#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qqy s LYS 1 N 0.00 0.67 -0.21 3.17 2.20 -1.26 -4.97 119.74 119.34 1qqy s LYS 1 Ca 0.00 0.97 -0.01 0.00 -0.36 0.00 0.00 55.97 56.57 1qqy s LYS 1 Cb 0.00 0.23 0.06 0.00 -1.51 0.00 0.00 37.83 36.61 1qqy s LYS 1 CO 0.00 -0.12 -0.01 0.42 -0.36 0.00 0.00 175.35 175.29 1qqy s ILE 2 N 0.90 0.97 0.85 5.43 1.01 -1.26 -1.83 121.20 127.26 1qqy s ILE 2 Ca -0.05 -0.83 -0.11 0.00 0.00 0.00 0.00 60.65 59.67 1qqy s ILE 2 Cb -0.05 -1.36 0.10 0.00 0.01 0.00 0.00 42.46 41.17 1qqy s ILE 2 CO -0.08 -0.14 1.10 -0.36 0.00 0.00 0.00 174.94 175.46 1qqy s PHE 3 N 1.66 2.31 0.26 3.97 0.40 -0.59 -4.99 117.98 121.00 1qqy s PHE 3 Ca -0.03 1.46 0.07 0.00 -0.60 0.00 0.00 56.93 57.83 1qqy s PHE 3 Cb -0.18 -3.13 -0.03 0.00 0.51 0.00 0.00 43.02 40.19 1qqy s PHE 3 CO -0.07 -2.23 0.26 -1.54 0.70 0.00 0.00 175.22 172.34 1qqy s SER 4 N -3.28 5.71 0.16 1.36 1.04 -1.26 -4.80 113.70 112.63 1qqy s SER 4 Ca 0.63 -0.20 -0.22 0.00 0.48 0.00 0.00 55.95 56.64 1qqy s SER 4 Cb -0.18 -1.46 0.05 0.00 0.10 0.00 0.00 66.02 64.52 1qqy s SER 4 CO 0.57 -0.10 1.62 0.50 0.98 0.00 0.00 173.24 176.81 1qqy h LYS 5 N 1.36 -0.23 -0.33 4.02 3.64 -1.99 -1.94 116.57 121.11 1qqy h LYS 5 Ca -0.49 0.02 -0.10 0.00 -1.27 0.00 0.00 60.65 58.80 1qqy h LYS 5 Cb 1.24 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 33.10 1qqy h LYS 5 CO 0.60 -0.15 -0.23 0.00 -2.27 0.00 0.00 179.45 177.40 1qqy h GLU 7 N 0.56 0.87 -0.59 0.00 4.81 -1.92 -1.09 114.58 117.22 1qqy h GLU 7 Ca 0.08 -0.17 -0.06 0.00 -0.13 0.00 0.00 59.36 59.08 1qqy h GLU 7 Cb 0.70 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.92 1qqy h GLU 7 CO 0.05 0.76 0.12 1.25 -0.73 0.00 0.00 179.01 180.46 1qqy h LEU 8 N 0.79 0.92 -0.61 1.64 6.46 -1.11 -1.92 115.31 121.49 1qqy h LEU 8 Ca 0.19 -0.25 0.04 0.00 -0.12 0.00 0.00 57.88 57.74 1qqy h LEU 8 Cb 0.22 -0.24 -0.05 0.00 -0.73 0.00 0.00 40.66 39.87 1qqy h LEU 8 CO -0.01 0.93 0.34 0.00 -0.62 0.00 0.00 178.44 179.08 1qqy h ALA 9 N 1.02 0.79 -0.40 1.25 0.00 -0.86 0.68 119.26 121.75 1qqy h ALA 9 Ca 0.18 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1qqy h ALA 9 Cb 0.39 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 1qqy h ALA 9 CO 0.01 0.04 0.20 0.00 0.00 0.00 0.00 179.25 179.49 1qqy h ARG 10 N 0.66 0.56 -0.20 0.00 3.08 -0.96 -0.15 114.38 117.37 1qqy