#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 0.05 -0.03 0.00 8.00 -1.26 -4.80 116.55 118.51 1qxn n ASP 2 Ca 0.00 -0.52 0.03 0.00 0.71 0.00 0.00 54.79 55.01 1qxn n ASP 2 Cb 0.00 0.05 0.16 0.00 -0.02 0.00 0.00 41.12 41.31 1qxn n ASP 2 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61 1qxn n MET 3 N -0.05 1.03 -0.02 -1.24 1.56 -1.26 -3.96 117.12 113.19 1qxn n MET 3 Ca 0.00 -0.05 0.15 0.00 -0.27 0.00 0.00 57.70 57.53 1qxn n MET 3 Cb 0.11 -1.09 0.58 0.00 2.15 0.00 0.00 33.22 34.97 1qxn n MET 3 CO 0.00 0.00 0.00 0.78 -0.73 0.00 0.00 175.97 176.02 1qxn h GLY 4 N 5.81 0.32 1.76 -5.12 0.00 -2.02 -0.27 103.07 103.55 1qxn h GLY 4 Ca 0.00 -0.09 -0.20 0.00 0.00 0.00 0.00 47.33 47.04 1qxn h GLY 4 CO 0.00 0.05 -0.89 0.83 0.00 0.00 0.00 176.54 176.53 1qxn h GLU 5 N 0.22 0.22 0.46 4.80 5.08 -2.00 -3.27 114.58 120.09 1qxn h GLU 5 Ca 0.25 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 1qxn h GLU 5 Cb 0.68 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.00 1qxn h GLU 5 CO -0.05 0.97 -0.22 0.87 -1.00 0.00 0.00 179.01 179.59 1qxn h LYS 6 N 0.12 -0.59 -0.09 2.33 1.79 -1.32 -3.25 116.57 115.56 1qxn h LYS 6 Ca -0.05 0.04 -0.16 0.00 -2.18 0.00 0.00 60.65 58.30 1qxn h LYS 6 Cb 1.53 0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 32.30 1qxn h LYS 6 CO 0.14 -0.31 -0.63 0.27 -1.08 0.00 0.00 179.45 177.84 1qxn h PHE 7 N -1.06 0.45 0.20 -1.35 -5.15 -1.68 -3.10 116.94 105.25 1qxn h PHE 7 Ca -0.06 -0.18 0.01 0.00 -0.20 0.00 0.00 57.97 57.54 1qxn h PHE 7 Cb 0.56 -0.08 -0.04 0.00 0.22 0.00 0.00 35.95 36.61 1qxn h PHE 7 CO 0.02 0.88 -0.40 0.22 -2.00 0.00 0.00 178.31 177.02 1qxn h ASP 8 N 0.25 -1.16 -0.46 -0.68 3.58 -1.69 0.57 116.42 116.84 1qxn h ASP 8 Ca -0.01 0.12 0.01 0.00 0.42 0.00 0.00 57.03 57.57 1qxn h ASP 8 Cb 1.16 0.42 -0.03 0.00 1.72 0.00 0.00 39.33 42.61 1qxn h ASP 8 CO 0.10 -0.50 0.29 0.00 -2.88 0.00 0.00 179.24 176.26 1qxn h ALA 9 N -0.23 0.59 -0.28 -0.78 0.00 -1.63 -1.73 119.26 115.20 1qxn h ALA 9 Ca 0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 1qxn h ALA 9 Cb 0.68 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1qxn h ALA 9 CO -0.19 0.00 -0.05 1.15 0.00 0.00 0.00 179.25 180.16 1qxn h THR 10 N 0.59 1.28 -0.80 0.00 2.02 -1.42 -2.12 112.91 112.46 1qxn h THR 10 Ca 0.18 -1.06 0.11 0.00 0.77 0.00 0.00 66.41 66.41 1qxn h THR 10 Cb -0.03 1.39 -0.08 0.00 -1.74 0.00 0.00 68.15 67.69 1qxn h THR 10 CO -0.06 0.34 0.42 0.15 0.37 0.00 0.00 175.52 176.74 1qxn h PHE 11 N 0.30 0.76 0.00 3.16 3.04 0.32 0.22 116.94 124.73 1qxn h PHE 11 Ca 0.07 0.03 -0.04 0.00 3.98 0.00 0.00 57.97 62.02 1qxn h PHE 11 Cb 0.52 -0.22 -0.01 0.00 2.56 0.00 0.00 35.95 38.80 1qxn h PHE 11 CO 0.05 0.26 -0.19 -0.22 -2.02 0.00 0.00 178.31 176.20 1qxn h LYS 12 N 0.68 0.00 -0.06 1.11 1.63 -1.16 -0.26 116.57 118.52 1qxn h LYS 12 Ca 0.40 0.00 -0.10 0.00 -0.85 0.00 0.00 60.65 60.10 1qxn h LYS 12 Cb 0.45 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 32.08 1qxn h LYS 12 CO -0.29 0.19 -0.36 0.00 -3.45 0.00 0.00 179.45 175.54 1qxn h ALA 13 N 1.81 0.12 0.02 5.00 0.00 0.09 -2.43 119.26 123.87 1qxn h ALA 13 Ca -0.00 -0.46 -0.00 0.00 0.00 0.00 0.00 54.91 54.44 1qxn h ALA 13 Cb 0.44 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1qxn h ALA 13 CO 0.02 0.21 -0.01 1.96 0.00 0.00 0.00 179.25 181.43 1qxn h GLN 14 N -0.16 -0.03 -0.20 0.00 4.20 -1.14 -3.30 115.11 114.48 1qxn h GLN 14 Ca -0.03 0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.57 1qxn h GLN 14 Cb 1.03 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.80 1qxn h GLN 14 CO 0.07 0.54 -0.34 0.28 -0.67 0.00 0.00 178.83 178.72 1qxn h VAL 15 N -0.61 1.29 0.00 -0.54 2.07 -1.17 -3.02 116.25 114.27 1qxn h VAL 15 Ca -0.00 -1.42 -0.05 0.00 0.82 0.00 0.00 66.70 66.04 1qxn h VAL 15 Cb 0.58 1.51 -0.01 0.00 -1.52 0.00 0.00 31.29 31.85 1qxn h VAL 15 CO 0.00 0.44 -0.25 0.11 0.02 0.00 0.00 177.57 177.89 1qxn h LYS 16 N 0.36 0.00 0.00 1.57 1.79 -1.55 -2.05 116.57 116.69 1qxn h LYS 16 Ca 0.04 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.51 1qxn h LYS 16 Cb 0.77 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.42 1qxn h LYS 16 CO 0.06 0.25 -0.01 0.00 -1.08 0.00 0.00 179.45 178.67 1qxn h ALA 17 N 1.75 1.55 -0.06 3.86 0.00 -1.61 -1.67 119.26 123.09 1qxn h ALA 17 Ca -0.00 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 1qxn h ALA 17 Cb 0.52 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1qxn h ALA 17 CO 0.03 0.02 -0.41 0.00 0.00 0.00 0.00 179.25 178.89 1qxn h ALA 18 N 1.99 1.20 