#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qqy h HIS 3 N 0.00 1.07 -0.81 7.33 -0.00 -2.05 -1.97 115.15 118.72 2qqy h HIS 3 Ca 0.00 -0.15 -0.03 0.00 -0.00 0.00 0.00 60.37 60.19 2qqy h HIS 3 Cb 0.00 -0.29 -0.04 0.00 -0.00 0.00 0.00 27.41 27.08 2qqy h HIS 3 CO 0.00 0.92 0.38 -0.44 -0.00 0.00 0.00 177.93 178.79 2qqy h ASP 4 N 0.91 1.07 -0.38 3.26 3.32 -2.02 -1.56 116.42 121.02 2qqy h ASP 4 Ca 0.19 -0.14 -0.11 0.00 0.02 0.00 0.00 57.03 56.99 2qqy h ASP 4 Cb 0.42 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 2qqy h ASP 4 CO 0.01 0.91 -0.18 0.58 -1.72 0.00 0.00 179.24 178.84 2qqy h VAL 5 N 1.16 1.28 -0.53 -1.35 2.07 -1.97 -1.04 116.25 115.87 2qqy h VAL 5 Ca 0.28 -1.31 0.08 0.00 0.82 0.00 0.00 66.70 66.56 2qqy h VAL 5 Cb 0.13 1.31 -0.06 0.00 -1.52 0.00 0.00 31.29 31.15 2qqy h VAL 5 CO -0.03 0.44 0.18 0.50 0.02 0.00 0.00 177.57 178.67 2qqy h LYS 6 N 0.60 0.35 -0.26 1.57 3.64 -1.19 0.35 116.57 121.62 2qqy h LYS 6 Ca 0.09 -0.02 -0.17 0.00 -1.27 0.00 0.00 60.65 59.27 2qqy h LYS 6 Cb 0.73 -0.08 -0.00 0.00 -0.41 0.00 0.00 32.23 32.47 2qqy h LYS 6 CO 0.06 0.23 -0.52 0.93 -2.27 0.00 0.00 179.45 177.87 2qqy h GLU 7 N 0.36 0.75 -0.41 1.90 5.08 -1.19 -1.50 114.58 119.58 2qqy h GLU 7 Ca 0.26 -0.46 0.01 0.00 -1.00 0.00 0.00 59.36 58.17 2qqy h GLU 7 Cb 0.30 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 2qqy h GLU 7 CO -0.27 1.09 0.25 1.25 -1.00 0.00 0.00 179.01 180.33 2qqy h LEU 8 N 0.58 0.43 -0.40 1.33 5.85 -0.84 0.32 115.31 122.58 2qqy h LEU 8 Ca 0.02 -0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.76 2qqy h LEU 8 Cb 1.10 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 42.00 2qqy h LEU 8 CO 0.11 0.31 0.20 0.40 -0.34 0.00 0.00 178.44 179.12 2qqy h ILE 9 N 0.52 0.99 -0.72 4.05 2.04 -0.84 0.52 117.51 124.06 2qqy h ILE 9 Ca 0.15 -0.14 0.13 0.00 1.00 0.00 0.00 64.86 66.00 2qqy h ILE 9 Cb -0.03 0.54 -0.09 0.00 -0.74 0.00 0.00 36.82 36.50 2qqy h ILE 9 CO -0.05 0.08 0.29 -0.33 0.00 0.00 0.00 178.15 178.13 2qqy h GLU 10 N 0.41 0.44 0.40 2.37 5.08 -0.93 -0.00 114.58 122.34 2qqy h GLU 10 Ca 0.17 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.48 2qqy h GLU 10 Cb 0.07 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.22 2qqy h GLU 10 CO -0.11 0.29 -0.20 0.78 -1.00 0.00 0.00 179.01 178.76 2qqy h GLY 11 N 0.45 -0.58 0.35 -3.84 0.00 -0.22 -1.95 103.07 97.28 2qqy h GLY 11 Ca 0.39 0.22 0.15 0.00 0.00 0.00 0.00 47.33 48.09 2qqy h GLY 11 CO -0.37 -0.21 0.61 1.41 0.00 0.00 0.00 176.54 177.98 2qqy h LEU 12 N -0.55 0.80 -0.83 3.11 3.38 -0.59 -0.69 115.31 119.93 2qqy h LEU 12 Ca -0.05 0.06 -0.10 0.00 0.09 0.00 0.00 57.88 57.88 2qqy h LEU 12 Cb 0.43 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 2qqy h LEU 12 CO 0.08 0.37 -0.22 0.78 0.09 0.00 0.00 178.44 179.53 2qqy h ASN 13 N 0.82 0.63 -0.46 -0.43 2.35 -0.87 0.32 115.58 117.94 2qqy h ASN 13 Ca 0.52 -0.22 -0.10 0.00 -0.55 0.00 0.00 56.30 55.95 2qqy h ASN 13 Cb 0.72 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.90 2qqy h ASN 13 CO -0.29 0.85 -0.08 -0.33 -1.65 0.00 0.00 177.43 175.93 2qqy h GLU 14 N 0.55 0.93 -0.08 0.81 4.39 -0.52 -1.69 114.58 118.97 2qqy h GLU 14 Ca 0.08 -0.31 0.01 0.00 0.34 0.00 0.00 59.36 59.47 2qqy h GLU 14 Cb 0.68 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.25 2qqy h GLU 14 CO 0.05 0.97 0.04 -0.44 -1.16 0.00 0.00 179.01 178.46 2qqy h ASP 15 N 0.83 0.05 -0.28 1.42 3.32 -0.72 -2.16 116.42 118.88 2qqy h ASP 15 Ca 0.14 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.20 2qqy h ASP 15 Cb 0.61 -0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.14 2qqy h ASP 15 CO 0.04 0.04 0.18 0.25 -1.72 0.00 0.00 179.24 178.03 2qqy h LEU 16 N 0.08 0.31 -0.94 1.55 5.85 -0.28 0.21 115.31 122.09 2qqy h LEU 16 Ca 0.03 -0.01 0.09 0.00 0.84 0.00 0.00 57.88 58.84 2qqy h LEU 16 Cb 0.01 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 40.89 2qqy h LEU 16 CO -0.03 0.23 0.58 0.00 -0.34 0.00 0.00 178.44 178.88 2qqy h ALA 17 N 1.11 1.35 -0.45 1.25 0.00 -1.30 -1.06 119.26 120.16 2qqy h ALA 17 Ca 0.11 0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.93 2qqy h ALA 17 Cb -0.03 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 2qqy h ALA 17 CO -0.03 0.25 -0.12 0.78 0.00 0.00 0.00 179.25 180.13 2qqy h GLY 18 N 0.98 0.90 0.93 0.00 0.00 -1.08 -0.79 103.07 104.00 2qqy h GLY 18 Ca 0.44 -0.69 -0.05 0.00 0.00 0.00 0.00 47.33 47.03 2qqy h GLY 18 CO -0.23 0.64 0.05 0.83 0.00 0.00 0.00 176.54 177.83 2qqy h GLU 19 N 0.75 0.64 -0.67 4.80 4.39 -0.20 -1.03 114.58 123.26 2qqy h GLU 19 Ca 0.12 -0.18 -0.03 0.00 0.34 0.00 