#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 -0.71 -0.71 0.00 2.03 -1.26 -4.97 116.55 110.93 1qxn n ASP 2 Ca 0.00 -1.58 0.08 0.00 0.52 0.00 0.00 54.79 53.81 1qxn n ASP 2 Cb 0.00 0.33 0.24 0.00 -0.72 0.00 0.00 41.12 40.97 1qxn n ASP 2 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51 1qxn n MET 3 N -0.74 1.90 -0.34 -0.67 2.81 -1.26 -4.22 117.12 114.60 1qxn n MET 3 Ca -0.09 -1.38 -0.01 0.00 -1.81 0.00 0.00 57.70 54.41 1qxn n MET 3 Cb 0.68 -1.35 0.15 0.00 -0.71 0.00 0.00 33.22 31.99 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 5.06 1.35 1.08 3.03 0.00 -2.00 -1.60 103.07 109.99 1qxn h GLY 4 Ca 0.00 -0.49 -0.02 0.00 0.00 0.00 0.00 47.33 46.82 1qxn h GLY 4 CO 0.00 0.47 0.45 0.83 0.00 0.00 0.00 176.54 178.28 1qxn h GLU 5 N 1.27 1.19 0.58 4.80 4.39 -2.00 -1.69 114.58 123.12 1qxn h GLU 5 Ca 0.36 -0.15 -0.03 0.00 0.34 0.00 0.00 59.36 59.88 1qxn h GLU 5 Cb -0.11 -0.23 0.01 0.00 -0.10 0.00 0.00 28.75 28.32 1qxn h GLU 5 CO -0.09 0.89 -0.28 0.87 -1.16 0.00 0.00 179.01 179.24 1qxn h LYS 6 N 1.19 -0.75 0.00 2.33 1.79 -1.58 -3.15 116.57 116.41 1qxn h LYS 6 Ca 0.30 0.05 -0.06 0.00 -2.18 0.00 0.00 60.65 58.76 1qxn h LYS 6 Cb 0.05 0.17 -0.01 0.00 -1.58 0.00 0.00 32.23 30.87 1qxn h LYS 6 CO -0.04 -0.49 -0.27 0.27 -1.08 0.00 0.00 179.45 177.84 1qxn h PHE 7 N -0.80 0.00 -0.61 -1.35 -5.15 -1.51 -3.30 116.94 104.22 1qxn h PHE 7 Ca -0.08 0.00 0.09 0.00 -0.20 0.00 0.00 57.97 57.78 1qxn h PHE 7 Cb 0.60 0.00 -0.07 0.00 0.22 0.00 0.00 35.95 36.70 1qxn h PHE 7 CO -0.03 0.27 0.24 0.22 -2.00 0.00 0.00 178.31 177.01 1qxn h ASP 8 N 0.00 0.26 -0.51 -0.68 3.58 -1.27 0.14 116.42 117.95 1qxn h ASP 8 Ca -0.00 0.07 -0.07 0.00 0.42 0.00 0.00 57.03 57.45 1qxn h ASP 8 Cb 1.16 0.04 -0.02 0.00 1.72 0.00 0.00 39.33 42.23 1qxn h ASP 8 CO 0.04 0.16 0.04 0.00 -2.88 0.00 0.00 179.24 176.59 1qxn h ALA 9 N 1.40 0.69 -0.79 -0.78 0.00 -1.63 -2.68 119.26 115.47 1qxn h ALA 9 Ca 0.30 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1qxn h ALA 9 Cb 0.35 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 1qxn h ALA 9 CO -0.29 0.46 0.47 1.15 0.00 0.00 0.00 179.25 181.05 1qxn h THR 10 N 0.75 1.22 -0.47 0.00 2.02 -1.34 -0.59 112.91 114.51 1qxn h THR 10 Ca 0.15 -0.50 0.02 0.00 0.77 0.00 0.00 66.41 66.86 1qxn h THR 10 Cb 0.47 0.13 -0.03 0.00 -1.74 0.00 0.00 68.15 66.97 1qxn h THR 10 CO 0.02 0.23 0.27 0.15 0.37 0.00 0.00 175.52 176.57 1qxn h PHE 11 N 1.08 0.51 0.00 3.16 3.04 -0.63 -0.77 116.94 123.33 1qxn h PHE 11 Ca 0.28 0.02 -0.05 0.00 3.98 0.00 0.00 57.97 62.20 1qxn h PHE 11 Cb -0.03 -0.16 -0.01 0.00 2.56 0.00 0.00 35.95 38.31 1qxn h PHE 11 CO -0.01 0.29 -0.24 -0.22 -2.02 0.00 0.00 178.31 176.12 1qxn h LYS 12 N 0.55 0.00 -0.09 1.11 1.63 -1.11 -0.71 116.57 117.95 1qxn h LYS 12 Ca 0.19 0.00 -0.24 0.00 -0.85 0.00 0.00 60.65 59.75 1qxn h LYS 12 Cb 0.02 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 31.67 1qxn h LYS 12 CO -0.09 0.24 -0.89 0.00 -3.45 0.00 0.00 179.45 175.26 1qxn h ALA 13 N 1.76 0.24 -0.02 5.00 0.00 0.02 -1.86 119.26 124.41 1qxn h ALA 13 Ca -0.00 -0.64 -0.02 0.00 0.00 0.00 0.00 54.91 54.25 1qxn h ALA 13 Cb 0.48 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1qxn h ALA 13 CO 0.03 0.69 -0.07 1.96 0.00 0.00 0.00 179.25 181.86 1qxn h GLN 14 N 0.48 0.08 -0.31 0.00 4.20 -0.98 -3.14 115.11 115.44 1qxn h GLN 14 Ca -0.08 -0.06 -0.05 0.00 0.06 0.00 0.00 58.65 58.52 1qxn h GLN 14 Cb 1.53 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 29.30 1qxn h GLN 14 CO 0.18 0.69 -0.03 0.28 -0.67 0.00 0.00 178.83 179.28 1qxn h VAL 15 N -0.52 1.20 -0.05 -0.54 2.07 -1.22 -2.50 116.25 114.69 1qxn h VAL 15 Ca -0.00 -0.80 -0.08 0.00 0.82 0.00 0.00 66.70 66.64 1qxn h VAL 15 Cb 0.70 1.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.46 1qxn h VAL 15 CO 0.01 0.27 -0.34 0.11 0.02 0.00 0.00 177.57 177.64 1qxn h LYS 16 N 0.46 0.09 0.00 1.57 1.57 -1.40 -2.16 116.57 116.70 1qxn h LYS 16 Ca 0.10 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.83 1qxn h LYS 16 Cb 0.35 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.65 1qxn h LYS 16 CO 0.01 0.43 -0.05 0.00 -0.57 0.00 0.00 179.45 179.27 1qxn h ALA 17 N 1.57 1.47 0.00 3.86 0.00 -1.39 -1.80 119.26 122.98 1qxn h ALA 17 Ca 0.01 -0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.74 1qxn h ALA 17 Cb 0.65 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 1qxn h ALA 17 CO 0.05 0.06 -0.62 0.00 0.00 0.00 0.00 179.25 178.74 1qxn h ALA 18 N 1.95 0.96 0.00 0.00 0.00 -1.43 -1.93 119.26 118.81 1qxn h ALA 18 Ca -0.00 -0.57 -0.06 0.00 0.00 0.00 0.00 54.91 54.28 1qxn