0.00 0.00 0.00 -1.50 -1.05 119.26 119.90 1qxn h ALA 18 Ca -0.00 -0.40 -0.07 0.00 0.00 0.00 0.00 54.91 54.44 1qxn h ALA 18 Cb 0.03 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1qxn h ALA 18 CO 0.00 0.56 -0.35 -0.22 0.00 0.00 0.00 179.25 179.24 1qxn h LYS 19 N 0.10 0.00 0.00 0.00 3.64 -1.44 -3.24 116.57 115.63 1qxn h LYS 19 Ca 0.01 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.37 1qxn h LYS 19 Cb 0.78 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.60 1qxn h LYS 19 CO 0.06 0.35 -0.73 0.00 -2.27 0.00 0.00 179.45 176.86 1qxn h ALA 20 N 1.65 0.66 -0.25 5.00 0.00 -1.21 -3.37 119.26 121.73 1qxn h ALA 20 Ca -0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1qxn h ALA 20 Cb 1.16 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 1qxn h ALA 20 CO 0.05 0.10 0.06 0.22 0.00 0.00 0.00 179.25 179.67 1qxn h ASP 21 N 0.00 0.32 -1.90 0.00 3.58 -1.24 -3.45 116.42 113.73 1qxn h ASP 21 Ca -0.01 -0.03 -0.62 0.00 0.42 0.00 0.00 57.03 56.78 1qxn h ASP 21 Cb 1.06 -0.08 -0.13 0.00 1.72 0.00 0.00 39.33 41.90 1qxn h ASP 21 CO 0.01 0.34 -0.51 0.00 -2.88 0.00 0.00 179.24 176.20 1qxn s MET 22 N -5.10 2.07 -0.37 0.28 0.23 -1.26 -5.01 119.30 110.14 1qxn s MET 22 Ca -0.07 -2.30 -0.29 0.00 -1.03 0.00 0.00 55.69 52.01 1qxn s MET 22 Cb 0.16 -1.00 0.00 0.00 -1.53 0.00 0.00 34.83 32.47 1qxn s MET 22 CO 0.73 -0.45 1.41 0.08 -2.03 0.00 0.00 175.02 174.76 1qxn s VAL 23 N -3.06 3.93 -0.60 5.16 1.01 -1.23 -4.86 120.40 120.75 1qxn s VAL 23 Ca 0.15 0.97 -0.28 0.00 0.00 0.00 0.00 61.98 62.82 1qxn s VAL 23 Cb 0.02 -4.14 0.03 0.00 0.00 0.00 0.00 36.38 32.28 1qxn s VAL 23 CO 0.09 -0.66 1.21 -0.04 0.00 0.00 0.00 175.10 175.71 1qxn s MET 24 N 4.78 3.47 -0.06 2.72 -1.94 -1.26 -0.25 119.30 126.76 1qxn s MET 24 Ca 0.61 0.20 0.03 0.00 -1.71 0.00 0.00 55.69 54.82 1qxn s MET 24 Cb -0.15 -4.04 -0.03 0.00 2.01 0.00 0.00 34.83 32.62 1qxn s MET 24 CO 0.30 -1.74 -0.12 -0.51 -0.01 0.00 0.00 175.02 172.94 1qxn s LEU 25 N 5.08 2.85 0.32 -0.03 1.43 0.89 -4.90 118.68 124.33 1qxn s LEU 25 Ca 0.42 -0.15 -0.27 0.00 -1.03 0.00 0.00 54.13 53.10 1qxn s LEU 25 Cb -0.08 -1.59 -0.09 0.00 0.03 0.00 0.00 46.19 44.46 1qxn s LEU 25 CO 0.24 0.34 1.00 -0.94 0.23 0.00 0.00 176.35 177.23 1qxn s SER 26 N -0.71 7.22 0.61 2.29 1.04 -1.26 -1.31 113.70 121.58 1qxn s SER 26 Ca 0.11 1.99 0.28 0.00 0.48 0.00 0.00 55.95 58.81 1qxn s SER 26 Cb -0.11 -2.59 1.42 0.00 0.10 0.00 0.00 66.02 64.84 1qxn s SER 26 CO 0.01 -0.16 1.83 1.55 0.98 0.00 0.00 173.24 177.45 1qxn h PRO 27 N 3.27 0.00 -0.06 4.02 0.13 -1.94 0.19 132.00 137.60 1qxn h PRO 27 Ca -0.47 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.51 1qxn h PRO 27 Cb 1.20 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.34 1qxn h PRO 27 CO 0.65 0.00 -0.54 0.87 -0.23 0.00 0.00 178.00 178.76 1qxn h LYS 28 N 0.00 0.47 0.00 0.86 1.57 -1.96 -0.71 116.57 116.81 1qxn h LYS 28 Ca 0.18 -0.43 -0.13 0.00 -1.87 0.00 0.00 60.65 58.40 1qxn h LYS 28 Cb 1.21 0.10 -0.02 0.00 0.08 0.00 0.00 32.23 33.61 1qxn h LYS 28 CO -0.00 1.07 -0.61 -0.44 -0.57 0.00 0.00 179.45 178.89 1qxn h ASP 29 N 0.03 0.00 -0.13 0.86 3.32 -1.28 -2.08 116.42 117.14 1qxn h ASP 29 Ca -0.05 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.91 1qxn h ASP 29 Cb 1.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.75 1qxn h ASP 29 CO 0.11 0.61 -0.27 0.00 -1.72 0.00 0.00 179.24 177.97 1qxn h ALA 30 N 1.39 0.20 -0.11 3.45 0.00 -0.75 -3.15 119.26 120.29 1qxn h ALA 30 Ca -0.01 -0.40 -0.08 0.00 0.00 0.00 0.00 54.91 54.42 1qxn h ALA 30 Cb 1.15 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1qxn h ALA 30 CO 0.08 0.21 -0.31 -0.92 0.00 0.00 0.00 179.25 178.30 1qxn h TYR 31 N -0.00 0.24 -0.17 0.00 3.20 -1.09 -1.76 116.97 117.39 1qxn h TYR 31 Ca 0.00 -0.05 0.04 0.00 3.14 0.00 0.00 58.73 61.86 1qxn h TYR 31 Cb 0.87 -0.06 -0.03 0.00 1.54 0.00 0.00 36.73 39.04 1qxn h TYR 31 CO 0.10 0.51 -0.05 -0.22 -1.64 0.00 0.00 178.16 176.86 1qxn h LYS 32 N 0.19 -0.02 0.00 1.82 1.63 -1.34 0.20 116.57 119.06 1qxn h LYS 32 Ca 0.03 0.00 -0.11 0.00 -0.85 0.00 0.00 60.65 59.71 1qxn h LYS 32 Cb 0.65 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 32.27 1qxn h LYS 32 CO 0.05 -0.01 -0.54 1.37 -3.45 0.00 0.00 179.45 176.87 1qxn h LEU 33 N -0.02 0.00 -0.13 5.20 8.10 -1.51 -2.91 115.31 124.04 1qxn h LEU 33 Ca 0.09 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 58.07 1qxn h LEU 33 Cb 0.15 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.36 1qxn h LEU 33 CO -0.19 0.54 0.04 -0.07 -4.11 0.00 