h ARG 10 Ca 0.26 -0.08 -0.00 0.00 0.07 0.00 0.00 59.98 60.23 1qqy h ARG 10 Cb 0.11 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.05 1qqy h ARG 10 CO -0.15 0.48 0.12 -0.22 -1.07 0.00 0.00 179.97 179.14 1qqy h LYS 11 N 0.50 0.27 -0.43 0.04 1.63 -0.83 -1.78 116.57 115.96 1qqy h LYS 11 Ca 0.14 -0.02 -0.10 0.00 -0.85 0.00 0.00 60.65 59.81 1qqy h LYS 11 Cb 0.10 -0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.65 1qqy h LYS 11 CO -0.02 0.21 -0.15 -0.07 -3.45 0.00 0.00 179.45 175.97 1qqy h LEU 12 N 0.24 0.81 -1.02 5.20 3.38 -0.73 -2.67 115.31 120.53 1qqy h LEU 12 Ca 0.07 -0.26 -0.02 0.00 0.09 0.00 0.00 57.88 57.76 1qqy h LEU 12 Cb 0.01 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.51 1qqy h LEU 12 CO -0.01 0.97 0.40 0.50 0.09 0.00 0.00 178.44 180.38 1qqy h LYS 13 N 0.72 1.09 0.00 1.13 3.64 -0.84 -1.66 116.57 120.65 1qqy h LYS 13 Ca 0.11 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1qqy h LYS 13 Cb 0.66 -0.21 0.00 0.00 -0.41 0.00 0.00 32.23 32.27 1qqy h LYS 13 CO 0.05 0.82 0.00 0.66 -2.27 0.00 0.00 179.45 178.70 1qqy h SER 14 N 1.09 0.00 -0.58 4.20 4.64 -1.00 -2.24 113.55 119.66 1qqy h SER 14 Ca 0.27 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.59 1qqy h SER 14 Cb 0.07 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.16 1qqy h SER 14 CO -0.04 0.00 0.00 0.23 -0.87 0.00 0.00 176.83 176.15 1qqy n MET 15 N -2.82 4.26 -2.27 4.77 2.81 -0.70 -4.95 117.12 118.21 1qqy n MET 15 Ca 0.01 -3.02 -0.13 0.00 -1.81 0.00 0.00 57.70 52.74 1qqy n MET 15 Cb 0.26 -2.07 -0.01 0.00 -0.71 0.00 0.00 33.22 30.69 1qqy n MET 15 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1qqy n GLY 16 N 0.76 -0.18 0.15 3.03 0.00 -0.84 -4.94 105.19 103.17 1qqy n GLY 16 Ca 0.26 -0.32 0.05 0.00 0.00 0.00 0.00 46.02 46.02 1qqy n GLY 16 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1qqy h MET 17 N -0.04 0.00 -6.12 1.61 2.86 -1.52 -3.40 114.93 108.33 1qqy h MET 17 Ca -0.32 0.00 -0.56 0.00 -2.06 0.00 0.00 59.70 56.77 1qqy h MET 17 Cb 1.23 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.87 1qqy h MET 17 CO 0.37 0.30 1.36 0.34 1.06 0.00 0.00 176.91 180.34 1qqy s ASP 18 N -6.20 5.59 0.00 1.22 2.15 -1.26 -1.59 116.67 116.58 1qqy s ASP 18 Ca 0.03 1.25 0.00 0.00 0.43 0.00 0.00 52.55 54.26 1qqy s ASP 18 Cb 0.07 -2.52 0.00 0.00 -0.30 0.00 0.00 42.92 