#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 -1.07 -0.49 0.00 5.75 -1.26 -4.99 116.55 114.48 1qxn n ASP 2 Ca 0.00 -1.84 0.00 0.00 -0.01 0.00 0.00 54.79 52.94 1qxn n ASP 2 Cb 0.00 0.58 0.01 0.00 -1.03 0.00 0.00 41.12 40.67 1qxn n ASP 2 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1qxn n MET 3 N -0.85 1.07 -0.28 0.11 2.81 -1.26 -4.14 117.12 114.58 1qxn n MET 3 Ca -0.12 -0.05 0.02 0.00 -1.81 0.00 0.00 57.70 55.73 1qxn n MET 3 Cb 0.74 -1.48 0.22 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 5.05 1.22 1.27 3.03 0.00 -2.00 -1.77 103.07 109.86 1qxn h GLY 4 Ca 0.00 -0.42 -0.18 0.00 0.00 0.00 0.00 47.33 46.73 1qxn h GLY 4 CO 0.01 0.37 -0.56 -2.09 0.00 0.00 0.00 176.54 174.27 1qxn h GLU 5 N 1.08 0.77 0.63 4.80 4.81 -2.01 -2.88 114.58 121.78 1qxn h GLU 5 Ca 0.34 -0.49 -0.03 0.00 -0.13 0.00 0.00 59.36 59.04 1qxn h GLU 5 Cb 0.01 0.06 0.01 0.00 0.63 0.00 0.00 28.75 29.45 1qxn h GLU 5 CO -0.10 1.12 -0.30 0.87 -0.73 0.00 0.00 179.01 179.87 1qxn h LYS 6 N 0.58 -0.82 0.00 1.92 1.79 -1.63 -3.16 116.57 115.26 1qxn h LYS 6 Ca 0.01 0.06 -0.03 0.00 -2.18 0.00 0.00 60.65 58.50 1qxn h LYS 6 Cb 1.15 0.19 -0.00 0.00 -1.58 0.00 0.00 32.23 31.98 1qxn h LYS 6 CO 0.12 -0.54 -0.16 0.27 -1.08 0.00 0.00 179.45 178.06 1qxn h PHE 7 N -0.88 0.00 -0.62 -1.35 -5.15 -1.54 -3.30 116.94 104.11 1qxn h PHE 7 Ca -0.09 0.00 0.11 0.00 -0.20 0.00 0.00 57.97 57.79 1qxn h PHE 7 Cb 0.66 0.00 -0.08 0.00 0.22 0.00 0.00 35.95 36.75 1qxn h PHE 7 CO -0.03 0.16 0.18 0.22 -2.00 0.00 0.00 178.31 176.85 1qxn h ASP 8 N 0.00 0.11 -0.83 -0.68 3.58 -1.46 -0.46 116.42 116.68 1qxn h ASP 8 Ca -0.00 0.10 0.06 0.00 0.42 0.00 0.00 57.03 57.60 1qxn h ASP 8 Cb 0.95 0.11 -0.06 0.00 1.72 0.00 0.00 39.33 42.05 1qxn h ASP 8 CO 0.02 0.06 0.51 0.00 -2.88 0.00 0.00 179.24 176.96 1qxn h ALA 9 N 1.47 1.13 -0.36 -0.78 0.00 -1.64 -1.63 119.26 117.45 1qxn h ALA 9 Ca 0.33 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.14 1qxn h ALA 9 Cb 0.46 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1qxn h ALA 9 CO -0.37 0.27 -0.10 1.79 0.00 0.00 0.00 179.25 180.83 1qxn h THR 10 N 0.95 1.28 -0.61 0.00 1.35 -1.37 -1.89 112.91 112.62 1qxn h THR 10 Ca 0.36 -1.19 0.04 0.00 -0.55 0.00 0.00 66.41 65.07 1qxn h THR 10 Cb 0.14 1.30 -0.05 0.00 -1.73 0.00 0.00 68.15 67.81 1qxn h THR 10 CO -0.16 0.39 0.35 0.15 -0.25 0.00 0.00 175.52 176.00 1qxn h PHE 11 N 0.50 0.65 0.00 4.73 3.04 -0.67 -0.06 116.94 125.13 1qxn h PHE 11 Ca 0.09 0.02 -0.04 0.00 3.98 0.00 0.00 57.97 62.02 1qxn h PHE 11 Cb 0.62 -0.20 -0.01 0.00 2.56 0.00 0.00 35.95 38.92 1qxn h PHE 11 CO 0.05 0.34 -0.21 -0.22 -2.02 0.00 0.00 178.31 176.25 1qxn h LYS 12 N 0.67 0.00 -0.15 1.11 1.63 -1.23 -0.19 116.57 118.41 1qxn h LYS 12 Ca 0.26 0.00 -0.16 0.00 -0.85 0.00 0.00 60.65 59.90 1qxn h LYS 12 Cb 0.10 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 31.74 1qxn h LYS 12 CO -0.14 0.21 -0.55 0.00 -3.45 0.00 0.00 179.45 175.52 1qxn h ALA 13 N 1.79 0.26 0.04 5.00 0.00 -0.23 -2.61 119.26 123.52 1qxn h ALA 13 Ca -0.00 -0.52 -0.00 0.00 0.00 0.00 0.00 54.91 54.39 1qxn h ALA 13 Cb 0.49 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1qxn h ALA 13 CO 0.03 0.48 -0.02 1.96 0.00 0.00 0.00 179.25 181.70 1qxn h GLN 14 N 0.29 -0.05 -0.59 0.00 4.20 -0.80 -3.17 115.11 114.98 1qxn h GLN 14 Ca -0.03 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.62 1qxn h GLN 14 Cb 1.18 0.01 -0.03 0.00 0.30 0.00 0.00 27.48 28.95 1qxn h GLN 14 CO 0.12 0.50 0.09 0.28 -0.67 0.00 0.00 178.83 179.15 1qxn h VAL 15 N -0.66 1.25 -0.11 -0.54 2.07 -1.15 -2.97 116.25 114.15 1qxn h VAL 15 Ca -0.01 -0.97 -0.12 0.00 0.82 0.00 0.00 66.70 66.43 1qxn h VAL 15 Cb 0.58 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1qxn h VAL 15 CO 0.01 0.36 -0.45 0.11 0.02 0.00 0.00 177.57 177.62 1qxn h LYS 16 N 0.90 0.25 0.00 1.57 1.57 -1.59 -2.72 116.57 116.56 1qxn h LYS 16 Ca 0.18 -0.13 -0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1qxn h LYS 16 Cb 0.40 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 1qxn h LYS 16 CO 0.01 0.65 -0.01 0.00 -0.57 0.00 0.00 179.45 179.54 1qxn h ALA 17 N 1.33 1.60 -0.33 3.86 0.00 -1.49 -2.12 119.26 122.11 1qxn h ALA 17 Ca 0.01 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.82 1qxn h ALA 17 Cb 0.87 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 1qxn h ALA 17 CO 0.07 0.01 -0.22 0.00 0.00 0.00 0.00 179.25 179.11 1qxn h ALA 18 N 1.99 1.00 0.00 0.00 0.00 -1.52 -1.60 119.26 119.13 1qxn h ALA 18 Ca -0.00 -0.35 -0.04 0.00 0.00 0.00 0.00 54.91 54.52 1qxn