#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 -0.30 -0.05 0.00 5.75 -1.26 -4.96 116.55 115.73 1qxn n ASP 2 Ca 0.00 -2.81 0.00 0.00 -0.01 0.00 0.00 54.79 51.97 1qxn n ASP 2 Cb 0.00 0.32 0.00 0.00 -1.03 0.00 0.00 41.12 40.41 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 -0.13 0.85 -0.14 0.11 2.81 -1.26 -3.99 117.12 115.37 1qxn n MET 3 Ca 0.07 0.00 0.19 0.00 -1.81 0.00 0.00 57.70 56.15 1qxn n MET 3 Cb 0.79 -1.04 0.58 0.00 -0.71 0.00 0.00 33.22 32.84 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 0.47 1.77 3.03 0.00 -2.01 0.24 103.07 111.62 1qxn h GLY 4 Ca 0.00 -0.11 -0.07 0.00 0.00 0.00 0.00 47.33 47.15 1qxn h GLY 4 CO 0.00 0.02 -0.21 0.83 0.00 0.00 0.00 176.54 177.18 1qxn h GLU 5 N 0.26 0.28 0.40 4.80 5.08 -2.01 -2.38 114.58 121.01 1qxn h GLU 5 Ca 0.37 -0.08 -0.02 0.00 -1.00 0.00 0.00 59.36 58.62 1qxn h GLU 5 Cb 1.07 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.29 1qxn h GLU 5 CO -0.09 0.49 -0.19 0.87 -1.00 0.00 0.00 179.01 179.09 1qxn h LYS 6 N 0.26 -0.52 0.00 2.33 1.79 -0.83 -3.33 116.57 116.27 1qxn h LYS 6 Ca 0.04 0.04 -0.16 0.00 -2.18 0.00 0.00 60.65 58.39 1qxn h LYS 6 Cb 0.52 0.12 -0.02 0.00 -1.58 0.00 0.00 32.23 31.27 1qxn h LYS 6 CO 0.04 -0.24 -0.74 0.27 -1.08 0.00 0.00 179.45 177.69 1qxn h PHE 7 N -1.03 0.00 -0.66 -1.35 -5.15 -1.60 -3.31 116.94 103.84 1qxn h PHE 7 Ca -0.06 0.00 0.10 0.00 -0.20 0.00 0.00 57.97 57.81 1qxn h PHE 7 Cb 0.53 0.00 -0.07 0.00 0.22 0.00 0.00 35.95 36.62 1qxn h PHE 7 CO 0.02 0.74 0.28 0.22 -2.00 0.00 0.00 178.31 177.57 1qxn h ASP 8 N 0.00 0.31 -0.79 -0.68 3.58 -1.56 0.41 116.42 117.70 1qxn h ASP 8 Ca -0.01 0.07 -0.00 0.00 0.42 0.00 0.00 57.03 57.52 1qxn h ASP 8 Cb 1.46 0.03 -0.04 0.00 1.72 0.00 0.00 39.33 42.51 1qxn h ASP 8 CO 0.10 0.18 0.49 0.00 -2.88 0.00 0.00 179.24 177.12 1qxn h ALA 9 N 1.43 1.01 -0.27 -0.78 0.00 -1.66 -1.82 119.26 117.17 1qxn h ALA 9 Ca 0.33 -0.08 -0.07 0.00 0.00 0.00 0.00 54.91 55.09 1qxn h ALA 9 Cb 0.40 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1qxn h ALA 9 CO -0.30 0.46 -0.12 1.15 0.00 0.00 0.00 179.25 180.44 1qxn h THR 10 N 1.08 1.29 -0.52 0.00 2.02 -1.26 -1.26 112.91 114.26 1qxn h THR 10 Ca 0.29 -1.19 0.08 0.00 0.77 0.00 0.00 66.41 66.36 1qxn h THR 10 Cb -0.06 1.50 -0.07 0.00 -1.74 0.00 0.00 68.15 67.78 1qxn h THR 10 CO -0.06 0.38 0.15 0.15 0.37 0.00 0.00 175.52 176.51 1qxn h PHE 11 N 0.29 0.25 0.00 3.16 3.04 0.02 0.13 116.94 123.84 1qxn h PHE 11 Ca 0.06 0.03 -0.06 0.00 3.98 0.00 0.00 57.97 61.98 1qxn h PHE 11 Cb 0.62 -0.03 -0.01 0.00 2.56 0.00 0.00 35.95 39.09 1qxn h PHE 11 CO 0.06 0.04 -0.29 -0.22 -2.02 0.00 0.00 178.31 175.88 1qxn h LYS 12 N 0.30 0.00 -0.33 1.11 1.63 -1.28 -0.12 116.57 117.87 1qxn h LYS 12 Ca 0.26 0.00 -0.14 0.00 -0.85 0.00 0.00 60.65 59.92 1qxn h LYS 12 Cb 0.33 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.95 1qxn h LYS 12 CO -0.30 0.29 -0.34 0.00 -3.45 0.00 0.00 179.45 175.65 1qxn h ALA 13 N 1.71 0.48 -0.01 5.00 0.00 0.39 -0.84 119.26 125.99 1qxn h ALA 13 Ca -0.00 -0.43 -0.00 0.00 0.00 0.00 0.00 54.91 54.47 1qxn h ALA 13 Cb 0.67 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1qxn h ALA 13 CO 0.04 0.54 -0.01 1.96 0.00 0.00 0.00 179.25 181.78 1qxn h GLN 14 N 0.59 0.02 -0.38 0.00 4.20 -0.65 -3.26 115.11 115.63 1qxn h GLN 14 Ca 0.05 -0.01 -0.08 0.00 0.06 0.00 0.00 58.65 58.67 1qxn h GLN 14 Cb 0.92 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.69 1qxn h GLN 14 CO 0.08 0.58 -0.08 0.28 -0.67 0.00 0.00 178.83 179.02 1qxn h VAL 15 N -0.54 1.24 -0.02 -0.54 2.07 -1.05 -2.78 116.25 114.64 1qxn h VAL 15 Ca 0.00 -1.04 -0.04 0.00 0.82 0.00 0.00 66.70 66.44 1qxn h VAL 15 Cb 0.58 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 31.39 1qxn h VAL 15 CO 0.00 0.35 -0.17 0.11 0.02 0.00 0.00 177.57 177.88 1qxn h LYS 16 N 0.59 0.02 0.00 1.57 1.57 -1.24 -1.69 116.57 117.39 1qxn h LYS 16 Ca 0.11 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.85 1qxn h LYS 16 Cb 0.50 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.80 1qxn h LYS 16 CO 0.03 0.19 -0.15 0.00 -0.57 0.00 0.00 179.45 178.95 1qxn h ALA 17 N 1.81 1.38 -0.04 3.86 0.00 -1.53 -1.82 119.26 122.92 1qxn h ALA 17 Ca 0.00 -0.14 -0.17 0.00 0.00 0.00 0.00 54.91 54.61 1qxn h ALA 17 Cb 0.32 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1qxn h ALA 17 CO 0.02 0.19 -0.71 0.00 0.00 0.00 0.00 179.25 178.75 1qxn h ALA 18 N 1.85 0.71 0.00 0.00 0.00 -1.38 -0.07 119.26 120.37 1qxn h ALA 18 Ca -0.00 -0.61 -0.07 0.00 0.00 0.00 0.00 54.91 54.23 