#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qxn s ASP 2 N 0.00 5.70 0.00 0.00 -4.77 -1.26 -5.01 116.67 111.33 1qxn s ASP 2 Ca 0.00 -0.02 0.23 0.00 -3.30 0.00 0.00 52.55 49.46 1qxn s ASP 2 Cb 0.00 -1.16 0.54 0.00 -1.09 0.00 0.00 42.92 41.21 1qxn s ASP 2 CO 0.00 -0.75 1.47 0.23 0.70 0.00 0.00 175.17 176.82 1qxn n MET 3 N -1.99 2.59 0.14 2.11 2.81 -1.26 -4.59 117.12 116.92 1qxn n MET 3 Ca 0.04 -2.44 0.18 0.00 -1.81 0.00 0.00 57.70 53.67 1qxn n MET 3 Cb 0.58 -1.54 0.66 0.00 -0.71 0.00 0.00 33.22 32.21 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 4.49 0.00 1.78 3.03 0.00 -2.02 0.20 103.07 110.55 1qxn h GLY 4 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.16 1qxn h GLY 4 CO 0.00 0.00 -0.72 0.83 0.00 0.00 0.00 176.54 176.65 1qxn h GLU 5 N 0.00 0.21 -0.20 4.80 3.07 -2.00 -2.78 114.58 117.68 1qxn h GLU 5 Ca 0.16 -0.18 -0.02 0.00 -0.50 0.00 0.00 59.36 58.83 1qxn h GLU 5 Cb 1.32 0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 29.26 1qxn h GLU 5 CO -0.00 0.85 0.06 0.87 -1.40 0.00 0.00 179.01 179.38 1qxn h LYS 6 N 0.14 0.31 0.00 2.33 1.79 -0.96 -3.28 116.57 116.90 1qxn h LYS 6 Ca -0.02 -0.07 -0.10 0.00 -2.18 0.00 0.00 60.65 58.29 1qxn h LYS 6 Cb 1.28 -0.04 -0.02 0.00 -1.58 0.00 0.00 32.23 31.87 1qxn h LYS 6 CO 0.11 0.41 -1.32 1.97 -1.08 0.00 0.00 179.45 179.54 1qxn n PHE 7 N -4.80 0.88 0.07 -1.35 1.16 -1.25 -4.18 117.46 108.00 1qxn n PHE 7 Ca -0.04 0.28 -0.12 0.00 -1.87 0.00 0.00 57.45 55.70 1qxn n PHE 7 Cb 0.15 -1.00 -0.05 0.00 -1.61 0.00 0.00 39.48 36.98 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 -0.88 -0.79 5.98 1.82 -1.54 0.49 116.42 121.49 1qxn h ASP 8 Ca -0.10 0.11 0.03 0.00 -0.39 0.00 0.00 57.03 56.68 1qxn h ASP 8 Cb 1.33 0.35 -0.05 0.00 0.68 0.00 0.00 39.33 41.65 1qxn h ASP 8 CO 0.02 -0.37 0.51 0.00 -1.61 0.00 0.00 179.24 177.80 1qxn h ALA 9 N 0.29 1.04 -0.22 -0.78 0.00 -1.76 -1.83 119.26 116.00 1qxn h ALA 9 Ca 0.06 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.86 1qxn h ALA 9 Cb 0.53 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1qxn h ALA 9 CO -0.24 0.34 -0.15 1.15 0.00 0.00 0.00 179.25 180.36 1qxn h THR 10 N 1.01 1.31 -0.34 0.00 2.02 -1.59 -1.47 112.91 113.85 1qxn h THR 10 Ca 0.31 -1.26 0.03 0.00 0.77 0.00 0.00 66.41 66.26 1qxn h THR 10 Cb -0.02 1.65 -0.03 0.00 -1.74 0.00 0.00 68.15 68.01 1qxn h THR 10 CO -0.10 0.39 0.15 0.15 0.37 0.00 0.00 175.52 176.47 1qxn h PHE 11 N 0.19 0.28 0.00 3.16 3.04 0.19 0.29 116.94 124.09 1qxn h PHE 11 Ca 0.04 0.01 -0.03 0.00 3.98 0.00 0.00 57.97 61.98 1qxn h PHE 11 Cb 0.67 -0.07 -0.00 0.00 2.56 0.00 0.00 35.95 39.10 1qxn h PHE 11 CO 0.07 0.14 -0.15 -0.22 -2.02 0.00 0.00 178.31 176.13 1qxn h LYS 12 N 0.32 0.00 -0.16 1.11 3.11 -1.35 -0.87 116.57 118.73 1qxn h LYS 12 Ca 0.15 0.00 -0.20 0.00 -2.81 0.00 0.00 60.65 57.78 1qxn h LYS 12 Cb 0.08 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 31.32 1qxn h LYS 12 CO -0.12 0.15 -0.69 0.00 -2.81 0.00 0.00 179.45 175.98 1qxn h ALA 13 N 1.85 0.30 -0.00 5.00 0.00 0.07 -2.25 119.26 124.23 1qxn h ALA 13 Ca -0.00 -0.57 -0.00 0.00 0.00 0.00 0.00 54.91 54.34 1qxn h ALA 13 Cb 0.35 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1qxn h ALA 13 CO 0.02 0.62 -0.01 1.96 0.00 0.00 0.00 179.25 181.84 1qxn h GLN 14 N 0.47 0.01 -0.57 0.00 4.20 -0.59 -3.15 115.11 115.48 1qxn h GLN 14 Ca -0.04 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.64 1qxn h GLN 14 Cb 1.32 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 29.07 1qxn h GLN 14 CO 0.14 0.63 0.25 0.28 -0.67 0.00 0.00 178.83 179.46 1qxn h VAL 15 N -0.60 1.20 -0.00 -0.54 2.07 -1.27 -2.10 116.25 115.00 1qxn h VAL 15 Ca -0.00 -0.58 -0.04 0.00 0.82 0.00 0.00 66.70 66.90 1qxn h VAL 15 Cb 0.63 0.49 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 1qxn h VAL 15 CO 0.00 0.24 -0.20 0.11 0.02 0.00 0.00 177.57 177.73 1qxn h LYS 16 N 0.80 0.01 0.00 1.57 1.57 -1.47 -1.24 116.57 117.81 1qxn h LYS 16 Ca 0.20 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.94 1qxn h LYS 16 Cb 0.12 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.42 1qxn h LYS 16 CO -0.02 0.21 -0.17 0.00 -0.57 0.00 0.00 179.45 178.90 1qxn h ALA 17 N 1.79 1.43 -0.00 3.86 0.00 -1.33 -0.50 119.26 124.50 1qxn h ALA 17 Ca -0.00 -0.15 -0.14 0.00 0.00 0.00 0.00 54.91 54.61 1qxn h ALA 17 Cb 0.37 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 1qxn h ALA 17 CO 0.03 0.21 -0.68 0.00 0.00 0.00 0.00 179.25 178.80 1qxn h ALA 18 N 1.83 0.87 0.00 0.00 0.00 -1.22 -0.13 119.26 120.61 1qxn h ALA 18 Ca -0.00 -0.62 -0.07 0.00 0.00 0.00 0.00 54.91 