#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 3.22 -0.27 6.34 3.76 -1.26 -5.01 115.29 122.07 3hxn s HIS 2 Ca 0.00 -0.95 -0.13 0.00 -0.15 0.00 0.00 55.06 53.83 3hxn s HIS 2 Cb 0.00 -3.30 -0.04 0.00 1.11 0.00 0.00 32.58 30.34 3hxn s HIS 2 CO 0.00 -0.86 0.30 -0.51 -0.85 0.00 0.00 174.74 172.82 3hxn s LEU 3 N 1.74 4.04 0.60 0.89 1.43 -1.26 -5.07 118.68 121.05 3hxn s LEU 3 Ca 0.05 0.18 -0.20 0.00 -1.03 0.00 0.00 54.13 53.13 3hxn s LEU 3 Cb -0.25 -2.30 -0.03 0.00 0.03 0.00 0.00 46.19 43.64 3hxn s LEU 3 CO 0.07 -0.12 1.33 0.42 0.23 0.00 0.00 176.35 178.28 3hxn s THR 4 N 1.87 2.02 0.33 5.49 -4.23 -1.26 -4.65 115.64 115.21 3hxn s THR 4 Ca 0.12 0.01 0.11 0.00 -1.18 0.00 0.00 61.69 60.75 3hxn s THR 4 Cb -0.16 -3.01 0.33 0.00 1.34 0.00 0.00 72.50 71.01 3hxn s THR 4 CO 0.10 -0.00 1.65 1.55 -0.54 0.00 0.00 174.62 177.37 3hxn h PRO 5 N 0.95 0.24 0.00 3.99 0.13 -1.99 1.55 132.00 136.87 3hxn h PRO 5 Ca -0.51 -0.01 -0.05 0.00 -0.87 0.00 0.00 66.00 64.56 3hxn h PRO 5 Cb 1.32 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 32.39 3hxn h PRO 5 CO 0.55 0.16 -0.23 1.05 -0.23 0.00 0.00 178.00 179.30 3hxn h GLU 6 N 0.25 0.00 -0.07 0.86 9.09 -1.99 -0.02 114.58 122.70 3hxn h GLU 6 Ca 0.69 0.00 -0.20 0.00 0.05 0.00 0.00 59.36 59.90 3hxn h GLU 6 Cb 1.55 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 28.65 3hxn h GLU 6 CO -0.65 0.23 -0.79 0.93 0.05 0.00 0.00 179.01 178.78 3hxn h GLU 7 N 0.00 0.45 -0.25 1.06 5.08 0.18 -1.27 114.58 119.84 3hxn h GLU 7 Ca -0.00 -0.40 -0.00 0.00 -1.00 0.00 0.00 59.36 57.96 3hxn h GLU 7 Cb 0.61 0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.94 3hxn h GLU 7 CO 0.03 1.04 0.15 -0.22 -1.00 0.00 0.00 179.01 179.01 3hxn h LYS 8 N 0.30 0.34 0.32 2.33 3.64 -0.41 -0.68 116.57 122.42 3hxn h LYS 8 Ca -0.05 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.30 3hxn h LYS 8 Cb 1.39 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 33.12 3hxn h LYS 8 CO 0.14 0.28 -0.29 0.77 -2.27 0.00 0.00 179.45 178.07 3hxn h SER 9 N 0.31 -0.78 -0.71 4.20 0.02 -0.95 -1.98 113.55 113.66 3hxn h SER 9 Ca 0.09 0.07 0.10 0.00 -0.84 0.00 0.00 61.79 61.21 3hxn h SER 9 Cb 0.03 0.26 -0.08 0.00 0.14 0.00 0.00 62.40 62.75 3hxn h SER 9 CO -0.02 -0.43 0.33 0.00 -1.14 0.00 0.00 176.83 175.58 3hxn h ALA 10 N -0.07 0.98 0.22 3.77 0.00 -1.01 0.19 119.26 123.35 3hxn h ALA 10 Ca -0.02 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3hxn h ALA 10 Cb 0.57 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.36 3hxn h ALA 10 CO -0.04 -0.10 -0.11 0.28 0.00 0.00 0.00 179.25 179.28 3hxn h VAL 11 N 0.55 0.82 -0.39 0.00 2.07 -0.93 -1.66 116.25 116.71 3hxn h VAL 11 Ca 0.36 -0.24 -0.06 0.00 0.82 0.00 0.00 66.70 67.57 3hxn h VAL 11 Cb 0.43 0.97 -0.02 0.00 -1.52 0.00 0.00 31.29 31.15 3hxn h VAL 11 CO -0.30 0.05 -0.02 0.74 0.02 0.00 0.00 177.57 178.06 3hxn h THR 12 N -0.42 1.22 -0.28 2.57 2.02 -0.90 -2.11 112.91 115.02 3hxn h THR 12 Ca -0.03 -0.93 -0.13 0.00 0.77 0.00 0.00 66.41 66.09 3hxn h THR 12 Cb 0.32 0.95 -0.00 0.00 -1.74 0.00 0.00 68.15 67.68 3hxn h THR 12 CO 0.05 0.32 -0.33 0.00 0.37 0.00 0.00 175.52 175.93 3hxn h ALA 13 N 1.38 0.42 -0.05 6.16 0.00 -0.58 -2.16 119.26 124.42 3hxn h ALA 13 Ca 0.12 -0.42 -0.12 0.00 0.00 0.00 0.00 54.91 54.49 3hxn h ALA 13 Cb 0.42 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 3hxn h ALA 13 CO 0.02 0.47 -0.53 1.25 0.00 0.00 0.00 179.25 180.45 3hxn h LEU 14 N 0.46 0.15 -0.38 0.00 5.85 -1.23 -3.25 115.31 116.91 3hxn h LEU 14 Ca 0.04 -0.08 -0.17 0.00 0.84 0.00 0.00 57.88 58.51 3hxn h LEU 14 Cb 0.91 -0.04 -0.02 0.00 0.37 0.00 0.00 40.66 41.87 3hxn h LEU 14 CO 0.08 0.65 -0.81 -0.25 -0.34 0.00 0.00 178.44 177.77 3hxn h TRP 15 N 0.11 0.02 0.00 1.25 2.91 -1.32 -3.25 115.95 115.67 3hxn h TRP 15 Ca 0.00 -0.01 -0.00 0.00 1.13 0.00 0.00 58.89 60.01 3hxn h TRP 15 Cb 0.97 -0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 29.62 3hxn h TRP 15 CO 0.01 0.82 -0.01 0.78 -1.03 0.00 0.00 178.44 179.00 3hxn h GLY 16 N 2.37 0.00 -2.87 2.65 0.00 -1.42 -2.07 103.07 101.73 3hxn h GLY 16 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 47.33 46.97 3hxn h GLY 16 CO 0.11 0.00 0.09 0.58 0.00 0.00 0.00 176.54 177.32 3hxn n LYS 17 N -3.31 2.22 -4.26 4.80 2.85 -1.23 -4.99 118.16 114.24 3hxn n LYS 17 Ca -0.02 -3.29 -0.35 0.00 -1.05 0.00 0.00 58.31 53.60 3hxn n LYS 17 Cb 0.12 -2.00 -0.10 0.00 -0.65 0.00 0.00 35.03 32.40 3hxn n LYS 17 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 3hxn s VAL 18 N -3.62 4.44 -0.71 0.58 1.01 -0.78 -5.04 120.40 116.28 3hxn s VAL 18 Ca 0.50 -0.18 -0.23 0.00 0.00 0.00 0.00 61.98 62.07 3hxn s VAL 18 Cb 0.44 -2.91 0.07 0.00 0.00 0.00 0.00 36.38 33.97 3hxn s VAL 18 CO 0.02 0.56 1.05 0.21 0.00 0.00 0.00 175.10 176.94 3hxn s ASN 19 N -0.40 6.22 0.47 3.32 3.84 -1.26 -4.92 114.94 122.21 3hxn s ASN 19 Ca 0.08 -1.01 0.12 0.00 0.21 