#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 0.00 0.00 0.00 5.75 -1.26 -4.88 116.55 116.16 1qxn n ASP 2 Ca 0.00 -1.00 0.02 0.00 -0.01 0.00 0.00 54.79 53.80 1qxn n ASP 2 Cb 0.00 0.00 0.14 0.00 -1.03 0.00 0.00 41.12 40.23 1qxn n ASP 2 CO 0.00 0.00 0.00 1.15 -0.11 0.00 0.00 177.20 178.24 1qxn n MET 3 N 0.00 0.73 0.07 0.11 0.00 -1.26 -3.93 117.12 112.84 1qxn n MET 3 Ca 0.00 0.00 0.21 0.00 0.00 0.00 0.00 57.70 57.91 1qxn n MET 3 Cb 0.39 -1.10 0.69 0.00 0.00 0.00 0.00 33.22 33.19 1qxn n MET 3 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 175.97 176.75 1qxn h GLY 4 N 4.23 0.00 1.84 3.17 0.00 -2.02 0.59 103.07 110.88 1qxn h GLY 4 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.21 1qxn h GLY 4 CO 0.00 0.00 -0.53 1.05 0.00 0.00 0.00 176.54 177.06 1qxn h GLU 5 N 0.00 0.17 0.55 4.80 4.11 -2.01 -2.92 114.58 119.29 1qxn h GLU 5 Ca 0.23 -0.10 -0.03 0.00 0.07 0.00 0.00 59.36 59.53 1qxn h GLU 5 Cb 1.39 0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.65 1qxn h GLU 5 CO -0.00 0.66 -0.27 0.87 0.07 0.00 0.00 179.01 180.34 1qxn h LYS 6 N 0.14 -0.72 0.00 1.06 1.79 -0.11 -3.25 116.57 115.48 1qxn h LYS 6 Ca 0.00 0.05 -0.02 0.00 -2.18 0.00 0.00 60.65 58.50 1qxn h LYS 6 Cb 0.97 0.16 -0.00 0.00 -1.58 0.00 0.00 32.23 31.78 1qxn h LYS 6 CO 0.08 -0.41 -0.10 0.27 -1.08 0.00 0.00 179.45 178.21 1qxn h PHE 7 N -0.99 0.00 -0.39 -1.35 -5.15 -1.67 -3.30 116.94 104.09 1qxn h PHE 7 Ca -0.08 0.00 0.08 0.00 -0.20 0.00 0.00 57.97 57.77 1qxn h PHE 7 Cb 0.64 0.00 -0.07 0.00 0.22 0.00 0.00 35.95 36.74 1qxn h PHE 7 CO 0.00 0.10 -0.08 0.22 -2.00 0.00 0.00 178.31 176.55 1qxn h ASP 8 N 0.00 -0.33 -0.67 -0.68 3.58 -1.54 0.34 116.42 117.12 1qxn h ASP 8 Ca -0.00 0.11 0.04 0.00 0.42 0.00 0.00 57.03 57.60 1qxn h ASP 8 Cb 0.89 0.23 -0.05 0.00 1.72 0.00 0.00 39.33 42.12 1qxn h ASP 8 CO 0.01 -0.12 0.40 0.00 -2.88 0.00 0.00 179.24 176.65 1qxn h ALA 9 N 1.38 0.88 -0.28 -0.78 0.00 -1.65 -0.54 119.26 118.27 1qxn h ALA 9 Ca 0.19 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 1qxn h ALA 9 Cb 0.28 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1qxn h ALA 9 CO -0.39 0.12 -0.01 1.15 0.00 0.00 0.00 179.25 180.11 1qxn h THR 10 N 0.75 1.26 -0.31 0.00 2.02 -1.38 -0.95 112.91 114.30 1qxn h THR 10 Ca 0.28 -0.97 0.02 0.00 0.77 0.00 0.00 66.41 66.51 1qxn h THR 10 Cb 0.10 1.34 -0.02 0.00 -1.74 0.00 0.00 68.15 67.82 1qxn h THR 10 CO -0.14 0.31 0.17 0.15 0.37 0.00 0.00 175.52 176.38 1qxn h PHE 11 N 0.29 0.32 0.00 3.16 3.04 -0.02 -0.10 116.94 123.62 1qxn h PHE 11 Ca 0.08 0.01 -0.03 0.00 3.98 0.00 0.00 57.97 62.01 1qxn h PHE 11 Cb 0.45 -0.10 -0.00 0.00 2.56 0.00 0.00 35.95 38.86 1qxn h PHE 11 CO 0.04 0.18 -0.16 -0.22 -2.02 0.00 0.00 178.31 176.13 1qxn h LYS 12 N 0.35 0.00 -0.10 1.11 1.63 -1.06 -0.88 116.57 117.62 1qxn h LYS 12 Ca 0.13 0.00 -0.19 0.00 -0.85 0.00 0.00 60.65 59.73 1qxn h LYS 12 Cb 0.02 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 31.66 1qxn h LYS 12 CO -0.07 0.16 -0.69 0.00 -3.45 0.00 0.00 179.45 175.41 1qxn h ALA 13 N 1.84 0.21 -0.01 5.00 0.00 0.07 -2.07 119.26 124.31 1qxn h ALA 13 Ca -0.00 -0.57 -0.00 0.00 0.00 0.00 0.00 54.91 54.33 1qxn h ALA 13 Cb 0.37 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1qxn h ALA 13 CO 0.02 0.53 -0.01 1.96 0.00 0.00 0.00 179.25 181.75 1qxn h GLN 14 N 0.28 0.02 -0.40 0.00 4.20 -0.75 -2.65 115.11 115.82 1qxn h GLN 14 Ca -0.06 -0.01 -0.04 0.00 0.06 0.00 0.00 58.65 58.60 1qxn h GLN 14 Cb 1.33 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 29.10 1qxn h GLN 14 CO 0.14 0.57 0.09 0.28 -0.67 0.00 0.00 178.83 179.24 1qxn h VAL 15 N -0.53 1.18 -0.23 -0.54 2.07 -1.27 -2.32 116.25 114.61 1qxn h VAL 15 Ca 0.00 -0.66 -0.12 0.00 0.82 0.00 0.00 66.70 66.74 1qxn h VAL 15 Cb 0.56 0.78 -0.01 0.00 -1.52 0.00 0.00 31.29 31.11 1qxn h VAL 15 CO 0.00 0.24 -0.36 0.11 0.02 0.00 0.00 177.57 177.58 1qxn h LYS 16 N 0.58 0.51 -0.00 1.57 1.79 -1.41 -2.92 116.57 116.69 1qxn h LYS 16 Ca 0.13 -0.24 0.00 0.00 -2.18 0.00 0.00 60.65 58.36 1qxn h LYS 16 Cb 0.23 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 30.87 1qxn h LYS 16 CO -0.00 0.80 0.00 0.00 -1.08 0.00 0.00 179.45 179.17 1qxn h ALA 17 N 1.18 1.61 -0.57 3.86 0.00 -1.03 -2.50 119.26 121.80 1qxn h ALA 17 Ca 0.05 -0.00 0.01 0.00 0.00 0.00 0.00 54.91 54.96 1qxn h ALA 17 Cb 0.83 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1qxn h ALA 17 CO 0.07 -0.00 0.38 0.00 0.00 0.00 0.00 179.25 179.70 1qxn h ALA 18 N 2.00 1.59 0.00 0.00 0.00 -1.49 -1.40 119.26 119.96 1qxn h ALA 18 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1qxn