40.17 1qqy s ASP 18 CO 0.74 -1.96 0.00 0.61 -0.17 0.00 0.00 175.17 174.39 1qqy n GLY 19 N 5.58 0.75 3.67 2.66 0.00 0.23 -4.86 105.19 113.22 1qqy n GLY 19 Ca 0.25 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.85 1qqy n GLY 19 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1qqy s PHE 20 N -2.52 1.63 -1.97 1.61 5.36 -0.62 -0.93 117.98 120.54 1qqy s PHE 20 Ca 0.00 -0.21 0.00 0.00 -0.96 0.00 0.00 56.93 55.76 1qqy s PHE 20 Cb 0.00 -4.15 0.00 0.00 -0.34 0.00 0.00 43.02 38.53 1qqy s PHE 20 CO 0.00 -5.01 0.00 1.58 -1.46 0.00 0.00 175.22 170.33 1qqy n HIS 21 N 7.04 -0.57 -0.75 10.12 -0.00 -1.26 -1.66 115.22 128.14 1qqy n HIS 21 Ca 0.19 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.37 1qqy n HIS 21 Cb 0.41 -3.77 0.00 0.00 -0.12 0.00 0.00 29.99 26.51 1qqy n HIS 21 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1qqy n GLY 22 N -0.76 0.84 3.62 1.57 0.00 -0.11 -5.03 105.19 105.32 1qqy n GLY 22 Ca -0.23 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.41 1qqy n GLY 22 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1qqy s TYR 23 N -3.27 3.27 0.83 1.61 2.02 -0.66 -4.88 117.35 116.25 1qqy s TYR 23 Ca 0.00 0.31 -0.11 0.00 -0.37 0.00 0.00 57.07 56.90 1qqy s TYR 23 Cb 0.00 -2.45 0.09 0.00 -0.40 0.00 0.00 41.96 39.20 1qqy s TYR 23 CO 0.00 -0.12 1.10 -1.54 -1.57 0.00 0.00 175.55 173.42 1qqy s SER 24 N 1.49 3.96 0.27 2.29 1.04 -1.26 -0.60 113.70 120.89 1qqy s SER 24 Ca 0.12 1.88 -0.01 0.00 0.48 0.00 0.00 55.95 58.41 1qqy s SER 24 Cb -0.15 -2.50 0.47 0.00 0.10 0.00 0.00 66.02 63.94 1qqy s SER 24 CO 0.09 -2.39 1.85 0.25 0.98 0.00 0.00 173.24 174.02 1qqy h LEU 25 N -1.38 0.95 -1.03 2.42 5.85 -1.89 -1.37 115.31 118.86 1qqy h LEU 25 Ca -0.44 0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.36 1qqy h LEU 25 Cb 1.25 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 42.05 1qqy h LEU 25 CO 0.49 0.56 0.64 0.00 -0.34 0.00 0.00 178.44 179.79 1qqy h ALA 26 N 1.49 1.40 -0.64 1.25 0.00 -1.93 -1.53 119.26 119.29 1qqy h ALA 26 Ca 0.46 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.28 1qqy h ALA 26 Cb 0.33 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1qqy h ALA 26 CO -0.22 0.47 0.20 -0.91 0.00 0.00 0.00 179.25 178.79 1qqy h ASN 27 N 1.19 0.94 -0.42 0.00 2.35 -1.61 -0.12 115.58 117.92 1qqy h ASN 27 Ca 0.41 -0.21 -0.04 0.00 -0.55 0.00 