54.21 1qxn h ALA 18 Cb 0.36 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1qxn h ALA 18 CO 0.02 0.85 -0.35 0.87 0.00 0.00 0.00 179.25 180.64 1qxn h LYS 19 N 0.01 0.00 0.00 0.00 1.57 -1.19 -3.14 116.57 113.83 1qxn h LYS 19 Ca -0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1qxn h LYS 19 Cb 1.21 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.52 1qxn h LYS 19 CO 0.09 0.35 -0.39 0.00 -0.57 0.00 0.00 179.45 178.93 1qxn h ALA 20 N 1.65 0.79 0.00 3.86 0.00 -0.57 -3.33 119.26 121.67 1qxn h ALA 20 Ca -0.00 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 1qxn h ALA 20 Cb 1.12 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 1qxn h ALA 20 CO 0.05 0.00 -0.23 0.22 0.00 0.00 0.00 179.25 179.28 1qxn h ASP 21 N 0.00 0.00 -0.69 0.00 3.58 -0.98 -3.46 116.42 114.88 1qxn h ASP 21 Ca 0.00 0.00 -0.67 0.00 0.42 0.00 0.00 57.03 56.78 1qxn h ASP 21 Cb 0.94 0.00 -0.13 0.00 1.72 0.00 0.00 39.33 41.86 1qxn h ASP 21 CO 0.00 0.23 -0.51 -0.04 -2.88 0.00 0.00 179.24 176.04 1qxn s MET 22 N -3.69 2.17 -0.41 0.28 -1.94 -1.25 -5.04 119.30 109.42 1qxn s MET 22 Ca 0.00 -2.38 -0.26 0.00 -1.71 0.00 0.00 55.69 51.34 1qxn s MET 22 Cb 0.11 -1.42 0.02 0.00 2.01 0.00 0.00 34.83 35.55 1qxn s MET 22 CO 0.64 -0.38 0.96 0.08 -0.01 0.00 0.00 175.02 176.31 1qxn s VAL 23 N -2.92 4.49 -0.64 -6.03 1.01 -1.19 -4.81 120.40 110.32 1qxn s VAL 23 Ca 0.08 1.07 -0.28 0.00 0.00 0.00 0.00 61.98 62.85 1qxn s VAL 23 Cb 0.02 -4.41 0.02 0.00 0.00 0.00 0.00 36.38 32.01 1qxn s VAL 23 CO 0.04 -0.70 1.33 -0.04 0.00 0.00 0.00 175.10 175.74 1qxn s MET 24 N 3.70 3.28 -0.06 2.72 -1.94 -1.26 -0.07 119.30 125.67 1qxn s MET 24 Ca 0.39 0.15 0.02 0.00 -1.71 0.00 0.00 55.69 54.54 1qxn s MET 24 Cb -0.11 -4.13 -0.03 0.00 2.01 0.00 0.00 34.83 32.57 1qxn s MET 24 CO 0.23 -2.00 -0.10 -0.51 -0.01 0.00 0.00 175.02 172.63 1qxn s LEU 25 N 5.83 2.97 0.34 -0.03 1.43 0.88 -4.78 118.68 125.32 1qxn s LEU 25 Ca 0.44 -0.10 -0.20 0.00 -1.03 0.00 0.00 54.13 53.23 1qxn s LEU 25 Cb -0.09 -1.63 -0.10 0.00 0.03 0.00 0.00 46.19 44.40 1qxn s LEU 25 CO 0.21 0.35 0.86 -0.44 0.23 0.00 0.00 176.35 177.56 1qxn s SER 26 N -0.73 7.01 0.14 2.29 0.01 -1.26 -1.36 113.70 119.80 1qxn s SER 26 Ca 0.11 1.58 -0.16 0.00 1.31 0.00 0.00 55.95 58.79 1qxn s SER 26 Cb -0.11 -2.49 0.08 0.00 0.21 0.00 0.00 66.02 63.72 1qxn s SER 26 CO 0.01 -0.19 1.10 -2.65 0.41 0.00 0.00 173.24 171.92 1qxn n PRO 27 N -0.06 -0.22 -0.18 12.44 -0.02 -1.26 -0.37 135.00 145.33 1qxn n PRO 27 Ca 0.03 1.08 -0.03 0.00 -2.02 0.00 0.00 63.50 62.56 1qxn n PRO 27 Cb 0.52 -1.60 0.16 0.00 -0.02 0.00 0.00 33.50 32.56 1qxn n PRO 27 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 1qxn h LYS 28 N 0.00 0.94 -0.23 -0.52 1.57 -1.97 0.34 116.57 116.69 1qxn h LYS 28 Ca 0.19 -0.18 -0.11 0.00 -1.87 0.00 0.00 60.65 58.68 1qxn h LYS 28 Cb 0.37 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.52 1qxn h LYS 28 CO -0.69 0.80 -0.34 -0.44 -0.57 0.00 0.00 179.45 178.21 1qxn h ASP 29 N 0.91 0.51 -0.07 0.86 3.32 -1.07 -0.25 116.42 120.63 1qxn h ASP 29 Ca 0.21 -0.20 -0.05 0.00 0.02 0.00 0.00 57.03 57.00 1qxn h ASP 29 Cb 0.25 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 39.66 1qxn h ASP 29 CO -0.01 0.81 -0.16 0.00 -1.72 0.00 0.00 179.24 178.16 1qxn h ALA 30 N 1.22 0.11 -0.23 3.45 0.00 -0.53 -3.16 119.26 120.12 1qxn h ALA 30 Ca 0.05 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1qxn h ALA 30 Cb 0.79 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 1qxn h ALA 30 CO 0.06 0.03 0.15 -0.92 0.00 0.00 0.00 179.25 178.57 1qxn h TYR 31 N -0.26 0.29 0.11 0.00 3.20 -0.20 -0.76 116.97 119.34 1qxn h TYR 31 Ca -0.00 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.88 1qxn h TYR 31 Cb 0.76 -0.10 -0.01 0.00 1.54 0.00 0.00 36.73 38.92 1qxn h TYR 31 CO 0.12 0.18 -0.11 -0.22 -1.64 0.00 0.00 178.16 176.49 1qxn h LYS 32 N 0.31 -0.23 0.00 1.82 1.63 -1.00 -0.61 116.57 118.48 1qxn h LYS 32 Ca 0.08 0.02 -0.11 0.00 -0.85 0.00 0.00 60.65 59.79 1qxn h LYS 32 Cb -0.03 0.05 -0.02 0.00 -0.60 0.00 0.00 32.23 31.63 1qxn h LYS 32 CO -0.02 -0.15 -0.51 1.37 -3.45 0.00 0.00 179.45 176.69 1qxn h LEU 33 N -0.24 0.00 0.46 5.20 8.10 -1.48 -2.88 115.31 124.47 1qxn h LEU 33 Ca 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 57.97 1qxn h LEU 33 Cb 0.23 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.45 1qxn h LEU 33 CO -0.02 0.51 -0.22 -0.07 -4.11 0.00 0.00 178.44 174.53 1qxn h LEU 34 N 0.00 -0.53 -0.57 0.17 3.38 -0.73 -0.08 115.31 116.94 1qxn h LEU 34 Ca -0.01 -0.05 -0.04 0.00 0.09 0.00 0.00 57.88 57.88 1qxn h LEU 34 Cb 1.11 