h ALA 18 Cb 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.56 1qxn h ALA 18 CO -0.00 0.38 0.00 1.57 0.00 0.00 0.00 179.25 181.20 1qxn h LYS 19 N 0.78 0.00 0.00 0.00 2.10 -1.62 -3.13 116.57 114.70 1qxn h LYS 19 Ca 0.21 0.00 -0.07 0.00 -2.00 0.00 0.00 60.65 58.79 1qxn h LYS 19 Cb -0.09 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.23 1qxn h LYS 19 CO -0.05 0.00 -0.34 0.00 -2.00 0.00 0.00 179.45 177.06 1qxn h ALA 20 N 2.06 0.92 -0.23 0.07 0.00 -1.34 -3.19 119.26 117.53 1qxn h ALA 20 Ca 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1qxn h ALA 20 Cb 0.70 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.44 1qxn h ALA 20 CO 0.00 0.43 0.00 -3.47 0.00 0.00 0.00 179.25 176.21 1qxn n ASP 21 N -3.38 2.51 -4.03 0.00 2.03 -1.18 -4.87 116.55 107.63 1qxn n ASP 21 Ca 0.01 -2.28 -0.10 0.00 0.52 0.00 0.00 54.79 52.94 1qxn n ASP 21 Cb 0.54 -0.49 -0.08 0.00 -0.72 0.00 0.00 41.12 40.37 1qxn n ASP 21 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1qxn s MET 22 N -1.66 1.07 -0.59 -0.67 0.23 -1.21 -4.71 119.30 111.76 1qxn s MET 22 Ca 0.20 -1.27 -0.25 0.00 -1.03 0.00 0.00 55.69 53.34 1qxn s MET 22 Cb 0.14 0.33 0.04 0.00 -1.53 0.00 0.00 34.83 33.81 1qxn s MET 22 CO 0.07 -0.36 1.05 0.08 -2.03 0.00 0.00 175.02 173.84 1qxn s VAL 23 N -4.00 4.20 -0.38 5.16 1.01 -1.24 -4.91 120.40 120.24 1qxn s VAL 23 Ca 0.19 0.39 -0.27 0.00 0.00 0.00 0.00 61.98 62.30 1qxn s VAL 23 Cb 0.05 -4.65 0.02 0.00 0.00 0.00 0.00 36.38 31.79 1qxn s VAL 23 CO 0.00 -1.31 0.99 -0.04 0.00 0.00 0.00 175.10 174.75 1qxn s MET 24 N 4.46 3.86 0.08 2.72 -1.94 -1.26 -0.28 119.30 126.94 1qxn s MET 24 Ca 0.33 0.67 0.09 0.00 -1.71 0.00 0.00 55.69 55.07 1qxn s MET 24 Cb -0.11 -3.81 -0.03 0.00 2.01 0.00 0.00 34.83 32.89 1qxn s MET 24 CO 0.19 -1.01 -0.23 -0.51 -0.01 0.00 0.00 175.02 173.45 1qxn s LEU 25 N 3.66 2.23 0.34 -0.03 1.43 0.10 -4.86 118.68 121.55 1qxn s LEU 25 Ca 0.41 -0.62 -0.27 0.00 -1.03 0.00 0.00 54.13 52.62 1qxn s LEU 25 Cb -0.11 -1.06 -0.09 0.00 0.03 0.00 0.00 46.19 44.96 1qxn s LEU 25 CO 0.20 0.16 1.08 -0.44 0.23 0.00 0.00 176.35 177.57 1qxn s SER 26 N -1.54 7.00 0.52 2.29 0.01 -1.26 0.03 113.70 120.75 1qxn s SER 26 Ca 0.09 2.17 0.35 0.00 1.31 0.00 0.00 55.95 59.87 1qxn s SER 26 Cb -0.10 -2.61 1.50 0.00 0.21 0.00 0.00 66.02 65.03 1qxn s SER 26 CO 0.03 -0.32 1.78 1.55 0.41 0.00 0.00 173.24 176.69 1qxn h PRO 27 N 3.17 0.05 -0.10 12.44 0.13 -1.91 0.50 132.00 146.28 1qxn h PRO 27 Ca -0.47 -0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.45 1qxn h PRO 27 Cb 1.21 -0.01 0.01 0.00 0.13 0.00 0.00 31.00 32.34 1qxn h PRO 27 CO 0.65 0.04 -0.72 1.57 -0.23 0.00 0.00 178.00 179.30 1qxn h LYS 28 N 0.05 0.66 -0.63 0.86 2.10 -1.94 0.40 116.57 118.07 1qxn h LYS 28 Ca 0.60 -0.58 -0.03 0.00 -2.00 0.00 0.00 60.65 58.63 1qxn h LYS 28 Cb 2.26 0.13 -0.03 0.00 -0.90 0.00 0.00 32.23 33.69 1qxn h LYS 28 CO -0.06 1.19 0.27 -0.44 -2.00 0.00 0.00 179.45 178.41 1qxn h ASP 29 N 0.33 0.84 -0.10 7.07 3.32 -0.58 0.36 116.42 127.66 1qxn h ASP 29 Ca -0.06 -0.10 -0.06 0.00 0.02 0.00 0.00 57.03 56.83 1qxn h ASP 29 Cb 1.37 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 40.70 1qxn h ASP 29 CO 0.15 0.74 -0.17 0.00 -1.72 0.00 0.00 179.24 178.24 1qxn h ALA 30 N 1.39 0.15 -0.09 3.45 0.00 -0.31 -3.08 119.26 120.77 1qxn h ALA 30 Ca 0.22 -0.35 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 1qxn h ALA 30 Cb 0.15 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1qxn h ALA 30 CO -0.02 0.06 -0.29 -0.92 0.00 0.00 0.00 179.25 178.08 1qxn h TYR 31 N -0.16 0.17 0.20 0.00 3.20 -0.71 -1.35 116.97 118.32 1qxn h TYR 31 Ca 0.01 -0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.84 1qxn h TYR 31 Cb 0.74 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.96 1qxn h TYR 31 CO 0.11 0.44 -0.16 -0.22 -1.64 0.00 0.00 178.16 176.68 1qxn h LYS 32 N 0.14 -0.36 0.00 1.82 3.64 -0.89 -1.05 116.57 119.86 1qxn h LYS 32 Ca 0.02 0.02 -0.07 0.00 -1.27 0.00 0.00 60.65 59.35 1qxn h LYS 32 Cb 0.59 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.49 1qxn h LYS 32 CO 0.04 -0.24 -0.35 1.37 -2.27 0.00 0.00 179.45 178.00 1qxn h LEU 33 N -0.38 0.00 0.54 5.20 8.10 -1.46 -2.53 115.31 124.78 1qxn h LEU 33 Ca -0.01 0.00 -0.03 0.00 0.11 0.00 0.00 57.88 57.95 1qxn h LEU 33 Cb 0.34 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.56 1qxn h LEU 33 CO -0.01 0.35 -0.26 -0.07 -4.11 0.00 0.00 178.44 174.33 1qxn h LEU 34 N 0.00 -0.62 -0.55 0.17 3.38 -0.55 0.14 115.31 117.29 1qxn h LEU 34 Ca -0.00 0.02 -0.16 0.00 0.09 0.00 0.00 57.88 57.83 1qxn h LEU 34 Cb 