#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hux n LEU 2 N 0.00 0.00 -3.67 -0.89 7.94 -1.26 -4.98 117.00 114.14 3hux n LEU 2 Ca 0.00 0.00 -0.11 0.00 -1.11 0.00 0.00 56.01 54.79 3hux n LEU 2 Cb 0.00 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 43.86 3hux n LEU 2 CO 0.00 0.00 0.24 0.00 -1.11 0.00 0.00 177.39 176.52 3hux s MET 3 N 0.00 0.61 0.12 1.96 0.23 -1.26 -4.66 119.30 116.30 3hux s MET 3 Ca 0.00 0.93 -0.28 0.00 -1.03 0.00 0.00 55.69 55.31 3hux s MET 3 Cb 0.00 0.18 -0.16 0.00 -1.53 0.00 0.00 34.83 33.32 3hux s MET 3 CO 0.00 -0.12 0.61 -0.35 -2.03 0.00 0.00 175.02 173.13 3hux n PRO 4 N 3.64 0.00 0.19 3.16 -0.04 -1.26 -4.82 135.00 135.88 3hux n PRO 4 Ca -0.18 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.35 3hux n PRO 4 Cb 0.57 -1.01 0.33 0.00 -0.04 0.00 0.00 33.50 33.35 3hux n PRO 4 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3hux h ARG 5 N 1.44 0.00 -4.24 0.54 3.08 -2.00 -3.45 114.38 109.75 3hux h ARG 5 Ca -0.31 0.00 -0.17 0.00 0.07 0.00 0.00 59.98 59.57 3hux h ARG 5 Cb 1.25 0.00 -0.13 0.00 0.08 0.00 0.00 29.97 31.17 3hux h ARG 5 CO 0.52 0.34 -0.47 1.03 -1.07 0.00 0.00 179.97 180.32 3hux s ARG 6 N -3.53 1.21 0.01 0.04 0.52 -1.26 -5.18 118.95 110.77 3hux s ARG 6 Ca 0.01 -1.43 -0.28 0.00 -0.52 0.00 0.00 55.73 53.51 3hux s ARG 6 Cb 0.10 0.33 0.08 0.00 0.52 0.00 0.00 34.95 35.98 3hux s ARG 6 CO 0.68 -0.42 0.73 -1.64 0.02 0.00 0.00 175.30 174.67 3hux s MET 7 N -4.07 1.02 0.20 3.54 -1.94 -1.26 -5.04 119.30 111.74 3hux s MET 7 Ca 0.29 -0.09 0.16 0.00 -1.71 0.00 0.00 55.69 54.34 3hux s MET 7 Cb 0.05 0.48 -0.01 0.00 2.01 0.00 0.00 34.83 37.35 3hux s MET 7 CO 0.07 -0.39 1.20 0.87 -0.01 0.00 0.00 175.02 176.77 3hux h LYS 8 N 2.44 0.00 -3.63 2.03 1.57 -2.02 -3.45 116.57 113.50 3hux h LYS 8 Ca -0.27 0.00 -0.20 0.00 -1.87 0.00 0.00 60.65 58.31 3hux h LYS 8 Cb 1.22 0.00 -0.26 0.00 0.08 0.00 0.00 32.23 33.27 3hux h LYS 8 CO 0.36 0.40 -0.64 0.71 -0.57 0.00 0.00 179.45 179.72 3hux s TYR 9 N -2.97 -0.01 -0.11 -1.35 4.12 -1.26 -5.08 117.35 110.70 3hux s TYR 9 Ca 0.01 0.04 -0.12 0.00 0.02 0.00 0.00 57.07 57.02 3hux s TYR 9 Cb 0.08 -0.02 -0.10 0.00 -1.52 0.00 0.00 41.96 40.40 3hux s TYR 9 CO 0.77 -0.08 0.35 0.00 0.02 0.00 0.00 175.55 176.61 3hux h ARG 10 N 5.66 -0.04 -5.65 -0.62 3.08 -2.02 -3.45 114.38 111.34 3hux h ARG 10 Ca -0.26 0.00 -0.60 0.00 0.07 0.00 0.00 59.98 59.19 3hux h ARG 10 Cb 1.21 0.01 -0.08 0.00 0.08 0.00 0.00 29.97 31.18 3hux h ARG 10 CO 0.45 0.33 -0.29 0.15 -1.07 0.00 0.00 179.97 179.54 3hux s LYS 11 N -2.00 4.11 0.08 0.04 1.02 -1.26 -4.67 119.74 117.06 3hux s LYS 11 Ca -0.08 0.18 0.07 0.00 0.02 0.00 0.00 55.97 56.17 3hux s LYS 11 Cb -0.01 -3.36 -0.03 0.00 -0.52 0.00 0.00 37.83 33.91 3hux s LYS 11 CO 0.27 0.38 -0.18 -1.14 -0.92 0.00 0.00 175.35 173.77 3hux s GLN 12 N -0.01 1.01 0.00 1.68 0.74 -1.26 -5.08 119.66 116.73 3hux s GLN 12 Ca 0.19 -1.04 0.00 0.00 0.05 0.00 0.00 55.36 54.56 3hux s GLN 12 Cb -0.14 -1.15 0.00 0.00 1.10 0.00 0.00 33.01 32.82 3hux s GLN 12 CO 0.07 0.27 0.00 1.04 -0.55 0.00 0.00 175.29 176.11 3hux n GLN 13 N 1.26 -0.46 -0.09 1.67 6.02 -1.26 -4.86 117.38 119.66 3hux n GLN 13 Ca -0.20 0.00 -0.12 0.00 -0.01 0.00 0.00 57.00 56.67 3hux n GLN 13 Cb 0.54 0.00 -0.10 0.00 1.02 0.00 0.00 30.24 31.70 3hux n GLN 13 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 3hux n ARG 14 N -1.02 0.83 -0.00 -1.09 1.74 -1.26 -4.97 116.66 110.89 3hux n ARG 14 Ca 0.00 0.07 0.00 0.00 -0.77 0.00 0.00 57.85 57.15 3hux n ARG 14 Cb 0.00 -1.40 -0.00 0.00 -1.02 0.00 0.00 32.46 30.04 3hux n ARG 14 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3hux n GLY 15 N 2.37 -1.34 2.95 -0.13 0.00 -1.26 -4.89 105.19 102.90 3hux n GLY 15 Ca -0.32 -1.14 -0.12 0.00 0.00 0.00 0.00 46.02 44.43 3hux n GLY 15 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3hux s ARG 16 N -0.00 0.09 -1.18 1.61 3.52 -1.26 -5.10 118.95 116.63 3hux s ARG 16 Ca 0.00 0.11 -0.11 0.00 -0.13 0.00 0.00 55.73 55.60 3hux s ARG 16 Cb 0.00 0.04 0.21 0.00 -1.56 0.00 0.00 34.95 33.64 3hux s ARG 16 CO 0.00 -0.02 1.40 1.28 -0.81 0.00 0.00 175.30 177.15 3hux n LEU 17 N 3.07 5.56 0.00 -0.88 4.77 -1.26 -5.00 117.00 123.26 3hux n LEU 17 Ca -0.13 -4.71 0.00 0.00 -0.03 0.00 0.00 56.01 51.14 3hux n LEU 17 Cb 0.59 -1.54 0.00 0.00 -2.33 0.00 0.00 43.42 40.14 3hux n LEU 17 CO 0.23 1.06 0.00 0.29 -1.33 0.00 0.00 177.39 177.64 3hux n LYS 18 N 4.24 2.91 0.00 3.23 4.76 -1.26 -4.87 118.16 127.16 3hux n LYS 18 Ca 0.33 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.77 3hux n LYS 18 Cb 0.40 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.59 3hux n LYS 18 