0.00 56.30 55.91 1qqy h ASN 27 Cb 0.11 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.22 1qqy h ASN 27 CO -0.15 0.90 0.08 -0.50 -1.65 0.00 0.00 177.43 176.12 1qqy h TRP 28 N 0.93 0.72 -0.41 1.19 4.06 -1.19 -1.74 115.95 119.50 1qqy h TRP 28 Ca 0.21 -0.09 -0.14 0.00 2.06 0.00 0.00 58.89 60.92 1qqy h TRP 28 Cb 0.30 -0.20 -0.01 0.00 -1.00 0.00 0.00 29.16 28.25 1qqy h TRP 28 CO 0.02 0.69 -0.31 0.28 -3.56 0.00 0.00 178.44 175.55 1qqy h VAL 29 N 0.54 1.27 -0.52 1.49 2.07 -1.19 -2.56 116.25 117.35 1qqy h VAL 29 Ca 0.13 -1.48 -0.07 0.00 0.82 0.00 0.00 66.70 66.10 1qqy h VAL 29 Cb 0.34 1.28 -0.02 0.00 -1.52 0.00 0.00 31.29 31.37 1qqy h VAL 29 CO 0.00 0.50 0.04 0.00 0.02 0.00 0.00 177.57 178.14 1qqy h MET 31 N 0.79 0.83 -0.57 0.00 -1.53 -1.13 -2.03 114.93 111.29 1qqy h MET 31 Ca 0.16 -0.09 -0.08 0.00 -3.44 0.00 0.00 59.70 56.24 1qqy h MET 31 Cb 0.41 -0.16 -0.02 0.00 -0.55 0.00 0.00 31.60 31.28 1qqy h MET 31 CO 0.01 0.63 0.03 0.00 0.14 0.00 0.00 176.91 177.72 1qqy h ALA 32 N 1.16 0.77 -0.65 0.39 0.00 -1.03 0.54 119.26 120.43 1qqy h ALA 32 Ca 0.21 -0.29 0.02 0.00 0.00 0.00 0.00 54.91 54.86 1qqy h ALA 32 Cb 0.04 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 17.57 1qqy h ALA 32 CO -0.03 0.57 0.41 1.49 0.00 0.00 0.00 179.25 181.69 1qqy h GLU 33 N 0.88 0.78 0.00 0.00 4.81 -0.69 -1.40 114.58 118.97 1qqy h GLU 33 Ca 0.16 -0.05 -0.15 0.00 -0.13 0.00 0.00 59.36 59.20 1qqy h GLU 33 Cb 0.51 -0.18 -0.02 0.00 0.63 0.00 0.00 28.75 29.69 1qqy h GLU 33 CO 0.02 0.52 -1.07 1.88 -0.73 0.00 0.00 179.01 179.63 1qqy h TYR 34 N 0.81 0.00 0.06 0.92 0.05 -1.25 -1.03 116.97 116.53 1qqy h TYR 34 Ca 0.26 0.00 -0.18 0.00 0.05 0.00 0.00 58.73 58.86 1qqy h TYR 34 Cb 0.00 0.00 0.02 0.00 1.01 0.00 0.00 36.73 37.76 1qqy h TYR 34 CO -0.05 0.59 -0.73 0.93 -1.05 0.00 0.00 178.16 177.85 1qqy h GLU 35 N 0.00 0.40 0.00 4.88 4.39 -0.82 -3.42 114.58 120.00 1qqy h GLU 35 Ca -0.10 -0.50 0.00 0.00 0.34 0.00 0.00 59.36 59.10 1qqy h GLU 35 Cb 1.54 0.16 0.00 0.00 -0.10 0.00 0.00 28.75 30.35 1qqy h GLU 35 CO 0.06 1.18 0.00 -1.13 -1.16 0.00 0.00 179.01 177.96 1qqy n SER 36 N -4.15 0.33 -3.76 1.42 3.41 -0.59 -4.88 113.62 105.40 1qqy n SER 36 Ca -0.12 -0.82 -0.26 0.00 -0.26 0.00 0.00 58.87 57.41 1qqy n SER 36 Cb 0.75 0.10 0.05 0.00 -0.26 0.00 0.00 64.21 64.85 1qqy n SER 36 