0.82 0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.72 1qxn h LEU 34 CO 0.05 -0.44 -0.70 0.06 0.09 0.00 0.00 178.44 177.50 1qxn h GLN 35 N -0.74 0.17 0.00 1.13 -0.00 -1.22 -3.21 115.11 111.24 1qxn h GLN 35 Ca -0.07 -0.14 -0.16 0.00 -0.00 0.00 0.00 58.65 58.28 1qxn h GLN 35 Cb 0.56 0.03 -0.02 0.00 -0.00 0.00 0.00 27.48 28.05 1qxn h GLN 35 CO 0.12 0.80 -0.74 1.49 -0.00 0.00 0.00 178.83 180.50 1qxn h GLU 36 N 0.12 0.00 -4.15 0.06 4.81 -1.40 -3.41 114.58 110.61 1qxn h GLU 36 Ca -0.02 0.00 -0.62 0.00 -0.13 0.00 0.00 59.36 58.59 1qxn h GLU 36 Cb 1.24 0.00 -0.40 0.00 0.63 0.00 0.00 28.75 30.22 1qxn h GLU 36 CO 0.10 0.74 -0.74 -0.80 -0.73 0.00 0.00 179.01 177.59 1qxn s ASN 37 N -6.66 4.37 0.00 1.04 0.01 0.50 -4.97 114.94 109.23 1qxn s ASN 37 Ca 0.01 -1.85 0.09 0.00 -0.71 0.00 0.00 52.86 50.40 1qxn s ASN 37 Cb 0.10 -1.25 0.55 0.00 0.41 0.00 0.00 41.25 41.07 1qxn s ASN 37 CO 0.78 -0.39 0.99 -2.65 -1.51 0.00 0.00 177.10 174.32 1qxn n PRO 38 N 4.55 0.31 0.04 -0.60 -0.02 -1.26 -1.25 135.00 136.77 1qxn n PRO 38 Ca 0.00 0.00 0.02 0.00 -2.02 0.00 0.00 63.50 61.50 1qxn n PRO 38 Cb 0.42 -1.47 -0.07 0.00 -0.02 0.00 0.00 33.50 32.36 1qxn n PRO 38 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 1qxn n ASP 39 N -0.97 0.81 -4.51 2.55 8.00 -1.26 -4.74 116.55 116.44 1qxn n ASP 39 Ca 0.07 0.35 -0.43 0.00 0.71 0.00 0.00 54.79 55.49 1qxn n ASP 39 Cb 0.03 0.28 -0.05 0.00 -0.02 0.00 0.00 41.12 41.36 1qxn n ASP 39 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1qxn s ILE 40 N -3.00 4.60 0.07 0.53 1.01 -0.38 -4.08 121.20 119.94 1qxn s ILE 40 Ca -0.03 0.14 -0.09 0.00 0.00 0.00 0.00 60.65 60.67 1qxn s ILE 40 Cb 0.09 -4.40 -0.05 0.00 0.01 0.00 0.00 42.46 38.11 1qxn s ILE 40 CO 0.81 -0.89 0.37 -0.89 0.00 0.00 0.00 174.94 174.33 1qxn s THR 41 N 3.38 5.15 -0.18 2.92 2.01 -1.05 -4.66 115.64 123.22 1qxn s THR 41 Ca 0.26 0.35 -0.08 0.00 0.31 0.00 0.00 61.69 62.53 1qxn s THR 41 Cb -0.14 -3.62 -0.04 0.00 0.01 0.00 0.00 72.50 68.70 1qxn s THR 41 CO 0.19 0.29 0.07 -0.22 -0.69 0.00 0.00 174.62 174.25 1qxn s LEU 42 N -1.93 3.85 -0.21 4.42 2.96 -0.72 -1.58 118.68 125.48 1qxn s LEU 42 Ca 0.32 0.10 -0.03 0.00 -0.22 0.00 0.00 54.13 54.30 1qxn s LEU 42 Cb -0.14 -1.98 -0.00 0.00 0.50 0.00 0.00 46.19 44.58 1qxn s LEU 42 CO 0.18 0.18 -0.08 -0.63 -1.32 0.00 0.00 176.35 174.68 1qxn s ILE 43 N 0.35 3.06 -0.17 6.68 1.01 0.21 -1.26 121.20 131.09 1qxn s ILE 43 Ca 0.04 -0.60 -0.08 0.00 0.00 0.00 0.00 60.65 60.01 1qxn s ILE 43 Cb -0.12 -2.37 -0.04 0.00 0.01 0.00 0.00 42.46 39.93 1qxn s ILE 43 CO -0.00 0.45 0.09 -0.62 0.00 0.00 0.00 174.94 174.86 1qxn s ASP 44 N 1.38 5.91 -0.41 3.58 2.15 -1.04 -1.21 116.67 127.03 1qxn s ASP 44 Ca 0.05 0.20 -0.02 0.00 0.43 0.00 0.00 52.55 53.20 1qxn s ASP 44 Cb -0.14 -1.99 0.11 0.00 -0.30 0.00 0.00 42.92 40.61 1qxn s ASP 44 CO -0.05 0.23 0.20 0.68 -0.17 0.00 0.00 175.17 176.06 1qxn s VAL 45 N 0.04 3.20 0.28 1.11 -7.23 -1.16 -2.66 120.40 113.99 1qxn s VAL 45 Ca 0.07 -2.14 -0.08 0.00 -1.81 0.00 0.00 61.98 58.03 1qxn s VAL 45 Cb -0.12 -3.20 0.03 0.00 0.56 0.00 0.00 36.38 33.65 1qxn s VAL 45 CO 0.00 -0.69 0.51 0.54 -0.31 0.00 0.00 175.10 175.15 1qxn n ARG 46 N 4.50 0.74 -3.96 4.82 5.12 -1.26 -4.71 116.66 121.90 1qxn n ARG 46 Ca -0.01 -1.77 -0.23 0.00 -1.93 0.00 0.00 57.85 53.91 1qxn n ARG 46 Cb 0.41 2.02 -0.06 0.00 -1.16 0.00 0.00 32.46 33.68 1qxn n ARG 46 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 1qxn s ASP 47 N -2.54 4.66 0.36 0.55 1.01 -1.26 -4.64 116.67 114.81 1qxn s ASP 47 Ca 0.15 -0.92 0.19 0.00 0.71 0.00 0.00 52.55 52.68 1qxn s ASP 47 Cb -0.03 -0.56 0.36 0.00 1.01 0.00 0.00 42.92 43.70 1qxn s ASP 47 CO 0.11 -0.53 1.58 1.55 0.21 0.00 0.00 175.17 178.10 1qxn h PRO 48 N 1.33 0.00 -0.01 8.23 0.13 -2.01 -3.11 132.00 136.56 1qxn h PRO 48 Ca -0.43 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.70 1qxn h PRO 48 Cb 1.26 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.39 1qxn h PRO 48 CO 0.65 0.31 -0.01 0.22 -0.23 0.00 0.00 178.00 178.93 1qxn h ASP 49 N 0.00 0.04 0.20 1.44 1.82 -1.99 -0.74 116.42 117.19 1qxn h ASP 49 Ca -0.00 -0.48 -0.13 0.00 -0.39 0.00 0.00 57.03 56.02 1qxn h ASP 49 Cb 1.13 -0.01 -0.01 0.00 0.68 0.00 0.00 39.33 41.12 1qxn h ASP 49 CO 0.04 0.51 -0.49 1.05 -1.61 0.00 0.00 179.24 178.75 1qxn h GLU 50 N -0.44 0.33 -0.61 0.28 9.09 -1.99 -2.58 114.58 118.65 1qxn h GLU 50 Ca 0.00 -0.18 -0.04 0.00 0.05 0.00 0.00 59.36 59.19 1qxn h GLU 50 Cb 0.50 0.01 -0.03 0.00 -1.65 0.00 0.00 28.75 27.58 1qxn h GLU 50 CO 0.00 0.75 0.24 1.25 0.05 0.00 0.00 179.01 181.30 1qxn h LEU 