#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qxn n ASP 2 N 0.00 5.74 0.09 0.00 5.75 -1.26 -4.12 116.55 122.74 1qxn n ASP 2 Ca 0.00 -2.71 0.12 0.00 -0.01 0.00 0.00 54.79 52.20 1qxn n ASP 2 Cb 0.00 -1.23 0.45 0.00 -1.03 0.00 0.00 41.12 39.31 1qxn n ASP 2 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1qxn n MET 3 N 1.49 0.19 0.03 0.11 2.81 -1.26 -3.43 117.12 117.06 1qxn n MET 3 Ca 0.29 0.24 0.22 0.00 -1.81 0.00 0.00 57.70 56.64 1qxn n MET 3 Cb 0.66 -1.76 0.73 0.00 -0.71 0.00 0.00 33.22 32.14 1qxn n MET 3 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 1qxn h GLY 4 N 3.83 0.00 1.75 3.03 0.00 -2.02 0.12 103.07 109.78 1qxn h GLY 4 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.12 1qxn h GLY 4 CO 0.00 0.00 -0.95 0.83 0.00 0.00 0.00 176.54 176.42 1qxn h GLU 5 N 0.00 0.22 -0.32 4.80 3.07 -1.93 -2.90 114.58 117.52 1qxn h GLU 5 Ca 0.24 -0.26 -0.00 0.00 -0.50 0.00 0.00 59.36 58.84 1qxn h GLU 5 Cb 1.25 0.08 -0.02 0.00 -0.84 0.00 0.00 28.75 29.23 1qxn h GLU 5 CO -0.00 1.02 0.18 -0.22 -1.40 0.00 0.00 179.01 178.59 1qxn h LYS 6 N 0.11 0.44 0.00 2.33 1.63 -0.99 -3.18 116.57 116.91 1qxn h LYS 6 Ca -0.06 -0.05 -0.02 0.00 -0.85 0.00 0.00 60.65 59.68 1qxn h LYS 6 Cb 1.61 -0.09 -0.00 0.00 -0.60 0.00 0.00 32.23 33.15 1qxn h LYS 6 CO 0.15 0.36 -1.19 1.97 -3.45 0.00 0.00 179.45 177.29 1qxn n PHE 7 N -4.81 0.83 -0.07 1.91 1.16 -1.22 -4.26 117.46 111.00 1qxn n PHE 7 Ca -0.01 0.25 -0.07 0.00 -1.87 0.00 0.00 57.45 55.74 1qxn n PHE 7 Cb 0.07 -0.91 -0.01 0.00 -1.61 0.00 0.00 39.48 37.02 1qxn n PHE 7 CO 0.00 0.00 0.00 0.22 -1.87 0.00 0.00 176.76 175.11 1qxn h ASP 8 N 0.00 -0.37 0.09 5.98 3.58 -1.48 0.27 116.42 124.49 1qxn h ASP 8 Ca -0.02 0.10 -0.07 0.00 0.42 0.00 0.00 57.03 57.47 1qxn h ASP 8 Cb 1.05 0.22 -0.01 0.00 1.72 0.00 0.00 39.33 42.31 1qxn h ASP 8 CO 0.00 -0.14 -0.21 0.00 -2.88 0.00 0.00 179.24 176.01 1qxn h ALA 9 N 1.20 1.39 -0.27 -0.78 0.00 -1.75 -2.16 119.26 116.89 1qxn h ALA 9 Ca 0.14 -0.27 -0.12 0.00 0.00 0.00 0.00 54.91 54.67 1qxn h ALA 9 Cb 0.27 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 1qxn h ALA 9 CO -0.32 0.42 -0.30 1.15 0.00 0.00 0.00 179.25 180.20 1qxn h THR 10 N 0.22 1.31 -0.89 0.00 2.02 -1.45 -2.09 112.91 112.03 1qxn h THR 10 Ca 0.04 -1.48 0.08 0.00 0.77 0.00 0.00 66.41 65.82 1qxn h THR 10 Cb 0.51 1.63 -0.06 0.00 -1.74 0.00 0.00 68.15 68.48 1qxn h THR 10 CO 0.03 0.47 0.58 0.15 0.37 0.00 0.00 175.52 177.12 1qxn h PHE 11 N 0.42 0.99 -0.14 3.16 3.04 -0.20 0.10 116.94 124.31 1qxn h PHE 11 Ca 0.04 0.03 -0.07 0.00 3.98 0.00 0.00 57.97 61.95 1qxn h PHE 11 Cb 0.88 -0.32 -0.01 0.00 2.56 0.00 0.00 35.95 39.05 1qxn h PHE 11 CO 0.07 0.49 -0.21 -0.22 -2.02 0.00 0.00 178.31 176.42 1qxn h LYS 12 N 0.95 0.24 0.01 1.11 1.63 -1.17 -1.80 116.57 117.55 1qxn h LYS 12 Ca 0.40 -0.07 -0.13 0.00 -0.85 0.00 0.00 60.65 60.00 1qxn h LYS 12 Cb 0.29 -0.02 0.01 0.00 -0.60 0.00 0.00 32.23 31.91 1qxn h LYS 12 CO -0.16 0.45 -0.51 0.00 -3.45 0.00 0.00 179.45 175.78 1qxn h ALA 13 N 1.56 0.05 0.08 5.00 0.00 -0.19 -2.98 119.26 122.79 1qxn h ALA 13 Ca 0.04 -0.55 -0.00 0.00 0.00 0.00 0.00 54.91 54.39 1qxn h ALA 13 Cb 0.51 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1qxn h ALA 13 CO 0.03 0.27 -0.04 1.96 0.00 0.00 0.00 179.25 181.48 1qxn h GLN 14 N -0.26 -0.11 -0.37 0.00 4.20 -0.95 -3.15 115.11 114.48 1qxn h GLN 14 Ca -0.07 0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.63 1qxn h GLN 14 Cb 1.25 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 29.04 1qxn h GLN 14 CO 0.10 0.31 0.13 0.28 -0.67 0.00 0.00 178.83 178.98 1qxn h VAL 15 N -0.55 1.15 -0.59 -0.54 2.07 -1.48 -1.97 116.25 114.33 1qxn h VAL 15 Ca -0.01 -0.48 0.04 0.00 0.82 0.00 0.00 66.70 67.06 1qxn h VAL 15 Cb 0.46 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 30.93 1qxn h VAL 15 CO 0.02 0.18 0.39 0.11 0.02 0.00 0.00 177.57 178.29 1qxn h LYS 16 N 0.52 0.65 0.00 1.57 1.57 -1.52 -1.13 116.57 118.23 1qxn h LYS 16 Ca 0.13 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.82 1qxn h LYS 16 Cb 0.13 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.29 1qxn h LYS 16 CO -0.01 0.43 -0.23 0.00 -0.57 0.00 0.00 179.45 179.07 1qxn h ALA 17 N 1.66 1.51 -0.01 3.86 0.00 -1.31 -0.65 119.26 124.32 1qxn h ALA 17 Ca 0.24 -0.21 -0.17 0.00 0.00 0.00 0.00 54.91 54.77 1qxn h ALA 17 Cb 0.12 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1qxn h ALA 17 CO -0.07 0.29 -0.77 0.00 0.00 0.00 0.00 179.25 178.71 1qxn h ALA 18 N 1.77 0.69 0.00 0.00 0.00 -1.23 -2.31 119.26 118.17 1qxn h ALA 18 Ca -0.00 -0.67 -0.07 0.00 0.00 0.00 0.00 54.91 54.17 1qxn h ALA 18 Cb 0.44 