1qxn h ALA 18 Cb 0.36 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1qxn h ALA 18 CO 0.02 0.80 -0.32 1.57 0.00 0.00 0.00 179.25 181.32 1qxn h LYS 19 N 0.16 0.00 0.00 0.00 2.10 -1.51 -3.17 116.57 114.15 1qxn h LYS 19 Ca -0.02 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.63 1qxn h LYS 19 Cb 1.27 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.60 1qxn h LYS 19 CO 0.11 0.32 -0.36 0.00 -2.00 0.00 0.00 179.45 177.51 1qxn h ALA 20 N 1.68 0.80 0.00 0.07 0.00 -0.99 -3.33 119.26 117.50 1qxn h ALA 20 Ca -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1qxn h ALA 20 Cb 1.16 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.95 1qxn h ALA 20 CO 0.04 0.00 -0.11 0.22 0.00 0.00 0.00 179.25 179.41 1qxn h ASP 21 N 0.00 0.00 -2.31 0.00 3.58 -0.99 -3.45 116.42 113.25 1qxn h ASP 21 Ca 0.00 0.00 -0.61 0.00 0.42 0.00 0.00 57.03 56.84 1qxn h ASP 21 Cb 0.91 0.00 -0.13 0.00 1.72 0.00 0.00 39.33 41.83 1qxn h ASP 21 CO 0.00 0.11 -0.50 0.00 -2.88 0.00 0.00 179.24 175.97 1qxn s MET 22 N -3.77 2.06 -0.53 0.28 0.23 -1.25 -4.97 119.30 111.36 1qxn s MET 22 Ca -0.00 -2.29 -0.29 0.00 -1.03 0.00 0.00 55.69 52.08 1qxn s MET 22 Cb 0.10 -0.83 0.03 0.00 -1.53 0.00 0.00 34.83 32.60 1qxn s MET 22 CO 0.58 -0.50 1.16 0.08 -2.03 0.00 0.00 175.02 174.31 1qxn s VAL 23 N -3.10 4.12 -0.19 5.16 1.01 -1.09 -4.85 120.40 121.47 1qxn s VAL 23 Ca 0.16 1.06 -0.29 0.00 0.00 0.00 0.00 61.98 62.92 1qxn s VAL 23 Cb 0.01 -4.66 0.00 0.00 0.00 0.00 0.00 36.38 31.73 1qxn s VAL 23 CO 0.11 -1.16 1.02 -0.04 0.00 0.00 0.00 175.10 175.03 1qxn s MET 24 N 4.67 4.31 0.01 2.72 -1.94 -1.26 -0.36 119.30 127.45 1qxn s MET 24 Ca 0.45 1.36 0.02 0.00 -1.71 0.00 0.00 55.69 55.82 1qxn s MET 24 Cb -0.07 -3.61 -0.01 0.00 2.01 0.00 0.00 34.83 33.14 1qxn s MET 24 CO 0.29 -0.53 -0.08 -0.51 -0.01 0.00 0.00 175.02 174.18 1qxn s LEU 25 N 2.84 2.10 0.31 -0.03 1.43 0.10 -4.90 118.68 120.54 1qxn s LEU 25 Ca 0.45 -0.28 -0.28 0.00 -1.03 0.00 0.00 54.13 52.99 1qxn s LEU 25 Cb -0.16 -0.32 -0.09 0.00 0.03 0.00 0.00 46.19 45.65 1qxn s LEU 25 CO 0.10 -0.01 1.07 -0.44 0.23 0.00 0.00 176.35 177.30 1qxn s SER 26 N -0.69 7.13 0.63 2.29 0.01 -1.26 -1.13 113.70 120.69 1qxn s SER 26 Ca -0.01 2.18 0.26 0.00 1.31 0.00 0.00 55.95 59.68 1qxn s SER 26 Cb -0.05 -2.61 1.30 0.00 0.21 0.00 0.00 66.02 64.86 1qxn s SER 26 CO 0.00 -0.23 1.73 1.55 0.41 0.00 0.00 173.24 176.70 1qxn h PRO 27 N 3.42 0.00 -0.03 12.44 0.13 -1.90 0.36 132.00 146.42 1qxn h PRO 27 Ca -0.47 0.00 -0.10 0.00 -0.87 0.00 0.00 66.00 64.56 1qxn h PRO 27 Cb 1.21 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.35 1qxn h PRO 27 CO 0.65 0.00 -0.38 1.57 -0.23 0.00 0.00 178.00 179.61 1qxn h LYS 28 N 0.00 0.32 0.00 0.86 2.10 -1.93 0.13 116.57 118.04 1qxn h LYS 28 Ca 0.14 -0.30 -0.08 0.00 -2.00 0.00 0.00 60.65 58.41 1qxn h LYS 28 Cb 1.29 0.07 -0.01 0.00 -0.90 0.00 0.00 32.23 32.68 1qxn h LYS 28 CO -0.00 0.97 -0.39 0.22 -2.00 0.00 0.00 179.45 178.24 1qxn h ASP 29 N -0.23 0.00 -0.06 7.07 1.82 -0.98 -0.93 116.42 123.12 1qxn h ASP 29 Ca -0.04 0.00 -0.09 0.00 -0.39 0.00 0.00 57.03 56.51 1qxn h ASP 29 Cb 1.08 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.09 1qxn h ASP 29 CO 0.08 0.39 -0.32 0.00 -1.61 0.00 0.00 179.24 177.79 1qxn h ALA 30 N 1.61 0.12 0.00 -0.78 0.00 -0.42 -3.13 119.26 116.65 1qxn h ALA 30 Ca -0.00 -0.45 -0.06 0.00 0.00 0.00 0.00 54.91 54.40 1qxn h ALA 30 Cb 0.72 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1qxn h ALA 30 CO 0.05 0.17 -0.27 -0.92 0.00 0.00 0.00 179.25 178.29 1qxn h TYR 31 N -0.20 0.00 0.28 0.00 3.20 -0.58 -0.87 116.97 118.80 1qxn h TYR 31 Ca -0.02 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.84 1qxn h TYR 31 Cb 0.98 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 39.24 1qxn h TYR 31 CO 0.13 0.27 -0.19 -0.22 -1.64 0.00 0.00 178.16 176.51 1qxn h LYS 32 N 0.00 -0.44 0.00 1.82 1.63 -1.13 -0.02 116.57 118.43 1qxn h LYS 32 Ca -0.00 0.03 -0.10 0.00 -0.85 0.00 0.00 60.65 59.72 1qxn h LYS 32 Cb 0.52 0.10 -0.01 0.00 -0.60 0.00 0.00 32.23 32.23 1qxn h LYS 32 CO 0.03 -0.29 -0.50 1.37 -3.45 0.00 0.00 179.45 176.61 1qxn h LEU 33 N -0.46 0.00 0.52 5.20 8.10 -1.48 -2.66 115.31 124.53 1qxn h LEU 33 Ca -0.02 0.00 -0.03 0.00 0.11 0.00 0.00 57.88 57.94 1qxn h LEU 33 Cb 0.39 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.62 1qxn h LEU 33 CO 0.01 0.50 -0.25 -0.07 -4.11 0.00 0.00 178.44 174.52 1qxn h LEU 34 N 0.00 -0.59 -0.70 0.17 3.38 -0.70 0.28 115.31 117.15 1qxn h LEU 34 Ca -0.00 