h ALA 18 Cb 0.02 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1qxn h ALA 18 CO 0.00 0.59 -0.21 1.57 0.00 0.00 0.00 179.25 181.21 1qxn h LYS 19 N 0.56 0.00 0.00 0.00 2.10 -1.52 -3.17 116.57 114.55 1qxn h LYS 19 Ca 0.08 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.73 1qxn h LYS 19 Cb 0.68 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.01 1qxn h LYS 19 CO 0.05 0.21 0.00 0.00 -2.00 0.00 0.00 179.45 177.71 1qxn h ALA 20 N 1.79 1.00 -0.32 0.07 0.00 -1.02 -3.33 119.26 117.46 1qxn h ALA 20 Ca -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1qxn h ALA 20 Cb 1.06 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.83 1qxn h ALA 20 CO 0.03 0.00 0.05 0.22 0.00 0.00 0.00 179.25 179.55 1qxn h ASP 21 N 0.00 0.43 -3.72 0.00 3.58 -1.28 -3.46 116.42 111.97 1qxn h ASP 21 Ca 0.00 -0.06 -0.17 0.00 0.42 0.00 0.00 57.03 57.22 1qxn h ASP 21 Cb 0.93 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 41.84 1qxn h ASP 21 CO 0.00 0.45 -0.11 1.15 -2.88 0.00 0.00 179.24 177.85 1qxn n MET 22 N -4.34 1.55 -2.61 0.28 0.00 -1.25 -5.05 117.12 105.70 1qxn n MET 22 Ca 0.01 -0.98 -0.43 0.00 0.00 0.00 0.00 57.70 56.30 1qxn n MET 22 Cb 0.19 0.22 -0.02 0.00 0.00 0.00 0.00 33.22 33.61 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 -1.27 4.33 -0.23 3.17 1.01 -1.21 -4.93 120.40 121.28 1qxn s VAL 23 Ca 0.02 1.45 -0.22 0.00 0.00 0.00 0.00 61.98 63.23 1qxn s VAL 23 Cb -0.00 -4.51 -0.02 0.00 0.00 0.00 0.00 36.38 31.85 1qxn s VAL 23 CO 0.02 -0.77 0.71 -0.04 0.00 0.00 0.00 175.10 175.02 1qxn s MET 24 N 4.11 4.17 0.00 2.72 -1.94 -1.26 -0.22 119.30 126.88 1qxn s MET 24 Ca 0.47 0.73 0.00 0.00 -1.71 0.00 0.00 55.69 55.18 1qxn s MET 24 Cb -0.10 -3.63 0.00 0.00 2.01 0.00 0.00 34.83 33.12 1qxn s MET 24 CO 0.24 -0.41 0.00 1.28 -0.01 0.00 0.00 175.02 176.13 1qxn n LEU 25 N 5.64 0.00 -4.20 -0.03 4.77 0.11 -4.91 117.00 118.38 1qxn n LEU 25 Ca 0.02 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.76 1qxn n LEU 25 Cb 0.49 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.43 1qxn n LEU 25 CO 0.45 -0.04 -0.50 -0.44 -1.33 0.00 0.00 177.39 175.53 1qxn s SER 26 N -0.72 2.15 0.54 -1.43 0.01 -1.26 -0.86 113.70 112.12 1qxn s SER 26 Ca 0.00 -0.46 0.38 0.00 1.31 0.00 0.00 55.95 57.18 1qxn s SER 26 Cb 0.00 -0.18 1.56 0.00 0.21 0.00 0.00 66.02 67.61 1qxn s SER 26 CO 0.00 0.13 1.76 1.55 0.41 0.00 0.00 173.24 177.10 1qxn h PRO 27 N 5.06 0.02 -0.04 12.44 0.13 -1.91 0.44 132.00 148.14 1qxn h PRO 27 Ca -0.40 -0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.57 1qxn h PRO 27 Cb 1.16 -0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.30 1qxn h PRO 27 CO 0.45 0.01 -0.59 0.87 -0.23 0.00 0.00 178.00 178.51 1qxn h LYS 28 N 0.02 0.46 -0.14 0.86 1.57 -1.96 0.18 116.57 117.57 1qxn h LYS 28 Ca 0.63 -0.45 -0.07 0.00 -1.87 0.00 0.00 60.65 58.89 1qxn h LYS 28 Cb 2.49 0.12 -0.01 0.00 0.08 0.00 0.00 32.23 34.90 1qxn h LYS 28 CO -0.03 1.10 -0.24 -0.44 -0.57 0.00 0.00 179.45 179.27 1qxn h ASP 29 N -0.00 0.24 -0.04 0.86 5.19 -0.97 0.24 116.42 121.94 1qxn h ASP 29 Ca -0.06 -0.07 -0.04 0.00 -0.62 0.00 0.00 57.03 56.23 1qxn h ASP 29 Cb 1.28 -0.06 0.00 0.00 0.18 0.00 0.00 39.33 40.72 1qxn h ASP 29 CO 0.12 0.49 -0.15 0.00 -3.12 0.00 0.00 179.24 176.58 1qxn h ALA 30 N 1.53 0.07 -0.28 3.45 0.00 -0.29 -3.19 119.26 120.55 1qxn h ALA 30 Ca 0.04 -0.38 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1qxn h ALA 30 Cb 0.55 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1qxn h ALA 30 CO 0.04 -0.00 0.02 -0.92 0.00 0.00 0.00 179.25 178.39 1qxn h TYR 31 N -0.40 0.42 -0.12 0.00 3.20 -0.76 -2.07 116.97 117.24 1qxn h TYR 31 Ca -0.01 -0.03 0.04 0.00 3.14 0.00 0.00 58.73 61.88 1qxn h TYR 31 Cb 0.79 -0.13 -0.05 0.00 1.54 0.00 0.00 36.73 38.89 1qxn h TYR 31 CO 0.14 0.41 -0.19 -0.22 -1.64 0.00 0.00 178.16 176.66 1qxn h LYS 32 N 0.41 -0.24 0.00 1.82 1.63 -0.94 0.42 116.57 119.68 1qxn h LYS 32 Ca 0.09 0.02 -0.09 0.00 -0.85 0.00 0.00 60.65 59.82 1qxn h LYS 32 Cb 0.24 0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 31.91 1qxn h LYS 32 CO 0.00 -0.16 -0.43 1.37 -3.45 0.00 0.00 179.45 176.78 1qxn h LEU 33 N -0.24 0.00 -0.08 5.20 8.10 -1.51 -2.86 115.31 123.92 1qxn h LEU 33 Ca 0.10 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 58.08 1qxn h LEU 33 Cb 0.39 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.60 1qxn h LEU 33 CO -0.27 0.43 0.01 -0.07 -4.11 0.00 0.00 178.44 174.44 1qxn h LEU 34 N 0.00 0.13 -0.46 0.17 3.38 -0.61 -0.27 115.31 117.65 1qxn h LEU 34 Ca -0.00 -0.28 -0.14 0.00 