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3hux n GLY 19 N 2.20 1.71 7.00 0.72 0.00 -1.26 -4.82 105.19 110.75 3hux n GLY 19 Ca 0.00 -1.86 0.00 0.00 0.00 0.00 0.00 46.02 44.16 3hux n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hux n ALA 20 N -3.00 0.00 0.00 4.61 0.00 -1.26 -4.84 120.51 116.02 3hux n ALA 20 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3hux n ALA 20 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3hux n ALA 20 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3hux n THR 21 N 0.00 0.00 -0.22 0.00 -1.04 -1.26 -4.21 114.28 107.55 3hux n THR 21 Ca 0.00 0.00 0.20 0.00 -2.04 0.00 0.00 64.05 62.21 3hux n THR 21 Cb 0.00 0.00 0.36 0.00 -1.82 0.00 0.00 70.33 68.87 3hux n THR 21 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 3hux n LYS 22 N 0.00 -0.03 -3.82 -2.82 5.02 -1.26 -4.63 118.16 110.62 3hux n LYS 22 Ca 0.00 0.78 -0.00 0.00 -2.02 0.00 0.00 58.31 57.06 3hux n LYS 22 Cb 0.00 -1.44 0.01 0.00 -0.02 0.00 0.00 35.03 33.58 3hux n LYS 22 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 3hux s GLY 23 N -3.83 -0.14 -0.11 0.72 0.00 -1.26 -5.04 107.32 97.66 3hux s GLY 23 Ca -0.05 0.10 -0.01 0.00 0.00 0.00 0.00 44.72 44.77 3hux s GLY 23 CO 0.46 2.27 0.10 0.61 0.00 0.00 0.00 173.10 176.53 3hux n GLY 24 N -0.66 0.68 0.18 0.20 0.00 -1.26 -4.82 105.19 99.51 3hux n GLY 24 Ca -0.03 -0.20 0.02 0.00 0.00 0.00 0.00 46.02 45.81 3hux n GLY 24 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3hux n ASP 25 N -1.66 1.70 -4.22 1.61 5.75 -1.26 -1.63 116.55 116.84 3hux n ASP 25 Ca -0.01 -1.48 -0.15 0.00 -0.01 0.00 0.00 54.79 53.15 3hux n ASP 25 Cb 0.51 -0.03 -0.10 0.00 -1.03 0.00 0.00 41.12 40.47 3hux n ASP 25 CO 0.00 0.00 0.00 -0.72 -0.11 0.00 0.00 177.20 176.37 3hux s TYR 26 N -0.58 1.22 0.00 2.11 -0.85 -1.26 -4.87 117.35 113.13 3hux s TYR 26 Ca 0.06 -0.68 0.00 0.00 -0.52 0.00 0.00 57.07 55.93 3hux s TYR 26 Cb 0.04 -0.64 0.00 0.00 0.38 0.00 0.00 41.96 41.74 3hux s TYR 26 CO 0.05 0.07 0.00 0.28 -1.52 0.00 0.00 175.55 174.43 3hux n VAL 27 N 0.20 0.00 0.00 -3.49 0.31 -1.26 -4.89 118.33 109.20 3hux n VAL 27 Ca -0.13 0.05 0.00 0.00 -0.01 0.00 0.00 64.34 64.25 3hux n VAL 27 Cb 0.59 -0.83 0.00 0.00 -0.91 0.00 0.00 33.84 32.69 3hux n VAL 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3hux n ALA 28 N -3.00 0.00 0.00 3.52 0.00 -1.26 -4.78 120.51 114.99 3hux n ALA 28 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3hux n ALA 28 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3hux n ALA 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3hux n PHE 29 N -0.67 0.00 -2.73 0.00 3.01 -1.26 -5.12 117.46 110.68 3hux n PHE 29 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 3hux n PHE 29 Cb 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.47 3hux n PHE 29 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3hux n GLY 30 N 1.51 4.41 0.12 1.37 0.00 -1.26 -4.87 105.19 106.47 3hux n GLY 30 Ca 0.00 -1.22 -0.17 0.00 0.00 0.00 0.00 46.02 44.63 3hux n GLY 30 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3hux n ASP 31 N -0.14 1.70 -3.81 1.61 8.00 0.30 -4.87 116.55 119.34 3hux n ASP 31 Ca 0.00 0.11 -0.13 0.00 0.71 0.00 0.00 54.79 55.48 3hux n ASP 31 Cb 0.00 -0.43 -0.14 0.00 -0.02 0.00 0.00 41.12 40.53 3hux n ASP 31 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 3hux s TYR 32 N -2.55 -0.11 0.20 1.24 1.51 -1.05 -4.01 117.35 112.58 3hux s TYR 32 Ca -0.23 0.30 0.02 0.00 -1.01 0.00 0.00 57.07 56.15 3hux s TYR 32 Cb 0.07 -0.02 0.02 0.00 -0.11 0.00 0.00 41.96 41.92 3hux s TYR 32 CO 0.73 -0.09 0.14 0.41 -1.11 0.00 0.00 175.55 175.63 3hux n GLY 33 N 3.45 3.00 2.31 0.71 0.00 -0.08 -1.67 105.19 112.92 3hux n GLY 33 Ca -0.18 -2.22 -0.25 0.00 0.00 0.00 0.00 46.02 43.38 3hux n GLY 33 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3hux n LEU 34 N 0.00 -0.30 -4.75 0.99 7.94 0.14 -2.45 117.00 118.56 3hux n LEU 34 Ca -0.01 -4.46 -0.37 0.00 -1.11 0.00 0.00 56.01 50.06 3hux n LEU 34 Cb 0.23 0.60 0.03 0.00 0.53 0.00 0.00 43.42 44.81 3hux n LEU 34 CO 0.13 1.96 0.87 0.54 -1.11 0.00 0.00 177.39 179.78 3hux s VAL 35 N -0.47 2.56 -0.18 1.96 0.11 -0.62 -2.90 120.40 120.86 3hux s VAL 35 Ca 0.34 0.37 -0.11 0.00 -2.93 0.00 0.00 61.98 59.65 3hux s VAL 35 Cb 0.10 -3.16 -0.05 0.00 -1.53 0.00 0.00 36.38 31.74 3hux s VAL 35 CO -0.16 -0.05 0.19 0.00 -3.33 0.00 0.00 175.10 171.75 3hux s ALA 36 N -1.52 3.68 -0.22 1.54 0.00 -0.26 -1.97 121.76 123.01 3hux s ALA 36 Ca 0.75 -0.60 0.20 0.00 0.00 0.00 0.00 51.96 52.30 3hux s ALA 36 Cb -0.32 -2.22 0.02 0.00 0.00 0.00 0.00 23.12 20.60 3hux s ALA 36 CO 0.36 0.19 1.14 -0.07 0.00 0.00 0.00 175.76 177.38 3hux h LEU 37 N 6.48 0.00 -8.29 0.00 3.38 -1.57 0.61 115.31 115.92 3hux h LEU 37 Ca -0.42 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.31 3hux h LEU 37 Cb 1.16 0.00 -0.18 0.00 0.09 0.00 0.00 40.66 41.73 3hux h LEU 37 CO 0.74 0.26 -0.71 -1.83 0.09 0.00 0.00 178.44 176.99 3hux s GLU 38 N -3.14 0.67 0.55 1.13 -1.05 -1.26 -4.49 118.70 111.11 3hux s GLU 38 Ca 0.01 -1.05 -0.20 0.00 -0.15 0.00 0.00 54.97 53.58 3hux s GLU 38 Cb 0.08 -0.21 -0.05 0.00 -0.44 0.00 0.00 34.13 33.52 3hux s GLU 38 CO 0.77 0.00 1.20 -2.14 0.95 0.00 0.00 175.26 176.05 3hux s PRO 39 N -2.76 3.23 -0.02 -4.83 0.02 -1.26 -4.41 135.00 124.97 3hux s PRO 39 Ca 0.01 1.83 -0.23 0.00 0.02 0.00 0.00 61.00 62.63 3hux s PRO 39 Cb -0.02 -2.09 0.07 0.00 0.02 0.00 0.00 34.50 32.49 3hux s PRO 39 CO -0.03 -1.00 1.03 0.00 -0.33 0.00 0.00 177.00 176.67 3hux n ALA 40 N -1.23 -2.91 -4.06 -1.55 0.00 -0.77 -4.99 120.51 105.00 3hux n ALA 40 Ca 0.12 -0.64 -0.31 0.00 0.00 0.00 0.00 53.44 52.60 3hux n ALA 40 Cb 0.49 0.12 -0.16 0.00 0.00 0.00 0.00 19.45 19.90 3hux n ALA 40 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 3hux s TRP 41 N -2.23 2.53 -0.14 0.00 0.51 -1.26 -1.74 118.94 116.61 3hux s TRP 41 Ca 0.24 -1.54 -0.15 0.00 -2.12 0.00 0.00 56.10 52.54 3hux s TRP 41 Cb -0.01 -1.75 -0.05 0.00 -0.81 0.00 0.00 33.47 30.86 3hux s TRP 41 CO -0.01 -0.75 0.33 0.42 -0.51 0.00 0.00 176.95 176.43 3hux s ILE 42 N 1.37 5.27 0.01 2.03 1.09 -0.52 -4.81 121.20 125.64 3hux s ILE 42 Ca 0.03 0.64 -0.19 0.00 -1.10 0.00 0.00 60.65 60.03 3hux s ILE 42 Cb -0.14 -3.67 -0.06 0.00 -1.06 0.00 0.00 42.46 37.53 3hux s ILE 42 CO -0.11 0.39 0.53 0.42 -0.10 0.00 0.00 174.94 176.08 3hux s THR 43 N 0.38 4.91 0.39 2.92 -4.23 -1.26 -0.53 115.64 118.22 3hux s THR 43 Ca 0.19 1.11 0.24 0.00 -1.18 0.00 0.00 61.69 62.05 3hux s THR 43 Cb -0.14 -3.86 0.41 0.00 1.34 0.00 0.00 72.50 70.25 3hux s THR 43 CO 0.06 0.49 1.61 0.00 -0.54 0.00 0.00 174.62 176.24 3hux h ALA 44 N 5.17 2.38 -0.67 3.99 0.00 -1.74 2.53 119.26 130.92 3hux h ALA 44 Ca -0.48 0.19 0.14 0.00 0.00 0.00 0.00 54.91 54.76 3hux h ALA 44 Cb 1.21 0.24 -0.12 0.00 0.00 0.00 0.00 17.79 19.11 3hux h ALA 44 CO 0.66 -1.06 -0.12 1.96 0.00 0.00 0.00 179.25 180.69 3hux h GLN 45 N 0.10 0.02 0.00 0.00 1.08 -1.91 -2.46 115.11 111.95 3hux h GLN 45 Ca 0.82 -0.00 0.00 0.00 -1.45 0.00 0.00 58.65 58.01 3hux h GLN 45 Cb 2.28 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 29.71 3hux h GLN 45 CO -0.58 0.02 0.00 1.04 -0.95 0.00 0.00 178.83 178.35 3hux n GLN 46 N -5.42 0.00 0.00 1.46 6.02 0.85 -3.41 117.38 116.88 3hux n GLN 46 Ca 0.09 0.06 0.00 0.00 -0.01 0.00 0.00 57.00 57.14 3hux n GLN 46 Cb 0.36 -0.87 0.00 0.00 1.02 0.00 0.00 30.24 30.75 3hux n GLN 46 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 3hux n ILE 47 N -0.69 0.00 0.12 5.09 5.41 -0.97 0.20 119.36 128.52 3hux n ILE 47 Ca 0.00 0.00 -0.12 0.00 1.00 0.00 0.00 62.75 63.63 3hux n ILE 47 Cb 0.00 0.00 -0.07 0.00 -0.71 0.00 0.00 39.64 38.86 3hux n ILE 47 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 3hux h GLU 48 N 0.00 -0.58 -0.70 0.38 4.57 -1.54 0.20 114.58 116.92 3hux h GLU 48 Ca 0.00 0.04 0.20 0.00 -1.18 0.00 0.00 59.36 58.42 3hux h GLU 48 Cb 0.00 0.13 -0.03 0.00 -0.16 0.00 0.00 28.75 28.69 3hux h GLU 48 CO 0.00 -0.39 0.58 0.00 -1.18 0.00 0.00 179.01 178.02 3hux h ALA 49 N -0.89 2.56 0.07 2.92 0.00 0.22 0.79 119.26 124.93 3hux h ALA 49 Ca -0.02 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.73 3hux h ALA 49 Cb 0.58 0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.44 3hux h ALA 49 CO -0.17 -0.94 -0.60 0.00 0.00 0.00 0.00 179.25 177.54 3hux h ALA 50 N 1.50 -0.02 0.00 0.00 0.00 -0.94 -1.78 119.26 118.02 3hux h ALA 50 Ca 0.33 -0.61 -0.06 0.00 0.00 0.00 0.00 54.91 54.57 3hux h ALA 50 Cb 1.49 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.33 3hux h ALA 50 CO -0.00 0.29 -0.27 -0.09 0.00 0.00 0.00 179.25 179.18 3hux h ARG 51 N -0.38 0.00 0.20 0.00 2.43 0.19 -2.53 114.38 114.30 3hux h ARG 51 Ca -0.09 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.07 3hux h ARG 51 Cb 1.41 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.96 3hux h ARG 51 CO 0.11 0.27 -0.10 0.28 -1.51 0.00 0.00 179.97 179.03 3hux h VAL 52 N 0.00 0.07 0.00 0.20 2.07 0.45 -2.73 116.25 116.32 3hux h VAL 52 Ca -0.00 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 66.68 3hux h VAL 52 Cb 0.53 0.13 0.00 0.00 -1.52 0.00 0.00 31.29 30.43 3hux h VAL 52 CO 0.04 0.02 0.00 0.00 0.02 0.00 0.00 177.57 177.65 3hux n ALA 53 N -2.75 1.04 0.06 1.67 0.00 -0.67 -1.32 120.51 118.54 3hux n ALA 53 Ca -0.04 0.19 -0.03 0.00 0.00 0.00 0.00 53.44 53.56 3hux n ALA 53 Cb 0.12 -1.30 -0.01 