0.00 0.00 52.86 52.25 3hxn s ASN 19 Cb -0.12 -2.45 1.06 0.00 -0.55 0.00 0.00 41.25 39.20 3hxn s ASN 19 CO 0.02 -1.48 2.10 0.58 -2.79 0.00 0.00 177.10 175.53 3hxn h VAL 20 N 6.00 1.05 0.01 -5.21 2.07 -1.96 -0.44 116.25 117.79 3hxn h VAL 20 Ca -0.23 -0.11 -0.20 0.00 0.82 0.00 0.00 66.70 66.98 3hxn h VAL 20 Cb 1.06 0.78 -0.02 0.00 -1.52 0.00 0.00 31.29 31.59 3hxn h VAL 20 CO 1.20 0.05 -0.91 0.44 0.02 0.00 0.00 177.57 178.37 3hxn h ASP 21 N 0.26 0.17 0.35 0.57 5.19 -1.91 -2.56 116.42 118.49 3hxn h ASP 21 Ca 0.07 -0.15 -0.27 0.00 -0.62 0.00 0.00 57.03 56.07 3hxn h ASP 21 Cb -0.02 -0.05 0.01 0.00 0.18 0.00 0.00 39.33 39.45 3hxn h ASP 21 CO -0.01 0.99 -1.15 -0.08 -3.12 0.00 0.00 179.24 175.87 3hxn h GLU 22 N 0.06 0.45 0.07 3.56 4.81 -1.84 -3.17 114.58 118.52 3hxn h GLU 22 Ca -0.04 -0.60 -0.26 0.00 -0.13 0.00 0.00 59.36 58.33 3hxn h GLU 22 Cb 1.57 0.20 0.01 0.00 0.63 0.00 0.00 28.75 31.16 3hxn h GLU 22 CO 0.13 1.24 -1.11 0.28 -0.73 0.00 0.00 179.01 178.82 3hxn h VAL 23 N 0.20 1.36 0.09 0.32 2.07 -1.17 -2.94 116.25 116.19 3hxn h VAL 23 Ca -0.14 -2.54 -0.00 0.00 0.82 0.00 0.00 66.70 64.84 3hxn h VAL 23 Cb 1.82 2.60 0.00 0.00 -1.52 0.00 0.00 31.29 34.20 3hxn h VAL 23 CO 0.20 0.76 -0.04 1.23 0.02 0.00 0.00 177.57 179.74 3hxn h GLY 24 N 0.89 -0.12 1.02 2.17 0.00 -1.56 -0.31 103.07 105.16 3hxn h GLY 24 Ca -0.13 0.05 -0.01 0.00 0.00 0.00 0.00 47.33 47.23 3hxn h GLY 24 CO 0.20 -0.04 0.47 -1.33 0.00 0.00 0.00 176.54 175.84 3hxn h GLY 25 N -0.19 1.24 0.99 4.60 0.00 -1.65 -0.89 103.07 107.17 3hxn h GLY 25 Ca -0.01 -0.55 -0.03 0.00 0.00 0.00 0.00 47.33 46.74 3hxn h GLY 25 CO 0.02 0.53 0.22 -2.09 0.00 0.00 0.00 176.54 175.22 3hxn h GLU 26 N 1.16 0.84 -0.06 4.80 4.57 -1.41 0.33 114.58 124.81 3hxn h GLU 26 Ca 0.30 -0.15 -0.04 0.00 -1.18 0.00 0.00 59.36 58.28 3hxn h GLU 26 Cb 0.01 -0.14 0.00 0.00 -0.16 0.00 0.00 28.75 28.46 3hxn h GLU 26 CO -0.05 0.73 -0.12 0.00 -1.18 0.00 0.00 179.01 178.39 3hxn h ALA 27 N 1.07 0.09 -0.47 2.92 0.00 -0.68 -0.83 119.26 121.36 3hxn h ALA 27 Ca 0.19 -0.34 -0.08 0.00 0.00 0.00 0.00 54.91 54.69 3hxn h ALA 27 Cb 0.20 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 3hxn h ALA 27 CO -0.01 -0.03 -0.01 1.25 0.00 0.00 0.00 179.25 180.44 3hxn h LEU 28 N -0.32 0.76 0.46 0.00 5.85 -1.15 -1.44 115.31 119.47 3hxn h LEU 28 Ca 0.00 -0.19 -0.02 0.00 0.84 0.00 0.00 57.88 58.51 3hxn h LEU 28 Cb 0.70 -0.20 0.00 0.00 0.37 0.00 0.00 40.66 41.54 3hxn h LEU 28 CO 0.03 0.83 -0.23 1.23 -0.34 0.00 0.00 178.44 179.96 3hxn h GLY 29 N 0.97 -0.65 2.00 3.75 0.00 -0.31 -1.92 103.07 106.91 3hxn h GLY 29 Ca 0.14 0.24 -0.02 0.00 0.00 0.00 0.00 47.33 47.69 3hxn h GLY 29 CO 0.02 -0.24 -0.11 3.21 0.00 0.00 0.00 176.54 179.42 3hxn h ARG 30 N -0.63 0.00 -0.33 4.80 3.08 -0.90 -1.53 114.38 118.88 3hxn h ARG 30 Ca -0.06 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.92 3hxn h ARG 30 Cb 0.48 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.52 3hxn h ARG 30 CO 0.10 0.11 -0.05 1.25 -1.07 0.00 0.00 179.97 180.31 3hxn h LEU 31 N 0.00 0.62 -1.05 3.04 5.85 -0.93 0.22 115.31 123.06 3hxn h LEU 31 Ca -0.00 -0.35 0.02 0.00 0.84 0.00 0.00 57.88 58.39 3hxn h LEU 31 Cb 0.22 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.03 3hxn h LEU 31 CO 0.01 0.82 0.64 -0.07 -0.34 0.00 0.00 178.44 179.51 3hxn h LEU 32 N 0.41 1.10 0.01 2.25 4.07 -0.51 -2.17 115.31 120.47 3hxn h LEU 32 Ca 0.09 -0.02 -0.00 0.00 0.08 0.00 0.00 57.88 58.02 3hxn h LEU 32 Cb 0.53 -0.27 0.00 0.00 1.08 0.00 0.00 40.66 42.00 3hxn h LEU 32 CO 0.03 0.79 -0.01 0.58 -1.08 0.00 0.00 178.44 178.75 3hxn h VAL 33 N 1.30 1.56 -0.55 1.22 2.07 -1.20 -2.82 116.25 117.82 3hxn h VAL 33 Ca 0.37 -1.89 -0.10 0.00 0.82 0.00 0.00 66.70 65.90 3hxn h VAL 33 Cb -0.11 2.81 -0.02 0.00 -1.52 0.00 0.00 31.29 32.45 3hxn h VAL 33 CO -0.09 0.48 -0.06 0.58 0.02 0.00 0.00 177.57 178.50 3hxn h VAL 34 N -0.85 1.27 -2.16 2.57 2.07 -0.97 -3.33 116.25 114.85 3hxn h VAL 34 Ca -0.00 -1.20 -0.58 0.00 0.82 0.00 0.00 66.70 65.74 3hxn h VAL 34 Cb 0.79 0.93 -0.41 0.00 -1.52 0.00 0.00 31.29 31.08 3hxn h VAL 34 CO 0.00 0.43 -0.74 -1.22 0.02 0.00 0.00 177.57 176.06 3hxn n TYR 35 N -4.20 2.74 0.11 1.57 4.01 -0.82 -4.96 117.16 115.62 3hxn n TYR 35 Ca 0.02 -4.00 0.17 0.00 -0.16 0.00 0.00 57.90 53.93 3hxn n TYR 35 Cb 0.37 -0.50 0.48 0.00 -0.31 0.00 0.00 39.34 39.38 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 3.87 0.00 0.00 -0.72 0.13 -1.62 0.16 132.00 133.82 3hxn h PRO 36 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 3hxn h PRO 36 Cb 0.69 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.82 3hxn h PRO 36 CO 0.74 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.62 3hxn h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.90 -0.20 115.95 115.49 3hxn h TRP 37 Ca 0.20 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.18 3hxn h TRP 37 Cb 1.79 