#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 5.27 -1.57 0.00 9.92 -1.26 -4.64 116.55 124.28 1qxn n ASP 2 Ca 0.00 -2.78 0.06 0.00 -0.53 0.00 0.00 54.79 51.54 1qxn n ASP 2 Cb 0.00 -1.62 0.32 0.00 -0.64 0.00 0.00 41.12 39.18 1qxn n ASP 2 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56 1qxn n MET 3 N 5.30 3.96 0.11 -1.24 2.81 -1.26 -4.44 117.12 122.37 1qxn n MET 3 Ca 0.59 -2.48 -0.13 0.00 -1.81 0.00 0.00 57.70 53.86 1qxn n MET 3 Cb 0.34 -2.05 -0.08 0.00 -0.71 0.00 0.00 33.22 30.72 1qxn n MET 3 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 1qxn h GLY 4 N 4.28 -0.27 1.71 3.03 0.00 -2.00 -1.45 103.07 108.37 1qxn h GLY 4 Ca 0.00 0.10 0.01 0.00 0.00 0.00 0.00 47.33 47.44 1qxn h GLY 4 CO 0.36 -0.10 0.18 1.05 0.00 0.00 0.00 176.54 178.03 1qxn h GLU 5 N -0.44 0.32 0.52 4.80 4.11 -2.00 -1.38 114.58 120.52 1qxn h GLU 5 Ca -0.03 -0.02 -0.03 0.00 0.07 0.00 0.00 59.36 59.36 1qxn h GLU 5 Cb 0.33 -0.07 0.01 0.00 0.50 0.00 0.00 28.75 29.52 1qxn h GLU 5 CO 0.04 0.21 -0.25 0.87 0.07 0.00 0.00 179.01 179.96 1qxn h LYS 6 N 0.33 -0.67 0.00 1.06 1.79 -1.69 -3.33 116.57 114.06 1qxn h LYS 6 Ca 0.10 0.05 -0.07 0.00 -2.18 0.00 0.00 60.65 58.55 1qxn h LYS 6 Cb 0.00 0.15 -0.01 0.00 -1.58 0.00 0.00 32.23 30.80 1qxn h LYS 6 CO -0.02 -0.37 -0.66 0.27 -1.08 0.00 0.00 179.45 177.59 1qxn h PHE 7 N -1.02 0.00 -0.87 -1.35 -5.15 -1.25 -3.34 116.94 103.96 1qxn h PHE 7 Ca -0.07 0.00 0.11 0.00 -0.20 0.00 0.00 57.97 57.81 1qxn h PHE 7 Cb 0.62 0.00 -0.08 0.00 0.22 0.00 0.00 35.95 36.70 1qxn h PHE 7 CO 0.01 0.27 0.50 0.22 -2.00 0.00 0.00 178.31 177.30 1qxn h ASP 8 N 0.00 0.69 -0.00 -0.68 1.82 -1.36 0.19 116.42 117.07 1qxn h ASP 8 Ca -0.03 0.06 -0.20 0.00 -0.39 0.00 0.00 57.03 56.47 1qxn h ASP 8 Cb 1.24 -0.07 0.00 0.00 0.68 0.00 0.00 39.33 41.18 1qxn h ASP 8 CO 0.03 0.36 -0.70 0.00 -1.61 0.00 0.00 179.24 177.32 1qxn h ALA 9 N 1.50 0.49 -0.38 -0.78 0.00 -1.70 -3.18 119.26 115.21 1qxn h ALA 9 Ca 0.44 -0.58 -0.08 0.00 0.00 0.00 0.00 54.91 54.69 1qxn h ALA 9 Cb 0.47 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1qxn h ALA 9 CO -0.28 0.71 -0.07 1.15 0.00 0.00 0.00 179.25 180.75 1qxn h THR 10 N 0.45 1.27 -0.85 0.00 2.02 -1.33 -2.22 112.91 112.25 1qxn h THR 10 Ca -0.03 -1.14 0.04 0.00 0.77 0.00 0.00 66.41 66.05 1qxn h THR 10 Cb 1.29 1.23 -0.05 0.00 -1.74 0.00 0.00 68.15 68.88 1qxn h THR 10 CO 0.14 0.38 0.54 0.15 0.37 0.00 0.00 175.52 177.10 1qxn h PHE 11 N 0.53 1.02 0.00 3.16 3.04 -0.74 0.21 116.94 124.15 1qxn h PHE 11 Ca 0.10 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 62.04 1qxn h PHE 11 Cb 0.58 -0.33 -0.00 0.00 2.56 0.00 0.00 35.95 38.75 1qxn h PHE 11 CO 0.05 0.56 -0.16 -0.22 -2.02 0.00 0.00 178.31 176.52 1qxn h LYS 12 N 1.04 0.00 0.00 1.11 1.63 -1.51 -1.04 116.57 117.80 1qxn h LYS 12 Ca 0.35 0.00 -0.10 0.00 -0.85 0.00 0.00 60.65 60.05 1qxn h LYS 12 Cb 0.06 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 31.70 1qxn h LYS 12 CO -0.13 0.16 -0.39 0.00 -3.45 0.00 0.00 179.45 175.64 1qxn h ALA 13 N 1.84 0.04 0.09 5.00 0.00 -0.08 -3.05 119.26 123.10 1qxn h ALA 13 Ca -0.00 -0.51 -0.00 0.00 0.00 0.00 0.00 54.91 54.39 1qxn h ALA 13 Cb 0.37 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1qxn h ALA 13 CO 0.02 0.19 -0.04 1.96 0.00 0.00 0.00 179.25 181.38 1qxn h GLN 14 N -0.36 -0.12 -0.52 0.00 4.20 -0.57 -3.05 115.11 114.69 1qxn h GLN 14 Ca -0.05 0.01 0.04 0.00 0.06 0.00 0.00 58.65 58.71 1qxn h GLN 14 Cb 1.13 0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.91 1qxn h GLN 14 CO 0.08 0.35 0.35 0.28 -0.67 0.00 0.00 178.83 179.22 1qxn h VAL 15 N -0.65 1.03 -0.53 -0.54 2.07 -1.36 -0.77 116.25 115.49 1qxn h VAL 15 Ca -0.01 -0.19 -0.02 0.00 0.82 0.00 0.00 66.70 67.30 1qxn h VAL 15 Cb 0.52 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 30.70 1qxn h VAL 15 CO 0.02 0.10 0.23 0.50 0.02 0.00 0.00 177.57 178.44 1qxn h LYS 16 N 0.55 0.76 0.00 1.57 1.63 -1.54 -1.93 116.57 117.61 1qxn h LYS 16 Ca 0.22 -0.10 -0.03 0.00 -0.85 0.00 0.00 60.65 59.88 1qxn h LYS 16 Cb 0.18 -0.14 -0.00 0.00 -0.60 0.00 0.00 32.23 31.66 1qxn h LYS 16 CO -0.06 0.61 -0.14 0.00 -3.45 0.00 0.00 179.45 176.42 1qxn h ALA 17 N 1.50 1.37 -0.09 5.00 0.00 -1.02 -1.09 119.26 124.93 1qxn h ALA 17 Ca 0.18 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 54.87 1qxn h ALA 17 Cb 0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1qxn h ALA 17 CO -0.02 0.17 -0.41 0.00 0.00 0.00 0.00 179.25 178.99 1qxn h ALA 18 N 1.86 1.15 0.00 0.00 0.00 -1.28 -1.34 119.26 119.65 1qxn h ALA 18 Ca -0.00 -0.40 -0.02 0.00 0.00 0.00 0.00 54.91 