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1qxn h ALA 18 CO 0.03 0.88 -0.34 -0.22 0.00 0.00 0.00 179.25 179.60 1qxn h LYS 19 N 0.08 0.00 0.00 0.00 3.64 -1.22 -3.11 116.57 115.97 1qxn h LYS 19 Ca -0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1qxn h LYS 19 Cb 1.35 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.17 1qxn h LYS 19 CO 0.11 0.34 0.00 0.00 -2.27 0.00 0.00 179.45 177.63 1qxn h ALA 20 N 1.66 1.00 -0.20 5.00 0.00 -0.81 -3.29 119.26 122.63 1qxn h ALA 20 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1qxn h ALA 20 Cb 1.11 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1qxn h ALA 20 CO 0.04 0.00 0.00 -3.47 0.00 0.00 0.00 179.25 175.82 1qxn n ASP 21 N -2.68 2.45 -3.77 0.00 -0.08 -0.90 -4.84 116.55 106.73 1qxn n ASP 21 Ca 0.05 -2.28 -0.10 0.00 -1.51 0.00 0.00 54.79 50.95 1qxn n ASP 21 Cb 0.48 -0.52 -0.07 0.00 2.34 0.00 0.00 41.12 43.35 1qxn n ASP 21 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1qxn s MET 22 N -1.59 0.86 -0.61 -0.67 0.23 -1.24 -4.55 119.30 111.73 1qxn s MET 22 Ca 0.18 -0.71 -0.27 0.00 -1.03 0.00 0.00 55.69 53.85 1qxn s MET 22 Cb 0.13 0.37 0.01 0.00 -1.53 0.00 0.00 34.83 33.81 1qxn s MET 22 CO 0.06 -0.29 1.48 0.08 -2.03 0.00 0.00 175.02 174.32 1qxn s VAL 23 N -3.26 3.68 -0.00 5.16 1.01 -1.05 -4.82 120.40 121.13 1qxn s VAL 23 Ca 0.00 0.52 -0.30 0.00 0.00 0.00 0.00 61.98 62.19 1qxn s VAL 23 Cb 0.02 -4.43 -0.05 0.00 0.00 0.00 0.00 36.38 31.91 1qxn s VAL 23 CO -0.08 -1.26 1.33 -0.04 0.00 0.00 0.00 175.10 175.06 1qxn s MET 24 N 5.86 4.31 0.03 2.72 -1.94 -1.26 -0.86 119.30 128.16 1qxn s MET 24 Ca 0.52 1.88 -0.03 0.00 -1.71 0.00 0.00 55.69 56.35 1qxn s MET 24 Cb -0.11 -3.53 -0.02 0.00 2.01 0.00 0.00 34.83 33.19 1qxn s MET 24 CO 0.22 -0.51 0.03 -0.51 -0.01 0.00 0.00 175.02 174.24 1qxn s LEU 25 N 2.16 2.06 0.15 -0.03 1.43 0.10 -4.90 118.68 119.65 1qxn s LEU 25 Ca 0.61 -0.53 -0.24 0.00 -1.03 0.00 0.00 54.13 52.94 1qxn s LEU 25 Cb -0.30 0.33 -0.08 0.00 0.03 0.00 0.00 46.19 46.17 1qxn s LEU 25 CO 0.26 -0.40 0.74 -0.94 0.23 0.00 0.00 176.35 176.24 1qxn s SER 26 N -1.82 7.33 0.62 2.29 1.04 -1.26 -1.18 113.70 120.72 1qxn s SER 26 Ca -0.10 1.58 0.22 0.00 0.48 0.00 0.00 55.95 58.13 1qxn s SER 26 Cb -0.05 -2.48 1.20 0.00 0.10 0.00 0.00 66.02 64.80 1qxn s SER 26 CO -0.03 0.21 1.66 1.55 0.98 0.00 0.00 173.24 177.62 1qxn h PRO 27 N 4.41 0.00 -0.06 4.02 0.13 -1.94 0.11 132.00 138.66 1qxn h PRO 27 Ca -0.47 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.57 1qxn h PRO 27 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1qxn h PRO 27 CO 0.66 0.00 -0.31 0.87 -0.23 0.00 0.00 178.00 178.99 1qxn h LYS 28 N 0.00 0.32 0.00 0.86 1.57 -1.97 -0.39 116.57 116.96 1qxn h LYS 28 Ca 0.00 -0.26 -0.17 0.00 -1.87 0.00 0.00 60.65 58.35 1qxn h LYS 28 Cb 0.92 0.05 -0.02 0.00 0.08 0.00 0.00 32.23 33.26 1qxn h LYS 28 CO 0.00 0.91 -0.81 0.22 -0.57 0.00 0.00 179.45 179.20 1qxn h ASP 29 N -0.18 0.00 -0.11 0.86 3.58 -1.27 -2.42 116.42 116.87 1qxn h ASP 29 Ca -0.02 0.00 -0.13 0.00 0.42 0.00 0.00 57.03 57.30 1qxn h ASP 29 Cb 0.96 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.00 1qxn h ASP 29 CO 0.06 0.81 -0.35 0.00 -2.88 0.00 0.00 179.24 176.88 1qxn h ALA 30 N 1.19 0.87 -0.09 -0.78 0.00 -0.97 -3.18 119.26 116.30 1qxn h ALA 30 Ca -0.01 -0.42 -0.24 0.00 0.00 0.00 0.00 54.91 54.25 1qxn h ALA 30 Cb 1.49 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 19.18 1qxn h ALA 30 CO 0.11 0.63 -0.88 -0.92 0.00 0.00 0.00 179.25 178.19 1qxn h TYR 31 N 0.52 1.05 -0.73 0.00 3.20 -0.97 -2.93 116.97 117.10 1qxn h TYR 31 Ca 0.05 -0.50 -0.04 0.00 3.14 0.00 0.00 58.73 61.38 1qxn h TYR 31 Cb 0.85 -0.15 -0.03 0.00 1.54 0.00 0.00 36.73 38.94 1qxn h TYR 31 CO 0.04 1.34 0.30 1.57 -1.64 0.00 0.00 178.16 179.77 1qxn h LYS 32 N 0.48 1.08 0.00 1.82 2.10 -1.42 -1.91 116.57 118.71 1qxn h LYS 32 Ca -0.08 -0.19 -0.09 0.00 -2.00 0.00 0.00 60.65 58.29 1qxn h LYS 32 Cb 1.52 -0.18 -0.01 0.00 -0.90 0.00 0.00 32.23 32.65 1qxn h LYS 32 CO 0.18 0.88 -0.44 1.37 -2.00 0.00 0.00 179.45 179.44 1qxn h LEU 33 N 1.04 0.00 0.43 7.07 8.10 -1.66 -2.86 115.31 127.43 1qxn h LEU 33 Ca 0.24 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 58.21 1qxn h LEU 33 Cb 0.20 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.42 1qxn h LEU 33 CO -0.02 0.44 -0.20 -0.07 -4.11 0.00 0.00 178.44 174.47 1qxn h LEU 34 N 0.00 -0.48 -0.46 0.17 3.38 -1.17 0.16 115.31 116.91 1qxn h LEU 34 Ca -0.00 -0.02 -0.14 0.00 0.09 0.00 0.00 57.88 57.81 1qxn h LEU 34 Cb 1.05 0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.90 1qxn h LEU 34 CO 0.06 -0.30 -0.66 1.56 0.09 0.00 0.00 178.44 179.19 