0.00 0.00 0.00 0.00 19.45 18.26 3hux n ALA 53 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 177.50 179.48 3hux h MET 54 N 0.00 -0.19 -0.30 0.00 -1.53 -1.45 -2.41 114.93 109.06 3hux h MET 54 Ca 0.00 0.01 0.07 0.00 -3.44 0.00 0.00 59.70 56.34 3hux h MET 54 Cb 0.01 0.04 -0.08 0.00 -0.55 0.00 0.00 31.60 31.02 3hux h MET 54 CO 0.00 -0.12 -0.25 -0.39 0.14 0.00 0.00 176.91 176.29 3hux h VAL 55 N -0.45 0.36 -0.91 -5.77 -1.51 -1.07 -1.99 116.25 104.92 3hux h VAL 55 Ca -0.02 0.00 0.19 0.00 -1.23 0.00 0.00 66.70 65.64 3hux h VAL 55 Cb 0.15 0.36 -0.11 0.00 -2.13 0.00 0.00 31.29 29.56 3hux h VAL 55 CO 0.03 0.00 0.46 0.03 -1.23 0.00 0.00 177.57 176.86 3hux h ARG 56 N -0.23 0.54 0.83 5.19 3.08 -1.32 -0.96 114.38 121.51 3hux h ARG 56 Ca 0.15 -0.03 -0.04 0.00 0.07 0.00 0.00 59.98 60.13 3hux h ARG 56 Cb 0.47 -0.12 0.01 0.00 0.08 0.00 0.00 29.97 30.41 3hux h ARG 56 CO -0.43 0.36 -0.40 1.25 -1.07 0.00 0.00 179.97 179.68 3hux h HIS 57 N 0.56 -1.03 -1.49 3.04 2.76 -0.82 -2.98 115.15 115.19 3hux h HIS 57 Ca 0.54 -0.02 -0.70 0.00 -2.20 0.00 0.00 60.37 57.98 3hux h HIS 57 Cb 0.90 0.34 -0.19 0.00 1.55 0.00 0.00 27.41 30.01 3hux h HIS 57 CO -0.09 -0.64 1.41 1.97 -1.30 0.00 0.00 177.93 179.28 3hux n PHE 58 N -5.09 2.43 -0.95 5.26 1.16 -0.99 -5.00 117.46 114.28 3hux n PHE 58 Ca -0.14 -2.47 -0.34 0.00 -1.87 0.00 0.00 57.45 52.63 3hux n PHE 58 Cb 0.44 -1.49 -0.03 0.00 -1.61 0.00 0.00 39.48 36.79 3hux n PHE 58 CO 0.00 0.00 0.00 2.89 -1.87 0.00 0.00 176.76 177.78 3hux n ARG 59 N 0.81 0.00 -3.40 3.97 1.85 -0.40 -2.92 116.66 116.56 3hux n ARG 59 Ca 0.54 0.00 -0.30 0.00 -1.00 0.00 0.00 57.85 57.10 3hux n ARG 59 Cb 0.33 -0.76 0.03 0.00 -1.05 0.00 0.00 32.46 31.01 3hux n ARG 59 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 3hux n ARG 60 N 0.76 -1.95 0.00 2.89 1.74 -1.26 -4.97 116.66 113.86 3hux n ARG 60 Ca 0.12 1.48 0.00 0.00 -0.77 0.00 0.00 57.85 58.68 3hux n ARG 60 Cb 0.14 -2.93 0.00 0.00 -1.02 0.00 0.00 32.46 28.65 3hux n ARG 60 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3hux n GLY 61 N -0.47 3.68 1.86 -0.13 0.00 -1.15 -5.16 105.19 103.83 3hux n GLY 61 Ca -0.08 -0.91 0.00 0.00 0.00 0.00 0.00 46.02 45.03 3hux n GLY 61 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hux n GLY 62 N 0.00 0.00 3.80 -0.02 0.00 -1.26 -4.97 105.19 102.74 3hux n GLY 62 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 3hux n GLY 62 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3hux s LYS 63 N -1.36 2.86 0.15 1.61 -2.85 -1.18 -4.96 119.74 114.01 3hux s LYS 63 Ca 0.00 -1.05 0.06 0.00 -1.00 0.00 0.00 55.97 53.98 3hux s LYS 63 Cb 0.00 -2.55 -0.04 0.00 -2.06 0.00 0.00 37.83 33.18 3hux s LYS 63 CO 0.00 0.42 0.06 0.42 0.10 0.00 0.00 175.35 176.34 3hux s ILE 64 N -2.06 4.13 -0.19 3.79 1.01 -1.26 -3.32 121.20 123.29 3hux s ILE 64 Ca 0.32 -1.16 0.00 0.00 0.00 0.00 0.00 60.65 59.81 3hux s ILE 64 Cb -0.08 -3.06 0.05 0.00 0.01 0.00 0.00 42.46 39.37 3hux s ILE 64 CO 0.24 -0.05 -0.06 -0.36 0.00 0.00 0.00 174.94 174.71 3hux s PHE 65 N -1.63 2.05 -0.95 3.97 0.08 -0.26 -5.00 117.98 116.24 3hux s PHE 65 Ca 0.29 -1.39 -0.12 0.00 0.12 0.00 0.00 56.93 55.82 3hux s PHE 65 Cb -0.10 -1.46 0.23 0.00 -0.57 0.00 0.00 43.02 41.12 3hux s PHE 65 CO 0.21 -0.69 0.93 0.42 -0.10 0.00 0.00 175.22 175.98 3hux s ILE 66 N 1.52 5.70 -0.66 0.64 1.01 -1.26 -2.75 121.20 125.39 3hux s ILE 66 Ca -0.01 -2.78 0.01 0.00 0.00 0.00 0.00 60.65 57.87 3hux s ILE 66 Cb -0.16 -4.55 0.08 0.00 0.01 0.00 0.00 42.46 37.84 3hux s ILE 66 CO -0.08 -1.13 0.77 0.54 0.00 0.00 0.00 174.94 175.04 3hux n ARG 67 N 3.69 1.31 -4.02 2.79 1.74 -0.65 -4.75 116.66 116.77 3hux n ARG 67 Ca 0.19 -0.31 -0.12 0.00 -0.77 0.00 0.00 57.85 56.84 3hux n ARG 67 Cb 0.44 -1.44 -0.12 0.00 -1.02 0.00 0.00 32.46 30.32 3hux n ARG 67 CO 0.00 0.00 0.00 0.96 -1.52 0.00 0.00 177.63 177.07 3hux s ILE 68 N -0.93 0.31 -0.07 0.55 -4.36 -1.26 -4.81 121.20 110.64 3hux s ILE 68 Ca 0.06 -0.80 -0.03 0.00 -0.26 0.00 0.00 60.65 59.61 3hux s ILE 68 Cb 0.04 -0.39 0.04 0.00 1.25 0.00 0.00 42.46 43.41 3hux s ILE 68 CO 0.01 -0.33 0.13 0.12 0.24 0.00 0.00 174.94 175.11 3hux s PHE 69 N -1.12 -0.11 -0.51 1.37 5.36 -1.26 -5.10 117.98 116.61 3hux s PHE 69 Ca -0.10 0.48 -0.26 0.00 -0.96 0.00 0.00 56.93 56.09 3hux s PHE 69 Cb -0.08 -0.29 -0.05 0.00 -0.34 0.00 0.00 43.02 42.27 3hux s PHE 69 CO -0.00 -0.23 2.16 -1.25 -1.46 0.00 0.00 175.22 174.44 3hux s PRO 70 N 2.04 2.42 0.00 10.12 0.04 -1.26 -4.62 135.00 143.73 3hux s PRO 70 Ca 0.01 1.15 0.00 0.00 0.04 0.00 0.00 61.00 62.20 3hux s PRO 70 Cb -0.12 -4.48 0.00 0.00 0.04 0.00 0.00 34.50 29.94 3hux s PRO 70 CO -0.05 -2.93 0.00 -0.40 0.04 0.00 0.00 