54.49 1qxn h ALA 18 Cb 0.34 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1qxn h ALA 18 CO 0.02 0.58 -0.08 0.87 0.00 0.00 0.00 179.25 180.63 1qxn h LYS 19 N 0.16 0.00 0.00 0.00 1.57 -1.21 -3.10 116.57 113.99 1qxn h LYS 19 Ca 0.01 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.76 1qxn h LYS 19 Cb 0.80 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.10 1qxn h LYS 19 CO 0.06 0.08 -0.14 0.00 -0.57 0.00 0.00 179.45 178.89 1qxn h ALA 20 N 1.92 0.91 0.00 3.86 0.00 -0.56 -3.25 119.26 122.14 1qxn h ALA 20 Ca -0.00 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1qxn h ALA 20 Cb 0.86 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1qxn h ALA 20 CO 0.01 0.18 0.00 0.22 0.00 0.00 0.00 179.25 179.66 1qxn h ASP 21 N 0.00 0.00 -4.98 0.00 3.58 -1.37 -3.46 116.42 110.20 1qxn h ASP 21 Ca -0.00 0.00 -0.64 0.00 0.42 0.00 0.00 57.03 56.81 1qxn h ASP 21 Cb 1.07 0.00 -0.12 0.00 1.72 0.00 0.00 39.33 42.00 1qxn h ASP 21 CO 0.02 0.00 -0.47 0.23 -2.88 0.00 0.00 179.24 176.14 1qxn n MET 22 N -2.34 0.76 -2.92 0.28 2.81 -1.23 -5.00 117.12 109.49 1qxn n MET 22 Ca 0.04 -3.62 -0.43 0.00 -1.81 0.00 0.00 57.70 51.88 1qxn n MET 22 Cb 0.35 1.11 -0.05 0.00 -0.71 0.00 0.00 33.22 33.92 1qxn n MET 22 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 1qxn s VAL 23 N -2.85 4.51 -0.66 2.03 1.01 -1.19 -4.86 120.40 118.40 1qxn s VAL 23 Ca 0.03 0.10 -0.27 0.00 0.00 0.00 0.00 61.98 61.85 1qxn s VAL 23 Cb 0.00 -4.48 -0.00 0.00 0.00 0.00 0.00 36.38 31.90 1qxn s VAL 23 CO 0.02 -1.03 1.65 -0.04 0.00 0.00 0.00 175.10 175.70 1qxn s MET 24 N 3.62 2.83 0.00 2.72 -1.94 -1.26 -0.40 119.30 124.88 1qxn s MET 24 Ca 0.27 0.31 0.06 0.00 -1.71 0.00 0.00 55.69 54.62 1qxn s MET 24 Cb -0.14 -4.31 -0.03 0.00 2.01 0.00 0.00 34.83 32.36 1qxn s MET 24 CO 0.18 -2.52 -0.18 -0.51 -0.01 0.00 0.00 175.02 171.97 1qxn s LEU 25 N 7.88 2.54 0.18 -0.03 1.43 0.73 -4.78 118.68 126.63 1qxn s LEU 25 Ca 0.56 -0.36 -0.29 0.00 -1.03 0.00 0.00 54.13 53.01 1qxn s LEU 25 Cb -0.11 -1.49 -0.08 0.00 0.03 0.00 0.00 46.19 44.54 1qxn s LEU 25 CO 0.19 0.30 0.90 -0.94 0.23 0.00 0.00 176.35 177.02 1qxn s SER 26 N -1.05 7.53 0.30 2.29 1.04 -1.26 -2.49 113.70 120.06 1qxn s SER 26 Ca 0.13 1.82 0.13 0.00 0.48 0.00 0.00 55.95 58.50 1qxn s SER 26 Cb -0.10 -2.57 0.69 0.00 0.10 0.00 0.00 66.02 64.13 1qxn s SER 26 CO 0.02 0.11 1.29 -0.81 0.98 0.00 0.00 173.24 174.83 1qxn n PRO 27 N 1.89 0.09 -0.03 4.02 -0.04 -1.26 -0.63 135.00 139.04 1qxn n PRO 27 Ca -0.02 0.55 -0.15 0.00 -0.04 0.00 0.00 63.50 63.84 1qxn n PRO 27 Cb 0.48 -2.05 -0.09 0.00 -0.04 0.00 0.00 33.50 31.80 1qxn n PRO 27 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 1qxn h LYS 28 N 0.00 0.34 0.08 0.54 1.57 -1.94 -0.90 116.57 116.26 1qxn h LYS 28 Ca 0.00 -0.28 -0.25 0.00 -1.87 0.00 0.00 60.65 58.25 1qxn h LYS 28 Cb 0.53 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.89 1qxn h LYS 28 CO 0.00 0.92 -1.14 0.22 -0.57 0.00 0.00 179.45 178.88 1qxn h ASP 29 N -0.16 0.29 -0.81 0.86 3.58 -1.40 -2.45 116.42 116.33 1qxn h ASP 29 Ca -0.02 -0.30 -0.03 0.00 0.42 0.00 0.00 57.03 57.09 1qxn h ASP 29 Cb 0.98 -0.09 -0.04 0.00 1.72 0.00 0.00 39.33 41.90 1qxn h ASP 29 CO 0.07 1.22 0.38 0.00 -2.88 0.00 0.00 179.24 178.03 1qxn h ALA 30 N 0.74 1.14 -0.03 -0.78 0.00 -0.92 -1.90 119.26 117.51 1qxn h ALA 30 Ca -0.09 -0.16 -0.17 0.00 0.00 0.00 0.00 54.91 54.49 1qxn h ALA 30 Cb 1.87 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 19.32 1qxn h ALA 30 CO 0.18 0.65 -0.75 -0.92 0.00 0.00 0.00 179.25 178.41 1qxn h TYR 31 N 1.16 0.28 -0.05 0.00 3.20 -1.20 -2.41 116.97 117.95 1qxn h TYR 31 Ca 0.28 -0.13 0.03 0.00 3.14 0.00 0.00 58.73 62.05 1qxn h TYR 31 Cb 0.13 -0.04 -0.03 0.00 1.54 0.00 0.00 36.73 38.33 1qxn h TYR 31 CO 0.02 0.87 -0.12 -0.22 -1.64 0.00 0.00 178.16 177.07 1qxn h LYS 32 N 0.13 -0.17 0.00 1.82 3.11 -0.85 0.67 116.57 121.28 1qxn h LYS 32 Ca -0.02 0.01 -0.11 0.00 -2.81 0.00 0.00 60.65 57.72 1qxn h LYS 32 Cb 1.32 0.04 -0.02 0.00 -1.00 0.00 0.00 32.23 32.57 1qxn h LYS 32 CO 0.11 -0.11 -0.52 1.37 -2.81 0.00 0.00 179.45 177.49 1qxn h LEU 33 N -0.17 0.00 0.06 5.20 8.10 -1.49 -2.25 115.31 124.75 1qxn h LEU 33 Ca 0.06 0.00 -0.00 0.00 0.11 0.00 0.00 57.88 58.05 1qxn h LEU 33 Cb 0.26 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.48 1qxn h LEU 33 CO -0.16 0.52 -0.03 -0.07 -4.11 0.00 0.00 178.44 174.60 1qxn h LEU 34 N 0.00 -0.06 -0.42 0.17 3.38 -0.83 -0.03 115.31 117.53 1qxn h LEU 34 Ca -0.01 -0.07 -0.13 0.00 0.09 0.00 0.00 57.88 57.77 1qxn h LEU 34 Cb 1.09 0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.84 