1qxn h GLN 35 N -0.63 0.00 0.00 1.13 1.08 -1.47 -3.24 115.11 111.98 1qxn h GLN 35 Ca -0.06 0.00 -0.07 0.00 -1.45 0.00 0.00 58.65 57.08 1qxn h GLN 35 Cb 0.47 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.89 1qxn h GLN 35 CO 0.10 0.66 -0.69 1.05 -0.95 0.00 0.00 178.83 179.00 1qxn h GLU 36 N 0.00 0.00 -4.72 1.46 4.11 -1.48 -3.42 114.58 110.53 1qxn h GLU 36 Ca -0.01 0.00 -0.66 0.00 0.07 0.00 0.00 59.36 58.77 1qxn h GLU 36 Cb 1.30 0.00 -0.38 0.00 0.50 0.00 0.00 28.75 30.17 1qxn h GLU 36 CO 0.09 0.20 -0.77 -0.80 0.07 0.00 0.00 179.01 177.80 1qxn s ASN 37 N -5.98 4.46 0.00 3.06 0.01 0.04 -4.96 114.94 111.56 1qxn s ASN 37 Ca 0.02 -1.60 0.12 0.00 -0.71 0.00 0.00 52.86 50.70 1qxn s ASN 37 Cb 0.08 -1.51 0.71 0.00 0.41 0.00 0.00 41.25 40.94 1qxn s ASN 37 CO 0.75 -0.26 1.18 -2.65 -1.51 0.00 0.00 177.10 174.62 1qxn n PRO 38 N 4.42 0.35 -0.02 -0.60 -0.02 -1.26 -1.46 135.00 136.41 1qxn n PRO 38 Ca -0.08 0.03 0.00 0.00 -2.02 0.00 0.00 63.50 61.43 1qxn n PRO 38 Cb 0.42 -1.50 -0.13 0.00 -0.02 0.00 0.00 33.50 32.27 1qxn n PRO 38 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 1qxn n ASP 39 N -1.05 0.31 -4.58 2.55 2.03 -1.26 -4.80 116.55 109.75 1qxn n ASP 39 Ca 0.09 0.13 -0.43 0.00 0.52 0.00 0.00 54.79 55.10 1qxn n ASP 39 Cb 0.05 1.01 -0.04 0.00 -0.72 0.00 0.00 41.12 41.42 1qxn n ASP 39 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 1qxn s ILE 40 N -2.97 4.51 -0.00 5.18 1.01 -0.53 -4.13 121.20 124.27 1qxn s ILE 40 Ca -0.07 0.89 0.01 0.00 0.00 0.00 0.00 60.65 61.48 1qxn s ILE 40 Cb 0.09 -4.40 -0.04 0.00 0.01 0.00 0.00 42.46 38.13 1qxn s ILE 40 CO 0.85 -0.73 0.03 -0.89 0.00 0.00 0.00 174.94 174.19 1qxn s THR 41 N 3.65 4.34 -0.22 2.92 2.01 -0.95 -4.68 115.64 122.72 1qxn s THR 41 Ca 0.37 -0.54 -0.09 0.00 0.31 0.00 0.00 61.69 61.75 1qxn s THR 41 Cb -0.11 -2.95 -0.04 0.00 0.01 0.00 0.00 72.50 69.40 1qxn s THR 41 CO 0.24 0.37 0.12 -0.22 -0.69 0.00 0.00 174.62 174.43 1qxn s LEU 42 N -1.61 3.94 -0.38 4.42 2.96 0.48 -1.36 118.68 127.12 1qxn s LEU 42 Ca 0.21 0.06 -0.07 0.00 -0.22 0.00 0.00 54.13 54.11 1qxn s LEU 42 Cb -0.12 -2.04 0.07 0.00 0.50 0.00 0.00 46.19 44.60 1qxn s LEU 42 CO 0.11 0.09 0.18 -0.63 -1.32 0.00 0.00 176.35 174.79 1qxn s ILE 43 N 0.90 3.88 -0.13 6.68 1.01 0.10 -0.34 121.20 133.31 1qxn s ILE 43 Ca 0.06 -1.39 -0.26 0.00 0.00 0.00 0.00 60.65 59.05 1qxn s ILE 43 Cb -0.13 -3.34 -0.02 0.00 0.01 0.00 0.00 42.46 38.98 1qxn s ILE 43 CO 0.03 -0.40 0.87 -0.62 0.00 0.00 0.00 174.94 174.83 1qxn s ASP 44 N 1.78 7.06 -0.50 3.58 2.15 -0.87 -1.67 116.67 128.21 1qxn s ASP 44 Ca 0.02 1.30 -0.05 0.00 0.43 0.00 0.00 52.55 54.24 1qxn s ASP 44 Cb -0.22 -2.48 0.13 0.00 -0.30 0.00 0.00 42.92 40.05 1qxn s ASP 44 CO 0.01 -0.37 0.34 -0.69 -0.17 0.00 0.00 175.17 174.29 1qxn s VAL 45 N 1.90 3.80 0.00 1.11 1.01 -0.81 -2.64 120.40 124.77 1qxn s VAL 45 Ca 0.42 -2.21 0.00 0.00 0.00 0.00 0.00 61.98 60.18 1qxn s VAL 45 Cb -0.17 -3.52 0.00 0.00 0.00 0.00 0.00 36.38 32.68 1qxn s VAL 45 CO 0.15 -0.78 0.00 -1.14 0.00 0.00 0.00 175.10 173.33 1qxn n ARG 46 N 4.39 0.00 -4.95 2.72 0.63 -1.26 -4.32 116.66 113.87 1qxn n ARG 46 Ca -0.01 0.00 -0.30 0.00 -0.92 0.00 0.00 57.85 56.62 1qxn n ARG 46 Cb 0.41 0.00 -0.15 0.00 0.45 0.00 0.00 32.46 33.17 1qxn n ARG 46 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1qxn s ASP 47 N 0.72 3.17 0.52 6.15 1.01 -1.26 -4.48 116.67 122.50 1qxn s ASP 47 Ca 0.00 -0.57 0.28 0.00 0.71 0.00 0.00 52.55 52.96 1qxn s ASP 47 Cb 0.00 -0.30 1.42 0.00 1.01 0.00 0.00 42.92 45.05 1qxn s ASP 47 CO 0.00 0.27 2.05 1.55 0.21 0.00 0.00 175.17 179.25 1qxn h PRO 48 N 4.86 0.00 -0.03 8.23 0.13 -2.01 -1.94 132.00 141.26 1qxn h PRO 48 Ca -0.46 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.62 1qxn h PRO 48 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1qxn h PRO 48 CO 0.44 0.12 -0.16 0.22 -0.23 0.00 0.00 178.00 178.39 1qxn h ASP 49 N 0.00 0.19 0.64 1.44 1.82 -1.99 -0.11 116.42 118.40 1qxn h ASP 49 Ca -0.00 -0.68 -0.08 0.00 -0.39 0.00 0.00 57.03 55.88 1qxn h ASP 49 Cb 0.38 -0.05 -0.01 0.00 0.68 0.00 0.00 39.33 40.32 1qxn h ASP 49 CO 0.02 0.84 -0.37 -0.08 -1.61 0.00 0.00 179.24 178.03 1qxn h GLU 50 N -0.45 0.00 -0.62 0.28 4.81 -1.99 -2.07 114.58 114.53 1qxn h GLU 50 Ca -0.01 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1qxn h GLU 50 Cb 0.84 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.19 1qxn h GLU 50 CO 0.03 0.37 0.36 1.25 -0.73 0.00 0.00 179.01 180.29 1qxn h LEU 51 N 0.00 0.76 -1.41 1.64 5.85 -1.27 0.31 115.31 121.20 1qxn h LEU 51 Ca -0.00 -0.08 0.01 0.00 0.84 0.00 0.00 57.88 58.64 1qxn h LEU 51 Cb 0.79 