51 N 0.26 0.82 -0.80 3.06 5.85 -1.50 -0.07 115.31 122.93 1qxn h LEU 51 Ca 0.01 -0.11 -0.09 0.00 0.84 0.00 0.00 57.88 58.53 1qxn h LEU 51 Cb 0.95 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.75 1qxn h LEU 51 CO 0.08 0.74 -0.10 0.50 -0.34 0.00 0.00 178.44 179.32 1qxn h LYS 52 N 0.88 0.79 0.00 1.25 3.64 -0.86 -1.50 116.57 120.78 1qxn h LYS 52 Ca 0.21 -0.26 -0.00 0.00 -1.27 0.00 0.00 60.65 59.33 1qxn h LYS 52 Cb 0.18 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 1qxn h LYS 52 CO -0.02 0.86 -0.00 0.00 -2.27 0.00 0.00 179.45 178.03 1qxn h ALA 53 N 1.17 -0.00 0.00 5.00 0.00 -0.93 -3.42 119.26 121.08 1qxn h ALA 53 Ca 0.12 -0.46 -0.37 0.00 0.00 0.00 0.00 54.91 54.20 1qxn h ALA 53 Cb 0.59 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.31 1qxn h ALA 53 CO 0.04 -0.01 -2.40 0.00 0.00 0.00 0.00 179.25 176.88 1qxn n MET 54 N -4.63 0.70 0.00 0.00 0.00 -0.13 -5.06 117.12 108.01 1qxn n MET 54 Ca -0.09 0.05 0.00 0.00 0.00 0.00 0.00 57.70 57.65 1qxn n MET 54 Cb 0.45 -1.51 0.00 0.00 0.00 0.00 0.00 33.22 32.15 1qxn n MET 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1qxn n GLY 55 N 1.95 1.56 3.14 3.17 0.00 -0.56 -4.96 105.19 109.49 1qxn n GLY 55 Ca -0.37 -2.16 -0.08 0.00 0.00 0.00 0.00 46.02 43.40 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 -1.35 0.70 0.33 1.61 -2.85 -1.13 -4.60 119.74 112.45 1qxn s LYS 56 Ca 0.00 -0.97 -0.29 0.00 -1.00 0.00 0.00 55.97 53.71 1qxn s LYS 56 Cb 0.00 0.27 -0.11 0.00 -2.06 0.00 0.00 37.83 35.93 1qxn s LYS 56 CO 0.00 -0.18 1.45 -1.25 0.10 0.00 0.00 175.35 175.47 1qxn s PRO 57 N -3.49 4.20 -0.55 1.78 0.04 -1.26 0.72 135.00 136.43 1qxn s PRO 57 Ca 0.03 2.44 -0.03 0.00 0.04 0.00 0.00 61.00 63.48 1qxn s PRO 57 Cb 0.04 -3.02 0.14 0.00 0.04 0.00 0.00 34.50 31.70 1qxn s PRO 57 CO -0.09 -0.45 0.36 0.34 0.04 0.00 0.00 177.00 177.21 1qxn s ASP 58 N -0.05 5.27 0.18 6.66 2.15 0.53 -4.51 116.67 126.89 1qxn s ASP 58 Ca 0.54 -2.54 0.04 0.00 0.43 0.00 0.00 52.55 51.02 1qxn s ASP 58 Cb -0.44 -1.85 -0.05 0.00 -0.30 0.00 0.00 42.92 40.28 1qxn s ASP 58 CO 0.55 -0.44 -0.05 0.68 -0.17 0.00 0.00 175.17 175.74 1qxn s VAL 59 N 0.39 1.04 0.20 1.11 -7.23 -1.26 -4.58 120.40 110.08 1qxn s VAL 59 Ca 0.14 -2.04 -0.11 0.00 -1.81 0.00 0.00 61.98 58.16 1qxn s VAL 59 Cb -0.21 -2.06 0.12 0.00 0.56 0.00 0.00 36.38 34.79 1qxn s VAL 59 CO -0.04 -0.56 1.76 0.07 -0.31 0.00 0.00 175.10 176.03 1qxn h LYS 60 N 2.66 0.45 -2.45 4.82 2.10 -1.97 -3.28 116.57 118.89 1qxn h LYS 60 Ca -0.37 -0.03 -0.60 0.00 -2.00 0.00 0.00 60.65 57.65 1qxn h LYS 60 Cb 1.20 -0.10 -0.42 0.00 -0.90 0.00 0.00 32.23 32.02 1qxn h LYS 60 CO 0.64 0.30 -0.64 0.27 -2.00 0.00 0.00 179.45 178.01 1qxn n ASN 61 N -4.94 3.07 -4.33 7.07 0.23 -1.26 -5.05 115.26 110.04 1qxn n ASN 61 Ca 0.07 -3.27 -0.33 0.00 -0.53 0.00 0.00 54.58 50.52 1qxn n ASN 61 Cb 0.22 -0.69 -0.15 0.00 -2.08 0.00 0.00 39.78 37.08 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 -1.96 2.79 -0.17 -2.53 5.04 -1.24 -1.75 117.35 117.53 1qxn s TYR 62 Ca 0.35 -0.78 0.01 0.00 -2.44 0.00 0.00 57.07 54.21 1qxn s TYR 62 Cb 0.09 -1.86 0.02 0.00 0.35 0.00 0.00 41.96 40.56 1qxn s TYR 62 CO -0.08 -0.30 -0.20 0.15 -1.34 0.00 0.00 175.55 173.78 1qxn s LYS 63 N 0.51 2.93 -0.33 4.97 1.02 -0.39 -5.00 119.74 123.46 1qxn s LYS 63 Ca -0.09 -0.81 -0.21 0.00 0.02 0.00 0.00 55.97 54.88 1qxn s LYS 63 Cb -0.16 -2.48 -0.00 0.00 -0.52 0.00 0.00 37.83 34.66 1qxn s LYS 63 CO 0.04 -0.16 0.65 -1.58 -0.92 0.00 0.00 175.35 173.38 1qxn s HIS 64 N 1.17 3.18 -0.58 3.18 5.65 -1.26 -2.48 115.29 124.15 1qxn s HIS 64 Ca 0.02 0.50 -0.04 0.00 0.25 0.00 0.00 55.06 55.78 1qxn s HIS 64 Cb -0.14 -3.08 0.15 0.00 -1.18 0.00 0.00 32.58 28.33 1qxn s HIS 64 CO -0.10 -0.55 0.41 -1.64 -0.65 0.00 0.00 174.74 172.21 1qxn s MET 65 N 2.69 2.52 -0.24 2.88 -1.94 -1.09 -4.99 119.30 119.13 1qxn s MET 65 Ca 0.26 -2.29 -0.06 0.00 -1.71 0.00 0.00 55.69 51.89 1qxn s MET 65 Cb -0.15 -3.78 -0.02 0.00 2.01 0.00 0.00 34.83 32.89 1qxn s MET 65 CO 0.13 -1.16 0.03 -1.12 -0.01 0.00 0.00 175.02 172.89 1qxn s SER 66 N 1.28 4.82 0.00 3.03 0.01 -1.26 -3.88 113.70 117.70 1qxn s SER 66 Ca 0.14 -0.29 0.00 0.00 1.31 0.00 0.00 55.95 57.11 1qxn s SER 66 Cb -0.21 -1.85 0.00 0.00 0.21 0.00 0.00 66.02 64.17 1qxn s SER 66 CO -0.04 -0.03 0.00 -1.14 0.41 0.00 0.00 173.24 172.44 1qxn n ARG 67 N 4.88 0.00 -0.00 12.44 3.00 -1.26 -4.88 116.66 130.83 1qxn n ARG 67 Ca -0.17 0.00 -0.17 0.00 -0.00 0.00 0.00 57.85 57.51 1qxn n ARG 67 Cb 0.51 0.00 -0.12 0.00 0.00 0.00 0.00 32.46 32.85 1qxn n ARG 67 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 