0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.99 1qxn h LEU 34 CO 0.07 -0.27 -0.18 0.06 0.09 0.00 0.00 178.44 178.21 1qxn h GLN 35 N -0.77 0.00 0.00 1.13 3.07 -1.18 -3.24 115.11 114.11 1qxn h GLN 35 Ca -0.06 0.00 -0.14 0.00 0.09 0.00 0.00 58.65 58.54 1qxn h GLN 35 Cb 0.55 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.08 1qxn h GLN 35 CO 0.10 0.18 -1.62 -1.91 0.09 0.00 0.00 178.83 175.67 1qxn n GLU 36 N -3.21 0.64 -3.75 0.06 2.13 -1.09 -4.66 120.64 110.76 1qxn n GLU 36 Ca 0.02 0.08 -0.30 0.00 0.66 0.00 0.00 57.16 57.62 1qxn n GLU 36 Cb 0.51 -1.71 -0.14 0.00 0.27 0.00 0.00 31.44 30.37 1qxn n GLU 36 CO 0.00 0.00 0.00 -0.80 -0.41 0.00 0.00 177.13 175.92 1qxn s ASN 37 N -5.40 3.88 0.00 4.31 0.01 -0.05 -4.97 114.94 112.72 1qxn s ASN 37 Ca -0.05 -2.26 0.01 0.00 -0.71 0.00 0.00 52.86 49.85 1qxn s ASN 37 Cb 0.09 -1.04 0.04 0.00 0.41 0.00 0.00 41.25 40.75 1qxn s ASN 37 CO 0.83 -0.33 0.48 -0.81 -1.51 0.00 0.00 177.10 175.76 1qxn n PRO 38 N 4.03 0.44 -0.02 -0.60 -0.04 -1.24 -0.69 135.00 136.88 1qxn n PRO 38 Ca 0.05 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.44 1qxn n PRO 38 Cb 0.38 -1.02 -0.13 0.00 -0.04 0.00 0.00 33.50 32.68 1qxn n PRO 38 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1qxn n ASP 39 N -0.52 0.79 -4.52 3.54 2.03 -1.26 -4.62 116.55 111.98 1qxn n ASP 39 Ca 0.00 0.37 -0.42 0.00 0.52 0.00 0.00 54.79 55.27 1qxn n ASP 39 Cb 0.00 0.08 -0.03 0.00 -0.72 0.00 0.00 41.12 40.45 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 -2.65 3.99 0.14 5.18 1.01 0.13 -3.73 121.20 125.27 1qxn s ILE 40 Ca -0.05 0.18 -0.10 0.00 0.00 0.00 0.00 60.65 60.68 1qxn s ILE 40 Cb 0.08 -4.80 -0.06 0.00 0.01 0.00 0.00 42.46 37.69 1qxn s ILE 40 CO 0.82 -1.63 0.47 -0.89 0.00 0.00 0.00 174.94 173.71 1qxn s THR 41 N 4.99 5.01 -0.21 2.92 2.01 0.21 -4.49 115.64 126.07 1qxn s THR 41 Ca 0.31 0.50 -0.10 0.00 0.31 0.00 0.00 61.69 62.71 1qxn s THR 41 Cb -0.11 -3.66 -0.05 0.00 0.01 0.00 0.00 72.50 68.69 1qxn s THR 41 CO 0.15 0.16 0.13 -0.22 -0.69 0.00 0.00 174.62 174.15 1qxn s LEU 42 N -2.22 4.10 -0.25 4.42 2.96 -1.06 -1.66 118.68 124.97 1qxn s LEU 42 Ca 0.38 0.16 -0.05 0.00 -0.22 0.00 0.00 54.13 54.40 1qxn s LEU 42 Cb -0.13 -2.07 -0.01 0.00 0.50 0.00 0.00 46.19 44.48 1qxn s LEU 42 CO 0.20 0.14 0.02 -0.63 -1.32 0.00 0.00 176.35 174.76 1qxn s ILE 43 N 0.59 3.76 -0.24 6.68 1.01 0.51 -2.48 121.20 131.04 1qxn s ILE 43 Ca 0.07 -0.50 -0.09 0.00 0.00 0.00 0.00 60.65 60.12 1qxn s ILE 43 Cb -0.12 -2.81 -0.04 0.00 0.01 0.00 0.00 42.46 39.50 1qxn s ILE 43 CO 0.00 0.28 0.12 -0.62 0.00 0.00 0.00 174.94 174.73 1qxn s ASP 44 N 1.51 5.74 -0.53 3.58 2.15 -1.06 -0.18 116.67 127.88 1qxn s ASP 44 Ca 0.05 0.00 -0.06 0.00 0.43 0.00 0.00 52.55 52.96 1qxn s ASP 44 Cb -0.15 -2.03 0.14 0.00 -0.30 0.00 0.00 42.92 40.57 1qxn s ASP 44 CO 0.00 0.04 0.37 0.68 -0.17 0.00 0.00 175.17 176.10 1qxn s VAL 45 N 1.16 3.97 0.15 1.11 -7.23 0.05 -2.10 120.40 117.51 1qxn s VAL 45 Ca 0.06 -2.22 -0.12 0.00 -1.81 0.00 0.00 61.98 57.89 1qxn s VAL 45 Cb -0.14 -3.62 0.01 0.00 0.56 0.00 0.00 36.38 33.19 1qxn s VAL 45 CO 0.05 -0.80 0.33 -0.60 -0.31 0.00 0.00 175.10 173.77 1qxn s ARG 46 N 0.83 1.13 0.21 4.82 6.06 -1.26 -4.46 118.95 126.28 1qxn s ARG 46 Ca 0.10 -1.00 -0.30 0.00 -2.50 0.00 0.00 55.73 52.04 1qxn s ARG 46 Cb -0.22 0.41 -0.08 0.00 0.06 0.00 0.00 34.95 35.12 1qxn s ARG 46 CO -0.03 -0.43 1.08 0.34 -2.50 0.00 0.00 175.30 173.76 1qxn s ASP 47 N -2.90 7.32 0.52 -2.12 -1.08 -1.26 -4.29 116.67 112.86 1qxn s ASP 47 Ca 0.11 2.11 0.17 0.00 -0.52 0.00 0.00 52.55 54.42 1qxn s ASP 47 Cb 0.02 -2.61 1.29 0.00 -1.46 0.00 0.00 42.92 40.16 1qxn s ASP 47 CO -0.05 -0.15 2.14 1.55 0.52 0.00 0.00 175.17 179.18 1qxn h PRO 48 N 4.70 0.00 0.09 4.34 0.13 -1.98 0.31 132.00 139.60 1qxn h PRO 48 Ca -0.45 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.42 1qxn h PRO 48 Cb 1.21 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.35 1qxn h PRO 48 CO 0.70 0.00 -1.15 0.22 -0.23 0.00 0.00 178.00 177.54 1qxn h ASP 49 N 0.00 0.55 -0.24 1.44 3.58 -1.99 -1.39 116.42 118.37 1qxn h ASP 49 Ca 0.02 -0.52 -0.08 0.00 0.42 0.00 0.00 57.03 56.87 1qxn h ASP 49 Cb 0.08 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 40.93 1qxn h ASP 49 CO -0.00 1.37 -0.10 -0.33 -2.88 0.00 0.00 179.24 177.29 1qxn h GLU 50 N 0.16 0.64 -0.24 0.28 5.08 -1.71 -0.70 114.58 118.09 1qxn h GLU 50 Ca -0.13 -0.19 -0.07 0.00 -1.00 0.00 0.00 59.36 57.97 1qxn h GLU 50 Cb 1.84 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 31.01 1qxn h GLU 50 CO 0.20 0.73 -0.15 -0.07 -1.00 0.00 0.00 