0.00 178.44 174.64 1qxn h LEU 34 N 0.00 0.19 -0.62 0.17 3.38 -0.37 0.21 115.31 118.27 1qxn h LEU 34 Ca -0.01 -0.21 -0.03 0.00 0.09 0.00 0.00 57.88 57.72 1qxn h LEU 34 Cb 1.12 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.82 1qxn h LEU 34 CO 0.07 0.35 -0.15 0.06 0.09 0.00 0.00 178.44 178.86 1qxn h GLN 35 N 0.02 0.00 0.00 1.13 -0.00 -0.65 -3.25 115.11 112.35 1qxn h GLN 35 Ca 0.04 0.00 -0.26 0.00 -0.00 0.00 0.00 58.65 58.43 1qxn h GLN 35 Cb 0.23 0.00 -0.05 0.00 -0.00 0.00 0.00 27.48 27.67 1qxn h GLN 35 CO -0.00 0.15 -1.93 -0.85 -0.00 0.00 0.00 178.83 176.20 1qxn n GLU 36 N -3.20 0.65 -3.82 0.06 0.28 -1.10 -4.80 120.64 108.71 1qxn n GLU 36 Ca 0.02 0.11 -0.36 0.00 -0.16 0.00 0.00 57.16 56.76 1qxn n GLU 36 Cb 0.49 -1.66 -0.13 0.00 1.43 0.00 0.00 31.44 31.57 1qxn n GLU 36 CO 0.00 0.00 0.00 -0.80 -0.16 0.00 0.00 177.13 176.17 1qxn s ASN 37 N -5.62 5.12 0.00 -1.84 0.01 0.73 -4.95 114.94 108.40 1qxn s ASN 37 Ca -0.07 -1.29 0.17 0.00 -0.71 0.00 0.00 52.86 50.96 1qxn s ASN 37 Cb 0.08 -1.79 1.03 0.00 0.41 0.00 0.00 41.25 40.97 1qxn s ASN 37 CO 0.83 -0.32 1.43 -2.65 -1.51 0.00 0.00 177.10 174.88 1qxn n PRO 38 N 4.71 0.57 -0.06 -0.60 -0.02 -1.26 -2.40 135.00 135.93 1qxn n PRO 38 Ca -0.12 0.00 -0.02 0.00 -2.02 0.00 0.00 63.50 61.34 1qxn n PRO 38 Cb 0.44 -1.47 -0.14 0.00 -0.02 0.00 0.00 33.50 32.30 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 -0.97 0.68 -4.62 2.55 2.03 -1.26 -4.85 116.55 110.11 1qxn n ASP 39 Ca 0.13 0.00 -0.43 0.00 0.52 0.00 0.00 54.79 55.01 1qxn n ASP 39 Cb 0.06 1.26 -0.02 0.00 -0.72 0.00 0.00 41.12 41.70 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 -2.74 4.39 -0.03 5.18 1.01 -1.01 -4.59 121.20 123.42 1qxn s ILE 40 Ca -0.08 1.44 -0.02 0.00 0.00 0.00 0.00 60.65 61.99 1qxn s ILE 40 Cb 0.08 -4.48 -0.04 0.00 0.01 0.00 0.00 42.46 38.02 1qxn s ILE 40 CO 0.74 -0.71 0.09 -0.89 0.00 0.00 0.00 174.94 174.17 1qxn s THR 41 N 3.96 4.83 -0.26 2.92 2.01 -1.15 -4.73 115.64 123.22 1qxn s THR 41 Ca 0.45 -0.29 -0.14 0.00 0.31 0.00 0.00 61.69 62.03 1qxn s THR 41 Cb -0.10 -3.18 -0.04 0.00 0.01 0.00 0.00 72.50 69.19 1qxn s THR 41 CO 0.23 0.42 0.33 -0.22 -0.69 0.00 0.00 174.62 174.68 1qxn s LEU 42 N -1.55 4.06 -0.37 4.42 2.96 -0.16 -2.28 118.68 125.75 1qxn s LEU 42 Ca 0.21 0.26 -0.12 0.00 -0.22 0.00 0.00 54.13 54.27 1qxn s LEU 42 Cb -0.12 -2.36 0.02 0.00 0.50 0.00 0.00 46.19 44.23 1qxn s LEU 42 CO 0.11 -0.12 0.22 -0.63 -1.32 0.00 0.00 176.35 174.62 1qxn s ILE 43 N 1.79 4.77 -0.08 6.68 1.01 0.70 -0.34 121.20 135.73 1qxn s ILE 43 Ca 0.14 -0.73 -0.03 0.00 0.00 0.00 0.00 60.65 60.03 1qxn s ILE 43 Cb -0.15 -3.62 -0.04 0.00 0.01 0.00 0.00 42.46 38.66 1qxn s ILE 43 CO 0.09 -0.20 0.05 -0.62 0.00 0.00 0.00 174.94 174.26 1qxn s ASP 44 N 1.60 5.60 -0.36 3.58 2.15 -0.98 -1.26 116.67 127.01 1qxn s ASP 44 Ca 0.03 0.23 0.02 0.00 0.43 0.00 0.00 52.55 53.27 1qxn s ASP 44 Cb -0.19 -1.65 0.11 0.00 -0.30 0.00 0.00 42.92 40.89 1qxn s ASP 44 CO 0.08 0.37 0.10 0.68 -0.17 0.00 0.00 175.17 176.23 1qxn s VAL 45 N -0.97 1.84 0.00 1.11 -7.23 -1.09 -2.67 120.40 111.38 1qxn s VAL 45 Ca 0.15 -2.19 -0.06 0.00 -1.81 0.00 0.00 61.98 58.07 1qxn s VAL 45 Cb -0.12 -2.35 0.00 0.00 0.56 0.00 0.00 36.38 34.47 1qxn s VAL 45 CO 0.05 -0.67 0.12 -0.13 -0.31 0.00 0.00 175.10 174.16 1qxn s ARG 46 N 0.94 0.44 0.35 4.82 1.81 -1.26 -4.54 118.95 121.52 1qxn s ARG 46 Ca 0.12 -0.37 -0.28 0.00 -1.72 0.00 0.00 55.73 53.48 1qxn s ARG 46 Cb -0.20 0.18 -0.10 0.00 -0.45 0.00 0.00 34.95 34.39 1qxn s ARG 46 CO -0.12 -0.10 1.27 -0.51 -0.68 0.00 0.00 175.30 175.16 1qxn s ASP 47 N -1.28 6.67 0.59 0.23 1.11 -1.26 -4.90 116.67 117.82 1qxn s ASP 47 Ca -0.14 2.60 0.28 0.00 0.18 0.00 0.00 52.55 55.48 1qxn s ASP 47 Cb -0.07 -2.64 1.70 0.00 1.07 0.00 0.00 42.92 42.98 1qxn s ASP 47 CO 0.01 -0.60 2.16 1.55 1.18 0.00 0.00 175.17 179.48 1qxn h PRO 48 N 3.15 0.00 -0.07 8.23 0.13 -2.00 -2.86 132.00 138.57 1qxn h PRO 48 Ca -0.49 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.49 1qxn h PRO 48 Cb 1.23 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.37 1qxn h PRO 48 CO 0.64 0.00 -0.56 0.22 -0.23 0.00 0.00 178.00 178.07 1qxn h ASP 49 N 0.00 0.62 -0.25 1.44 3.58 -2.00 -2.49 116.42 117.32 1qxn h ASP 49 Ca 0.05 -0.68 -0.07 0.00 0.42 0.00 0.00 57.03 56.75 1qxn h ASP 49 Cb 0.29 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.13 1qxn h ASP 49 CO -0.00 1.20 -0.05 -0.08 -2.88 0.00 0.00 179.24 177.43 1qxn h GLU 50 N 0.08 0.61 -0.67 0.28 4.81 -1.91 -0.14 114.58 117.65 1qxn h GLU 50 Ca -0.05 -0.16 0.07 0.00 -0.13 0.00 0.00 59.36 59.09 1qxn h GLU 50 Cb 1.23 -0.07 -0.04 0.00 0.63 0.00 0.00 28.75 30.49 1qxn h GLU 50 CO 0.11 0.67 0.44 1.25 -0.73 0.00 0.00 179.01 180.75 1qxn h LEU 51 N 0.57 0.57 0.15 1.64 5.85 -1.46 0.35 115.31 122.99 1qxn h LEU 51 Ca 0.11 0.00 -0.22 0.00 0.84 0.00 0.00 57.88 58.62 1qxn h LEU 51 Cb 0.44 -0.12 0.02 0.00 0.37 0.00 0.00 40.66 41.38 1qxn h LEU 51 CO 0.02 0.36 -0.94 0.11 -0.34 0.00 0.00 178.44 177.66 1qxn h LYS 52 N 0.65 0.37 0.02 1.25 1.57 -0.81 -3.31 116.57 116.30 1qxn h LYS 52 Ca 0.29 -0.60 -0.28 0.00 -1.87 0.00 0.00 60.65 58.19 1qxn h LYS 52 Cb 0.31 0.22 -0.04 0.00 0.08 0.00 0.00 32.23 32.81 1qxn h LYS 52 CO -0.09 1.28 -1.54 0.00 -0.57 0.00 0.00 179.45 178.52 1qxn n ALA 53 N -2.67 0.85 -0.07 3.86 0.00 -0.17 -4.64 120.51 117.67 1qxn n ALA 53 Ca -0.14 -0.58 -0.15 0.00 0.00 0.00 0.00 53.44 52.58 1qxn n ALA 53 Cb 0.87 -0.51 -0.14 0.00 0.00 0.00 0.00 19.45 19.67 1qxn n ALA 53 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1qxn n MET 54 N -4.23 0.68 0.00 0.00 2.81 0.11 -4.65 117.12 111.85 1qxn n MET 54 Ca -0.35 0.17 0.00 0.00 -1.81 0.00 0.00 57.70 55.71 1qxn n MET 54 Cb 0.77 -1.63 0.00 0.00 -0.71 0.00 0.00 33.22 31.66 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 1.91 2.65 3.17 3.03 0.00 -0.42 -4.69 105.19 110.83 1qxn n GLY 55 Ca -0.33 -1.99 -0.09 0.00 0.00 0.00 0.00 46.02 43.62 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 -1.90 0.83 0.22 1.61 -2.85 -0.95 -4.30 119.74 112.41 1qxn s LYS 56 Ca 0.00 -1.23 -0.31 0.00 -1.00 0.00 0.00 55.97 53.43 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 -0.23 1.57 -1.25 0.10 0.00 0.00 175.35 175.54 1qxn s PRO 57 N -3.95 4.19 -0.96 1.78 0.04 -1.26 0.80 135.00 135.64 1qxn s PRO 57 Ca 0.13 2.45 -0.03 0.00 0.04 0.00 0.00 61.00 63.59 1qxn s PRO 57 Cb 0.07 -3.10 0.25 0.00 0.04 0.00 0.00 34.50 31.76 1qxn s PRO 57 CO -0.05 -0.60 0.98 -3.47 0.04 0.00 0.00 177.00 173.90 1qxn n ASP 58 N 3.15 4.84 -4.59 6.66 2.03 0.98 -4.63 116.55 124.99 1qxn n ASP 58 Ca 0.11 -3.19 -0.26 0.00 0.52 0.00 0.00 54.79 51.97 1qxn n ASP 58 Cb 0.38 -1.12 -0.10 0.00 -0.72 0.00 0.00 41.12 39.55 1qxn n ASP 58 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 1qxn s VAL 59 N -1.71 2.21 0.17 5.18 -7.23 -1.26 -4.58 120.40 113.17 1qxn s VAL 59 Ca 0.30 -2.09 -0.11 0.00 -1.81 0.00 0.00 61.98 58.27 1qxn s VAL 59 Cb -0.04 -2.79 0.06 0.00 0.56 0.00 0.00 36.38 34.17 1qxn s VAL 59 CO -0.07 -0.13 1.65 0.11 -0.31 0.00 0.00 175.10 176.35 1qxn h LYS 60 N 1.89 0.98 -3.14 4.82 6.56 -1.96 -3.37 116.57 122.37 1qxn h LYS 60 Ca -0.43 -0.28 -0.62 0.00 -1.06 0.00 0.00 60.65 58.25 1qxn h LYS 60 Cb 1.25 -0.10 -0.41 0.00 -0.57 0.00 0.00 32.23 32.39 1qxn h LYS 60 CO 0.73 0.95 -0.65 -0.80 -2.06 0.00 0.00 179.45 177.62 1qxn s ASN 61 N -6.41 4.17 -0.05 0.86 0.01 -1.26 -5.07 114.94 107.19 1qxn s ASN 61 Ca -0.12 -3.23 0.03 0.00 -0.71 0.00 0.00 52.86 48.83 1qxn s ASN 61 Cb 0.13 -1.44 0.01 0.00 0.41 0.00 0.00 41.25 40.36 1qxn s ASN 61 CO 0.83 -0.18 -0.13 -0.47 -1.51 0.00 0.00 177.10 175.65 1qxn s TYR 62 N -0.54 1.38 -0.17 2.20 5.04 -1.26 -0.99 117.35 123.01 1qxn s TYR 62 Ca 0.21 -0.44 0.01 0.00 -2.44 0.00 0.00 57.07 54.40 1qxn s TYR 62 Cb -0.16 -0.99 0.02 0.00 0.35 0.00 0.00 41.96 41.18 1qxn s TYR 62 CO -0.07 -0.20 -0.17 0.15 -1.34 0.00 0.00 175.55 173.92 1qxn s LYS 63 N 0.39 2.68 -0.27 4.97 1.02 0.54 -4.94 119.74 124.13 1qxn s LYS 63 Ca -0.09 -0.72 -0.23 0.00 0.02 0.00 0.00 55.97 54.95 1qxn s LYS 63 Cb -0.13 -2.38 -0.01 0.00 -0.52 0.00 0.00 37.83 34.80 1qxn s LYS 63 CO 0.02 -0.23 0.77 -1.58 -0.92 0.00 0.00 175.35 173.41 1qxn s HIS 64 N 1.37 3.26 -0.59 3.18 5.65 -1.26 -2.32 115.29 124.58 1qxn s HIS 64 Ca 0.05 0.93 -0.02 0.00 0.25 0.00 0.00 55.06 56.26 1qxn s HIS 64 Cb -0.13 -3.08 0.15 0.00 -1.18 0.00 0.00 32.58 28.34 1qxn s HIS 64 CO -0.12 -0.46 0.39 -1.64 -0.65 0.00 0.00 174.74 172.26 1qxn s MET 65 N 2.82 2.43 -0.12 2.88 -1.94 -1.09 -4.98 119.30 119.30 1qxn s MET 65 Ca 0.32 -2.44 -0.07 0.00 -1.71 0.00 0.00 55.69 51.79 1qxn s MET 65 Cb -0.15 -3.67 -0.04 0.00 2.01 0.00 0.00 34.83 32.98 1qxn s MET 65 CO 0.10 -1.15 0.13 -1.12 -0.01 0.00 0.00 175.02 172.96 1qxn s SER 66 N 0.76 6.29 0.00 3.03 0.01 -1.26 -4.35 113.70 118.17 1qxn s SER 66 Ca 0.16 0.43 0.00 0.00 1.31 0.00 0.00 55.95 57.85 1qxn s SER 66 Cb -0.21 -2.03 0.00 0.00 0.21 0.00 0.00 66.02 63.99 1qxn s SER 66 CO -0.03 0.39 0.00 -1.14 0.41 0.00 0.00 173.24 172.87 1qxn n ARG 67 N 2.10 0.00 0.08 12.44 3.00 -1.26 -4.72 116.66 128.30 1qxn n ARG 67 Ca -0.20 0.00 -0.22 0.00 -0.00 0.00 0.00 57.85 57.44 1qxn n ARG 67 Cb 0.55 0.00 -0.15 0.00 0.00 0.00 0.00 32.46 32.86 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 0.47 -5.03 5.14 0.00 -2.02 -3.41 103.07 98.22 1qxn h GLY 68 Ca 0.00 -1.15 -0.23 0.00 0.00 0.00 0.00 47.33 45.95 1qxn h GLY 68 CO 0.00 1.01 -0.52 1.17 0.00 0.00 0.00 176.54 178.19 1qxn n LYS 69 N -3.98 1.26 -0.22 4.80 3.00 -1.26 -4.99 118.16 116.77 1qxn n LYS 69 Ca -0.15 -2.04 0.00 0.00 -0.00 0.00 0.00 58.31 56.13 1qxn n LYS 69 Cb 0.92 -0.24 0.00 0.00 0.00 0.00 0.00 35.03 35.71 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 -0.71 0.26 -0.18 3.14 -0.00 -1.26 -4.85 117.00 113.40 1qxn n LEU 70 Ca -0.03 0.00 -0.11 0.00 -0.00 0.00 0.00 56.01 55.87 1qxn n LEU 70 Cb 0.85 -0.64 -0.08 0.00 -0.00 0.00 0.00 43.42 43.55 1qxn n LEU 70 CO -0.03 -0.13 0.49 -0.33 -0.00 0.00 0.00 177.39 177.39 1qxn h GLU 71 N 0.59 -0.22 0.00 1.47 3.07 -1.93 0.19 114.58 117.74 1qxn h GLU 71 Ca 0.00 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.87 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 -0.23 0.00 0.00 2.33 0.11 -1.96 -3.05 132.00 129.21 1qxn h PRO 72 Ca 0.08 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.19 1qxn h PRO 72 Cb 0.44 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.55 1qxn h PRO 72 CO -0.58 0.00 -0.96 1.28 -0.21 0.00 0.00 178.00 177.54 1qxn n LEU 73 N -2.43 0.82 0.14 2.35 7.99 -0.54 -3.54 117.00 121.79 1qxn n LEU 73 Ca 0.03 0.30 0.00 0.00 -0.01 0.00 0.00 56.01 56.33 1qxn n LEU 73 Cb 0.33 -0.08 0.18 0.00 -0.11 0.00 0.00 43.42 43.74 1qxn n LEU 73 CO 0.25 -0.16 0.51 0.25 -1.51 0.00 0.00 177.39 176.73 1qxn h LEU 74 N 0.00 0.00 -0.27 2.23 5.85 -0.56 -2.20 115.31 120.36 1qxn h LEU 74 Ca 0.00 0.00 -0.15 0.00 0.84 0.00 0.00 57.88 58.57 1qxn h LEU 74 Cb 0.95 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.96 1qxn h LEU 74 CO 0.00 0.59 -0.73 0.00 -0.34 0.00 0.00 178.44 177.96 1qxn h ALA 75 N 1.41 0.63 0.00 1.25 0.00 -1.67 -3.20 119.26 117.68 1qxn h ALA 75 Ca -0.01 -0.66 0.00 0.00 0.00 0.00 0.00 54.91 54.24 1qxn h ALA 75 Cb 1.11 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.78 1qxn h ALA 75 CO 0.08 0.91 0.00 0.87 0.00 0.00 0.00 179.25 181.10 1qxn h LYS 76 N 0.00 0.00 0.21 0.00 1.79 -1.46 -3.23 116.57 113.88 1qxn h LYS 76 Ca -0.01 0.00 -0.29 0.00 -2.18 0.00 0.00 60.65 58.17 1qxn h LYS 76 Cb 1.44 0.00 0.03 0.00 -1.58 0.00 0.00 32.23 32.12 1qxn h LYS 76 CO 0.09 0.00 -1.27 0.66 -1.08 0.00 0.00 179.45 177.86 1qxn h SER 77 N 0.00 0.75 -0.27 0.86 4.64 -1.41 -3.49 113.55 114.63 1qxn h SER 77 Ca 0.00 -0.92 0.00 0.00 -0.47 0.00 0.00 61.79 60.40 1qxn h SER 77 Cb 0.72 -0.24 0.00 0.00 -0.31 0.00 0.00 62.40 62.57 1qxn h SER 77 CO 0.00 1.61 0.00 0.61 -0.87 0.00 0.00 176.83 178.18 1qxn n GLY 78 N 1.66 0.72 3.87 -0.77 0.00 -1.22 -5.10 105.19 104.35 1qxn n GLY 78 Ca -0.16 -0.44 -0.35 0.00 0.00 0.00 0.00 46.02 45.08 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 -0.27 4.35 0.18 0.99 1.43 -1.26 -5.10 118.68 118.99 1qxn s LEU 79 Ca 0.00 0.78 0.07 0.00 -1.03 0.00 0.00 54.13 53.95 1qxn s LEU 79 Cb 0.00 -2.98 -0.04 0.00 0.03 0.00 0.00 46.19 43.20 1qxn s LEU 79 CO 0.00 0.17 -0.15 -1.81 0.23 0.00 0.00 176.35 174.79 1qxn s ASP 80 N -1.77 2.44 0.00 2.29 1.11 -1.26 -5.03 116.67 114.45 1qxn s ASP 80 Ca 0.33 -0.95 0.01 0.00 0.18 0.00 0.00 52.55 52.12 1qxn s ASP 80 Cb -0.14 -0.12 0.09 0.00 1.07 0.00 0.00 42.92 43.82 1qxn s ASP 80 CO 0.18 -0.15 0.62 -0.81 1.18 0.00 0.00 175.17 176.19 1qxn n PRO 81 N -0.07 0.55 0.00 8.23 -0.04 -1.26 -2.02 135.00 140.38 1qxn n PRO 81 Ca -0.10 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.37 1qxn n PRO 81 Cb 0.59 -1.04 0.01 0.00 -0.04 0.00 0.00 33.50 33.01 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 0.65 -3.18 0.54 -0.00 -1.26 -2.41 120.64 114.43 1qxn n GLU 82 Ca 0.01 -0.52 -0.39 0.00 -0.00 0.00 0.00 57.16 56.26 1qxn n GLU 82 Cb 0.01 -0.96 -0.06 0.00 -0.00 0.00 0.00 31.44 30.43 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 -0.38 4.33 -0.18 3.44 -0.14 -0.86 -4.74 119.74 121.21 1qxn s LYS 83 Ca 0.02 0.76 -0.22 0.00 -1.36 0.00 0.00 55.97 55.17 1qxn s LYS 83 Cb 0.02 -3.35 -0.02 0.00 -1.68 0.00 0.00 37.83 32.79 1qxn s LYS 83 CO 0.04 0.34 0.66 -1.25 -0.76 0.00 0.00 175.35 174.39 1qxn s PRO 84 N -0.12 4.25 0.05 -1.68 0.04 -1.26 -4.18 135.00 132.10 1qxn s PRO 84 Ca 0.32 0.70 0.03 0.00 0.04 0.00 0.00 61.00 62.08 1qxn s PRO 84 Cb -0.18 -3.56 -0.02 0.00 0.04 0.00 0.00 34.50 30.77 1qxn s PRO 84 CO 0.17 -0.21 -0.09 0.14 0.04 