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1qqy n ASN 37 N -0.10 -4.54 -0.93 4.04 4.05 -0.39 -2.47 115.26 114.93 1qqy n ASN 37 Ca 0.00 -0.71 -0.12 0.00 0.45 0.00 0.00 54.58 54.20 1qqy n ASN 37 Cb 0.11 -4.33 -0.05 0.00 1.23 0.00 0.00 39.78 36.74 1qqy n ASN 37 CO 0.00 0.00 0.00 0.49 -3.05 0.00 0.00 177.26 174.70 1qqy n PHE 38 N -4.69 0.00 -3.16 1.20 3.72 -1.18 -4.86 117.46 108.50 1qqy n PHE 38 Ca -0.04 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 56.94 1qqy n PHE 38 Cb 0.57 -2.54 -0.07 0.00 -0.94 0.00 0.00 39.48 36.50 1qqy n PHE 38 CO 0.00 0.00 0.00 1.21 -0.05 0.00 0.00 176.76 177.92 1qqy s ASN 39 N -2.59 6.39 0.57 4.37 3.84 -1.03 -1.54 114.94 124.95 1qqy s ASN 39 Ca 0.00 0.09 0.34 0.00 0.21 0.00 0.00 52.86 53.51 1qqy s ASN 39 Cb 0.00 -2.31 1.66 0.00 -0.55 0.00 0.00 41.25 40.06 1qqy s ASN 39 CO 0.00 -0.55 2.11 0.71 -2.79 0.00 0.00 177.10 176.58 1qqy h THR 40 N 5.65 0.21 -0.56 -5.21 1.35 -1.70 -2.38 112.91 110.26 1qqy h THR 40 Ca -0.27 -0.41 0.00 0.00 -0.55 0.00 0.00 66.41 65.18 1qqy h THR 40 Cb 1.12 1.33 0.00 0.00 -1.73 0.00 0.00 68.15 68.87 1qqy h THR 40 CO 0.81 0.05 0.00 0.00 -0.25 0.00 0.00 175.52 176.13 1qqy n GLN 41 N -3.28 4.25 -1.78 4.72 3.00 -1.26 -3.95 117.38 119.08 1qqy n GLN 41 Ca -0.01 -3.02 -0.41 0.00 -0.01 0.00 0.00 57.00 53.55 1qqy n GLN 41 Cb 0.23 -2.08 -0.00 0.00 0.00 0.00 0.00 30.24 28.39 1qqy n GLN 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1qqy s ALA 42 N -2.43 3.58 -0.13 -1.58 0.00 -0.90 -4.80 121.76 115.50 1qqy s ALA 42 Ca 0.52 1.59 -0.05 0.00 0.00 0.00 0.00 51.96 54.02 1qqy s ALA 42 Cb 0.37 -3.62 0.06 0.00 0.00 0.00 0.00 23.12 19.94 1qqy s ALA 42 CO 0.18 -1.08 0.26 0.12 0.00 0.00 0.00 175.76 175.24 1qqy s PHE 43 N -1.09 -0.41 -0.34 0.00 5.36 -1.26 -0.75 117.98 119.48 1qqy s PHE 43 Ca 0.53 0.95 -0.07 0.00 -0.96 0.00 0.00 56.93 57.39 1qqy s PHE 43 Cb -0.47 -0.02 0.04 0.00 -0.34 0.00 0.00 43.02 42.23 1qqy s PHE 43 CO 0.63 -0.34 0.11 1.21 -1.46 0.00 0.00 175.22 175.38 1qqy s ASN 44 N 2.22 5.34 0.05 6.13 3.04 -0.54 -4.97 114.94 126.21 1qqy s ASN 44 Ca -0.01 -1.13 -0.24 0.00 0.04 0.00 0.00 52.86 51.52 1qqy s ASN 44 Cb -0.12 -1.88 -0.12 0.00 -1.54 0.00 0.00 41.25 37.59 1qqy s ASN 44 CO -0.09 -0.33 1.37 1.23 -3.04 0.00 0.00 177.10 176.24 1qqy h GLY 45 N 8.23 -1.00 -7.51 1.21 0.00 -1.88 -0.47 103.07 101.65 1qqy h GLY 45 Ca -0.23 