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.59 1qxn h LEU 51 CO 0.05 0.62 0.40 0.11 -0.34 0.00 0.00 178.44 179.28 1qxn h LYS 52 N 0.84 0.79 0.16 1.25 1.57 -0.32 0.46 116.57 121.32 1qxn h LYS 52 Ca 0.22 -0.05 -0.32 0.00 -1.87 0.00 0.00 60.65 58.64 1qxn h LYS 52 Cb 0.01 -0.18 0.01 0.00 0.08 0.00 0.00 32.23 32.15 1qxn h LYS 52 CO -0.04 0.52 -1.53 0.00 -0.57 0.00 0.00 179.45 177.83 1qxn h ALA 53 N 1.63 0.14 0.00 3.86 0.00 -0.94 -3.41 119.26 120.54 1qxn h ALA 53 Ca 0.22 -1.04 -0.37 0.00 0.00 0.00 0.00 54.91 53.72 1qxn h ALA 53 Cb -0.09 0.26 -0.07 0.00 0.00 0.00 0.00 17.79 17.89 1qxn h ALA 53 CO -0.05 1.01 -2.40 -1.33 0.00 0.00 0.00 179.25 176.49 1qxn n MET 54 N -3.54 0.71 0.00 0.00 2.81 0.10 -5.03 117.12 112.16 1qxn n MET 54 Ca -0.17 0.06 0.00 0.00 -1.81 0.00 0.00 57.70 55.78 1qxn n MET 54 Cb 1.06 -1.51 0.00 0.00 -0.71 0.00 0.00 33.22 32.06 1qxn n MET 54 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1qxn n GLY 55 N 2.00 2.58 3.10 3.03 0.00 0.16 -4.89 105.19 111.17 1qxn n GLY 55 Ca -0.38 -2.13 -0.09 0.00 0.00 0.00 0.00 46.02 43.43 1qxn n GLY 55 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1qxn s LYS 56 N -2.10 0.64 0.20 1.61 -2.85 -1.07 -4.70 119.74 111.47 1qxn s LYS 56 Ca 0.00 -1.15 -0.30 0.00 -1.00 0.00 0.00 55.97 53.52 1qxn s LYS 56 Cb 0.00 0.02 -0.09 0.00 -2.06 0.00 0.00 37.83 35.70 1qxn s LYS 56 CO 0.00 -0.06 1.36 -2.14 0.10 0.00 0.00 175.35 174.61 1qxn s PRO 57 N -3.43 4.34 -0.96 1.78 0.02 -1.26 0.68 135.00 136.17 1qxn s PRO 57 Ca 0.05 2.13 -0.13 0.00 0.02 0.00 0.00 61.00 63.07 1qxn s PRO 57 Cb 0.04 -3.18 0.22 0.00 0.02 0.00 0.00 34.50 31.60 1qxn s PRO 57 CO -0.06 -0.33 0.99 0.34 -0.33 0.00 0.00 177.00 177.60 1qxn s ASP 58 N 0.47 6.92 0.12 2.53 -1.08 0.23 -4.77 116.67 121.10 1qxn s ASP 58 Ca 0.59 -2.85 0.03 0.00 -0.52 0.00 0.00 52.55 49.80 1qxn s ASP 58 Cb -0.38 -2.26 -0.04 0.00 -1.46 0.00 0.00 42.92 38.77 1qxn s ASP 58 CO 0.38 -0.60 -0.09 0.68 0.52 0.00 0.00 175.17 176.07 1qxn s VAL 59 N 0.36 0.97 0.20 1.11 -7.23 -1.26 -4.78 120.40 109.77 1qxn s VAL 59 Ca 0.26 -1.98 -0.10 0.00 -1.81 0.00 0.00 61.98 58.35 1qxn s VAL 59 Cb -0.08 -1.75 0.12 0.00 0.56 0.00 0.00 36.38 35.23 1qxn s VAL 59 CO -0.08 -0.78 1.77 0.11 -0.31 0.00 0.00 175.10 175.81 1qxn h LYS 60 N 2.91 1.04 -3.28 4.82 6.56 -1.94 -3.35 116.57 123.32 1qxn h LYS 60 Ca -0.36 -0.17 -0.65 0.00 -1.06 0.00 0.00 60.65 58.41 1qxn h LYS 60 Cb 1.18 -0.18 -0.39 0.00 -0.57 0.00 0.00 32.23 32.27 1qxn h LYS 60 CO 0.63 0.83 -0.46 -0.80 -2.06 0.00 0.00 179.45 177.60 1qxn s ASN 61 N -6.17 4.99 -0.10 0.86 0.01 -1.26 -5.05 114.94 108.21 1qxn s ASN 61 Ca -0.13 -3.46 0.02 0.00 -0.71 0.00 0.00 52.86 48.58 1qxn s ASN 61 Cb 0.14 -1.73 0.01 0.00 0.41 0.00 0.00 41.25 40.09 1qxn s ASN 61 CO 0.81 -0.18 -0.15 -0.47 -1.51 0.00 0.00 177.10 175.59 1qxn s TYR 62 N -0.93 1.91 -0.09 2.20 5.04 -1.26 -0.39 117.35 123.84 1qxn s TYR 62 Ca 0.22 -0.85 0.02 0.00 -2.44 0.00 0.00 57.07 54.02 1qxn s TYR 62 Cb -0.13 -1.37 0.01 0.00 0.35 0.00 0.00 41.96 40.82 1qxn s TYR 62 CO -0.09 -0.42 -0.13 0.15 -1.34 0.00 0.00 175.55 173.71 1qxn s LYS 63 N 0.85 1.90 -0.26 4.97 1.02 0.54 -4.96 119.74 123.80 1qxn s LYS 63 Ca -0.10 -0.46 -0.14 0.00 0.02 0.00 0.00 55.97 55.30 1qxn s LYS 63 Cb -0.15 -1.63 -0.04 0.00 -0.52 0.00 0.00 37.83 35.48 1qxn s LYS 63 CO 0.01 -0.04 0.33 -1.58 -0.92 0.00 0.00 175.35 173.14 1qxn s HIS 64 N 0.92 3.26 -0.31 3.18 2.46 -1.26 -2.04 115.29 121.50 1qxn s HIS 64 Ca -0.09 0.37 0.02 0.00 0.47 0.00 0.00 55.06 55.83 1qxn s HIS 64 Cb -0.15 -2.51 0.08 0.00 -0.13 0.00 0.00 32.58 29.87 1qxn s HIS 64 CO 0.00 -0.17 -0.00 -1.64 -2.47 0.00 0.00 174.74 170.46 1qxn s MET 65 N 1.86 1.92 0.43 2.88 -1.94 -1.08 -4.99 119.30 118.37 1qxn s MET 65 Ca 0.14 -1.60 0.04 0.00 -1.71 0.00 0.00 55.69 52.55 1qxn s MET 65 Cb -0.16 -3.11 -0.02 0.00 2.01 0.00 0.00 34.83 33.55 1qxn s MET 65 CO 0.09 -0.77 0.15 -1.12 -0.01 0.00 0.00 175.02 173.36 1qxn s SER 66 N 1.09 2.89 0.61 3.03 0.01 -1.26 -4.24 113.70 115.83 1qxn s SER 66 Ca 0.01 -1.75 0.00 0.00 1.31 0.00 0.00 55.95 55.53 1qxn s SER 66 Cb -0.20 0.62 0.00 0.00 0.21 0.00 0.00 66.02 66.65 1qxn s SER 66 CO -0.06 -1.00 0.00 -1.14 0.41 0.00 0.00 173.24 171.45 1qxn n ARG 67 N -0.96 0.00 0.00 12.44 0.63 -1.26 -4.01 116.66 123.51 1qxn n ARG 67 Ca -0.06 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.87 1qxn n ARG 67 Cb 0.64 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.55 1qxn n ARG 67 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1qxn n GLY 68 N 0.00 0.00 1.78 5.14 0.00 -1.26 -4.43 105.19 106.42 1qxn n GLY 68 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1qxn n GLY 68 