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.87 1qxn h LEU 34 Cb 1.05 0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.94 1qxn h LEU 34 CO 0.06 -0.39 -0.47 0.06 0.09 0.00 0.00 178.44 177.79 1qxn h GLN 35 N -0.73 0.00 0.20 1.13 -0.00 -1.05 -3.22 115.11 111.44 1qxn h GLN 35 Ca -0.07 0.00 -0.32 0.00 -0.00 0.00 0.00 58.65 58.26 1qxn h GLN 35 Cb 0.55 0.00 0.04 0.00 -0.00 0.00 0.00 27.48 28.06 1qxn h GLN 35 CO 0.12 0.47 -1.38 1.49 -0.00 0.00 0.00 178.83 179.53 1qxn h GLU 36 N 0.00 0.58 -4.66 0.06 4.81 -1.39 -3.42 114.58 110.56 1qxn h GLU 36 Ca -0.00 -0.89 -0.67 0.00 -0.13 0.00 0.00 59.36 57.67 1qxn h GLU 36 Cb 1.06 0.32 -0.39 0.00 0.63 0.00 0.00 28.75 30.37 1qxn h GLU 36 CO 0.06 1.42 -0.69 -0.80 -0.73 0.00 0.00 179.01 178.27 1qxn s ASN 37 N -7.52 4.84 0.00 1.04 0.01 0.97 -4.95 114.94 109.34 1qxn s ASN 37 Ca -0.09 -2.10 0.06 0.00 -0.71 0.00 0.00 52.86 50.02 1qxn s ASN 37 Cb 0.05 -1.66 0.38 0.00 0.41 0.00 0.00 41.25 40.43 1qxn s ASN 37 CO 0.94 -0.40 0.80 -2.65 -1.51 0.00 0.00 177.10 174.28 1qxn n PRO 38 N 4.32 0.41 0.04 -0.60 -0.02 -1.25 -1.33 135.00 136.56 1qxn n PRO 38 Ca 0.02 0.00 -0.13 0.00 -2.02 0.00 0.00 63.50 61.37 1qxn n PRO 38 Cb 0.42 -1.25 -0.14 0.00 -0.02 0.00 0.00 33.50 32.52 1qxn n PRO 38 CO 0.00 0.00 0.00 0.22 1.98 0.00 0.00 175.50 177.70 1qxn h ASP 39 N 0.00 0.21 -3.33 2.55 1.82 -1.91 -3.43 116.42 112.33 1qxn h ASP 39 Ca 0.00 -0.29 -0.61 0.00 -0.39 0.00 0.00 57.03 55.73 1qxn h ASP 39 Cb 0.00 -0.07 -0.12 0.00 0.68 0.00 0.00 39.33 39.82 1qxn h ASP 39 CO 0.00 1.25 0.53 -0.63 -1.61 0.00 0.00 179.24 178.77 1qxn s ILE 40 N -2.63 4.45 0.07 2.25 1.01 -0.44 -4.12 121.20 121.79 1qxn s ILE 40 Ca -0.06 0.34 -0.07 0.00 0.00 0.00 0.00 60.65 60.86 1qxn s ILE 40 Cb 0.08 -4.49 -0.05 0.00 0.01 0.00 0.00 42.46 38.00 1qxn s ILE 40 CO 0.84 -1.01 0.35 0.42 0.00 0.00 0.00 174.94 175.53 1qxn s THR 41 N 3.80 5.18 -0.21 2.92 -4.23 -1.05 -4.65 115.64 117.40 1qxn s THR 41 Ca 0.31 0.23 -0.12 0.00 -1.18 0.00 0.00 61.69 60.94 1qxn s THR 41 Cb -0.12 -3.62 -0.05 0.00 1.34 0.00 0.00 72.50 70.05 1qxn s THR 41 CO 0.21 0.24 0.21 -0.22 -0.54 0.00 0.00 174.62 174.51 1qxn s LEU 42 N -2.08 4.18 -0.21 4.79 2.96 -1.07 -1.31 118.68 125.94 1qxn s LEU 42 Ca 0.34 0.28 -0.03 0.00 -0.22 0.00 0.00 54.13 54.49 1qxn s LEU 42 Cb -0.13 -2.21 -0.01 0.00 0.50 0.00 0.00 46.19 44.34 1qxn s LEU 42 CO 0.19 0.09 -0.05 -0.63 -1.32 0.00 0.00 176.35 174.63 1qxn s ILE 43 N 0.76 3.39 0.06 6.68 1.01 0.46 -1.62 121.20 131.95 1qxn s ILE 43 Ca 0.11 -0.50 0.04 0.00 0.00 0.00 0.00 60.65 60.31 1qxn s ILE 43 Cb -0.13 -2.53 -0.04 0.00 0.01 0.00 0.00 42.46 39.78 1qxn s ILE 43 CO 0.03 0.44 -0.02 -0.62 0.00 0.00 0.00 174.94 174.77 1qxn s ASP 44 N 1.27 4.93 -0.35 3.58 2.15 -1.08 -1.09 116.67 126.08 1qxn s ASP 44 Ca 0.03 -0.16 0.03 0.00 0.43 0.00 0.00 52.55 52.88 1qxn s ASP 44 Cb -0.14 -1.17 0.10 0.00 -0.30 0.00 0.00 42.92 41.41 1qxn s ASP 44 CO -0.02 0.21 0.09 0.68 -0.17 0.00 0.00 175.17 175.96 1qxn s VAL 45 N -1.21 1.92 0.03 1.11 -7.23 -1.26 -2.50 120.40 111.26 1qxn s VAL 45 Ca 0.23 -2.20 -0.01 0.00 -1.81 0.00 0.00 61.98 58.19 1qxn s VAL 45 Cb -0.12 -2.41 0.00 0.00 0.56 0.00 0.00 36.38 34.41 1qxn s VAL 45 CO 0.15 -0.65 0.06 0.54 -0.31 0.00 0.00 175.10 174.89 1qxn n ARG 46 N 4.28 0.08 -3.72 4.82 5.12 -1.26 -4.71 116.66 121.27 1qxn n ARG 46 Ca 0.03 -0.20 -0.35 0.00 -1.93 0.00 0.00 57.85 55.40 1qxn n ARG 46 Cb 0.41 0.23 -0.08 0.00 -1.16 0.00 0.00 32.46 31.85 1qxn n ARG 46 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 1qxn s ASP 47 N -1.17 6.19 0.60 0.55 -1.08 -1.26 -4.81 116.67 115.70 1qxn s ASP 47 Ca 0.02 0.21 0.40 0.00 -0.52 0.00 0.00 52.55 52.66 1qxn s ASP 47 Cb -0.00 -2.09 2.10 0.00 -1.46 0.00 0.00 42.92 41.46 1qxn s ASP 47 CO 0.01 0.16 2.22 1.55 0.52 0.00 0.00 175.17 179.64 1qxn h PRO 48 N 6.81 0.00 0.05 4.34 0.13 -2.01 -0.28 132.00 141.04 1qxn h PRO 48 Ca -0.40 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1qxn h PRO 48 Cb 1.15 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.28 1qxn h PRO 48 CO 0.74 0.00 -0.02 0.22 -0.23 0.00 0.00 178.00 178.71 1qxn h ASP 49 N 0.00 -0.06 0.82 1.44 1.82 -1.99 -1.63 116.42 116.82 1qxn h ASP 49 Ca 0.00 -0.52 -0.11 0.00 -0.39 0.00 0.00 57.03 56.01 1qxn h ASP 49 Cb 0.10 0.02 -0.02 0.00 0.68 0.00 0.00 39.33 40.11 1qxn h ASP 49 CO 0.00 0.52 -0.50 1.05 -1.61 0.00 0.00 179.24 178.70 1qxn h GLU 50 N -0.67 0.00 -0.37 0.28 -0.00 -1.94 -2.72 114.58 109.16 1qxn h GLU 50 Ca -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 59.36 59.37 1qxn h