1qxn h GLY 68 N 0.00 0.30 -5.00 5.14 0.00 -2.01 -3.43 103.07 98.06 1qxn h GLY 68 Ca 0.00 -0.57 -0.17 0.00 0.00 0.00 0.00 47.33 46.59 1qxn h GLY 68 CO 0.00 0.50 -0.16 1.17 0.00 0.00 0.00 176.54 178.05 1qxn n LYS 69 N -4.34 0.78 -0.15 4.80 3.00 -1.26 -5.00 118.16 115.99 1qxn n LYS 69 Ca -0.11 -1.40 0.00 0.00 -0.00 0.00 0.00 58.31 56.80 1qxn n LYS 69 Cb 0.62 -0.17 0.00 0.00 0.00 0.00 0.00 35.03 35.48 1qxn n LYS 69 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 1qxn n LEU 70 N -0.35 0.03 0.01 3.14 0.00 -1.25 -4.74 117.00 113.84 1qxn n LEU 70 Ca -0.09 0.00 -0.08 0.00 0.00 0.00 0.00 56.01 55.84 1qxn n LEU 70 Cb 0.76 -0.11 -0.05 0.00 0.00 0.00 0.00 43.42 44.02 1qxn n LEU 70 CO -0.08 -0.01 0.50 -0.33 0.00 0.00 0.00 177.39 177.47 1qxn h GLU 71 N 1.81 -0.32 0.00 1.96 3.07 -1.94 0.13 114.58 119.29 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 0.07 0.00 0.00 -0.84 0.00 0.00 28.75 27.98 1qxn h GLU 71 CO 0.00 -0.21 0.00 -1.35 -1.40 0.00 0.00 179.01 176.05 1qxn h PRO 72 N -0.33 0.00 0.00 2.33 0.11 -1.99 -3.27 132.00 128.85 1qxn h PRO 72 Ca 0.01 0.00 -0.27 0.00 0.11 0.00 0.00 66.00 65.85 1qxn h PRO 72 Cb 0.37 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 31.43 1qxn h PRO 72 CO -0.20 0.00 -1.74 1.28 -0.21 0.00 0.00 178.00 177.13 1qxn n LEU 73 N -2.66 0.75 0.24 2.35 7.99 -1.03 -4.15 117.00 120.49 1qxn n LEU 73 Ca 0.03 0.35 0.06 0.00 -0.01 0.00 0.00 56.01 56.44 1qxn n LEU 73 Cb 0.35 0.19 0.56 0.00 -0.11 0.00 0.00 43.42 44.40 1qxn n LEU 73 CO 0.27 0.35 0.96 0.25 -1.51 0.00 0.00 177.39 177.70 1qxn h LEU 74 N 0.00 0.00 -0.72 2.23 6.46 -0.80 -0.92 115.31 121.55 1qxn h LEU 74 Ca -0.29 0.00 -0.14 0.00 -0.12 0.00 0.00 57.88 57.33 1qxn h LEU 74 Cb 1.94 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 41.86 1qxn h LEU 74 CO 0.07 0.12 -0.55 0.00 -0.62 0.00 0.00 178.44 177.45 1qxn h ALA 75 N 1.88 0.91 0.00 1.25 0.00 -1.73 -3.19 119.26 118.38 1qxn h ALA 75 Ca -0.00 -0.51 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1qxn h ALA 75 Cb 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1qxn h ALA 75 CO 0.02 0.69 -0.45 0.87 0.00 0.00 0.00 179.25 180.38 1qxn h LYS 76 N 0.19 0.00 0.00 0.00 1.57 -1.36 -3.33 116.57 113.64 1qxn h LYS 76 Ca 0.00 0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.66 1qxn h LYS 76 Cb 1.03 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.33 1qxn h LYS 76 CO 0.09 0.00 -0.56 0.66 -0.57 0.00 0.00 179.45 179.07 1qxn h SER 77 N 0.00 0.00 -0.13 0.86 4.64 -1.36 -3.48 113.55 114.08 1qxn h SER 77 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1qxn h SER 77 Cb 0.77 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.86 1qxn h SER 77 CO 0.00 0.56 0.00 0.61 -0.87 0.00 0.00 176.83 177.13 1qxn n GLY 78 N 0.62 0.90 3.51 -0.77 0.00 -1.25 -5.12 105.19 103.08 1qxn n GLY 78 Ca 0.00 -0.80 -0.31 0.00 0.00 0.00 0.00 46.02 44.92 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 -0.13 2.80 0.04 0.99 1.43 -1.26 -5.13 118.68 117.42 1qxn s LEU 79 Ca 0.00 -0.37 0.02 0.00 -1.03 0.00 0.00 54.13 52.75 1qxn s LEU 79 Cb 0.00 -1.63 -0.02 0.00 0.03 0.00 0.00 46.19 44.56 1qxn s LEU 79 CO 0.00 0.24 -0.07 -1.81 0.23 0.00 0.00 176.35 174.94 1qxn s ASP 80 N -1.61 0.75 0.00 2.29 1.01 -1.26 -5.00 116.67 112.85 1qxn s ASP 80 Ca 0.16 -0.55 0.00 0.00 0.71 0.00 0.00 52.55 52.87 1qxn s ASP 80 Cb -0.11 0.05 0.00 0.00 1.01 0.00 0.00 42.92 43.87 1qxn s ASP 80 CO 0.07 -0.23 0.44 -0.81 0.21 0.00 0.00 175.17 174.86 1qxn n PRO 81 N 1.45 0.68 0.00 8.23 -0.04 -1.26 -1.89 135.00 142.17 1qxn n PRO 81 Ca -0.23 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.30 1qxn n PRO 81 Cb 0.55 -1.24 0.04 0.00 -0.04 0.00 0.00 33.50 32.81 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 -0.04 1.15 -3.72 0.54 -0.00 -1.26 -2.18 120.64 115.14 1qxn n GLU 82 Ca 0.00 -1.14 -0.35 0.00 -0.00 0.00 0.00 57.16 55.67 1qxn n GLU 82 Cb 0.12 -1.23 -0.08 0.00 -0.00 0.00 0.00 31.44 30.24 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 -1.25 4.16 -0.11 3.44 -0.14 -0.79 -4.82 119.74 120.21 1qxn s LYS 83 Ca 0.14 -0.23 -0.30 0.00 -1.36 0.00 0.00 55.97 54.22 1qxn s LYS 83 Cb 0.11 -3.45 -0.02 0.00 -1.68 0.00 0.00 37.83 32.79 1qxn s LYS 83 CO 0.21 0.24 1.26 -2.14 -0.76 0.00 0.00 175.35 174.16 1qxn s PRO 84 N 0.54 4.28 0.08 -1.68 0.02 -1.26 -4.48 135.00 132.50 1qxn s PRO 84 Ca 0.08 1.70 0.07 0.00 0.02 0.00 0.00 61.00 62.86 1qxn s PRO 84 Cb -0.12 -3.69 -0.03 0.00 0.02 0.00 0.00 34.50 30.69 1qxn s PRO 84 CO -0.00 -0.61 -0.18 0.14 -0.33 0.00 0.00 177.00 176.01 1qxn s VAL 85 N 2.99 1.46 -0.03 3.83 -7.23 