0.00 59.36 59.61 2qqy h GLU 19 Cb 0.62 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.17 2qqy h GLU 19 CO 0.04 0.70 0.29 1.88 -1.16 0.00 0.00 179.01 180.77 2qqy h TYR 20 N 0.48 0.96 -0.60 4.33 0.05 -1.15 -1.31 116.97 119.74 2qqy h TYR 20 Ca 0.12 -0.05 0.00 0.00 0.05 0.00 0.00 58.73 58.85 2qqy h TYR 20 Cb 0.38 -0.30 -0.03 0.00 1.01 0.00 0.00 36.73 37.79 2qqy h TYR 20 CO 0.03 0.72 0.38 1.03 -1.05 0.00 0.00 178.16 179.27 2qqy h SER 21 N 0.95 0.70 -0.61 3.88 0.87 -1.06 -1.60 113.55 116.67 2qqy h SER 21 Ca 0.23 -0.03 -0.08 0.00 -1.23 0.00 0.00 61.79 60.68 2qqy h SER 21 Cb 0.14 -0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 61.90 2qqy h SER 21 CO -0.03 0.53 0.09 0.00 -0.53 0.00 0.00 176.83 176.89 2qqy h ALA 22 N 1.21 0.81 -0.27 6.23 0.00 -0.48 -2.83 119.26 123.92 2qqy h ALA 22 Ca 0.22 -0.27 0.03 0.00 0.00 0.00 0.00 54.91 54.89 2qqy h ALA 22 Cb -0.07 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 2qqy h ALA 22 CO -0.04 0.58 0.08 0.82 0.00 0.00 0.00 179.25 180.69 2qqy h ILE 23 N 0.93 0.91 0.00 0.00 2.04 -1.09 0.35 117.51 120.66 2qqy h ILE 23 Ca 0.18 -0.07 0.00 0.00 1.00 0.00 0.00 64.86 65.98 2qqy h ILE 23 Cb 0.44 0.69 0.00 0.00 -0.74 0.00 0.00 36.82 37.22 2qqy h ILE 23 CO 0.01 0.04 0.00 -0.38 0.00 0.00 0.00 178.15 177.82 2qqy n ILE 24 N -5.05 0.00 0.00 -0.67 5.41 -0.62 -1.95 119.36 116.49 2qqy n ILE 24 Ca -0.01 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.74 2qqy n ILE 24 Cb 0.10 -0.04 0.00 0.00 -0.71 0.00 0.00 39.64 39.00 2qqy n ILE 24 CO 0.00 0.00 0.00 -1.22 0.00 0.00 0.00 176.55 175.33 2qqy n TYR 26 N 0.49 0.00 0.05 1.39 4.01 0.11 -0.58 117.16 122.64 2qqy n TYR 26 Ca 0.00 0.00 -0.12 0.00 -0.16 0.00 0.00 57.90 57.62 2qqy n TYR 26 Cb 0.00 0.00 -0.07 0.00 -0.31 0.00 0.00 39.34 38.96 2qqy n TYR 26 CO 0.00 0.00 0.00 -0.97 -0.46 0.00 0.00 176.86 175.43 2qqy h ASN 27 N 0.00 -0.03 -0.57 7.72 -0.73 -1.63 -0.49 115.58 119.85 2qqy h ASN 27 Ca 0.00 -0.03 0.09 0.00 1.87 0.00 0.00 56.30 58.22 2qqy h ASN 27 Cb 0.00 0.01 -0.07 0.00 0.27 0.00 0.00 38.32 38.53 2qqy h ASN 27 CO 0.00 0.01 0.19 -0.74 -0.37 0.00 0.00 177.43 176.53 2qqy h HIS 28 N -0.07 0.34 -0.35 0.67 2.76 -1.10 -1.13 115.15 116.27 2qqy h HIS 28 Ca -0.00 0.03 -0.13 0.00 -2.20 0.00 0.00 60.37 58.07 2qqy h HIS 28 Cb 0.06 -0.06 -0.01 0.00 1.55 0.00 0.00 27.41 28.95 2qqy h HIS 28 CO -0.07 0.08 -0.30 -0.91 -1.30 0.00 0.00 177.93 175.44 2qqy h ASN 29 N 0.37 0.77 -0.72 3.26 2.35 -1.76 -1.91 115.58 117.94 2qqy h ASN 29 Ca 0.28 -0.31 -0.00 0.00 -0.55 0.00 0.00 56.30 55.73 2qqy h ASN 29 Cb 0.35 -0.21 -0.03 0.00 0.05 0.00 0.00 38.32 38.47 2qqy h ASN 29 CO -0.30 1.01 0.44 0.00 -1.65 0.00 0.00 177.43 176.93 2qqy h ALA 30 N 1.03 0.91 -0.63 -0.83 0.00 -0.64 -1.82 119.26 117.28 2qqy h ALA 30 Ca 0.07 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 2qqy h ALA 30 Cb 0.82 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 2qqy h ALA 30 CO 0.07 0.38 0.09 0.00 0.00 0.00 0.00 179.25 179.79 2qqy h ALA 31 N 1.23 0.83 0.00 0.00 0.00 -1.03 -3.36 119.26 116.93 2qqy h ALA 31 Ca 0.26 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2qqy h ALA 31 Cb -0.04 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.51 2qqy h ALA 31 CO -0.05 0.60 -1.20 0.25 0.00 0.00 0.00 179.25 178.85 2qqy n THR 32 N -4.26 0.00 -1.93 0.00 -2.24 -0.73 -4.97 114.28 100.15 2qqy n THR 32 Ca 0.03 -0.23 -0.41 0.00 -2.27 0.00 0.00 64.05 61.17 2qqy n THR 32 Cb 0.29 0.61 -0.01 0.00 -2.10 0.00 0.00 70.33 69.12 2qqy n THR 32 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 2qqy s VAL 33 N -2.80 2.32 0.42 2.28 0.11 -0.70 -4.99 120.40 117.04 2qqy s VAL 33 Ca 0.01 0.32 0.05 0.00 -2.93 0.00 0.00 61.98 59.42 2qqy s VAL 33 Cb 0.11 -3.20 -0.02 0.00 -1.53 0.00 0.00 36.38 31.74 2qqy s VAL 33 CO 0.67 0.08 0.17 -0.94 -3.33 0.00 0.00 175.10 171.75 2qqy s SER 34 N -0.28 2.80 0.11 3.54 1.04 -1.26 -4.80 113.70 114.85 2qqy s SER 34 Ca 0.51 -1.75 0.00 0.00 0.48 0.00 0.00 55.95 55.19 2qqy s SER 34 Cb -0.44 0.62 0.00 0.00 0.10 0.00 0.00 66.02 66.30 2qqy s SER 34 CO 0.59 -1.01 0.00 0.61 0.98 0.00 0.00 173.24 174.41 2qqy n GLY 35 N -0.93 -1.82 0.35 7.32 0.00 -1.26 -3.89 105.19 104.96 2qqy n GLY 35 Ca -0.05 -1.42 0.08 0.00 0.00 0.00 0.00 46.02 44.64 2qqy n GLY 35 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 2qqy h ILE 36 N -0.34 0.97 0.00 -0.61 2.04 -2.04 -1.15 117.51 116.38 2qqy h ILE 36 Ca -0.01 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.64 2qqy h ILE 36 Cb 0.33 0.31 0.00 0.00 -0.74 0.00 0.00 36.82 36.73 2qqy h ILE 36 CO 0.01 0.11 0.00 0.00 0.00 0.00 0.00 178.15 178.27 