GLU 50 Cb 0.58 0.00 -0.03 0.00 -0.00 0.00 0.00 28.75 29.30 1qxn h GLU 50 CO 0.01 0.50 0.21 1.25 -0.00 0.00 0.00 179.01 180.98 1qxn h LEU 51 N 0.00 0.34 -1.43 3.06 5.85 -1.04 0.63 115.31 122.71 1qxn h LEU 51 Ca -0.01 0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.67 1qxn h LEU 51 Cb 1.04 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 42.00 1qxn h LEU 51 CO 0.07 0.25 -0.22 0.50 -0.34 0.00 0.00 178.44 178.69 1qxn h LYS 52 N 0.43 0.10 0.04 1.25 3.64 -1.08 0.42 116.57 121.37 1qxn h LYS 52 Ca 0.15 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 59.40 1qxn h LYS 52 Cb 0.01 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1qxn h LYS 52 CO -0.07 0.32 -0.52 0.00 -2.27 0.00 0.00 179.45 176.91 1qxn h ALA 53 N 1.69 0.05 0.04 5.00 0.00 -0.99 -3.40 119.26 121.66 1qxn h ALA 53 Ca 0.02 -0.72 -0.34 0.00 0.00 0.00 0.00 54.91 53.87 1qxn h ALA 53 Cb 0.44 0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.38 1qxn h ALA 53 CO 0.03 0.28 -1.96 -1.33 0.00 0.00 0.00 179.25 176.27 1qxn n MET 54 N -4.42 0.69 0.00 0.00 2.81 0.21 -4.97 117.12 111.44 1qxn n MET 54 Ca -0.16 0.24 0.00 0.00 -1.81 0.00 0.00 57.70 55.97 1qxn n MET 54 Cb 0.62 -1.71 0.00 0.00 -0.71 0.00 0.00 33.22 31.43 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 1.80 4.77 3.03 3.03 0.00 0.13 -5.01 105.19 112.94 1qxn n GLY 55 Ca -0.27 -1.13 -0.18 0.00 0.00 0.00 0.00 46.02 44.44 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 -4.39 0.69 0.00 1.61 0.00 -1.23 -4.70 119.74 111.72 1qxn s LYS 56 Ca 0.00 -0.39 -0.33 0.00 0.00 0.00 0.00 55.97 55.25 1qxn s LYS 56 Cb 0.00 -0.65 -0.11 0.00 0.00 0.00 0.00 37.83 37.07 1qxn s LYS 56 CO 0.00 0.17 1.87 -0.35 0.00 0.00 0.00 175.35 177.04 1qxn n PRO 57 N 2.64 2.44 -3.06 1.78 -0.04 -1.26 0.41 135.00 137.91 1qxn n PRO 57 Ca -0.15 0.89 -0.45 0.00 -0.04 0.00 0.00 63.50 63.76 1qxn n PRO 57 Cb 0.57 -2.76 -0.03 0.00 -0.04 0.00 0.00 33.50 31.23 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 3.64 6.51 0.18 3.54 2.15 0.13 -4.75 116.67 128.07 1qxn s ASP 58 Ca 0.89 -1.96 0.04 0.00 0.43 0.00 0.00 52.55 51.95 1qxn s ASP 58 Cb -0.60 -2.33 -0.05 0.00 -0.30 0.00 0.00 42.92 39.65 1qxn s ASP 58 CO 0.46 -0.99 -0.05 0.68 -0.17 0.00 0.00 175.17 175.09 1qxn s VAL 59 N 2.20 1.04 0.30 1.11 -7.23 -1.26 -4.74 120.40 111.81 1qxn s VAL 59 Ca 0.23 -2.04 -0.01 0.00 -1.81 0.00 0.00 61.98 58.35 1qxn s VAL 59 Cb -0.12 -2.04 0.22 0.00 0.56 0.00 0.00 36.38 34.99 1qxn s VAL 59 CO -0.04 -0.57 1.92 0.07 -0.31 0.00 0.00 175.10 176.17 1qxn h LYS 60 N 2.67 0.93 -2.76 4.82 2.10 -1.94 -3.35 116.57 119.04 1qxn h LYS 60 Ca -0.37 -0.11 -0.61 0.00 -2.00 0.00 0.00 60.65 57.56 1qxn h LYS 60 Cb 1.20 -0.18 -0.40 0.00 -0.90 0.00 0.00 32.23 31.95 1qxn h LYS 60 CO 0.64 0.70 -0.75 0.27 -2.00 0.00 0.00 179.45 178.31 1qxn n ASN 61 N -4.36 1.50 -4.17 7.07 6.94 -1.26 -5.08 115.26 115.91 1qxn n ASN 61 Ca 0.06 -2.85 -0.30 0.00 -0.02 0.00 0.00 54.58 51.47 1qxn n ASN 61 Cb 0.11 -0.67 -0.17 0.00 -2.36 0.00 0.00 39.78 36.70 1qxn n ASN 61 CO 0.00 0.00 0.00 -0.47 -1.03 0.00 0.00 177.26 175.76 1qxn s TYR 62 N -0.82 2.27 -0.13 -2.53 5.04 -1.26 -2.58 117.35 117.34 1qxn s TYR 62 Ca 0.29 -0.92 0.01 0.00 -2.44 0.00 0.00 57.07 54.00 1qxn s TYR 62 Cb -0.00 -1.54 0.02 0.00 0.35 0.00 0.00 41.96 40.78 1qxn s TYR 62 CO -0.18 -0.39 -0.14 -1.59 -1.34 0.00 0.00 175.55 171.91 1qxn s LYS 63 N 0.44 2.22 -0.31 4.97 -2.85 -0.64 -5.00 119.74 118.57 1qxn s LYS 63 Ca -0.18 -0.54 -0.19 0.00 -1.00 0.00 0.00 55.97 54.06 1qxn s LYS 63 Cb -0.17 -1.98 -0.01 0.00 -2.06 0.00 0.00 37.83 33.60 1qxn s LYS 63 CO 0.07 -0.16 0.56 -1.58 0.10 0.00 0.00 175.35 174.34 1qxn s HIS 64 N 1.28 3.21 -0.34 1.78 2.46 -1.26 -2.63 115.29 119.79 1qxn s HIS 64 Ca -0.00 0.44 0.02 0.00 0.47 0.00 0.00 55.06 55.98 1qxn s HIS 64 Cb -0.14 -2.92 0.09 0.00 -0.13 0.00 0.00 32.58 29.49 1qxn s HIS 64 CO -0.07 -0.46 0.05 -1.64 -2.47 0.00 0.00 174.74 170.15 1qxn s MET 65 N 2.48 1.80 0.00 2.88 -1.94 -1.04 -4.98 119.30 118.50 1qxn s MET 65 Ca 0.22 -1.72 0.00 0.00 -1.71 0.00 0.00 55.69 52.48 1qxn s MET 65 Cb -0.15 -3.23 0.00 0.00 2.01 0.00 0.00 34.83 33.45 1qxn s MET 65 CO 0.12 -0.88 0.00 -1.13 -0.01 0.00 0.00 175.02 173.12 1qxn n SER 66 N 4.39 0.00 0.00 3.03 3.41 -1.26 -4.30 113.62 118.88 1qxn n SER 66 Ca -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.59 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 -0.03 4.33 3.00 -1.26 -0.12 116.66 122.57 1qxn n ARG 67 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 57.85 57.63 1qxn n