0.00 0.00 0.00 0.08 0.00 0.00 29.16 31.03 3hxn h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 3hxn n THR 38 N -2.66 0.81 0.27 0.12 -2.24 0.56 -2.18 114.28 108.96 3hxn n THR 38 Ca 0.00 0.21 0.10 0.00 -2.27 0.00 0.00 64.05 62.09 3hxn n THR 38 Cb 0.19 -1.15 0.47 0.00 -2.10 0.00 0.00 70.33 67.73 3hxn n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3hxn n GLN 39 N -2.28 0.14 0.29 -0.78 6.02 -0.09 -2.67 117.38 118.01 3hxn n GLN 39 Ca 0.02 0.50 0.18 0.00 -0.01 0.00 0.00 57.00 57.69 3hxn n GLN 39 Cb 0.24 -1.84 0.97 0.00 1.02 0.00 0.00 30.24 30.63 3hxn n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 3hxn h ARG 40 N 0.00 0.00 -0.02 -1.09 0.11 -1.64 -0.27 114.38 111.48 3hxn h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3hxn h ARG 40 Cb 0.17 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.25 3hxn h ARG 40 CO 0.00 0.00 -0.04 1.19 0.10 0.00 0.00 179.97 181.22 3hxn n PHE 41 N -3.55 0.00 -1.94 4.08 3.01 -1.09 -4.44 117.46 113.53 3hxn n PHE 41 Ca -0.02 0.00 0.05 0.00 1.01 0.00 0.00 57.45 58.49 3hxn n PHE 41 Cb 0.17 -0.01 0.14 0.00 -0.01 0.00 0.00 39.48 39.77 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 0.34 0.08 0.75 1.38 3.01 -0.11 -4.82 117.46 118.09 3hxn n PHE 42 Ca 0.17 -1.18 0.00 0.00 1.01 0.00 0.00 57.45 57.45 3hxn n PHE 42 Cb 0.41 -0.22 0.00 0.00 -0.01 0.00 0.00 39.48 39.66 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 -0.54 0.51 0.00 -1.08 1.02 -1.24 -0.63 120.64 118.69 3hxn n GLU 43 Ca 0.15 0.00 0.07 0.00 -0.02 0.00 0.00 57.16 57.36 3hxn n GLU 43 Cb 0.86 -1.14 -0.05 0.00 -0.02 0.00 0.00 31.44 31.09 3hxn n GLU 43 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3hxn n SER 44 N -0.10 0.94 0.18 1.62 2.88 -1.26 -4.49 113.62 113.38 3hxn n SER 44 Ca 0.00 -0.97 0.11 0.00 -1.33 0.00 0.00 58.87 56.68 3hxn n SER 44 Cb 0.07 0.82 0.10 0.00 -0.75 0.00 0.00 64.21 64.45 3hxn n SER 44 CO 0.00 0.00 0.00 -0.26 -1.23 0.00 0.00 175.04 173.55 3hxn h PHE 45 N 0.55 0.00 0.00 0.66 0.05 -1.27 -3.50 116.94 113.43 3hxn h PHE 45 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 3hxn h PHE 45 Cb 0.38 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.33 3hxn h PHE 45 CO 0.00 0.05 0.00 0.41 -0.18 0.00 0.00 178.31 178.59 3hxn n GLY 46 N 1.14 0.61 3.67 -1.45 0.00 -1.26 -4.64 105.19 103.25 3hxn n GLY 46 Ca 0.02 -1.51 -0.43 0.00 0.00 0.00 0.00 46.02 44.11 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 6.94 0.00 1.61 3.68 -1.26 -4.83 116.67 118.80 3hxn s ASP 47 Ca 0.00 1.78 0.06 0.00 2.13 0.00 0.00 52.55 56.52 3hxn s ASP 47 Cb 0.00 -2.54 0.10 0.00 -1.45 0.00 0.00 42.92 39.03 3hxn s ASP 47 CO 0.00 -0.74 0.95 0.18 0.13 0.00 0.00 175.17 175.69 3hxn n LEU 48 N 6.34 0.15 0.15 -1.34 4.77 -1.26 -4.22 117.00 121.58 3hxn n LEU 48 Ca 0.14 -1.32 0.13 0.00 -0.03 0.00 0.00 56.01 54.93 3hxn n LEU 48 Cb 0.45 0.00 0.46 0.00 -2.33 0.00 0.00 43.42 42.00 3hxn n LEU 48 CO 0.56 0.55 0.88 0.77 -1.33 0.00 0.00 177.39 178.82 3hxn h SER 49 N 0.23 0.00 -5.12 -1.43 4.64 -1.91 -3.44 113.55 106.52 3hxn h SER 49 Ca -0.10 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.09 3hxn h SER 49 Cb 1.44 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 63.36 3hxn h SER 49 CO -0.00 0.00 -0.61 0.42 -0.87 0.00 0.00 176.83 175.77 3hxn s THR 50 N -3.28 0.16 0.30 2.95 -4.23 -1.26 -4.99 115.64 105.28 3hxn s THR 50 Ca 0.06 -1.29 0.06 0.00 -1.18 0.00 0.00 61.69 59.34 3hxn s THR 50 Cb 0.10 -0.98 0.30 0.00 1.34 0.00 0.00 72.50 73.26 3hxn s THR 50 CO 0.51 -0.71 1.69 -0.65 -0.54 0.00 0.00 174.62 174.92 3hxn h PRO 51 N 3.67 0.38 -0.28 3.99 0.11 -1.97 0.79 132.00 138.69 3hxn h PRO 51 Ca -0.33 -0.02 -0.15 0.00 0.11 0.00 0.00 66.00 65.61 3hxn h PRO 51 Cb 1.18 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 3hxn h PRO 51 CO 0.54 0.25 -0.42 -0.44 -0.21 0.00 0.00 178.00 177.72 3hxn h ASP 52 N 0.39 0.74 -0.84 -2.05 3.32 -1.98 -1.70 116.42 114.30 3hxn h ASP 52 Ca 0.59 -0.34 0.02 0.00 0.02 0.00 0.00 57.03 57.32 3hxn h ASP 52 Cb 1.16 -0.21 -0.05 0.00 0.22 0.00 0.00 39.33 40.46 3hxn h ASP 52 CO -0.55 1.06 0.55 0.00 -1.72 0.00 0.00 179.24 178.59 3hxn h ALA 53 N 0.97 1.09 0.41 3.45 0.00 0.17 -1.59 119.26 123.76 3hxn h ALA 53 Ca 0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 3hxn h ALA 53 Cb 0.96 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 18.43 3hxn h ALA 53 CO 0.09 0.43 -0.20 0.28 0.00 0.00 0.00 179.25 179.85 3hxn h VAL 54 N 1.10 0.00 -0.24 0.00 2.07 -0.76 -1.25 116.25 117.17 3hxn h VAL 54 Ca 0.32 -0.36 0.07 0.00 0.82 0.00 0.00 66.70 67.55 3hxn h VAL 54 Cb -0.06 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 29.70 3hxn h VAL 54 CO -0.09 0.00 0.24 0.24 0.02 0.00 0.00 177.57 177.98 3hxn h MET 55 N -0.92 0.00 0.00 1.57 2.07 -1.33 0.94 114.93 117.27 3hxn h MET 55 Ca -0.06 0.00 -0.27 0.00 -2.07 0.00 0.00 59.70 57.31 3hxn h MET 55 Cb 0.43 0.00 -0.05 0.00 -1.87 