h ALA 18 Cb 0.13 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1qxn h ALA 18 CO 0.01 0.78 -0.29 1.57 0.00 0.00 0.00 179.25 181.32 1qxn h LYS 19 N 0.00 0.00 0.00 0.00 2.10 -1.40 -3.13 116.57 114.14 1qxn h LYS 19 Ca -0.01 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1qxn h LYS 19 Cb 1.11 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.44 1qxn h LYS 19 CO 0.08 0.29 -0.28 0.00 -2.00 0.00 0.00 179.45 177.54 1qxn h ALA 20 N 1.71 0.86 0.00 0.07 0.00 -1.19 -3.33 119.26 117.38 1qxn h ALA 20 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1qxn h ALA 20 Cb 1.09 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 1qxn h ALA 20 CO 0.04 0.00 -0.06 0.22 0.00 0.00 0.00 179.25 179.45 1qxn h ASP 21 N 0.00 0.00 -3.48 0.00 3.58 -1.30 -3.46 116.42 111.76 1qxn h ASP 21 Ca 0.00 0.00 -0.25 0.00 0.42 0.00 0.00 57.03 57.20 1qxn h ASP 21 Cb 0.99 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.98 1qxn h ASP 21 CO 0.00 0.06 -0.23 1.15 -2.88 0.00 0.00 179.24 177.33 1qxn n MET 22 N -3.29 0.31 -2.94 0.28 0.00 -1.25 -5.00 117.12 105.23 1qxn n MET 22 Ca -0.01 -1.69 -0.42 0.00 0.00 0.00 0.00 57.70 55.58 1qxn n MET 22 Cb 0.24 1.29 -0.05 0.00 0.00 0.00 0.00 33.22 34.70 1qxn n MET 22 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 175.97 176.05 1qxn s VAL 23 N -2.61 4.68 -0.38 3.17 1.01 -1.12 -4.89 120.40 120.26 1qxn s VAL 23 Ca 0.18 0.78 -0.28 0.00 0.00 0.00 0.00 61.98 62.67 1qxn s VAL 23 Cb 0.01 -4.27 0.02 0.00 0.00 0.00 0.00 36.38 32.14 1qxn s VAL 23 CO 0.13 -0.55 1.04 -0.04 0.00 0.00 0.00 175.10 175.68 1qxn s MET 24 N 3.23 3.90 0.02 2.72 -1.94 -1.26 -0.24 119.30 125.74 1qxn s MET 24 Ca 0.32 0.77 0.08 0.00 -1.71 0.00 0.00 55.69 55.15 1qxn s MET 24 Cb -0.13 -3.80 -0.02 0.00 2.01 0.00 0.00 34.83 32.89 1qxn s MET 24 CO 0.19 -1.04 -0.24 -0.51 -0.01 0.00 0.00 175.02 173.41 1qxn s LEU 25 N 3.78 2.13 0.29 -0.03 1.43 0.86 -4.88 118.68 122.26 1qxn s LEU 25 Ca 0.43 -0.52 -0.29 0.00 -1.03 0.00 0.00 54.13 52.72 1qxn s LEU 25 Cb -0.11 -1.20 -0.10 0.00 0.03 0.00 0.00 46.19 44.82 1qxn s LEU 25 CO 0.21 0.25 1.11 -0.44 0.23 0.00 0.00 176.35 177.70 1qxn s SER 26 N -1.01 7.23 0.43 2.29 0.01 -1.26 -1.05 113.70 120.33 1qxn s SER 26 Ca 0.10 2.29 0.27 0.00 1.31 0.00 0.00 55.95 59.92 1qxn s SER 26 Cb -0.09 -2.63 1.36 0.00 0.21 0.00 0.00 66.02 64.87 1qxn s SER 26 CO 0.01 -0.17 1.65 1.55 0.41 0.00 0.00 173.24 176.69 1qxn h PRO 27 N 3.76 0.14 -0.10 12.44 0.13 -1.93 0.19 132.00 146.62 1qxn h PRO 27 Ca -0.47 -0.01 -0.21 0.00 -0.87 0.00 0.00 66.00 64.45 1qxn h PRO 27 Cb 1.21 -0.03 0.01 0.00 0.13 0.00 0.00 31.00 32.32 1qxn h PRO 27 CO 0.67 0.09 -0.75 1.57 -0.23 0.00 0.00 178.00 179.35 1qxn h LYS 28 N 0.14 0.68 -0.01 0.86 2.10 -1.93 -0.57 116.57 117.84 1qxn h LYS 28 Ca 0.78 -0.60 -0.07 0.00 -2.00 0.00 0.00 60.65 58.76 1qxn h LYS 28 Cb 2.35 0.14 -0.01 0.00 -0.90 0.00 0.00 32.23 33.81 1qxn h LYS 28 CO -0.41 1.21 -0.31 -0.44 -2.00 0.00 0.00 179.45 177.49 1qxn h ASP 29 N 0.36 0.01 -0.07 7.07 5.19 -1.13 -1.18 116.42 126.66 1qxn h ASP 29 Ca -0.07 -0.00 -0.10 0.00 -0.62 0.00 0.00 57.03 56.24 1qxn h ASP 29 Cb 1.39 -0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.90 1qxn h ASP 29 CO 0.15 0.32 -0.34 0.00 -3.12 0.00 0.00 179.24 176.26 1qxn h ALA 30 N 1.68 0.13 -0.15 3.45 0.00 -0.72 -3.20 119.26 120.44 1qxn h ALA 30 Ca -0.00 -0.45 -0.04 0.00 0.00 0.00 0.00 54.91 54.42 1qxn h ALA 30 Cb 0.56 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1qxn h ALA 30 CO 0.04 0.20 -0.08 -0.92 0.00 0.00 0.00 179.25 178.49 1qxn h TYR 31 N -0.15 0.23 0.10 0.00 3.20 -0.78 -2.34 116.97 117.23 1qxn h TYR 31 Ca -0.02 -0.02 0.01 0.00 3.14 0.00 0.00 58.73 61.84 1qxn h TYR 31 Cb 0.99 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 39.17 1qxn h TYR 31 CO 0.13 0.31 -0.18 -0.22 -1.64 0.00 0.00 178.16 176.56 1qxn h LYS 32 N 0.22 -0.33 0.00 1.82 3.64 -1.22 -0.12 116.57 120.58 1qxn h LYS 32 Ca 0.05 0.02 -0.07 0.00 -1.27 0.00 0.00 60.65 59.38 1qxn h LYS 32 Cb 0.29 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.17 1qxn h LYS 32 CO 0.01 -0.22 -0.34 1.37 -2.27 0.00 0.00 179.45 178.01 1qxn h LEU 33 N -0.34 0.00 -0.25 5.20 8.10 -1.58 -2.63 115.31 123.82 1qxn h LEU 33 Ca 0.03 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 57.99 1qxn h LEU 33 Cb 0.36 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.57 1qxn h LEU 33 CO -0.10 0.34 0.07 -0.07 -4.11 0.00 0.00 178.44 174.57 1qxn h LEU 34 N 0.00 0.37 -0.41 0.17 3.38 -0.80 0.10 115.31 118.11 1qxn h LEU 34 Ca -0.00 -0.22 -0.16 0.00 0.09 0.00 0.00 57.88 57.59 1qxn h LEU 34 Cb 0.78 