#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hxn s HIS 2 N 0.00 -1.07 -0.17 6.34 5.04 -1.26 -5.00 115.29 119.16 3hxn s HIS 2 Ca 0.00 -0.65 -0.06 0.00 -1.54 0.00 0.00 55.06 52.81 3hxn s HIS 2 Cb 0.00 0.04 -0.03 0.00 0.04 0.00 0.00 32.58 32.62 3hxn s HIS 2 CO 0.00 -1.15 0.02 -0.51 -2.34 0.00 0.00 174.74 170.77 3hxn s LEU 3 N 1.08 3.57 1.10 8.88 1.43 -1.26 -5.11 118.68 128.38 3hxn s LEU 3 Ca 0.25 -0.01 -0.17 0.00 -1.03 0.00 0.00 54.13 53.16 3hxn s LEU 3 Cb -0.03 -1.89 0.24 0.00 0.03 0.00 0.00 46.19 44.55 3hxn s LEU 3 CO -0.07 0.16 1.16 0.42 0.23 0.00 0.00 176.35 178.25 3hxn s THR 4 N 0.41 1.77 0.19 5.49 -4.23 -1.26 -4.67 115.64 113.33 3hxn s THR 4 Ca 0.00 0.00 -0.05 0.00 -1.18 0.00 0.00 61.69 60.46 3hxn s THR 4 Cb -0.13 -2.63 -0.03 0.00 1.34 0.00 0.00 72.50 71.05 3hxn s THR 4 CO 0.01 0.00 1.53 1.55 -0.54 0.00 0.00 174.62 177.17 3hxn h PRO 5 N -2.20 0.70 0.00 3.99 0.13 -1.99 0.18 132.00 132.81 3hxn h PRO 5 Ca -0.46 -0.38 -0.01 0.00 -0.87 0.00 0.00 66.00 64.28 3hxn h PRO 5 Cb 1.29 0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.44 3hxn h PRO 5 CO 0.40 0.99 -0.04 1.05 -0.23 0.00 0.00 178.00 180.17 3hxn h GLU 6 N 0.56 0.00 0.00 0.86 9.09 -1.98 0.34 114.58 123.46 3hxn h GLU 6 Ca 0.04 0.00 -0.06 0.00 0.05 0.00 0.00 59.36 59.39 3hxn h GLU 6 Cb 0.98 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.07 3hxn h GLU 6 CO 0.09 0.04 -0.32 0.93 0.05 0.00 0.00 179.01 179.80 3hxn h GLU 7 N 0.00 0.00 0.00 1.06 5.08 -1.70 0.11 114.58 119.13 3hxn h GLU 7 Ca -0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 3hxn h GLU 7 Cb 0.11 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.36 3hxn h GLU 7 CO 0.01 1.00 -0.04 0.87 -1.00 0.00 0.00 179.01 179.85 3hxn h LYS 8 N -1.00 0.00 0.02 2.33 1.57 -0.44 -0.78 116.57 118.27 3hxn h LYS 8 Ca -0.09 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.65 3hxn h LYS 8 Cb 1.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.39 3hxn h LYS 8 CO -0.05 0.04 -0.16 1.03 -0.57 0.00 0.00 179.45 179.73 3hxn h SER 9 N 0.00 0.11 -0.75 0.86 0.87 -0.28 -2.78 113.55 111.58 3hxn h SER 9 Ca -0.00 -0.89 -0.02 0.00 -1.23 0.00 0.00 61.79 59.65 3hxn h SER 9 Cb 0.35 -0.04 -0.03 0.00 -0.44 0.00 0.00 62.40 62.24 3hxn h SER 9 CO 0.00 0.99 0.39 0.00 -0.53 0.00 0.00 176.83 177.68 3hxn h ALA 10 N 0.12 0.96 0.54 6.23 0.00 -0.44 -2.73 119.26 123.94 3hxn h ALA 10 Ca -0.03 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.73 3hxn h ALA 10 Cb 1.03 -0.30 0.01 0.00 0.00 0.00 0.00 17.79 18.53 3hxn h ALA 10 CO 0.03 0.49 -0.26 0.28 0.00 0.00 0.00 179.25 179.79 3hxn h VAL 11 N 1.04 0.00 -1.00 0.00 2.07 -1.26 -3.05 116.25 114.05 3hxn h VAL 11 Ca 0.26 -0.26 0.20 0.00 0.82 0.00 0.00 66.70 67.72 3hxn h VAL 11 Cb 0.07 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 29.74 3hxn h VAL 11 CO -0.04 0.00 0.61 0.74 0.02 0.00 0.00 177.57 178.91 3hxn h THR 12 N -0.98 0.68 0.98 2.57 2.02 -1.56 -1.18 112.91 115.44 3hxn h THR 12 Ca -0.07 -0.24 -0.05 0.00 0.77 0.00 0.00 66.41 66.82 3hxn h THR 12 Cb 0.56 -0.08 0.01 0.00 -1.74 0.00 0.00 68.15 66.90 3hxn h THR 12 CO 0.12 0.13 -0.47 0.00 0.37 0.00 0.00 175.52 175.67 3hxn h ALA 13 N 1.65 -1.35 -0.70 6.16 0.00 -1.55 -2.71 119.26 120.75 3hxn h ALA 13 Ca 0.57 -0.29 0.07 0.00 0.00 0.00 0.00 54.91 55.27 3hxn h ALA 13 Cb 0.98 0.51 -0.06 0.00 0.00 0.00 0.00 17.79 19.22 3hxn h ALA 13 CO -0.36 -1.26 0.38 1.25 0.00 0.00 0.00 179.25 179.26 3hxn h LEU 14 N -1.31 0.55 -1.26 0.00 7.12 -1.29 -2.28 115.31 116.84 3hxn h LEU 14 Ca -0.13 0.04 0.09 0.00 0.13 0.00 0.00 57.88 58.00 3hxn h LEU 14 Cb 1.01 -0.06 -0.06 0.00 -0.53 0.00 0.00 40.66 41.02 3hxn h LEU 14 CO 0.22 0.34 0.55 -0.25 -0.13 0.00 0.00 178.44 179.17 3hxn h TRP 15 N 0.68 0.89 -0.65 1.25 2.91 -1.15 -0.60 115.95 119.27 3hxn h TRP 15 Ca 0.32 0.02 0.11 0.00 1.13 0.00 0.00 58.89 60.47 3hxn h TRP 15 Cb 0.25 -0.29 -0.04 0.00 -0.51 0.00 0.00 29.16 28.57 3hxn h TRP 15 CO -0.08 0.43 0.44 0.78 -1.03 0.00 0.00 178.44 178.97 3hxn h GLY 16 N 0.84 0.66 -0.04 2.65 0.00 -1.08 0.31 103.07 106.41 3hxn h GLY 16 Ca 0.38 -0.19 0.00 0.00 0.00 0.00 0.00 47.33 47.52 3hxn h GLY 16 CO -0.15 0.10 0.00 0.28 0.00 0.00 0.00 176.54 176.77 3hxn n LYS 17 N -4.48 1.08 -2.87 4.80 5.02 -0.23 -4.89 118.16 116.59 3hxn n LYS 17 Ca 0.11 -0.13 -0.41 0.00 -2.02 0.00 0.00 58.31 55.87 3hxn n LYS 17 Cb 0.39 -1.07 -0.05 0.00 -0.02 0.00 0.00 35.03 34.29 3hxn n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3hxn s VAL 18 N -1.96 4.71 -0.90 -0.18 1.01 0.10 -4.97 120.40 118.21 3hxn s VAL 18 Ca 0.07 1.81 -0.24 0.00 0.00 0.00 0.00 61.98 63.61 3hxn s VAL 18 Cb 0.03 -4.20 -0.01 0.00 0.00 0.00 0.00 36.38 32.20 3hxn s VAL 18 CO 0.05 0.31 1.77 0.21 0.00 0.00 0.00 175.10 177.44 3hxn s ASN 19 N 0.19 5.59 0.62 3.32 3.84 -1.26 -4.84 114.94 122.39 3hxn s ASN 19 Ca 0.43 -0.79 0.23 0.00 0.21 0.00 0.00 52.86 52.94 3hxn s ASN 19 Cb -0.21 -2.56 1.24 0.00 -0.55 0.00 0.00 41.25 39.17 3hxn s ASN 19 CO 0.25 -2.32 1.68 0.58 -2.79 0.00 0.00 177.10 174.51 3hxn h VAL 20 N 7.04 0.00 -0.20 -5.21 2.07 -1.95 0.92 116.25 118.92 3hxn h VAL 20 Ca 0.07 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.59 3hxn h VAL 20 Cb 1.02 0.51 0.00 0.00 -1.52 0.00 0.00 31.29 31.30 3hxn h VAL 20 CO 1.28 0.00 0.00 0.47 0.02 0.00 0.00 177.57 179.34 3hxn n ASP 21 N -2.71 2.58 0.00 0.57 8.00 -1.26 -4.59 116.55 119.15 3hxn n ASP 21 Ca -0.02 -1.76 0.00 0.00 0.71 0.00 0.00 54.79 53.73 3hxn n ASP 21 Cb 0.48 -0.12 0.00 0.00 -0.02 0.00 0.00 41.12 41.45 3hxn n ASP 21 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 3hxn n GLU 22 N 0.77 0.39 -0.20 -1.24 2.13 0.24 -4.68 120.64 118.06 3hxn n GLU 22 Ca 0.11 0.00 -0.10 0.00 0.66 0.00 0.00 57.16 57.83 3hxn n GLU 22 Cb 0.40 -0.86 0.02 0.00 0.27 0.00 0.00 31.44 31.28 3hxn n GLU 22 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 3hxn h VAL 23 N 0.00 1.27 -0.19 6.31 2.07 -1.62 -1.97 116.25 122.12 3hxn h VAL 23 Ca 0.00 -1.21 -0.02 0.00 0.82 0.00 0.00 66.70 66.29 3hxn h VAL 23 Cb 0.71 0.87 -0.01 0.00 -1.52 0.00 0.00 31.29 31.34 3hxn h VAL 23 CO 0.00 0.43 0.03 1.23 0.02 0.00 0.00 177.57 179.28 3hxn h GLY 24 N 0.97 0.33 1.44 2.17 0.00 -1.80 -0.52 103.07 105.65 3hxn h GLY 24 Ca 0.16 -0.22 -0.04 0.00 0.00 0.00 0.00 47.33 47.22 3hxn h GLY 24 CO 0.04 0.21 0.12 -1.33 0.00 0.00 0.00 176.54 175.58 3hxn h GLY 25 N 0.10 0.76 1.01 4.60 0.00 -1.70 -2.44 103.07 105.40 3hxn h GLY 25 Ca 0.06 -0.42 -0.10 0.00 0.00 0.00 0.00 47.33 46.86 3hxn h GLY 25 CO 0.00 0.39 -0.16 0.83 0.00 0.00 0.00 176.54 177.61 3hxn h GLU 26 N 0.69 0.82 0.06 4.80 5.08 -1.10 0.11 114.58 125.04 3hxn h GLU 26 Ca 0.16 -0.34 -0.00 0.00 -1.00 0.00 0.00 59.36 58.17 3hxn h GLU 26 Cb 0.25 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.47 3hxn h GLU 26 CO -0.00 0.97 -0.03 0.00 -1.00 0.00 0.00 179.01 178.95 3hxn h ALA 27 N 0.83 -0.08 -0.41 3.43 0.00 -0.93 -1.96 119.26 120.13 3hxn h ALA 27 Ca 0.10 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 3hxn h ALA 27 Cb 0.70 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 3hxn h ALA 27 CO 0.05 -0.42 0.14 1.25 0.00 0.00 0.00 179.25 180.27 3hxn h LEU 28 N -0.35 0.54 0.12 0.00 5.85 -1.44 -1.44 115.31 118.59 3hxn h LEU 28 Ca -0.01 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.64 3hxn h LEU 28 Cb 0.31 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.20 3hxn h LEU 28 CO 0.01 0.52 -0.06 1.23 -0.34 0.00 0.00 178.44 179.80 3hxn h GLY 29 N 0.77 -0.17 2.00 3.75 0.00 -0.74 -2.93 103.07 105.75 3hxn h GLY 29 Ca 0.14 0.06 -0.02 0.00 0.00 0.00 0.00 47.33 47.51 3hxn h GLY 29 CO -0.01 -0.06 -0.12 3.21 0.00 0.00 0.00 176.54 179.56 3hxn h ARG 30 N -0.47 0.00 -0.14 4.80 3.08 -0.97 -1.94 114.38 118.74 3hxn h ARG 30 Ca -0.02 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 3hxn h ARG 30 Cb 0.38 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.42 3hxn h ARG 30 CO 0.03 0.12 0.07 1.25 -1.07 0.00 0.00 179.97 180.36 3hxn h LEU 31 N 0.00 0.18 -1.49 3.04 5.85 -1.14 0.29 115.31 122.05 3hxn h LEU 31 Ca -0.00 -0.11 -0.05 0.00 0.84 0.00 0.00 57.88 58.56 3hxn h LEU 31 Cb 0.34 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 3hxn h LEU 31 CO 0.01 0.24 -0.23 -0.07 -0.34 0.00 0.00 178.44 178.05 3hxn h LEU 32 N 0.11 0.00 0.05 2.25 4.07 -1.19 0.53 115.31 121.12 3hxn h LEU 32 Ca 0.05 0.00 -0.13 0.00 0.08 0.00 0.00 57.88 57.88 3hxn h LEU 32 Cb 0.10 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.84 3hxn h LEU 32 CO -0.01 0.23 -0.67 0.58 -1.08 0.00 0.00 178.44 177.49 3hxn h VAL 33 N 0.00 1.43 0.02 1.22 2.07 -0.98 -3.19 116.25 116.81 3hxn h VAL 33 Ca -0.00 -2.36 -0.21 0.00 0.82 0.00 0.00 66.70 64.95 3hxn h VAL 33 Cb 0.56 3.00 -0.01 0.00 -1.52 0.00 0.00 31.29 33.31 3hxn h VAL 33 CO 0.03 0.59 -0.93 0.58 0.02 0.00 0.00 177.57 177.86 3hxn h VAL 34 N -0.75 1.53 -2.64 2.57 2.07 -0.42 -3.36 116.25 115.25 3hxn h VAL 34 Ca -0.15 -2.79 -0.60 0.00 0.82 0.00 0.00 66.70 63.98 3hxn h VAL 34 Cb 1.32 2.57 -0.41 0.00 -1.52 0.00 0.00 31.29 33.26 3hxn h VAL 34 CO -0.00 0.81 -0.74 -1.22 0.02 0.00 0.00 177.57 176.43 3hxn n TYR 35 N -3.60 1.77 0.21 1.57 4.01 0.17 -4.96 117.16 116.33 3hxn n TYR 35 Ca -0.03 -3.93 0.18 0.00 -0.16 0.00 0.00 57.90 53.96 3hxn n TYR 35 Cb 0.85 -0.33 0.85 0.00 -0.31 0.00 0.00 39.34 40.39 3hxn n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3hxn h PRO 36 N 5.14 0.00 0.00 -0.72 0.13 -1.70 -1.44 132.00 133.40 3hxn h PRO 36 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 3hxn h PRO 36 Cb 0.80 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.93 3hxn h PRO 36 CO 0.61 0.00 0.00 -2.67 -0.23 0.00 0.00 178.00 175.71 3hxn n TRP 37 N -3.59 0.37 0.93 1.56 2.14 -1.26 -1.00 117.44 116.57 3hxn n TRP 37 Ca 0.02 0.17 0.13 0.00 2.07 0.00 0.00 57.50 59.89 3hxn n TRP 37 Cb 0.37 -0.77 0.45 0.00 -0.81 0.00 0.00 31.31 30.55 3hxn