179.01 178.72 1qxn h LEU 51 N 0.59 0.40 -0.11 1.33 4.07 -0.31 0.12 115.31 121.39 1qxn h LEU 51 Ca 0.11 -0.10 -0.18 0.00 0.08 0.00 0.00 57.88 57.78 1qxn h LEU 51 Cb 0.53 -0.11 0.01 0.00 1.08 0.00 0.00 40.66 42.17 1qxn h LEU 51 CO 0.03 0.57 -0.64 0.11 -1.08 0.00 0.00 178.44 177.44 1qxn h LYS 52 N 0.38 0.63 0.06 1.13 1.57 -0.45 -1.80 116.57 118.09 1qxn h LYS 52 Ca 0.07 -0.53 -0.14 0.00 -1.87 0.00 0.00 60.65 58.19 1qxn h LYS 52 Cb 0.49 0.11 0.01 0.00 0.08 0.00 0.00 32.23 32.92 1qxn h LYS 52 CO 0.03 1.15 -0.57 0.00 -0.57 0.00 0.00 179.45 179.49 1qxn h ALA 53 N 0.49 -0.01 0.00 3.86 0.00 -0.93 -3.39 119.26 119.28 1qxn h ALA 53 Ca -0.05 -0.60 -0.35 0.00 0.00 0.00 0.00 54.91 53.91 1qxn h ALA 53 Cb 1.28 0.05 -0.07 0.00 0.00 0.00 0.00 17.79 19.06 1qxn h ALA 53 CO 0.13 0.28 -2.33 -1.33 0.00 0.00 0.00 179.25 176.00 1qxn n MET 54 N -4.27 0.77 0.00 0.00 2.81 0.40 -4.94 117.12 111.89 1qxn n MET 54 Ca -0.12 0.06 0.00 0.00 -1.81 0.00 0.00 57.70 55.83 1qxn n MET 54 Cb 0.69 -1.48 0.00 0.00 -0.71 0.00 0.00 33.22 31.72 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 2.08 0.93 3.22 3.03 0.00 -0.68 -4.87 105.19 108.90 1qxn n GLY 55 Ca -0.36 -2.28 -0.11 0.00 0.00 0.00 0.00 46.02 43.27 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 -1.09 0.77 0.29 1.61 -2.85 -0.80 -4.46 119.74 113.22 1qxn s LYS 56 Ca 0.00 -0.63 -0.29 0.00 -1.00 0.00 0.00 55.97 54.05 1qxn s LYS 56 Cb 0.00 0.33 -0.10 0.00 -2.06 0.00 0.00 37.83 35.99 1qxn s LYS 56 CO 0.00 -0.24 1.39 -1.25 0.10 0.00 0.00 175.35 175.35 1qxn s PRO 57 N -2.77 4.29 -0.77 1.78 0.04 -1.26 0.76 135.00 137.07 1qxn s PRO 57 Ca -0.03 2.29 -0.02 0.00 0.04 0.00 0.00 61.00 63.28 1qxn s PRO 57 Cb -0.00 -3.08 0.19 0.00 0.04 0.00 0.00 34.50 31.65 1qxn s PRO 57 CO -0.05 -0.34 0.62 0.34 0.04 0.00 0.00 177.00 177.61 1qxn s ASP 58 N -0.03 5.59 0.32 6.66 2.15 0.97 -4.72 116.67 127.62 1qxn s ASP 58 Ca 0.54 -3.36 0.08 0.00 0.43 0.00 0.00 52.55 50.25 1qxn s ASP 58 Cb -0.41 -1.87 -0.04 0.00 -0.30 0.00 0.00 42.92 40.29 1qxn s ASP 58 CO 0.49 -0.26 0.11 0.68 -0.17 0.00 0.00 175.17 176.02 1qxn s VAL 59 N -0.80 3.12 0.24 1.11 -7.23 -1.26 -4.76 120.40 110.81 1qxn s VAL 59 Ca 0.23 -1.75 -0.05 0.00 -1.81 0.00 0.00 61.98 58.60 1qxn s VAL 59 Cb -0.13 -2.95 0.20 0.00 0.56 0.00 0.00 36.38 34.06 1qxn s VAL 59 CO -0.09 -0.22 1.80 0.07 -0.31 0.00 0.00 175.10 176.34 1qxn h LYS 60 N 1.63 0.70 -2.78 4.82 2.10 -1.96 -3.26 116.57 117.81 1qxn h LYS 60 Ca -0.44 -0.04 -0.61 0.00 -2.00 0.00 0.00 60.65 57.56 1qxn h LYS 60 Cb 1.25 -0.16 -0.42 0.00 -0.90 0.00 0.00 32.23 32.01 1qxn h LYS 60 CO 0.63 0.46 -0.59 0.27 -2.00 0.00 0.00 179.45 178.22 1qxn n ASN 61 N -4.79 3.20 -4.25 7.07 6.94 -1.26 -5.05 115.26 117.11 1qxn n ASN 61 Ca 0.13 -3.28 -0.33 0.00 -0.02 0.00 0.00 54.58 51.08 1qxn n ASN 61 Cb 0.29 -0.73 -0.15 0.00 -2.36 0.00 0.00 39.78 36.82 1qxn n ASN 61 CO 0.00 0.00 0.00 -0.47 -1.03 0.00 0.00 177.26 175.76 1qxn s TYR 62 N -1.78 2.75 -0.14 -2.53 5.04 -1.23 -2.55 117.35 116.91 1qxn s TYR 62 Ca 0.30 -1.06 0.02 0.00 -2.44 0.00 0.00 57.07 53.89 1qxn s TYR 62 Cb 0.02 -1.86 0.01 0.00 0.35 0.00 0.00 41.96 40.48 1qxn s TYR 62 CO -0.12 -0.47 -0.19 0.15 -1.34 0.00 0.00 175.55 173.58 1qxn s LYS 63 N 0.75 2.70 -0.11 4.97 1.02 -1.03 -5.01 119.74 123.02 1qxn s LYS 63 Ca -0.07 -0.73 -0.15 0.00 0.02 0.00 0.00 55.97 55.04 1qxn s LYS 63 Cb -0.16 -2.27 -0.05 0.00 -0.52 0.00 0.00 37.83 34.84 1qxn s LYS 63 CO 0.01 -0.09 0.36 -1.58 -0.92 0.00 0.00 175.35 173.12 1qxn s HIS 64 N 1.04 3.54 0.10 3.18 5.65 -1.26 -2.57 115.29 124.97 1qxn s HIS 64 Ca -0.03 0.76 0.04 0.00 0.25 0.00 0.00 55.06 56.08 1qxn s HIS 64 Cb -0.15 -2.36 -0.04 0.00 -1.18 0.00 0.00 32.58 28.86 1qxn s HIS 64 CO -0.05 0.34 0.04 -1.64 -0.65 0.00 0.00 174.74 172.78 1qxn s MET 65 N 0.06 2.69 -0.10 2.88 -1.94 -0.89 -4.98 119.30 117.02 1qxn s MET 65 Ca 0.20 -0.81 -0.06 0.00 -1.71 0.00 0.00 55.69 53.32 1qxn s MET 65 Cb -0.14 -2.61 -0.24 0.00 2.01 0.00 0.00 34.83 33.85 1qxn s MET 65 CO 0.08 0.54 3.55 0.43 -0.01 0.00 0.00 175.02 179.60 1qxn n SER 66 N 0.38 5.47 0.00 3.03 7.64 -1.26 -4.23 113.62 124.66 1qxn n SER 66 Ca -0.10 -2.53 0.00 0.00 1.01 0.00 0.00 58.87 57.26 1qxn n SER 66 Cb 0.52 -1.42 0.00 0.00 -1.01 0.00 0.00 64.21 62.31 1qxn n SER 66 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1qxn n ARG 67 N 2.45 0.00 0.00 1.43 1.74 -1.26 -1.07 116.66 119.95 1qxn n ARG 67 Ca 0.45 0.00 0.11 0.00 -0.77 0.00 0.00 57.85 57.64 1qxn n ARG 67 Cb 0.87 0.00 0.02 0.00 -1.02 0.00 0.00 32.46 32.33 1qxn n ARG 67 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1qxn n