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1qxn n LYS 69 N 0.16 0.00 0.00 1.61 5.02 -1.26 -3.84 118.16 119.86 1qxn n LYS 69 Ca 0.00 0.28 0.00 0.00 -2.02 0.00 0.00 58.31 56.57 1qxn n LYS 69 Cb 0.00 -3.23 0.00 0.00 -0.02 0.00 0.00 35.03 31.78 1qxn n LYS 69 CO 0.00 0.00 0.00 1.47 -0.52 0.00 0.00 177.40 178.35 1qxn n LEU 70 N 0.00 0.00 -0.29 -0.35 -0.00 -1.26 -4.81 117.00 110.30 1qxn n LEU 70 Ca 0.00 0.00 0.05 0.00 -0.00 0.00 0.00 56.01 56.06 1qxn n LEU 70 Cb 0.00 0.00 0.19 0.00 -0.00 0.00 0.00 43.42 43.61 1qxn n LEU 70 CO 0.00 0.00 1.11 1.05 -0.00 0.00 0.00 177.39 179.55 1qxn h GLU 71 N 0.19 0.65 0.00 1.47 -0.00 -1.92 0.31 114.58 115.29 1qxn h GLU 71 Ca 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 59.36 59.32 1qxn h GLU 71 Cb 0.00 -0.15 0.00 0.00 -0.00 0.00 0.00 28.75 28.60 1qxn h GLU 71 CO 0.00 0.43 0.00 -1.35 -0.00 0.00 0.00 179.01 178.09 1qxn h PRO 72 N 0.67 0.00 0.00 1.06 0.11 -1.88 -3.01 132.00 128.95 1qxn h PRO 72 Ca 0.42 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 66.47 1qxn h PRO 72 Cb 0.52 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.61 1qxn h PRO 72 CO -0.31 0.00 -1.84 1.28 -0.21 0.00 0.00 178.00 176.91 1qxn n LEU 73 N -2.78 0.21 0.18 2.35 4.77 -0.32 -4.44 117.00 116.97 1qxn n LEU 73 Ca 0.02 0.08 -0.15 0.00 -0.03 0.00 0.00 56.01 55.93 1qxn n LEU 73 Cb 0.32 0.06 -0.07 0.00 -2.33 0.00 0.00 43.42 41.40 1qxn n LEU 73 CO 0.26 0.05 0.62 0.25 -1.33 0.00 0.00 177.39 177.24 1qxn h LEU 74 N 0.00 -1.01 -1.73 2.23 5.85 -0.30 -2.47 115.31 117.88 1qxn h LEU 74 Ca -0.09 0.10 0.00 0.00 0.84 0.00 0.00 57.88 58.73 1qxn h LEU 74 Cb 1.22 0.36 0.00 0.00 0.37 0.00 0.00 40.66 42.60 1qxn h LEU 74 CO 0.01 -0.48 0.00 0.00 -0.34 0.00 0.00 178.44 177.63 1qxn h ALA 75 N -0.19 1.00 0.00 1.25 0.00 -1.79 -2.65 119.26 116.88 1qxn h ALA 75 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1qxn h ALA 75 Cb 0.65 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.44 1qxn h ALA 75 CO -0.12 0.00 -0.32 1.63 0.00 0.00 0.00 179.25 180.44 1qxn n LYS 76 N -3.07 0.13 -1.33 0.00 4.76 -0.96 -4.10 118.16 113.59 1qxn n LYS 76 Ca -0.00 0.06 -0.25 0.00 -2.87 0.00 0.00 58.31 55.25 1qxn n LYS 76 Cb 0.26 -1.61 0.11 0.00 -1.84 0.00 0.00 35.03 31.96 1qxn n LYS 76 CO 0.00 0.00 0.00 0.43 -1.37 0.00 0.00 177.40 176.46 1qxn n SER 77 N -1.81 5.42 -3.99 4.39 7.64 -1.00 -4.95 113.62 119.31 1qxn n SER 77 Ca 0.05 -3.74 -0.37 0.00 1.01 0.00 0.00 58.87 55.82 1qxn n SER 77 Cb 0.38 -0.79 0.00 0.00 -1.01 0.00 0.00 64.21 62.80 1qxn n SER 77 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1qxn n GLY 78 N -0.98 -0.68 3.62 0.23 0.00 -1.26 -4.95 105.19 101.18 1qxn n GLY 78 Ca 0.54 0.32 -0.34 0.00 0.00 0.00 0.00 46.02 46.54 1qxn n GLY 78 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1qxn s LEU 79 N -7.12 3.33 0.06 0.99 1.43 -1.26 -5.12 118.68 110.98 1qxn s LEU 79 Ca 0.34 0.01 0.02 0.00 -1.03 0.00 0.00 54.13 53.47 1qxn s LEU 79 Cb -0.16 -1.78 -0.03 0.00 0.03 0.00 0.00 46.19 44.25 1qxn s LEU 79 CO 0.94 0.35 -0.07 -1.81 0.23 0.00 0.00 176.35 175.99 1qxn s ASP 80 N -0.98 0.89 0.00 2.29 1.11 -1.26 -4.98 116.67 113.73 1qxn s ASP 80 Ca 0.14 -0.76 0.10 0.00 0.18 0.00 0.00 52.55 52.21 1qxn s ASP 80 Cb -0.11 0.08 0.61 0.00 1.07 0.00 0.00 42.92 44.57 1qxn s ASP 80 CO 0.03 -0.34 1.04 -2.65 1.18 0.00 0.00 175.17 174.43 1qxn n PRO 81 N 0.79 0.44 -0.86 8.23 -0.02 -1.26 -2.10 135.00 140.21 1qxn n PRO 81 Ca -0.18 0.00 -0.05 0.00 -2.02 0.00 0.00 63.50 61.25 1qxn n PRO 81 Cb 0.58 -1.37 0.24 0.00 -0.02 0.00 0.00 33.50 32.93 1qxn n PRO 81 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1qxn n GLU 82 N -0.87 2.67 -3.74 -0.52 -0.00 -1.26 -2.32 120.64 114.60 1qxn n GLU 82 Ca 0.08 -3.06 -0.37 0.00 -0.00 0.00 0.00 57.16 53.81 1qxn n GLU 82 Cb 0.04 -2.00 -0.12 0.00 -0.00 0.00 0.00 31.44 29.36 1qxn n GLU 82 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.13 177.28 1qxn s LYS 83 N -3.10 3.24 -0.57 3.44 -0.14 -0.89 -4.90 119.74 116.82 1qxn s LYS 83 Ca 0.49 -0.76 -0.27 0.00 -1.36 0.00 0.00 55.97 54.06 1qxn s LYS 83 Cb 0.41 -3.39 0.00 0.00 -1.68 0.00 0.00 37.83 33.17 1qxn s LYS 83 CO 0.07 -0.39 1.56 -2.14 -0.76 0.00 0.00 175.35 173.69 1qxn s PRO 84 N 1.54 3.11 0.18 -1.68 0.02 -1.26 -4.50 135.00 132.42 1qxn s PRO 84 Ca 0.04 0.53 0.10 0.00 0.02 0.00 0.00 61.00 61.68 1qxn s PRO 84 Cb -0.17 -4.21 -0.04 0.00 0.02 0.00 0.00 34.50 30.10 1qxn s PRO 84 CO 0.03 -2.16 -0.20 0.14 -0.33 0.00 0.00 177.00 174.48 1qxn s VAL 85 N 6.92 2.02 0.06 3.83 -7.23 0.31 -2.24 120.40 124.07 1qxn s VAL 85 Ca 0.57 -1.96 0.08 0.00 -1.81 0.00 0.00 61.98 58.86 1qxn s VAL 85 Cb -0.12 -1.95 -0.03 0.00 0.56 