0.00 0.00 177.00 177.06 1qxn s VAL 85 N 1.80 0.61 -0.00 -0.36 -7.23 0.23 -2.95 120.40 112.50 1qxn s VAL 85 Ca 0.31 -1.10 0.07 0.00 -1.81 0.00 0.00 61.98 59.44 1qxn s VAL 85 Cb -0.16 -0.66 -0.02 0.00 0.56 0.00 0.00 36.38 36.10 1qxn s VAL 85 CO 0.11 -0.36 -0.21 0.54 -0.31 0.00 0.00 175.10 174.88 1qxn s VAL 86 N -1.36 1.63 -0.14 1.32 0.11 -0.97 -1.02 120.40 119.98 1qxn s VAL 86 Ca -0.09 -0.96 -0.04 0.00 -2.93 0.00 0.00 61.98 57.96 1qxn s VAL 86 Cb -0.10 -1.37 -0.03 0.00 -1.53 0.00 0.00 36.38 33.35 1qxn s VAL 86 CO 0.01 0.40 0.00 0.68 -3.33 0.00 0.00 175.10 172.85 1qxn s VAL 87 N -0.56 4.27 -0.06 2.04 -7.23 0.84 -0.22 120.40 119.49 1qxn s VAL 87 Ca 0.08 -0.23 0.05 0.00 -1.81 0.00 0.00 61.98 60.06 1qxn s VAL 87 Cb -0.08 -2.86 -0.02 0.00 0.56 0.00 0.00 36.38 33.98 1qxn s VAL 87 CO -0.00 0.53 -0.19 0.12 -0.31 0.00 0.00 175.10 175.24 1qxn s PHE 88 N -0.08 2.57 0.00 2.82 5.36 -0.39 -1.38 117.98 126.88 1qxn s PHE 88 Ca 0.04 -0.45 0.00 0.00 -0.96 0.00 0.00 56.93 55.56 1qxn s PHE 88 Cb -0.13 -1.63 0.00 0.00 -0.34 0.00 0.00 43.02 40.93 1qxn s PHE 88 CO 0.02 -0.03 0.00 0.00 -1.46 0.00 0.00 175.22 173.75 1qxn n LYS 90 N 0.27 2.18 -0.71 0.00 -0.00 -1.26 -0.88 118.16 117.77 1qxn n LYS 90 Ca 0.00 -1.44 0.07 0.00 -0.00 0.00 0.00 58.31 56.94 1qxn n LYS 90 Cb 0.00 -0.96 0.35 0.00 -0.00 0.00 0.00 35.03 34.42 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 -0.51 2.13 0.00 0.58 -2.24 -1.26 -4.20 114.28 108.79 1qxn n THR 91 Ca 0.02 -1.18 0.00 0.00 -2.27 0.00 0.00 64.05 60.62 1qxn n THR 91 Cb 0.35 -0.14 0.00 0.00 -2.10 0.00 0.00 70.33 68.45 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 0.76 0.00 0.18 6.98 0.00 -1.26 -4.93 120.51 122.24 1qxn n ALA 92 Ca 0.24 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.73 1qxn n ALA 92 Cb 0.99 0.00 0.34 0.00 0.00 0.00 0.00 19.45 20.77 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 0.27 1.08 -4.28 0.00 0.00 -1.82 -3.48 119.26 111.03 1qxn h ALA 93 Ca 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.54 1qxn h ALA 93 Cb 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1qxn h ALA 93 CO 0.00 0.50 -0.64 0.54 0.00 0.00 0.00 179.25 179.66 1qxn n ARG 94 N -3.69 -2.19 0.00 0.00 5.12 -1.23 -4.87 116.66 109.80 1qxn n ARG 94 Ca -0.01 1.93 0.04 0.00 -1.93 0.00 0.00 57.85 57.89 1qxn n ARG 94 Cb 0.49 -3.64 0.20 0.00 -1.16 0.00 0.00 32.46 28.35 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 0.48 1.44 -0.09 7.54 0.00 -0.06 -2.60 120.51 127.23 1qxn n ALA 95 Ca -0.02 -0.03 0.06 0.00 0.00 0.00 0.00 53.44 53.44 1qxn n ALA 95 Cb 0.04 -1.14 0.40 0.00 0.00 0.00 0.00 19.45 18.74 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 2.33 1.74 -0.02 0.00 0.00 -1.89 0.19 119.26 121.60 1qxn h ALA 96 Ca 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1qxn h ALA 96 Cb 0.14 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1qxn h ALA 96 CO 0.00 0.19 -0.35 -0.07 0.00 0.00 0.00 179.25 179.03 1qxn h LEU 97 N 0.63 0.04 0.04 0.00 -0.00 -1.84 -1.20 115.31 112.98 1qxn h LEU 97 Ca 0.23 -0.01 -0.26 0.00 -0.00 0.00 0.00 57.88 57.84 1qxn h LEU 97 Cb 0.13 -0.01 0.02 0.00 -0.00 0.00 0.00 40.66 40.80 1qxn h LEU 97 CO -0.06 0.39 -1.05 0.00 -0.00 0.00 0.00 178.44 177.72 1qxn h ALA 98 N 1.62 0.08 0.04 1.53 0.00 -1.18 -3.36 119.26 117.97 1qxn h ALA 98 Ca 0.00 -0.70 -0.38 0.00 0.00 0.00 0.00 54.91 53.83 1qxn h ALA 98 Cb 0.63 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.44 1qxn h ALA 98 CO 0.05 0.64 -2.31 0.41 0.00 0.00 0.00 179.25 178.03 1qxn n GLY 99 N 1.18 -0.43 0.26 0.00 0.00 -0.76 -4.17 105.19 101.26 1qxn n GLY 99 Ca -0.12 -0.20 0.12 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.06 0.00 -0.01 1.61 2.10 -1.43 -2.60 116.57 116.18 1qxn h LYS 100 Ca -0.54 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.11 1qxn h LYS 100 Cb 1.91 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.24 1qxn h LYS 100 CO -0.06 0.12 -0.02 1.79 -2.00 0.00 0.00 179.45 179.28 1qxn h THR 101 N 0.00 1.46 -0.81 0.07 1.35 -1.75 -3.04 112.91 110.19 1qxn h THR 101 Ca -0.00 -1.38 0.05 0.00 -0.55 0.00 0.00 66.41 64.53 1qxn h THR 101 Cb 0.33 2.37 -0.05 0.00 -1.73 0.00 0.00 68.15 69.06 1qxn h THR 101 CO 0.02 0.36 0.50 -0.07 -0.25 0.00 0.00 175.52 176.08 1qxn h LEU 102 N -0.54 0.81 -1.32 3.87 3.38 -1.63 -0.41 115.31 119.46 1qxn h LEU 102 Ca 0.00 0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.92 1qxn h LEU 102 Cb 0.60 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.18 1qxn h LEU 102 CO 0.00 0.54 -0.29 0.08 0.09 