2qqy n TYR 37 N -4.48 0.22 -0.33 1.37 0.18 -1.26 -2.28 117.16 110.58 2qqy n TYR 37 Ca 0.10 0.08 0.18 0.00 1.88 0.00 0.00 57.90 60.14 2qqy n TYR 37 Cb 0.28 -0.63 0.39 0.00 -0.38 0.00 0.00 39.34 39.00 2qqy n TYR 37 CO 0.00 0.00 0.00 -0.09 -2.08 0.00 0.00 176.86 174.69 2qqy h ARG 38 N 0.00 0.39 -0.38 -3.48 2.43 -1.31 0.82 114.38 112.84 2qqy h ARG 38 Ca 0.00 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.16 2qqy h ARG 38 Cb 0.34 -0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 29.79 2qqy h ARG 38 CO 0.00 0.26 0.25 1.96 -1.51 0.00 0.00 179.97 180.94 2qqy h GLN 39 N 0.41 0.48 0.09 0.20 1.08 -1.65 -1.09 115.11 114.62 2qqy h GLN 39 Ca 0.65 -0.03 -0.12 0.00 -1.45 0.00 0.00 58.65 57.69 2qqy h GLN 39 Cb 1.33 -0.11 0.01 0.00 -0.05 0.00 0.00 27.48 28.66 2qqy h GLN 39 CO -0.56 0.32 -0.53 0.28 -0.95 0.00 0.00 178.83 177.39 2qqy h VAL 40 N 0.50 1.61 0.14 -0.54 2.07 0.12 -3.41 116.25 116.73 2qqy h VAL 40 Ca 0.14 -2.45 -0.30 0.00 0.82 0.00 0.00 66.70 64.91 2qqy h VAL 40 Cb -0.02 3.24 0.00 0.00 -1.52 0.00 0.00 31.29 32.99 2qqy h VAL 40 CO -0.03 0.68 -1.44 -0.07 0.02 0.00 0.00 177.57 176.73 2qqy h LEU 41 N -0.57 0.45 -0.30 2.57 3.38 0.54 -3.28 115.31 118.10 2qqy h LEU 41 Ca -0.09 -0.56 0.07 0.00 0.09 0.00 0.00 57.88 57.39 2qqy h LEU 41 Cb 1.41 -0.15 -0.08 0.00 0.09 0.00 0.00 40.66 41.94 2qqy h LEU 41 CO 0.10 1.45 -0.30 0.50 0.09 0.00 0.00 178.44 180.28 2qqy h LYS 42 N 0.08 -0.27 -0.48 1.13 3.64 -1.43 0.27 116.57 119.50 2qqy h LYS 42 Ca -0.21 0.02 0.04 0.00 -1.27 0.00 0.00 60.65 59.23 2qqy h LYS 42 Cb 2.02 0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 33.88 2qqy h LYS 42 CO 0.19 -0.18 0.32 -1.35 -2.27 0.00 0.00 179.45 176.16 2qqy h PRO 43 N -0.28 0.50 0.66 1.90 0.11 -1.79 -0.57 132.00 132.51 2qqy h PRO 43 Ca 0.15 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 66.19 2qqy h PRO 43 Cb 0.52 -0.11 0.01 0.00 0.11 0.00 0.00 31.00 31.53 2qqy h PRO 43 CO -0.46 0.33 -0.32 0.35 -0.21 0.00 0.00 178.00 177.69 2qqy h PHE 44 N 0.51 -0.82 -0.30 0.65 3.57 -1.34 -0.08 116.94 119.14 2qqy h PHE 44 Ca 0.20 -0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.75 2qqy h PHE 44 Cb 0.15 0.27 -0.07 0.00 2.79 0.00 0.00 35.95 39.09 2qqy h PHE 44 CO -0.00 -0.50 -0.17 0.74 -2.23 0.00 0.00 178.31 176.15 2qqy h PHE 45 N -0.92 -0.43 -0.84 0.41 0.04 -0.79 -1.89 116.94 112.51 2qqy h PHE 45 Ca -0.09 0.04 0.17 0.00 2.80 0.00 0.00 57.97 60.89 2qqy h PHE 45 Cb 0.69 0.24 -0.10 0.00 2.20 0.00 0.00 35.95 38.97 2qqy h PHE 45 CO -0.02 -0.25 0.39 0.93 -0.60 0.00 0.00 178.31 178.76 2qqy h GLU 46 N -0.14 0.49 -0.54 1.51 4.39 -1.07 -1.66 114.58 117.55 2qqy h GLU 46 Ca 0.16 -0.03 -0.05 0.00 0.34 0.00 0.00 59.36 59.78 2qqy h GLU 46 Cb 0.38 -0.11 -0.03 0.00 -0.10 0.00 0.00 28.75 28.89 2qqy h GLU 46 CO -0.38 0.32 0.13 0.66 -1.16 0.00 0.00 179.01 178.58 2qqy h SER 47 N 0.50 0.78 0.01 1.42 4.64 -0.20 -2.56 113.55 118.13 2qqy h SER 47 Ca 0.48 -0.14 -0.06 0.00 -0.47 0.00 0.00 61.79 61.61 2qqy h SER 47 Cb 0.78 -0.20 -0.01 0.00 -0.31 0.00 0.00 62.40 62.66 2qqy h SER 47 CO -0.43 0.76 -0.15 -0.33 -0.87 0.00 0.00 176.83 175.81 2qqy h GLU 48 N 0.80 0.28 -0.24 4.77 4.39 -0.91 -3.11 114.58 120.57 2qqy h GLU 48 Ca 0.18 -0.07 0.06 0.00 0.34 0.00 0.00 59.36 59.86 2qqy h GLU 48 Cb 0.29 -0.03 -0.08 0.00 -0.10 0.00 0.00 28.75 28.83 2qqy h GLU 48 CO -0.00 0.44 -0.34 0.82 -1.16 0.00 0.00 179.01 178.76 2qqy h ILE 49 N 0.27 0.24 -0.48 3.13 2.04 -1.10 -1.61 117.51 119.99 2qqy h ILE 49 Ca 0.05 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.88 2qqy h ILE 49 Cb 0.43 0.24 -0.02 0.00 -0.74 0.00 0.00 36.82 36.72 2qqy h ILE 49 CO 0.03 0.00 0.16 -1.28 0.00 0.00 0.00 178.15 177.06 2qqy h SER 50 N -0.35 0.64 0.29 1.72 0.87 -1.62 -1.20 113.55 113.90 2qqy h SER 50 Ca 0.12 -0.08 -0.01 0.00 -1.23 0.00 0.00 61.79 60.59 2qqy h SER 50 Cb 0.56 -0.16 0.00 0.00 -0.44 0.00 0.00 62.40 62.35 2qqy h SER 50 CO -0.44 0.60 -0.14 -0.78 -0.53 0.00 0.00 176.83 175.54 2qqy h ASP 51 N 0.69 -0.33 0.05 6.23 3.58 -1.46 -2.33 116.42 122.86 2qqy h ASP 51 Ca 0.16 -0.07 -0.07 0.00 0.42 0.00 0.00 57.03 57.47 2qqy h ASP 51 Cb 0.18 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.31 2qqy h ASP 51 CO -0.01 -0.13 -0.22 -0.33 -2.88 0.00 0.00 179.24 175.66 2qqy h GLU 52 N -0.51 0.31 -0.90 0.28 4.39 -1.02 -2.07 114.58 115.06 2qqy h GLU 52 Ca -0.04 -0.10 -0.00 0.00 0.34 0.00 0.00 59.36 59.56 2qqy h GLU 52 Cb 0.38 -0.03 -0.04 0.00 -0.10 0.00 0.00 28.75 28.96 2qqy h GLU 52 CO 0.06 0.52 0.56 0.37 -1.16 0.00 0.00 179.01 179.36 2qqy h GLN 53 N 0.28 1.21 -0.41 2.33 4.15 -1.12 0.16 115.11 121.72 2qqy