GLY 68 N 0.00 0.28 0.88 -0.13 0.00 -1.26 -3.96 105.19 101.00 1qxn n GLY 68 Ca 0.00 -0.64 0.01 0.00 0.00 0.00 0.00 46.02 45.39 1qxn n GLY 68 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1qxn n LYS 69 N 0.34 1.74 -0.13 1.61 4.81 -0.23 -4.58 118.16 121.71 1qxn n LYS 69 Ca 0.10 -3.22 -0.11 0.00 -0.87 0.00 0.00 58.31 54.22 1qxn n LYS 69 Cb 0.49 -1.72 -0.02 0.00 0.02 0.00 0.00 35.03 33.80 1qxn n LYS 69 CO 0.00 0.00 0.00 1.25 1.17 0.00 0.00 177.40 179.82 1qxn h LEU 70 N 0.99 0.68 -0.09 3.14 5.85 -1.74 -2.69 115.31 121.45 1qxn h LEU 70 Ca 0.12 -0.32 0.03 0.00 0.84 0.00 0.00 57.88 58.54 1qxn h LEU 70 Cb 1.35 -0.18 -0.06 0.00 0.37 0.00 0.00 40.66 42.14 1qxn h LEU 70 CO 0.21 0.84 -0.54 -0.33 -0.34 0.00 0.00 178.44 178.28 1qxn h GLU 71 N 0.51 -0.59 0.00 1.25 3.07 -1.89 0.14 114.58 117.07 1qxn h GLU 71 Ca 0.11 0.04 0.00 0.00 -0.50 0.00 0.00 59.36 59.01 1qxn h GLU 71 Cb 0.50 0.13 0.00 0.00 -0.84 0.00 0.00 28.75 28.55 1qxn h GLU 71 CO 0.02 -0.39 0.00 -1.35 -1.40 0.00 0.00 179.01 175.89 1qxn h PRO 72 N -0.61 0.00 0.00 2.33 0.11 -1.91 -2.92 132.00 129.00 1qxn h PRO 72 Ca 0.02 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.13 1qxn h PRO 72 Cb 0.69 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.80 1qxn h PRO 72 CO -0.41 0.00 -0.67 -0.07 -0.21 0.00 0.00 178.00 176.64 1qxn h LEU 73 N 0.00 0.00 0.15 2.35 -0.00 -0.97 -3.35 115.31 113.49 1qxn h LEU 73 Ca 0.00 -0.20 0.01 0.00 -0.00 0.00 0.00 57.88 57.69 1qxn h LEU 73 Cb 0.51 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.15 1qxn h LEU 73 CO 0.00 0.10 -0.16 0.25 -0.00 0.00 0.00 178.44 178.63 1qxn h LEU 74 N 0.00 -0.43 -1.22 1.67 5.85 -0.55 -0.01 115.31 120.63 1qxn h LEU 74 Ca 0.00 0.04 -0.08 0.00 0.84 0.00 0.00 57.88 58.68 1qxn h LEU 74 Cb 0.77 0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.94 1qxn h LEU 74 CO 0.00 -0.24 -0.38 0.00 -0.34 0.00 0.00 178.44 177.48 1qxn h ALA 75 N 0.47 1.31 -0.00 1.25 0.00 -1.75 -2.62 119.26 117.92 1qxn h ALA 75 Ca 0.01 -0.35 -0.17 0.00 0.00 0.00 0.00 54.91 54.40 1qxn h ALA 75 Cb 0.33 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1qxn h ALA 75 CO -0.05 0.48 -0.79 0.87 0.00 0.00 0.00 179.25 179.76 1qxn h LYS 76 N 0.00 0.03 0.15 0.00 1.57 -1.56 -3.23 116.57 113.53 1qxn h LYS 76 Ca -0.00 -0.03 -0.30 0.00 -1.87 0.00 0.00 60.65 58.45 1qxn h LYS 76 Cb 0.70 0.01 0.02 0.00 0.08 0.00 0.00 32.23 33.04 1qxn h LYS 76 CO 0.05 0.81 -1.28 0.77 -0.57 0.00 0.00 179.45 179.22 1qxn h SER 77 N 0.02 0.70 0.00 0.86 0.02 -0.88 -3.49 113.55 110.78 1qxn h SER 77 Ca -0.01 -0.70 0.00 0.00 -0.84 0.00 0.00 61.79 60.24 1qxn h SER 77 Cb 1.40 -0.22 0.00 0.00 0.14 0.00 0.00 62.40 63.71 1qxn h SER 77 CO 0.11 1.52 0.00 0.61 -1.14 0.00 0.00 176.83 177.93 1qxn n GLY 78 N 1.47 0.56 3.08 -3.77 0.00 -1.00 -5.12 105.19 100.42 1qxn n GLY 78 Ca -0.12 -0.70 -0.15 0.00 0.00 0.00 0.00 46.02 45.04 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 0.00 2.23 -0.01 0.99 1.43 -1.25 -5.05 118.68 117.01 1qxn s LEU 79 Ca 0.00 -0.51 0.02 0.00 -1.03 0.00 0.00 54.13 52.61 1qxn s LEU 79 Cb 0.00 -0.30 -0.00 0.00 0.03 0.00 0.00 46.19 45.92 1qxn s LEU 79 CO 0.00 -0.12 -0.07 -0.62 0.23 0.00 0.00 176.35 175.77 1qxn s ASP 80 N -1.42 0.86 0.00 2.29 2.15 -1.26 -4.98 116.67 114.31 1qxn s ASP 80 Ca -0.06 -0.13 0.06 0.00 0.43 0.00 0.00 52.55 52.85 1qxn s ASP 80 Cb -0.09 -0.16 0.36 0.00 -0.30 0.00 0.00 42.92 42.73 1qxn s ASP 80 CO 0.01 0.06 0.87 -2.65 -0.17 0.00 0.00 175.17 173.30 1qxn n PRO 81 N 3.10 0.17 0.00 4.34 -0.02 -1.26 -0.70 135.00 140.63 1qxn n PRO 81 Ca -0.15 0.04 0.11 0.00 -2.02 0.00 0.00 63.50 61.48 1qxn n PRO 81 Cb 0.56 -1.50 0.08 0.00 -0.02 0.00 0.00 33.50 32.63 1qxn n PRO 81 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1qxn n GLU 82 N -1.05 0.88 -3.21 -0.52 -0.58 -1.26 -2.19 120.64 112.70 1qxn n GLU 82 Ca 0.04 -0.68 -0.41 0.00 -0.42 0.00 0.00 57.16 55.69 1qxn n GLU 82 Cb 0.03 -1.49 -0.08 0.00 -0.57 0.00 0.00 31.44 29.34 1qxn n GLU 82 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 1qxn s LYS 83 N -2.59 3.73 0.39 3.49 1.02 0.13 -4.79 119.74 121.13 1qxn s LYS 83 Ca 0.18 -0.01 -0.27 0.00 0.02 0.00 0.00 55.97 55.89 1qxn s LYS 83 Cb 0.18 -3.77 -0.10 0.00 -0.52 0.00 0.00 37.83 33.62 1qxn s LYS 83 CO 0.61 -0.60 1.38 -2.14 -0.92 0.00 0.00 175.35 173.69 1qxn s PRO 84 N 2.44 4.01 0.02 -1.68 0.02 -1.24 -4.60 135.00 133.97 1qxn s PRO 84 Ca 0.20 2.35 0.01 0.00 0.02 0.00 0.00 61.00 63.58 1qxn s PRO 84 Cb -0.15 -2.85 -0.01 0.00 0.02 0.00 0.00 34.50 31.50 1qxn s PRO 84 CO 0.13 -0.52 -0.04 0.14 -0.33 0.00 0.00 177.00 176.38 1qxn s VAL 