0.09 0.00 0.00 57.88 57.54 1qxn h LEU 34 Cb 1.04 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.73 1qxn h LEU 34 CO 0.06 0.38 -0.67 0.06 0.09 0.00 0.00 178.44 178.36 1qxn h GLN 35 N -0.12 0.00 0.12 1.13 3.07 -0.97 -3.30 115.11 115.04 1qxn h GLN 35 Ca 0.02 0.00 -0.33 0.00 0.09 0.00 0.00 58.65 58.44 1qxn h GLN 35 Cb 0.31 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 27.86 1qxn h GLN 35 CO 0.00 0.67 -1.71 1.49 0.09 0.00 0.00 178.83 179.37 1qxn h GLU 36 N 0.00 0.26 -4.29 0.06 4.81 -1.53 -3.42 114.58 110.47 1qxn h GLU 36 Ca -0.01 -0.44 -0.67 0.00 -0.13 0.00 0.00 59.36 58.11 1qxn h GLU 36 Cb 1.30 0.16 -0.37 0.00 0.63 0.00 0.00 28.75 30.47 1qxn h GLU 36 CO 0.09 1.11 -0.60 -0.80 -0.73 0.00 0.00 179.01 178.08 1qxn s ASN 37 N -6.97 4.95 0.00 1.04 0.01 -0.11 -4.95 114.94 108.91 1qxn s ASN 37 Ca -0.13 -2.32 0.07 0.00 -0.71 0.00 0.00 52.86 49.77 1qxn s ASN 37 Cb 0.07 -1.73 0.42 0.00 0.41 0.00 0.00 41.25 40.41 1qxn s ASN 37 CO 0.83 -0.42 0.83 -0.81 -1.51 0.00 0.00 177.10 176.02 1qxn n PRO 38 N 4.12 0.35 -0.01 -0.60 -0.04 -1.25 -1.34 135.00 136.23 1qxn n PRO 38 Ca 0.02 0.00 -0.05 0.00 -0.04 0.00 0.00 63.50 63.44 1qxn n PRO 38 Cb 0.40 -1.31 -0.12 0.00 -0.04 0.00 0.00 33.50 32.43 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 -0.81 0.76 -4.59 3.54 2.03 -1.26 -4.73 116.55 111.49 1qxn n ASP 39 Ca 0.05 0.35 -0.43 0.00 0.52 0.00 0.00 54.79 55.28 1qxn n ASP 39 Cb 0.02 0.19 -0.03 0.00 -0.72 0.00 0.00 41.12 40.58 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 -2.75 4.29 -0.00 5.18 1.01 -0.45 -4.52 121.20 123.96 1qxn s ILE 40 Ca -0.04 1.02 -0.04 0.00 0.00 0.00 0.00 60.65 61.59 1qxn s ILE 40 Cb 0.08 -4.55 -0.04 0.00 0.01 0.00 0.00 42.46 37.95 1qxn s ILE 40 CO 0.82 -0.97 0.21 -0.89 0.00 0.00 0.00 174.94 174.11 1qxn s THR 41 N 4.24 5.39 -0.17 2.92 2.01 -0.82 -4.56 115.64 124.65 1qxn s THR 41 Ca 0.44 -0.04 -0.08 0.00 0.31 0.00 0.00 61.69 62.31 1qxn s THR 41 Cb -0.08 -3.55 -0.04 0.00 0.01 0.00 0.00 72.50 68.84 1qxn s THR 41 CO 0.30 0.33 0.11 -0.22 -0.69 0.00 0.00 174.62 174.45 1qxn s LEU 42 N -1.89 4.11 -0.24 4.42 2.96 -0.81 -1.73 118.68 125.50 1qxn s LEU 42 Ca 0.28 0.25 -0.03 0.00 -0.22 0.00 0.00 54.13 54.40 1qxn s LEU 42 Cb -0.13 -2.03 0.01 0.00 0.50 0.00 0.00 46.19 44.54 1qxn s LEU 42 CO 0.18 0.25 -0.03 -0.63 -1.32 0.00 0.00 176.35 174.80 1qxn s ILE 43 N -0.08 3.25 -0.12 6.68 1.01 0.65 -1.48 121.20 131.10 1qxn s ILE 43 Ca 0.09 -0.76 -0.08 0.00 0.00 0.00 0.00 60.65 59.90 1qxn s ILE 43 Cb -0.12 -2.58 -0.04 0.00 0.01 0.00 0.00 42.46 39.73 1qxn s ILE 43 CO 0.00 0.27 0.17 -0.62 0.00 0.00 0.00 174.94 174.76 1qxn s ASP 44 N 1.42 6.41 -0.34 3.58 2.15 -0.94 -2.27 116.67 126.68 1qxn s ASP 44 Ca 0.03 0.49 0.02 0.00 0.43 0.00 0.00 52.55 53.51 1qxn s ASP 44 Cb -0.16 -2.09 0.10 0.00 -0.30 0.00 0.00 42.92 40.47 1qxn s ASP 44 CO -0.03 0.36 0.10 -0.69 -0.17 0.00 0.00 175.17 174.74 1qxn s VAL 45 N -0.81 1.59 0.18 1.11 1.01 -1.25 -2.37 120.40 119.86 1qxn s VAL 45 Ca 0.15 -1.98 -0.19 0.00 0.00 0.00 0.00 61.98 59.96 1qxn s VAL 45 Cb -0.12 -2.18 0.04 0.00 0.00 0.00 0.00 36.38 34.12 1qxn s VAL 45 CO 0.04 -0.67 0.53 -0.60 0.00 0.00 0.00 175.10 174.41 1qxn s ARG 46 N 1.13 1.32 0.57 2.72 3.00 -1.26 -4.76 118.95 121.67 1qxn s ARG 46 Ca 0.11 -0.74 -0.12 0.00 -1.00 0.00 0.00 55.73 53.98 1qxn s ARG 46 Cb -0.19 0.54 -0.05 0.00 0.00 0.00 0.00 34.95 35.24 1qxn s ARG 46 CO -0.15 -0.56 0.99 -0.51 0.00 0.00 0.00 175.30 175.07 1qxn s ASP 47 N -2.83 6.37 0.45 -2.12 1.11 -1.26 -4.91 116.67 113.48 1qxn s ASP 47 Ca 0.06 1.43 0.25 0.00 0.18 0.00 0.00 52.55 54.47 1qxn s ASP 47 Cb -0.01 -2.46 0.93 0.00 1.07 0.00 0.00 42.92 42.44 1qxn s ASP 47 CO -0.07 -0.74 1.82 1.55 1.18 0.00 0.00 175.17 178.92 1qxn h PRO 48 N 0.18 0.00 0.11 8.23 0.13 -2.02 -2.95 132.00 135.68 1qxn h PRO 48 Ca -0.45 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.40 1qxn h PRO 48 Cb 1.19 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.34 1qxn h PRO 48 CO 0.62 0.19 -1.21 0.22 -0.23 0.00 0.00 178.00 177.59 1qxn h ASP 49 N 0.00 0.70 -0.28 1.44 3.58 -1.98 -1.63 116.42 118.25 1qxn h ASP 49 Ca -0.00 -0.66 -0.17 0.00 0.42 0.00 0.00 57.03 56.62 1qxn h ASP 49 Cb 0.75 -0.22 -0.00 0.00 1.72 0.00 0.00 39.33 41.58 1qxn h ASP 49 CO 0.02 1.48 -0.47 -0.08 -2.88 0.00 0.00 179.24 177.32 1qxn h GLU 50 N 0.21 0.85 -0.51 0.28 4.81 -1.96 0.20 114.58 118.46 1qxn h GLU 50 Ca -0.16 -0.49 0.02 0.00 -0.13 0.00 0.00 59.36 58.59 1qxn h GLU 50 Cb 1.89 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 31.28 1qxn h GLU 50 CO 0.22 