ARG 67 Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 32.46 32.33 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 0.19 -5.09 5.14 0.00 -2.02 -3.43 103.07 97.86 1qxn h GLY 68 Ca 0.00 -0.50 -0.24 0.00 0.00 0.00 0.00 47.33 46.60 1qxn h GLY 68 CO 0.00 0.43 -0.66 1.17 0.00 0.00 0.00 176.54 177.48 1qxn n LYS 69 N -3.91 1.35 0.00 4.80 0.00 -1.22 -5.00 118.16 114.18 1qxn n LYS 69 Ca -0.31 -2.29 0.00 0.00 0.00 0.00 0.00 58.31 55.72 1qxn n LYS 69 Cb 0.89 -0.48 0.00 0.00 0.00 0.00 0.00 35.03 35.44 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 -0.77 0.00 -0.21 3.14 -0.00 0.82 -4.88 117.00 115.11 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 0.84 -0.20 -0.07 0.00 -0.00 0.00 0.00 43.42 43.99 1qxn n LEU 70 CO 0.00 0.00 0.53 -0.33 -0.00 0.00 0.00 177.39 177.59 1qxn h GLU 71 N 0.72 -0.26 0.00 1.47 3.07 -1.94 0.31 114.58 117.95 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 0.06 0.00 0.00 -0.84 0.00 0.00 28.75 27.97 1qxn h GLU 71 CO 0.00 -0.17 0.00 -1.35 -1.40 0.00 0.00 179.01 176.09 1qxn h PRO 72 N -0.27 0.00 0.00 2.33 0.11 -1.94 -2.94 132.00 129.28 1qxn h PRO 72 Ca 0.13 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.24 1qxn h PRO 72 Cb 0.56 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.67 1qxn h PRO 72 CO -0.69 0.00 -1.26 1.28 -0.21 0.00 0.00 178.00 177.12 1qxn n LEU 73 N -2.61 0.55 0.23 2.35 7.99 -0.70 -4.35 117.00 120.46 1qxn n LEU 73 Ca 0.03 -0.09 -0.15 0.00 -0.01 0.00 0.00 56.01 55.78 1qxn n LEU 73 Cb 0.33 -0.05 -0.08 0.00 -0.11 0.00 0.00 43.42 43.51 1qxn n LEU 73 CO 0.26 0.06 0.69 0.25 -1.51 0.00 0.00 177.39 177.14 1qxn h LEU 74 N 0.00 -0.66 -1.56 2.23 5.85 -0.23 -1.68 115.31 119.26 1qxn h LEU 74 Ca 0.00 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.77 1qxn h LEU 74 Cb 0.77 0.21 0.00 0.00 0.37 0.00 0.00 40.66 42.00 1qxn h LEU 74 CO 0.00 -0.40 0.00 0.00 -0.34 0.00 0.00 178.44 177.70 1qxn h ALA 75 N -0.04 1.00 0.00 1.25 0.00 -1.76 -2.56 119.26 117.15 1qxn h ALA 75 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1qxn h ALA 75 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1qxn h ALA 75 CO 0.01 0.00 -0.77 0.87 0.00 0.00 0.00 179.25 179.37 1qxn h LYS 76 N 0.00 0.00 -1.37 0.00 1.79 -1.51 -3.38 116.57 112.10 1qxn h LYS 76 Ca 0.00 0.00 -0.71 0.00 -2.18 0.00 0.00 60.65 57.76 1qxn h LYS 76 Cb 0.15 0.00 -0.29 0.00 -1.58 0.00 0.00 32.23 30.52 1qxn h LYS 76 CO 0.00 0.00 0.88 -1.13 -1.08 0.00 0.00 179.45 178.12 1qxn n SER 77 N -2.48 7.53 -3.82 0.86 3.41 -0.96 -4.92 113.62 113.23 1qxn n SER 77 Ca 0.02 -3.81 -0.32 0.00 -0.26 0.00 0.00 58.87 54.50 1qxn n SER 77 Cb 0.50 -0.99 0.02 0.00 -0.26 0.00 0.00 64.21 63.48 1qxn n SER 77 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1qxn n GLY 78 N -0.77 -1.08 3.30 5.00 0.00 -1.26 -4.96 105.19 105.42 1qxn n GLY 78 Ca 0.59 0.47 -0.33 0.00 0.00 0.00 0.00 46.02 46.75 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 -6.06 2.48 0.08 0.99 1.43 -1.26 -5.11 118.68 111.22 1qxn s LEU 79 Ca 0.26 -0.43 0.06 0.00 -1.03 0.00 0.00 54.13 52.99 1qxn s LEU 79 Cb -0.13 -1.54 -0.03 0.00 0.03 0.00 0.00 46.19 44.52 1qxn s LEU 79 CO 0.91 0.14 -0.15 -0.62 0.23 0.00 0.00 176.35 176.86 1qxn s ASP 80 N 0.48 1.81 0.00 2.29 2.15 -1.26 -4.96 116.67 117.18 1qxn s ASP 80 Ca -0.11 -0.62 0.00 0.00 0.43 0.00 0.00 52.55 52.24 1qxn s ASP 80 Cb -0.16 -0.06 0.00 0.00 -0.30 0.00 0.00 42.92 42.39 1qxn s ASP 80 CO 0.05 -0.05 0.35 -0.81 -0.17 0.00 0.00 175.17 174.53 1qxn n PRO 81 N 1.26 0.57 0.00 4.34 -0.04 -1.26 -1.82 135.00 138.05 1qxn n PRO 81 Ca -0.21 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.25 1qxn n PRO 81 Cb 0.54 -1.22 0.00 0.00 -0.04 0.00 0.00 33.50 32.78 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 0.06 1.45 -4.29 0.54 -0.00 -1.26 -3.35 120.64 113.79 1qxn n GLU 82 Ca 0.00 -1.11 -0.34 0.00 -0.00 0.00 0.00 57.16 55.71 1qxn n GLU 82 Cb 0.11 -0.99 -0.10 0.00 -0.00 0.00 0.00 31.44 30.45 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 -0.61 3.49 0.29 3.44 1.02 -0.75 -4.80 119.74 121.81 1qxn s LYS 83 Ca 0.00 -0.43 -0.28 0.00 0.02 0.00 0.00 55.97 55.28 1qxn s LYS 83 Cb 0.00 -2.94 -0.09 0.00 -0.52 0.00 0.00 37.83 34.27 1qxn s LYS 83 CO 0.00 0.43 1.00 -1.25 -0.92 0.00 0.00 175.35 174.61 1qxn s PRO 84 N -0.12 4.66 -0.00 -1.68 0.05 -1.26 -4.09 135.00 132.56 1qxn s PRO 84 Ca 0.04 1.56 -0.06 0.00 0.05 0.00 0.00 61.00 62.59 1qxn s PRO 84 Cb -0.13 -3.07 0.00 0.00 0.05 0.00 0.00 34.50 31.35 1qxn s PRO 84 CO 0.02 0.30 0.12 0.14 0.05 0.00 0.00 177.00 