1qxn h LEU 34 CO 0.07 0.03 -0.61 0.06 0.09 0.00 0.00 178.44 178.08 1qxn h GLN 35 N -0.15 0.00 0.01 1.13 -0.00 -0.90 -3.24 115.11 111.96 1qxn h GLN 35 Ca -0.01 0.00 -0.20 0.00 -0.00 0.00 0.00 58.65 58.45 1qxn h GLN 35 Cb 0.13 0.00 -0.02 0.00 -0.00 0.00 0.00 27.48 27.59 1qxn h GLN 35 CO 0.01 0.61 -0.90 0.93 -0.00 0.00 0.00 178.83 179.49 1qxn h GLU 36 N 0.00 0.13 -4.95 0.06 4.39 -1.25 -3.43 114.58 109.53 1qxn h GLU 36 Ca -0.01 -0.15 -0.67 0.00 0.34 0.00 0.00 59.36 58.87 1qxn h GLU 36 Cb 1.29 0.05 -0.36 0.00 -0.10 0.00 0.00 28.75 29.62 1qxn h GLU 36 CO 0.08 0.94 -0.82 -0.80 -1.16 0.00 0.00 179.01 177.24 1qxn s ASN 37 N -6.88 3.90 0.00 1.42 0.01 -0.04 -4.98 114.94 108.37 1qxn s ASN 37 Ca -0.02 -1.06 0.14 0.00 -0.71 0.00 0.00 52.86 51.21 1qxn s ASN 37 Cb 0.10 -1.53 0.83 0.00 0.41 0.00 0.00 41.25 41.06 1qxn s ASN 37 CO 0.82 -0.11 1.26 -2.65 -1.51 0.00 0.00 177.10 174.91 1qxn n PRO 38 N 4.52 0.43 -0.01 -0.60 -0.02 -1.26 -1.76 135.00 136.30 1qxn n PRO 38 Ca -0.17 0.01 0.08 0.00 -2.02 0.00 0.00 63.50 61.40 1qxn n PRO 38 Cb 0.46 -1.50 -0.12 0.00 -0.02 0.00 0.00 33.50 32.32 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 -1.01 1.25 -4.63 2.55 9.92 -1.26 -4.88 116.55 118.49 1qxn n ASP 39 Ca 0.10 -0.13 -0.43 0.00 -0.53 0.00 0.00 54.79 53.80 1qxn n ASP 39 Cb 0.05 1.62 -0.02 0.00 -0.64 0.00 0.00 41.12 42.13 1qxn n ASP 39 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 1qxn s ILE 40 N -3.01 4.01 -0.08 0.53 1.01 -0.72 -4.41 121.20 118.52 1qxn s ILE 40 Ca -0.04 1.12 -0.01 0.00 0.00 0.00 0.00 60.65 61.72 1qxn s ILE 40 Cb 0.10 -4.06 -0.03 0.00 0.01 0.00 0.00 42.46 38.49 1qxn s ILE 40 CO 0.66 -0.47 -0.01 -0.89 0.00 0.00 0.00 174.94 174.23 1qxn s THR 41 N 4.71 4.19 -0.25 2.92 2.01 -1.01 -4.70 115.64 123.51 1qxn s THR 41 Ca 0.60 -0.30 -0.09 0.00 0.31 0.00 0.00 61.69 62.22 1qxn s THR 41 Cb -0.18 -2.75 -0.04 0.00 0.01 0.00 0.00 72.50 69.54 1qxn s THR 41 CO 0.26 0.60 0.11 -0.22 -0.69 0.00 0.00 174.62 174.68 1qxn s LEU 42 N -0.88 3.66 -0.33 4.42 2.96 -0.29 -1.55 118.68 126.68 1qxn s LEU 42 Ca 0.13 -0.12 -0.10 0.00 -0.22 0.00 0.00 54.13 53.82 1qxn s LEU 42 Cb -0.11 -1.99 0.00 0.00 0.50 0.00 0.00 46.19 44.59 1qxn s LEU 42 CO 0.02 -0.02 0.17 -0.63 -1.32 0.00 0.00 176.35 174.57 1qxn s ILE 43 N 1.55 4.59 -0.10 6.68 1.09 0.20 -1.20 121.20 134.00 1qxn s ILE 43 Ca 0.06 -0.57 -0.05 0.00 -1.10 0.00 0.00 60.65 58.99 1qxn s ILE 43 Cb -0.15 -3.42 -0.04 0.00 -1.06 0.00 0.00 42.46 37.79 1qxn s ILE 43 CO 0.06 -0.04 0.09 -0.62 -0.10 0.00 0.00 174.94 174.33 1qxn s ASP 44 N 1.59 5.98 -0.44 3.58 2.15 -1.03 -0.58 116.67 127.92 1qxn s ASP 44 Ca 0.04 0.35 0.03 0.00 0.43 0.00 0.00 52.55 53.40 1qxn s ASP 44 Cb -0.18 -1.85 0.12 0.00 -0.30 0.00 0.00 42.92 40.71 1qxn s ASP 44 CO 0.06 0.39 0.19 0.68 -0.17 0.00 0.00 175.17 176.32 1qxn s VAL 45 N -0.99 2.15 0.02 1.11 -7.23 -0.25 -2.28 120.40 112.94 1qxn s VAL 45 Ca 0.15 -2.77 -0.05 0.00 -1.81 0.00 0.00 61.98 57.50 1qxn s VAL 45 Cb -0.12 -2.53 -0.01 0.00 0.56 0.00 0.00 36.38 34.28 1qxn s VAL 45 CO 0.04 -0.75 0.08 -0.13 -0.31 0.00 0.00 175.10 174.03 1qxn s ARG 46 N 0.30 0.51 0.30 4.82 1.81 -1.26 -4.71 118.95 120.72 1qxn s ARG 46 Ca 0.15 -0.63 -0.28 0.00 -1.72 0.00 0.00 55.73 53.25 1qxn s ARG 46 Cb -0.23 0.20 -0.09 0.00 -0.45 0.00 0.00 34.95 34.37 1qxn s ARG 46 CO -0.04 -0.12 1.00 -0.51 -0.68 0.00 0.00 175.30 174.95 1qxn s ASP 47 N -1.81 7.34 0.59 0.23 1.11 -1.26 -4.89 116.67 117.98 1qxn s ASP 47 Ca -0.10 2.01 0.30 0.00 0.18 0.00 0.00 52.55 54.94 1qxn s ASP 47 Cb -0.04 -2.60 1.82 0.00 1.07 0.00 0.00 42.92 43.16 1qxn s ASP 47 CO -0.02 -0.07 2.25 1.55 1.18 0.00 0.00 175.17 180.06 1qxn h PRO 48 N 3.56 0.00 0.10 8.23 0.13 -1.99 -0.09 132.00 141.95 1qxn h PRO 48 Ca -0.46 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.38 1qxn h PRO 48 Cb 1.20 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.35 1qxn h PRO 48 CO 0.66 0.00 -1.20 0.22 -0.23 0.00 0.00 178.00 177.45 1qxn h ASP 49 N 0.00 0.75 0.02 1.44 3.58 -1.98 -1.29 116.42 118.95 1qxn h ASP 49 Ca 0.00 -0.69 -0.20 0.00 0.42 0.00 0.00 57.03 56.56 1qxn h ASP 49 Cb 0.02 -0.24 0.00 0.00 1.72 0.00 0.00 39.33 40.83 1qxn h ASP 49 CO -0.00 1.51 -0.70 -0.33 -2.88 0.00 0.00 179.24 176.84 1qxn h GLU 50 N 0.24 0.62 -0.38 0.28 5.08 -1.85 -0.96 114.58 117.61 1qxn h GLU 50 Ca -0.16 -0.47 0.02 0.00 -1.00 0.00 0.00 59.36 57.75 1qxn h GLU 50 Cb 1.87 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 31.19 1qxn h GLU 50 CO 0.22 1.09 0.25 1.25 -1.00 0.00 0.00 179.01 180.83 1qxn h LEU 51 N 0.43 0.38 -0.14 1.33 5.85 -1.04 0.31 115.31 122.44 1qxn h LEU 51 Ca -0.03 -0.01 -0.24 0.00 0.84 0.00 0.00 57.88 58.45 1qxn h LEU 51 Cb 1.30 -0.09 0.01 0.00 0.37 0.00 0.00 40.66 42.25 1qxn h LEU 51 CO 0.13 0.26 -0.94 0.11 -0.34 0.00 0.00 178.44 177.67 1qxn h LYS 52 N 0.44 0.55 0.01 1.25 6.56 -0.89 -2.10 116.57 122.39 1qxn h LYS 52 Ca 0.15 -0.56 -0.01 0.00 -1.06 0.00 0.00 60.65 59.16 1qxn h LYS 52 Cb 0.06 0.15 0.00 0.00 -0.57 0.00 0.00 32.23 31.87 1qxn h LYS 52 CO -0.03 1.19 -0.05 0.00 -2.06 0.00 0.00 179.45 178.50 1qxn h ALA 53 N 0.62 -0.00 0.00 3.86 0.00 0.15 -3.41 119.26 120.48 1qxn h ALA 53 Ca -0.09 -0.47 -0.38 0.00 0.00 0.00 0.00 54.91 53.97 1qxn h ALA 53 Cb 1.57 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 19.30 1qxn h ALA 53 CO 0.17 -0.01 -2.43 -1.33 0.00 0.00 0.00 179.25 175.65 1qxn n MET 54 N -4.62 0.67 0.00 0.00 2.81 0.98 -5.09 117.12 111.88 1qxn n MET 54 Ca -0.10 0.08 0.00 0.00 -1.81 0.00 0.00 57.70 55.87 1qxn n MET 54 Cb 0.47 -1.52 0.00 0.00 -0.71 0.00 0.00 33.22 31.46 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 2.05 1.21 3.04 3.03 0.00 -0.79 -4.95 105.19 108.78 1qxn n GLY 55 Ca -0.40 -2.18 -0.08 0.00 0.00 0.00 0.00 46.02 43.35 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 -1.15 0.45 0.08 1.61 -2.85 -1.18 -4.45 119.74 112.25 1qxn s LYS 56 Ca 0.00 -0.83 -0.31 0.00 -1.00 0.00 0.00 55.97 53.83 1qxn s LYS 56 Cb 0.00 0.16 -0.09 0.00 -2.06 0.00 0.00 37.83 35.84 1qxn s LYS 56 CO 0.00 -0.08 1.84 -1.25 0.10 0.00 0.00 175.35 175.95 1qxn s PRO 57 N -2.45 4.15 -0.86 1.78 0.04 -1.26 0.11 135.00 136.51 1qxn s PRO 57 Ca -0.07 2.54 -0.21 0.00 0.04 0.00 0.00 61.00 63.30 1qxn s PRO 57 Cb -0.03 -3.79 0.09 0.00 0.04 0.00 0.00 34.50 30.81 1qxn s PRO 57 CO -0.04 -0.86 1.16 0.34 0.04 0.00 0.00 177.00 177.63 1qxn s ASP 58 N 3.24 6.44 0.09 6.66 2.15 0.99 -4.71 116.67 131.53 1qxn s ASP 58 Ca 0.82 -1.51 0.06 0.00 0.43 0.00 0.00 52.55 52.34 1qxn s ASP 58 Cb -0.43 -2.45 -0.03 0.00 -0.30 0.00 0.00 42.92 39.70 1qxn s ASP 58 CO 0.37 -1.32 -0.15 0.68 -0.17 0.00 0.00 175.17 174.59 1qxn s VAL 59 N 3.75 1.23 0.32 1.11 -7.23 -1.26 -4.70 120.40 113.62 1qxn s VAL 59 Ca 0.32 -1.45 0.05 0.00 -1.81 0.00 0.00 61.98 59.09 1qxn s VAL 59 Cb -0.08 -1.25 0.11 0.00 0.56 0.00 0.00 36.38 35.72 1qxn s VAL 59 CO -0.02 -0.27 1.80 0.07 -0.31 0.00 0.00 175.10 176.37 1qxn h LYS 60 N 4.04 0.43 -2.29 4.82 2.10 -1.93 -3.26 116.57 120.46 1qxn h LYS 60 Ca -0.41 -0.13 -0.63 0.00 -2.00 0.00 0.00 60.65 57.48 1qxn h LYS 60 Cb 1.19 -0.04 -0.40 0.00 -0.90 0.00 0.00 32.23 32.08 1qxn h LYS 60 CO 0.43 0.59 -0.38 -1.71 -2.00 0.00 0.00 179.45 176.38 1qxn n ASN 61 N -4.19 4.42 -4.42 7.07 5.15 -1.26 -5.03 115.26 117.00 1qxn n ASN 61 Ca 0.00 -3.52 -0.35 0.00 -0.60 0.00 0.00 54.58 50.10 1qxn n ASN 61 Cb 0.34 -0.73 -0.13 0.00 -0.53 0.00 0.00 39.78 38.73 1qxn n ASN 61 CO 0.00 0.00 0.00 -0.47 1.40 0.00 0.00 177.26 178.19 1qxn s TYR 62 N -2.88 3.04 -0.25 1.20 5.04 -1.23 -1.14 117.35 121.13 1qxn s TYR 62 Ca 0.41 -0.53 0.02 0.00 -2.44 0.00 0.00 57.07 54.54 1qxn s TYR 62 Cb 0.18 -2.13 0.06 0.00 0.35 0.00 0.00 41.96 40.42 1qxn s TYR 62 CO -0.04 -0.33 -0.07 0.15 -1.34 0.00 0.00 175.55 173.92 1qxn s LYS 63 N 1.26 1.89 -0.36 4.97 1.02 -0.34 -4.98 119.74 123.19 1qxn s LYS 63 Ca 0.04 -1.21 -0.19 0.00 0.02 0.00 0.00 55.97 54.64 1qxn s LYS 63 Cb -0.15 -2.75 -0.00 0.00 -0.52 0.00 0.00 37.83 34.41 1qxn s LYS 63 CO 0.01 -0.61 0.54 -1.58 -0.92 0.00 0.00 175.35 172.80 1qxn s HIS 64 N 1.23 3.17 0.44 3.18 5.65 -1.26 -2.46 115.29 125.24 1qxn s HIS 64 Ca -0.06 0.19 0.08 0.00 0.25 0.00 0.00 55.06 55.51 1qxn s HIS 64 Cb -0.19 -2.98 0.01 0.00 -1.18 0.00 0.00 32.58 28.23 1qxn s HIS 64 CO -0.06 -0.58 0.53 1.41 -0.65 0.00 0.00 174.74 175.39 1qxn s MET 65 N 2.47 2.66 0.87 2.88 1.75 -0.96 -4.98 119.30 123.99 1qxn s MET 65 Ca 0.20 -1.41 -0.12 0.00 -1.25 0.00 0.00 55.69 53.11 1qxn s MET 65 Cb -0.15 -2.60 0.12 0.00 2.84 0.00 0.00 34.83 35.03 1qxn s MET 65 CO 0.14 -0.33 1.13 -1.12 -0.65 0.00 0.00 175.02 174.19 1qxn s SER 66 N -4.31 3.83 -0.16 1.11 0.01 -1.26 -4.48 113.70 108.44 1qxn s SER 66 Ca 0.53 1.05 -0.20 0.00 1.31 0.00 0.00 55.95 58.64 1qxn s SER 66 Cb -0.07 -1.67 -0.23 0.00 0.21 0.00 0.00 66.02 64.26 1qxn s SER 66 CO 0.32 -2.36 0.42 0.03 0.41 0.00 0.00 173.24 172.06 1qxn h ARG 67 N -1.36 0.10 0.00 12.44 -0.00 -1.92 -3.26 114.38 120.37 1qxn h ARG 67 Ca -0.49 -0.16 -0.37 0.00 -0.50 0.00 0.00 59.98 58.45 1qxn h ARG 67 Cb 1.31 0.06 -0.07 0.00 0.00 0.00 0.00 29.97 31.28 1qxn h ARG 67 CO 0.61 1.08 -2.39 0.41 0.00 0.00 0.00 179.97 179.68 1qxn n GLY 68 N 1.60 -0.63 1.68 0.04 