0.00 0.00 36.38 34.84 1qxn s VAL 85 CO 0.24 -0.24 -0.23 0.54 -0.31 0.00 0.00 175.10 175.09 1qxn s VAL 86 N -1.91 1.88 -0.15 1.32 0.11 -0.46 -1.23 120.40 119.95 1qxn s VAL 86 Ca 0.18 -1.34 -0.03 0.00 -2.93 0.00 0.00 61.98 57.86 1qxn s VAL 86 Cb -0.07 -1.63 -0.02 0.00 -1.53 0.00 0.00 36.38 33.13 1qxn s VAL 86 CO 0.08 0.23 -0.06 0.68 -3.33 0.00 0.00 175.10 172.71 1qxn s VAL 87 N -0.85 3.72 -0.15 2.04 -7.23 0.12 0.02 120.40 118.07 1qxn s VAL 87 Ca 0.09 -0.42 -0.05 0.00 -1.81 0.00 0.00 61.98 59.79 1qxn s VAL 87 Cb -0.09 -2.62 -0.04 0.00 0.56 0.00 0.00 36.38 34.19 1qxn s VAL 87 CO 0.02 0.50 0.04 0.12 -0.31 0.00 0.00 175.10 175.47 1qxn s PHE 88 N 0.38 3.24 0.00 2.82 5.36 -0.67 -3.09 117.98 126.01 1qxn s PHE 88 Ca -0.05 0.10 0.00 0.00 -0.96 0.00 0.00 56.93 56.02 1qxn s PHE 88 Cb -0.15 -1.97 0.00 0.00 -0.34 0.00 0.00 43.02 40.56 1qxn s PHE 88 CO 0.03 0.28 0.00 0.00 -1.46 0.00 0.00 175.22 174.07 1qxn h LYS 90 N 0.00 -0.88 0.00 0.00 1.63 -1.86 -3.28 116.57 112.18 1qxn h LYS 90 Ca 0.00 0.06 0.00 0.00 -0.85 0.00 0.00 60.65 59.86 1qxn h LYS 90 Cb 0.00 0.20 0.00 0.00 -0.60 0.00 0.00 32.23 31.83 1qxn h LYS 90 CO 0.00 -0.59 0.00 0.25 -3.45 0.00 0.00 179.45 175.66 1qxn n THR 91 N -5.11 0.00 -0.71 1.00 -2.24 -1.26 -3.57 114.28 102.39 1qxn n THR 91 Ca -0.11 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.54 1qxn n THR 91 Cb 0.41 0.00 0.19 0.00 -2.10 0.00 0.00 70.33 68.83 1qxn n THR 91 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1qxn n ALA 92 N -3.00 4.63 0.02 6.98 0.00 -1.26 -3.57 120.51 124.31 1qxn n ALA 92 Ca 0.00 -2.11 -0.10 0.00 0.00 0.00 0.00 53.44 51.23 1qxn n ALA 92 Cb 0.00 -1.29 -0.08 0.00 0.00 0.00 0.00 19.45 18.08 1qxn n ALA 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1qxn h ALA 93 N 1.83 -0.15 0.00 0.00 0.00 -1.96 -3.44 119.26 115.54 1qxn h ALA 93 Ca 0.38 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1qxn h ALA 93 Cb 2.29 0.06 0.00 0.00 0.00 0.00 0.00 17.79 20.14 1qxn h ALA 93 CO 0.76 -0.21 -0.15 0.54 0.00 0.00 0.00 179.25 180.18 1qxn n ARG 94 N -4.85 0.00 -0.21 0.00 5.12 -1.26 -4.90 116.66 110.56 1qxn n ARG 94 Ca -0.07 0.00 0.13 0.00 -1.93 0.00 0.00 57.85 55.97 1qxn n ARG 94 Cb 0.27 -0.27 0.43 0.00 -1.16 0.00 0.00 32.46 31.73 1qxn n ARG 94 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1qxn h ALA 95 N 0.00 1.93 -0.79 7.54 0.00 -1.75 -1.92 119.26 124.27 1qxn h ALA 95 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 54.91 54.99 1qxn h ALA 95 Cb 0.15 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 17.78 1qxn h ALA 95 CO 0.00 -0.14 0.52 0.00 0.00 0.00 0.00 179.25 179.63 1qxn h ALA 96 N 1.62 1.67 -0.24 0.00 0.00 -1.85 0.81 119.26 121.27 1qxn h ALA 96 Ca 0.39 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 55.17 1qxn h ALA 96 Cb 0.70 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1qxn h ALA 96 CO -0.15 0.19 -0.35 -0.07 0.00 0.00 0.00 179.25 178.87 1qxn h LEU 97 N 0.81 0.55 0.09 0.00 -0.00 -1.69 -1.27 115.31 113.80 1qxn h LEU 97 Ca 0.35 -0.22 -0.00 0.00 -0.00 0.00 0.00 57.88 58.00 1qxn h LEU 97 Cb 0.30 -0.15 0.00 0.00 -0.00 0.00 0.00 40.66 40.81 1qxn h LEU 97 CO -0.13 0.86 -0.04 0.00 -0.00 0.00 0.00 178.44 179.13 1qxn h ALA 98 N 1.18 -0.12 0.27 1.53 0.00 -1.32 -3.24 119.26 117.56 1qxn h ALA 98 Ca 0.05 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.67 1qxn h ALA 98 Cb 0.82 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.66 1qxn h ALA 98 CO 0.07 -0.19 -0.13 0.78 0.00 0.00 0.00 179.25 179.77 1qxn h GLY 99 N -0.87 -0.39 1.30 0.00 0.00 -0.92 -2.39 103.07 99.81 1qxn h GLY 99 Ca -0.01 0.14 -0.04 0.00 0.00 0.00 0.00 47.33 47.42 1qxn h GLY 99 CO 0.02 -0.14 0.22 0.07 0.00 0.00 0.00 176.54 176.71 1qxn h LYS 100 N -0.69 0.89 -0.21 4.80 5.09 -1.42 -2.14 116.57 122.89 1qxn h LYS 100 Ca -0.04 -0.15 -0.20 0.00 0.09 0.00 0.00 60.65 60.35 1qxn h LYS 100 Cb 0.48 -0.15 0.00 0.00 0.10 0.00 0.00 32.23 32.66 1qxn h LYS 100 CO 0.06 0.74 -0.67 1.15 -2.09 0.00 0.00 179.45 178.65 1qxn h THR 101 N 0.87 1.28 -0.16 0.07 2.02 -1.63 -2.81 112.91 112.55 1qxn h THR 101 Ca 0.20 -1.87 -0.02 0.00 0.77 0.00 0.00 66.41 65.50 1qxn h THR 101 Cb 0.20 1.82 -0.01 0.00 -1.74 0.00 0.00 68.15 68.43 1qxn h THR 101 CO -0.02 0.60 0.03 -0.07 0.37 0.00 0.00 175.52 176.44 1qxn h LEU 102 N 0.58 0.25 -1.88 2.58 3.38 -1.20 -2.71 115.31 116.31 1qxn h LEU 102 Ca -0.02 -0.24 -0.03 0.00 0.09 0.00 0.00 57.88 57.68 1qxn h LEU 102 Cb 1.28 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.96 1qxn h LEU 102 CO 0.14 0.43 -0.13 0.08 0.09 0.00 0.00 178.44 179.05 1qxn h ARG 103 N 0.06 0.00 0.00 1.13 0.11 -1.47 -1.40 114.38 112.82 1qxn h ARG 