85 N -1.18 0.22 0.02 3.83 -7.23 0.23 -0.62 120.40 115.67 1qxn s VAL 85 Ca 0.55 -0.64 0.09 0.00 -1.81 0.00 0.00 61.98 60.17 1qxn s VAL 85 Cb -0.42 -0.29 -0.03 0.00 0.56 0.00 0.00 36.38 36.20 1qxn s VAL 85 CO 0.55 -0.27 -0.26 0.54 -0.31 0.00 0.00 175.10 175.35 1qxn s VAL 86 N -0.92 2.13 -0.21 1.32 0.11 -0.67 -1.05 120.40 121.12 1qxn s VAL 86 Ca -0.08 -1.29 -0.08 0.00 -2.93 0.00 0.00 61.98 57.59 1qxn s VAL 86 Cb -0.07 -1.79 -0.04 0.00 -1.53 0.00 0.00 36.38 32.95 1qxn s VAL 86 CO -0.00 0.44 0.09 0.68 -3.33 0.00 0.00 175.10 172.98 1qxn s VAL 87 N -0.74 4.91 0.14 2.04 -7.23 0.69 -0.36 120.40 119.85 1qxn s VAL 87 Ca 0.11 0.02 0.08 0.00 -1.81 0.00 0.00 61.98 60.38 1qxn s VAL 87 Cb -0.10 -3.25 -0.04 0.00 0.56 0.00 0.00 36.38 33.55 1qxn s VAL 87 CO 0.01 0.41 -0.09 0.12 -0.31 0.00 0.00 175.10 175.24 1qxn s PHE 88 N 0.70 2.70 -0.16 2.82 5.36 0.74 -2.10 117.98 128.04 1qxn s PHE 88 Ca 0.05 -0.19 0.00 0.00 -0.96 0.00 0.00 56.93 55.83 1qxn s PHE 88 Cb -0.13 -1.37 0.00 0.00 -0.34 0.00 0.00 43.02 41.18 1qxn s PHE 88 CO 0.02 0.46 0.00 0.00 -1.46 0.00 0.00 175.22 174.24 1qxn n LYS 90 N 0.00 1.04 0.00 0.00 4.81 -1.26 0.15 118.16 122.90 1qxn n LYS 90 Ca 0.00 -3.21 0.00 0.00 -0.87 0.00 0.00 58.31 54.23 1qxn n LYS 90 Cb 0.00 -1.46 0.00 0.00 0.02 0.00 0.00 35.03 33.59 1qxn n LYS 90 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 1qxn n THR 91 N 0.14 0.00 0.00 3.15 -1.04 -1.26 -4.97 114.28 110.29 1qxn n THR 91 Ca 0.18 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.19 1qxn n THR 91 Cb 0.72 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.23 1qxn n THR 91 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1qxn n ALA 92 N -0.01 0.00 0.10 2.41 0.00 -1.26 -4.72 120.51 117.02 1qxn n ALA 92 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.32 1qxn n ALA 92 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.40 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 0.00 -0.41 0.00 0.00 0.00 -1.96 0.75 119.26 117.64 1qxn h ALA 93 Ca 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 1qxn h ALA 93 Cb 0.00 0.42 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1qxn h ALA 93 CO 0.00 -0.78 -0.22 -0.09 0.00 0.00 0.00 179.25 178.15 1qxn h ARG 94 N -0.44 0.00 0.24 0.00 9.65 -1.93 -0.84 114.38 121.06 1qxn h ARG 94 Ca 0.04 0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.91 1qxn h ARG 94 Cb 0.49 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.07 1qxn h ARG 94 CO -0.17 0.22 -0.12 0.00 2.80 0.00 0.00 179.97 182.71 1qxn h ALA 95 N 1.78 -0.32 -0.71 2.80 0.00 -1.80 0.17 119.26 121.18 1qxn h ALA 95 Ca -0.00 -0.18 0.02 0.00 0.00 0.00 0.00 54.91 54.75 1qxn h ALA 95 Cb 0.95 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.82 1qxn h ALA 95 CO 0.03 -0.50 0.47 0.00 0.00 0.00 0.00 179.25 179.24 1qxn h ALA 96 N -0.06 1.56 -0.38 0.00 0.00 -0.80 0.21 119.26 119.78 1qxn h ALA 96 Ca -0.03 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.73 1qxn h ALA 96 Cb 0.48 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1qxn h ALA 96 CO 0.05 0.38 -0.19 -0.07 0.00 0.00 0.00 179.25 179.43 1qxn h LEU 97 N 0.89 0.72 -0.02 0.00 -0.00 -1.01 0.95 115.31 116.84 1qxn h LEU 97 Ca 0.27 -0.24 -0.05 0.00 -0.00 0.00 0.00 57.88 57.87 1qxn h LEU 97 Cb -0.01 -0.19 0.00 0.00 -0.00 0.00 0.00 40.66 40.46 1qxn h LEU 97 CO -0.07 0.90 -0.18 0.00 -0.00 0.00 0.00 178.44 179.09 1qxn h ALA 98 N 1.16 0.05 0.16 1.53 0.00 0.04 -3.12 119.26 119.07 1qxn h ALA 98 Ca 0.10 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 1qxn h ALA 98 Cb 0.66 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.46 1qxn h ALA 98 CO 0.05 0.03 -0.08 0.78 0.00 0.00 0.00 179.25 180.03 1qxn h GLY 99 N -0.48 -0.22 1.93 0.00 0.00 -0.60 -2.45 103.07 101.25 1qxn h GLY 99 Ca -0.02 0.08 -0.04 0.00 0.00 0.00 0.00 47.33 47.36 1qxn h GLY 99 CO 0.04 -0.08 -0.14 0.07 0.00 0.00 0.00 176.54 176.43 1qxn h LYS 100 N -0.70 0.08 -0.14 4.80 5.09 -0.97 -1.08 116.57 123.64 1qxn h LYS 100 Ca -0.02 -0.02 -0.20 0.00 0.09 0.00 0.00 60.65 60.50 1qxn h LYS 100 Cb 0.50 -0.01 0.00 0.00 0.10 0.00 0.00 32.23 32.82 1qxn h LYS 100 CO 0.04 0.23 -0.72 1.15 -2.09 0.00 0.00 179.45 178.05 1qxn h THR 101 N 0.08 1.31 -0.29 0.07 2.02 -1.61 -2.09 112.91 112.41 1qxn h THR 101 Ca 0.02 -1.99 -0.02 0.00 0.77 0.00 0.00 66.41 65.18 1qxn h THR 101 Cb 0.30 1.97 -0.01 0.00 -1.74 0.00 0.00 68.15 68.66 1qxn h THR 101 CO 0.02 0.62 0.08 -0.07 0.37 0.00 0.00 175.52 176.54 1qxn h LEU 102 N 0.46 0.43 -1.72 2.58 3.38 -0.86 -2.11 115.31 117.47 1qxn h LEU 102 Ca -0.03 -0.21 -0.04 0.00 0.09 0.00 0.00 57.88 