177.63 1qxn s VAL 85 N -1.31 0.07 -0.02 -0.36 -7.23 -0.08 -2.52 120.40 108.95 1qxn s VAL 85 Ca 0.46 -0.61 0.06 0.00 -1.81 0.00 0.00 61.98 60.08 1qxn s VAL 85 Cb -0.26 -0.37 -0.02 0.00 0.56 0.00 0.00 36.38 36.29 1qxn s VAL 85 CO 0.33 -0.33 -0.21 0.54 -0.31 0.00 0.00 175.10 175.11 1qxn s VAL 86 N -1.16 1.66 -0.12 1.32 0.11 -0.43 -0.93 120.40 120.85 1qxn s VAL 86 Ca -0.12 -0.90 -0.02 0.00 -2.93 0.00 0.00 61.98 58.00 1qxn s VAL 86 Cb -0.07 -1.38 -0.03 0.00 -1.53 0.00 0.00 36.38 33.38 1qxn s VAL 86 CO 0.01 0.47 -0.03 0.68 -3.33 0.00 0.00 175.10 172.90 1qxn s VAL 87 N -0.50 4.00 0.29 2.04 -7.23 0.83 -0.40 120.40 119.43 1qxn s VAL 87 Ca 0.08 -0.34 0.06 0.00 -1.81 0.00 0.00 61.98 59.97 1qxn s VAL 87 Cb -0.08 -2.71 -0.02 0.00 0.56 0.00 0.00 36.38 34.13 1qxn s VAL 87 CO -0.01 0.54 0.39 0.12 -0.31 0.00 0.00 175.10 175.83 1qxn s PHE 88 N -0.22 3.23 0.01 2.82 5.36 -0.25 -1.12 117.98 127.81 1qxn s PHE 88 Ca 0.04 -0.14 -0.00 0.00 -0.96 0.00 0.00 56.93 55.87 1qxn s PHE 88 Cb -0.13 -1.76 0.00 0.00 -0.34 0.00 0.00 43.02 40.80 1qxn s PHE 88 CO 0.02 0.23 0.01 0.00 -1.46 0.00 0.00 175.22 174.02 1qxn n LYS 90 N 1.07 0.29 -0.65 0.00 -0.00 -1.15 -0.64 118.16 117.08 1qxn n LYS 90 Ca -0.01 -1.21 0.04 0.00 -0.00 0.00 0.00 58.31 57.12 1qxn n LYS 90 Cb 0.02 -0.67 0.27 0.00 -0.00 0.00 0.00 35.03 34.64 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 -0.25 2.49 0.03 0.58 -2.24 -1.17 -4.56 114.28 109.17 1qxn n THR 91 Ca 0.03 -1.96 0.00 0.00 -2.27 0.00 0.00 64.05 59.84 1qxn n THR 91 Cb 0.65 -0.29 0.00 0.00 -2.10 0.00 0.00 70.33 68.59 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 -0.49 0.00 -0.02 6.98 0.00 -1.26 -4.98 120.51 120.74 1qxn n ALA 92 Ca 0.28 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.56 1qxn n ALA 92 Cb 1.03 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 20.38 1qxn n ALA 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1qxn h ALA 93 N 0.00 0.10 -3.46 0.00 0.00 -1.84 -3.50 119.26 110.56 1qxn h ALA 93 Ca 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.43 1qxn h ALA 93 Cb 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1qxn h ALA 93 CO 0.00 0.20 -0.23 0.54 0.00 0.00 0.00 179.25 179.76 1qxn n ARG 94 N -4.40 -0.79 0.00 0.00 5.12 -1.20 -4.88 116.66 110.51 1qxn n ARG 94 Ca -0.09 1.02 0.05 0.00 -1.93 0.00 0.00 57.85 56.90 1qxn n ARG 94 Cb 0.54 -1.95 0.27 0.00 -1.16 0.00 0.00 32.46 30.16 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 0.18 1.74 0.05 7.54 0.00 0.19 -2.72 120.51 127.49 1qxn n ALA 95 Ca -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 53.44 53.48 1qxn n ALA 95 Cb 0.02 -1.16 0.57 0.00 0.00 0.00 0.00 19.45 18.87 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 2.54 2.05 -0.22 0.00 0.00 -1.89 0.19 119.26 121.93 1qxn h ALA 96 Ca 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1qxn h ALA 96 Cb 0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1qxn h ALA 96 CO 0.00 -0.12 -0.23 -0.07 0.00 0.00 0.00 179.25 178.83 1qxn h LEU 97 N 0.23 0.39 -0.00 0.00 -0.00 -1.87 0.18 115.31 114.25 1qxn h LEU 97 Ca 0.16 -0.12 -0.01 0.00 -0.00 0.00 0.00 57.88 57.92 1qxn h LEU 97 Cb 0.35 -0.11 0.00 0.00 -0.00 0.00 0.00 40.66 40.91 1qxn h LEU 97 CO -0.03 0.63 -0.03 0.00 -0.00 0.00 0.00 178.44 179.01 1qxn h ALA 98 N 1.41 0.00 0.04 1.53 0.00 -0.96 -3.27 119.26 118.01 1qxn h ALA 98 Ca 0.06 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.58 1qxn h ALA 98 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1qxn h ALA 98 CO 0.04 -0.10 -0.02 0.78 0.00 0.00 0.00 179.25 179.96 1qxn h GLY 99 N -0.73 -0.05 1.95 0.00 0.00 -0.90 -2.94 103.07 100.40 1qxn h GLY 99 Ca -0.00 0.02 -0.06 0.00 0.00 0.00 0.00 47.33 47.29 1qxn h GLY 99 CO 0.01 -0.02 -0.25 0.07 0.00 0.00 0.00 176.54 176.35 1qxn h LYS 100 N -0.84 0.06 -0.16 4.80 2.10 -1.16 -1.41 116.57 119.96 1qxn h LYS 100 Ca -0.00 -0.02 -0.18 0.00 -2.00 0.00 0.00 60.65 58.45 1qxn h LYS 100 Cb 0.69 -0.01 -0.00 0.00 -0.90 0.00 0.00 32.23 32.01 1qxn h LYS 100 CO 0.01 0.31 -0.63 1.15 -2.00 0.00 0.00 179.45 178.29 1qxn h THR 101 N 0.06 1.33 -0.35 0.07 2.02 -1.69 -2.45 112.91 111.89 1qxn h THR 101 Ca 0.01 -1.91 -0.09 0.00 0.77 0.00 0.00 66.41 65.19 1qxn h THR 101 Cb 0.47 1.88 -0.01 0.00 -1.74 0.00 0.00 68.15 68.75 1qxn h THR 101 CO 0.03 0.59 -0.14 -0.07 0.37 0.00 0.00 175.52 176.30 1qxn h LEU 102 N 0.42 0.74 -1.40 2.58 3.38 -1.19 -2.81 115.31 117.03 1qxn h LEU 102 Ca -0.01 -0.39 -0.06 0.00 0.09 0.00 0.00 57.88 57.51 1qxn h LEU 102 Cb 1.20 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 