0.00 0.00 31.60 30.11 3hxn h MET 55 CO 0.09 0.00 -1.71 0.41 1.07 0.00 0.00 176.91 176.78 3hxn n GLY 56 N -1.45 -1.04 3.41 8.32 0.00 -0.60 -4.91 105.19 108.91 3hxn n GLY 56 Ca 0.03 -0.09 -0.50 0.00 0.00 0.00 0.00 46.02 45.47 3hxn n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3hxn n ASN 57 N -2.97 1.22 -0.08 1.61 2.85 0.32 -4.84 115.26 113.37 3hxn n ASN 57 Ca -0.17 0.34 0.22 0.00 -0.11 0.00 0.00 54.58 54.86 3hxn n ASN 57 Cb 1.01 -1.09 0.67 0.00 1.24 0.00 0.00 39.78 41.61 3hxn n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 3hxn h PRO 58 N 11.95 0.07 0.03 1.20 0.13 -1.89 0.52 132.00 144.02 3hxn h PRO 58 Ca -0.15 -0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.97 3hxn h PRO 58 Cb 1.34 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.46 3hxn h PRO 58 CO 1.16 0.05 -0.01 0.87 -0.23 0.00 0.00 178.00 179.83 3hxn h LYS 59 N 0.07 -0.03 -0.63 0.86 6.56 -1.88 -1.20 116.57 120.31 3hxn h LYS 59 Ca 0.32 0.00 0.08 0.00 -1.06 0.00 0.00 60.65 59.99 3hxn h LYS 59 Cb 1.18 0.01 -0.04 0.00 -0.57 0.00 0.00 32.23 32.81 3hxn h LYS 59 CO -0.03 0.48 0.42 0.28 -2.06 0.00 0.00 179.45 178.54 3hxn h VAL 60 N -0.56 0.97 0.00 0.50 2.07 -1.39 0.21 116.25 118.04 3hxn h VAL 60 Ca -0.00 -0.19 -0.00 0.00 0.82 0.00 0.00 66.70 67.32 3hxn h VAL 60 Cb 0.53 0.35 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 3hxn h VAL 60 CO 0.01 0.10 -0.00 0.11 0.02 0.00 0.00 177.57 177.81 3hxn h LYS 61 N 0.57 -0.00 -0.53 1.57 1.57 -0.93 -2.60 116.57 116.21 3hxn h LYS 61 Ca 0.28 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.05 3hxn h LYS 61 Cb 0.37 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.65 3hxn h LYS 61 CO -0.09 0.48 0.30 0.00 -0.57 0.00 0.00 179.45 179.57 3hxn h ALA 62 N 0.52 0.68 -0.59 3.86 0.00 -0.29 -2.99 119.26 120.45 3hxn h ALA 62 Ca -0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 54.91 54.75 3hxn h ALA 62 Cb 0.48 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 3hxn h ALA 62 CO 0.00 0.20 0.11 1.25 0.00 0.00 0.00 179.25 180.81 3hxn h HIS 63 N 0.72 1.04 -0.29 0.00 -0.00 -0.69 -2.72 115.15 113.20 3hxn h HIS 63 Ca 0.19 -0.14 0.02 0.00 -0.00 0.00 0.00 60.37 60.44 3hxn h HIS 63 Cb 0.04 -0.29 -0.01 0.00 -0.00 0.00 0.00 27.41 27.15 3hxn h HIS 63 CO -0.02 0.89 0.19 0.78 -0.00 0.00 0.00 177.93 179.78 3hxn h GLY 64 N 0.88 0.34 1.86 5.26 0.00 -1.38 0.26 103.07 110.28 3hxn h GLY 64 Ca 0.18 -0.12 -0.05 0.00 0.00 0.00 0.00 47.33 47.35 3hxn h GLY 64 CO 0.01 0.11 -0.14 1.70 0.00 0.00 0.00 176.54 178.22 3hxn h LYS 65 N 0.31 0.18 -0.02 4.80 3.64 -1.34 -2.34 116.57 121.80 3hxn h LYS 65 Ca 0.12 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.45 3hxn h LYS 65 Cb 0.09 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 31.88 3hxn h LYS 65 CO -0.02 0.33 -0.02 0.87 -2.27 0.00 0.00 179.45 178.33 3hxn h LYS 66 N 0.17 0.05 -0.08 1.90 1.57 -0.44 -2.45 116.57 117.29 3hxn h LYS 66 Ca 0.04 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.82 3hxn h LYS 66 Cb 0.36 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.63 3hxn h LYS 66 CO 0.02 0.55 -0.13 0.28 -0.57 0.00 0.00 179.45 179.60 3hxn h VAL 67 N -0.45 0.66 -0.08 0.50 2.07 -1.23 -2.09 116.25 115.62 3hxn h VAL 67 Ca 0.00 0.00 -0.11 0.00 0.82 0.00 0.00 66.70 67.41 3hxn h VAL 67 Cb 0.54 0.66 -0.01 0.00 -1.52 0.00 0.00 31.29 30.96 3hxn h VAL 67 CO 0.01 0.00 -0.46 -0.07 0.02 0.00 0.00 177.57 177.07 3hxn h LEU 68 N -0.18 0.20 -0.55 2.57 -0.00 -1.55 -1.07 115.31 114.75 3hxn h LEU 68 Ca 0.07 -0.09 -0.09 0.00 -0.00 0.00 0.00 57.88 57.77 3hxn h LEU 68 Cb 0.28 -0.06 -0.02 0.00 -0.00 0.00 0.00 40.66 40.86 3hxn h LEU 68 CO -0.19 0.64 0.00 1.23 -0.00 0.00 0.00 178.44 180.12 3hxn h GLY 69 N 1.31 1.04 1.13 0.83 0.00 -1.27 0.15 103.07 106.26 3hxn h GLY 69 Ca 0.01 -0.77 -0.06 0.00 0.00 0.00 0.00 47.33 46.51 3hxn h GLY 69 CO 0.07 0.71 0.18 0.00 0.00 0.00 0.00 176.54 177.50 3hxn h ALA 70 N 0.96 1.02 -0.61 3.60 0.00 -1.21 -2.61 119.26 120.41 3hxn h ALA 70 Ca 0.16 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 3hxn h ALA 70 Cb 0.54 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 3hxn h ALA 70 CO 0.03 0.64 0.36 0.35 0.00 0.00 0.00 179.25 180.63 3hxn h PHE 71 N 1.03 0.81 -0.70 0.00 3.57 -0.67 -1.47 116.94 119.51 3hxn h PHE 71 Ca 0.22 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.75 3hxn h PHE 71 Cb 0.34 -0.26 -0.04 0.00 2.79 0.00 0.00 35.95 38.77 3hxn h PHE 71 CO 0.03 0.56 0.46 0.77 -2.23 0.00 0.00 178.31 177.89 3hxn h SER 72 N 0.82 0.72 -0.46 0.41 0.02 -0.36 -1.61 113.55 113.09 3hxn h SER 72 Ca 0.22 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.16 3hxn h SER 72 Cb -0.01 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.34 3hxn h SER 72 CO -0.04 0.49 0.30 0.44 -1.14 0.00 0.00 176.83 176.88 3hxn h ASP 73 N 0.83 0.55 -0.31 3.07 5.19 -0.93 -1.30 116.42 123.52 3hxn h ASP 73 Ca 0.28 -0.02 -0.17 0.00 -0.62 0.00 0.00 57.03 56.50 3hxn h ASP 73 Cb 0.08 -0.14 -0.00 0.00 0.18 0.00 0.00 39.33 39.45 3hxn h ASP 73 CO -0.08 0.41 -0.46 1.23 -3.12 0.00 0.00 179.24 177.22 3hxn h GLY 74 N 0.66 0.93 2.00 2.75 0.00 -1.07 -3.07 103.07 105.28 3hxn h GLY 74 Ca 0.17 -1.04 0.00 0.00 0.00 0.00 0.00 47.33 46.46 3hxn h GLY 74 CO -0.03 0.93 0.00 1.41 0.00 0.00 0.00 176.54 178.85 3hxn h LEU 75 N 0.64 0.00 -1.15 3.11 3.38 -0.79 0.37 115.31 120.87 3hxn h LEU 75 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 3hxn h LEU 75 Cb 1.