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.41 1qxn h LEU 34 CO 0.04 0.49 -0.76 0.06 0.09 0.00 0.00 178.44 178.36 1qxn h GLN 35 N 0.23 0.00 0.00 1.13 -0.00 -0.95 -3.27 115.11 112.25 1qxn h GLN 35 Ca 0.08 0.00 -0.15 0.00 -0.00 0.00 0.00 58.65 58.58 1qxn h GLN 35 Cb 0.26 0.00 -0.02 0.00 -0.00 0.00 0.00 27.48 27.72 1qxn h GLN 35 CO -0.00 0.76 -1.18 1.05 -0.00 0.00 0.00 178.83 179.46 1qxn h GLU 36 N 0.00 0.00 -4.15 0.06 4.11 -1.43 -3.41 114.58 109.76 1qxn h GLU 36 Ca -0.01 0.00 -0.64 0.00 0.07 0.00 0.00 59.36 58.78 1qxn h GLU 36 Cb 1.38 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 30.23 1qxn h GLU 36 CO 0.10 0.33 -0.71 -0.80 0.07 0.00 0.00 179.01 178.00 1qxn s ASN 37 N -5.93 4.49 0.00 3.06 0.01 0.34 -4.96 114.94 111.95 1qxn s ASN 37 Ca -0.01 -2.27 0.12 0.00 -0.71 0.00 0.00 52.86 49.98 1qxn s ASN 37 Cb 0.08 -1.47 0.70 0.00 0.41 0.00 0.00 41.25 40.98 1qxn s ASN 37 CO 0.80 -0.35 1.13 -2.65 -1.51 0.00 0.00 177.10 174.52 1qxn n PRO 38 N 4.08 0.39 0.00 -0.60 -0.02 -1.25 -1.16 135.00 136.43 1qxn n PRO 38 Ca 0.04 0.00 0.04 0.00 -2.02 0.00 0.00 63.50 61.55 1qxn n PRO 38 Cb 0.40 -1.48 -0.11 0.00 -0.02 0.00 0.00 33.50 32.29 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 -0.98 0.40 -4.61 2.55 2.03 -1.26 -4.76 116.55 109.92 1qxn n ASP 39 Ca 0.09 0.17 -0.43 0.00 0.52 0.00 0.00 54.79 55.13 1qxn n ASP 39 Cb 0.04 1.01 -0.02 0.00 -0.72 0.00 0.00 41.12 41.43 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 -3.12 4.32 0.01 5.18 1.01 -0.31 -4.54 121.20 123.74 1qxn s ILE 40 Ca -0.06 1.41 0.01 0.00 0.00 0.00 0.00 60.65 62.01 1qxn s ILE 40 Cb 0.10 -4.54 -0.04 0.00 0.01 0.00 0.00 42.46 38.00 1qxn s ILE 40 CO 0.85 -0.82 0.06 -0.89 0.00 0.00 0.00 174.94 174.13 1qxn s THR 41 N 4.16 4.53 -0.20 2.92 2.01 -1.05 -4.67 115.64 123.34 1qxn s THR 41 Ca 0.47 -0.51 -0.09 0.00 0.31 0.00 0.00 61.69 61.88 1qxn s THR 41 Cb -0.09 -3.07 -0.04 0.00 0.01 0.00 0.00 72.50 69.31 1qxn s THR 41 CO 0.26 0.33 0.10 -0.22 -0.69 0.00 0.00 174.62 174.40 1qxn s LEU 42 N -1.75 3.94 -0.27 4.42 2.96 -1.20 -1.52 118.68 125.25 1qxn s LEU 42 Ca 0.22 0.10 -0.06 0.00 -0.22 0.00 0.00 54.13 54.17 1qxn s LEU 42 Cb -0.12 -2.02 -0.00 0.00 0.50 0.00 0.00 46.19 44.55 1qxn s LEU 42 CO 0.14 0.14 0.05 -0.63 -1.32 0.00 0.00 176.35 174.73 1qxn s ILE 43 N 0.59 3.93 -0.11 6.68 1.09 0.56 -2.52 121.20 131.42 1qxn s ILE 43 Ca 0.05 -0.53 -0.04 0.00 -1.10 0.00 0.00 60.65 59.04 1qxn s ILE 43 Cb -0.12 -2.94 -0.03 0.00 -1.06 0.00 0.00 42.46 38.31 1qxn s ILE 43 CO 0.01 0.21 0.03 -0.62 -0.10 0.00 0.00 174.94 174.47 1qxn s ASP 44 N 1.52 5.47 -0.36 3.58 2.15 -1.05 -1.36 116.67 126.61 1qxn s ASP 44 Ca 0.04 0.18 0.04 0.00 0.43 0.00 0.00 52.55 53.24 1qxn s ASP 44 Cb -0.16 -1.66 0.10 0.00 -0.30 0.00 0.00 42.92 40.90 1qxn s ASP 44 CO 0.02 0.35 0.08 0.68 -0.17 0.00 0.00 175.17 176.12 1qxn s VAL 45 N -0.68 2.24 -0.01 1.11 -7.23 -1.01 -2.70 120.40 112.12 1qxn s VAL 45 Ca 0.11 -2.43 -0.07 0.00 -1.81 0.00 0.00 61.98 57.78 1qxn s VAL 45 Cb -0.12 -2.65 0.00 0.00 0.56 0.00 0.00 36.38 34.18 1qxn s VAL 45 CO 0.02 -0.63 0.14 -0.60 -0.31 0.00 0.00 175.10 173.72 1qxn s ARG 46 N 0.77 0.41 0.30 4.82 6.06 -1.26 -4.48 118.95 125.57 1qxn s ARG 46 Ca 0.12 -0.26 -0.30 0.00 -2.50 0.00 0.00 55.73 52.79 1qxn s ARG 46 Cb -0.20 0.18 -0.11 0.00 0.06 0.00 0.00 34.95 34.88 1qxn s ARG 46 CO -0.08 -0.09 1.52 -0.51 -2.50 0.00 0.00 175.30 173.64 1qxn s ASP 47 N -1.05 6.47 0.45 -2.12 1.01 -1.26 -4.86 116.67 115.32 1qxn s ASP 47 Ca -0.11 2.87 0.12 0.00 0.71 0.00 0.00 52.55 56.14 1qxn s ASP 47 Cb -0.06 -2.64 1.02 0.00 1.01 0.00 0.00 42.92 42.25 1qxn s ASP 47 CO 0.01 -0.83 2.05 1.55 0.21 0.00 0.00 175.17 178.16 1qxn h PRO 48 N 4.54 0.17 0.10 8.23 0.13 -2.00 0.19 132.00 143.37 1qxn h PRO 48 Ca -0.47 -0.02 -0.27 0.00 -0.87 0.00 0.00 66.00 64.36 1qxn h PRO 48 Cb 1.22 -0.03 0.01 0.00 0.13 0.00 0.00 31.00 32.33 1qxn h PRO 48 CO 0.76 0.20 -1.18 0.22 -0.23 0.00 0.00 178.00 177.77 1qxn h ASP 49 N 0.18 0.58 -0.01 1.44 1.82 -2.00 -2.97 116.42 115.46 1qxn h ASP 49 Ca 0.04 -0.56 -0.10 0.00 -0.39 0.00 0.00 57.03 56.02 1qxn h ASP 49 Cb 0.13 -0.19 -0.01 0.00 0.68 0.00 0.00 39.33 39.94 1qxn h ASP 49 CO 0.00 1.40 -0.30 -0.33 -1.61 0.00 0.00 179.24 178.40 1qxn h GLU 50 N 0.16 0.46 -0.58 0.28 5.08 -1.82 -1.74 114.58 116.43 1qxn h GLU 50 Ca -0.14 -0.19 0.06 0.00 -1.00 0.00 0.00 59.36 58.09 1qxn h GLU 50 Cb 1.87 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 31.06 1qxn h GLU 50 CO 0.21 0.72 0.38 1.25 -1.00 0.00 0.00 179.01 180.57 1qxn h LEU 51 N 0.40 0.49 -0.05 1.33 5.85 -0.59 0.48 115.31 123.23 1qxn h