1.13 0.34 -0.07 -0.73 0.00 0.00 179.01 179.90 1qxn h LEU 51 N 0.68 0.55 0.09 1.64 4.07 -1.55 0.44 115.31 121.23 1qxn h LEU 51 Ca 0.04 -0.01 -0.16 0.00 0.08 0.00 0.00 57.88 57.83 1qxn h LEU 51 Cb 1.06 -0.13 0.02 0.00 1.08 0.00 0.00 40.66 42.69 1qxn h LEU 51 CO 0.11 0.39 -0.67 0.50 -1.08 0.00 0.00 178.44 177.69 1qxn h LYS 52 N 0.64 0.29 0.05 1.13 3.64 -0.94 -3.02 116.57 118.36 1qxn h LYS 52 Ca 0.19 -0.44 -0.08 0.00 -1.27 0.00 0.00 60.65 59.06 1qxn h LYS 52 Cb -0.01 0.15 0.01 0.00 -0.41 0.00 0.00 32.23 31.97 1qxn h LYS 52 CO -0.05 1.18 -0.36 0.00 -2.27 0.00 0.00 179.45 177.95 1qxn h ALA 53 N 0.13 -0.02 0.01 5.00 0.00 -0.25 -3.41 119.26 120.72 1qxn h ALA 53 Ca -0.11 -0.61 -0.38 0.00 0.00 0.00 0.00 54.91 53.81 1qxn h ALA 53 Cb 1.49 0.07 -0.06 0.00 0.00 0.00 0.00 17.79 19.29 1qxn h ALA 53 CO 0.13 0.18 -2.37 -1.33 0.00 0.00 0.00 179.25 175.86 1qxn n MET 54 N -4.42 0.67 0.00 0.00 2.81 0.15 -4.90 117.12 111.43 1qxn n MET 54 Ca -0.13 0.12 0.00 0.00 -1.81 0.00 0.00 57.70 55.88 1qxn n MET 54 Cb 0.62 -1.55 0.00 0.00 -0.71 0.00 0.00 33.22 31.57 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 2.04 2.07 3.19 3.03 0.00 -0.83 -4.83 105.19 109.85 1qxn n GLY 55 Ca -0.39 -2.15 -0.09 0.00 0.00 0.00 0.00 46.02 43.39 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 -1.67 0.86 0.26 1.61 0.00 -1.00 -4.35 119.74 115.46 1qxn s LYS 56 Ca 0.00 -1.18 -0.31 0.00 0.00 0.00 0.00 55.97 54.48 1qxn s LYS 56 Cb 0.00 0.29 -0.12 0.00 0.00 0.00 0.00 37.83 38.00 1qxn s LYS 56 CO 0.00 -0.26 1.64 -0.35 0.00 0.00 0.00 175.35 176.38 1qxn n PRO 57 N -0.05 2.70 -3.16 1.78 -0.04 -1.26 0.83 135.00 135.79 1qxn n PRO 57 Ca -0.11 0.97 -0.45 0.00 -0.04 0.00 0.00 63.50 63.86 1qxn n PRO 57 Cb 0.62 -2.77 -0.03 0.00 -0.04 0.00 0.00 33.50 31.28 1qxn n PRO 57 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1qxn s ASP 58 N 0.72 6.43 0.03 3.54 2.15 0.86 -4.57 116.67 125.83 1qxn s ASP 58 Ca 0.68 -1.95 0.05 0.00 0.43 0.00 0.00 52.55 51.76 1qxn s ASP 58 Cb -0.51 -2.28 -0.02 0.00 -0.30 0.00 0.00 42.92 39.81 1qxn s ASP 58 CO 0.43 -0.92 -0.14 0.68 -0.17 0.00 0.00 175.17 175.05 1qxn s VAL 59 N 1.84 1.12 0.22 1.11 -7.23 -1.26 -4.71 120.40 111.48 1qxn s VAL 59 Ca 0.16 -0.96 -0.07 0.00 -1.81 0.00 0.00 61.98 59.30 1qxn s VAL 59 Cb -0.17 -1.00 0.16 0.00 0.56 0.00 0.00 36.38 35.92 1qxn s VAL 59 CO -0.01 0.04 1.78 0.07 -0.31 0.00 0.00 175.10 176.67 1qxn h LYS 60 N 5.03 1.18 -3.05 4.82 2.10 -1.95 -3.31 116.57 121.40 1qxn h LYS 60 Ca -0.38 -0.22 -0.70 0.00 -2.00 0.00 0.00 60.65 57.36 1qxn h LYS 60 Cb 1.18 -0.19 -0.36 0.00 -0.90 0.00 0.00 32.23 31.96 1qxn h LYS 60 CO 0.44 0.96 -0.06 0.27 -2.00 0.00 0.00 179.45 179.07 1qxn n ASN 61 N -4.27 4.44 -4.17 7.07 0.23 -1.26 -5.03 115.26 112.26 1qxn n ASN 61 Ca 0.07 -3.23 -0.32 0.00 -0.53 0.00 0.00 54.58 50.57 1qxn n ASN 61 Cb 0.19 -1.01 -0.17 0.00 -2.08 0.00 0.00 39.78 36.71 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 -1.80 2.61 -0.22 -2.53 5.04 -1.25 -1.92 117.35 117.28 1qxn s TYR 62 Ca 0.30 -1.27 0.01 0.00 -2.44 0.00 0.00 57.07 53.68 1qxn s TYR 62 Cb -0.01 -1.77 0.05 0.00 0.35 0.00 0.00 41.96 40.57 1qxn s TYR 62 CO -0.07 -0.57 -0.11 0.15 -1.34 0.00 0.00 175.55 173.61 1qxn s LYS 63 N 0.74 2.12 -0.38 4.97 1.02 -0.55 -5.01 119.74 122.65 1qxn s LYS 63 Ca -0.09 -1.01 -0.20 0.00 0.02 0.00 0.00 55.97 54.70 1qxn s LYS 63 Cb -0.16 -2.59 0.01 0.00 -0.52 0.00 0.00 37.83 34.57 1qxn s LYS 63 CO -0.00 -0.47 0.59 -1.58 -0.92 0.00 0.00 175.35 172.96 1qxn s HIS 64 N 1.30 3.13 -0.37 3.18 5.65 -1.26 -2.21 115.29 124.71 1qxn s HIS 64 Ca -0.04 0.13 -0.02 0.00 0.25 0.00 0.00 55.06 55.38 1qxn s HIS 64 Cb -0.17 -3.12 0.09 0.00 -1.18 0.00 0.00 32.58 28.20 1qxn s HIS 64 CO -0.07 -0.68 0.13 -1.64 -0.65 0.00 0.00 174.74 171.83 1qxn s MET 65 N 2.61 2.11 0.00 2.88 -1.94 -1.00 -4.97 119.30 118.98 1qxn s MET 65 Ca 0.21 -1.64 0.00 0.00 -1.71 0.00 0.00 55.69 52.55 1qxn s MET 65 Cb -0.15 -3.43 0.00 0.00 2.01 0.00 0.00 34.83 33.26 1qxn s MET 65 CO 0.16 -0.91 0.00 -1.13 -0.01 0.00 0.00 175.02 173.12 1qxn n SER 66 N 4.58 0.00 0.00 3.03 3.41 -1.26 -4.18 113.62 119.20 1qxn n SER 66 Ca -0.05 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.56 1qxn n SER 66 Cb 0.42 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.37 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 -0.10 4.33 3.00 -1.26 -0.36 116.66 122.27 1qxn n ARG 67 Ca 0.00 0.00 -0.23 0.00 -0.00 0.00 0.00 57.85 57.62 1qxn n ARG 67 Cb 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 32.46 32.34 