0.00 0.00 178.44 178.86 1qxn h ARG 103 N 0.95 0.00 0.00 1.13 0.11 -1.62 0.88 114.38 115.83 1qxn h ARG 103 Ca 0.34 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.42 1qxn h ARG 103 Cb 0.10 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.18 1qxn h ARG 103 CO -0.15 0.29 0.00 0.39 0.10 0.00 0.00 179.97 180.60 1qxn n GLU 104 N -3.71 0.13 -0.10 0.08 1.02 -0.22 -3.34 120.64 114.51 1qxn n GLU 104 Ca -0.01 0.07 -0.15 0.00 -0.02 0.00 0.00 57.16 57.05 1qxn n GLU 104 Cb 0.39 -1.50 -0.09 0.00 -0.02 0.00 0.00 31.44 30.23 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 -1.42 0.00 0.00 -0.32 4.01 -0.53 -5.06 117.16 113.85 1qxn n TYR 105 Ca 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.82 1qxn n TYR 105 Cb 0.25 -0.74 0.00 0.00 -0.31 0.00 0.00 39.34 38.55 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 2.41 0.44 3.32 2.72 0.00 0.19 -5.12 105.19 109.15 1qxn n GLY 106 Ca -0.35 0.08 -0.20 0.00 0.00 0.00 0.00 46.02 45.55 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 1.70 0.00 1.61 0.40 -1.21 -4.47 117.98 116.00 1qxn s PHE 107 Ca 0.00 -0.52 0.00 0.00 -0.60 0.00 0.00 56.93 55.81 1qxn s PHE 107 Cb 0.00 -0.83 0.00 0.00 0.51 0.00 0.00 43.02 42.70 1qxn s PHE 107 CO 0.00 0.30 0.48 1.17 0.70 0.00 0.00 175.22 177.87 1qxn n LYS 108 N 0.11 0.00 -3.70 0.44 0.00 -1.01 -4.85 118.16 109.15 1qxn n LYS 108 Ca -0.12 0.44 -0.26 0.00 0.00 0.00 0.00 58.31 58.37 1qxn n LYS 108 Cb 0.58 -1.19 -0.17 0.00 0.00 0.00 0.00 35.03 34.25 1qxn n LYS 108 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.40 178.39 1qxn s THR 109 N -1.83 0.30 -0.10 3.15 2.01 -1.26 -5.03 115.64 112.89 1qxn s THR 109 Ca 0.00 -0.30 0.03 0.00 0.31 0.00 0.00 61.69 61.73 1qxn s THR 109 Cb 0.00 -0.79 0.01 0.00 0.01 0.00 0.00 72.50 71.72 1qxn s THR 109 CO 0.00 -0.14 -0.20 -0.51 -0.69 0.00 0.00 174.62 173.08 1qxn s ILE 110 N 1.97 1.75 0.12 1.82 2.07 -1.26 -0.60 121.20 127.07 1qxn s ILE 110 Ca 0.01 -0.83 0.10 0.00 -1.41 0.00 0.00 60.65 58.52 1qxn s ILE 110 Cb -0.16 -1.54 -0.04 0.00 0.13 0.00 0.00 42.46 40.85 1qxn s ILE 110 CO -0.08 0.49 -0.21 -0.31 -1.91 0.00 0.00 174.94 172.92 1qxn s TYR 111 N 0.55 2.46 0.05 3.50 1.51 -0.19 -3.55 117.35 121.68 1qxn s TYR 111 Ca -0.15 -0.30 0.09 0.00 -1.01 0.00 0.00 57.07 55.69 1qxn s TYR 111 Cb -0.17 -1.32 -0.03 0.00 -0.11 0.00 0.00 41.96 40.33 1qxn s TYR 111 CO 0.05 0.37 -0.23 1.21 -1.11 0.00 0.00 175.55 175.83 1qxn s ASN 112 N -2.09 3.40 0.11 2.29 3.84 0.65 -0.11 114.94 123.02 1qxn s ASN 112 Ca 0.17 -0.54 -0.28 0.00 0.21 0.00 0.00 52.86 52.42 1qxn s ASN 112 Cb -0.10 -0.40 -0.06 0.00 -0.55 0.00 0.00 41.25 40.13 1qxn s ASN 112 CO 0.09 0.26 0.89 -0.94 -2.79 0.00 0.00 177.10 174.61 1qxn s SER 113 N -1.33 7.43 0.08 -4.21 1.04 -0.48 -0.08 113.70 116.15 1qxn s SER 113 Ca 0.13 1.71 -0.24 0.00 0.48 0.00 0.00 55.95 58.03 1qxn s SER 113 Cb -0.10 -2.55 -0.06 0.00 0.10 0.00 0.00 66.02 63.40 1qxn s SER 113 CO 0.03 0.00 0.73 -0.70 0.98 0.00 0.00 173.24 174.28 1qxn s GLU 114 N -0.23 4.47 4.25 4.02 -6.30 -0.43 -4.62 118.70 119.86 1qxn s GLU 114 Ca 0.43 1.02 0.00 0.00 -2.50 0.00 0.00 54.97 53.92 1qxn s GLU 114 Cb -0.23 -3.32 0.00 0.00 0.00 0.00 0.00 34.13 30.58 1qxn s GLU 114 CO 0.28 0.41 0.00 0.41 0.02 0.00 0.00 175.26 176.38 1qxn n GLY 115 N 2.10 0.89 0.00 -1.50 0.00 -1.26 -4.31 105.19 101.10 1qxn n GLY 115 Ca -0.05 -0.88 0.00 0.00 0.00 0.00 0.00 46.02 45.10 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 0.85 0.32 -0.02 0.00 -1.26 -4.16 105.19 100.92 1qxn n GLY 116 Ca 0.00 -0.60 0.07 0.00 0.00 0.00 0.00 46.02 45.49 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 0.47 -0.48 1.61 4.05 -1.94 -0.57 114.93 118.07 1qxn h MET 117 Ca 0.00 -0.03 0.02 0.00 -0.28 0.00 0.00 59.70 59.41 1qxn h MET 117 Cb 0.00 -0.11 -0.03 0.00 -0.80 0.00 0.00 31.60 30.67 1qxn h MET 117 CO 0.00 0.31 0.32 0.38 0.23 0.00 0.00 176.91 178.15 1qxn h ASP 118 N 0.49 0.49 0.52 1.39 2.03 -2.00 -1.60 116.42 117.74 1qxn h ASP 118 Ca 0.19 -0.01 -0.17 0.00 -0.73 0.00 0.00 57.03 56.31 1qxn h ASP 118 Cb 0.14 -0.12 -0.01 0.00 -0.83 0.00 0.00 39.33 38.51 1qxn h ASP 118 CO -0.05 0.35 -0.73 0.11 -1.03 0.00 0.00 179.24 177.89 1qxn h LYS 119 N 0.58 0.17 0.38 4.15 6.56 -1.48 -0.90 116.57 126.03 1qxn h LYS 119 Ca 0.19 -0.15 -0.02 0.00 -1.06 0.00 0.00 60.65 59.62 1qxn h LYS 119 Cb 0.05 0.03 0.00 0.00 -0.57 0.00 0.00 32.23 31.75 1qxn h LYS 119 CO -0.05 0.82 -0.18 2.35 -2.06 0.00 0.00 179.45 180.33 1qxn h TRP 120 N 0.11 -0.48 -0.59 -1.35 2.91 -1.12 0.84 115.95 116.28 1qxn h TRP 120 Ca -0.02 -0.01 -0.04 0.00 1.13 0.00 0.00 58.89 59.95 1qxn h TRP 120 Cb 1.28 0.16 -0.03 0.00 -0.51 0.00 0.00 29.16 30.07 1qxn h TRP 120 CO 0.02 -0.23 0.20 -0.07 -1.03 0.00 0.00 178.44 177.33 1qxn h LEU 121 N -0.64 0.84 -0.79 0.65 3.38 -1.51 -1.38 115.31 115.86 1qxn h LEU 121 Ca -0.05 -0.20 -0.02 0.00 0.09 0.00 0.00 57.88 57.70 1qxn h LEU 121 Cb 0.46 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.96 1qxn h LEU 121 CO 0.09 0.81 0.40 -0.08 0.09 0.00 0.00 178.44 179.75 1qxn h GLU 122 N 0.82 1.13 0.00 1.13 4.81 -1.04 -1.70 114.58 119.72 1qxn h GLU 122 Ca 0.19 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1qxn h GLU 122 Cb 0.26 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.43 1qxn h GLU 122 CO -0.01 0.86 0.00 -1.91 -0.73 0.00 0.00 179.01 177.22 1qxn n GLU 123 N -4.38 0.82 -2.19 1.92 4.07 0.28 -4.86 120.64 116.30 1qxn n GLU 123 Ca 0.07 0.00 -0.11 0.00 -0.06 0.00 0.00 57.16 57.06 1qxn n GLU 123 Cb 0.12 -1.50 -0.01 0.00 -0.06 0.00 0.00 31.44 29.99 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 0.81 -0.06 3.84 8.31 0.00 -0.64 -5.00 105.19 112.44 1qxn n GLY 124 Ca 0.20 -0.41 -0.31 0.00 0.00 0.00 0.00 46.02 45.50 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 -3.27 3.29 -0.20 0.99 1.43 -0.54 -4.93 118.68 115.46 1qxn s LEU 125 Ca 0.00 1.57 -0.33 0.00 -1.03 0.00 0.00 54.13 54.34 1qxn s LEU 125 Cb 0.00 -4.49 -0.10 0.00 0.03 0.00 0.00 46.19 41.63 1qxn s LEU 125 CO 0.00 -1.07 2.07 -0.81 0.23 0.00 0.00 176.35 176.76 1qxn n PRO 126 N -2.61 1.81 -4.10 1.29 -0.04 -1.26 -4.73 135.00 125.36 1qxn n PRO 126 Ca 0.07 0.58 -0.12 0.00 -0.04 0.00 0.00 63.50 63.99 1qxn n PRO 126 Cb 0.54 -2.76 -0.11 0.00 -0.04 0.00 0.00 33.50 31.12 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 6.20 0.96 -0.50 3.54 1.04 -1.26 -0.02 113.70 123.66 1qxn s SER 127 Ca 1.00 -0.68 -0.13 0.00 0.48 0.00 0.00 55.95 56.61 1qxn s SER 127 Cb -0.64 0.05 0.12 0.00 0.10 0.00 0.00 66.02 65.65 1qxn s SER 127 CO 0.46 -0.28 0.42 -0.76 0.98 0.00 0.00 173.24 174.07 1qxn s LEU 128 N -2.01 5.92 0.02 2.42 1.43 0.24 -4.66 118.68 122.04 1qxn s LEU 128 Ca -0.03 -1.80 0.03 0.00 -1.03 0.00 0.00 54.13 51.29 1qxn s LEU 128 Cb -0.06 -2.12 -0.01 0.00 0.03 0.00 0.00 46.19 44.03 1qxn s LEU 128 CO -0.01 -0.77 -0.09 1.51 0.23 0.00 0.00 176.35 177.21 1qxn s ASP 129 N 3.12 1.10 -0.35 2.29 -4.77 -1.26 -2.23 116.67 114.57 1qxn s ASP 129 Ca 0.04 -0.30 -0.18 0.00 -3.30 0.00 0.00 52.55 48.80 1qxn s ASP 129 Cb -0.28 -0.08 -0.00 0.00 -1.09 0.00 0.00 42.92 41.47 1qxn s ASP 129 CO 0.02 0.02 0.53 -0.13 0.70 0.00 0.00 175.17 176.31 1qxn s ARG 130 N -0.70 3.61 -0.57 2.11 0.52 -1.26 -5.00 118.95 117.66 1qxn s ARG 130 Ca 0.00 -0.15 -0.26 0.00 -0.52 0.00 0.00 55.73 54.80 1qxn s ARG 130 Cb -0.06 -3.81 -0.04 0.00 0.52 0.00 0.00 34.95 31.56 1qxn s ARG 130 CO 0.00 -0.66 2.06 -1.12 0.02 0.00 0.00 175.30 175.60 1qxn s SER 131 N 1.77 4.97 -1.47 0.23 0.01 -1.26 -4.86 113.70 113.09 1qxn s SER 131 Ca 0.19 0.60 -0.13 0.00 1.31 0.00 0.00 55.95 57.93 1qxn s SER 131 Cb -0.15 -2.52 -0.01 0.00 0.21 0.00 0.00 66.02 63.55 1qxn s SER 131 CO 0.14 -2.56 2.43 1.41 0.41 0.00 0.00 173.24 175.07 1qxn n HIS 132 N 13.89 3.11 1.63 2.43 -0.00 -1.26 -4.61 115.22 130.41 1qxn n HIS 132 Ca 0.26 -2.95 0.14 0.00 -0.00 0.00 0.00 57.72 55.17 1qxn n HIS 132 Cb 0.53 -2.49 0.62 0.00 -0.00 0.00 0.00 29.99 28.65 1qxn n HIS 132 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1qxn n HIS 133 N 5.38 0.03 -1.54 4.41 -0.00 -1.26 -4.04 115.22 118.19 1qxn n HIS 133 Ca 0.60 -0.02 -0.31 0.00 0.46 0.00 0.00 57.72 58.45 1qxn n HIS 133 Cb 0.34 0.00 0.01 0.00 -0.12 0.00 0.00 29.99 30.22 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 -0.20 2.30 -2.12 1.57 -0.00 -1.26 -4.49 115.22 111.01 1qxn n HIS 134 Ca 0.19 -2.23 -0.24 0.00 -0.00 0.00 0.00 57.72 55.44 1qxn n HIS 134 Cb 0.26 -1.27 0.02 0.00 -0.00 0.00 0.00 29.99 28.99 1qxn n HIS 134 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1qxn n HIS 135 N 0.07 2.84 0.19 1.57 8.25 -1.26 -4.71 115.22 122.18 1qxn n HIS 135 Ca 0.50 -2.39 0.06 0.00 -0.26 0.00 0.00 57.72 55.64 1qxn n HIS 135 Cb 0.46 -0.29 0.37 0.00 1.12 0.00 0.00 29.99 31.64 1qxn n HIS 135 CO 0.00 0.00 0.00 1.12 0.64 0.00 0.00 176.34 178.10 1qxn h HIS 136 N 2.26 0.00 0.00 4.41 2.07 -1.94 -3.55 115.15 118.41 1qxn h HIS 136 Ca 0.35 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.87 1qxn h HIS 136 Cb 1.42 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.40 1qxn h HIS 136 CO 0.84 0.35 0.00 1.58 -3.07 0.00 0.00 177.93 177.63