h GLN 53 Ca 0.05 -0.10 -0.09 0.00 0.77 0.00 0.00 58.65 59.28 2qqy h GLN 53 Cb 0.56 -0.26 -0.02 0.00 0.21 0.00 0.00 27.48 27.97 2qqy h GLN 53 CO 0.04 0.84 -0.12 0.78 -1.93 0.00 0.00 178.83 178.44 2qqy h GLY 54 N 1.24 0.79 0.99 2.39 0.00 -0.81 -1.30 103.07 106.37 2qqy h GLY 54 Ca 0.32 -0.59 -0.12 0.00 0.00 0.00 0.00 47.33 46.95 2qqy h GLY 54 CO -0.06 0.54 -0.24 0.45 0.00 0.00 0.00 176.54 177.23 2qqy h HIS 55 N 0.66 0.89 -0.45 5.60 3.86 -1.08 -1.76 115.15 122.88 2qqy h HIS 55 Ca 0.11 -0.25 0.03 0.00 -1.16 0.00 0.00 60.37 59.10 2qqy h HIS 55 Cb 0.58 -0.20 -0.03 0.00 1.06 0.00 0.00 27.41 28.82 2qqy h HIS 55 CO 0.03 0.99 0.25 0.00 0.86 0.00 0.00 177.93 180.07 2qqy h ALA 56 N 0.75 0.58 -0.21 2.45 0.00 -0.49 -0.57 119.26 121.77 2qqy h ALA 56 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.98 2qqy h ALA 56 Cb 0.80 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 2qqy h ALA 56 CO 0.07 -0.08 0.13 1.25 0.00 0.00 0.00 179.25 180.62 2qqy h LEU 57 N 0.51 0.25 -0.44 0.00 5.85 -1.19 -1.31 115.31 118.98 2qqy h LEU 57 Ca 0.19 -0.03 0.03 0.00 0.84 0.00 0.00 57.88 58.91 2qqy h LEU 57 Cb 0.05 -0.06 -0.03 0.00 0.37 0.00 0.00 40.66 40.98 2qqy h LEU 57 CO -0.10 0.20 0.24 0.22 -0.34 0.00 0.00 178.44 178.65 2qqy h TYR 58 N 0.27 0.44 -0.16 1.25 3.20 -0.94 -1.59 116.97 119.45 2qqy h TYR 58 Ca 0.08 0.02 -0.03 0.00 3.14 0.00 0.00 58.73 61.93 2qqy h TYR 58 Cb -0.01 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.12 2qqy h TYR 58 CO -0.06 0.24 -0.01 -0.07 -1.64 0.00 0.00 178.16 176.62 2qqy h LEU 59 N 0.48 0.29 -1.01 2.82 3.38 -0.89 -0.76 115.31 119.63 2qqy h LEU 59 Ca 0.18 -0.33 -0.04 0.00 0.09 0.00 0.00 57.88 57.78 2qqy h LEU 59 Cb 0.05 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.70 2qqy h LEU 59 CO -0.11 0.55 0.22 0.00 0.09 0.00 0.00 178.44 179.19 2qqy h ALA 60 N 0.75 1.21 -0.36 1.53 0.00 -1.19 0.87 119.26 122.06 2qqy h ALA 60 Ca 0.04 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 2qqy h ALA 60 Cb 0.41 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 2qqy h ALA 60 CO 0.01 0.56 0.16 0.93 0.00 0.00 0.00 179.25 180.92 2qqy h GLU 61 N 0.91 0.53 -0.51 0.00 5.08 -1.13 -2.16 114.58 117.31 2qqy h GLU 61 Ca 0.21 -0.09 -0.07 0.00 -1.00 0.00 0.00 59.36 58.42 2qqy h GLU 61 Cb 0.23 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 2qqy h GLU 61 CO -0.01 0.49 0.06 -0.22 -1.00 0.00 0.00 179.01 178.33 2qqy h LYS 62 N 0.45 0.86 0.03 2.33 1.63 -0.58 -0.13 116.57 121.15 2qqy h LYS 62 Ca 0.12 -0.24 0.03 0.00 -0.85 0.00 0.00 60.65 59.71 2qqy h LYS 62 Cb 0.15 -0.09 -0.04 0.00 -0.60 0.00 0.00 32.23 31.65 2qqy h LYS 62 CO -0.01 0.86 -0.20 0.82 -3.45 0.00 0.00 179.45 177.46 2qqy h ILE 63 N 0.73 0.53 -0.55 2.00 2.04 -0.77 -0.27 117.51 121.22 2qqy h ILE 63 Ca 0.15 0.00 0.05 0.00 1.00 0.00 0.00 64.86 66.07 2qqy h ILE 63 Cb 0.44 0.53 -0.05 0.00 -0.74 0.00 0.00 36.82 36.99 2qqy h ILE 63 CO 0.01 0.00 0.27 0.50 0.00 0.00 0.00 178.15 178.94 2qqy h LYS 64 N -0.34 0.50 -0.39 2.37 1.63 -1.25 0.44 116.57 119.54 2qqy h LYS 64 Ca 0.05 -0.03 0.01 0.00 -0.85 0.00 0.00 60.65 59.83 2qqy h LYS 64 Cb 0.40 -0.11 -0.02 0.00 -0.60 0.00 0.00 32.23 31.90 2qqy h LYS 64 CO -0.17 0.33 0.26 1.15 -3.45 0.00 0.00 179.45 177.57 2qqy h THR 65 N 0.52 1.10 -0.01 1.00 2.02 -0.56 -1.54 112.91 115.44 2qqy h THR 65 Ca 0.25 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 67.25 2qqy h THR 65 Cb 0.18 0.52 0.00 0.00 -1.74 0.00 0.00 68.15 67.12 2qqy h THR 65 CO -0.19 0.10 -0.01 0.18 0.37 0.00 0.00 175.52 175.97 2qqy n LEU 66 N -4.48 0.62 0.00 2.58 4.77 -0.15 -4.91 117.00 115.43 2qqy n LEU 66 Ca 0.03 -0.18 0.00 0.00 -0.03 0.00 0.00 56.01 55.83 2qqy n LEU 66 Cb 0.06 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.13 2qqy n LEU 66 CO 0.35 0.10 0.00 0.61 -1.33 0.00 0.00 177.39 177.13 2qqy n GLY 67 N 1.10 0.80 3.38 -0.72 0.00 -0.58 -5.03 105.19 104.14 2qqy n GLY 67 Ca 0.21 -0.06 -0.20 0.00 0.00 0.00 0.00 46.02 45.97 2qqy n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qqy n GLY 68 N -2.38 0.77 3.25 -0.02 0.00 0.09 -4.99 105.19 101.91 2qqy n GLY 68 Ca 0.00 -2.04 -0.35 0.00 0.00 0.00 0.00 46.02 43.64 2qqy n GLY 68 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2qqy s THR 69 N -2.62 3.07 0.09 2.61 2.01 -1.26 -4.04 115.64 115.50 2qqy s THR 69 Ca 0.57 -0.74 -0.31 0.00 0.31 0.00 0.00 61.69 61.52 2qqy s THR 69 Cb -0.03 -2.46 -0.07 0.00 0.01 0.00 0.00 72.50 69.95 2qqy s THR 69 CO 0.38 0.34 1.42 -2.84 -0.69 0.00 0.00 174.62 173.23 2qqy s PRO 70 N 1.40 4.30 0.70 4.92 0.02 -1.26 -4.99 135.00 140.10 2qqy s PRO 70 Ca 0.04 2.08 -0.15 0.00 0.02 