0.17 -2.51 120.40 119.08 1qxn s VAL 85 Ca 0.56 -1.41 0.06 0.00 -1.81 0.00 0.00 61.98 59.38 1qxn s VAL 85 Cb -0.24 -1.35 -0.01 0.00 0.56 0.00 0.00 36.38 35.34 1qxn s VAL 85 CO 0.18 -0.10 -0.23 0.54 -0.31 0.00 0.00 175.10 175.19 1qxn s VAL 86 N -1.16 1.81 -0.14 1.32 0.11 -0.61 -0.96 120.40 120.77 1qxn s VAL 86 Ca 0.03 -0.96 -0.05 0.00 -2.93 0.00 0.00 61.98 58.08 1qxn s VAL 86 Cb -0.10 -1.52 -0.03 0.00 -1.53 0.00 0.00 36.38 33.20 1qxn s VAL 86 CO 0.03 0.51 0.02 0.68 -3.33 0.00 0.00 175.10 173.02 1qxn s VAL 87 N -0.33 4.47 0.03 2.04 -7.23 0.11 -0.62 120.40 118.86 1qxn s VAL 87 Ca 0.03 -0.17 0.08 0.00 -1.81 0.00 0.00 61.98 60.12 1qxn s VAL 87 Cb -0.11 -2.95 -0.03 0.00 0.56 0.00 0.00 36.38 33.85 1qxn s VAL 87 CO 0.01 0.53 -0.23 0.12 -0.31 0.00 0.00 175.10 175.22 1qxn s PHE 88 N -0.16 2.43 0.00 2.82 5.36 -0.35 -1.02 117.98 127.05 1qxn s PHE 88 Ca 0.06 -0.34 0.00 0.00 -0.96 0.00 0.00 56.93 55.68 1qxn s PHE 88 Cb -0.12 -1.44 0.00 0.00 -0.34 0.00 0.00 43.02 41.12 1qxn s PHE 88 CO 0.02 0.17 0.00 0.00 -1.46 0.00 0.00 175.22 173.94 1qxn n LYS 90 N -0.80 1.96 0.00 0.00 -0.00 -1.26 -1.57 118.16 116.48 1qxn n LYS 90 Ca 0.00 -1.42 0.00 0.00 -0.00 0.00 0.00 58.31 56.89 1qxn n LYS 90 Cb 0.35 -1.46 0.00 0.00 -0.00 0.00 0.00 35.03 33.92 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 0.68 0.00 -0.10 0.58 -2.24 -1.26 -3.95 114.28 107.99 1qxn n THR 91 Ca 0.17 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.83 1qxn n THR 91 Cb 0.44 -0.12 -0.04 0.00 -2.10 0.00 0.00 70.33 68.52 1qxn n THR 91 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1qxn h ALA 92 N -2.00 0.43 0.00 6.98 0.00 -1.95 -3.05 119.26 119.67 1qxn h ALA 92 Ca 0.00 -0.34 -0.10 0.00 0.00 0.00 0.00 54.91 54.47 1qxn h ALA 92 Cb 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1qxn h ALA 92 CO 0.00 0.34 -0.47 0.00 0.00 0.00 0.00 179.25 179.12 1qxn h ALA 93 N 0.75 0.94 -4.32 0.00 0.00 -1.84 -3.48 119.26 111.31 1qxn h ALA 93 Ca 0.07 -0.43 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1qxn h ALA 93 Cb 0.69 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1qxn h ALA 93 CO 0.05 0.59 -0.25 0.54 0.00 0.00 0.00 179.25 180.17 1qxn n ARG 94 N -3.57 -1.30 0.00 0.00 5.12 -1.15 -4.88 116.66 110.87 1qxn n ARG 94 Ca -0.00 1.40 0.03 0.00 -1.93 0.00 0.00 57.85 57.35 1qxn n ARG 94 Cb 0.57 -3.91 0.16 0.00 -1.16 0.00 0.00 32.46 28.11 1qxn n ARG 94 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1qxn n ALA 95 N -0.51 1.36 -0.18 7.54 0.00 -0.61 -1.85 120.51 126.27 1qxn n ALA 95 Ca 0.06 -0.03 0.03 0.00 0.00 0.00 0.00 53.44 53.50 1qxn n ALA 95 Cb 0.29 -1.11 0.30 0.00 0.00 0.00 0.00 19.45 18.93 1qxn n ALA 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1qxn h ALA 96 N 2.26 1.56 -0.00 0.00 0.00 -1.86 0.14 119.26 121.37 1qxn h ALA 96 Ca 0.00 -0.04 -0.11 0.00 0.00 0.00 0.00 54.91 54.76 1qxn h ALA 96 Cb 0.11 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1qxn h ALA 96 CO 0.00 0.38 -0.52 -0.07 0.00 0.00 0.00 179.25 179.04 1qxn h LEU 97 N 0.89 0.00 -0.00 0.00 -0.00 -1.71 -1.43 115.31 113.06 1qxn h LEU 97 Ca 0.27 -0.00 -0.23 0.00 -0.00 0.00 0.00 57.88 57.92 1qxn h LEU 97 Cb -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 40.66 40.68 1qxn h LEU 97 CO -0.07 0.53 -0.89 0.00 -0.00 0.00 0.00 178.44 178.01 1qxn h ALA 98 N 1.47 0.11 0.05 1.53 0.00 -1.09 -3.35 119.26 117.99 1qxn h ALA 98 Ca -0.00 -0.65 -0.35 0.00 0.00 0.00 0.00 54.91 53.90 1qxn h ALA 98 Cb 0.92 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 18.72 1qxn h ALA 98 CO 0.07 0.57 -1.99 0.41 0.00 0.00 0.00 179.25 178.31 1qxn n GLY 99 N 1.07 -0.58 0.27 0.00 0.00 0.28 -4.23 105.19 102.01 1qxn n GLY 99 Ca -0.11 -0.13 0.14 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.39 0.00 0.22 1.61 2.10 -1.47 -2.99 116.57 115.65 1qxn h LYS 100 Ca -0.48 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.16 1qxn h LYS 100 Cb 1.75 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.09 1qxn h LYS 100 CO -0.11 0.10 -0.11 1.79 -2.00 0.00 0.00 179.45 179.12 1qxn h THR 101 N 0.00 0.80 -0.89 0.07 1.35 -1.74 -3.25 112.91 109.25 1qxn h THR 101 Ca -0.00 -0.86 0.09 0.00 -0.55 0.00 0.00 66.41 65.09 1qxn h THR 101 Cb 0.34 1.24 -0.06 0.00 -1.73 0.00 0.00 68.15 67.94 1qxn h THR 101 CO 0.01 0.17 0.58 -0.07 -0.25 0.00 0.00 175.52 175.96 1qxn h LEU 102 N -0.78 0.82 -1.11 3.87 3.38 -1.70 -1.10 115.31 118.69 1qxn h LEU 102 Ca -0.03 0.02 -0.09 0.00 0.09 0.00 0.00 57.88 57.87 1qxn h LEU 102 Cb 0.51 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 1qxn h LEU 102 CO 0.05 0.49 -0.38 0.08 0.09 