n TRP 37 CO 0.00 0.00 0.00 0.25 2.07 0.00 0.00 177.69 180.01 3hxn n THR 38 N -1.86 0.09 0.30 -1.67 -2.24 -0.54 -3.32 114.28 105.05 3hxn n THR 38 Ca 0.01 -0.05 0.17 0.00 -2.27 0.00 0.00 64.05 61.91 3hxn n THR 38 Cb 0.10 -0.26 0.81 0.00 -2.10 0.00 0.00 70.33 68.89 3hxn n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 3hxn h GLN 39 N 0.00 0.00 -0.97 -0.78 4.20 -1.26 -3.03 115.11 113.28 3hxn h GLN 39 Ca 0.00 0.00 0.16 0.00 0.06 0.00 0.00 58.65 58.87 3hxn h GLN 39 Cb 0.55 0.00 -0.09 0.00 0.30 0.00 0.00 27.48 28.24 3hxn h GLN 39 CO 0.00 0.00 0.61 -0.09 -0.67 0.00 0.00 178.83 178.68 3hxn h ARG 40 N 0.00 0.73 -0.04 1.46 2.43 -1.74 -2.21 114.38 115.02 3hxn h ARG 40 Ca 0.00 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 3hxn h ARG 40 Cb 0.23 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.62 3hxn h ARG 40 CO 0.00 0.49 0.00 1.19 -1.51 0.00 0.00 179.97 180.14 3hxn n PHE 41 N -4.64 0.04 -2.46 2.20 3.01 -1.14 -4.03 117.46 110.44 3hxn n PHE 41 Ca 0.20 -0.02 -0.03 0.00 1.01 0.00 0.00 57.45 58.61 3hxn n PHE 41 Cb 0.51 0.00 0.05 0.00 -0.01 0.00 0.00 39.48 40.04 3hxn n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 3hxn n PHE 42 N -0.28 1.09 0.82 1.38 3.01 -0.84 -4.80 117.46 117.85 3hxn n PHE 42 Ca 0.19 -1.67 0.09 0.00 1.01 0.00 0.00 57.45 57.07 3hxn n PHE 42 Cb 0.24 -0.23 0.45 0.00 -0.01 0.00 0.00 39.48 39.92 3hxn n PHE 42 CO 0.00 0.00 0.00 0.39 1.01 0.00 0.00 176.76 178.16 3hxn n GLU 43 N -0.40 0.21 0.00 -1.08 1.02 -1.18 -2.24 120.64 116.96 3hxn n GLU 43 Ca 0.15 0.13 0.13 0.00 -0.02 0.00 0.00 57.16 57.55 3hxn n GLU 43 Cb 0.91 -1.50 0.48 0.00 -0.02 0.00 0.00 31.44 31.31 3hxn n GLU 43 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3hxn n SER 44 N -1.33 0.54 -0.48 1.62 7.64 -1.26 -3.61 113.62 116.74 3hxn n SER 44 Ca 0.08 -0.43 0.14 0.00 1.01 0.00 0.00 58.87 59.66 3hxn n SER 44 Cb 0.16 -0.01 0.44 0.00 -1.01 0.00 0.00 64.21 63.79 3hxn n SER 44 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 3hxn n PHE 45 N -1.08 0.00 -0.97 1.43 0.99 -0.95 -5.06 117.46 111.82 3hxn n PHE 45 Ca 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.56 3hxn n PHE 45 Cb 0.31 -0.02 0.00 0.00 -1.00 0.00 0.00 39.48 38.77 3hxn n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 3hxn n GLY 46 N 1.23 0.88 3.71 1.37 0.00 -1.24 -4.84 105.19 106.29 3hxn n GLY 46 Ca 0.17 -1.47 -0.42 0.00 0.00 0.00 0.00 46.02 44.30 3hxn n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3hxn s ASP 47 N -4.00 6.39 0.00 1.61 3.68 -1.26 -4.82 116.67 118.27 3hxn s ASP 47 Ca 0.00 2.83 0.00 0.00 2.13 0.00 0.00 52.55 57.51 3hxn s ASP 47 Cb 0.00 -2.58 0.00 0.00 -1.45 0.00 0.00 42.92 38.89 3hxn s ASP 47 CO 0.00 -1.00 0.30 0.18 0.13 0.00 0.00 175.17 174.79 3hxn n LEU 48 N 4.84 0.00 0.00 -1.34 4.77 -1.26 -4.39 117.00 119.61 3hxn n LEU 48 Ca 0.17 -0.14 0.05 0.00 -0.03 0.00 0.00 56.01 56.06 3hxn n LEU 48 Cb 0.36 0.00 0.29 0.00 -2.33 0.00 0.00 43.42 41.75 3hxn n LEU 48 CO 0.65 0.15 0.50 -1.54 -1.33 0.00 0.00 177.39 175.82 3hxn n SER 49 N 0.00 0.00 -3.47 -1.43 3.41 -1.26 -4.62 113.62 106.25 3hxn n SER 49 Ca 0.00 -0.42 -0.13 0.00 -0.26 0.00 0.00 58.87 58.06 3hxn n SER 49 Cb 0.47 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.39 3hxn n SER 49 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 3hxn s THR 50 N -2.00 0.01 0.20 6.66 -4.23 -1.26 -5.02 115.64 110.00 3hxn s THR 50 Ca 0.15 -0.10 -0.10 0.00 -1.18 0.00 0.00 61.69 60.46 3hxn s THR 50 Cb 0.07 -1.02 0.13 0.00 1.34 0.00 0.00 72.50 73.02 3hxn s THR 50 CO 0.11 -0.05 1.78 -0.65 -0.54 0.00 0.00 174.62 175.27 3hxn h PRO 51 N 2.21 0.54 0.00 3.99 0.11 -1.98 0.46 132.00 137.33 3hxn h PRO 51 Ca -0.33 -0.03 -0.06 0.00 0.11 0.00 0.00 66.00 65.68 3hxn h PRO 51 Cb 1.28 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 3hxn h PRO 51 CO 0.40 0.36 -0.31 -0.44 -0.21 0.00 0.00 178.00 177.79 3hxn h ASP 52 N 0.55 0.00 -0.01 -2.05 3.32 -1.97 -0.65 116.42 115.60 3hxn h ASP 52 Ca 0.29 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.32 3hxn h ASP 52 Cb 0.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.81 3hxn h ASP 52 CO -0.22 0.31 -0.08 0.00 -1.72 0.00 0.00 179.24 177.53 3hxn h ALA 53 N 1.69 0.03 0.03 3.45 0.00 -1.49 -2.09 119.26 120.88 3hxn h ALA 53 Ca -0.00 -0.37 -0.00 0.00 0.00 0.00 0.00 54.91 54.54 3hxn h ALA 53 Cb 1.05 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.84 3hxn h ALA 53 CO 0.04 -0.08 -0.02 0.28 0.00 0.00 0.00 179.25 179.48 3hxn h VAL 54 N -0.56 1.30 0.68 0.00 2.07 -0.19 -2.88 116.25 116.67 3hxn h VAL 54 Ca -0.01 -1.08 -0.03 0.00 0.82 0.00 0.00 66.70 66.41 3hxn h VAL 54 Cb 0.75 2.01 -0.01 0.00 -1.52 0.00 0.00 31.29 32.53 3hxn h VAL 54 CO 0.02 0.27 -0.50 0.24 0.02 0.00 0.00 177.57 177.62 3hxn h MET 55 N -0.52 -1.10 0.00 1.57 2.07 -1.23 -2.07 114.93 113.66 3hxn h MET 55 Ca -0.00 0.07 0.00 0.00 -2.07 0.00 0.00 59.70 57.70 3hxn h MET 55 Cb 0.48 0.25 