1qxn h LEU 102 CO 0.12 0.96 -0.28 0.08 0.09 0.00 0.00 178.44 179.41 1qxn h ARG 103 N 0.51 0.00 0.00 1.13 0.11 -1.30 -0.16 114.38 114.66 1qxn h ARG 103 Ca 0.08 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.16 1qxn h ARG 103 Cb 0.67 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.75 1qxn h ARG 103 CO 0.05 0.28 0.00 -1.91 0.10 0.00 0.00 179.97 178.48 1qxn n GLU 104 N -3.81 0.15 -0.00 0.08 2.13 -0.93 -1.78 120.64 116.48 1qxn n GLU 104 Ca -0.01 0.18 0.06 0.00 0.66 0.00 0.00 57.16 58.05 1qxn n GLU 104 Cb 0.37 -1.50 -0.08 0.00 0.27 0.00 0.00 31.44 30.50 1qxn n GLU 104 CO 0.00 0.00 0.00 0.66 -0.41 0.00 0.00 177.13 177.38 1qxn n TYR 105 N -1.35 0.00 0.00 4.31 4.01 -0.09 -5.01 117.16 119.03 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 0.13 -0.07 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 1.40 0.71 3.92 2.72 0.00 -0.74 -5.07 105.19 108.13 1qxn n GLY 106 Ca 0.01 -0.08 -0.25 0.00 0.00 0.00 0.00 46.02 45.70 1qxn n GLY 106 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1qxn n PHE 107 N 0.00 -3.28 0.00 1.61 3.01 -1.23 -4.66 117.46 112.91 1qxn n PHE 107 Ca 0.00 -1.59 0.00 0.00 1.01 0.00 0.00 57.45 56.87 1qxn n PHE 107 Cb 0.00 -0.83 0.00 0.00 -0.01 0.00 0.00 39.48 38.64 1qxn n PHE 107 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 1qxn n LYS 108 N -3.18 0.00 -3.88 -1.08 5.02 -1.21 -4.93 118.16 108.90 1qxn n LYS 108 Ca 0.17 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 56.10 1qxn n LYS 108 Cb 0.59 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.47 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 0.19 3.35 -0.13 -0.18 2.01 -1.26 -5.00 115.64 114.62 1qxn s THR 109 Ca 0.00 -0.81 0.02 0.00 0.31 0.00 0.00 61.69 61.21 1qxn s THR 109 Cb 0.00 -2.68 -0.00 0.00 0.01 0.00 0.00 72.50 69.83 1qxn s THR 109 CO 0.00 0.19 -0.19 -0.51 -0.69 0.00 0.00 174.62 173.42 1qxn s ILE 110 N 1.41 2.38 0.04 1.82 2.07 -1.26 -0.91 121.20 126.76 1qxn s ILE 110 Ca 0.02 -0.89 0.07 0.00 -1.41 0.00 0.00 60.65 58.44 1qxn s ILE 110 Cb -0.16 -1.96 -0.03 0.00 0.13 0.00 0.00 42.46 40.43 1qxn s ILE 110 CO -0.02 0.54 -0.17 -0.31 -1.91 0.00 0.00 174.94 173.07 1qxn s TYR 111 N 0.57 2.59 -0.11 3.50 1.51 -0.11 -2.68 117.35 122.62 1qxn s TYR 111 Ca -0.11 -0.23 -0.02 0.00 -1.01 0.00 0.00 57.07 55.69 1qxn s TYR 111 Cb -0.16 -1.48 -0.03 0.00 -0.11 0.00 0.00 41.96 40.17 1qxn s TYR 111 CO 0.04 0.26 -0.02 1.21 -1.11 0.00 0.00 175.55 175.93 1qxn s ASN 112 N -1.42 5.04 -0.48 2.29 3.84 0.51 -0.12 114.94 124.60 1qxn s ASN 112 Ca 0.15 0.03 -0.23 0.00 0.21 0.00 0.00 52.86 53.02 1qxn s ASN 112 Cb -0.11 -1.56 0.03 0.00 -0.55 0.00 0.00 41.25 39.07 1qxn s ASN 112 CO 0.05 0.30 0.81 -0.44 -2.79 0.00 0.00 177.10 175.03 1qxn s SER 113 N -0.40 6.38 0.29 -4.21 0.01 -0.27 0.01 113.70 115.52 1qxn s SER 113 Ca 0.07 -0.23 -0.30 0.00 1.31 0.00 0.00 55.95 56.80 1qxn s SER 113 Cb -0.12 -2.39 -0.12 0.00 0.21 0.00 0.00 66.02 63.60 1qxn s SER 113 CO 0.02 -0.98 1.55 1.21 0.41 0.00 0.00 173.24 175.46 1qxn n GLU 114 N 6.83 2.60 0.00 12.44 4.07 -0.28 -4.07 120.64 142.23 1qxn n GLU 114 Ca 0.01 0.92 0.00 0.00 -0.06 0.00 0.00 57.16 58.04 1qxn n GLU 114 Cb 0.48 -2.68 0.00 0.00 -0.06 0.00 0.00 31.44 29.18 1qxn n GLU 114 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1qxn n GLY 115 N 1.99 1.22 0.00 8.31 0.00 -1.26 -4.32 105.19 111.13 1qxn n GLY 115 Ca 0.08 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.50 0.32 -0.02 0.00 -1.26 -2.91 105.19 100.82 1qxn n GLY 116 Ca 0.00 -1.00 0.06 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.20 1.61 1.85 -1.92 0.88 114.93 117.61 1qxn h MET 117 Ca 0.00 -0.03 -0.02 0.00 -0.61 0.00 0.00 59.70 59.04 1qxn h MET 117 Cb 0.00 -0.11 -0.01 0.00 0.43 0.00 0.00 31.60 31.91 1qxn h MET 117 CO 0.00 0.31 0.04 0.38 -0.40 0.00 0.00 176.91 177.24 1qxn h ASP 118 N 0.48 0.26 0.51 1.39 2.03 -1.99 -1.95 116.42 117.14 1qxn h ASP 118 Ca 0.17 -0.02 -0.18 0.00 -0.73 0.00 0.00 57.03 56.27 1qxn h ASP 118 Cb 0.10 -0.07 -0.01 0.00 -0.83 0.00 0.00 39.33 38.52 1qxn h ASP 118 CO -0.04 0.28 -0.78 0.11 -1.03 0.00 0.00 179.24 177.77 1qxn h LYS 119 N 0.29 0.21 0.33 4.15 6.56 -1.18 -1.27 116.57 125.66 1qxn h LYS 119 Ca 0.07 -0.19 -0.02 0.00 -1.06 0.00 0.00 60.65 59.45 1qxn h LYS 119 Cb 0.13 0.05 0.00 0.00 -0.57 0.00 0.00 32.23 31.84 1qxn h LYS 119 CO -0.00 0.89 -0.16 2.35 -2.06 0.00 0.00 179.45 180.46 1qxn h TRP 120 N 0.13 -0.43 -0.63 -1.35 2.91 -0.94 0.32 115.95 115.96 1qxn h TRP 120 Ca -0.03 -0.01 -0.07 0.00 1.13 0.00 