LEU 51 Ca 0.05 0.00 -0.26 0.00 0.84 0.00 0.00 57.88 58.52 1qxn h LEU 51 Cb 0.73 -0.11 0.02 0.00 0.37 0.00 0.00 40.66 41.67 1qxn h LEU 51 CO 0.06 0.32 -1.01 0.11 -0.34 0.00 0.00 178.44 177.58 1qxn h LYS 52 N 0.56 0.65 0.04 1.25 1.57 -1.23 -2.69 116.57 116.73 1qxn h LYS 52 Ca 0.25 -0.69 -0.10 0.00 -1.87 0.00 0.00 60.65 58.24 1qxn h LYS 52 Cb 0.26 0.19 -0.00 0.00 0.08 0.00 0.00 32.23 32.76 1qxn h LYS 52 CO -0.07 1.28 -0.48 0.00 -0.57 0.00 0.00 179.45 179.61 1qxn h ALA 53 N 0.48 0.03 0.02 3.86 0.00 -0.40 -3.42 119.26 119.84 1qxn h ALA 53 Ca -0.12 -0.69 -0.37 0.00 0.00 0.00 0.00 54.91 53.73 1qxn h ALA 53 Cb 1.66 0.17 -0.06 0.00 0.00 0.00 0.00 17.79 19.55 1qxn h ALA 53 CO 0.19 0.25 -2.31 -1.33 0.00 0.00 0.00 179.25 176.06 1qxn n MET 54 N -4.42 0.68 0.00 0.00 2.81 0.16 -5.06 117.12 111.29 1qxn n MET 54 Ca -0.15 0.14 0.00 0.00 -1.81 0.00 0.00 57.70 55.88 1qxn n MET 54 Cb 0.62 -1.58 0.00 0.00 -0.71 0.00 0.00 33.22 31.55 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 2.03 2.23 3.08 3.03 0.00 -1.01 -4.87 105.19 109.67 1qxn n GLY 55 Ca -0.38 -2.09 -0.12 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 -1.72 0.58 0.13 1.61 -2.85 -1.05 -4.48 119.74 111.95 1qxn s LYS 56 Ca 0.00 -0.87 -0.31 0.00 -1.00 0.00 0.00 55.97 53.79 1qxn s LYS 56 Cb 0.00 -0.26 -0.10 0.00 -2.06 0.00 0.00 37.83 35.41 1qxn s LYS 56 CO 0.00 0.03 1.77 -1.25 0.10 0.00 0.00 175.35 176.00 1qxn s PRO 57 N -2.04 4.15 -1.01 1.78 0.04 -1.26 0.11 135.00 136.77 1qxn s PRO 57 Ca -0.06 2.54 -0.18 0.00 0.04 0.00 0.00 61.00 63.33 1qxn s PRO 57 Cb -0.07 -3.51 0.12 0.00 0.04 0.00 0.00 34.50 31.09 1qxn s PRO 57 CO -0.01 -0.80 1.25 0.34 0.04 0.00 0.00 177.00 177.83 1qxn s ASP 58 N 2.39 6.69 0.05 6.66 2.15 0.11 -4.74 116.67 129.98 1qxn s ASP 58 Ca 0.78 -2.13 0.08 0.00 0.43 0.00 0.00 52.55 51.71 1qxn s ASP 58 Cb -0.45 -2.43 -0.03 0.00 -0.30 0.00 0.00 42.92 39.71 1qxn s ASP 58 CO 0.35 -1.08 -0.22 0.68 -0.17 0.00 0.00 175.17 174.72 1qxn s VAL 59 N 2.91 1.81 0.25 1.11 -7.23 -1.26 -4.70 120.40 113.29 1qxn s VAL 59 Ca 0.37 -1.27 -0.03 0.00 -1.81 0.00 0.00 61.98 59.24 1qxn s VAL 59 Cb -0.03 -1.57 0.23 0.00 0.56 0.00 0.00 36.38 35.57 1qxn s VAL 59 CO -0.07 0.24 1.81 0.07 -0.31 0.00 0.00 175.10 176.84 1qxn h LYS 60 N 4.82 0.77 -2.63 4.82 2.10 -1.93 -3.13 116.57 121.39 1qxn h LYS 60 Ca -0.44 -0.05 -0.66 0.00 -2.00 0.00 0.00 60.65 57.50 1qxn h LYS 60 Cb 1.16 -0.17 -0.38 0.00 -0.90 0.00 0.00 32.23 31.93 1qxn h LYS 60 CO 0.44 0.51 -0.23 0.27 -2.00 0.00 0.00 179.45 178.43 1qxn n ASN 61 N -4.75 4.29 -4.57 7.07 0.23 -1.26 -5.04 115.26 111.22 1qxn n ASN 61 Ca 0.15 -3.36 -0.40 0.00 -0.53 0.00 0.00 54.58 50.44 1qxn n ASN 61 Cb 0.31 -0.86 -0.10 0.00 -2.08 0.00 0.00 39.78 37.05 1qxn n ASN 61 CO 0.00 0.00 0.00 -0.47 -0.93 0.00 0.00 177.26 175.86 1qxn s TYR 62 N -2.24 3.22 -0.27 -2.53 5.04 -1.18 -3.26 117.35 116.13 1qxn s TYR 62 Ca 0.34 0.14 0.01 0.00 -2.44 0.00 0.00 57.07 55.12 1qxn s TYR 62 Cb 0.07 -2.56 0.05 0.00 0.35 0.00 0.00 41.96 39.87 1qxn s TYR 62 CO -0.03 -0.30 -0.08 0.15 -1.34 0.00 0.00 175.55 173.96 1qxn s LYS 63 N 1.96 2.38 -0.32 4.97 1.02 -1.05 -5.06 119.74 123.64 1qxn s LYS 63 Ca 0.11 -1.27 -0.26 0.00 0.02 0.00 0.00 55.97 54.57 1qxn s LYS 63 Cb -0.16 -2.97 0.01 0.00 -0.52 0.00 0.00 37.83 34.18 1qxn s LYS 63 CO 0.11 -0.56 0.93 -1.58 -0.92 0.00 0.00 175.35 173.33 1qxn s HIS 64 N 1.17 3.16 -0.48 3.18 2.46 -1.26 -2.54 115.29 120.97 1qxn s HIS 64 Ca -0.07 0.96 0.02 0.00 0.47 0.00 0.00 55.06 56.44 1qxn s HIS 64 Cb -0.19 -3.49 0.13 0.00 -0.13 0.00 0.00 32.58 28.89 1qxn s HIS 64 CO -0.04 -0.70 0.24 -1.64 -2.47 0.00 0.00 174.74 170.13 1qxn s MET 65 N 3.33 1.97 0.00 2.88 -1.94 -1.10 -4.98 119.30 119.46 1qxn s MET 65 Ca 0.39 -2.34 0.00 0.00 -1.71 0.00 0.00 55.69 52.03 1qxn s MET 65 Cb -0.13 -3.40 0.00 0.00 2.01 0.00 0.00 34.83 33.31 1qxn s MET 65 CO 0.15 -1.08 0.00 -1.13 -0.01 0.00 0.00 175.02 172.95 1qxn n SER 66 N 3.62 0.00 0.00 3.03 3.41 -1.26 -4.16 113.62 118.25 1qxn n SER 66 Ca 0.05 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.66 1qxn n SER 66 Cb 0.37 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.32 1qxn n SER 66 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 1qxn n ARG 67 N 0.00 0.00 -0.01 4.33 3.00 -1.26 0.04 116.66 122.75 1qxn n ARG 67 Ca 0.00 0.00 -0.21 0.00 -0.00 0.00 0.00 57.85 57.64 1qxn n ARG 67 Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 32.46 32.32 1qxn n ARG 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1qxn n GLY 68 N 0.00 -0.59 2.69 5.14 0.00 -1.26 -4.72 105.19 106.46 1qxn n GLY 68 Ca 0.00 -0.23 -0.04 0.00 0.00 0.00 0.00 46.02 45.75 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 -3.60 1.33 0.00 1.61 3.00 -1.19 -5.00 118.16 114.30 1qxn n LYS 69 Ca -0.32 -1.74 0.00 0.00 -0.00 0.00 0.00 58.31 56.25 1qxn n LYS 69 Cb 1.00 -0.00 0.00 0.00 0.00 0.00 0.00 35.03 36.03 1qxn n LYS 69 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.40 178.87 1qxn n LEU 70 N -1.05 0.00 -0.19 3.14 -0.00 0.11 -4.86 117.00 114.14 1qxn n LEU 70 Ca -0.09 0.00 -0.09 0.00 -0.00 0.00 0.00 56.01 55.83 1qxn n LEU 70 Cb 0.86 -0.21 -0.04 0.00 -0.00 0.00 0.00 43.42 44.03 1qxn n LEU 70 CO -0.09 0.00 0.57 -0.33 -0.00 0.00 0.00 177.39 177.55 1qxn h GLU 71 N 0.71 -0.23 0.00 1.47 3.07 -1.93 0.22 114.58 117.88 1qxn h GLU 71 Ca 0.00 0.02 0.00 0.00 -0.50 0.00 0.00 59.36 58.88 1qxn h GLU 71 Cb 0.00 0.05 0.00 0.00 -0.84 0.00 0.00 28.75 27.96 1qxn h GLU 71 CO 0.00 -0.15 0.00 -1.35 -1.40 0.00 0.00 179.01 176.11 1qxn h PRO 72 N -0.24 0.00 0.00 2.33 0.11 -1.93 -2.83 132.00 129.44 1qxn h PRO 72 Ca 0.17 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.28 1qxn h PRO 72 Cb 0.57 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.68 1qxn h PRO 72 CO -0.67 0.00 -0.86 1.28 -0.21 0.00 0.00 178.00 177.54 1qxn n LEU 73 N -2.83 0.71 -0.02 2.35 7.99 -0.49 -3.46 117.00 121.26 1qxn n LEU 73 Ca 0.02 0.19 -0.06 0.00 -0.01 0.00 0.00 56.01 56.16 1qxn n LEU 73 Cb 0.34 -0.12 0.14 0.00 -0.11 0.00 0.00 43.42 43.67 1qxn n LEU 73 CO 0.27 -0.07 0.68 0.25 -1.51 0.00 0.00 177.39 177.01 1qxn h LEU 74 N 0.00 0.61 -0.21 2.23 5.85 -0.36 -1.91 115.31 121.52 1qxn h LEU 74 Ca 0.00 -0.23 -0.20 0.00 0.84 0.00 0.00 57.88 58.29 1qxn h LEU 74 Cb 0.82 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.66 1qxn h LEU 74 CO 0.00 0.87 -0.91 0.00 -0.34 0.00 0.00 178.44 178.06 1qxn h ALA 75 N 1.17 0.50 0.00 1.25 0.00 -1.67 -3.23 119.26 117.27 1qxn h ALA 75 Ca 0.07 -0.79 -0.05 0.00 0.00 0.00 0.00 54.91 54.13 1qxn h ALA 75 Cb 0.76 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 1qxn h ALA 75 CO 0.06 1.04 -0.26 0.87 0.00 0.00 0.00 179.25 180.96 1qxn h LYS 76 N 0.04 0.00 0.11 0.00 1.57 -1.46 -3.23 116.57 113.60 1qxn h LYS 76 Ca -0.03 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.52 1qxn h LYS 76 Cb 1.58 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.90 1qxn h LYS 76 CO 0.13 0.26 -1.12 0.66 -0.57 0.00 0.00 179.45 178.80 1qxn h SER 77 N 0.00 0.36 -0.21 0.86 4.64 -1.41 -3.50 113.55 114.30 1qxn h SER 77 Ca -0.00 -0.87 0.00 0.00 -0.47 0.00 0.00 61.79 60.44 1qxn h SER 77 Cb 0.70 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 62.67 1qxn h SER 77 CO 0.03 1.50 0.00 0.61 -0.87 0.00 0.00 176.83 178.10 1qxn n GLY 78 N 1.69 0.83 3.85 -0.77 0.00 -1.22 -5.10 105.19 104.47 1qxn n GLY 78 Ca -0.21 -0.64 -0.35 0.00 0.00 0.00 0.00 46.02 44.82 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 -0.21 4.34 -0.02 0.99 1.43 -1.25 -5.10 118.68 118.87 1qxn s LEU 79 Ca 0.00 0.98 0.07 0.00 -1.03 0.00 0.00 54.13 54.15 1qxn s LEU 79 Cb 0.00 -3.17 -0.02 0.00 0.03 0.00 0.00 46.19 43.03 1qxn s LEU 79 CO 0.00 0.13 -0.23 -0.62 0.23 0.00 0.00 176.35 175.85 1qxn s ASP 80 N -1.74 2.73 0.00 2.29 2.15 -1.26 -5.02 116.67 115.82 1qxn s ASP 80 Ca 0.36 -0.42 0.05 0.00 0.43 0.00 0.00 52.55 52.97 1qxn s ASP 80 Cb -0.15 -0.30 0.31 0.00 -0.30 0.00 0.00 42.92 42.48 1qxn s ASP 80 CO 0.19 0.28 0.71 -0.81 -0.17 0.00 0.00 175.17 175.37 1qxn n PRO 81 N 2.49 0.37 -0.00 4.34 -0.04 -1.26 -1.40 135.00 139.49 1qxn n PRO 81 Ca -0.16 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.40 1qxn n PRO 81 Cb 0.52 -1.22 -0.12 0.00 -0.04 0.00 0.00 33.50 32.64 1qxn n PRO 81 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1qxn n GLU 82 N -0.72 0.64 -3.03 0.54 0.28 -1.26 -2.96 120.64 114.13 1qxn n GLU 82 Ca 0.04 -0.03 -0.41 0.00 -0.16 0.00 0.00 57.16 56.60 1qxn n GLU 82 Cb 0.02 -1.42 -0.06 0.00 1.43 0.00 0.00 31.44 31.42 1qxn n GLU 82 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 177.13 177.12 1qxn s LYS 83 N -2.89 4.13 0.20 3.44 3.01 -0.50 -4.83 119.74 122.30 1qxn s LYS 83 Ca 0.05 0.69 -0.30 0.00 -1.01 0.00 0.00 55.97 55.40 1qxn s LYS 83 Cb 0.14 -3.65 -0.09 0.00 -1.01 0.00 0.00 37.83 33.22 1qxn s LYS 83 CO 0.79 -0.45 1.39 -2.14 0.51 0.00 0.00 175.35 175.45 1qxn s PRO 84 N 2.63 4.32 0.07 -1.68 0.02 -1.26 -4.78 135.00 134.33 1qxn s PRO 84 Ca 0.29 2.16 0.02 0.00 0.02 0.00 0.00 61.00 63.50 1qxn s PRO 84 Cb -0.15 -3.17 -0.03 0.00 0.02 0.00 0.00 34.50 31.16 1qxn s PRO 84 CO 0.08 -0.37 -0.07 0.14 -0.33 0.00 0.00 177.00 176.45 1qxn s VAL 85 N 0.33 0.59 0.01 3.83 -7.23 -0.64 -2.52 120.40 