0.00 -1.26 -4.31 105.19 102.31 1qxn n GLY 68 Ca -0.26 -0.24 -0.13 0.00 0.00 0.00 0.00 46.02 45.39 1qxn n GLY 68 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1qxn n LYS 69 N -3.01 1.72 -0.08 1.61 4.81 -1.26 -4.21 118.16 117.75 1qxn n LYS 69 Ca -0.39 -1.68 -0.15 0.00 -0.87 0.00 0.00 58.31 55.22 1qxn n LYS 69 Cb 1.05 -1.66 -0.05 0.00 0.02 0.00 0.00 35.03 34.39 1qxn n LYS 69 CO 0.00 0.00 0.00 1.37 1.17 0.00 0.00 177.40 179.94 1qxn h LEU 70 N 1.02 0.86 -0.49 3.14 8.10 -1.75 -3.21 115.31 122.98 1qxn h LEU 70 Ca 0.35 -0.53 0.09 0.00 0.11 0.00 0.00 57.88 57.91 1qxn h LEU 70 Cb 2.04 -0.25 -0.10 0.00 -0.44 0.00 0.00 40.66 41.91 1qxn h LEU 70 CO 0.61 1.22 -0.31 1.05 -4.11 0.00 0.00 178.44 176.90 1qxn h GLU 71 N 0.52 -0.19 0.00 0.17 4.11 -1.89 0.96 114.58 118.26 1qxn h GLU 71 Ca 0.02 0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.46 1qxn h GLU 71 Cb 1.06 0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.35 1qxn h GLU 71 CO 0.10 -0.13 0.00 -1.00 0.07 0.00 0.00 179.01 178.06 1qxn h PRO 72 N -0.19 0.00 0.00 1.06 0.13 -1.91 -3.03 132.00 128.05 1qxn h PRO 72 Ca 0.21 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.34 1qxn h PRO 72 Cb 0.53 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.66 1qxn h PRO 72 CO -0.60 0.00 -0.66 -0.07 -0.23 0.00 0.00 178.00 176.44 1qxn h LEU 73 N 0.00 0.00 0.25 1.56 -0.00 -0.98 -3.35 115.31 112.79 1qxn h LEU 73 Ca 0.00 -0.18 -0.00 0.00 -0.00 0.00 0.00 57.88 57.70 1qxn h LEU 73 Cb 0.58 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.23 1qxn h LEU 73 CO 0.00 0.09 -0.19 0.25 -0.00 0.00 0.00 178.44 178.59 1qxn h LEU 74 N 0.00 -0.48 -0.98 1.67 5.85 -0.78 -0.02 115.31 120.57 1qxn h LEU 74 Ca 0.00 0.04 -0.09 0.00 0.84 0.00 0.00 57.88 58.67 1qxn h LEU 74 Cb 0.79 0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.96 1qxn h LEU 74 CO 0.00 -0.29 -0.40 0.00 -0.34 0.00 0.00 178.44 177.40 1qxn h ALA 75 N 0.27 1.04 0.00 1.25 0.00 -1.76 -2.61 119.26 117.45 1qxn h ALA 75 Ca -0.02 -0.37 -0.13 0.00 0.00 0.00 0.00 54.91 54.40 1qxn h ALA 75 Cb 0.39 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1qxn h ALA 75 CO -0.00 0.51 -0.60 0.87 0.00 0.00 0.00 179.25 180.02 1qxn h LYS 76 N 0.00 0.00 0.08 0.00 1.79 -1.60 -3.09 116.57 113.75 1qxn h LYS 76 Ca -0.00 0.00 -0.27 0.00 -2.18 0.00 0.00 60.65 58.19 1qxn h LYS 76 Cb 0.89 0.00 0.02 0.00 -1.58 0.00 0.00 32.23 31.55 1qxn h LYS 76 CO 0.05 0.60 -1.15 0.77 -1.08 0.00 0.00 179.45 178.64 1qxn h SER 77 N 0.00 0.73 -0.26 0.86 0.02 -0.80 -3.49 113.55 110.60 1qxn h SER 77 Ca -0.01 -0.65 0.00 0.00 -0.84 0.00 0.00 61.79 60.29 1qxn h SER 77 Cb 1.14 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 63.45 1qxn h SER 77 CO 0.08 1.46 0.00 0.61 -1.14 0.00 0.00 176.83 177.84 1qxn n GLY 78 N 1.25 0.46 3.33 -3.77 0.00 -1.00 -5.12 105.19 100.34 1qxn n GLY 78 Ca -0.11 -0.61 -0.27 0.00 0.00 0.00 0.00 46.02 45.03 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 -0.08 2.27 -0.02 0.99 1.43 -1.25 -5.07 118.68 116.95 1qxn s LEU 79 Ca 0.00 -0.68 0.05 0.00 -1.03 0.00 0.00 54.13 52.47 1qxn s LEU 79 Cb 0.00 -1.08 -0.01 0.00 0.03 0.00 0.00 46.19 45.13 1qxn s LEU 79 CO 0.00 0.15 -0.15 -0.62 0.23 0.00 0.00 176.35 175.95 1qxn s ASP 80 N -1.79 1.83 0.00 2.29 2.15 -1.26 -4.98 116.67 114.90 1qxn s ASP 80 Ca 0.10 -0.28 0.17 0.00 0.43 0.00 0.00 52.55 52.97 1qxn s ASP 80 Cb -0.10 -0.27 0.98 0.00 -0.30 0.00 0.00 42.92 43.23 1qxn s ASP 80 CO 0.04 0.18 1.42 -0.81 -0.17 0.00 0.00 175.17 175.83 1qxn n PRO 81 N 2.82 0.48 -0.35 4.34 -0.04 -1.26 -1.70 135.00 139.29 1qxn n PRO 81 Ca -0.15 0.02 0.12 0.00 -0.04 0.00 0.00 63.50 63.45 1qxn n PRO 81 Cb 0.54 -1.50 0.31 0.00 -0.04 0.00 0.00 33.50 32.82 1qxn n PRO 81 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1qxn n GLU 82 N -1.04 2.70 -3.89 0.54 -0.58 -1.26 -2.35 120.64 114.77 1qxn n GLU 82 Ca 0.12 -2.64 -0.35 0.00 -0.42 0.00 0.00 57.16 53.87 1qxn n GLU 82 Cb 0.07 -1.57 -0.10 0.00 -0.57 0.00 0.00 31.44 29.27 1qxn n GLU 82 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 1qxn s LYS 83 N -1.07 3.99 -0.09 3.49 1.02 -0.69 -4.85 119.74 121.54 1qxn s LYS 83 Ca 0.48 -0.33 -0.30 0.00 0.02 0.00 0.00 55.97 55.85 1qxn s LYS 83 Cb 0.26 -3.31 -0.03 0.00 -0.52 0.00 0.00 37.83 34.22 1qxn s LYS 83 CO 0.34 0.19 1.34 -1.25 -0.92 0.00 0.00 175.35 175.06 1qxn s PRO 84 N 0.61 4.26 0.09 -1.68 0.04 -1.26 -4.43 135.00 132.63 1qxn s PRO 84 Ca 0.05 1.81 0.05 0.00 0.04 0.00 0.00 61.00 62.95 1qxn s PRO 84 Cb -0.13 -3.72 -0.03 0.00 0.04 0.00 0.00 34.50 30.66 1qxn s PRO 84 CO 0.01 -0.65 -0.13 0.14 0.04 0.00 