177.00 173.66 3hux n ASP 71 N 14.20 0.43 -4.62 6.66 5.75 -0.29 -4.07 116.55 134.60 3hux n ASP 71 Ca 0.29 -0.31 -0.41 0.00 -0.01 0.00 0.00 54.79 54.36 3hux n ASP 71 Cb 0.53 0.70 -0.06 0.00 -1.03 0.00 0.00 41.12 41.26 3hux n ASP 71 CO 0.00 0.00 0.00 -0.75 -0.11 0.00 0.00 177.20 176.34 3hux s LYS 72 N -0.79 4.07 0.81 0.11 2.20 -0.71 -4.89 119.74 120.54 3hux s LYS 72 Ca 0.00 0.58 -0.14 0.00 -0.36 0.00 0.00 55.97 56.05 3hux s LYS 72 Cb 0.00 -3.67 0.06 0.00 -1.51 0.00 0.00 37.83 32.71 3hux s LYS 72 CO 0.00 -0.48 1.05 -2.30 -0.36 0.00 0.00 175.35 173.26 3hux n PRO 73 N 5.84 0.18 -3.80 4.03 -0.02 -1.26 -0.41 135.00 139.57 3hux n PRO 73 Ca 0.01 0.13 -0.23 0.00 -2.02 0.00 0.00 63.50 61.39 3hux n PRO 73 Cb 0.49 -2.31 -0.17 0.00 -0.02 0.00 0.00 33.50 31.48 3hux n PRO 73 CO 0.00 0.00 0.00 -0.47 1.98 0.00 0.00 175.50 177.01 3hux s TYR 74 N -2.10 0.70 0.28 6.00 5.04 -1.09 -4.72 117.35 121.46 3hux s TYR 74 Ca 0.71 -0.19 -0.01 0.00 -2.44 0.00 0.00 57.07 55.14 3hux s TYR 74 Cb -0.29 -0.81 -0.04 0.00 0.35 0.00 0.00 41.96 41.16 3hux s TYR 74 CO 0.53 -0.33 0.48 0.99 -1.34 0.00 0.00 175.55 175.88 3hux s THR 75 N 1.90 5.13 -0.30 4.34 2.01 -1.26 -0.20 115.64 127.27 3hux s THR 75 Ca 0.04 -0.35 -0.02 0.00 0.31 0.00 0.00 61.69 61.67 3hux s THR 75 Cb -0.12 -3.79 0.19 0.00 0.01 0.00 0.00 72.50 68.79 3hux s THR 75 CO -0.05 -0.36 0.72 -0.75 -0.69 0.00 0.00 174.62 173.49 3hux s LYS 76 N -3.79 0.46 0.78 4.92 2.47 -0.30 -4.89 119.74 119.39 3hux s LYS 76 Ca 0.40 0.68 -0.15 0.00 -1.56 0.00 0.00 55.97 55.35 3hux s LYS 76 Cb -0.10 0.36 0.02 0.00 -1.46 0.00 0.00 37.83 36.65 3hux s LYS 76 CO 0.32 -0.63 0.84 1.63 0.16 0.00 0.00 175.35 177.66 3hux n LYS 77 N 5.41 0.26 -0.77 4.03 5.02 -1.26 -3.71 118.16 127.13 3hux n LYS 77 Ca 0.01 0.14 -0.33 0.00 -2.02 0.00 0.00 58.31 56.11 3hux n LYS 77 Cb 0.53 -2.12 0.13 0.00 -0.02 0.00 0.00 35.03 33.54 3hux n LYS 77 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 3hux n PRO 78 N -1.91 -0.49 -2.32 1.97 -0.02 -1.26 -4.85 135.00 126.12 3hux n PRO 78 Ca 0.11 -0.10 -0.42 0.00 -2.02 0.00 0.00 63.50 61.08 3hux n PRO 78 Cb 0.50 -1.85 -0.03 0.00 -0.02 0.00 0.00 33.50 32.10 3hux n PRO 78 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3hux s LEU 79 N -1.29 4.41 -1.07 2.45 0.20 -1.26 -3.93 118.68 118.19 3hux s LEU 79 Ca 0.57 2.23 -0.06 0.00 0.69 0.00 0.00 54.13 57.56 3hux s LEU 79 Cb -0.20 -3.60 -0.06 0.00 -0.43 0.00 0.00 46.19 41.90 3hux s LEU 79 CO 0.67 -0.48 0.92 -0.62 -0.29 0.00 0.00 176.35 176.55 3hux n GLU 80 N 3.18 -2.60 -4.29 1.98 1.02 -1.26 -5.05 120.64 113.62 3hux n GLU 80 Ca 0.07 0.85 -0.19 0.00 -0.02 0.00 0.00 57.16 57.87 3hux n GLU 80 Cb 0.44 -5.76 -0.11 0.00 -0.02 0.00 0.00 31.44 25.99 3hux n GLU 80 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 3hux s VAL 81 N -3.39 1.55 0.77 2.62 -7.23 -1.25 -5.15 120.40 108.32 3hux s VAL 81 Ca 0.42 -1.89 -0.06 0.00 -1.81 0.00 0.00 61.98 58.64 3hux s VAL 81 Cb -0.06 -1.74 0.13 0.00 0.56 0.00 0.00 36.38 35.27 3hux s VAL 81 CO 0.74 -0.43 1.07 0.00 -0.31 0.00 0.00 175.10 176.17 3hux s ARG 82 N -2.94 1.54 0.39 4.82 1.70 -1.26 -5.03 118.95 118.16 3hux s ARG 82 Ca 0.14 -0.76 -0.26 0.00 -0.47 0.00 0.00 55.73 54.38 3hux s ARG 82 Cb -0.04 -2.18 -0.09 0.00 -0.57 0.00 0.00 34.95 32.07 3hux s ARG 82 CO 0.05 -1.62 1.21 -1.64 -1.08 0.00 0.00 175.30 172.21 3hux s MET 83 N -5.33 4.10 0.00 3.89 -1.94 -1.26 -4.92 119.30 113.84 3hux s MET 83 Ca 0.67 1.95 0.00 0.00 -1.71 0.00 0.00 55.69 56.59 3hux s MET 83 Cb -0.06 -2.77 0.00 0.00 2.01 0.00 0.00 34.83 34.01 3hux s MET 83 CO 0.46 -0.31 0.00 0.41 -0.01 0.00 0.00 175.02 175.57 3hux n GLY 84 N 0.70 -0.83 2.34 -0.03 0.00 -1.26 -5.04 105.19 101.07 3hux n GLY 84 Ca 0.03 -2.24 -0.09 0.00 0.00 0.00 0.00 46.02 43.73 3hux n GLY 84 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3hux n LYS 85 N -0.34 -0.79 0.00 1.61 4.76 -1.26 -4.87 118.16 117.27 3hux n LYS 85 Ca 0.00 0.78 0.00 0.00 -2.87 0.00 0.00 58.31 56.22 3hux n LYS 85 Cb 0.00 -4.71 0.00 0.00 -1.84 0.00 0.00 35.03 28.48 3hux n LYS 85 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3hux n GLY 86 N -1.56 2.36 3.68 0.72 0.00 -1.26 -5.00 105.19 104.13 3hux n GLY 86 Ca -0.09 -2.08 -0.43 0.00 0.00 0.00 0.00 46.02 43.42 3hux n GLY 86 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3hux s LYS 87 N -2.18 4.31 0.64 1.61 2.20 -1.26 -5.01 119.74 120.05 3hux s LYS 87 Ca 0.00 1.64 -0.04 0.00 -0.36 0.00 0.00 55.97 57.21 3hux s LYS 87 Cb 0.00 -3.63 0.06 0.00 -1.51 0.00 0.00 37.83 32.75 3hux s LYS 87 CO 0.00 -0.54 0.13 0.41 -0.36 0.00 0.00 175.35 174.99 3hux n GLY 88 N 3.43 -0.58 3.88 5.54 0.00 -1.26 -4.98 105.19 111.22 3hux n GLY 