0.41 -0.69 0.00 0.00 0.00 0.00 47.33 46.82 1qqy h GLY 45 CO 0.61 -0.34 -0.56 0.50 0.00 0.00 0.00 176.54 176.75 1qqy s ARG 46 N -4.89 1.96 0.28 4.80 1.81 -1.26 -3.84 118.95 117.81 1qqy s ARG 46 Ca -0.12 -1.87 -0.05 0.00 -1.72 0.00 0.00 55.73 51.97 1qqy s ARG 46 Cb 0.02 -3.54 0.07 0.00 -0.45 0.00 0.00 34.95 31.04 1qqy s ARG 46 CO 0.39 -1.06 0.37 -1.71 -0.68 0.00 0.00 175.30 172.61 1qqy n ASN 47 N 4.49 -0.04 0.11 0.23 4.05 -0.52 -4.83 115.26 118.74 1qqy n ASN 47 Ca -0.01 -1.11 0.05 0.00 0.45 0.00 0.00 54.58 53.96 1qqy n ASN 47 Cb 0.41 -0.29 0.28 0.00 1.23 0.00 0.00 39.78 41.41 1qqy n ASN 47 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 177.26 173.01 1qqy n SER 48 N -3.26 0.27 -4.50 1.20 7.64 -1.26 -4.40 113.62 109.31 1qqy n SER 48 Ca 0.05 0.53 -0.25 0.00 1.01 0.00 0.00 58.87 60.21 1qqy n SER 48 Cb 0.16 -0.52 -0.10 0.00 -1.01 0.00 0.00 64.21 62.74 1qqy n SER 48 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1qqy s ASN 49 N -3.30 3.64 0.00 6.43 0.02 -1.26 -4.96 114.94 115.51 1qqy s ASN 49 Ca -0.01 -1.10 0.00 0.00 -1.02 0.00 0.00 52.86 50.73 1qqy s ASN 49 Cb 0.03 -0.32 0.00 0.00 0.02 0.00 0.00 41.25 40.98 1qqy s ASN 49 CO 0.09 -0.06 0.10 0.61 0.02 0.00 0.00 177.10 177.86 1qqy n GLY 50 N -0.69 0.01 3.97 0.66 0.00 -1.26 -4.64 105.19 103.23 1qqy n GLY 50 Ca -0.05 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.71 1qqy n GLY 50 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1qqy s SER 51 N -1.45 3.80 0.09 1.61 1.04 -1.26 -4.87 113.70 112.65 1qqy s SER 51 Ca 0.00 -0.12 0.03 0.00 0.48 0.00 0.00 55.95 56.34 1qqy s SER 51 Cb 0.00 -0.11 -0.04 0.00 0.10 0.00 0.00 66.02 65.98 1qqy s SER 51 CO 0.00 -2.25 -0.09 -0.44 0.98 0.00 0.00 173.24 171.44 1qqy s SER 52 N -4.81 1.30 -0.10 7.02 0.01 -1.25 -1.44 113.70 114.43 1qqy s SER 52 Ca 0.70 -0.83 -0.01 0.00 1.31 0.00 0.00 55.95 57.12 1qqy s SER 52 Cb -0.04 0.03 -0.03 0.00 0.21 0.00 0.00 66.02 66.19 1qqy s SER 52 CO 0.48 -0.31 -0.05 -1.81 0.41 0.00 0.00 173.24 171.96 1qqy s ASP 53 N -2.50 4.74 -0.05 2.44 1.01 -0.19 -1.29 116.67 120.84 1qqy s ASP 53 Ca 0.05 -0.05 0.06 0.00 0.71 0.00 0.00 52.55 53.32 1qqy s ASP 53 Cb -0.02 -1.45 -0.01 0.00 1.01 0.00 0.00 42.92 42.46 1qqy s ASP 53 CO -0.01 0.29 -0.23 -0.31 0.21 0.00 0.00 175.17 175.11 1qqy s TYR 54 N -0.35 2.21 0.01 4.23 1.51 -0.02 -1.47 117.35 123.48 