57.69 1qxn h LEU 102 Cb 1.32 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.96 1qxn h LEU 102 CO 0.14 0.53 -0.17 0.08 0.09 0.00 0.00 178.44 179.10 1qxn h ARG 103 N 0.31 0.00 0.00 1.13 -0.00 -1.26 -0.93 114.38 113.62 1qxn h ARG 103 Ca 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 60.07 1qxn h ARG 103 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.23 1qxn h ARG 103 CO -0.00 0.17 0.00 0.39 -0.00 0.00 0.00 179.97 180.53 1qxn n GLU 104 N -3.82 0.05 -0.01 0.08 1.02 -0.79 -2.43 120.64 114.74 1qxn n GLU 104 Ca -0.02 0.16 0.08 0.00 -0.02 0.00 0.00 57.16 57.36 1qxn n GLU 104 Cb 0.27 -1.50 -0.11 0.00 -0.02 0.00 0.00 31.44 30.08 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 -1.46 0.00 0.00 -0.32 4.01 -0.39 -5.01 117.16 113.99 1qxn n TYR 105 Ca 0.05 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.79 1qxn n TYR 105 Cb 0.21 -0.30 0.00 0.00 -0.31 0.00 0.00 39.34 38.94 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 1.59 0.69 3.97 2.72 0.00 -1.01 -5.13 105.19 108.02 1qxn n GLY 106 Ca -0.02 -0.40 -0.21 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.22 2.98 0.00 1.61 0.40 -1.18 -4.78 117.98 116.79 1qxn s PHE 107 Ca 0.00 0.01 0.00 0.00 -0.60 0.00 0.00 56.93 56.34 1qxn s PHE 107 Cb 0.00 -2.52 0.00 0.00 0.51 0.00 0.00 43.02 41.01 1qxn s PHE 107 CO 0.00 -0.60 0.00 1.17 0.70 0.00 0.00 175.22 176.49 1qxn n LYS 108 N -2.16 0.00 -3.86 0.44 4.81 -0.93 -4.89 118.16 111.57 1qxn n LYS 108 Ca 0.05 0.00 -0.36 0.00 -0.87 0.00 0.00 58.31 57.13 1qxn n LYS 108 Cb 0.59 -0.01 -0.12 0.00 0.02 0.00 0.00 35.03 35.50 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 0.00 4.18 -0.12 3.15 2.01 -1.26 -5.01 115.64 118.59 1qxn s THR 109 Ca 0.00 -0.22 0.03 0.00 0.31 0.00 0.00 61.69 61.80 1qxn s THR 109 Cb 0.00 -2.93 0.01 0.00 0.01 0.00 0.00 72.50 69.59 1qxn s THR 109 CO 0.00 0.37 -0.20 -0.51 -0.69 0.00 0.00 174.62 173.59 1qxn s ILE 110 N 1.38 1.86 0.09 1.82 2.07 -1.26 -0.60 121.20 126.56 1qxn s ILE 110 Ca 0.05 -0.87 0.10 0.00 -1.41 0.00 0.00 60.65 58.52 1qxn s ILE 110 Cb -0.15 -1.64 -0.04 0.00 0.13 0.00 0.00 42.46 40.76 1qxn s ILE 110 CO 0.02 0.51 -0.26 -0.31 -1.91 0.00 0.00 174.94 173.00 1qxn s TYR 111 N 0.72 2.35 0.04 3.50 1.51 -0.22 -3.17 117.35 122.08 1qxn s TYR 111 Ca -0.11 -0.38 0.08 0.00 -1.01 0.00 0.00 57.07 55.66 1qxn s TYR 111 Cb -0.16 -1.32 -0.03 0.00 -0.11 0.00 0.00 41.96 40.33 1qxn s TYR 111 CO 0.01 0.26 -0.21 1.21 -1.11 0.00 0.00 175.55 175.71 1qxn s ASN 112 N -1.71 3.55 0.04 2.29 3.84 0.89 -0.22 114.94 123.61 1qxn s ASN 112 Ca 0.13 -0.49 -0.30 0.00 0.21 0.00 0.00 52.86 52.41 1qxn s ASN 112 Cb -0.10 -0.48 -0.04 0.00 -0.55 0.00 0.00 41.25 40.08 1qxn s ASN 112 CO 0.05 0.26 0.99 -0.55 -2.79 0.00 0.00 177.10 175.06 1qxn s SER 113 N -1.35 7.38 0.00 -4.21 0.15 -0.89 -0.08 113.70 114.69 1qxn s SER 113 Ca 0.13 1.73 0.23 0.00 0.70 0.00 0.00 55.95 58.74 1qxn s SER 113 Cb -0.10 -2.58 0.44 0.00 -1.71 0.00 0.00 66.02 62.07 1qxn s SER 113 CO 0.04 -0.22 1.41 1.21 1.20 0.00 0.00 173.24 176.87 1qxn n GLU 114 N 3.59 2.35 0.00 5.44 4.07 -0.46 -4.72 120.64 130.91 1qxn n GLU 114 Ca 0.05 -2.02 0.00 0.00 -0.06 0.00 0.00 57.16 55.13 1qxn n GLU 114 Cb 0.50 -1.49 0.00 0.00 -0.06 0.00 0.00 31.44 30.39 1qxn n GLU 114 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1qxn n GLY 115 N 1.42 0.03 0.00 8.31 0.00 -1.26 -4.95 105.19 108.74 1qxn n GLY 115 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 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 3.70 4.16 0.33 -0.02 0.00 -1.26 -4.75 105.19 107.36 1qxn n GLY 116 Ca 0.00 -1.49 0.01 0.00 0.00 0.00 0.00 46.02 44.54 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 0.97 0.00 1.61 1.85 -0.67 0.12 114.93 118.81 1qxn h MET 117 Ca 0.00 -0.06 -0.07 0.00 -0.61 0.00 0.00 59.70 58.96 1qxn h MET 117 Cb 0.00 -0.22 -0.01 0.00 0.43 0.00 0.00 31.60 31.80 1qxn h MET 117 CO 0.00 0.64 -0.36 0.38 -0.40 0.00 0.00 176.91 177.18 1qxn h ASP 118 N 1.00 0.00 0.42 1.39 2.03 -1.92 -2.40 116.42 116.94 1qxn h ASP 118 Ca 0.39 0.00 -0.15 0.00 -0.73 0.00 0.00 57.03 56.54 1qxn h ASP 118 Cb 0.19 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.68 1qxn h ASP 118 CO -0.18 0.36 -0.65 0.11 -1.03 0.00 0.00 179.24 177.85 1qxn h LYS 119 N 0.00 0.21 -0.38 4.15 6.56 -1.17 -1.12 116.57 124.81 1qxn h LYS 119 Ca -0.00 -0.16 0.04 0.00 -1.06 0.00 0.00 60.65 59.47 1qxn h LYS 119 Cb 0.74 0.03 -0.04 0.00 -0.57 0.00 0.00 32.23 32.39 1qxn h LYS 119 CO 0.05 0.78 0.15 2.35 -2.06 0.00 0.00 179.45 180.72 1qxn h TRP 120 N 0.15 0.27 -0.49 -1.35 2.91 -0.38 0.38 115.95 117.44 1qxn h