0.00 0.00 -1.87 0.00 0.00 31.60 30.46 3hxn h MET 55 CO 0.01 -0.73 0.00 0.41 1.07 0.00 0.00 176.91 177.67 3hxn n GLY 56 N -1.61 -0.53 3.70 8.32 0.00 -0.79 -4.75 105.19 109.54 3hxn n GLY 56 Ca -0.14 -0.04 -0.42 0.00 0.00 0.00 0.00 46.02 45.42 3hxn n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3hxn s ASN 57 N -1.68 7.23 0.34 1.61 3.84 -0.78 -4.95 114.94 120.55 3hxn s ASN 57 Ca 0.10 1.71 0.03 0.00 0.21 0.00 0.00 52.86 54.91 3hxn s ASN 57 Cb 0.05 -2.57 0.61 0.00 -0.55 0.00 0.00 41.25 38.79 3hxn s ASN 57 CO 0.08 -0.41 1.94 1.55 -2.79 0.00 0.00 177.10 177.47 3hxn h PRO 58 N 7.00 0.69 -0.14 0.43 0.13 -1.88 -2.43 132.00 135.79 3hxn h PRO 58 Ca -0.37 -0.09 -0.12 0.00 -0.87 0.00 0.00 66.00 64.55 3hxn h PRO 58 Cb 1.19 -0.13 -0.01 0.00 0.13 0.00 0.00 31.00 32.18 3hxn h PRO 58 CO 0.81 0.56 -0.42 0.87 -0.23 0.00 0.00 178.00 179.60 3hxn h LYS 59 N 0.69 0.33 -0.25 0.86 1.57 -1.92 -1.42 116.57 116.42 3hxn h LYS 59 Ca 0.17 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 3hxn h LYS 59 Cb 0.12 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.42 3hxn h LYS 59 CO -0.02 0.69 0.12 0.28 -0.57 0.00 0.00 179.45 179.96 3hxn h VAL 60 N 0.27 1.14 -0.21 0.50 2.07 -1.75 0.22 116.25 118.48 3hxn h VAL 60 Ca 0.02 -0.38 -0.03 0.00 0.82 0.00 0.00 66.70 67.13 3hxn h VAL 60 Cb 0.85 0.94 -0.01 0.00 -1.52 0.00 0.00 31.29 31.56 3hxn h VAL 60 CO 0.07 0.13 0.00 0.11 0.02 0.00 0.00 177.57 177.91 3hxn h LYS 61 N 0.27 0.37 -0.49 1.57 1.57 -1.47 0.37 116.57 118.76 3hxn h LYS 61 Ca 0.09 -0.12 -0.08 0.00 -1.87 0.00 0.00 60.65 58.67 3hxn h LYS 61 Cb 0.10 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.36 3hxn h LYS 61 CO -0.01 0.56 -0.01 0.00 -0.57 0.00 0.00 179.45 179.42 3hxn h ALA 62 N 0.80 1.05 0.11 3.86 0.00 -1.18 -2.29 119.26 121.62 3hxn h ALA 62 Ca 0.06 -0.28 -0.27 0.00 0.00 0.00 0.00 54.91 54.42 3hxn h ALA 62 Cb 0.39 -0.20 0.01 0.00 0.00 0.00 0.00 17.79 18.00 3hxn h ALA 62 CO 0.01 0.59 -1.20 1.25 0.00 0.00 0.00 179.25 179.90 3hxn h HIS 63 N 0.77 0.61 -0.09 0.00 -0.00 -0.52 -3.12 115.15 112.80 3hxn h HIS 63 Ca 0.15 -0.41 -0.00 0.00 -0.00 0.00 0.00 60.37 60.10 3hxn h HIS 63 Cb 0.48 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.41 27.85 3hxn h HIS 63 CO 0.03 1.30 0.05 0.78 -0.00 0.00 0.00 177.93 180.08 3hxn h GLY 64 N 1.26 0.13 0.95 5.26 0.00 -0.83 0.91 103.07 110.74 3hxn h GLY 64 Ca -0.14 -0.05 -0.07 0.00 0.00 0.00 0.00 47.33 47.07 3hxn h GLY 64 CO 0.21 0.05 -0.03 1.70 0.00 0.00 0.00 176.54 178.47 3hxn h LYS 65 N 0.13 0.70 -0.39 4.80 3.64 -1.43 -0.95 116.57 123.07 3hxn h LYS 65 Ca 0.03 -0.24 0.00 0.00 -1.27 0.00 0.00 60.65 59.18 3hxn h LYS 65 Cb 0.01 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.76 3hxn h LYS 65 CO -0.01 0.81 0.25 0.87 -2.27 0.00 0.00 179.45 179.10 3hxn h LYS 66 N 0.52 0.52 -0.95 1.90 1.57 -0.83 0.11 116.57 119.40 3hxn h LYS 66 Ca 0.11 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 3hxn h LYS 66 Cb 0.52 -0.11 -0.05 0.00 0.08 0.00 0.00 32.23 32.67 3hxn h LYS 66 CO 0.03 0.37 0.57 0.28 -0.57 0.00 0.00 179.45 180.13 3hxn h VAL 67 N 0.52 1.26 -0.07 0.50 2.07 -0.98 -1.03 116.25 118.52 3hxn h VAL 67 Ca 0.14 -0.56 -0.15 0.00 0.82 0.00 0.00 66.70 66.95 3hxn h VAL 67 Cb -0.03 -0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 29.65 3hxn h VAL 67 CO -0.03 0.27 -0.62 0.25 0.02 0.00 0.00 177.57 177.47 3hxn h LEU 68 N 1.31 0.30 -0.54 2.57 7.12 -0.90 -2.23 115.31 122.93 3hxn h LEU 68 Ca 0.34 -0.17 0.01 0.00 0.13 0.00 0.00 57.88 58.19 3hxn h LEU 68 Cb -0.06 -0.09 -0.03 0.00 -0.53 0.00 0.00 40.66 39.96 3hxn h LEU 68 CO -0.06 0.84 0.36 1.23 -0.13 0.00 0.00 178.44 180.67 3hxn h GLY 69 N 1.46 0.76 1.00 3.75 0.00 0.47 0.78 103.07 111.29 3hxn h GLY 69 Ca -0.01 -0.28 -0.02 0.00 0.00 0.00 0.00 47.33 47.02 3hxn h GLY 69 CO 0.10 0.27 0.32 0.00 0.00 0.00 0.00 176.54 177.23 3hxn h ALA 70 N 1.20 0.86 -0.76 3.60 0.00 -1.26 -2.48 119.26 120.42 3hxn h ALA 70 Ca 0.20 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3hxn h ALA 70 Cb -0.08 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.41 3hxn h ALA 70 CO -0.05 0.42 0.44 0.35 0.00 0.00 0.00 179.25 180.41 3hxn h PHE 71 N 0.92 1.02 -0.96 0.00 3.57 -0.66 -1.74 116.94 119.09 3hxn h PHE 71 Ca 0.23 -0.01 0.10 0.00 3.53 0.00 0.00 57.97 61.82 3hxn h PHE 71 Cb 0.11 -0.33 -0.08 0.00 2.79 0.00 0.00 35.95 38.44 3hxn h PHE 71 CO 0.00 0.70 0.60 0.77 -2.23 0.00 0.00 178.31 178.15 3hxn h SER 72 N 1.04 0.89 0.03 0.41 0.02 -0.44 0.89 113.55 116.38 3hxn h SER 72 Ca 0.27 0.04 -0.00 0.00 -0.84 0.00 0.00 61.79 61.26 3hxn h SER 72 Cb -0.00 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 62.40 3hxn h SER 72 CO -0.05 0.50 -0.00 0.44 -1.14 0.00 0.00 176.83 176.58 3hxn h ASP 73 N 0.98 0.00 0.21 3.07 5.19 -1.03 -1.85 116.42 123.00 3hxn h ASP 73 Ca 0.46 0.00 -0.31 0.00 -0.62 0.00 0.00 57.03 56.57 3hxn h ASP 73 Cb 0.40 0.00 0.03 0.00 0.18 0.00 0.00 39.33 