103 Ca 0.05 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.13 1qxn h ARG 103 Cb 0.28 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.36 1qxn h ARG 103 CO 0.00 0.13 0.00 0.39 0.10 0.00 0.00 179.97 180.59 1qxn n GLU 104 N -3.96 0.22 0.00 0.08 1.02 -1.02 -2.12 120.64 114.85 1qxn n GLU 104 Ca -0.02 0.14 0.05 0.00 -0.02 0.00 0.00 57.16 57.31 1qxn n GLU 104 Cb 0.22 -1.50 -0.02 0.00 -0.02 0.00 0.00 31.44 30.12 1qxn n GLU 104 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 1qxn n TYR 105 N -1.27 0.00 0.00 -0.32 4.01 -0.53 -4.97 117.16 114.08 1qxn n TYR 105 Ca 0.07 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.81 1qxn n TYR 105 Cb 0.11 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.14 1qxn n TYR 105 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1qxn n GLY 106 N 1.03 1.69 3.78 2.72 0.00 -0.90 -5.08 105.19 108.43 1qxn n GLY 106 Ca 0.03 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.67 1qxn n GLY 106 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1qxn s PHE 107 N -1.84 3.80 0.00 1.61 0.40 -1.21 -4.65 117.98 116.09 1qxn s PHE 107 Ca 0.00 1.73 0.00 0.00 -0.60 0.00 0.00 56.93 58.06 1qxn s PHE 107 Cb 0.00 -2.87 0.00 0.00 0.51 0.00 0.00 43.02 40.66 1qxn s PHE 107 CO 0.00 0.35 0.12 1.17 0.70 0.00 0.00 175.22 177.56 1qxn n LYS 108 N 1.00 0.00 -4.11 0.44 4.81 -0.98 -4.80 118.16 114.53 1qxn n LYS 108 Ca -0.01 0.00 -0.34 0.00 -0.87 0.00 0.00 58.31 57.09 1qxn n LYS 108 Cb 0.49 -0.57 -0.15 0.00 0.02 0.00 0.00 35.03 34.82 1qxn n LYS 108 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 1qxn s THR 109 N -0.24 2.64 -0.08 3.15 2.01 -1.26 -5.04 115.64 116.82 1qxn s THR 109 Ca 0.00 -0.75 0.03 0.00 0.31 0.00 0.00 61.69 61.28 1qxn s THR 109 Cb 0.00 -2.15 0.01 0.00 0.01 0.00 0.00 72.50 70.37 1qxn s THR 109 CO 0.00 0.49 -0.16 -0.51 -0.69 0.00 0.00 174.62 173.75 1qxn s ILE 110 N 1.28 1.47 0.19 1.82 2.07 -1.25 -0.53 121.20 126.26 1qxn s ILE 110 Ca 0.04 -0.67 0.11 0.00 -1.41 0.00 0.00 60.65 58.71 1qxn s ILE 110 Cb -0.14 -1.32 -0.04 0.00 0.13 0.00 0.00 42.46 41.09 1qxn s ILE 110 CO -0.07 0.43 -0.20 -0.31 -1.91 0.00 0.00 174.94 172.88 1qxn s TYR 111 N 0.60 2.38 0.14 3.50 1.51 -0.37 -2.52 117.35 122.60 1qxn s TYR 111 Ca -0.15 -0.32 0.05 0.00 -1.01 0.00 0.00 57.07 55.63 1qxn s TYR 111 Cb -0.16 -1.17 -0.04 0.00 -0.11 0.00 0.00 41.96 40.47 1qxn s TYR 111 CO 0.05 0.51 -0.11 1.21 -1.11 0.00 0.00 175.55 176.10 1qxn s ASN 112 N -2.75 1.80 0.18 2.29 3.84 -0.04 0.10 114.94 120.36 1qxn s ASN 112 Ca 0.22 -0.95 -0.28 0.00 0.21 0.00 0.00 52.86 52.06 1qxn s ASN 112 Cb -0.08 -0.02 -0.08 0.00 -0.55 0.00 0.00 41.25 40.52 1qxn s ASN 112 CO 0.11 -0.29 0.86 -0.55 -2.79 0.00 0.00 177.10 174.45 1qxn s SER 113 N -2.96 7.49 -0.21 -4.21 0.15 -1.18 0.00 113.70 112.79 1qxn s SER 113 Ca 0.14 1.77 0.15 0.00 0.70 0.00 0.00 55.95 58.71 1qxn s SER 113 Cb 0.00 -2.55 0.80 0.00 -1.71 0.00 0.00 66.02 62.56 1qxn s SER 113 CO 0.01 0.15 1.72 -0.62 1.20 0.00 0.00 173.24 175.70 1qxn n GLU 114 N 1.74 4.63 0.00 5.44 -0.58 -0.33 -4.44 120.64 127.10 1qxn n GLU 114 Ca -0.03 -3.07 0.00 0.00 -0.42 0.00 0.00 57.16 53.64 1qxn n GLU 114 Cb 0.48 -2.18 0.00 0.00 -0.57 0.00 0.00 31.44 29.17 1qxn n GLU 114 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1qxn n GLY 115 N 0.75 0.03 0.00 0.62 0.00 -1.25 -4.98 105.19 100.35 1qxn n GLY 115 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.29 1qxn n GLY 115 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qxn n GLY 116 N 2.53 1.35 0.28 -0.02 0.00 -1.23 -4.70 105.19 103.40 1qxn n GLY 116 Ca 0.00 -1.51 -0.03 0.00 0.00 0.00 0.00 46.02 44.47 1qxn n GLY 116 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 173.32 175.30 1qxn h MET 117 N 0.00 0.73 0.00 1.61 4.05 -1.88 -1.58 114.93 117.85 1qxn h MET 117 Ca 0.00 -0.19 -0.04 0.00 -0.28 0.00 0.00 59.70 59.20 1qxn h MET 117 Cb 0.00 -0.09 -0.01 0.00 -0.80 0.00 0.00 31.60 30.71 1qxn h MET 117 CO 0.00 0.74 -0.17 0.38 0.23 0.00 0.00 176.91 178.09 1qxn h ASP 118 N 0.68 0.00 0.25 1.39 2.03 -1.94 -2.43 116.42 116.40 1qxn h ASP 118 Ca 0.14 0.00 -0.11 0.00 -0.73 0.00 0.00 57.03 56.32 1qxn h ASP 118 Cb 0.42 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.91 1qxn h ASP 118 CO 0.02 0.17 -0.44 0.11 -1.03 0.00 0.00 179.24 178.07 1qxn h LYS 119 N 0.00 0.24 -0.00 4.15 6.56 -1.60 0.43 116.57 126.35 1qxn h LYS 119 Ca -0.00 -0.12 0.02 0.00 -1.06 0.00 0.00 60.65 59.49 1qxn h LYS 119 Cb 0.35 0.00 -0.03 0.00 -0.57 0.00 0.00 32.23 31.98 1qxn h LYS 119 CO 0.02 0.63 -0.15 2.35 -2.06 0.00 0.00 179.45 180.24 1qxn h TRP 120 N 0.19 -0.40 -0.57 -1.35 2.91 -1.38 0.43 115.95 115.79 1qxn h TRP 