0.00 177.00 176.40 1qxn s VAL 85 N 3.12 1.17 0.01 -0.36 -7.23 -0.11 -2.39 120.40 114.61 1qxn s VAL 85 Ca 0.60 -1.52 0.06 0.00 -1.81 0.00 0.00 61.98 59.31 1qxn s VAL 85 Cb -0.26 -1.29 -0.02 0.00 0.56 0.00 0.00 36.38 35.37 1qxn s VAL 85 CO 0.21 -0.35 -0.17 0.54 -0.31 0.00 0.00 175.10 175.02 1qxn s VAL 86 N -1.79 1.37 -0.13 1.32 0.11 -0.59 -0.79 120.40 119.89 1qxn s VAL 86 Ca 0.03 -0.90 -0.05 0.00 -2.93 0.00 0.00 61.98 58.13 1qxn s VAL 86 Cb -0.07 -1.17 -0.04 0.00 -1.53 0.00 0.00 36.38 33.57 1qxn s VAL 86 CO 0.02 0.25 0.05 0.68 -3.33 0.00 0.00 175.10 172.78 1qxn s VAL 87 N -0.60 4.73 0.05 2.04 -7.23 0.07 -0.63 120.40 118.83 1qxn s VAL 87 Ca 0.06 -0.07 0.09 0.00 -1.81 0.00 0.00 61.98 60.24 1qxn s VAL 87 Cb -0.07 -3.06 -0.03 0.00 0.56 0.00 0.00 36.38 33.77 1qxn s VAL 87 CO 0.00 0.55 -0.25 0.12 -0.31 0.00 0.00 175.10 175.21 1qxn s PHE 88 N -0.40 2.35 0.00 2.82 5.36 0.25 -3.37 117.98 125.00 1qxn s PHE 88 Ca 0.09 -0.39 0.00 0.00 -0.96 0.00 0.00 56.93 55.67 1qxn s PHE 88 Cb -0.12 -1.40 0.00 0.00 -0.34 0.00 0.00 43.02 41.16 1qxn s PHE 88 CO 0.02 0.15 0.00 0.00 -1.46 0.00 0.00 175.22 173.93 1qxn n LYS 90 N 0.00 0.00 -0.87 0.00 0.00 -1.26 0.05 118.16 116.09 1qxn n LYS 90 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 58.31 58.24 1qxn n LYS 90 Cb 0.00 0.00 0.21 0.00 0.00 0.00 0.00 35.03 35.24 1qxn n LYS 90 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.40 179.81 1qxn n THR 91 N 0.00 2.69 -4.43 3.15 -1.04 -1.25 -4.05 114.28 109.34 1qxn n THR 91 Ca 0.00 -2.38 -0.20 0.00 -2.04 0.00 0.00 64.05 59.42 1qxn n THR 91 Cb 0.00 -0.35 -0.05 0.00 -1.82 0.00 0.00 70.33 68.11 1qxn n THR 91 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1qxn n ALA 92 N -0.98 0.39 0.29 2.41 0.00 -1.26 -5.03 120.51 116.34 1qxn n ALA 92 Ca 0.38 -1.59 0.13 0.00 0.00 0.00 0.00 53.44 52.36 1qxn n ALA 92 Cb 1.18 1.01 0.84 0.00 0.00 0.00 0.00 19.45 22.48 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 1.41 1.65 -0.68 0.00 0.00 -1.96 -3.08 119.26 116.60 1qxn h ALA 93 Ca -0.26 -0.00 0.15 0.00 0.00 0.00 0.00 54.91 54.79 1qxn h ALA 93 Cb 0.92 -0.00 -0.11 0.00 0.00 0.00 0.00 17.79 18.60 1qxn h ALA 93 CO 0.42 0.00 0.11 -0.09 0.00 0.00 0.00 179.25 179.69 1qxn h ARG 94 N 0.00 0.21 0.04 0.00 2.43 -1.97 0.14 114.38 115.23 1qxn h ARG 94 Ca -0.00 -0.01 -0.24 0.00 -0.81 0.00 0.00 59.98 58.92 1qxn h ARG 94 Cb 0.00 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.51 1qxn h ARG 94 CO 0.00 0.14 -1.03 0.00 -1.51 0.00 0.00 179.97 177.57 1qxn h ALA 95 N 1.58 0.29 -0.02 2.80 0.00 -1.88 -3.26 119.26 118.77 1qxn h ALA 95 Ca 0.37 -0.76 0.01 0.00 0.00 0.00 0.00 54.91 54.53 1qxn h ALA 95 Cb 0.62 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 1qxn h ALA 95 CO -0.51 0.86 0.02 0.00 0.00 0.00 0.00 179.25 179.62 1qxn h ALA 96 N 0.70 1.82 -0.28 0.00 0.00 -0.99 -1.39 119.26 119.12 1qxn h ALA 96 Ca -0.10 -0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.71 1qxn h ALA 96 Cb 1.69 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.47 1qxn h ALA 96 CO 0.17 -0.03 -0.26 -0.07 0.00 0.00 0.00 179.25 179.07 1qxn h LEU 97 N 0.00 0.55 -0.06 0.00 -0.00 -0.85 0.34 115.31 115.29 1qxn h LEU 97 Ca 0.01 -0.19 -0.10 0.00 -0.00 0.00 0.00 57.88 57.60 1qxn h LEU 97 Cb 0.05 -0.15 0.01 0.00 -0.00 0.00 0.00 40.66 40.56 1qxn h LEU 97 CO -0.00 0.80 -0.35 0.00 -0.00 0.00 0.00 178.44 178.88 1qxn h ALA 98 N 1.24 0.12 0.17 1.53 0.00 -1.43 -3.11 119.26 117.79 1qxn h ALA 98 Ca 0.07 -0.46 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 1qxn h ALA 98 Cb 0.70 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.49 1qxn h ALA 98 CO 0.05 0.21 -0.08 0.78 0.00 0.00 0.00 179.25 180.21 1qxn h GLY 99 N -0.15 -0.24 1.44 0.00 0.00 -1.24 -2.75 103.07 100.12 1qxn h GLY 99 Ca -0.03 0.09 -0.03 0.00 0.00 0.00 0.00 47.33 47.36 1qxn h GLY 99 CO 0.07 -0.09 0.20 0.07 0.00 0.00 0.00 176.54 176.79 1qxn h LYS 100 N -0.74 0.72 -0.18 4.80 5.09 -0.48 -0.83 116.57 124.96 1qxn h LYS 100 Ca -0.02 -0.10 -0.15 0.00 0.09 0.00 0.00 60.65 60.46 1qxn h LYS 100 Cb 0.51 -0.13 -0.01 0.00 0.10 0.00 0.00 32.23 32.70 1qxn h LYS 100 CO 0.04 0.60 -0.51 1.15 -2.09 0.00 0.00 179.45 178.63 1qxn h THR 101 N 0.72 1.32 -0.14 0.07 2.02 -1.64 -0.49 112.91 114.77 1qxn h THR 101 Ca 0.17 -1.75 -0.02 0.00 0.77 0.00 0.00 66.41 65.58 1qxn h THR 101 Cb 0.15 1.74 -0.00 0.00 -1.74 0.00 0.00 68.15 68.29 1qxn h THR 101 CO -0.02 0.54 -0.00 -0.07 0.37 0.00 0.00 175.52 176.34 1qxn h LEU 102 N 0.40 0.24 -1.46 2.58 3.38 -1.07 -2.73 115.31 116.65 1qxn h LEU 102 Ca 0.02 -0.32 -0.05 0.00 0.09 0.00 0.00 57.88 