1qqy s TYR 54 Ca 0.05 -0.60 0.00 0.00 -1.01 0.00 0.00 57.07 55.51 1qqy s TYR 54 Cb -0.12 -1.45 0.00 0.00 -0.11 0.00 0.00 41.96 40.27 1qqy s TYR 54 CO 0.02 -0.16 0.00 0.41 -1.11 0.00 0.00 175.55 174.71 1qqy n GLY 55 N 2.88 -2.01 0.32 0.71 0.00 0.07 -1.68 105.19 105.47 1qqy n GLY 55 Ca -0.17 -1.40 0.16 0.00 0.00 0.00 0.00 46.02 44.61 1qqy n GLY 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1qqy h ILE 56 N -0.06 0.54 -0.32 -0.61 2.10 -1.67 -1.00 117.51 116.50 1qqy h ILE 56 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.94 1qqy h ILE 56 Cb 0.06 0.91 0.00 0.00 -1.09 0.00 0.00 36.82 36.70 1qqy h ILE 56 CO 0.00 0.00 0.00 0.49 -1.08 0.00 0.00 178.15 177.56 1qqy n PHE 57 N -3.90 0.42 -3.93 2.19 3.72 -1.26 -4.21 117.46 110.49 1qqy n PHE 57 Ca -0.00 -0.39 -0.38 0.00 -0.05 0.00 0.00 57.45 56.62 1qqy n PHE 57 Cb 0.22 -0.02 0.02 0.00 -0.94 0.00 0.00 39.48 38.76 1qqy n PHE 57 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 176.76 177.75 1qqy n GLN 58 N 0.67 -0.89 -2.62 -1.08 1.13 -0.38 -4.89 117.38 109.32 1qqy n GLN 58 Ca 0.12 0.25 -0.42 0.00 -1.94 0.00 0.00 57.00 55.01 1qqy n GLN 58 Cb 0.42 -3.36 -0.03 0.00 0.11 0.00 0.00 30.24 27.38 1qqy n GLN 58 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1qqy s LEU 59 N -7.04 4.39 0.17 1.08 1.43 -0.68 -4.41 118.68 113.62 1qqy s LEU 59 Ca 0.42 1.80 -0.27 0.00 -1.03 0.00 0.00 54.13 55.05 1qqy s LEU 59 Cb -0.20 -3.58 -0.08 0.00 0.03 0.00 0.00 46.19 42.37 1qqy s LEU 59 CO 0.92 -0.30 0.83 0.21 0.23 0.00 0.00 176.35 178.25 1qqy s ASN 60 N 0.87 7.45 0.00 2.29 3.84 -1.26 -0.84 114.94 127.28 1qqy s ASN 60 Ca 0.53 1.71 0.20 0.00 0.21 0.00 0.00 52.86 55.52 1qqy s ASN 60 Cb -0.24 -2.53 1.06 0.00 -0.55 0.00 0.00 41.25 38.99 1qqy s ASN 60 CO 0.29 0.15 1.63 -1.54 -2.79 0.00 0.00 177.10 174.84 1qqy n SER 61 N 1.82 0.00 0.03 -4.21 3.41 -0.41 -1.56 113.62 112.70 1qqy n SER 61 Ca -0.04 -0.15 0.08 0.00 -0.26 0.00 0.00 58.87 58.51 1qqy n SER 61 Cb 0.48 -0.22 -0.10 0.00 -0.26 0.00 0.00 64.21 64.12 1qqy n SER 61 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 1qqy n LYS 62 N -1.22 0.64 0.00 4.33 4.81 -1.26 -4.43 118.16 121.02 1qqy n LYS 62 Ca 0.11 -0.01 0.00 0.00 -0.87 0.00 0.00 58.31 57.54 1qqy n LYS 62 Cb 0.14 -1.67 0.00 0.00 0.02 0.00 0.00 35.03 33.52 1qqy n LYS 62 CO 0.00 0.00 0.00 0.91 1.17 0.00 0.00 177.40 