0.00 175.10 174.88 2khe s GLY 82 N 2.20 -0.57 0.80 4.51 0.00 -0.94 -4.84 107.32 108.48 2khe s GLY 82 Ca 0.04 0.67 -0.14 0.00 0.00 0.00 0.00 44.72 45.29 2khe s GLY 82 CO -0.06 0.34 1.09 1.57 0.00 0.00 0.00 173.10 176.03 2khe n HIS 83 N 0.01 0.92 -0.22 1.90 -0.00 -1.26 -0.18 115.22 116.38 2khe n HIS 83 Ca -0.18 0.39 -0.04 0.00 -0.00 0.00 0.00 57.72 57.89 2khe n HIS 83 Cb 0.63 -2.07 0.01 0.00 -0.00 0.00 0.00 29.99 28.56 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 -0.84 0.00 0.00 1.57 0.00 -1.80 0.79 119.26 118.98 2khe h ALA 84 Ca -0.46 0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.61 2khe h ALA 84 Cb 1.30 0.80 -0.00 0.00 0.00 0.00 0.00 17.79 19.89 2khe h ALA 84 CO 0.45 -0.66 -0.11 0.07 0.00 0.00 0.00 179.25 179.00 2khe h ARG 85 N -0.14 0.00 0.28 0.00 0.11 -1.90 -3.15 114.38 109.59 2khe h ARG 85 Ca 0.25 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 60.32 2khe h ARG 85 Cb 0.55 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.64 2khe h ARG 85 CO -0.72 0.11 -0.14 0.22 0.10 0.00 0.00 179.97 179.55 2khe h ASP 86 N 0.00 -0.32 -4.21 0.08 3.58 0.11 -3.46 116.42 112.20 2khe h ASP 86 Ca -0.00 0.01 -0.52 0.00 0.42 0.00 0.00 57.03 56.94 2khe h ASP 86 Cb 0.29 0.08 0.13 0.00 1.72 0.00 0.00 39.33 41.55 2khe h ASP 86 CO 0.01 0.08 0.37 -0.69 -2.88 0.00 0.00 179.24 176.13 2khe s VAL 87 N -2.79 2.89 0.32 2.25 1.01 0.68 -4.90 120.40 119.86 2khe s VAL 87 Ca -0.06 0.40 -0.17 0.00 0.00 0.00 0.00 61.98 62.16 2khe s VAL 87 Cb 0.01 -2.90 -0.12 0.00 0.00 0.00 0.00 36.38 33.36 2khe s VAL 87 CO 0.17 -0.27 0.07 -1.22 0.00 0.00 0.00 175.10 173.84 2khe n TYR 88 N -2.72 -1.69 0.00 5.22 4.01 -1.26 -4.86 117.16 115.85 2khe n TYR 88 Ca 0.11 0.50 0.00 0.00 -0.16 0.00 0.00 57.90 58.35 2khe n TYR 88 Cb 0.52 -1.42 0.00 0.00 -0.31 0.00 0.00 39.34 38.13 2khe n TYR 88 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94