39.94 3hxn h ASP 73 CO -0.24 0.00 -1.40 1.23 -3.12 0.00 0.00 179.24 175.71 3hxn h GLY 74 N 0.06 0.51 -0.54 2.75 0.00 0.98 -3.15 103.07 103.68 3hxn h GLY 74 Ca -0.00 -1.30 0.00 0.00 0.00 0.00 0.00 47.33 46.03 3hxn h GLY 74 CO 0.00 1.14 0.00 1.04 0.00 0.00 0.00 176.54 178.72 3hxn n LEU 75 N -3.80 0.30 0.00 3.11 4.32 -0.70 -1.44 117.00 118.80 3hxn n LEU 75 Ca -0.19 -0.15 0.00 0.00 -0.02 0.00 0.00 56.01 55.66 3hxn n LEU 75 Cb 1.03 -0.15 0.00 0.00 -1.62 0.00 0.00 43.42 42.68 3hxn n LEU 75 CO 0.55 0.07 -0.44 0.00 -1.22 0.00 0.00 177.39 176.36 3hxn n ALA 76 N -0.10 1.91 -2.03 -1.18 0.00 -1.22 -4.82 120.51 113.06 3hxn n ALA 76 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 3hxn n ALA 76 Cb 0.07 0.28 0.03 0.00 0.00 0.00 0.00 19.45 19.83 3hxn n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3hxn n HIS 77 N -1.96 3.10 0.22 0.00 8.25 -0.52 -4.79 115.22 119.53 3hxn n HIS 77 Ca 0.00 -2.68 0.14 0.00 -0.26 0.00 0.00 57.72 54.92 3hxn n HIS 77 Cb 0.44 -0.62 0.78 0.00 1.12 0.00 0.00 29.99 31.71 3hxn n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 3hxn h LEU 78 N 2.44 0.00 -1.18 2.41 -0.00 -1.82 -0.90 115.31 116.26 3hxn h LEU 78 Ca 0.43 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 58.31 3hxn h LEU 78 Cb 0.91 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.57 3hxn h LEU 78 CO 1.07 0.00 0.00 0.44 -0.00 0.00 0.00 178.44 179.95 3hxn h ASP 79 N 0.00 0.00 -0.52 -0.43 3.45 -1.90 -2.39 116.42 114.63 3hxn h ASP 79 Ca 0.06 0.00 -0.25 0.00 0.43 0.00 0.00 57.03 57.26 3hxn h ASP 79 Cb 0.27 0.00 -0.18 0.00 -0.56 0.00 0.00 39.33 38.86 3hxn h ASP 79 CO -0.00 0.00 -0.57 -3.20 -1.57 0.00 0.00 179.24 173.90 3hxn n ASN 80 N -2.81 -2.62 0.15 6.45 5.15 -0.36 -4.87 115.26 116.35 3hxn n ASN 80 Ca 0.01 -3.12 0.00 0.00 -0.60 0.00 0.00 54.58 50.87 3hxn n ASN 80 Cb 0.29 1.47 0.27 0.00 -0.53 0.00 0.00 39.78 41.27 3hxn n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 3hxn h LEU 81 N 4.29 0.06 0.46 1.20 3.38 -1.67 -3.26 115.31 119.76 3hxn h LEU 81 Ca -0.06 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 3hxn h LEU 81 Cb 1.03 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.76 3hxn h LEU 81 CO 0.27 0.52 -0.24 0.11 0.09 0.00 0.00 178.44 179.19 3hxn h LYS 82 N 0.05 -0.63 -0.80 1.13 1.57 -1.89 -1.09 116.57 114.91 3hxn h LYS 82 Ca 0.00 0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.85 3hxn h LYS 82 Cb 0.83 0.14 -0.05 0.00 0.08 0.00 0.00 32.23 33.24 3hxn h LYS 82 CO 0.06 -0.42 0.51 0.78 -0.57 0.00 0.00 179.45 179.82 3hxn h GLY 83 N -0.65 1.16 0.84 3.86 0.00 -1.94 1.13 103.07 107.47 3hxn h GLY 83 Ca -0.06 -0.39 0.04 0.00 0.00 0.00 0.00 47.33 46.92 3hxn h GLY 83 CO 0.08 0.34 0.46 -0.84 0.00 0.00 0.00 176.54 176.59 3hxn h THR 84 N 1.01 1.09 -0.12 4.70 2.02 -1.56 -3.05 112.91 116.99 3hxn h THR 84 Ca 0.32 -0.31 0.00 0.00 0.77 0.00 0.00 66.41 67.19 3hxn h THR 84 Cb -0.00 0.11 0.00 0.00 -1.74 0.00 0.00 68.15 66.52 3hxn h THR 84 CO -0.11 0.16 0.00 0.49 0.37 0.00 0.00 175.52 176.44 3hxn n PHE 85 N -4.65 0.14 -0.10 3.16 0.99 -0.43 -4.65 117.46 111.92 3hxn n PHE 85 Ca 0.09 -0.08 -0.07 0.00 -0.00 0.00 0.00 57.45 57.38 3hxn n PHE 85 Cb 0.10 -0.00 -0.01 0.00 -1.00 0.00 0.00 39.48 38.57 3hxn n PHE 85 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3hxn h ALA 86 N 3.75 -0.12 -0.64 4.37 0.00 0.14 0.18 119.26 126.95 3hxn h ALA 86 Ca 0.00 0.10 0.03 0.00 0.00 0.00 0.00 54.91 55.04 3hxn h ALA 86 Cb 0.82 0.62 -0.04 0.00 0.00 0.00 0.00 17.79 19.19 3hxn h ALA 86 CO 0.00 -0.68 0.40 1.15 0.00 0.00 0.00 179.25 180.11 3hxn h THR 87 N -0.23 1.09 -0.54 0.00 2.02 -1.83 -1.80 112.91 111.62 3hxn h THR 87 Ca 0.17 -0.27 -0.07 0.00 0.77 0.00 0.00 66.41 67.01 3hxn h THR 87 Cb 0.51 0.24 -0.02 0.00 -1.74 0.00 0.00 68.15 67.13 3hxn h THR 87 CO -0.50 0.14 0.06 -0.07 0.37 0.00 0.00 175.52 175.53 3hxn h LEU 88 N 0.78 0.84 -0.48 2.58 3.38 -1.62 -2.19 115.31 118.61 3hxn h LEU 88 Ca 0.25 -0.19 0.04 0.00 0.09 0.00 0.00 57.88 58.07 3hxn h LEU 88 Cb 0.01 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.50 3hxn h LEU 88 CO -0.10 0.87 0.24 -1.28 0.09 0.00 0.00 178.44 178.26 3hxn h SER 89 N 0.83 0.35 0.04 -0.43 0.87 0.12 -0.45 113.55 114.88 3hxn h SER 89 Ca 0.17 0.03 -0.08 0.00 -1.23 0.00 0.00 61.79 60.67 3hxn h SER 89 Cb 0.41 -0.04 -0.01 0.00 -0.44 0.00 0.00 62.40 62.32 3hxn h SER 89 CO 0.01 0.24 -0.25 -0.08 -0.53 0.00 0.00 176.83 176.23 3hxn h GLU 90 N 0.47 0.35 0.35 2.24 4.81 -1.24 -2.38 114.58 119.19 3hxn h GLU 90 Ca 0.21 -0.12 -0.02 0.00 -0.13 0.00 0.00 59.36 59.30 3hxn h GLU 90 Cb 0.11 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.47 3hxn h GLU 90 CO -0.15 0.58 -0.17 1.25 -0.73 0.00 0.00 179.01 179.79 3hxn h LEU 91 N 0.31 -0.40 -1.23 1.64 5.85 -0.66 -0.65 115.31 120.18 3hxn h LEU 91 Ca 0.05 -0.15 0.16 0.00 0.84 0.00 0.00 57.88 58.78 3hxn h LEU 91 Cb 0.61 0.10 -0.08 0.00 0.37 0.00 0.00 40.66 41.66 3hxn