0.00 0.00 61.00 62.99 2qqy s PRO 70 Cb -0.15 -3.35 0.02 0.00 0.02 0.00 0.00 34.50 31.05 2qqy s PRO 70 CO -0.05 -0.50 1.17 -0.08 -0.33 0.00 0.00 177.00 177.21 2qqy s THR 71 N 1.53 2.68 -0.10 0.99 -1.32 -1.26 -4.96 115.64 113.20 2qqy s THR 71 Ca 0.65 0.33 0.10 0.00 -1.21 0.00 0.00 61.69 61.56 2qqy s THR 71 Cb -0.36 -2.86 0.16 0.00 -1.51 0.00 0.00 72.50 67.93 2qqy s THR 71 CO 0.30 -0.19 1.09 0.35 -2.21 0.00 0.00 174.62 173.96 2qqy n THR 72 N -2.61 1.46 -3.66 5.08 -2.24 -1.26 -4.87 114.28 106.17 2qqy n THR 72 Ca 0.12 -1.62 -0.39 0.00 -2.27 0.00 0.00 64.05 59.89 2qqy n THR 72 Cb 0.51 0.13 -0.12 0.00 -2.10 0.00 0.00 70.33 68.75 2qqy n THR 72 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2qqy s ILE 73 N -1.93 4.39 0.57 2.28 1.01 -1.26 -5.09 121.20 121.18 2qqy s ILE 73 Ca 0.17 -0.72 -0.16 0.00 0.00 0.00 0.00 60.65 59.94 2qqy s ILE 73 Cb 0.15 -3.36 -0.05 0.00 0.01 0.00 0.00 42.46 39.21 2qqy s ILE 73 CO 0.02 -0.08 1.04 -2.16 0.00 0.00 0.00 174.94 173.76 2qqy s PRO 74 N 1.55 3.47 0.85 2.79 0.04 -1.26 -4.54 135.00 137.90 2qqy s PRO 74 Ca 0.03 1.14 -0.12 0.00 0.04 0.00 0.00 61.00 62.09 2qqy s PRO 74 Cb -0.18 -2.06 0.11 0.00 0.04 0.00 0.00 34.50 32.41 2qqy s PRO 74 CO 0.05 -0.68 1.17 -0.51 0.04 0.00 0.00 177.00 177.07 2qqy s LEU 75 N -4.41 3.00 0.39 -3.56 1.43 -0.71 -4.92 118.68 109.91 2qqy s LEU 75 Ca 0.62 2.25 -0.26 0.00 -1.03 0.00 0.00 54.13 55.72 2qqy s LEU 75 Cb -0.14 -4.58 -0.09 0.00 0.03 0.00 0.00 46.19 41.41 2qqy s LEU 75 CO 0.36 -2.83 1.16 -0.13 0.23 0.00 0.00 176.35 175.13 2qqy s ARG 76 N -4.41 4.13 -0.19 1.70 0.52 -1.26 -4.55 118.95 114.89 2qqy s ARG 76 Ca 0.69 1.82 -0.16 0.00 -0.52 0.00 0.00 55.73 57.56 2qqy s ARG 76 Cb -0.25 -2.72 -0.04 0.00 0.52 0.00 0.00 34.95 32.46 2qqy s ARG 76 CO 0.54 -0.25 0.42 0.08 0.02 0.00 0.00 175.30 176.11 2qqy s VAL 77 N -1.41 5.19 0.29 3.52 1.01 -1.26 -5.05 120.40 122.69 2qqy s VAL 77 Ca 0.56 0.76 -0.30 0.00 0.00 0.00 0.00 61.98 63.00 2qqy s VAL 77 Cb -0.30 -3.75 -0.10 0.00 0.00 0.00 0.00 36.38 32.22 2qqy s VAL 77 CO 0.38 0.25 1.46 -0.54 0.00 0.00 0.00 175.10 176.66 2qqy s LYS 78 N 1.25 4.22 -0.17 2.72 1.02 -1.26 -4.97 119.74 122.56 2qqy s LYS 78 Ca 0.20 2.39 -0.26 0.00 0.02 0.00 0.00 55.97 58.33 2qqy s LYS 78 Cb -0.15 -3.07 -0.01 0.00 -0.52 0.00 0.00 37.83 34.08 2qqy s LYS 78 CO 0.08 -0.45 0.85 -1.14 -0.92 0.00 0.00 175.35 173.77 2qqy s GLN 79 N -0.80 4.30 -0.24 1.68 0.74 -1.26 -5.03 119.66 119.05 2qqy s GLN 79 Ca 0.58 1.04 -0.10 0.00 0.05 0.00 0.00 55.36 56.94 2qqy s GLN 79 Cb -0.44 -3.58 -0.05 0.00 1.10 0.00 0.00 33.01 30.05 2qqy s GLN 79 CO 0.48 -0.35 0.14 0.00 -0.55 0.00 0.00 175.29 175.02 2qqy s ALA 80 N 2.21 3.52 -1.27 1.58 0.00 -1.26 -4.98 121.76 121.56 2qqy s ALA 80 Ca 0.39 -0.93 0.27 0.00 0.00 0.00 0.00 51.96 51.68 2qqy s ALA 80 Cb -0.17 -2.27 0.81 0.00 0.00 0.00 0.00 23.12 21.49 2qqy s ALA 80 CO 0.12 -0.23 1.61 0.39 0.00 0.00 0.00 175.76 177.65 2qqy n GLU 81 N 4.38 0.29 -3.82 0.00 -0.58 -1.26 -4.96 120.64 114.70 2qqy n GLU 81 Ca -0.15 -0.14 -0.05 0.00 -0.42 0.00 0.00 57.16 56.40 2qqy n GLU 81 Cb 0.52 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.89 2qqy n GLU 81 CO 0.00 0.00 0.00 0.16 -0.48 0.00 0.00 177.13 176.81 2qqy s ASP 82 N -2.80 -0.09 0.17 1.62 1.47 -1.26 -5.06 116.67 110.71 2qqy s ASP 82 Ca 0.17 -0.64 -0.14 0.00 1.18 0.00 0.00 52.55 53.13 2qqy s ASP 82 Cb 0.19 0.58 0.07 0.00 -0.34 0.00 0.00 42.92 43.41 2qqy s ASP 82 CO 0.60 -1.11 1.81 0.58 0.68 0.00 0.00 175.17 177.73 2qqy h VAL 83 N 2.00 1.16 -0.06 2.11 2.07 -1.95 -2.91 116.25 118.66 2qqy h VAL 83 Ca -0.26 -0.36 0.04 0.00 0.82 0.00 0.00 66.70 66.93 2qqy h VAL 83 Cb 1.23 0.41 -0.05 0.00 -1.52 0.00 0.00 31.29 31.36 2qqy h VAL 83 CO 0.31 0.17 -0.24 -0.09 0.02 0.00 0.00 177.57 177.73 2qqy h ARG 84 N 0.74 -0.33 -1.79 1.57 9.65 -2.01 -0.39 114.38 121.82 2qqy h ARG 84 Ca 0.20 0.02 0.00 0.00 -1.10 0.00 0.00 59.98 59.10 2qqy h ARG 84 Cb -0.02 0.08 0.00 0.00 -1.39 0.00 0.00 29.97 28.64 2qqy h ARG 84 CO -0.04 -0.22 0.00 0.39 2.80 0.00 0.00 179.97 182.90 2qqy n GLU 85 N -5.37 0.00 0.00 0.20 1.02 -1.10 -0.67 120.64 114.72 2qqy n GLU 85 Ca -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.10 2qqy n GLU 85 Cb 0.28 -1.27 0.00 0.00 -0.02 0.00 0.00 31.44 30.43 2qqy n GLU 85 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 2qqy n LEU 87 N 0.95 0.00 -0.19 -4.62 4.77 -0.16 -0.95 117.00 116.81 2qqy n LEU 87 Ca 0.00 0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.89 2qqy n LEU 87 Cb 0.00 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.10 2qqy n LEU 87 CO 0.00 0.00 0.85 -0.33 -1.33 