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.81 3hxn h LEU 75 CO 0.11 0.00 -0.08 0.00 0.09 0.00 0.00 178.44 178.56 3hxn n ALA 76 N -1.92 2.70 -2.69 1.53 0.00 -1.04 -4.21 120.51 114.87 3hxn n ALA 76 Ca -0.01 -0.52 -0.10 0.00 0.00 0.00 0.00 53.44 52.80 3hxn n ALA 76 Cb 0.10 -1.04 0.02 0.00 0.00 0.00 0.00 19.45 18.54 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 0.34 1.18 0.21 0.00 8.25 0.13 -4.92 115.22 120.41 3hxn n HIS 77 Ca 0.16 -2.87 0.18 0.00 -0.26 0.00 0.00 57.72 54.93 3hxn n HIS 77 Cb 0.43 -0.37 0.82 0.00 1.12 0.00 0.00 29.99 31.99 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 2.98 0.00 -0.56 2.41 4.07 -1.65 -0.18 115.31 122.39 3hxn h LEU 78 Ca -0.07 0.00 -0.12 0.00 0.08 0.00 0.00 57.88 57.77 3hxn h LEU 78 Cb 1.15 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.88 3hxn h LEU 78 CO 0.51 0.00 -0.56 0.44 -1.08 0.00 0.00 178.44 177.76 3hxn h ASP 79 N 0.00 0.00 -2.00 -0.43 3.45 -1.91 -3.39 116.42 112.14 3hxn h ASP 79 Ca 0.10 0.00 -0.49 0.00 0.43 0.00 0.00 57.03 57.07 3hxn h ASP 79 Cb 0.72 0.00 -0.33 0.00 -0.56 0.00 0.00 39.33 39.17 3hxn h ASP 79 CO -0.00 0.56 -0.88 -3.20 -1.57 0.00 0.00 179.24 174.15 3hxn n ASN 80 N -3.50 -1.13 0.10 6.45 5.15 -0.08 -4.95 115.26 117.29 3hxn n ASN 80 Ca 0.00 -2.53 -0.14 0.00 -0.60 0.00 0.00 54.58 51.31 3hxn n ASN 80 Cb 0.65 -0.02 -0.13 0.00 -0.53 0.00 0.00 39.78 39.75 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 5.35 0.35 -0.29 1.20 3.38 -1.75 -2.89 115.31 120.67 3hxn h LEU 81 Ca 0.20 -0.37 -0.04 0.00 0.09 0.00 0.00 57.88 57.77 3hxn h LEU 81 Cb 0.95 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.58 3hxn h LEU 81 CO 0.30 1.28 0.03 0.11 0.09 0.00 0.00 178.44 180.25 3hxn h LYS 82 N 0.07 0.49 -0.26 1.13 1.57 -1.88 -2.41 116.57 115.27 3hxn h LYS 82 Ca -0.11 -0.14 -0.13 0.00 -1.87 0.00 0.00 60.65 58.40 3hxn h LYS 82 Cb 1.91 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 34.16 3hxn h LYS 82 CO 0.19 0.62 -0.37 0.78 -0.57 0.00 0.00 179.45 180.09 3hxn h GLY 83 N 0.30 0.63 1.00 3.86 0.00 -1.93 -1.81 103.07 105.11 3hxn h GLY 83 Ca 0.09 -0.61 0.00 0.00 0.00 0.00 0.00 47.33 46.81 3hxn h GLY 83 CO 0.01 0.55 0.14 -0.84 0.00 0.00 0.00 176.54 176.40 3hxn h THR 84 N 0.48 1.06 -0.63 4.70 2.02 -1.45 -3.14 112.91 115.96 3hxn h THR 84 Ca 0.05 -0.12 0.00 0.00 0.77 0.00 0.00 66.41 67.10 3hxn h THR 84 Cb 0.87 0.75 0.00 0.00 -1.74 0.00 0.00 68.15 68.03 3hxn h THR 84 CO 0.07 0.06 0.00 0.49 0.37 0.00 0.00 175.52 176.51 3hxn n PHE 85 N -4.93 0.84 -0.23 3.16 3.01 -0.92 -4.54 117.46 113.85 3hxn n PHE 85 Ca -0.03 -0.42 -0.02 0.00 1.01 0.00 0.00 57.45 58.00 3hxn n PHE 85 Cb 0.03 0.00 0.10 0.00 -0.01 0.00 0.00 39.48 39.60 3hxn n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3hxn h ALA 86 N 4.18 0.90 -0.49 4.37 0.00 -1.28 0.93 119.26 127.88 3hxn h ALA 86 Ca 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 3hxn h ALA 86 Cb 0.86 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 3hxn h ALA 86 CO 0.00 0.08 0.21 1.15 0.00 0.00 0.00 179.25 180.68 3hxn h THR 87 N 0.72 1.21 -0.21 0.00 2.02 -1.82 -2.30 112.91 112.53 3hxn h THR 87 Ca 0.30 -0.63 -0.07 0.00 0.77 0.00 0.00 66.41 66.78 3hxn h THR 87 Cb 0.16 0.70 -0.01 0.00 -1.74 0.00 0.00 68.15 67.26 3hxn h THR 87 CO -0.17 0.24 -0.16 -0.07 0.37 0.00 0.00 175.52 175.73 3hxn h LEU 88 N 0.65 0.34 -0.33 2.58 3.38 -1.67 -2.83 115.31 117.42 3hxn h LEU 88 Ca 0.17 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 3hxn h LEU 88 Cb 0.18 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 3hxn h LEU 88 CO -0.02 0.52 0.16 -1.28 0.09 0.00 0.00 178.44 177.91 3hxn h SER 89 N 0.32 0.44 -0.67 -0.43 0.87 -0.40 -0.58 113.55 113.11 3hxn h SER 89 Ca 0.06 -0.13 -0.04 0.00 -1.23 0.00 0.00 61.79 60.45 3hxn h SER 89 Cb 0.47 -0.11 -0.03 0.00 -0.44 0.00 0.00 62.40 62.29 3hxn h SER 89 CO 0.03 0.44 0.25 -0.33 -0.53 0.00 0.00 176.83 176.69 3hxn h GLU 90 N 0.40 1.01 -0.10 2.24 5.08 -1.36 -2.60 114.58 119.26 3hxn h GLU 90 Ca 0.11 -0.19 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 3hxn h GLU 90 Cb 0.12 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.21 3hxn h GLU 90 CO -0.01 0.85 0.04 1.25 -1.00 0.00 0.00 179.01 180.14 3hxn h LEU 91 N 0.95 0.13 -1.48 1.33 5.85 -1.25 0.15 115.31 120.99 3hxn h LEU 91 Ca 0.22 -0.15 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 