h LEU 91 CO 0.04 0.02 0.60 0.45 -0.34 0.00 0.00 178.44 179.21 3hxn h HIS 92 N -0.93 0.87 0.03 1.25 3.86 -1.14 -0.05 115.15 119.03 3hxn h HIS 92 Ca -0.05 0.03 -0.00 0.00 -1.16 0.00 0.00 60.37 59.19 3hxn h HIS 92 Cb 0.53 -0.27 0.00 0.00 1.06 0.00 0.00 27.41 28.73 3hxn h HIS 92 CO 0.03 0.28 -0.01 0.00 0.86 0.00 0.00 177.93 179.08 3hxn h ASP 94 N -0.39 1.00 0.00 0.00 3.32 -1.07 -3.05 116.42 116.23 3hxn h ASP 94 Ca -0.00 -0.22 -0.24 0.00 0.02 0.00 0.00 57.03 56.59 3hxn h ASP 94 Cb 0.03 -0.26 -0.04 0.00 0.22 0.00 0.00 39.33 39.27 3hxn h ASP 94 CO 0.01 0.98 -1.90 0.29 -1.72 0.00 0.00 179.24 176.90 3hxn n LYS 95 N -4.23 1.55 0.01 3.56 4.76 -0.16 -4.70 118.16 118.95 3hxn n LYS 95 Ca 0.05 0.02 0.11 0.00 -2.87 0.00 0.00 58.31 55.61 3hxn n LYS 95 Cb 0.27 -1.33 0.02 0.00 -1.84 0.00 0.00 35.03 32.15 3hxn n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 3hxn n LEU 96 N -2.59 0.66 -4.30 -0.35 4.77 -0.42 -4.98 117.00 109.79 3hxn n LEU 96 Ca -0.23 -0.14 -0.37 0.00 -0.03 0.00 0.00 56.01 55.24 3hxn n LEU 96 Cb 0.89 -0.10 -0.04 0.00 -2.33 0.00 0.00 43.42 41.84 3hxn n LEU 96 CO 0.25 0.11 -0.08 1.41 -1.33 0.00 0.00 177.39 177.75 3hxn n HIS 97 N -1.76 -1.59 -3.22 -1.77 8.25 0.64 -4.92 115.22 110.85 3hxn n HIS 97 Ca 0.03 0.77 -0.40 0.00 -0.26 0.00 0.00 57.72 57.86 3hxn n HIS 97 Cb 0.39 -2.71 -0.07 0.00 1.12 0.00 0.00 29.99 28.72 3hxn n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3hxn s VAL 98 N -3.33 5.07 -0.19 1.59 1.01 -0.41 -5.00 120.40 119.14 3hxn s VAL 98 Ca 0.72 0.96 -0.28 0.00 0.00 0.00 0.00 61.98 63.38 3hxn s VAL 98 Cb -0.40 -3.85 -0.05 0.00 0.00 0.00 0.00 36.38 32.07 3hxn s VAL 98 CO 0.95 0.12 2.20 -0.62 0.00 0.00 0.00 175.10 177.75 3hxn s ASP 99 N 1.34 5.54 0.02 3.32 3.68 -1.26 -4.74 116.67 124.57 3hxn s ASP 99 Ca 0.23 1.97 0.01 0.00 2.13 0.00 0.00 52.55 56.89 3hxn s ASP 99 Cb -0.16 -2.51 0.05 0.00 -1.45 0.00 0.00 42.92 38.85 3hxn s ASP 99 CO 0.09 -1.88 0.82 -0.81 0.13 0.00 0.00 175.17 173.53 3hxn n PRO 100 N 8.65 0.01 0.24 4.34 -0.04 -1.26 -0.44 135.00 146.49 3hxn n PRO 100 Ca 0.29 0.31 0.09 0.00 -0.04 0.00 0.00 63.50 64.15 3hxn n PRO 100 Cb 0.45 -1.73 0.58 0.00 -0.04 0.00 0.00 33.50 32.75 3hxn n PRO 100 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 3hxn h GLU 101 N 0.00 0.00 0.00 0.54 4.57 -1.96 -0.28 114.58 117.44 3hxn h GLU 101 Ca 0.00 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3hxn h GLU 101 Cb 0.43 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.02 3hxn h GLU 101 CO 0.00 0.20 -0.01 -0.91 -1.18 0.00 0.00 179.01 177.11 3hxn h ASN 102 N 0.00 0.00 0.29 1.04 2.35 -1.12 -2.11 115.58 116.03 3hxn h ASN 102 Ca -0.00 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.61 3hxn h ASN 102 Cb 0.45 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.80 3hxn h ASN 102 CO 0.03 0.01 -0.54 -0.26 -1.65 0.00 0.00 177.43 175.02 3hxn h PHE 103 N 0.00 0.33 -0.25 1.19 0.04 -1.22 -2.30 116.94 114.73 3hxn h PHE 103 Ca -0.00 -0.11 -0.16 0.00 2.80 0.00 0.00 57.97 60.49 3hxn h PHE 103 Cb 0.44 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.53 3hxn h PHE 103 CO 0.00 0.74 -0.48 0.00 -0.60 0.00 0.00 178.31 177.97 3hxn h ARG 104 N 0.21 0.77 -0.41 1.51 3.08 -1.44 -2.35 114.38 115.74 3hxn h ARG 104 Ca 0.00 -0.49 -0.02 0.00 0.07 0.00 0.00 59.98 59.54 3hxn h ARG 104 Cb 1.01 0.06 -0.02 0.00 0.08 0.00 0.00 29.97 31.10 3hxn h ARG 104 CO 0.08 1.12 0.19 -0.07 -1.07 0.00 0.00 179.97 180.22 3hxn h LEU 105 N 0.51 0.55 -1.14 3.04 3.38 -1.41 -2.44 115.31 117.81 3hxn h LEU 105 Ca 0.01 -0.14 -0.08 0.00 0.09 0.00 0.00 57.88 57.76 3hxn h LEU 105 Cb 1.09 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.68 3hxn h LEU 105 CO 0.11 0.54 -0.32 0.25 0.09 0.00 0.00 178.44 179.10 3hxn h LEU 106 N 0.53 0.18 -0.21 1.67 5.85 -1.45 -1.20 115.31 120.67 3hxn h LEU 106 Ca 0.14 -0.06 -0.03 0.00 0.84 0.00 0.00 57.88 58.77 3hxn h LEU 106 Cb 0.14 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.11 3hxn h LEU 106 CO -0.02 0.51 0.01 1.23 -0.34 0.00 0.00 178.44 179.83 3hxn h GLY 107 N 1.07 0.40 1.92 3.75 0.00 -1.24 -1.96 103.07 107.02 3hxn h GLY 107 Ca 0.02 -0.29 -0.09 0.00 0.00 0.00 0.00 47.33 46.97 3hxn h GLY 107 CO 0.05 0.27 -0.41 3.43 0.00 0.00 0.00 176.54 179.88 3hxn h ASN 108 N 0.14 0.09 -0.09 0.19 2.35 -1.17 -1.89 115.58 115.19 3hxn h ASN 108 Ca 0.06 -0.03 -0.14 0.00 -0.55 0.00 0.00 56.30 55.64 3hxn h ASN 108 Cb 0.38 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 38.72 3hxn h ASN 108 CO 0.01 0.49 -0.40 0.58 -1.65 0.00 0.00 177.43 176.46 3hxn h VAL 109 N 0.07 1.30 -0.66 2.81 2.07 -1.24 -2.51 116.25 118.09 3hxn h VAL 109 Ca 0.00 -1.57 -0.01 0.00 0.82 0.00 0.00 66.70 65.94 3hxn h VAL 109 Cb 0.76 1.53 -0.03 0.00 -1.52 0.00 0.00 31.29 32.02 3hxn h VAL 109 CO 0.06 0.50 0.36 0.25 0.02 0.00 0.00 177.57 178.76 3hxn h LEU 110 N 0.51 0.83 -0.76 2.57 5.85 -0.57 -0.41 115.31 123.33 3hxn h LEU 110 Ca 0.04 -0.10 -0.01 0.00 0.84 0.00 0.00 57.88 58.65 3hxn h LEU 110 Cb 0.91 -0.21 -0.04 0.00 0.37 0.00 0.00 40.66 41.70 3hxn h LEU 110 CO 0.08 0.69 0.43 0.58 -0.34 0.00 0.00 178.44 179.88 3hxn h VAL 111 N 0.91 1.23 -0.80 1.05 2.07 -1.25 0.31 116.25 119.77 3hxn h VAL 111 Ca 0.23 -0.56 -0.04 0.00 0.82 0.00 0.00 66.70 67.16 3hxn h VAL 111 Cb 0.05 0.21 -0.04 0.00 -1.52 0.00 0.00 31.29 29.99 3hxn h VAL 111 CO -0.04 0.25 0.35 0.00 0.02 0.00 0.00 177.57 178.16 3hxn h VAL 113 N 1.14 1.27 -0.83 0.00 2.07 -0.22 -1.09 116.25 118.60 3hxn h VAL 113 Ca 0.27 -0.89 0.03 0.00 0.82 0.00 0.00 66.70 66.93 3hxn h VAL 113 Cb 0.17 1.63 -0.05 0.00 -1.52 0.00 0.00 31.29 31.52 3hxn h VAL 113 CO -0.03 0.26 0.55 -0.07 0.02 0.00 0.00 177.57 178.29 3hxn h LEU 114 N -0.07 0.90 -1.13 2.57 3.38 -0.22 0.38 115.31 121.12 3hxn h LEU 114 Ca 0.03 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 3hxn h LEU 114 Cb 0.40 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.92 3hxn h LEU 114 CO 0.01 0.63 0.14 0.00 0.09 0.00 0.00 178.44 179.31 3hxn h ALA 115 N 1.51 1.30 -0.05 1.53 0.00 -0.79 -0.89 119.26 121.87 3hxn h ALA 115 Ca 0.32 -0.18 -0.19 0.00 0.00 0.00 0.00 54.91 54.87 3hxn h ALA 115 Cb -0.01 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3hxn h ALA 115 CO -0.09 0.50 -0.76 1.25 0.00 0.00 0.00 179.25 180.15 3hxn h HIS 116 N 0.74 0.47 0.00 0.00 -0.00 -0.10 -0.90 115.15 115.36 3hxn h HIS 116 Ca 0.17 -0.22 -0.14 0.00 -0.00 0.00 0.00 60.37 60.18 3hxn h HIS 116 Cb 0.25 -0.07 -0.02 0.00 -0.00 0.00 0.00 27.41 27.57 3hxn h HIS 116 CO 0.01 0.98 -0.80 1.25 -0.00 0.00 0.00 177.93 179.38 3hxn h HIS 117 N 0.23 0.00 -0.00 5.26 6.17 -0.71 -3.37 115.15 122.72 3hxn h HIS 117 Ca -0.03 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.05 3hxn h HIS 117 Cb 1.34 0.00 0.00 0.00 2.52 0.00 0.00 27.41 31.27 3hxn h HIS 117 CO 0.04 0.61 -0.24 1.19 0.71 0.00 0.00 177.93 180.23 3hxn n PHE 118 N -3.17 0.00 -3.14 5.26 3.01 -0.36 -5.07 117.46 113.98 3hxn n PHE 118 Ca -0.01 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.45 3hxn n PHE 118 Cb 0.80 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.27 3hxn n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3hxn n GLY 119 N 0.94 2.49 0.36 1.37 0.00 -0.34 -1.89 105.19 108.13 3hxn n GLY 119 Ca 0.03 -0.32 0.17 0.00 0.00 0.00 0.00 46.02 45.90 3hxn n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3hxn h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.98 0.31 116.57 118.61 3hxn h LYS 120 Ca 0.00 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.61 3hxn h LYS 120 Cb 0.00 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 3hxn h LYS 120 CO 0.00 0.00 -0.18 1.49 -2.00 0.00 0.00 179.45 178.76 3hxn h GLU 121 N 0.00 0.00 -3.61 0.07 4.81 -1.76 -3.29 114.58 110.80 3hxn h GLU 121 Ca 0.10 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.60 3hxn h GLU 121 Cb 1.03 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 30.33 3hxn h GLU 121 CO -0.00 0.18 2.71 0.34 -0.73 0.00 0.00 179.01 181.51 3hxn n PHE 122 N -3.63 3.13 -0.98 0.92 7.35 0.10 -4.94 117.46 119.41 3hxn n PHE 122 Ca -0.01 -2.90 -0.30 0.00 -0.76 0.00 0.00 57.45 53.48 3hxn n PHE 122 Cb 0.31 -2.26 0.16 0.00 0.35 0.00 0.00 39.48 38.05 3hxn n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3hxn s THR 123 N 1.67 2.46 0.21 -2.13 -4.23 -1.24 -4.73 115.64 107.65 3hxn s THR 123 Ca 0.46 0.15 -0.10 0.00 -1.18 0.00 0.00 61.69 61.03 3hxn s THR 123 Cb 0.13 -2.46 0.14 0.00 1.34 0.00 0.00 72.50 71.64 3hxn s THR 123 CO -0.05 -0.20 1.78 -0.65 -0.54 0.00 0.00 174.62 174.97 3hxn h PRO 124 N -1.80 0.56 0.00 3.99 0.11 -1.92 -0.40 132.00 132.54 3hxn h PRO 124 Ca -0.50 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 65.55 3hxn h PRO 124 Cb 1.29 -0.13 -0.00 0.00 0.11 0.00 0.00 31.00 32.27 3hxn h PRO 124 CO 0.51 0.37 -0.10 -1.35 -0.21 0.00 0.00 178.00 177.22 3hxn h PRO 125 N 0.58 0.00 0.00 1.05 0.11 -1.98 -0.26 132.00 131.50 3hxn h PRO 125 Ca 0.29 0.00 -0.20 0.00 0.11 0.00 0.00 66.00 66.20 3hxn h PRO 125 Cb 0.25 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.33 3hxn h PRO 125 CO -0.22 0.10 -0.97 0.28 -0.21 0.00 0.00 178.00 176.99 3hxn h VAL 126 N 0.00 1.69 0.44 3.15 2.07 -1.64 -2.82 116.25 119.15 3hxn h VAL 126 Ca -0.00 -3.30 -0.02 0.00 0.82 0.00 0.00 66.70 64.19 3hxn h VAL 126 Cb 0.49 2.79 0.00 0.00 -1.52 0.00 0.00 31.29 33.05 3hxn h VAL 126 CO 0.01 0.94 -0.21 -0.61 0.02 0.00 0.00 177.57 177.72 3hxn h GLN 127 N 0.00 -0.57 -0.81 1.57 4.15 -0.10 -2.26 115.11 117.09 3hxn h GLN 127 Ca -0.01 0.04 0.20 0.00 0.77 0.00 0.00 58.65 59.65 3hxn h GLN 127 Cb 1.71 0.13 -0.13 0.00 0.21 0.00 0.00 27.48 29.40 3hxn h GLN 127 CO 0.13 -0.27 0.12 0.00 -1.93 0.00 0.00 178.83 176.88 3hxn h ALA 128 N -0.52 1.01 -0.57 3.38 0.00 -1.13 0.38 119.26 121.81 3hxn h ALA 128 Ca -0.06 0.23 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 3hxn h ALA 128 Cb 