0.00 0.00 177.39 176.58 2qqy h GLU 88 N 0.00 0.89 -0.18 3.23 5.08 -1.15 -1.55 114.58 120.90 2qqy h GLU 88 Ca 0.00 -0.26 -0.13 0.00 -1.00 0.00 0.00 59.36 57.98 2qqy h GLU 88 Cb 0.00 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 2qqy h GLU 88 CO 0.00 0.89 -0.42 1.88 -1.00 0.00 0.00 179.01 180.36 2qqy h TYR 89 N 0.77 0.51 -0.57 4.33 -1.99 -1.30 -0.21 116.97 118.52 2qqy h TYR 89 Ca 0.16 -0.15 -0.05 0.00 2.00 0.00 0.00 58.73 60.69 2qqy h TYR 89 Cb 0.45 -0.11 -0.02 0.00 2.00 0.00 0.00 36.73 39.04 2qqy h TYR 89 CO 0.03 0.78 0.17 0.00 -0.00 0.00 0.00 178.16 179.15 2qqy h ALA 90 N 1.20 0.75 -0.47 3.88 0.00 -1.76 -1.12 119.26 121.74 2qqy h ALA 90 Ca 0.03 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.74 2qqy h ALA 90 Cb 0.89 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 2qqy h ALA 90 CO 0.07 0.42 0.29 -0.09 0.00 0.00 0.00 179.25 179.94 2qqy h ARG 91 N 0.80 0.63 -0.41 0.00 1.12 -1.03 -0.85 114.38 114.64 2qqy h ARG 91 Ca 0.18 -0.05 -0.06 0.00 -1.11 0.00 0.00 59.98 58.94 2qqy h ARG 91 Cb 0.29 -0.13 -0.01 0.00 -0.01 0.00 0.00 29.97 30.10 2qqy h ARG 91 CO -0.00 0.45 0.01 0.37 -3.11 0.00 0.00 179.97 177.69 2qqy h GLN 92 N 0.62 0.72 -0.57 0.20 4.15 -0.98 0.21 115.11 119.45 2qqy h GLN 92 Ca 0.17 -0.22 0.06 0.00 0.77 0.00 0.00 58.65 59.43 2qqy h GLN 92 Cb -0.02 -0.07 -0.06 0.00 0.21 0.00 0.00 27.48 27.55 2qqy h GLN 92 CO -0.03 0.79 0.27 1.03 -1.93 0.00 0.00 178.83 178.96 2qqy h SER 93 N 0.55 0.36 -0.62 -0.69 0.87 -1.03 -0.75 113.55 112.25 2qqy h SER 93 Ca 0.12 0.04 -0.02 0.00 -1.23 0.00 0.00 61.79 60.70 2qqy h SER 93 Cb 0.46 -0.02 -0.03 0.00 -0.44 0.00 0.00 62.40 62.38 2qqy h SER 93 CO 0.02 0.24 0.32 -0.33 -0.53 0.00 0.00 176.83 176.54 2qqy h GLU 94 N 0.51 0.87 -0.25 2.24 4.39 -0.76 -0.19 114.58 121.39 2qqy h GLU 94 Ca 0.27 -0.11 0.05 0.00 0.34 0.00 0.00 59.36 59.90 2qqy h GLU 94 Cb 0.22 -0.16 -0.04 0.00 -0.10 0.00 0.00 28.75 28.67 2qqy h GLU 94 CO -0.21 0.68 -0.04 -0.92 -1.16 0.00 0.00 179.01 177.36 2qqy h TYR 95 N 0.84 -0.09 -0.48 4.33 3.20 -0.44 -1.20 116.97 123.14 2qqy h TYR 95 Ca 0.21 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 62.04 2qqy h TYR 95 Cb 0.08 0.08 -0.02 0.00 1.54 0.00 0.00 36.73 38.40 2qqy h TYR 95 CO -0.00 -0.08 0.05 0.93 -1.64 0.00 0.00 178.16 177.42 2qqy h GLU 96 N 0.03 0.77 -0.44 1.82 5.08 -0.97 -1.04 114.58 119.82 2qqy h GLU 96 Ca 0.12 -0.18 -0.02 0.00 -1.00 0.00 0.00 59.36 58.28 2qqy h GLU 96 Cb 0.17 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.30 2qqy h GLU 96 CO -0.23 0.74 0.21 1.15 -1.00 0.00 0.00 179.01 179.88 2qqy h THR 97 N 0.73 1.18 -0.57 1.13 2.02 -0.74 -1.83 112.91 114.84 2qqy h THR 97 Ca 0.15 -0.52 -0.08 0.00 0.77 0.00 0.00 66.41 66.74 2qqy h THR 97 Cb 0.37 0.72 -0.02 0.00 -1.74 0.00 0.00 68.15 67.48 2qqy h THR 97 CO 0.01 0.20 0.06 0.40 0.37 0.00 0.00 175.52 176.56 2qqy h ILE 98 N 0.56 1.26 -0.22 3.11 2.04 -0.99 -1.37 117.51 121.91 2qqy h ILE 98 Ca 0.15 -1.04 0.04 0.00 1.00 0.00 0.00 64.86 65.01 2qqy h ILE 98 Cb 0.12 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 36.99 2qqy h ILE 98 CO -0.02 0.38 0.00 0.50 0.00 0.00 0.00 178.15 179.01 2qqy h LYS 99 N 0.86 0.07 -0.06 2.37 3.64 -1.01 -0.18 116.57 122.26 2qqy h LYS 99 Ca 0.17 -0.00 0.03 0.00 -1.27 0.00 0.00 60.65 59.57 2qqy h LYS 99 Cb 0.47 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.24 2qqy h LYS 99 CO 0.02 0.05 -0.12 0.00 -2.27 0.00 0.00 179.45 177.12 2qqy h ARG 100 N 0.07 -0.17 -0.80 1.90 3.08 -1.29 -2.26 114.38 114.90 2qqy h ARG 100 Ca 0.10 0.01 0.03 0.00 0.07 0.00 0.00 59.98 60.19 2qqy h ARG 100 Cb 0.13 0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.17 2qqy h ARG 100 CO -0.17 -0.12 0.53 1.88 -1.07 0.00 0.00 179.97 181.02 2qqy h TYR 101 N -0.18 0.96 -0.60 3.04 0.05 -0.90 0.17 116.97 119.51 2qqy h TYR 101 Ca 0.06 0.02 -0.01 0.00 0.05 0.00 0.00 58.73 58.86 2qqy h TYR 101 Cb 0.27 -0.32 -0.03 0.00 1.01 0.00 0.00 36.73 37.66 2qqy h TYR 101 CO -0.21 0.57 0.35 0.93 -1.05 0.00 0.00 178.16 178.74 2qqy h GLU 102 N 1.00 0.83 -0.07 4.88 4.39 -0.91 0.33 114.58 125.02 2qqy h GLU 102 Ca 0.32 -0.09 -0.00 0.00 0.34 0.00 0.00 59.36 59.93 2qqy h GLU 102 Cb 0.02 -0.17 -0.00 0.00 -0.10 0.00 0.00 28.75 28.50 2qqy h GLU 102 CO -0.09 0.62 0.04 -0.22 -1.16 0.00 0.00 179.01 178.20 2qqy h LYS 103 N 0.82 0.11 -0.91 2.33 3.64 -0.76 -2.60 116.57 119.19 2qqy h LYS 103 Ca 0.21 -0.01 0.10 0.00 -1.27 0.00 0.00 60.65 59.68 2qqy h LYS 103 Cb 0.02 -0.02 -0.07 0.00 -0.41 0.00 0.00 32.23 31.75 2qqy h LYS 103 CO -0.04 0.17 0.59 -0.09 -2.27 0.00 0.00 179.45 177.81 2qqy h ARG 104 N 0.01 0.87 -0.48 1.90 