3hxn h LEU 91 Cb 0.23 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.21 3hxn h LEU 91 CO -0.02 0.24 0.20 0.45 -0.34 0.00 0.00 178.44 178.98 3hxn h HIS 92 N 0.01 0.54 0.08 1.25 3.86 -1.11 -0.12 115.15 119.66 3hxn h HIS 92 Ca 0.03 -0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.23 3hxn h HIS 92 Cb 0.15 -0.17 0.00 0.00 1.06 0.00 0.00 27.41 28.45 3hxn h HIS 92 CO -0.02 0.39 -0.04 0.00 0.86 0.00 0.00 177.93 179.12 3hxn h ASP 94 N -0.45 0.07 0.12 0.00 3.32 -0.78 -2.87 116.42 115.82 3hxn h ASP 94 Ca -0.01 -0.41 -0.32 0.00 0.02 0.00 0.00 57.03 56.30 3hxn h ASP 94 Cb 0.09 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.61 3hxn h ASP 94 CO 0.02 0.46 -1.72 0.11 -1.72 0.00 0.00 179.24 176.40 3hxn h LYS 95 N -0.33 0.26 0.00 3.56 1.79 -1.33 -3.39 116.57 117.12 3hxn h LYS 95 Ca 0.01 -0.44 0.00 0.00 -2.18 0.00 0.00 60.65 58.04 3hxn h LYS 95 Cb 0.44 0.16 0.00 0.00 -1.58 0.00 0.00 32.23 31.25 3hxn h LYS 95 CO 0.00 1.21 -1.38 1.28 -1.08 0.00 0.00 179.45 179.48 3hxn n LEU 96 N -3.73 0.47 -3.74 2.94 4.77 -0.20 -5.01 117.00 112.49 3hxn n LEU 96 Ca -0.29 0.04 -0.24 0.00 -0.03 0.00 0.00 56.01 55.49 3hxn n LEU 96 Cb 0.97 -0.05 0.04 0.00 -2.33 0.00 0.00 43.42 42.05 3hxn n LEU 96 CO 0.41 -0.02 0.01 1.41 -1.33 0.00 0.00 177.39 177.88 3hxn n HIS 97 N -2.22 -2.09 -3.41 -1.77 8.25 0.76 -4.96 115.22 109.78 3hxn n HIS 97 Ca -0.01 0.87 -0.38 0.00 -0.26 0.00 0.00 57.72 57.95 3hxn n HIS 97 Cb 0.51 -4.34 -0.08 0.00 1.12 0.00 0.00 29.99 27.19 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 -3.53 5.21 0.19 1.59 1.01 -0.17 -5.02 120.40 119.68 3hxn s VAL 98 Ca 0.22 0.61 -0.32 0.00 0.00 0.00 0.00 61.98 62.50 3hxn s VAL 98 Cb -0.11 -3.70 -0.12 0.00 0.00 0.00 0.00 36.38 32.46 3hxn s VAL 98 CO 0.81 0.23 1.75 -0.62 0.00 0.00 0.00 175.10 177.27 3hxn s ASP 99 N 1.23 6.39 0.65 3.32 3.68 -1.26 -4.76 116.67 125.92 3hxn s ASP 99 Ca 0.17 2.85 0.43 0.00 2.13 0.00 0.00 52.55 58.12 3hxn s ASP 99 Cb -0.15 -2.59 2.26 0.00 -1.45 0.00 0.00 42.92 40.98 3hxn s ASP 99 CO 0.08 -0.98 2.31 -0.65 0.13 0.00 0.00 175.17 176.06 3hxn h PRO 100 N 7.20 0.00 0.00 4.34 0.11 -1.96 -2.63 132.00 139.07 3hxn h PRO 100 Ca -0.44 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.66 3hxn h PRO 100 Cb 1.20 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 3hxn h PRO 100 CO 0.96 0.00 -0.05 1.49 -0.21 0.00 0.00 178.00 180.19 3hxn h GLU 101 N 0.00 0.00 0.00 1.05 4.57 -1.97 -0.73 114.58 117.50 3hxn h GLU 101 Ca -0.00 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.15 3hxn h GLU 101 Cb 0.09 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.67 3hxn h GLU 101 CO 0.00 0.05 -0.14 -0.91 -1.18 0.00 0.00 179.01 176.82 3hxn h ASN 102 N 0.00 0.00 -0.39 1.04 2.35 -1.84 -2.56 115.58 114.17 3hxn h ASN 102 Ca -0.00 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.62 3hxn h ASN 102 Cb 0.15 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.51 3hxn h ASN 102 CO 0.01 0.14 -0.26 -0.26 -1.65 0.00 0.00 177.43 175.41 3hxn h PHE 103 N 0.00 1.05 -0.36 1.19 0.04 -1.32 -2.76 116.94 114.78 3hxn h PHE 103 Ca -0.00 -0.26 -0.17 0.00 2.80 0.00 0.00 57.97 60.34 3hxn h PHE 103 Cb 0.45 -0.24 -0.00 0.00 2.20 0.00 0.00 35.95 38.36 3hxn h PHE 103 CO 0.00 1.06 -0.42 0.00 -0.60 0.00 0.00 178.31 178.35 3hxn h ARG 104 N 0.77 0.92 -0.62 1.51 3.08 -1.52 -1.57 114.38 116.96 3hxn h ARG 104 Ca 0.09 -0.51 0.04 0.00 0.07 0.00 0.00 59.98 59.67 3hxn h ARG 104 Cb 0.82 0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.86 3hxn h ARG 104 CO 0.07 1.16 0.37 -0.07 -1.07 0.00 0.00 179.97 180.43 3hxn h LEU 105 N 0.73 0.58 -0.59 3.04 3.38 -1.46 -2.39 115.31 118.61 3hxn h LEU 105 Ca 0.05 0.01 -0.13 0.00 0.09 0.00 0.00 57.88 57.90 3hxn h LEU 105 Cb 1.02 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 3hxn h LEU 105 CO 0.10 0.40 -0.29 0.25 0.09 0.00 0.00 178.44 178.99 3hxn h LEU 106 N 0.71 0.84 -1.00 1.67 5.85 -1.45 -1.79 115.31 120.14 3hxn h LEU 106 Ca 0.26 -0.34 -0.01 0.00 0.84 0.00 0.00 57.88 58.63 3hxn h LEU 106 Cb 0.08 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 40.83 3hxn h LEU 106 CO -0.13 1.08 0.53 1.23 -0.34 0.00 0.00 178.44 180.81 3hxn h GLY 107 N 0.93 1.31 2.00 3.75 0.00 -1.09 0.16 103.07 110.13 3hxn h GLY 107 Ca 0.08 -0.55 -0.03 0.00 0.00 0.00 0.00 47.33 46.83 3hxn h GLY 107 CO 0.07 0.53 -0.13 3.43 0.00 0.00 0.00 176.54 180.44 3hxn h ASN 108 N 1.24 0.00 0.04 0.19 2.35 -1.23 -2.68 115.58 115.50 3hxn h ASN 108 Ca 0.32 0.00 -0.28 0.00 -0.55 0.00 0.00 56.30 55.79 3hxn h ASN 108 Cb -0.04 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.35 3hxn h ASN 108 CO -0.06 0.13 -1.11 0.58 -1.65 0.00 0.00 177.43 175.32 3hxn h VAL 109 N 0.00 1.28 -0.19 2.81 2.07 -0.70 -2.78 116.25 118.74 3hxn h VAL 109 Ca -0.00 -2.32 -0.01 0.00 0.82 0.00 0.00 66.70 65.19 3hxn h VAL 109 Cb 1.04 2.50 -0.01 0.00 -1.52 0.00 0.00 31.29 33.30 