114.78 1qxn s VAL 85 Ca 0.60 -1.55 0.07 0.00 -1.81 0.00 0.00 61.98 59.29 1qxn s VAL 85 Cb -0.39 -1.19 -0.02 0.00 0.56 0.00 0.00 36.38 35.34 1qxn s VAL 85 CO 0.38 -0.66 -0.20 0.54 -0.31 0.00 0.00 175.10 174.84 1qxn s VAL 86 N -2.65 1.60 -0.02 1.32 0.11 -0.58 -0.91 120.40 119.28 1qxn s VAL 86 Ca 0.02 -0.98 0.01 0.00 -2.93 0.00 0.00 61.98 58.09 1qxn s VAL 86 Cb -0.01 -1.36 -0.03 0.00 -1.53 0.00 0.00 36.38 33.44 1qxn s VAL 86 CO -0.03 0.35 -0.01 0.68 -3.33 0.00 0.00 175.10 172.77 1qxn s VAL 87 N -0.60 4.14 -0.02 2.04 -7.23 0.41 -0.32 120.40 118.82 1qxn s VAL 87 Ca 0.08 -0.52 0.06 0.00 -1.81 0.00 0.00 61.98 59.79 1qxn s VAL 87 Cb -0.08 -2.81 -0.02 0.00 0.56 0.00 0.00 36.38 34.03 1qxn s VAL 87 CO 0.00 0.44 -0.22 0.12 -0.31 0.00 0.00 175.10 175.14 1qxn s PHE 88 N -1.02 1.97 0.00 2.82 5.36 -0.46 -2.46 117.98 124.19 1qxn s PHE 88 Ca 0.18 -0.41 0.00 0.00 -0.96 0.00 0.00 56.93 55.74 1qxn s PHE 88 Cb -0.11 -1.28 0.00 0.00 -0.34 0.00 0.00 43.02 41.29 1qxn s PHE 88 CO 0.08 -0.06 0.00 0.00 -1.46 0.00 0.00 175.22 173.78 1qxn n LYS 90 N 0.02 0.77 -0.71 0.00 -0.00 -1.26 -1.03 118.16 115.95 1qxn n LYS 90 Ca 0.00 -0.10 -0.12 0.00 -0.00 0.00 0.00 58.31 58.09 1qxn n LYS 90 Cb 0.00 -1.48 0.04 0.00 -0.00 0.00 0.00 35.03 33.59 1qxn n LYS 90 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 1qxn n THR 91 N -2.45 2.38 0.00 0.58 -2.24 -1.26 -3.38 114.28 107.90 1qxn n THR 91 Ca -0.17 -1.21 0.00 0.00 -2.27 0.00 0.00 64.05 60.40 1qxn n THR 91 Cb 0.82 -1.18 0.00 0.00 -2.10 0.00 0.00 70.33 67.88 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 0.33 0.00 0.17 6.98 0.00 -1.26 -4.94 120.51 121.79 1qxn n ALA 92 Ca 0.24 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.71 1qxn n ALA 92 Cb 0.69 0.00 0.23 0.00 0.00 0.00 0.00 19.45 20.38 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 0.99 0.89 -3.47 0.00 0.00 -1.79 -3.48 119.26 112.40 1qxn h ALA 93 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.49 1qxn h ALA 93 Cb 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.72 1qxn h ALA 93 CO 0.00 0.58 -0.08 -2.13 0.00 0.00 0.00 179.25 177.62 1qxn n ARG 94 N -3.50 -0.45 0.33 0.00 3.00 -1.17 -4.88 116.66 110.00 1qxn n ARG 94 Ca 0.00 0.81 0.20 0.00 -0.00 0.00 0.00 57.85 58.86 1qxn n ARG 94 Cb 0.59 -2.36 1.07 0.00 0.00 0.00 0.00 32.46 31.76 1qxn n ARG 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1qxn h ALA 95 N 0.35 1.09 -0.50 5.13 0.00 -1.29 -1.02 119.26 123.01 1qxn h ALA 95 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.93 1qxn h ALA 95 Cb 0.37 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1qxn h ALA 95 CO 0.05 -0.09 0.33 0.00 0.00 0.00 0.00 179.25 179.54 1qxn h ALA 96 N 1.81 1.71 -0.08 0.00 0.00 -1.89 0.64 119.26 121.44 1qxn h ALA 96 Ca 0.00 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 1qxn h ALA 96 Cb 0.18 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1qxn h ALA 96 CO 0.00 0.25 -0.49 -0.07 0.00 0.00 0.00 179.25 178.94 1qxn h LEU 97 N 0.62 0.23 -0.13 0.00 -0.00 -1.52 -0.79 115.31 113.72 1qxn h LEU 97 Ca 0.19 -0.11 -0.24 0.00 -0.00 0.00 0.00 57.88 57.72 1qxn h LEU 97 Cb 0.02 -0.07 0.01 0.00 -0.00 0.00 0.00 40.66 40.62 1qxn h LEU 97 CO -0.05 0.69 -0.93 0.00 -0.00 0.00 0.00 178.44 178.16 1qxn h ALA 98 N 1.32 0.29 0.04 1.53 0.00 -1.12 -3.34 119.26 117.99 1qxn h ALA 98 Ca 0.01 -0.67 -0.35 0.00 0.00 0.00 0.00 54.91 53.90 1qxn h ALA 98 Cb 0.93 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.69 1qxn h ALA 98 CO 0.08 0.73 -1.94 0.41 0.00 0.00 0.00 179.25 178.52 1qxn n GLY 99 N 0.91 -0.59 0.29 0.00 0.00 0.02 -3.94 105.19 101.88 1qxn n GLY 99 Ca -0.08 -0.11 0.15 0.00 0.00 0.00 0.00 46.02 45.97 1qxn n GLY 99 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1qxn h LYS 100 N -0.45 0.00 0.03 1.61 2.10 -1.34 -1.77 116.57 116.75 1qxn h LYS 100 Ca -0.48 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.17 1qxn h LYS 100 Cb 1.72 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.05 1qxn h LYS 100 CO -0.12 0.04 -0.01 1.79 -2.00 0.00 0.00 179.45 179.14 1qxn h THR 101 N 0.00 1.37 -0.98 0.07 1.35 -1.75 -3.29 112.91 109.67 1qxn h THR 101 Ca -0.00 -1.35 0.11 0.00 -0.55 0.00 0.00 66.41 64.62 1qxn h THR 101 Cb 0.10 2.26 -0.08 0.00 -1.73 0.00 0.00 68.15 68.70 1qxn h THR 101 CO 0.00 0.34 0.62 -0.07 -0.25 0.00 0.00 175.52 176.17 1qxn h LEU 102 N -0.64 0.91 -1.51 3.87 3.38 -1.45 -0.03 115.31 119.83 1qxn h LEU 102 Ca -0.00 0.04 -0.05 0.00 0.09 0.00 0.00 57.88 57.95 1qxn h LEU 102 Cb 0.59 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 1qxn h LEU 102 CO 0.01 0.50 -0.25 0.08 0.09 