9.65 -0.67 -2.01 114.38 123.64 2qqy h ARG 104 Ca 0.03 -0.05 0.03 0.00 -1.10 0.00 0.00 59.98 58.88 2qqy h ARG 104 Cb 0.10 -0.20 -0.04 0.00 -1.39 0.00 0.00 29.97 28.45 2qqy h ARG 104 CO -0.00 0.57 0.27 -0.22 2.80 0.00 0.00 179.97 183.39 2qqy h LYS 105 N 0.89 0.51 0.23 0.20 3.64 -0.10 0.21 116.57 122.15 2qqy h LYS 105 Ca 0.43 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.78 2qqy h LYS 105 Cb 0.44 -0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 32.10 2qqy h LYS 105 CO -0.19 0.34 -0.52 1.49 -2.27 0.00 0.00 179.45 178.29 2qqy h GLU 106 N 0.53 -0.80 -0.38 1.90 4.81 -1.07 0.36 114.58 119.92 2qqy h GLU 106 Ca 0.20 0.05 0.08 0.00 -0.13 0.00 0.00 59.36 59.57 2qqy h GLU 106 Cb 0.06 0.18 -0.09 0.00 0.63 0.00 0.00 28.75 29.54 2qqy h GLU 106 CO -0.12 -0.53 -0.27 1.96 -0.73 0.00 0.00 179.01 179.32 2qqy h GLN 107 N -0.83 -0.20 -0.46 1.92 4.20 -1.14 0.15 115.11 118.75 2qqy h GLN 107 Ca -0.02 0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 2qqy h GLN 107 Cb 0.79 0.05 -0.02 0.00 0.30 0.00 0.00 27.48 28.60 2qqy h GLN 107 CO -0.23 -0.13 0.27 0.00 -0.67 0.00 0.00 178.83 178.07 2qqy h ALA 108 N 0.91 0.59 -0.22 3.87 0.00 -0.46 -2.35 119.26 121.59 2qqy h ALA 108 Ca 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.02 2qqy h ALA 108 Cb 0.50 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 2qqy h ALA 108 CO -0.50 0.09 0.14 0.00 0.00 0.00 0.00 179.25 178.98 2qqy h ALA 109 N 1.12 0.28 -0.33 0.00 0.00 0.28 -2.30 119.26 118.32 2qqy h ALA 109 Ca 0.16 -0.02 0.10 0.00 0.00 0.00 0.00 54.91 55.15 2qqy h ALA 109 Cb 0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 2qqy h ALA 109 CO -0.03 -0.23 0.27 -0.91 0.00 0.00 0.00 179.25 178.35 2qqy h ASN 110 N 0.29 0.00 -0.55 0.00 2.35 -0.47 0.13 115.58 117.34 2qqy h ASN 110 Ca 0.08 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.83 2qqy h ASN 110 Cb -0.02 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.35 2qqy h ASN 110 CO -0.02 0.00 0.00 0.18 -1.65 0.00 0.00 177.43 175.94 2qqy n LEU 111 N -4.17 3.88 -1.98 1.61 4.77 -0.90 -5.10 117.00 115.11 2qqy n LEU 111 Ca 0.05 -1.95 0.00 0.00 -0.03 0.00 0.00 56.01 54.08 2qqy n LEU 111 Cb 0.44 -0.50 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 2qqy n LEU 111 CO 0.33 0.70 -0.39 0.59 -1.33 0.00 0.00 177.39 177.29 2qqy n ASN 112 N 0.95 -7.38 0.21 -1.43 3.02 0.46 -5.06 115.26 106.04 2qqy n ASN 112 Ca 0.21 1.34 0.00 0.00 -0.03 0.00 0.00 54.58 56.10 2qqy n ASN 112 Cb 0.72 -4.47 0.00 0.00 -0.61 0.00 0.00 39.78 35.42 2qqy n ASN 112 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 2qqy n THR 114 N 1.64 0.00 -0.35 3.41 -1.04 -1.26 -5.03 114.28 111.65 2qqy n THR 114 Ca 0.00 0.00 0.07 0.00 -2.04 0.00 0.00 64.05 62.08 2qqy n THR 114 Cb 0.00 -0.15 0.23 0.00 -1.82 0.00 0.00 70.33 68.60 2qqy n THR 114 CO 0.00 0.00 0.00 -0.08 -0.64 0.00 0.00 175.07 174.35 2qqy h GLU 115 N 0.00 0.93 -0.31 -2.82 4.22 -1.99 -1.70 114.58 112.90 2qqy h GLU 115 Ca 0.00 -0.06 -0.14 0.00 0.08 0.00 0.00 59.36 59.24 2qqy h GLU 115 Cb 0.00 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 29.04 2qqy h GLU 115 CO 0.00 0.61 -0.36 1.25 -2.18 0.00 0.00 179.01 178.33 2qqy h LEU 116 N 0.96 0.85 -0.32 1.64 5.85 -1.97 -1.51 115.31 120.80 2qqy h LEU 116 Ca 0.49 -0.48 0.04 0.00 0.84 0.00 0.00 57.88 58.76 2qqy h LEU 116 Cb 0.49 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.24 2qqy h LEU 116 CO -0.27 1.17 0.11 0.58 -0.34 0.00 0.00 178.44 179.69 2qqy h VAL 117 N 0.56 0.91 -0.70 1.05 2.07 -1.82 0.12 116.25 118.44 2qqy h VAL 117 Ca 0.04 -0.09 0.04 0.00 0.82 0.00 0.00 66.70 67.52 2qqy h VAL 117 Cb 0.95 0.64 -0.05 0.00 -1.52 0.00 0.00 31.29 31.30 2qqy h VAL 117 CO 0.09 0.05 0.42 0.58 0.02 0.00 0.00 177.57 178.72 2qqy h VAL 118 N 0.25 1.04 -0.26 2.57 2.07 -1.25 0.10 116.25 120.78 2qqy h VAL 118 Ca 0.15 -0.27 -0.17 0.00 0.82 0.00 0.00 66.70 67.22 2qqy h VAL 118 Cb 0.12 0.17 -0.00 0.00 -1.52 0.00 0.00 31.29 30.06 2qqy h VAL 118 CO -0.15 0.15 -0.52 0.50 0.02 0.00 0.00 177.57 177.57 2qqy h LYS 119 N 0.80 0.75 -0.51 1.57 1.63 -1.02 -1.43 116.57 118.36 2qqy h LYS 119 Ca 0.30 -0.46 -0.11 0.00 -0.85 0.00 0.00 60.65 59.52 2qqy h LYS 119 Cb 0.10 0.05 -0.02 0.00 -0.60 0.00 0.00 32.23 31.76 2qqy h LYS 119 CO -0.14 1.09 -0.12 -0.07 -3.45 0.00 0.00 179.45 176.76 2qqy h LEU 120 N 0.59 0.95 -0.51 5.20 3.38 -0.23 -2.91 115.31 121.78 2qqy h LEU 120 Ca 0.02 -0.31 0.03 0.00 0.09 0.00 0.00 57.88 57.71 2qqy h LEU 120 Cb 1.10 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 41.55 2qqy h LEU 120 CO 0.11 1.07 0.28 -0.33 0.09 0.00 0.00 178.44 179.67 2qqy h GLU 121 