3hxn h VAL 109 CO 0.02 0.71 0.08 0.25 0.02 0.00 0.00 177.57 178.65 3hxn h LEU 110 N 0.34 0.22 -0.25 2.57 5.85 -0.65 0.50 115.31 123.90 3hxn h LEU 110 Ca -0.15 -0.01 -0.19 0.00 0.84 0.00 0.00 57.88 58.37 3hxn h LEU 110 Cb 1.77 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 42.75 3hxn h LEU 110 CO 0.22 0.21 -0.57 0.58 -0.34 0.00 0.00 178.44 178.53 3hxn h VAL 111 N 0.26 1.28 -0.34 1.05 2.07 -1.47 -1.88 116.25 117.22 3hxn h VAL 111 Ca 0.07 -1.76 -0.07 0.00 0.82 0.00 0.00 66.70 65.75 3hxn h VAL 111 Cb 0.05 1.74 -0.02 0.00 -1.52 0.00 0.00 31.29 31.54 3hxn h VAL 111 CO -0.01 0.57 -0.10 0.00 0.02 0.00 0.00 177.57 178.05 3hxn h VAL 113 N 0.54 1.28 -0.48 0.00 2.07 -0.96 -1.18 116.25 117.52 3hxn h VAL 113 Ca 0.10 -1.61 -0.08 0.00 0.82 0.00 0.00 66.70 65.93 3hxn h VAL 113 Cb 0.50 1.54 -0.02 0.00 -1.52 0.00 0.00 31.29 31.79 3hxn h VAL 113 CO 0.03 0.53 -0.04 -0.07 0.02 0.00 0.00 177.57 178.04 3hxn h LEU 114 N 0.65 0.79 -0.30 2.57 3.38 -1.04 -1.14 115.31 120.23 3hxn h LEU 114 Ca 0.04 -0.21 -0.10 0.00 0.09 0.00 0.00 57.88 57.69 3hxn h LEU 114 Cb 1.03 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 41.56 3hxn h LEU 114 CO 0.10 0.88 -0.21 0.00 0.09 0.00 0.00 178.44 179.30 3hxn h ALA 115 N 1.20 0.43 -0.45 1.53 0.00 -1.24 -0.17 119.26 120.55 3hxn h ALA 115 Ca 0.14 -0.37 0.04 0.00 0.00 0.00 0.00 54.91 54.73 3hxn h ALA 115 Cb 0.51 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.16 3hxn h ALA 115 CO 0.03 0.38 0.20 1.25 0.00 0.00 0.00 179.25 181.11 3hxn h HIS 116 N 0.42 0.37 -0.12 0.00 6.17 -1.00 0.35 115.15 121.33 3hxn h HIS 116 Ca 0.06 0.02 -0.12 0.00 0.71 0.00 0.00 60.37 61.04 3hxn h HIS 116 Cb 0.76 -0.10 0.00 0.00 2.52 0.00 0.00 27.41 30.59 3hxn h HIS 116 CO 0.07 0.17 -0.38 1.25 0.71 0.00 0.00 177.93 179.75 3hxn h HIS 117 N 0.41 0.62 0.00 5.26 6.17 -1.15 -3.34 115.15 123.12 3hxn h HIS 117 Ca 0.20 -0.25 0.00 0.00 0.71 0.00 0.00 60.37 61.03 3hxn h HIS 117 Cb 0.14 -0.11 0.00 0.00 2.52 0.00 0.00 27.41 29.97 3hxn h HIS 117 CO -0.12 0.99 -0.63 1.19 0.71 0.00 0.00 177.93 180.08 3hxn n PHE 118 N -4.33 0.52 -4.08 5.26 3.01 -0.08 -5.04 117.46 112.73 3hxn n PHE 118 Ca -0.07 0.15 0.00 0.00 1.01 0.00 0.00 57.45 58.54 3hxn n PHE 118 Cb 0.53 -0.64 0.00 0.00 -0.01 0.00 0.00 39.48 39.36 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 1.35 2.10 0.30 1.37 0.00 0.12 -2.20 105.19 108.22 3hxn n GLY 119 Ca 0.03 -0.43 0.11 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.96 0.25 116.57 118.57 3hxn h LYS 120 Ca 0.00 0.00 -0.06 0.00 -2.00 0.00 0.00 60.65 58.59 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 -0.28 1.49 -2.00 0.00 0.00 179.45 178.66 3hxn h GLU 121 N 0.00 0.00 -4.71 0.07 4.81 -1.82 -3.28 114.58 109.65 3hxn h GLU 121 Ca 0.00 0.00 -0.71 0.00 -0.13 0.00 0.00 59.36 58.52 3hxn h GLU 121 Cb 0.92 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 30.21 3hxn h GLU 121 CO 0.00 0.28 2.38 0.34 -0.73 0.00 0.00 179.01 181.28 3hxn n PHE 122 N -4.01 4.07 -1.28 0.92 7.35 0.88 -4.90 117.46 120.50 3hxn n PHE 122 Ca -0.02 -2.96 -0.30 0.00 -0.76 0.00 0.00 57.45 53.42 3hxn n PHE 122 Cb 0.34 -2.45 0.13 0.00 0.35 0.00 0.00 39.48 37.86 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 2.92 2.71 0.27 -2.13 -4.23 -1.24 -4.70 115.64 109.24 3hxn s THR 123 Ca 0.48 0.23 0.00 0.00 -1.18 0.00 0.00 61.69 61.22 3hxn s THR 123 Cb 0.07 -2.77 0.26 0.00 1.34 0.00 0.00 72.50 71.40 3hxn s THR 123 CO -0.00 -0.30 1.80 -0.65 -0.54 0.00 0.00 174.62 174.93 3hxn h PRO 124 N -1.46 0.80 -0.13 3.99 0.11 -1.92 0.75 132.00 134.14 3hxn h PRO 124 Ca -0.49 -0.05 -0.12 0.00 0.11 0.00 0.00 66.00 65.45 3hxn h PRO 124 Cb 1.28 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 32.20 3hxn h PRO 124 CO 0.56 0.53 -0.45 -1.35 -0.21 0.00 0.00 178.00 177.08 3hxn h PRO 125 N 0.83 0.31 -0.62 1.05 0.11 -1.98 -0.93 132.00 130.77 3hxn h PRO 125 Ca 0.48 -0.16 -0.08 0.00 0.11 0.00 0.00 66.00 66.34 3hxn h PRO 125 Cb 0.56 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.65 3hxn h PRO 125 CO -0.30 0.71 0.06 0.28 -0.21 0.00 0.00 178.00 178.54 3hxn h VAL 126 N 0.26 1.26 -0.23 3.15 2.07 -1.64 -0.75 116.25 120.37 3hxn h VAL 126 Ca 0.02 -1.07 0.01 0.00 0.82 0.00 0.00 66.70 66.48 3hxn h VAL 126 Cb 0.89 0.73 -0.02 0.00 -1.52 0.00 0.00 31.29 31.38 3hxn h VAL 126 CO 0.07 0.39 0.11 -0.61 0.02 0.00 0.00 177.57 177.56 3hxn h GLN 127 N 0.97 0.23 -0.99 1.57 4.15 -0.70 -1.87 115.11 118.47 3hxn h GLN 127 Ca 0.18 -0.01 0.14 0.00 0.77 0.00 0.00 58.65 59.73 3hxn h GLN 127 Cb 0.48 -0.05 -0.09 0.00 0.21 0.00 0.00 27.48 28.03 3hxn h GLN 127 CO 0.02 0.15 0.62 0.00 -1.93 0.00 0.00 178.83 177.69 3hxn h ALA 128 N 1.11 1.61 -0.24 3.38 0.00 -0.76 0.19 119.26 124.57 3hxn h ALA 128 Ca 0.09 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 3hxn h ALA 128 Cb 0.02 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3hxn h ALA 128 CO -0.06 