88 Ca 0.12 -0.19 -0.29 0.00 0.00 0.00 0.00 46.02 45.66 3hux n GLY 88 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3hux s ASN 89 N -1.31 4.65 0.06 1.61 -0.87 -1.24 -4.65 114.94 113.19 3hux s ASN 89 Ca 0.10 0.91 -0.16 0.00 -1.57 0.00 0.00 52.86 52.14 3hux s ASN 89 Cb -0.02 -1.50 -0.06 0.00 -0.02 0.00 0.00 41.25 39.65 3hux s ASN 89 CO 0.08 -1.82 0.49 -0.69 -2.57 0.00 0.00 177.10 172.59 3hux s VAL 90 N -3.48 4.90 -0.40 1.60 1.01 -1.26 -1.15 120.40 121.62 3hux s VAL 90 Ca 0.61 0.94 0.07 0.00 0.00 0.00 0.00 61.98 63.61 3hux s VAL 90 Cb -0.11 -3.78 0.24 0.00 0.00 0.00 0.00 36.38 32.73 3hux s VAL 90 CO 0.50 0.49 0.55 -0.62 0.00 0.00 0.00 175.10 176.02 3hux n GLU 91 N 1.53 0.68 0.00 2.72 1.02 0.72 -4.93 120.64 122.38 3hux n GLU 91 Ca -0.11 -3.03 0.00 0.00 -0.02 0.00 0.00 57.16 54.00 3hux n GLU 91 Cb 0.52 -1.28 0.00 0.00 -0.02 0.00 0.00 31.44 30.66 3hux n GLU 91 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3hux n GLY 92 N 1.56 -2.76 3.00 0.62 0.00 -1.26 -4.77 105.19 101.59 3hux n GLY 92 Ca 0.20 -1.91 -0.09 0.00 0.00 0.00 0.00 46.02 44.22 3hux n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3hux s TYR 93 N -0.48 0.30 0.44 1.61 1.51 -1.26 -2.68 117.35 116.79 3hux s TYR 93 Ca 0.00 -0.61 0.07 0.00 -1.01 0.00 0.00 57.07 55.52 3hux s TYR 93 Cb 0.00 -0.22 -0.03 0.00 -0.11 0.00 0.00 41.96 41.60 3hux s TYR 93 CO 0.00 -0.22 0.27 0.14 -1.11 0.00 0.00 175.55 174.63 3hux s VAL 94 N -1.87 2.26 -0.09 0.71 -7.23 0.46 -2.12 120.40 112.51 3hux s VAL 94 Ca -0.12 -1.57 -0.01 0.00 -1.81 0.00 0.00 61.98 58.47 3hux s VAL 94 Cb -0.07 -2.82 0.03 0.00 0.56 0.00 0.00 36.38 34.07 3hux s VAL 94 CO -0.02 0.00 -0.04 0.00 -0.31 0.00 0.00 175.10 174.73 3hux s ALA 95 N -2.60 1.02 0.15 1.32 0.00 0.31 -1.14 121.76 120.81 3hux s ALA 95 Ca 0.41 -0.34 -0.30 0.00 0.00 0.00 0.00 51.96 51.73 3hux s ALA 95 Cb 0.01 -0.82 -0.07 0.00 0.00 0.00 0.00 23.12 22.23 3hux s ALA 95 CO 0.23 -0.43 1.23 0.08 0.00 0.00 0.00 175.76 176.88 3hux s VAL 96 N 1.82 3.61 -0.03 0.00 1.01 -1.26 -1.44 120.40 124.11 3hux s VAL 96 Ca 0.05 1.27 0.02 0.00 0.00 0.00 0.00 61.98 63.32 3hux s VAL 96 Cb -0.12 -3.81 0.01 0.00 0.00 0.00 0.00 36.38 32.45 3hux s VAL 96 CO -0.07 0.16 -0.06 -0.69 0.00 0.00 0.00 175.10 174.45 3hux s VAL 97 N 0.38 0.60 0.14 2.92 1.01 -0.71 -4.97 120.40 119.77 3hux s VAL 97 Ca 0.56 -0.21 0.11 0.00 0.00 0.00 0.00 61.98 62.44 3hux s VAL 97 Cb -0.33 -0.58 -0.04 0.00 0.00 0.00 0.00 36.38 35.44 3hux s VAL 97 CO 0.34 0.22 -0.26 -0.54 0.00 0.00 0.00 175.10 174.86 3hux s LYS 98 N 0.55 1.40 -0.39 2.72 1.02 -1.26 -1.85 119.74 121.93 3hux s LYS 98 Ca -0.08 -1.37 -0.45 0.00 0.02 0.00 0.00 55.97 54.09 3hux s LYS 98 Cb -0.11 -1.82 -0.20 0.00 -0.52 0.00 0.00 37.83 35.18 3hux s LYS 98 CO 0.00 0.42 1.50 -2.30 -0.92 0.00 0.00 175.35 174.06 3hux n PRO 99 N 0.77 0.08 0.00 -1.68 -0.02 -1.26 -2.04 135.00 130.85 3hux n PRO 99 Ca -0.17 0.03 0.00 0.00 -2.02 0.00 0.00 63.50 61.34 3hux n PRO 99 Cb 0.54 -1.54 0.00 0.00 -0.02 0.00 0.00 33.50 32.48 3hux n PRO 99 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3hux n GLY 100 N 3.51 3.07 3.53 -1.23 0.00 0.21 -4.65 105.19 109.65 3hux n GLY 100 Ca 0.29 -1.12 -0.46 0.00 0.00 0.00 0.00 46.02 44.73 3hux n GLY 100 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3hux n ARG 101 N 0.00 0.95 -3.38 1.61 3.00 -0.86 -4.46 116.66 113.51 3hux n ARG 101 Ca 0.00 0.33 -0.45 0.00 -0.00 0.00 0.00 57.85 57.74 3hux n ARG 101 Cb 0.00 -1.60 -0.06 0.00 0.00 0.00 0.00 32.46 30.79 3hux n ARG 101 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3hux s VAL 102 N -0.99 4.96 0.05 5.15 1.01 -0.65 -1.10 120.40 128.83 3hux s VAL 102 Ca 0.61 -1.53 -0.17 0.00 0.00 0.00 0.00 61.98 60.89 3hux s VAL 102 Cb -0.78 -4.17 -0.16 0.00 0.00 0.00 0.00 36.38 31.26 3hux s VAL 102 CO 0.58 -0.82 1.26 0.24 0.00 0.00 0.00 175.10 176.37 3hux h MET 103 N 8.77 0.55 -5.01 2.72 0.00 -1.84 -3.41 114.93 116.71 3hux h MET 103 Ca -0.28 -0.41 -0.32 0.00 0.00 0.00 0.00 59.70 58.69 3hux h MET 103 Cb 1.09 0.08 -0.16 0.00 0.00 0.00 0.00 31.60 32.61 3hux h MET 103 CO 0.98 1.04 -0.72 -0.06 0.00 0.00 0.00 176.91 178.15 3hux s PHE 104 N -3.80 1.18 -0.28 -0.22 0.40 -1.25 -1.64 117.98 112.36 3hux s PHE 104 Ca -0.13 -0.74 -0.22 0.00 -0.60 0.00 0.00 56.93 55.24 3hux s PHE 104 Cb 0.06 -0.62 0.13 0.00 0.51 0.00 0.00 43.02 43.10 3hux s PHE 104 CO 0.83 0.04 1.00 -1.83 0.70 0.00 0.00 175.22 175.95 3hux s GLU 105 N -3.48 0.48 0.41 0.44 -1.05 -1.11 0.25 118.70 114.64 3hux s GLU 105 Ca 0.13 0.65 0.03 0.00 -0.15 0.00 0.00 54.97 55.63 3hux s GLU 105 Cb 0.01 0.19 -0.03 0.00 -0.44 0.00 0.00 34.13 33.86 3hux s GLU 105 CO -0.00 -0.07 0.10 0.14 0.95 0.00 