120 Ca 0.01 0.01 -0.09 0.00 1.13 0.00 0.00 58.89 59.96 1qxn h TRP 120 Cb 0.86 0.18 -0.02 0.00 -0.51 0.00 0.00 29.16 29.66 1qxn h TRP 120 CO 0.01 -0.23 0.02 -0.07 -1.03 0.00 0.00 178.44 177.15 1qxn h LEU 121 N -0.25 0.98 -0.34 0.65 3.38 -1.56 -1.47 115.31 116.69 1qxn h LEU 121 Ca 0.05 -0.30 -0.09 0.00 0.09 0.00 0.00 57.88 57.63 1qxn h LEU 121 Cb 0.32 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 1qxn h LEU 121 CO -0.15 1.04 -0.14 -0.08 0.09 0.00 0.00 178.44 179.19 1qxn h GLU 122 N 0.89 0.70 0.00 1.13 4.81 -0.40 -2.90 114.58 118.81 1qxn h GLU 122 Ca 0.16 -0.30 0.00 0.00 -0.13 0.00 0.00 59.36 59.10 1qxn h GLU 122 Cb 0.52 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.88 1qxn h GLU 122 CO 0.03 0.90 0.00 0.93 -0.73 0.00 0.00 179.01 180.13 1qxn h GLU 123 N 0.48 0.00 0.00 1.92 5.08 -0.18 -3.46 114.58 118.42 1qxn h GLU 123 Ca 0.08 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 1qxn h GLU 123 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 1qxn h GLU 123 CO 0.05 0.00 0.00 0.41 -1.00 0.00 0.00 179.01 178.47 1qxn n GLY 124 N -0.03 1.15 3.83 -3.84 0.00 -1.10 -5.08 105.19 100.13 1qxn n GLY 124 Ca 0.01 -0.32 -0.32 0.00 0.00 0.00 0.00 46.02 45.39 1qxn n GLY 124 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1qxn s LEU 125 N 0.00 3.78 -0.04 0.99 1.43 -0.57 -4.96 118.68 119.31 1qxn s LEU 125 Ca 0.00 1.59 -0.33 0.00 -1.03 0.00 0.00 54.13 54.36 1qxn s LEU 125 Cb 0.00 -4.49 -0.11 0.00 0.03 0.00 0.00 46.19 41.62 1qxn s LEU 125 CO 0.00 -0.47 1.88 -0.81 0.23 0.00 0.00 176.35 177.18 1qxn n PRO 126 N -1.14 2.35 -4.20 1.29 -0.04 -1.26 -4.69 135.00 127.31 1qxn n PRO 126 Ca 0.06 0.86 -0.14 0.00 -0.04 0.00 0.00 63.50 64.24 1qxn n PRO 126 Cb 0.54 -2.73 -0.10 0.00 -0.04 0.00 0.00 33.50 31.17 1qxn n PRO 126 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1qxn s SER 127 N 3.92 1.56 -0.42 3.54 1.04 -1.26 -0.60 113.70 121.49 1qxn s SER 127 Ca 0.91 -0.90 -0.05 0.00 0.48 0.00 0.00 55.95 56.39 1qxn s SER 127 Cb -0.63 0.01 0.10 0.00 0.10 0.00 0.00 66.02 65.60 1qxn s SER 127 CO 0.48 -0.30 0.23 -0.76 0.98 0.00 0.00 173.24 173.87 1qxn s LEU 128 N -2.74 5.24 -0.04 2.42 1.43 0.21 -4.76 118.68 120.44 1qxn s LEU 128 Ca 0.10 -1.85 0.02 0.00 -1.03 0.00 0.00 54.13 51.37 1qxn s LEU 128 Cb -0.00 -1.89 0.01 0.00 0.03 0.00 0.00 46.19 44.34 1qxn s LEU 128 CO -0.00 -0.56 -0.08 -0.62 0.23 0.00 0.00 176.35 175.32 1qxn s ASP 129 N 2.03 1.19 0.00 2.29 2.15 -1.26 -2.61 116.67 120.46 1qxn s ASP 129 Ca 0.06 -0.18 0.00 0.00 0.43 0.00 0.00 52.55 52.85 1qxn s ASP 129 Cb -0.23 -0.45 0.00 0.00 -0.30 0.00 0.00 42.92 41.93 1qxn s ASP 129 CO -0.02 0.02 0.00 0.54 -0.17 0.00 0.00 175.17 175.54 1qxn n ARG 130 N 3.64 0.00 -2.68 4.34 1.74 -1.26 -4.58 116.66 117.86 1qxn n ARG 130 Ca -0.22 0.00 -0.06 0.00 -0.77 0.00 0.00 57.85 56.80 1qxn n ARG 130 Cb 0.53 0.00 0.01 0.00 -1.02 0.00 0.00 32.46 31.97 1qxn n ARG 130 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 1qxn n SER 131 N 1.46 -7.30 0.30 0.55 7.64 -1.26 -4.97 113.62 110.05 1qxn n SER 131 Ca 0.00 0.61 -0.15 0.00 1.01 0.00 0.00 58.87 60.33 1qxn n SER 131 Cb 0.00 -4.90 -0.08 0.00 -1.01 0.00 0.00 64.21 58.22 1qxn n SER 131 CO 0.00 0.00 0.00 0.45 -3.01 0.00 0.00 175.04 172.48 1qxn h HIS 132 N 1.92 -0.72 -1.60 1.43 3.86 -2.03 -3.46 115.15 114.55 1qxn h HIS 132 Ca 0.00 -0.02 0.10 0.00 -1.16 0.00 0.00 60.37 59.29 1qxn h HIS 132 Cb 0.74 0.24 -0.24 0.00 1.06 0.00 0.00 27.41 29.21 1qxn h HIS 132 CO 0.08 -0.39 0.21 -1.01 0.86 0.00 0.00 177.93 177.68 1qxn s HIS 133 N -5.11 -0.79 -0.04 2.45 3.76 -1.26 -5.04 115.29 109.27 1qxn s HIS 133 Ca -0.15 1.51 0.10 0.00 -0.15 0.00 0.00 55.06 56.37 1qxn s HIS 133 Cb 0.02 0.47 -0.14 0.00 1.11 0.00 0.00 32.58 34.04 1qxn s HIS 133 CO 0.52 -0.39 0.16 1.58 -0.85 0.00 0.00 174.74 175.77 1qxn n HIS 134 N 4.25 0.00 -4.08 1.40 -0.00 -1.26 -5.00 115.22 110.53 1qxn n HIS 134 Ca -0.17 0.00 -0.14 0.00 0.46 0.00 0.00 57.72 57.88 1qxn n HIS 134 Cb 0.56 -0.30 -0.13 0.00 -0.12 0.00 0.00 29.99 30.00 1qxn n HIS 134 CO 0.00 0.00 0.00 -1.01 0.46 0.00 0.00 176.34 175.79 1qxn s HIS 135 N -2.56 0.54 -0.35 1.57 3.76 -1.26 -5.01 115.29 111.98 1qxn s HIS 135 Ca -0.04 -0.33 0.11 0.00 -0.15 0.00 0.00 55.06 54.64 1qxn s HIS 135 Cb 0.05 -0.33 -0.14 0.00 1.11 0.00 0.00 32.58 33.27 1qxn s HIS 135 CO 0.41 -0.06 0.39 1.58 -0.85 0.00 0.00 174.74 176.21 1qxn n HIS 136 N 2.07 0.00 -1.76 1.40 -0.00 -1.26 -5.22 115.22 110.45 1qxn n HIS 136 Ca -0.19 0.00 0.00 0.00 0.46 0.00 0.00 57.72 57.99 1qxn n HIS 136 Cb 0.56 -0.08 0.00 0.00 -0.12 0.00 0.00 29.99 30.35 1qxn n HIS 136 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38