0.00 0.00 178.44 178.77 1qxn h ARG 103 N 0.91 0.12 0.00 1.13 0.11 -1.66 -0.55 114.38 114.44 1qxn h ARG 103 Ca 0.41 -0.05 0.00 0.00 0.10 0.00 0.00 59.98 60.44 1qxn h ARG 103 Cb 0.37 -0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.44 1qxn h ARG 103 CO -0.17 0.49 0.00 0.39 0.10 0.00 0.00 179.97 180.78 1qxn n GLU 104 N -4.07 0.12 -0.03 0.08 -0.58 -0.47 -2.79 120.64 112.91 1qxn n GLU 104 Ca -0.02 0.05 -0.19 0.00 -0.42 0.00 0.00 57.16 56.59 1qxn n GLU 104 Cb 0.43 -1.50 -0.14 0.00 -0.57 0.00 0.00 31.44 29.67 1qxn n GLU 104 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 1qxn n TYR 105 N -1.43 0.91 0.00 -0.32 4.01 -0.54 -5.00 117.16 114.79 1qxn n TYR 105 Ca 0.08 0.21 0.00 0.00 -0.16 0.00 0.00 57.90 58.03 1qxn n TYR 105 Cb 0.28 -1.13 0.00 0.00 -0.31 0.00 0.00 39.34 38.18 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 1.99 0.21 3.93 2.72 0.00 -0.33 -5.11 105.19 108.60 1qxn n GLY 106 Ca -0.33 -0.03 -0.25 0.00 0.00 0.00 0.00 46.02 45.41 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 0.00 3.51 -0.00 1.61 0.40 -1.03 -4.72 117.98 117.75 1qxn s PHE 107 Ca 0.00 0.45 -0.02 0.00 -0.60 0.00 0.00 56.93 56.76 1qxn s PHE 107 Cb 0.00 -1.98 -0.01 0.00 0.51 0.00 0.00 43.02 41.54 1qxn s PHE 107 CO 0.00 0.05 0.49 0.87 0.70 0.00 0.00 175.22 177.33 1qxn h LYS 108 N 0.70 -0.06 -3.41 0.44 1.57 -1.66 -3.46 116.57 110.68 1qxn h LYS 108 Ca -0.49 0.00 -0.42 0.00 -1.87 0.00 0.00 60.65 57.87 1qxn h LYS 108 Cb 1.21 0.01 -0.39 0.00 0.08 0.00 0.00 32.23 33.15 1qxn h LYS 108 CO 0.62 -0.04 -0.75 0.99 -0.57 0.00 0.00 179.45 179.69 1qxn s THR 109 N -2.10 0.11 -0.11 -0.16 2.01 -1.26 -5.02 115.64 109.10 1qxn s THR 109 Ca -0.01 0.14 0.03 0.00 0.31 0.00 0.00 61.69 62.16 1qxn s THR 109 Cb 0.00 -0.43 0.00 0.00 0.01 0.00 0.00 72.50 72.09 1qxn s THR 109 CO 0.03 0.09 -0.22 -0.51 -0.69 0.00 0.00 174.62 173.32 1qxn s ILE 110 N 2.07 2.20 0.16 1.82 2.07 -1.26 -0.66 121.20 127.61 1qxn s ILE 110 Ca 0.04 -0.96 0.11 0.00 -1.41 0.00 0.00 60.65 58.43 1qxn s ILE 110 Cb -0.13 -1.86 -0.04 0.00 0.13 0.00 0.00 42.46 40.56 1qxn s ILE 110 CO -0.05 0.55 -0.24 -0.31 -1.91 0.00 0.00 174.94 172.98 1qxn s TYR 111 N 0.45 2.35 0.10 3.50 1.51 -0.13 -3.64 117.35 121.49 1qxn s TYR 111 Ca -0.15 -0.35 0.10 0.00 -1.01 0.00 0.00 57.07 55.65 1qxn s TYR 111 Cb -0.17 -1.21 -0.03 0.00 -0.11 0.00 0.00 41.96 40.43 1qxn s TYR 111 CO 0.06 0.43 -0.24 1.21 -1.11 0.00 0.00 175.55 175.90 1qxn s ASN 112 N -2.41 2.97 -0.38 2.29 3.84 0.62 0.04 114.94 121.91 1qxn s ASN 112 Ca 0.18 -0.68 -0.22 0.00 0.21 0.00 0.00 52.86 52.35 1qxn s ASN 112 Cb -0.09 -0.21 0.01 0.00 -0.55 0.00 0.00 41.25 40.41 1qxn s ASN 112 CO 0.09 0.16 0.72 -0.44 -2.79 0.00 0.00 177.10 174.84 1qxn s SER 113 N -1.78 6.47 0.44 -4.21 0.01 -0.19 0.02 113.70 114.45 1qxn s SER 113 Ca 0.11 0.15 -0.25 0.00 1.31 0.00 0.00 55.95 57.27 1qxn s SER 113 Cb -0.10 -2.36 -0.08 0.00 0.21 0.00 0.00 66.02 63.69 1qxn s SER 113 CO 0.04 -0.72 1.32 -1.61 0.41 0.00 0.00 173.24 172.69 1qxn s GLU 114 N 2.97 3.79 1.00 12.44 0.41 0.11 -4.27 118.70 135.15 1qxn s GLU 114 Ca 0.28 2.19 0.00 0.00 -0.41 0.00 0.00 54.97 57.02 1qxn s GLU 114 Cb -0.14 -2.65 0.00 0.00 -1.78 0.00 0.00 34.13 29.57 1qxn s GLU 114 CO 0.17 -0.65 0.00 0.41 -0.49 0.00 0.00 175.26 174.71 1qxn n GLY 115 N 0.63 1.11 0.00 -1.39 0.00 -1.26 -4.33 105.19 99.95 1qxn n GLY 115 Ca 0.05 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.35 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 -0.92 0.21 -0.02 0.00 -1.26 -4.43 105.19 98.77 1qxn n GLY 116 Ca 0.00 -0.91 0.05 0.00 0.00 0.00 0.00 46.02 45.16 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 0.00 1.61 4.05 -1.94 -1.73 114.93 116.92 1qxn h MET 117 Ca 0.00 0.00 -0.02 0.00 -0.28 0.00 0.00 59.70 59.40 1qxn h MET 117 Cb 0.00 0.00 -0.00 0.00 -0.80 0.00 0.00 31.60 30.80 1qxn h MET 117 CO 0.00 0.26 -0.08 0.38 0.23 0.00 0.00 176.91 177.70 1qxn h ASP 118 N 0.00 0.00 0.43 1.39 2.03 -1.99 -2.11 116.42 116.16 1qxn h ASP 118 Ca -0.00 0.00 -0.17 0.00 -0.73 0.00 0.00 57.03 56.13 1qxn h ASP 118 Cb 0.47 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.96 1qxn h ASP 118 CO 0.03 0.08 -0.71 0.11 -1.03 0.00 0.00 179.24 177.72 1qxn h LYS 119 N 0.00 0.24 0.43 4.15 6.56 -1.67 -1.17 116.57 125.11 1qxn h LYS 119 Ca -0.00 -0.20 -0.02 0.00 -1.06 0.00 0.00 60.65 59.37 1qxn h LYS 119 Cb 0.14 0.04 0.00 0.00 -0.57 0.00 0.00 32.23 31.85 1qxn h LYS 119 CO 0.01 0.86 -0.21 2.35 -2.06 0.00 0.00 179.45 180.40 1qxn h TRP 120 N 0.16 -0.54 -0.67 -1.35 2.91 -1.42 0.18 115.95 115.23 1qxn h TRP 120 Ca -0.02 -0.01 -0.03 0.00 1.13 