0.00 58.89 59.91 1qxn h TRP 120 Cb 1.36 0.14 -0.03 0.00 -0.51 0.00 0.00 29.16 30.13 1qxn h TRP 120 CO 0.03 -0.26 0.11 -0.07 -1.03 0.00 0.00 178.44 177.21 1qxn h LEU 121 N -0.45 0.97 -0.99 0.65 3.38 -1.54 -1.63 115.31 115.69 1qxn h LEU 121 Ca -0.04 -0.22 -0.07 0.00 0.09 0.00 0.00 57.88 57.63 1qxn h LEU 121 Cb 0.35 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1qxn h LEU 121 CO 0.07 0.97 -0.07 -0.08 0.09 0.00 0.00 178.44 179.41 1qxn h GLU 122 N 0.96 0.64 0.00 1.13 4.81 -0.88 -2.05 114.58 119.19 1qxn h GLU 122 Ca 0.19 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 1qxn h GLU 122 Cb 0.41 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.72 1qxn h GLU 122 CO 0.01 0.71 0.00 -1.91 -0.73 0.00 0.00 179.01 177.09 1qxn n GLU 123 N -4.20 0.59 -2.10 1.92 4.07 0.11 -4.88 120.64 116.15 1qxn n GLU 123 Ca 0.01 0.01 -0.09 0.00 -0.06 0.00 0.00 57.16 57.03 1qxn n GLU 123 Cb 0.32 -1.50 -0.01 0.00 -0.06 0.00 0.00 31.44 30.19 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 1.13 0.08 3.88 8.31 0.00 -0.77 -5.01 105.19 112.80 1qxn n GLY 124 Ca 0.17 -0.51 -0.30 0.00 0.00 0.00 0.00 46.02 45.37 1qxn n GLY 124 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1qxn s LEU 125 N -2.59 3.23 -0.06 0.99 1.43 -0.63 -4.97 118.68 116.09 1qxn s LEU 125 Ca 0.00 1.32 -0.31 0.00 -1.03 0.00 0.00 54.13 54.11 1qxn s LEU 125 Cb 0.00 -4.32 -0.09 0.00 0.03 0.00 0.00 46.19 41.81 1qxn s LEU 125 CO 0.00 -0.90 2.02 -0.81 0.23 0.00 0.00 176.35 176.89 1qxn n PRO 126 N -2.72 2.46 -4.39 1.29 -0.04 -1.26 -4.76 135.00 125.57 1qxn n PRO 126 Ca 0.05 0.86 -0.21 0.00 -0.04 0.00 0.00 63.50 64.16 1qxn n PRO 126 Cb 0.55 -2.96 -0.13 0.00 -0.04 0.00 0.00 33.50 30.92 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 5.30 1.93 -0.50 3.54 0.01 -1.26 0.20 113.70 122.90 1qxn s SER 127 Ca 0.93 -0.51 -0.16 0.00 1.31 0.00 0.00 55.95 57.52 1qxn s SER 127 Cb -0.49 -0.13 0.09 0.00 0.21 0.00 0.00 66.02 65.71 1qxn s SER 127 CO 0.43 0.05 0.46 -0.76 0.41 0.00 0.00 173.24 173.84 1qxn s LEU 128 N -1.28 5.77 -0.01 2.44 1.43 0.17 -4.73 118.68 122.47 1qxn s LEU 128 Ca 0.03 -1.47 0.06 0.00 -1.03 0.00 0.00 54.13 51.71 1qxn s LEU 128 Cb -0.08 -2.22 -0.03 0.00 0.03 0.00 0.00 46.19 43.89 1qxn s LEU 128 CO 0.02 -0.76 -0.17 -0.62 0.23 0.00 0.00 176.35 175.04 1qxn s ASP 129 N 3.02 3.81 -1.12 2.29 2.15 -1.26 -3.59 116.67 121.96 1qxn s ASP 129 Ca 0.05 -0.33 -0.09 0.00 0.43 0.00 0.00 52.55 52.61 1qxn s ASP 129 Cb -0.26 -0.69 0.28 0.00 -0.30 0.00 0.00 42.92 41.95 1qxn s ASP 129 CO 0.06 0.30 1.16 -1.14 -0.17 0.00 0.00 175.17 175.38 1qxn n ARG 130 N 2.00 3.63 -1.54 4.34 0.63 -1.26 -5.00 116.66 119.45 1qxn n ARG 130 Ca -0.16 -4.45 -0.52 0.00 -0.92 0.00 0.00 57.85 51.80 1qxn n ARG 130 Cb 0.52 -2.56 -0.07 0.00 0.45 0.00 0.00 32.46 30.80 1qxn n ARG 130 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1qxn n SER 131 N 2.64 2.39 -4.36 6.15 7.64 -1.26 -4.90 113.62 121.92 1qxn n SER 131 Ca 0.25 0.65 -0.46 0.00 1.01 0.00 0.00 58.87 60.32 1qxn n SER 131 Cb 0.39 -1.25 -0.01 0.00 -1.01 0.00 0.00 64.21 62.32 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 5.95 3.79 -1.12 1.43 -3.43 -1.26 -4.85 115.29 115.80 1qxn s HIS 132 Ca 1.05 -2.11 0.23 0.00 -0.80 0.00 0.00 55.06 53.43 1qxn s HIS 132 Cb -0.89 -3.93 1.05 0.00 -1.43 0.00 0.00 32.58 27.38 1qxn s HIS 132 CO 0.53 -1.08 1.76 1.58 -2.00 0.00 0.00 174.74 175.53 1qxn n HIS 133 N 4.13 0.00 0.19 0.38 -0.00 -1.26 -3.18 115.22 115.48 1qxn n HIS 133 Ca 0.20 0.00 0.03 0.00 0.46 0.00 0.00 57.72 58.41 1qxn n HIS 133 Cb 0.45 -0.44 0.37 0.00 -0.12 0.00 0.00 29.99 30.25 1qxn n HIS 133 CO 0.00 0.00 0.00 1.25 0.46 0.00 0.00 176.34 178.05 1qxn h HIS 134 N 0.00 0.00 -0.81 1.57 6.17 -2.00 -3.37 115.15 116.71 1qxn h HIS 134 Ca 0.00 0.00 -0.63 0.00 0.71 0.00 0.00 60.37 60.45 1qxn h HIS 134 Cb 0.35 0.00 -0.07 0.00 2.52 0.00 0.00 27.41 30.21 1qxn h HIS 134 CO 0.00 0.36 2.04 -1.58 0.71 0.00 0.00 177.93 179.46 1qxn s HIS 135 N -4.14 2.66 -0.31 5.26 5.04 -1.19 -4.53 115.29 118.07 1qxn s HIS 135 Ca -0.03 -1.32 0.23 0.00 -1.54 0.00 0.00 55.06 52.40 1qxn s HIS 135 Cb 0.14 -4.65 0.13 0.00 0.04 0.00 0.00 32.58 28.24 1qxn s HIS 135 CO 0.72 -1.72 1.26 1.12 -2.34 0.00 0.00 174.74 173.77 1qxn h HIS 136 N 7.90 0.00 0.00 3.88 2.07 -1.89 -3.51 115.15 123.59 1qxn h HIS 136 Ca 0.41 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.93 1qxn h HIS 136 Cb 0.88 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.86 1qxn h HIS 136 CO 1.40 0.00 0.00 1.58 -3.07 0.00 0.00 177.93 177.84