N 0.85 0.54 -0.67 1.13 5.08 -0.73 0.10 114.58 120.89 2qqy h GLU 121 Ca 0.13 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 2qqy h GLU 121 Cb 0.66 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.79 2qqy h GLU 121 CO 0.05 0.36 0.00 -0.25 -1.00 0.00 0.00 179.01 178.16 2qqy n ASP 122 N -4.84 0.24 0.00 1.42 10.43 -0.55 -1.02 116.55 122.24 2qqy n ASP 122 Ca 0.04 -0.30 0.00 0.00 2.57 0.00 0.00 54.79 57.10 2qqy n ASP 122 Cb 0.11 -0.08 0.00 0.00 1.84 0.00 0.00 41.12 42.99 2qqy n ASP 122 CO 0.00 0.00 0.00 -0.38 -1.07 0.00 0.00 177.20 175.75 2qqy n ILE 124 N 0.58 0.00 0.05 0.53 5.41 0.35 -0.53 119.36 125.74 2qqy n ILE 124 Ca 0.00 0.00 -0.12 0.00 1.00 0.00 0.00 62.75 63.63 2qqy n ILE 124 Cb 0.05 0.00 -0.08 0.00 -0.71 0.00 0.00 39.64 38.90 2qqy n ILE 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2qqy h ALA 125 N 0.00 -0.05 -0.50 -1.39 0.00 -1.32 -0.26 119.26 115.74 2qqy h ALA 125 Ca 0.00 -0.05 0.05 0.00 0.00 0.00 0.00 54.91 54.91 2qqy h ALA 125 Cb 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.76 2qqy h ALA 125 CO 0.00 -0.48 0.25 0.22 0.00 0.00 0.00 179.25 179.23 2qqy h ASP 126 N -0.13 0.35 0.48 0.00 3.58 -1.07 -0.93 116.42 118.70 2qqy h ASP 126 Ca -0.00 0.03 -0.13 0.00 0.42 0.00 0.00 57.03 57.35 2qqy h ASP 126 Cb 0.12 -0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.12 2qqy h ASP 126 CO 0.01 0.24 -0.58 -0.33 -2.88 0.00 0.00 179.24 175.70 2qqy h GLU 127 N 0.48 0.10 -0.54 0.28 4.39 -1.76 -2.66 114.58 114.88 2qqy h GLU 127 Ca 0.22 -0.07 -0.11 0.00 0.34 0.00 0.00 59.36 59.74 2qqy h GLU 127 Cb 0.14 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.78 2qqy h GLU 127 CO -0.16 0.65 -0.10 1.15 -1.16 0.00 0.00 179.01 179.39 2qqy h THR 128 N 0.08 1.27 -0.38 1.13 2.02 -0.77 -2.60 112.91 113.65 2qqy h THR 128 Ca -0.00 -1.25 0.08 0.00 0.77 0.00 0.00 66.41 66.00 2qqy h THR 128 Cb 1.04 0.97 -0.08 0.00 -1.74 0.00 0.00 68.15 68.34 2qqy h THR 128 CO 0.08 0.44 -0.15 0.78 0.37 0.00 0.00 175.52 177.04 2qqy h ASN 129 N 0.89 -0.52 0.00 4.18 2.35 -0.99 -0.67 115.58 120.82 2qqy h ASN 129 Ca 0.14 0.13 0.00 0.00 -0.55 0.00 0.00 56.30 56.03 2qqy h ASN 129 Cb 0.66 0.30 0.00 0.00 0.05 0.00 0.00 38.32 39.34 2qqy h ASN 129 CO 0.05 -0.19 0.00 1.41 -1.65 0.00 0.00 177.43 177.05 2qqy n HIS 130 N -5.34 0.00 0.00 1.19 8.25 -0.98 -1.86 115.22 116.48 2qqy n HIS 130 Ca 0.02 -0.03 0.00 0.00 -0.26 0.00 0.00 57.72 57.45 2qqy n HIS 130 Cb 0.25 -0.06 0.00 0.00 1.12 0.00 0.00 29.99 31.31 2qqy n HIS 130 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 2qqy n GLU 132 N 0.59 0.00 -0.09 -0.41 1.02 -0.26 -1.54 120.64 119.94 2qqy n GLU 132 Ca 0.00 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.02 2qqy n GLU 132 Cb 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.44 2qqy n GLU 132 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 2qqy h GLU 133 N 0.00 0.52 -1.00 3.49 4.57 -1.62 -2.30 114.58 118.24 2qqy h GLU 133 Ca 0.00 -0.20 0.05 0.00 -1.18 0.00 0.00 59.36 58.03 2qqy h GLU 133 Cb 0.00 -0.03 -0.06 0.00 -0.16 0.00 0.00 28.75 28.50 2qqy h GLU 133 CO 0.00 0.73 0.65 -0.07 -1.18 0.00 0.00 179.01 179.14 2qqy h LEU 134 N 0.28 1.06 -1.15 1.64 3.38 -1.56 0.02 115.31 118.98 2qqy h LEU 134 Ca 0.07 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 2qqy h LEU 134 Cb 0.54 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 41.02 2qqy h LEU 134 CO 0.03 0.70 0.46 0.44 0.09 0.00 0.00 178.44 180.16 2qqy h ASP 135 N 1.22 0.93 -0.25 -0.43 3.32 -1.80 0.75 116.42 120.16 2qqy h ASP 135 Ca 0.42 -0.05 -0.05 0.00 0.02 0.00 0.00 57.03 57.36 2qqy h ASP 135 Cb 0.09 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.40 2qqy h ASP 135 CO -0.15 0.71 -0.04 0.03 -1.72 0.00 0.00 179.24 178.07 2qqy h ARG 136 N 1.07 0.47 -1.00 3.56 3.08 -0.65 -0.46 114.38 120.44 2qqy h ARG 136 Ca 0.28 -0.17 0.04 0.00 0.07 0.00 0.00 59.98 60.20 2qqy h ARG 136 Cb -0.04 -0.03 -0.06 0.00 0.08 0.00 0.00 29.97 29.92 2qqy h ARG 136 CO -0.05 0.68 0.65 -0.07 -1.07 0.00 0.00 179.97 180.11 2qqy h LEU 137 N 0.22 1.08 -0.19 3.04 3.38 -0.70 -3.06 115.31 119.07 2qqy h LEU 137 Ca 0.06 -0.01 -0.15 0.00 0.09 0.00 0.00 57.88 57.87 2qqy h LEU 137 Cb 0.50 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.99 2qqy h LEU 137 CO 0.02 0.72 -0.74 -0.07 0.09 0.00 0.00 178.44 178.47 2qqy h LEU 138 N 1.24 0.00 -1.37 1.67 3.38 -0.68 -3.51 115.31 116.04 2qqy h LEU 138 Ca 0.41 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.38 2qqy h LEU 138 Cb 0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.79 2qqy h LEU 138 CO -0.14 0.74 0.00 0.59 0.09 0.00 0.00 178.44 179.72