0.00 0.00 58.89 59.95 1qxn h TRP 120 Cb 1.27 0.18 -0.03 0.00 -0.51 0.00 0.00 29.16 30.07 1qxn h TRP 120 CO 0.03 -0.30 0.29 -0.07 -1.03 0.00 0.00 178.44 177.36 1qxn h LEU 121 N -0.65 0.91 -0.64 0.65 3.38 -1.58 -2.08 115.31 115.30 1qxn h LEU 121 Ca -0.06 -0.16 -0.08 0.00 0.09 0.00 0.00 57.88 57.68 1qxn h LEU 121 Cb 0.48 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.97 1qxn h LEU 121 CO 0.10 0.81 0.09 -0.33 0.09 0.00 0.00 178.44 179.20 1qxn h GLU 122 N 0.94 1.06 0.00 1.13 5.08 -1.04 -2.54 114.58 119.21 1qxn h GLU 122 Ca 0.23 -0.29 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1qxn h GLU 122 Cb 0.17 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.30 1qxn h GLU 122 CO -0.02 0.99 0.00 -1.91 -1.00 0.00 0.00 179.01 177.07 1qxn n GLU 123 N -4.24 0.34 -1.84 2.33 4.07 0.63 -4.85 120.64 117.08 1qxn n GLU 123 Ca 0.04 0.08 -0.05 0.00 -0.06 0.00 0.00 57.16 57.17 1qxn n GLU 123 Cb 0.30 -1.50 -0.01 0.00 -0.06 0.00 0.00 31.44 30.17 1qxn n GLU 123 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1qxn n GLY 124 N 0.40 0.33 3.86 8.31 0.00 -0.96 -5.02 105.19 112.10 1qxn n GLY 124 Ca 0.10 -0.73 -0.31 0.00 0.00 0.00 0.00 46.02 45.08 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 -1.29 3.39 -0.03 0.99 1.43 -0.79 -4.96 118.68 117.42 1qxn s LEU 125 Ca 0.00 1.49 -0.33 0.00 -1.03 0.00 0.00 54.13 54.27 1qxn s LEU 125 Cb 0.00 -4.49 -0.11 0.00 0.03 0.00 0.00 46.19 41.63 1qxn s LEU 125 CO 0.00 -0.78 1.91 -0.81 0.23 0.00 0.00 176.35 176.91 1qxn n PRO 126 N -2.28 2.47 -4.19 1.29 -0.04 -1.26 -4.75 135.00 126.24 1qxn n PRO 126 Ca 0.06 0.90 -0.18 0.00 -0.04 0.00 0.00 63.50 64.25 1qxn n PRO 126 Cb 0.54 -2.79 -0.12 0.00 -0.04 0.00 0.00 33.50 31.09 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 4.15 1.75 -0.43 3.54 1.04 -1.26 -0.35 113.70 122.14 1qxn s SER 127 Ca 0.91 -0.69 -0.15 0.00 0.48 0.00 0.00 55.95 56.50 1qxn s SER 127 Cb -0.59 -0.05 0.04 0.00 0.10 0.00 0.00 66.02 65.53 1qxn s SER 127 CO 0.47 -0.11 0.33 -0.76 0.98 0.00 0.00 173.24 174.15 1qxn s LEU 128 N -2.00 5.30 -0.07 2.42 1.43 0.22 -4.64 118.68 121.34 1qxn s LEU 128 Ca 0.02 -1.10 -0.06 0.00 -1.03 0.00 0.00 54.13 51.95 1qxn s LEU 128 Cb -0.08 -2.15 0.02 0.00 0.03 0.00 0.00 46.19 44.00 1qxn s LEU 128 CO 0.02 -0.53 0.18 -0.62 0.23 0.00 0.00 176.35 175.64 1qxn s ASP 129 N 2.06 -0.19 -1.05 2.29 2.15 -1.26 -2.82 116.67 117.85 1qxn s ASP 129 Ca 0.04 0.37 -0.20 0.00 0.43 0.00 0.00 52.55 53.19 1qxn s ASP 129 Cb -0.21 0.37 0.09 0.00 -0.30 0.00 0.00 42.92 42.87 1qxn s ASP 129 CO 0.08 -0.07 1.39 -0.60 -0.17 0.00 0.00 175.17 175.81 1qxn s ARG 130 N 0.12 3.70 -0.49 4.34 3.52 -1.26 -4.94 118.95 123.93 1qxn s ARG 130 Ca -0.00 -1.58 -0.45 0.00 -0.13 0.00 0.00 55.73 53.57 1qxn s ARG 130 Cb -0.01 -5.22 -0.19 0.00 -1.56 0.00 0.00 34.95 27.96 1qxn s ARG 130 CO 0.00 -2.04 1.94 0.43 -0.81 0.00 0.00 175.30 174.82 1qxn n SER 131 N 7.80 0.97 -4.57 -2.12 7.64 -1.26 -4.81 113.62 117.27 1qxn n SER 131 Ca 0.33 0.87 -0.42 0.00 1.01 0.00 0.00 58.87 60.66 1qxn n SER 131 Cb 0.49 -0.90 -0.01 0.00 -1.01 0.00 0.00 64.21 62.77 1qxn n SER 131 CO 0.00 0.00 0.00 -1.00 -3.01 0.00 0.00 175.04 171.03 1qxn s HIS 132 N 4.90 2.66 -0.36 1.43 0.09 -1.26 -4.61 115.29 118.16 1qxn s HIS 132 Ca 1.14 -1.28 0.10 0.00 -0.00 0.00 0.00 55.06 55.03 1qxn s HIS 132 Cb -1.48 -4.72 -0.12 0.00 -0.00 0.00 0.00 32.58 26.26 1qxn s HIS 132 CO 0.71 -1.85 0.38 0.72 -0.00 0.00 0.00 174.74 174.71 1qxn n HIS 133 N 8.75 0.00 0.63 1.40 8.25 -1.26 -4.33 115.22 128.66 1qxn n HIS 133 Ca 0.43 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 58.01 1qxn n HIS 133 Cb 0.48 -0.06 0.17 0.00 1.12 0.00 0.00 29.99 31.69 1qxn n HIS 133 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1qxn n HIS 134 N -1.41 0.27 -1.72 4.41 -0.00 -1.26 -4.57 115.22 110.95 1qxn n HIS 134 Ca 0.01 -0.14 -0.40 0.00 -0.00 0.00 0.00 57.72 57.19 1qxn n HIS 134 Cb 0.19 0.00 -0.01 0.00 -0.00 0.00 0.00 29.99 30.17 1qxn n HIS 134 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1qxn n HIS 135 N 1.43 2.73 1.85 1.57 -0.00 -1.26 -4.61 115.22 116.93 1qxn n HIS 135 Ca 0.17 -2.96 0.16 0.00 -0.00 0.00 0.00 57.72 55.09 1qxn n HIS 135 Cb 0.61 -2.24 0.87 0.00 -0.00 0.00 0.00 29.99 29.22 1qxn n HIS 135 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 1qxn n HIS 136 N 3.52 0.00 -1.22 1.57 1.44 -1.26 -5.13 115.22 114.14 1qxn n HIS 136 Ca 0.64 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 56.35 1qxn n HIS 136 Cb 0.28 -0.05 0.00 0.00 0.12 0.00 0.00 29.99 30.34 1qxn n HIS 136 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25