0.00 0.00 178.44 178.87 1qxn h ARG 103 N 0.98 0.00 0.00 1.13 0.11 -1.60 0.61 114.38 115.61 1qxn h ARG 103 Ca 0.48 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.56 1qxn h ARG 103 Cb 0.46 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.54 1qxn h ARG 103 CO -0.24 0.25 0.00 0.39 0.10 0.00 0.00 179.97 180.47 1qxn n GLU 104 N -3.90 0.18 0.00 0.08 1.02 -0.05 -2.08 120.64 115.89 1qxn n GLU 104 Ca -0.02 0.07 0.09 0.00 -0.02 0.00 0.00 57.16 57.29 1qxn n GLU 104 Cb 0.33 -1.50 0.03 0.00 -0.02 0.00 0.00 31.44 30.28 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 -1.39 0.00 0.00 -0.32 4.01 0.15 -4.95 117.16 114.66 1qxn n TYR 105 Ca 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.83 1qxn n TYR 105 Cb 0.24 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.27 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 1.19 1.34 3.60 2.72 0.00 -0.88 -4.87 105.19 108.29 1qxn n GLY 106 Ca 0.09 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.68 1qxn n GLY 106 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1qxn n PHE 107 N 0.00 2.04 0.03 1.61 3.01 -0.88 -4.64 117.46 118.64 1qxn n PHE 107 Ca 0.00 -0.15 -0.13 0.00 1.01 0.00 0.00 57.45 58.18 1qxn n PHE 107 Cb 0.00 -2.73 -0.09 0.00 -0.01 0.00 0.00 39.48 36.65 1qxn n PHE 107 CO 0.00 0.00 0.00 0.87 1.01 0.00 0.00 176.76 178.64 1qxn h LYS 108 N 14.18 -0.07 -4.58 -1.08 1.57 -1.84 -3.39 116.57 121.37 1qxn h LYS 108 Ca -0.42 0.01 -0.65 0.00 -1.87 0.00 0.00 60.65 57.72 1qxn h LYS 108 Cb 1.24 0.02 -0.39 0.00 0.08 0.00 0.00 32.23 33.18 1qxn h LYS 108 CO 0.96 0.27 -0.74 0.99 -0.57 0.00 0.00 179.45 180.36 1qxn s THR 109 N -4.77 2.08 -0.09 -0.16 2.01 -1.26 -5.09 115.64 108.36 1qxn s THR 109 Ca -0.15 -2.09 0.04 0.00 0.31 0.00 0.00 61.69 59.80 1qxn s THR 109 Cb 0.03 -2.48 -0.00 0.00 0.01 0.00 0.00 72.50 70.06 1qxn s THR 109 CO 0.65 -0.50 -0.23 -0.51 -0.69 0.00 0.00 174.62 173.34 1qxn s ILE 110 N 1.03 1.94 -0.03 1.82 2.07 -1.26 -1.61 121.20 125.16 1qxn s ILE 110 Ca 0.07 -0.96 0.03 0.00 -1.41 0.00 0.00 60.65 58.39 1qxn s ILE 110 Cb -0.19 -1.67 -0.03 0.00 0.13 0.00 0.00 42.46 40.70 1qxn s ILE 110 CO -0.09 0.53 -0.11 -0.31 -1.91 0.00 0.00 174.94 173.05 1qxn s TYR 111 N 0.30 2.78 0.01 3.50 1.51 -0.08 -2.80 117.35 122.57 1qxn s TYR 111 Ca -0.16 -0.10 0.05 0.00 -1.01 0.00 0.00 57.07 55.85 1qxn s TYR 111 Cb -0.17 -1.62 -0.03 0.00 -0.11 0.00 0.00 41.96 40.03 1qxn s TYR 111 CO 0.07 0.27 -0.11 1.21 -1.11 0.00 0.00 175.55 175.89 1qxn s ASN 112 N -1.02 4.27 0.01 2.29 3.84 0.67 -0.44 114.94 124.56 1qxn s ASN 112 Ca 0.14 -0.25 -0.30 0.00 0.21 0.00 0.00 52.86 52.65 1qxn s ASN 112 Cb -0.11 -0.89 -0.03 0.00 -0.55 0.00 0.00 41.25 39.67 1qxn s ASN 112 CO 0.03 0.28 0.98 -0.94 -2.79 0.00 0.00 177.10 174.66 1qxn s SER 113 N -1.37 7.37 1.08 -4.21 1.04 -1.03 -0.10 113.70 116.49 1qxn s SER 113 Ca 0.16 1.68 -0.09 0.00 0.48 0.00 0.00 55.95 58.17 1qxn s SER 113 Cb -0.11 -2.57 0.13 0.00 0.10 0.00 0.00 66.02 63.57 1qxn s SER 113 CO 0.06 -0.25 0.56 1.21 0.98 0.00 0.00 173.24 175.80 1qxn n GLU 114 N 3.80 -1.61 0.00 4.02 0.00 -0.22 -4.64 120.64 121.99 1qxn n GLU 114 Ca 0.06 -0.89 0.00 0.00 0.00 0.00 0.00 57.16 56.33 1qxn n GLU 114 Cb 0.51 -0.75 0.00 0.00 0.00 0.00 0.00 31.44 31.20 1qxn n GLU 114 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1qxn n GLY 115 N -0.46 1.03 0.00 8.31 0.00 -1.26 -4.73 105.19 108.08 1qxn n GLY 115 Ca 0.08 0.69 0.00 0.00 0.00 0.00 0.00 46.02 46.79 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 0.00 0.87 0.15 -0.02 0.00 -1.26 -4.73 105.19 100.19 1qxn n GLY 116 Ca 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.34 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 0.00 -0.47 1.61 4.05 -1.95 -2.83 114.93 115.34 1qxn h MET 117 Ca 0.00 0.00 0.05 0.00 -0.28 0.00 0.00 59.70 59.47 1qxn h MET 117 Cb 0.00 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 30.77 1qxn h MET 117 CO 0.00 0.56 0.31 0.38 0.23 0.00 0.00 176.91 178.39 1qxn h ASP 118 N 0.00 0.39 0.16 1.39 2.03 -1.97 -1.51 116.42 116.91 1qxn h ASP 118 Ca -0.01 -0.00 -0.08 0.00 -0.73 0.00 0.00 57.03 56.21 1qxn h ASP 118 Cb 1.03 -0.09 -0.01 0.00 -0.83 0.00 0.00 39.33 39.43 1qxn h ASP 118 CO 0.07 0.26 -0.29 0.11 -1.03 0.00 0.00 179.24 178.36 1qxn h LYS 119 N 0.45 0.22 0.44 4.15 6.56 -1.88 0.68 116.57 127.18 1qxn h LYS 119 Ca 0.20 -0.08 -0.02 0.00 -1.06 0.00 0.00 60.65 59.69 1qxn h LYS 119 Cb 0.23 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 31.88 1qxn h LYS 119 CO -0.05 0.50 -0.21 2.35 -2.06 0.00 0.00 179.45 179.98 1qxn h TRP 120 N 0.19 -0.55 -0.56 -1.35 2.91 -1.37 