0.57 0.36 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 3hxn h ALA 128 CO 0.10 -0.43 0.21 0.00 0.00 0.00 0.00 179.25 179.13 3hxn h ALA 129 N 1.73 1.31 0.00 0.00 0.00 -1.47 -2.06 119.26 118.77 3hxn h ALA 129 Ca 0.47 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 55.23 3hxn h ALA 129 Cb 0.89 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.45 3hxn h ALA 129 CO -0.65 0.51 0.00 1.88 0.00 0.00 0.00 179.25 180.99 3hxn h TYR 130 N 0.81 0.00 -0.08 0.00 0.05 0.20 -2.89 116.97 115.06 3hxn h TYR 130 Ca 0.19 0.00 -0.22 0.00 0.05 0.00 0.00 58.73 58.75 3hxn h TYR 130 Cb 0.18 0.00 0.01 0.00 1.01 0.00 0.00 36.73 37.93 3hxn h TYR 130 CO 0.01 0.00 -0.82 1.96 -1.05 0.00 0.00 178.16 178.26 3hxn h GLN 131 N 0.00 0.70 -0.44 4.88 1.08 0.11 -2.70 115.11 118.73 3hxn h GLN 131 Ca 0.00 -0.64 -0.06 0.00 -1.45 0.00 0.00 58.65 56.49 3hxn h GLN 131 Cb 0.81 0.16 -0.02 0.00 -0.05 0.00 0.00 27.48 28.38 3hxn h GLN 131 CO 0.00 1.24 0.01 0.87 -0.95 0.00 0.00 178.83 180.00 3hxn h LYS 132 N 0.38 0.72 0.07 1.46 1.57 -1.43 -1.82 116.57 117.52 3hxn h LYS 132 Ca -0.08 -0.18 -0.00 0.00 -1.87 0.00 0.00 60.65 58.52 3hxn h LYS 132 Cb 1.47 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.69 3hxn h LYS 132 CO 0.17 0.73 -0.04 0.28 -0.57 0.00 0.00 179.45 180.02 3hxn h VAL 133 N 0.68 1.12 0.00 0.50 2.07 -1.51 -0.21 116.25 118.90 3hxn h VAL 133 Ca 0.14 -0.70 -0.06 0.00 0.82 0.00 0.00 66.70 66.89 3hxn h VAL 133 Cb 0.41 1.57 -0.01 0.00 -1.52 0.00 0.00 31.29 31.74 3hxn h VAL 133 CO 0.02 0.17 -0.30 -0.37 0.02 0.00 0.00 177.57 177.11 3hxn h VAL 134 N -0.42 0.84 -0.20 2.57 -1.51 -1.42 -0.64 116.25 115.47 3hxn h VAL 134 Ca -0.01 -1.22 -0.19 0.00 -1.23 0.00 0.00 66.70 64.05 3hxn h VAL 134 Cb 0.36 1.74 0.01 0.00 -2.13 0.00 0.00 31.29 31.27 3hxn h VAL 134 CO 0.02 0.30 -0.64 0.00 -1.23 0.00 0.00 177.57 176.02 3hxn h ALA 135 N 1.70 0.34 -0.53 5.19 0.00 -1.23 -2.24 119.26 122.49 3hxn h ALA 135 Ca -0.00 -0.55 -0.05 0.00 0.00 0.00 0.00 54.91 54.31 3hxn h ALA 135 Cb 0.72 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.45 3hxn h ALA 135 CO 0.04 0.62 0.13 0.78 0.00 0.00 0.00 179.25 180.82 3hxn h GLY 136 N 0.51 0.91 0.86 0.00 0.00 -0.47 -1.49 103.07 103.41 3hxn h GLY 136 Ca -0.02 -0.57 -0.01 0.00 0.00 0.00 0.00 47.33 46.73 3hxn h GLY 136 CO 0.14 0.53 -0.08 -2.08 0.00 0.00 0.00 176.54 175.05 3hxn h VAL 137 N 0.75 0.90 -0.15 4.60 2.07 -1.12 0.25 116.25 123.56 3hxn h VAL 137 Ca 0.17 -0.29 -0.01 0.00 0.82 0.00 0.00 66.70 67.39 3hxn h VAL 137 Cb 0.33 1.08 -0.01 0.00 -1.52 0.00 0.00 31.29 31.18 3hxn h VAL 137 CO 0.00 0.07 0.06 0.00 0.02 0.00 0.00 177.57 177.72 3hxn h ALA 138 N 0.46 1.83 -0.18 1.67 0.00 -1.39 -0.47 119.26 121.18 3hxn h ALA 138 Ca -0.02 -0.05 -0.16 0.00 0.00 0.00 0.00 54.91 54.68 3hxn h ALA 138 Cb 0.28 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.01 3hxn h ALA 138 CO 0.04 0.14 -0.50 -0.91 0.00 0.00 0.00 179.25 178.02 3hxn h ASN 139 N 0.20 0.75 0.45 0.00 4.21 -1.00 -2.41 115.58 117.78 3hxn h ASN 139 Ca 0.05 -0.58 -0.09 0.00 1.21 0.00 0.00 56.30 56.89 3hxn h ASN 139 Cb 0.05 -0.22 -0.01 0.00 -1.12 0.00 0.00 38.32 37.02 3hxn h ASN 139 CO -0.01 1.20 -0.41 0.00 -1.29 0.00 0.00 177.43 176.92 3hxn h ALA 140 N 0.57 1.27 0.00 -0.83 0.00 -0.11 -2.00 119.26 118.15 3hxn h ALA 140 Ca -0.01 -0.37 -0.08 0.00 0.00 0.00 0.00 54.91 54.44 3hxn h ALA 140 Cb 1.12 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 3hxn h ALA 140 CO 0.11 0.51 -0.40 -0.07 0.00 0.00 0.00 179.25 179.40 3hxn h LEU 141 N 0.00 0.00 0.00 0.00 3.38 -1.14 -3.10 115.31 114.45 3hxn h LEU 141 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3hxn h LEU 141 Cb 0.75 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.50 3hxn h LEU 141 CO 0.05 0.40 -0.34 0.00 0.09 0.00 0.00 178.44 178.64 3hxn n ALA 142 N -2.21 3.07 0.25 1.53 0.00 -0.91 -4.28 120.51 117.96 3hxn n ALA 142 Ca 0.02 -0.25 0.11 0.00 0.00 0.00 0.00 53.44 53.32 3hxn n ALA 142 Cb 0.67 -1.24 0.72 0.00 0.00 0.00 0.00 19.45 19.59 3hxn n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 3hxn h HIS 143 N 0.00 0.00 -0.63 0.00 6.17 -1.30 -2.10 115.15 117.29 3hxn h HIS 143 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 3hxn h HIS 143 Cb 0.54 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.47 3hxn h HIS 143 CO 0.00 0.00 0.00 1.63 0.71 0.00 0.00 177.93 180.27 3hxn n LYS 144 N -4.32 3.00 -1.49 5.26 4.76 -1.26 -4.99 118.16 119.11 3hxn n LYS 144 Ca -0.02 -2.62 -0.32 0.00 -2.87 0.00 0.00 58.31 52.49 3hxn n LYS 144 Cb 0.14 -1.60 0.07 0.00 -1.84 0.00 0.00 35.03 31.80 3hxn n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 3hxn s TYR 145 N -1.24 2.61 0.00 2.13 2.02 -0.79 -4.70 117.35 117.37 3hxn s TYR 145 Ca 0.45 1.55 0.00 0.00 -0.37 0.00 0.00 57.07 58.70 3hxn s TYR 145 Cb 0.25 -3.10 0.00 0.00 -0.40 0.00 0.00 41.96 38.71 3hxn s TYR 145 CO 0.28 -1.73 0.00 -2.39 -1.57 0.00 0.00 175.55 170.13