0.00 175.26 176.37 3hux s VAL 106 N 0.63 0.80 0.04 1.83 -7.23 -0.67 -1.10 120.40 114.70 3hux s VAL 106 Ca -0.01 -2.00 -0.06 0.00 -1.81 0.00 0.00 61.98 58.10 3hux s VAL 106 Cb -0.05 -2.41 0.02 0.00 0.56 0.00 0.00 36.38 34.51 3hux s VAL 106 CO -0.09 0.00 0.28 0.00 -0.31 0.00 0.00 175.10 174.97 3hux n ALA 107 N -0.93 -0.73 -0.22 1.32 0.00 -1.21 0.11 120.51 118.86 3hux n ALA 107 Ca -0.07 -0.26 0.00 0.00 0.00 0.00 0.00 53.44 53.11 3hux n ALA 107 Cb 0.66 0.14 0.00 0.00 0.00 0.00 0.00 19.45 20.24 3hux n ALA 107 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3hux n GLY 108 N -0.20 0.99 3.54 0.00 0.00 -1.26 -3.09 105.19 105.17 3hux n GLY 108 Ca -0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 3hux n GLY 108 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3hux s VAL 109 N -1.95 3.17 1.25 1.61 1.01 -1.26 -4.07 120.40 120.15 3hux s VAL 109 Ca 0.00 -1.30 -0.17 0.00 0.00 0.00 0.00 61.98 60.52 3hux s VAL 109 Cb 0.00 -2.45 0.28 0.00 0.00 0.00 0.00 36.38 34.21 3hux s VAL 109 CO 0.00 0.15 0.75 1.07 0.00 0.00 0.00 175.10 177.07 3hux n THR 110 N 0.88 0.00 0.08 3.92 5.66 -1.26 -4.79 114.28 118.77 3hux n THR 110 Ca -0.14 -0.31 -0.02 0.00 -3.05 0.00 0.00 64.05 60.52 3hux n THR 110 Cb 0.52 -0.89 -0.06 0.00 -1.55 0.00 0.00 70.33 68.35 3hux n THR 110 CO 0.00 0.00 0.00 -0.08 -3.05 0.00 0.00 175.07 171.94 3hux h GLU 111 N -2.88 0.00 -0.52 1.09 4.81 -1.99 -2.60 114.58 112.48 3hux h GLU 111 Ca -0.54 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 58.60 3hux h GLU 111 Cb 1.30 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.67 3hux h GLU 111 CO 0.39 0.68 -0.03 1.05 -0.73 0.00 0.00 179.01 180.37 3hux h GLU 112 N 0.00 0.94 -0.02 1.92 4.11 -2.01 -3.01 114.58 116.51 3hux h GLU 112 Ca -0.05 -0.32 -0.14 0.00 0.07 0.00 0.00 59.36 58.93 3hux h GLU 112 Cb 1.61 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 30.79 3hux h GLU 112 CO 0.09 0.98 -0.51 1.96 0.07 0.00 0.00 179.01 181.59 3hux h GLN 113 N 0.81 0.39 -0.37 1.06 4.20 -1.93 -3.32 115.11 115.95 3hux h GLN 113 Ca 0.14 -0.39 0.07 0.00 0.06 0.00 0.00 58.65 58.53 3hux h GLN 113 Cb 0.57 0.10 -0.09 0.00 0.30 0.00 0.00 27.48 28.36 3hux h GLN 113 CO 0.03 1.05 -0.41 0.00 -0.67 0.00 0.00 178.83 178.84 3hux h ALA 114 N 0.35 -0.40 -0.78 3.87 0.00 -1.46 -0.43 119.26 120.40 3hux h ALA 114 Ca -0.06 0.06 0.21 0.00 0.00 0.00 0.00 54.91 55.12 3hux h ALA 114 Cb 1.21 0.84 -0.04 0.00 0.00 0.00 0.00 17.79 19.81 3hux h ALA 114 CO 0.10 -0.85 0.55 0.52 0.00 0.00 0.00 179.25 179.57 3hux h MET 115 N -0.33 0.11 0.00 0.00 2.86 -1.65 -0.73 114.93 115.18 3hux h MET 115 Ca 0.14 -0.01 -0.04 0.00 -2.06 0.00 0.00 59.70 57.73 3hux h MET 115 Cb 0.58 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 32.21 3hux h MET 115 CO -0.55 0.07 -0.26 1.49 1.06 0.00 0.00 176.91 178.73 3hux h GLU 116 N 0.11 0.00 0.24 1.72 4.57 -1.25 -2.40 114.58 117.56 3hux h GLU 116 Ca 0.38 0.00 0.01 0.00 -1.18 0.00 0.00 59.36 58.57 3hux h GLU 116 Cb 1.34 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 29.90 3hux h GLU 116 CO -0.05 0.79 -0.32 0.00 -1.18 0.00 0.00 179.01 178.25 3hux h ALA 117 N -0.30 -0.63 -0.72 2.92 0.00 -0.82 -0.45 119.26 119.26 3hux h ALA 117 Ca -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.77 3hux h ALA 117 Cb 0.87 0.49 -0.04 0.00 0.00 0.00 0.00 17.79 19.11 3hux h ALA 117 CO -0.04 -0.90 0.47 -0.07 0.00 0.00 0.00 179.25 178.71 3hux h LEU 118 N -0.62 0.84 -1.13 0.00 3.38 -1.31 0.09 115.31 116.56 3hux h LEU 118 Ca 0.00 -0.03 0.10 0.00 0.09 0.00 0.00 57.88 58.04 3hux h LEU 118 Cb 0.59 -0.21 -0.07 0.00 0.09 0.00 0.00 40.66 41.06 3hux h LEU 118 CO -0.11 0.62 0.60 -0.09 0.09 0.00 0.00 178.44 179.55 3hux h ARG 119 N 0.98 0.93 0.35 1.13 2.43 -0.81 -1.49 114.38 117.89 3hux h ARG 119 Ca 0.26 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.36 3hux h ARG 119 Cb -0.09 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 29.25 3hux h ARG 119 CO -0.05 0.61 -0.17 0.82 -1.51 0.00 0.00 179.97 179.67 3hux h ILE 120 N 0.96 0.45 -1.54 1.20 1.08 0.17 -3.17 117.51 116.66 3hux h ILE 120 Ca 0.43 -0.72 0.47 0.00 -0.39 0.00 0.00 64.86 64.66 3hux h ILE 120 Cb 0.38 0.70 -0.10 0.00 -3.07 0.00 0.00 36.82 34.73 3hux h ILE 120 CO -0.19 0.10 1.05 0.00 -0.69 0.00 0.00 178.15 178.42 3hux h ALA 121 N -0.65 3.18 -0.04 1.87 0.00 -0.51 0.56 119.26 123.68 3hux h ALA 121 Ca -0.05 0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 3hux h ALA 121 Cb 0.52 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 3hux h ALA 121 CO 0.08 -1.76 -0.52 0.78 0.00 0.00 0.00 179.25 177.83 3hux h GLY 122 N 0.05 0.11 1.15 0.00 0.00 -1.25 -2.53 103.07 100.58 3hux h GLY 122 Ca 0.84 -0.12 0.00 0.00 0.00 0.00 0.00 47.33 48.05 3hux h GLY 122 CO -0.23 0.10 0.00 1.42 0.00 0.00 0.00 176.54 177.83 3hux n HIS 123 N -3.92 0.00 0.79 5.60 -0.00 0.20 -1.87 115.22 116.01 3hux n HIS 123 Ca -0.02 0.00 0.09 0.00 -0.00 0.00 0.00 57.72 57.79 3hux n HIS 123 Cb 0.55 -0.07 0.03 0.00 -0.00 0.00 0.00 29.99 30.49 3hux n HIS 123 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.34 177.97 3hux n LYS 124 N -1.07 1.58 -4.52 -0.41 4.76 -0.95 -4.95 118.16 112.59 3hux n LYS 124 Ca 0.15 -1.14 -0.33 0.00 -2.87 0.00 0.00 58.31 54.12 3hux n LYS 124 Cb 0.10 -1.34 -0.11 0.00 -1.84 0.00 0.00 35.03 31.84 3hux n LYS 124 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3hux s LEU 125 N -1.94 3.17 0.43 -0.35 1.43 -0.78 -4.87 118.68 115.78 3hux s LEU 125 Ca 0.17 -0.10 0.30 0.00 -1.03 0.00 0.00 54.13 53.47 3hux s LEU 125 Cb 0.15 -1.77 1.47 0.00 0.03 0.00 0.00 46.19 46.07 3hux s LEU 125 CO 0.37 0.31 1.91 1.55 0.23 0.00 0.00 176.35 180.72 3hux h PRO 126 N 4.78 0.00 -6.05 1.29 0.13 -1.93 -3.45 132.00 126.77 3hux h PRO 126 Ca -0.48 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.09 3hux h PRO 126 Cb 1.17 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.26 3hux h PRO 126 CO 0.53 0.00 -0.30 0.96 -0.23 0.00 0.00 178.00 178.96 3hux s ILE 127 N -3.66 1.91 0.39 -3.56 -4.36 -1.26 -5.12 121.20 105.54 3hux s ILE 127 Ca -0.01 -1.42 -0.13 0.00 -0.26 0.00 0.00 60.65 58.84 3hux s ILE 127 Cb 0.09 -2.33 -0.08 0.00 1.25 0.00 0.00 42.46 41.40 3hux s ILE 127 CO 0.36 0.00 0.78 -0.54 0.24 0.00 0.00 174.94 175.79 3hux s LYS 128 N -4.28 3.89 0.22 0.37 -0.14 -1.26 -4.99 119.74 113.55 3hux s LYS 128 Ca 0.40 0.61 -0.01 0.00 -1.36 0.00 0.00 55.97 55.61 3hux s LYS 128 Cb -0.03 -2.37 -0.03 0.00 -1.68 0.00 0.00 37.83 33.72 3hux s LYS 128 CO 0.24 0.01 0.19 0.95 -0.76 0.00 0.00 175.35 175.99 3hux s THR 129 N -2.24 0.00 -0.16 2.17 -4.23 -1.26 -1.44 115.64 108.47 3hux s THR 129 Ca 0.53 -1.94 -0.11 0.00 -1.18 0.00 0.00 61.69 59.00 3hux s THR 129 Cb -0.10 -2.48 0.05 0.00 1.34 0.00 0.00 72.50 71.31 3hux s THR 129 CO 0.25 0.00 0.40 -0.75 -0.54 0.00 0.00 174.62 173.98 3hux s LYS 130 N -4.03 0.41 -0.08 3.99 2.20 -0.83 -4.85 119.74 116.55 3hux s LYS 130 Ca 0.38 0.69 -0.20 0.00 -0.36 0.00 0.00 55.97 56.48 3hux s LYS 130 Cb 0.06 0.06 -0.04 0.00 -1.51 0.00 0.00 37.83 36.39 3hux s LYS 130 CO 0.14 -0.12 0.54 0.42 -0.36 0.00 0.00 175.35 175.97 3hux s ILE 131 N 0.96 5.10 0.39 5.43 1.01 -1.26 -1.59 121.20 131.24 3hux s ILE 131 Ca -0.06 1.11 0.08 0.00 0.00 0.00 0.00 60.65 61.78 3hux s ILE 131 Cb -0.06 -3.88 -0.06 0.00 0.01 0.00 0.00 42.46 38.46 3hux s ILE 131 CO -0.08 0.33 0.10 0.68 0.00 0.00 0.00 174.94 175.98 3hux s VAL 132 N 0.46 2.36 0.00 2.92 -7.23 -1.03 -4.93 120.40 112.95 3hux s VAL 132 Ca 0.29 -1.83 0.00 0.00 -1.81 0.00 0.00 61.98 58.63 3hux s VAL 132 Cb -0.16 -2.94 0.00 0.00 0.56 0.00 0.00 36.38 33.83 3hux s VAL 132 CO 0.13 -0.06 0.00 -1.14 -0.31 0.00 0.00 175.10 173.72 3hux n ARG 133 N -1.11 0.00 0.00 4.82 0.63 -1.26 -0.91 116.66 118.84 3hux n ARG 133 Ca -0.03 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.90 3hux n ARG 133 Cb 0.64 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.55 3hux n ARG 133 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99 3hux n ARG 134 N 0.00 0.00 0.00 -0.14 0.00 -1.26 -3.61 116.66 111.66 3hux n ARG 134 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 3hux n ARG 134 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 3hux n ARG 134 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 3hux n ASP 135 N 0.00 0.00 -2.70 6.15 5.75 -1.26 -4.98 116.55 119.52 3hux n ASP 135 Ca 0.00 0.00 -0.24 0.00 -0.01 0.00 0.00 54.79 54.54 3hux n ASP 135 Cb 0.00 0.00 -0.09 0.00 -1.03 0.00 0.00 41.12 40.00 3hux n ASP 135 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3hux n ALA 136 N -3.00 6.47 -0.05 2.12 0.00 -1.26 -3.50 120.51 121.29 3hux n ALA 136 Ca 0.00 -2.48 -0.06 0.00 0.00 0.00 0.00 53.44 50.90 3hux n ALA 136 Cb 0.00 -2.83 -0.07 0.00 0.00 0.00 0.00 19.45 16.54 3hux n ALA 136 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3hux n TYR 137 N 3.16 0.00 -1.19 0.00 0.53 -1.26 -5.02 117.16 113.38 3hux n TYR 137 Ca 0.56 0.00 -0.36 0.00 -1.02 0.00 0.00 57.90 57.08 3hux n TYR 137 Cb 0.51 -0.49 0.06 0.00 -1.03 0.00 0.00 39.34 38.38 3hux n TYR 137 CO 0.00 0.00 0.00 -0.25 -1.02 0.00 0.00 176.86 175.59 3hux n ASP 138 N -2.51 -2.45 0.00 7.72 8.00 -1.23 -5.01 116.55 121.07 3hux n ASP 138 Ca -0.18 0.53 0.00 0.00 0.71 0.00 0.00 54.79 55.85 3hux n ASP 138 Cb 0.80 -1.08 0.00 0.00 -0.02 0.00 0.00 41.12 40.83 3hux n ASP 138 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02