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 -0.55 2.72 5.14 0.00 -1.26 -4.75 105.19 106.49 1qxn n GLY 68 Ca 0.00 -0.11 -0.03 0.00 0.00 0.00 0.00 46.02 45.87 1qxn n GLY 68 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1qxn n LYS 69 N -3.88 1.41 -0.57 1.61 4.76 -1.21 -4.98 118.16 115.29 1qxn n LYS 69 Ca -0.42 -2.21 0.00 0.00 -2.87 0.00 0.00 58.31 52.82 1qxn n LYS 69 Cb 0.90 -0.42 0.00 0.00 -1.84 0.00 0.00 35.03 33.67 1qxn n LYS 69 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50 1qxn n LEU 70 N -0.93 0.35 -0.08 -0.35 -0.00 0.51 -4.77 117.00 111.73 1qxn n LEU 70 Ca -0.05 0.00 -0.08 0.00 -0.00 0.00 0.00 56.01 55.88 1qxn n LEU 70 Cb 0.85 -0.59 -0.06 0.00 -0.00 0.00 0.00 43.42 43.61 1qxn n LEU 70 CO -0.03 -0.18 0.50 -0.33 -0.00 0.00 0.00 177.39 177.35 1qxn h GLU 71 N 1.45 -0.24 0.00 1.47 3.07 -1.93 0.16 114.58 118.56 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 -0.16 0.00 -1.35 -1.40 0.00 0.00 179.01 176.10 1qxn h PRO 72 N -0.24 0.00 0.00 2.33 0.11 -1.94 -3.16 132.00 129.09 1qxn h PRO 72 Ca 0.04 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.15 1qxn h PRO 72 Cb 0.36 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.47 1qxn h PRO 72 CO -0.36 0.00 -0.84 1.28 -0.21 0.00 0.00 178.00 177.87 1qxn n LEU 73 N -2.47 0.68 0.12 2.35 7.99 -0.73 -4.14 117.00 120.80 1qxn n LEU 73 Ca 0.03 0.16 -0.13 0.00 -0.01 0.00 0.00 56.01 56.06 1qxn n LEU 73 Cb 0.34 -0.13 -0.06 0.00 -0.11 0.00 0.00 43.42 43.46 1qxn n LEU 73 CO 0.26 -0.04 0.74 0.25 -1.51 0.00 0.00 177.39 177.09 1qxn h LEU 74 N 0.00 -0.52 -1.45 2.23 5.85 -0.67 -1.90 115.31 118.84 1qxn h LEU 74 Ca 0.00 0.06 -0.03 0.00 0.84 0.00 0.00 57.88 58.75 1qxn h LEU 74 Cb 0.78 0.19 -0.00 0.00 0.37 0.00 0.00 40.66 42.00 1qxn h LEU 74 CO 0.00 -0.28 -0.12 0.00 -0.34 0.00 0.00 178.44 177.70 1qxn h ALA 75 N 0.41 1.06 -0.00 1.25 0.00 -1.78 -3.10 119.26 117.09 1qxn h ALA 75 Ca 0.01 -0.11 -0.15 0.00 0.00 0.00 0.00 54.91 54.67 1qxn h ALA 75 Cb 0.38 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1qxn h ALA 75 CO -0.08 0.15 -0.69 0.87 0.00 0.00 0.00 179.25 179.50 1qxn h LYS 76 N 0.00 0.01 0.11 0.00 1.57 -1.52 -3.22 116.57 113.51 1qxn h LYS 76 Ca -0.00 -0.01 -0.28 0.00 -1.87 0.00 0.00 60.65 58.49 1qxn h LYS 76 Cb 0.56 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.89 1qxn h LYS 76 CO 0.02 0.70 -1.19 0.66 -0.57 0.00 0.00 179.45 179.06 1qxn h SER 77 N 0.01 0.65 0.00 0.86 4.64 -1.35 -3.49 113.55 114.86 1qxn h SER 77 Ca -0.01 -0.62 0.00 0.00 -0.47 0.00 0.00 61.79 60.69 1qxn h SER 77 Cb 1.22 -0.21 0.00 0.00 -0.31 0.00 0.00 62.40 63.11 1qxn h SER 77 CO 0.09 1.45 0.00 0.61 -0.87 0.00 0.00 176.83 178.11 1qxn n GLY 78 N 1.35 0.27 3.15 -0.77 0.00 -1.22 -5.14 105.19 102.83 1qxn n GLY 78 Ca -0.11 -0.70 -0.21 0.00 0.00 0.00 0.00 46.02 45.01 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 2.16 0.05 0.99 1.43 -1.26 -5.09 118.68 116.95 1qxn s LEU 79 Ca 0.00 -0.44 0.05 0.00 -1.03 0.00 0.00 54.13 52.71 1qxn s LEU 79 Cb 0.00 -0.65 -0.02 0.00 0.03 0.00 0.00 46.19 45.55 1qxn s LEU 79 CO 0.00 0.06 -0.15 -0.62 0.23 0.00 0.00 176.35 175.86 1qxn s ASP 80 N -1.07 1.82 0.00 2.29 2.15 -1.26 -5.02 116.67 115.59 1qxn s ASP 80 Ca 0.02 -0.51 0.01 0.00 0.43 0.00 0.00 52.55 52.51 1qxn s ASP 80 Cb -0.08 -0.11 0.08 0.00 -0.30 0.00 0.00 42.92 42.51 1qxn s ASP 80 CO 0.01 0.03 0.56 -0.81 -0.17 0.00 0.00 175.17 174.79 1qxn n PRO 81 N 1.74 0.49 -0.20 4.34 -0.04 -1.26 -1.60 135.00 138.47 1qxn n PRO 81 Ca -0.18 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.36 1qxn n PRO 81 Cb 0.54 -1.04 0.17 0.00 -0.04 0.00 0.00 33.50 33.13 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 -0.54 2.07 -4.41 0.54 0.28 -1.26 -2.04 120.64 115.28 1qxn n GLU 82 Ca 0.01 -2.55 -0.34 0.00 -0.16 0.00 0.00 57.16 54.12 1qxn n GLU 82 Cb 0.00 -1.56 -0.13 0.00 1.43 0.00 0.00 31.44 31.18 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 -2.60 3.49 0.03 3.44 -0.14 -0.63 -4.93 119.74 118.40 1qxn s LYS 83 Ca 0.32 -0.61 -0.30 0.00 -1.36 0.00 0.00 55.97 54.02 1qxn s LYS 83 Cb 0.27 -2.84 -0.05 0.00 -1.68 0.00 0.00 37.83 33.53 1qxn s LYS 83 CO 0.05 0.12 1.15 -2.14 -0.76 0.00 0.00 175.35 173.77 1qxn s PRO 84 N 0.65 4.45 0.03 -1.68 0.02 -1.26 -4.61 135.00 132.59 1qxn s PRO 84 Ca -0.04 1.68 0.00 0.00 0.02 0.00 0.00 61.00 62.67 1qxn s PRO 84 Cb -0.15 -3.40 -0.02 0.00 0.02 0.00 0.00 34.50 30.95 1qxn s PRO 84 CO 0.02 -0.24 -0.04 0.14 -0.33 0.00 0.00 177.00 176.55 1qxn s VAL 85 N 1.21 0.22 0.04 3.83 -7.23 -0.78 -1.94 120.40 115.74 1qxn s VAL 85 Ca 0.57 -1.04 0.06 0.00 -1.81 0.00 0.00 61.98 59.76 1qxn s VAL 85 Cb -0.27 -0.46 -0.02 0.00 0.56 0.00 0.00 36.38 36.18 1qxn s VAL 85 CO 0.28 -0.53 -0.17 0.54 -0.31 0.00 0.00 175.10 174.91 1qxn s VAL 86 N -1.69 1.38 -0.02 1.32 0.11 -0.71 -0.64 120.40 120.15 1qxn s VAL 86 Ca -0.12 -1.06 0.03 0.00 -2.93 0.00 0.00 61.98 57.89 1qxn s VAL 86 Cb -0.08 -1.22 -0.03 0.00 -1.53 0.00 0.00 36.38 33.52 1qxn s VAL 86 CO -0.02 0.13 -0.10 0.68 -3.33 0.00 0.00 175.10 172.47 1qxn s VAL 87 N -0.78 3.43 0.23 2.04 -7.23 0.48 -0.26 120.40 118.30 1qxn s VAL 87 Ca 0.05 -0.73 0.07 0.00 -1.81 0.00 0.00 61.98 59.56 1qxn s VAL 87 Cb -0.08 -2.43 -0.04 0.00 0.56 0.00 0.00 36.38 34.39 1qxn s VAL 87 CO 0.01 0.49 0.10 0.12 -0.31 0.00 0.00 175.10 175.51 1qxn s PHE 88 N -0.88 2.95 -0.60 2.82 5.36 -0.96 -1.54 117.98 125.13 1qxn s PHE 88 Ca 0.14 -0.13 -0.03 0.00 -0.96 0.00 0.00 56.93 55.95 1qxn s PHE 88 Cb -0.11 -1.36 -0.03 0.00 -0.34 0.00 0.00 43.02 41.18 1qxn s PHE 88 CO 0.04 0.55 0.54 0.00 -1.46 0.00 0.00 175.22 174.89 1qxn h LYS 90 N -0.41 0.08 0.00 0.00 5.09 -1.80 -0.28 116.57 119.24 1qxn h LYS 90 Ca -0.28 -0.01 0.00 0.00 0.09 0.00 0.00 60.65 60.45 1qxn h LYS 90 Cb 1.14 -0.01 0.00 0.00 0.10 0.00 0.00 32.23 33.46 1qxn h LYS 90 CO 0.25 0.17 0.00 2.41 -2.09 0.00 0.00 179.45 180.19 1qxn n THR 91 N -4.99 0.00 0.21 0.07 -1.04 -1.26 -2.45 114.28 104.83 1qxn n THR 91 Ca -0.06 0.12 -0.15 0.00 -2.04 0.00 0.00 64.05 61.91 1qxn n THR 91 Cb 0.09 -0.30 -0.08 0.00 -1.82 0.00 0.00 70.33 68.22 1qxn n THR 91 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1qxn h ALA 92 N -2.00 -0.77 0.00 2.41 0.00 -1.93 -2.36 119.26 114.60 1qxn h ALA 92 Ca 0.00 -0.12 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 1qxn h ALA 92 Cb 0.00 0.54 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1qxn h ALA 92 CO 0.00 -0.97 -0.17 0.00 0.00 0.00 0.00 179.25 178.11 1qxn h ALA 93 N -0.28 1.42 -3.52 0.00 0.00 -1.83 -3.47 119.26 111.57 1qxn h ALA 93 Ca -0.02 -0.15 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 1qxn h ALA 93 Cb 0.67 -0.03 0.05 0.00 0.00 0.00 0.00 17.79 18.49 1qxn h ALA 93 CO -0.08 0.21 -0.22 0.54 0.00 0.00 0.00 179.25 179.70 1qxn n ARG 94 N -3.89 -0.75 0.31 0.00 5.12 -0.89 -4.93 116.66 111.62 1qxn n ARG 94 Ca -0.02 0.22 0.19 0.00 -1.93 0.00 0.00 57.85 56.32 1qxn n ARG 94 Cb 0.26 -2.73 0.97 0.00 -1.16 0.00 0.00 32.46 29.80 1qxn n ARG 94 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1qxn h ALA 95 N 0.02 1.06 -0.42 7.54 0.00 -0.71 -1.14 119.26 125.61 1qxn h ALA 95 Ca -0.16 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 54.77 1qxn h ALA 95 Cb 1.08 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.85 1qxn h ALA 95 CO 0.12 0.02 0.28 0.00 0.00 0.00 0.00 179.25 179.67 1qxn h ALA 96 N 1.98 1.83 -0.00 0.00 0.00 -1.83 0.17 119.26 121.41 1qxn h ALA 96 Ca -0.00 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.74 1qxn h ALA 96 Cb 0.21 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1qxn h ALA 96 CO 0.00 0.13 -0.72 -0.07 0.00 0.00 0.00 179.25 178.59 1qxn h LEU 97 N 0.45 0.04 -0.00 0.00 -0.00 -1.54 -1.89 115.31 112.38 1qxn h LEU 97 Ca 0.17 -0.03 -0.25 0.00 -0.00 0.00 0.00 57.88 57.77 1qxn h LEU 97 Cb 0.11 -0.01 0.02 0.00 -0.00 0.00 0.00 40.66 40.78 1qxn h LEU 97 CO -0.04 0.74 -0.96 0.00 -0.00 0.00 0.00 178.44 178.18 1qxn h ALA 98 N 1.26 0.12 0.03 1.53 0.00 -0.91 -3.34 119.26 117.95 1qxn h ALA 98 Ca -0.01 -0.67 -0.34 0.00 0.00 0.00 0.00 54.91 53.89 1qxn h ALA 98 Cb 1.27 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 19.07 1qxn h ALA 98 CO 0.10 0.63 -1.89 0.41 0.00 0.00 0.00 179.25 178.49 1qxn n GLY 99 N 1.07 -0.62 0.28 0.00 0.00 0.36 -4.16 105.19 102.12 1qxn n GLY 99 Ca -0.11 -0.08 0.14 0.00 0.00 0.00 0.00 46.02 45.98 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 -0.59 0.00 -0.02 1.61 2.10 -1.54 -1.89 116.57 116.24 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 1.64 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.97 1qxn h LYS 100 CO -0.17 0.07 -0.00 1.79 -2.00 0.00 0.00 179.45 179.15 1qxn h THR 101 N 0.00 1.26 -0.83 0.07 1.35 -1.74 -2.03 112.91 110.99 1qxn h THR 101 Ca -0.00 -0.77 0.04 0.00 -0.55 0.00 0.00 66.41 65.12 1qxn h THR 101 Cb 0.23 1.74 -0.05 0.00 -1.73 0.00 0.00 68.15 68.33 1qxn h THR 101 CO 0.01 0.20 0.53 -0.07 -0.25 0.00 0.00 175.52 175.94 1qxn h LEU 102 N -0.28 0.87 -0.97 3.87 3.38 -1.51 -0.37 115.31 120.30 1qxn h LEU 102 Ca 0.01 -0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.89 1qxn h LEU 102 Cb 0.33 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1qxn