57.62 1qxn h LEU 102 Cb 1.03 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.71 1qxn h LEU 102 CO 0.09 0.50 -0.24 0.08 0.09 0.00 0.00 178.44 178.96 1qxn h ARG 103 N -0.03 0.00 0.00 1.13 0.11 -1.15 -0.95 114.38 113.49 1qxn h ARG 103 Ca 0.04 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.12 1qxn h ARG 103 Cb 0.38 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.46 1qxn h ARG 103 CO 0.01 0.24 0.00 0.39 0.10 0.00 0.00 179.97 180.71 1qxn n GLU 104 N -3.70 0.07 -0.00 0.08 1.02 -0.20 -2.02 120.64 115.89 1qxn n GLU 104 Ca -0.01 0.25 0.06 0.00 -0.02 0.00 0.00 57.16 57.43 1qxn n GLU 104 Cb 0.36 -1.50 -0.07 0.00 -0.02 0.00 0.00 31.44 30.20 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 -1.40 0.00 0.00 -0.32 4.01 -0.37 -4.99 117.16 114.09 1qxn n TYR 105 Ca 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.78 1qxn n TYR 105 Cb 0.11 -0.06 0.00 0.00 -0.31 0.00 0.00 39.34 39.09 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 1.39 1.86 3.77 2.72 0.00 -0.86 -5.11 105.19 108.96 1qxn n GLY 106 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.00 2.99 0.00 1.61 0.40 -1.16 -4.80 117.98 115.02 1qxn s PHE 107 Ca 0.00 1.39 0.00 0.00 -0.60 0.00 0.00 56.93 57.72 1qxn s PHE 107 Cb 0.00 -3.71 0.00 0.00 0.51 0.00 0.00 43.02 39.82 1qxn s PHE 107 CO 0.00 -1.98 0.23 1.63 0.70 0.00 0.00 175.22 175.80 1qxn n LYS 108 N 0.72 0.00 -3.87 0.44 5.02 -0.99 -4.74 118.16 114.75 1qxn n LYS 108 Ca 0.00 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 55.94 1qxn n LYS 108 Cb 0.42 -0.70 -0.13 0.00 -0.02 0.00 0.00 35.03 34.59 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 -0.46 3.19 -0.14 -0.18 2.01 -1.26 -5.04 115.64 113.77 1qxn s THR 109 Ca 0.00 -1.33 -0.00 0.00 0.31 0.00 0.00 61.69 60.67 1qxn s THR 109 Cb 0.00 -2.83 -0.01 0.00 0.01 0.00 0.00 72.50 69.67 1qxn s THR 109 CO 0.00 -0.13 -0.14 -0.51 -0.69 0.00 0.00 174.62 173.15 1qxn s ILE 110 N 1.29 2.94 -0.06 1.82 2.07 -1.26 -0.94 121.20 127.07 1qxn s ILE 110 Ca -0.04 -0.69 0.03 0.00 -1.41 0.00 0.00 60.65 58.53 1qxn s ILE 110 Cb -0.20 -2.24 -0.03 0.00 0.13 0.00 0.00 42.46 40.13 1qxn s ILE 110 CO -0.00 0.52 -0.13 -0.31 -1.91 0.00 0.00 174.94 173.11 1qxn s TYR 111 N 0.48 2.75 0.03 3.50 1.51 0.03 -3.17 117.35 122.49 1qxn s TYR 111 Ca -0.10 -0.13 0.07 0.00 -1.01 0.00 0.00 57.07 55.90 1qxn s TYR 111 Cb -0.16 -1.65 -0.03 0.00 -0.11 0.00 0.00 41.96 40.01 1qxn s TYR 111 CO 0.04 0.21 -0.18 -0.80 -1.11 0.00 0.00 175.55 173.71 1qxn s ASN 112 N -0.71 3.81 -0.01 2.29 -0.87 0.46 -0.75 114.94 119.17 1qxn s ASN 112 Ca 0.11 -0.40 -0.29 0.00 -1.57 0.00 0.00 52.86 50.71 1qxn s ASN 112 Cb -0.11 -0.64 -0.03 0.00 -0.02 0.00 0.00 41.25 40.45 1qxn s ASN 112 CO 0.01 0.27 0.94 -0.55 -2.57 0.00 0.00 177.10 175.19 1qxn s SER 113 N -1.34 7.31 -0.14 -1.22 0.15 -1.22 -0.19 113.70 117.06 1qxn s SER 113 Ca 0.14 1.59 0.13 0.00 0.70 0.00 0.00 55.95 58.51 1qxn s SER 113 Cb -0.10 -2.55 0.63 0.00 -1.71 0.00 0.00 66.02 62.29 1qxn s SER 113 CO 0.05 -0.23 1.49 1.21 1.20 0.00 0.00 173.24 176.96 1qxn n GLU 114 N 3.85 3.69 0.00 5.44 0.00 -1.04 -4.34 120.64 128.25 1qxn n GLU 114 Ca 0.05 -2.45 0.00 0.00 0.00 0.00 0.00 57.16 54.76 1qxn n GLU 114 Cb 0.51 -1.95 0.00 0.00 0.00 0.00 0.00 31.44 30.00 1qxn n GLU 114 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1qxn n GLY 115 N 0.76 -0.03 0.00 8.31 0.00 -1.26 -4.92 105.19 108.05 1qxn n GLY 115 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.24 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 2.56 1.09 0.36 -0.02 0.00 -1.26 -3.97 105.19 103.95 1qxn n GLY 116 Ca 0.00 -2.24 0.04 0.00 0.00 0.00 0.00 46.02 43.83 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 0.94 0.00 1.61 4.05 -0.70 0.13 114.93 120.95 1qxn h MET 117 Ca 0.00 -0.06 -0.03 0.00 -0.28 0.00 0.00 59.70 59.33 1qxn h MET 117 Cb 0.00 -0.21 -0.00 0.00 -0.80 0.00 0.00 31.60 30.58 1qxn h MET 117 CO 0.00 0.62 -0.15 0.38 0.23 0.00 0.00 176.91 177.99 1qxn h ASP 118 N 0.97 0.00 0.61 1.39 2.03 -1.85 -1.44 116.42 118.12 1qxn h ASP 118 Ca 0.36 0.00 -0.18 0.00 -0.73 0.00 0.00 57.03 56.48 1qxn h ASP 118 Cb 0.18 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.66 1qxn h ASP 118 CO -0.13 0.15 -0.81 0.11 -1.03 0.00 0.00 179.24 177.53 1qxn h LYS 119 N 0.00 0.14 0.16 4.15 6.56 -1.22 -1.12 116.57 125.23 1qxn h LYS 119 Ca -0.00 -0.14 0.01 0.00 -1.06 0.00 0.00 60.65 59.45 1qxn h LYS 119 Cb 0.29 0.04 -0.02 0.00 -0.57 0.00 0.00 32.23 31.97 1qxn h LYS 119 CO 0.02 0.88 -0.19 2.35 -2.06 0.00 0.00 179.45 180.44 1qxn h TRP 120 N 0.08 -0.50 -0.60 -1.35 2.91 -0.70 0.33 