TRP 120 Ca -0.01 0.02 -0.10 0.00 1.13 0.00 0.00 58.89 59.93 1qxn h TRP 120 Cb 1.17 -0.06 -0.02 0.00 -0.51 0.00 0.00 29.16 29.74 1qxn h TRP 120 CO 0.02 0.12 -0.08 -0.07 -1.03 0.00 0.00 178.44 177.40 1qxn h LEU 121 N 0.32 0.87 -0.86 0.65 3.38 -1.42 -1.83 115.31 116.42 1qxn h LEU 121 Ca 0.17 -0.26 -0.08 0.00 0.09 0.00 0.00 57.88 57.80 1qxn h LEU 121 Cb 0.14 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 1qxn h LEU 121 CO -0.16 0.98 -0.03 -0.33 0.09 0.00 0.00 178.44 178.98 1qxn h GLU 122 N 0.80 0.81 -0.06 1.13 5.08 0.09 -2.27 114.58 120.17 1qxn h GLU 122 Ca 0.14 -0.24 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1qxn h GLU 122 Cb 0.59 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.75 1qxn h GLU 122 CO 0.04 0.84 0.00 0.39 -1.00 0.00 0.00 179.01 179.27 1qxn n GLU 123 N -4.20 1.27 -2.08 2.33 1.02 0.12 -4.89 120.64 114.21 1qxn n GLU 123 Ca 0.02 -0.40 -0.10 0.00 -0.02 0.00 0.00 57.16 56.66 1qxn n GLU 123 Cb 0.32 -1.33 -0.01 0.00 -0.02 0.00 0.00 31.44 30.40 1qxn n GLU 123 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1qxn n GLY 124 N 0.92 0.10 3.89 0.62 0.00 -0.85 -5.02 105.19 104.85 1qxn n GLY 124 Ca 0.15 -0.48 -0.29 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.81 3.61 -0.06 0.99 1.43 -0.70 -4.98 118.68 116.16 1qxn s LEU 125 Ca 0.00 1.05 -0.32 0.00 -1.03 0.00 0.00 54.13 53.83 1qxn s LEU 125 Cb 0.00 -4.01 -0.10 0.00 0.03 0.00 0.00 46.19 42.11 1qxn s LEU 125 CO 0.00 -0.59 1.96 -0.81 0.23 0.00 0.00 176.35 177.14 1qxn n PRO 126 N -2.14 2.42 -4.20 1.29 -0.04 -1.26 -4.70 135.00 126.36 1qxn n PRO 126 Ca 0.02 0.87 -0.13 0.00 -0.04 0.00 0.00 63.50 64.22 1qxn n PRO 126 Cb 0.55 -2.83 -0.10 0.00 -0.04 0.00 0.00 33.50 31.07 1qxn n PRO 126 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1qxn s SER 127 N 4.63 1.50 -0.29 3.54 0.01 -1.26 -0.02 113.70 121.81 1qxn s SER 127 Ca 0.92 -0.94 -0.02 0.00 1.31 0.00 0.00 55.95 57.22 1qxn s SER 127 Cb -0.57 0.02 0.04 0.00 0.21 0.00 0.00 66.02 65.73 1qxn s SER 127 CO 0.47 -0.34 0.00 -0.76 0.41 0.00 0.00 173.24 173.02 1qxn s LEU 128 N -2.88 3.79 0.02 2.44 1.43 0.23 -4.76 118.68 118.95 1qxn s LEU 128 Ca 0.11 -1.15 -0.04 0.00 -1.03 0.00 0.00 54.13 52.03 1qxn s LEU 128 Cb 0.01 -1.73 -0.01 0.00 0.03 0.00 0.00 46.19 44.50 1qxn s LEU 128 CO -0.01 -0.24 0.06 1.51 0.23 0.00 0.00 176.35 177.90 1qxn s ASP 129 N 1.30 0.15 -1.33 2.29 -4.77 -1.26 -1.90 116.67 111.14 1qxn s ASP 129 Ca -0.03 -0.39 -0.11 0.00 -3.30 0.00 0.00 52.55 48.72 1qxn s ASP 129 Cb -0.19 0.16 0.13 0.00 -1.09 0.00 0.00 42.92 41.93 1qxn s ASP 129 CO -0.01 -0.36 1.96 0.54 0.70 0.00 0.00 175.17 177.99 1qxn n ARG 130 N 1.40 3.39 0.24 2.11 5.12 -1.26 -4.67 116.66 122.99 1qxn n ARG 130 Ca -0.23 -3.28 0.10 0.00 -1.93 0.00 0.00 57.85 52.51 1qxn n ARG 130 Cb 0.56 -3.04 0.58 0.00 -1.16 0.00 0.00 32.46 29.39 1qxn n ARG 130 CO 0.00 0.00 0.00 0.77 -1.93 0.00 0.00 177.63 176.47 1qxn h SER 131 N 5.89 0.00 -3.64 0.55 0.02 -1.97 -3.38 113.55 111.02 1qxn h SER 131 Ca 0.44 0.00 -0.69 0.00 -0.84 0.00 0.00 61.79 60.71 1qxn h SER 131 Cb 0.64 0.00 -0.28 0.00 0.14 0.00 0.00 62.40 62.90 1qxn h SER 131 CO 1.68 0.20 -0.63 -2.28 -1.14 0.00 0.00 176.83 174.67 1qxn s HIS 132 N -4.06 3.20 -1.22 3.45 5.65 -1.26 -5.01 115.29 116.04 1qxn s HIS 132 Ca -0.02 -1.28 -0.07 0.00 0.25 0.00 0.00 55.06 53.94 1qxn s HIS 132 Cb 0.13 -2.24 0.21 0.00 -1.18 0.00 0.00 32.58 29.49 1qxn s HIS 132 CO 0.63 -0.67 1.85 1.58 -0.65 0.00 0.00 174.74 177.47 1qxn n HIS 133 N 4.81 2.68 -2.48 3.88 -0.00 -1.26 -4.98 115.22 117.87 1qxn n HIS 133 Ca -0.14 -2.72 -0.43 0.00 0.46 0.00 0.00 57.72 54.90 1qxn n HIS 133 Cb 0.46 -1.71 -0.02 0.00 -0.12 0.00 0.00 29.99 28.60 1qxn n HIS 133 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 1qxn s HIS 134 N -0.92 2.73 -0.26 1.57 5.04 -1.26 -4.97 115.29 117.21 1qxn s HIS 134 Ca 0.39 0.85 -0.07 0.00 -1.54 0.00 0.00 55.06 54.70 1qxn s HIS 134 Cb 0.10 -4.07 0.13 0.00 0.04 0.00 0.00 32.58 28.78 1qxn s HIS 134 CO 0.01 -1.53 0.54 -1.01 -2.34 0.00 0.00 174.74 170.42 1qxn s HIS 135 N 4.50 -1.18 0.24 3.88 3.76 -1.26 -5.17 115.29 120.06 1qxn s HIS 135 Ca 0.54 1.82 0.09 0.00 -0.15 0.00 0.00 55.06 57.36 1qxn s HIS 135 Cb -0.13 0.53 -0.04 0.00 1.11 0.00 0.00 32.58 34.05 1qxn s HIS 135 CO 0.26 -0.66 -0.02 -1.58 -0.85 0.00 0.00 174.74 171.88 1qxn s HIS 136 N 2.77 2.70 0.00 1.40 2.46 -1.26 -5.33 115.29 118.03 1qxn s HIS 136 Ca 0.02 -0.21 0.00 0.00 0.47 0.00 0.00 55.06 55.34 1qxn s HIS 136 Cb -0.13 -1.23 0.00 0.00 -0.13 0.00 0.00 32.58 31.09 1qxn s HIS 136 CO -0.17 0.59 0.00 1.58 -2.47 0.00 0.00 174.74 174.27