0.11 0.03 0.00 0.00 0.00 0.00 179.25 179.33 3hxn h ALA 129 N 1.58 0.32 0.00 0.00 0.00 -0.60 -3.06 119.26 117.49 3hxn h ALA 129 Ca 0.51 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.23 3hxn h ALA 129 Cb 0.63 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3hxn h ALA 129 CO -0.29 0.01 0.00 1.88 0.00 0.00 0.00 179.25 180.85 3hxn h TYR 130 N 0.20 0.00 -0.15 0.00 0.05 -0.81 -2.49 116.97 113.78 3hxn h TYR 130 Ca 0.07 0.00 -0.15 0.00 0.05 0.00 0.00 58.73 58.70 3hxn h TYR 130 Cb 0.34 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.07 3hxn h TYR 130 CO 0.02 0.00 -0.54 1.96 -1.05 0.00 0.00 178.16 178.55 3hxn h GLN 131 N 0.00 0.45 -0.19 4.88 1.08 -0.53 -1.93 115.11 118.86 3hxn h GLN 131 Ca 0.00 -0.28 -0.06 0.00 -1.45 0.00 0.00 58.65 56.86 3hxn h GLN 131 Cb 0.65 0.03 -0.00 0.00 -0.05 0.00 0.00 27.48 28.10 3hxn h GLN 131 CO 0.00 0.87 -0.11 0.87 -0.95 0.00 0.00 178.83 179.52 3hxn h LYS 132 N 0.34 0.41 0.45 1.46 1.57 -1.44 -2.25 116.57 117.12 3hxn h LYS 132 Ca 0.01 -0.19 -0.02 0.00 -1.87 0.00 0.00 60.65 58.58 3hxn h LYS 132 Cb 1.06 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 33.36 3hxn h LYS 132 CO 0.10 0.72 -0.28 0.28 -0.57 0.00 0.00 179.45 179.70 3hxn h VAL 133 N 0.10 0.43 -0.59 0.50 2.07 -1.36 0.57 116.25 117.96 3hxn h VAL 133 Ca 0.04 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.56 3hxn h VAL 133 Cb 0.60 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 30.77 3hxn h VAL 133 CO 0.03 0.00 0.37 -0.37 0.02 0.00 0.00 177.57 177.63 3hxn h VAL 134 N -0.69 1.16 -0.48 2.57 -1.51 -1.42 -0.43 116.25 115.44 3hxn h VAL 134 Ca -0.05 -0.33 -0.06 0.00 -1.23 0.00 0.00 66.70 65.03 3hxn h VAL 134 Cb 0.57 0.31 -0.02 0.00 -2.13 0.00 0.00 31.29 30.01 3hxn h VAL 134 CO 0.05 0.16 0.07 0.00 -1.23 0.00 0.00 177.57 176.63 3hxn h ALA 135 N 1.60 0.64 -0.48 5.19 0.00 -1.25 -1.35 119.26 123.61 3hxn h ALA 135 Ca 0.22 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 3hxn h ALA 135 Cb -0.06 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 3hxn h ALA 135 CO -0.04 0.38 0.04 0.78 0.00 0.00 0.00 179.25 180.41 3hxn h GLY 136 N 0.68 0.83 0.86 0.00 0.00 0.13 -0.61 103.07 104.96 3hxn h GLY 136 Ca 0.15 -0.52 -0.07 0.00 0.00 0.00 0.00 47.33 46.88 3hxn h GLY 136 CO 0.01 0.49 -0.11 -2.08 0.00 0.00 0.00 176.54 174.85 3hxn h VAL 137 N 0.73 1.30 -0.77 4.60 2.07 -0.96 -2.15 116.25 121.06 3hxn h VAL 137 Ca 0.15 -1.17 -0.04 0.00 0.82 0.00 0.00 66.70 66.46 3hxn h VAL 137 Cb 0.39 1.52 -0.03 0.00 -1.52 0.00 0.00 31.29 31.64 3hxn h VAL 137 CO 0.01 0.37 0.34 0.00 0.02 0.00 0.00 177.57 178.31 3hxn h ALA 138 N 0.74 1.00 -0.18 1.67 0.00 -0.99 0.19 119.26 121.69 3hxn h ALA 138 Ca 0.06 -0.17 -0.13 0.00 0.00 0.00 0.00 54.91 54.67 3hxn h ALA 138 Cb 0.61 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 3hxn h ALA 138 CO 0.03 0.59 -0.44 -0.91 0.00 0.00 0.00 179.25 178.53 3hxn h ASN 139 N 1.10 0.45 -0.50 0.00 2.35 -1.13 -2.27 115.58 115.58 3hxn h ASN 139 Ca 0.26 -0.21 -0.07 0.00 -0.55 0.00 0.00 56.30 55.73 3hxn h ASN 139 Cb 0.16 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 38.39 3hxn h ASN 139 CO -0.03 0.83 0.02 0.00 -1.65 0.00 0.00 177.43 176.61 3hxn h ALA 140 N 1.19 0.67 0.00 -0.83 0.00 -0.90 -1.46 119.26 117.93 3hxn h ALA 140 Ca 0.03 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3hxn h ALA 140 Cb 0.91 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.51 3hxn h ALA 140 CO 0.08 0.46 0.00 -0.07 0.00 0.00 0.00 179.25 179.72 3hxn h LEU 141 N 0.74 0.00 0.00 0.00 3.38 -0.92 -3.11 115.31 115.39 3hxn h LEU 141 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 3hxn h LEU 141 Cb 0.48 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.23 3hxn h LEU 141 CO 0.02 0.00 -0.93 0.00 0.09 0.00 0.00 178.44 177.62 3hxn h ALA 142 N 2.02 0.51 -1.00 1.53 0.00 -1.21 -3.40 119.26 117.71 3hxn h ALA 142 Ca 0.00 0.00 0.26 0.00 0.00 0.00 0.00 54.91 55.17 3hxn h ALA 142 Cb 0.79 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.52 3hxn h ALA 142 CO 0.00 0.00 0.68 1.25 0.00 0.00 0.00 179.25 181.18 3hxn h HIS 143 N 0.00 0.35 -0.65 0.00 6.17 -1.20 0.11 115.15 119.93 3hxn h HIS 143 Ca 0.00 0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.09 3hxn h HIS 143 Cb 0.95 -0.10 0.00 0.00 2.52 0.00 0.00 27.41 30.78 3hxn h HIS 143 CO 0.00 0.05 0.00 1.63 0.71 0.00 0.00 177.93 180.32 3hxn n LYS 144 N -4.43 2.82 -1.40 5.26 4.76 -1.26 -4.95 118.16 118.96 3hxn n LYS 144 Ca 0.22 -2.48 -0.32 0.00 -2.87 0.00 0.00 58.31 52.87 3hxn n LYS 144 Cb 0.92 -1.61 0.08 0.00 -1.84 0.00 0.00 35.03 32.58 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 -1.30 2.54 0.00 2.13 2.02 0.03 -4.71 117.35 118.05 3hxn s TYR 145 Ca 0.46 1.57 0.00 0.00 -0.37 0.00 0.00 57.07 58.72 3hxn s TYR 145 Cb 0.25 -3.11 0.00 0.00 -0.40 0.00 0.00 41.96 38.70 3hxn s TYR 145 CO 0.28 -1.83 0.00 -2.39 -1.57 0.00 0.00 175.55 170.05