115.95 116.13 1qxn h TRP 120 Ca -0.03 0.01 -0.04 0.00 1.13 0.00 0.00 58.89 59.95 1qxn h TRP 120 Cb 1.41 0.20 -0.03 0.00 -0.51 0.00 0.00 29.16 30.24 1qxn h TRP 120 CO 0.02 -0.28 0.20 -0.07 -1.03 0.00 0.00 178.44 177.27 1qxn h LEU 121 N -0.40 0.82 -0.99 0.65 3.38 -1.54 -2.23 115.31 115.01 1qxn h LEU 121 Ca 0.01 -0.13 0.01 0.00 0.09 0.00 0.00 57.88 57.86 1qxn h LEU 121 Cb 0.39 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 40.88 1qxn h LEU 121 CO -0.07 0.77 0.64 -0.08 0.09 0.00 0.00 178.44 179.78 1qxn h GLU 122 N 0.87 1.31 -0.00 1.13 4.81 -0.20 -1.75 114.58 120.74 1qxn h GLU 122 Ca 0.20 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 59.34 1qxn h GLU 122 Cb 0.23 -0.29 0.00 0.00 0.63 0.00 0.00 28.75 29.32 1qxn h GLU 122 CO -0.01 0.88 -0.03 0.39 -0.73 0.00 0.00 179.01 179.51 1qxn n GLU 123 N -4.38 0.78 -2.44 1.92 -0.58 0.11 -4.89 120.64 111.16 1qxn n GLU 123 Ca 0.11 -0.13 -0.12 0.00 -0.42 0.00 0.00 57.16 56.61 1qxn n GLU 123 Cb 0.02 -1.50 0.01 0.00 -0.57 0.00 0.00 31.44 29.40 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 1.18 -0.05 3.86 0.62 0.00 -0.66 -5.01 105.19 105.13 1qxn n GLY 124 Ca 0.18 -0.34 -0.30 0.00 0.00 0.00 0.00 46.02 45.56 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 -3.62 2.94 -0.18 0.99 1.43 -0.86 -4.95 118.68 114.43 1qxn s LEU 125 Ca 0.08 1.26 -0.31 0.00 -1.03 0.00 0.00 54.13 54.13 1qxn s LEU 125 Cb -0.04 -4.08 -0.08 0.00 0.03 0.00 0.00 46.19 42.02 1qxn s LEU 125 CO 0.10 -1.35 2.13 -0.81 0.23 0.00 0.00 176.35 176.64 1qxn n PRO 126 N -3.03 1.98 -4.38 1.29 -0.04 -1.26 -4.79 135.00 124.77 1qxn n PRO 126 Ca 0.07 0.62 -0.27 0.00 -0.04 0.00 0.00 63.50 63.87 1qxn n PRO 126 Cb 0.56 -2.97 -0.13 0.00 -0.04 0.00 0.00 33.50 30.93 1qxn n PRO 126 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1qxn s SER 127 N 6.86 3.18 -0.53 3.54 0.01 -1.26 -0.00 113.70 125.49 1qxn s SER 127 Ca 0.99 -0.77 -0.16 0.00 1.31 0.00 0.00 55.95 57.32 1qxn s SER 127 Cb -0.50 -0.21 0.11 0.00 0.21 0.00 0.00 66.02 65.63 1qxn s SER 127 CO 0.41 0.14 0.52 -0.76 0.41 0.00 0.00 173.24 173.96 1qxn s LEU 128 N -2.18 5.89 0.05 2.44 1.43 0.30 -4.63 118.68 121.98 1qxn s LEU 128 Ca 0.14 -1.60 0.08 0.00 -1.03 0.00 0.00 54.13 51.73 1qxn s LEU 128 Cb -0.09 -2.23 -0.03 0.00 0.03 0.00 0.00 46.19 43.87 1qxn s LEU 128 CO 0.06 -0.86 -0.23 -0.62 0.23 0.00 0.00 176.35 174.93 1qxn s ASP 129 N 3.35 2.81 -0.50 2.29 2.15 -1.26 -3.13 116.67 122.38 1qxn s ASP 129 Ca 0.05 -0.56 -0.29 0.00 0.43 0.00 0.00 52.55 52.19 1qxn s ASP 129 Cb -0.27 -0.24 -0.10 0.00 -0.30 0.00 0.00 42.92 42.01 1qxn s ASP 129 CO 0.05 0.21 2.39 -1.14 -0.17 0.00 0.00 175.17 176.51 1qxn n ARG 130 N 1.79 1.05 -2.58 4.34 0.63 -1.26 -4.85 116.66 115.77 1qxn n ARG 130 Ca -0.17 0.13 -0.42 0.00 -0.92 0.00 0.00 57.85 56.47 1qxn n ARG 130 Cb 0.53 -2.98 -0.03 0.00 0.45 0.00 0.00 32.46 30.42 1qxn n ARG 130 CO 0.00 0.00 0.00 -1.12 -2.51 0.00 0.00 177.63 174.00 1qxn s SER 131 N 10.38 7.23 -1.17 6.15 0.01 -1.26 -4.96 113.70 130.09 1qxn s SER 131 Ca 1.06 1.81 -0.20 0.00 1.31 0.00 0.00 55.95 59.92 1qxn s SER 131 Cb -0.46 -2.57 0.05 0.00 0.21 0.00 0.00 66.02 63.25 1qxn s SER 131 CO 0.34 -0.36 1.63 -2.28 0.41 0.00 0.00 173.24 172.98 1qxn s HIS 132 N 1.10 2.62 0.27 2.43 2.46 -1.26 -4.86 115.29 118.06 1qxn s HIS 132 Ca 0.55 -1.17 -0.18 0.00 0.47 0.00 0.00 55.06 54.74 1qxn s HIS 132 Cb -0.25 -4.69 0.01 0.00 -0.13 0.00 0.00 32.58 27.52 1qxn s HIS 132 CO 0.28 -1.84 0.63 -1.01 -2.47 0.00 0.00 174.74 170.32 1qxn s HIS 133 N 4.92 0.04 -1.49 3.88 3.76 -1.26 -5.04 115.29 120.10 1qxn s HIS 133 Ca 0.51 -0.46 -0.12 0.00 -0.15 0.00 0.00 55.06 54.84 1qxn s HIS 133 Cb 0.02 0.51 0.02 0.00 1.11 0.00 0.00 32.58 34.23 1qxn s HIS 133 CO 0.00 -1.15 2.42 0.72 -0.85 0.00 0.00 174.74 175.88 1qxn n HIS 134 N -0.43 3.13 -3.77 1.40 -0.00 -1.26 -4.83 115.22 109.45 1qxn n HIS 134 Ca -0.03 -2.99 -0.27 0.00 -0.00 0.00 0.00 57.72 54.42 1qxn n HIS 134 Cb 0.60 -2.46 -0.17 0.00 -0.00 0.00 0.00 29.99 27.96 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 2.50 1.15 0.72 4.41 5.65 -1.26 -5.14 115.29 123.32 1qxn s HIS 135 Ca 0.53 -0.86 -0.07 0.00 0.25 0.00 0.00 55.06 54.91 1qxn s HIS 135 Cb 0.15 -1.07 0.07 0.00 -1.18 0.00 0.00 32.58 30.55 1qxn s HIS 135 CO -0.07 -0.59 1.04 -3.38 -0.65 0.00 0.00 174.74 171.09 1qxn s HIS 136 N 1.81 2.86 -2.83 3.88 0.00 -1.26 -5.03 115.29 114.73 1qxn s HIS 136 Ca -0.00 0.45 0.25 0.00 -3.00 0.00 0.00 55.06 52.76 1qxn s HIS 136 Cb -0.16 -3.24 0.49 0.00 -4.00 0.00 0.00 32.58 25.66 1qxn s HIS 136 CO -0.07 -1.48 1.43 1.58 -1.00 0.00 0.00 174.74 175.19