h LEU 102 CO 0.00 0.59 -0.41 0.08 0.09 0.00 0.00 178.44 178.79 1qxn h ARG 103 N 1.02 0.00 0.00 1.13 0.11 -1.53 -0.47 114.38 114.64 1qxn h ARG 103 Ca 0.33 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.41 1qxn h ARG 103 Cb 0.03 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.11 1qxn h ARG 103 CO -0.12 0.41 0.00 0.39 0.10 0.00 0.00 179.97 180.75 1qxn n GLU 104 N -3.63 0.05 -0.13 0.08 1.02 -0.27 -2.98 120.64 114.78 1qxn n GLU 104 Ca -0.01 0.13 -0.19 0.00 -0.02 0.00 0.00 57.16 57.08 1qxn n GLU 104 Cb 0.51 -1.50 -0.12 0.00 -0.02 0.00 0.00 31.44 30.31 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 -1.47 0.00 0.00 -0.32 4.01 -0.49 -5.01 117.16 113.88 1qxn n TYR 105 Ca 0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.80 1qxn n TYR 105 Cb 0.23 -0.99 0.00 0.00 -0.31 0.00 0.00 39.34 38.28 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 2.19 0.00 3.79 2.72 0.00 -0.28 -5.11 105.19 108.50 1qxn n GLY 106 Ca -0.46 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.17 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 3.80 0.00 1.61 0.40 -0.82 -4.70 117.98 118.26 1qxn s PHE 107 Ca 0.00 1.33 0.00 0.00 -0.60 0.00 0.00 56.93 57.66 1qxn s PHE 107 Cb 0.00 -2.58 0.00 0.00 0.51 0.00 0.00 43.02 40.95 1qxn s PHE 107 CO 0.00 0.52 0.80 1.63 0.70 0.00 0.00 175.22 178.87 1qxn n LYS 108 N 1.94 0.00 -3.92 0.44 5.02 -0.86 -4.70 118.16 116.08 1qxn n LYS 108 Ca -0.08 0.36 -0.30 0.00 -2.02 0.00 0.00 58.31 56.26 1qxn n LYS 108 Cb 0.50 -1.33 -0.15 0.00 -0.02 0.00 0.00 35.03 34.03 1qxn n LYS 108 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1qxn s THR 109 N -2.32 1.53 -0.09 -0.18 2.01 -1.26 -5.09 115.64 110.24 1qxn s THR 109 Ca 0.00 -1.38 0.03 0.00 0.31 0.00 0.00 61.69 60.65 1qxn s THR 109 Cb 0.00 -1.88 -0.01 0.00 0.01 0.00 0.00 72.50 70.62 1qxn s THR 109 CO 0.00 -0.24 -0.20 -0.51 -0.69 0.00 0.00 174.62 172.98 1qxn s ILE 110 N 1.37 2.46 0.05 1.82 2.07 -1.26 -1.87 121.20 125.84 1qxn s ILE 110 Ca -0.02 -0.90 0.07 0.00 -1.41 0.00 0.00 60.65 58.39 1qxn s ILE 110 Cb -0.19 -1.96 -0.03 0.00 0.13 0.00 0.00 42.46 40.41 1qxn s ILE 110 CO -0.09 0.56 -0.15 -0.31 -1.91 0.00 0.00 174.94 173.03 1qxn s TYR 111 N 0.07 2.63 -0.03 3.50 1.51 0.19 -3.32 117.35 121.89 1qxn s TYR 111 Ca -0.09 -0.21 0.03 0.00 -1.01 0.00 0.00 57.07 55.80 1qxn s TYR 111 Cb -0.15 -1.47 -0.03 0.00 -0.11 0.00 0.00 41.96 40.20 1qxn s TYR 111 CO 0.05 0.31 -0.12 1.21 -1.11 0.00 0.00 175.55 175.89 1qxn s ASN 112 N -1.60 4.21 -0.40 2.29 3.84 0.69 -0.39 114.94 123.58 1qxn s ASN 112 Ca 0.16 -0.18 -0.17 0.00 0.21 0.00 0.00 52.86 52.88 1qxn s ASN 112 Cb -0.11 -0.91 0.01 0.00 -0.55 0.00 0.00 41.25 39.69 1qxn s ASN 112 CO 0.07 0.33 0.44 -0.44 -2.79 0.00 0.00 177.10 174.71 1qxn s SER 113 N -0.95 6.21 0.62 -4.21 0.01 -0.59 0.06 113.70 114.85 1qxn s SER 113 Ca 0.13 -0.50 -0.19 0.00 1.31 0.00 0.00 55.95 56.71 1qxn s SER 113 Cb -0.11 -2.23 -0.02 0.00 0.21 0.00 0.00 66.02 63.87 1qxn s SER 113 CO 0.02 -0.53 1.27 -0.70 0.41 0.00 0.00 173.24 173.72 1qxn s GLU 114 N 2.17 2.75 2.88 12.44 2.56 -0.04 -4.06 118.70 137.39 1qxn s GLU 114 Ca 0.13 2.00 0.00 0.00 0.00 0.00 0.00 54.97 57.10 1qxn s GLU 114 Cb -0.17 -1.91 0.00 0.00 2.00 0.00 0.00 34.13 34.06 1qxn s GLU 114 CO 0.13 -1.43 0.00 0.41 -0.56 0.00 0.00 175.26 173.82 1qxn n GLY 115 N 0.75 1.34 0.00 -1.50 0.00 -1.26 -4.43 105.19 100.09 1qxn n GLY 115 Ca 0.15 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.62 0.29 -0.02 0.00 -1.26 -4.54 105.19 99.03 1qxn n GLY 116 Ca 0.00 -1.12 0.05 0.00 0.00 0.00 0.00 46.02 44.95 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 0.35 -0.35 1.61 4.05 -1.94 -1.50 114.93 117.14 1qxn h MET 117 Ca 0.00 -0.03 -0.02 0.00 -0.28 0.00 0.00 59.70 59.37 1qxn h MET 117 Cb 0.00 -0.08 -0.02 0.00 -0.80 0.00 0.00 31.60 30.71 1qxn h MET 117 CO 0.00 0.26 0.13 0.38 0.23 0.00 0.00 176.91 177.91 1qxn h ASP 118 N 0.36 0.44 0.44 1.39 2.03 -1.99 -2.29 116.42 116.79 1qxn h ASP 118 Ca 0.09 -0.04 -0.17 0.00 -0.73 0.00 0.00 57.03 56.18 1qxn h ASP 118 Cb 0.01 -0.11 -0.01 0.00 -0.83 0.00 0.00 39.33 38.38 1qxn h ASP 118 CO -0.02 0.41 -0.73 0.11 -1.03 0.00 0.00 179.24 177.98 1qxn h LYS 119 N 0.49 0.25 0.36 4.15 6.56 -1.63 -2.00 116.57 124.74 1qxn h LYS 119 Ca 0.12 -0.21 -0.02 0.00 -1.06 0.00 0.00 60.65 59.48 1qxn h LYS 119 Cb 0.12 0.05 0.00 0.00 -0.57 0.00 0.00 32.23 31.83 1qxn h LYS 119 CO -0.01 0.87 -0.17 2.35 -2.06 0.00 0.00 179.45 180.43 1qxn h TRP 120 N 0.16 -0.44 -0.54 -1.35 2.91 -1.28 0.39 115.95 115.80 1qxn h TRP 120 Ca -0.03 -0.01 -0.02 0.00 1.13 0.00 0.00 58.89 59.97 1qxn h TRP 120 Cb 1.30 0.15 -0.03 0.00 -0.51 0.00 0.00 29.16 30.07 1qxn h TRP 120 CO 0.03 -0.19 0.27 -0.07 -1.03 0.00 0.00 178.44 177.45 1qxn h LEU 121 N -0.62 0.70 -0.37 0.65 3.38 -1.55 -2.65 115.31 114.86 1qxn h LEU 121 Ca -0.05 -0.12 -0.19 0.00 0.09 0.00 0.00 57.88 57.62 1qxn h LEU 121 Cb 0.45 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 1qxn h LEU 121 CO 0.08 0.62 -0.80 1.05 0.09 0.00 0.00 178.44 179.47 1qxn h GLU 122 N 0.73 0.26 0.00 1.13 4.11 -1.30 -3.19 114.58 116.32 1qxn h GLU 122 Ca 0.19 -0.25 0.00 0.00 0.07 0.00 0.00 59.36 59.37 1qxn h GLU 122 Cb 0.09 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1qxn h GLU 122 CO -0.03 0.93 0.00 0.39 0.07 0.00 0.00 179.01 180.38 1qxn n GLU 123 N -3.74 0.85 -1.02 1.06 -0.58 0.12 -4.83 120.64 112.49 1qxn n GLU 123 Ca -0.04 0.00 -0.01 0.00 -0.42 0.00 0.00 57.16 56.69 1qxn n GLU 123 Cb 0.75 -1.34 -0.00 0.00 -0.57 0.00 0.00 31.44 30.28 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 0.58 0.46 3.82 0.62 0.00 -1.20 -5.03 105.19 104.43 1qxn n GLY 124 Ca 0.14 -0.90 -0.33 0.00 0.00 0.00 0.00 46.02 44.93 1qxn n GLY 124 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1qxn s LEU 125 N -0.18 3.57 -0.22 0.99 1.43 -1.00 -4.94 118.68 118.33 1qxn s LEU 125 Ca 0.00 1.73 -0.30 0.00 -1.03 0.00 0.00 54.13 54.53 1qxn s LEU 125 Cb 0.00 -4.53 -0.07 0.00 0.03 0.00 0.00 46.19 41.63 1qxn s LEU 125 CO 0.00 -0.91 2.19 -0.81 0.23 0.00 0.00 176.35 177.04 1qxn n PRO 126 N -1.77 1.87 -4.57 1.29 -0.04 -1.26 -4.73 135.00 125.78 1qxn n PRO 126 Ca 0.08 0.54 -0.27 0.00 -0.04 0.00 0.00 63.50 63.81 1qxn n PRO 126 Cb 0.53 -3.05 -0.14 0.00 -0.04 0.00 0.00 33.50 30.81 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 7.67 2.80 -0.56 3.54 1.04 -1.26 -0.10 113.70 126.84 1qxn s SER 127 Ca 1.01 -0.62 -0.18 0.00 0.48 0.00 0.00 55.95 56.64 1qxn s SER 127 Cb -0.46 -0.21 0.10 0.00 0.10 0.00 0.00 66.02 65.55 1qxn s SER 127 CO 0.39 0.16 0.63 -0.76 0.98 0.00 0.00 173.24 174.64 1qxn s LEU 128 N -1.53 5.45 0.01 2.42 1.43 0.24 -4.66 118.68 122.03 1qxn s LEU 128 Ca 0.09 -1.38 0.03 0.00 -1.03 0.00 0.00 54.13 51.85 1qxn s LEU 128 Cb -0.10 -2.31 -0.01 0.00 0.03 0.00 0.00 46.19 43.80 1qxn s LEU 128 CO 0.03 -0.99 -0.11 1.51 0.23 0.00 0.00 176.35 177.02 1qxn s ASP 129 N 3.35 1.28 -1.37 2.29 -4.77 -1.26 -2.37 116.67 113.82 1qxn s ASP 129 Ca 0.10 -0.29 -0.12 0.00 -3.30 0.00 0.00 52.55 48.95 1qxn s ASP 129 Cb -0.24 -0.11 0.10 0.00 -1.09 0.00 0.00 42.92 41.58 1qxn s ASP 129 CO 0.07 0.07 2.05 -1.14 0.70 0.00 0.00 175.17 176.92 1qxn n ARG 130 N 2.46 3.24 -1.55 2.11 0.63 -1.26 -4.94 116.66 117.35 1qxn n ARG 130 Ca -0.16 -3.06 -0.40 0.00 -0.92 0.00 0.00 57.85 53.31 1qxn n ARG 130 Cb 0.56 -3.11 -0.04 0.00 0.45 0.00 0.00 32.46 30.32 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 4.98 2.47 -4.22 6.15 7.64 -1.26 -4.93 113.62 124.45 1qxn n SER 131 Ca 0.46 -0.12 -0.29 0.00 1.01 0.00 0.00 58.87 59.92 1qxn n SER 131 Cb 0.38 -1.49 -0.16 0.00 -1.01 0.00 0.00 64.21 61.92 1qxn n SER 131 CO 0.00 0.00 0.00 -1.38 -3.01 0.00 0.00 175.04 170.65 1qxn s HIS 132 N 10.18 2.12 -0.41 1.43 -0.00 -1.26 -5.00 115.29 122.34 1qxn s HIS 132 Ca 1.03 -0.58 0.04 0.00 -0.00 0.00 0.00 55.06 55.55 1qxn s HIS 132 Cb -0.38 -1.39 0.01 0.00 -0.00 0.00 0.00 32.58 30.81 1qxn s HIS 132 CO 0.33 -0.17 0.48 1.58 -0.00 0.00 0.00 174.74 176.97 1qxn n HIS 133 N 2.94 0.00 -1.52 0.38 -0.00 -1.26 -4.82 115.22 110.94 1qxn n HIS 133 Ca -0.17 0.00 -0.40 0.00 0.46 0.00 0.00 57.72 57.60 1qxn n HIS 133 Cb 0.52 0.00 -0.02 0.00 -0.12 0.00 0.00 29.99 30.38 1qxn n HIS 133 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 1qxn n HIS 134 N -0.19 2.96 -3.64 1.57 -0.00 -1.26 -4.77 115.22 109.88 1qxn n HIS 134 Ca 0.02 -3.04 -0.05 0.00 -0.00 0.00 0.00 57.72 54.65 1qxn n HIS 134 Cb 0.09 -2.52 -0.07 0.00 -0.00 0.00 0.00 29.99 27.49 1qxn n HIS 134 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1qxn s HIS 135 N 2.64 -0.85 -0.08 1.57 5.04 -1.26 -5.05 115.29 117.30 1qxn s HIS 135 Ca 0.59 1.71 -0.06 0.00 -1.54 0.00 0.00 55.06 55.76 1qxn s HIS 135 Cb 0.16 0.50 -0.04 0.00 0.04 0.00 0.00 32.58 33.25 1qxn s HIS 135 CO -0.07 -0.42 -0.13 0.72 -2.34 0.00 0.00 174.74 172.49 1qxn n HIS 136 N 3.99 0.00 0.02 3.88 8.25 -1.26 -5.21 115.22 124.89 1qxn n HIS 136 Ca -0.19 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.27 1qxn n HIS 136 Cb 0.58 -0.33 0.00 0.00 1.12 0.00 0.00 29.99 31.37 1qxn n HIS 136 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70