0.12 115.95 115.34 1qxn h TRP 120 Ca 0.03 -0.01 -0.04 0.00 1.13 0.00 0.00 58.89 60.00 1qxn h TRP 120 Cb 0.62 0.18 -0.02 0.00 -0.51 0.00 0.00 29.16 29.43 1qxn h TRP 120 CO 0.01 -0.30 0.21 -0.07 -1.03 0.00 0.00 178.44 177.26 1qxn h LEU 121 N -0.67 0.79 -0.78 0.65 3.38 -1.51 -2.34 115.31 114.83 1qxn h LEU 121 Ca -0.06 -0.18 -0.13 0.00 0.09 0.00 0.00 57.88 57.60 1qxn h LEU 121 Cb 0.49 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 1qxn h LEU 121 CO 0.10 0.76 -0.50 1.05 0.09 0.00 0.00 178.44 179.94 1qxn h GLU 122 N 0.78 0.26 -0.01 1.13 4.11 -0.73 -2.85 114.58 117.27 1qxn h GLU 122 Ca 0.19 -0.15 0.00 0.00 0.07 0.00 0.00 59.36 59.46 1qxn h GLU 122 Cb 0.23 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1qxn h GLU 122 CO -0.01 0.71 0.00 0.39 0.07 0.00 0.00 179.01 180.17 1qxn n GLU 123 N -3.95 1.05 -1.72 1.06 -0.58 0.41 -4.86 120.64 112.04 1qxn n GLU 123 Ca -0.02 -0.07 -0.09 0.00 -0.42 0.00 0.00 57.16 56.56 1qxn n GLU 123 Cb 0.55 -1.34 -0.02 0.00 -0.57 0.00 0.00 31.44 30.06 1qxn n GLU 123 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1qxn n GLY 124 N 0.85 0.53 3.81 0.62 0.00 -1.08 -5.01 105.19 104.91 1qxn n GLY 124 Ca 0.16 -0.57 -0.31 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.33 2.92 -0.10 0.99 1.43 -0.88 -4.93 118.68 115.78 1qxn s LEU 125 Ca 0.00 1.54 -0.29 0.00 -1.03 0.00 0.00 54.13 54.35 1qxn s LEU 125 Cb 0.00 -4.29 -0.07 0.00 0.03 0.00 0.00 46.19 41.86 1qxn s LEU 125 CO 0.00 -1.72 2.05 -2.16 0.23 0.00 0.00 176.35 174.75 1qxn s PRO 126 N -5.06 3.68 0.06 1.29 0.04 -1.26 -4.78 135.00 128.96 1qxn s PRO 126 Ca 0.59 2.28 0.04 0.00 0.04 0.00 0.00 61.00 63.95 1qxn s PRO 126 Cb -0.15 -4.24 -0.03 0.00 0.04 0.00 0.00 34.50 30.12 1qxn s PRO 126 CO 0.55 -1.48 -0.11 -1.54 0.04 0.00 0.00 177.00 174.46 1qxn s SER 127 N 6.08 1.29 -0.48 6.66 1.04 -1.26 0.07 113.70 127.10 1qxn s SER 127 Ca 0.92 -0.60 -0.13 0.00 0.48 0.00 0.00 55.95 56.62 1qxn s SER 127 Cb -0.37 -0.01 0.10 0.00 0.10 0.00 0.00 66.02 65.85 1qxn s SER 127 CO 0.38 -0.15 0.39 -0.76 0.98 0.00 0.00 173.24 174.08 1qxn s LEU 128 N -1.72 5.73 -0.09 2.42 1.43 0.30 -4.68 118.68 122.06 1qxn s LEU 128 Ca -0.05 -1.64 0.02 0.00 -1.03 0.00 0.00 54.13 51.43 1qxn s LEU 128 Cb -0.09 -2.11 0.01 0.00 0.03 0.00 0.00 46.19 44.03 1qxn s LEU 128 CO 0.01 -0.70 -0.15 -0.62 0.23 0.00 0.00 176.35 175.12 1qxn s ASP 129 N 2.84 2.29 0.00 2.29 2.15 -1.26 -2.54 116.67 122.43 1qxn s ASP 129 Ca 0.04 -0.40 -0.02 0.00 0.43 0.00 0.00 52.55 52.60 1qxn s ASP 129 Cb -0.26 -1.03 -0.11 0.00 -0.30 0.00 0.00 42.92 41.22 1qxn s ASP 129 CO 0.03 0.03 2.30 -1.14 -0.17 0.00 0.00 175.17 176.22 1qxn n ARG 130 N 4.03 1.20 -2.96 4.34 0.63 -1.26 -4.79 116.66 117.85 1qxn n ARG 130 Ca -0.20 -0.40 -0.00 0.00 -0.92 0.00 0.00 57.85 56.33 1qxn n ARG 130 Cb 0.52 -1.49 0.00 0.00 0.45 0.00 0.00 32.46 31.93 1qxn n ARG 130 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1qxn n SER 131 N 2.09 -7.31 -3.90 6.15 7.64 -1.26 -4.79 113.62 112.24 1qxn n SER 131 Ca 0.17 0.92 -0.42 0.00 1.01 0.00 0.00 58.87 60.55 1qxn n SER 131 Cb 0.57 -3.49 -0.01 0.00 -1.01 0.00 0.00 64.21 60.26 1qxn n SER 131 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 1qxn n HIS 132 N 0.98 3.38 0.00 1.43 8.25 -1.26 -4.30 115.22 123.69 1qxn n HIS 132 Ca 0.00 -2.66 0.00 0.00 -0.26 0.00 0.00 57.72 54.80 1qxn n HIS 132 Cb 0.25 -2.42 0.00 0.00 1.12 0.00 0.00 29.99 28.95 1qxn n HIS 132 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1qxn n HIS 133 N 7.17 0.00 -3.11 4.41 -0.00 -1.26 -4.92 115.22 117.51 1qxn n HIS 133 Ca 0.51 0.00 -0.45 0.00 -0.00 0.00 0.00 57.72 57.78 1qxn n HIS 133 Cb 0.41 0.00 -0.02 0.00 -0.00 0.00 0.00 29.99 30.38 1qxn n HIS 133 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1qxn s HIS 134 N -1.18 3.48 -0.43 1.57 5.04 -1.26 -4.81 115.29 117.71 1qxn s HIS 134 Ca 0.00 -1.78 0.01 0.00 -1.54 0.00 0.00 55.06 51.75 1qxn s HIS 134 Cb 0.00 -4.08 0.20 0.00 0.04 0.00 0.00 32.58 28.74 1qxn s HIS 134 CO 0.00 -1.26 0.89 -1.01 -2.34 0.00 0.00 174.74 171.02 1qxn s HIS 135 N 1.36 -1.03 0.36 3.88 3.76 -1.26 -4.98 115.29 117.37 1qxn s HIS 135 Ca 0.28 -0.27 0.11 0.00 -0.15 0.00 0.00 55.06 55.03 1qxn s HIS 135 Cb -0.07 0.20 0.67 0.00 1.11 0.00 0.00 32.58 34.49 1qxn s HIS 135 CO -0.08 -0.79 1.81 1.25 -0.85 0.00 0.00 174.74 176.08 1qxn h HIS 136 N 4.90 0.11 0.00 1.40 -0.00 -2.03 -3.55 115.15 115.98 1qxn h HIS 136 Ca 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 1qxn h HIS 136 Cb 1.15 -0.03 0.00 0.00 -0.00 0.00 0.00 27.41 28.53 1qxn h HIS 136 CO 0.02 0.43 0.00 1.58 -0.00 0.00 0.00 177.93 179.96