179.48 1qqy n TRP 63 N -2.54 0.00 -0.10 5.64 7.02 -1.17 -1.40 117.44 124.88 1qqy n TRP 63 Ca -0.06 0.00 -0.11 0.00 -1.02 0.00 0.00 57.50 56.31 1qqy n TRP 63 Cb 0.65 0.00 -0.15 0.00 -2.42 0.00 0.00 31.31 29.39 1qqy n TRP 63 CO 0.00 0.00 0.00 0.91 -2.02 0.00 0.00 177.69 176.58 1qqy n TRP 64 N -2.36 0.04 -4.10 -5.99 7.02 -0.60 -1.49 117.44 109.96 1qqy n TRP 64 Ca 0.00 0.01 -0.10 0.00 -1.02 0.00 0.00 57.50 56.40 1qqy n TRP 64 Cb 0.46 -1.01 -0.09 0.00 -2.42 0.00 0.00 31.31 28.25 1qqy n TRP 64 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1qqy s LYS 66 N -4.03 3.92 0.06 0.00 1.02 0.04 -4.47 119.74 116.28 1qqy s LYS 66 Ca 0.22 0.40 -0.08 0.00 0.02 0.00 0.00 55.97 56.53 1qqy s LYS 66 Cb 0.07 -3.04 -0.00 0.00 -0.52 0.00 0.00 37.83 34.33 1qqy s LYS 66 CO 0.01 0.57 0.16 -1.54 -0.92 0.00 0.00 175.35 173.62 1qqy s SER 67 N -1.53 0.12 0.14 2.83 1.04 -1.26 0.13 113.70 115.17 1qqy s SER 67 Ca 0.32 -0.53 0.23 0.00 0.48 0.00 0.00 55.95 56.45 1qqy s SER 67 Cb -0.15 0.29 0.90 0.00 0.10 0.00 0.00 66.02 67.15 1qqy s SER 67 CO 0.18 -0.60 1.71 0.59 0.98 0.00 0.00 173.24 176.09 1qqy n ASN 68 N 0.43 0.42 0.19 7.02 5.03 -1.26 -3.66 115.26 123.43 1qqy n ASN 68 Ca -0.17 0.57 0.04 0.00 0.87 0.00 0.00 54.58 55.89 1qqy n ASN 68 Cb 0.60 -0.67 0.37 0.00 -1.02 0.00 0.00 39.78 39.06 1qqy n ASN 68 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.26 175.71 1qqy h SER 69 N 0.00 0.00 -5.80 6.41 0.02 -2.00 -3.48 113.55 108.71 1qqy h SER 69 Ca 0.00 0.00 0.33 0.00 -0.84 0.00 0.00 61.79 61.28 1qqy h SER 69 Cb 0.45 0.00 -0.10 0.00 0.14 0.00 0.00 62.40 62.89 1qqy h SER 69 CO 0.00 0.37 0.86 -1.38 -1.14 0.00 0.00 176.83 175.54 1qqy s HIS 70 N -3.93 -0.02 0.67 3.45 -3.43 -1.24 -5.14 115.29 105.65 1qqy s HIS 70 Ca -0.02 -0.09 -0.15 0.00 -0.80 0.00 0.00 55.06 54.00 1qqy s HIS 70 Cb 0.13 0.55 0.01 0.00 -1.43 0.00 0.00 32.58 31.84 1qqy s HIS 70 CO 0.70 -0.27 1.12 -1.12 -2.00 0.00 0.00 174.74 173.17 1qqy s SER 71 N -3.24 4.98 0.04 7.38 0.01 -1.26 -4.45 113.70 117.15 1qqy s SER 71 Ca 0.19 2.03 -0.14 0.00 1.31 0.00 0.00 55.95 59.34 1qqy s SER 71 Cb 0.03 -2.55 0.02 0.00 0.21 0.00 0.00 66.02 63.73 1qqy s SER 71 CO -0.03 -1.72 0.32 -0.55 0.41 0.00 0.00 173.24 171.67 1qqy s SER 72 N -2.55 -0.15 0.44 2.44 0.15 -1.26 -4.67 113.70 108.09 1qqy s SER 72 Ca 0.67 -0.14 0.24 0.00 0.70 0.00 0.00 55.95 57.43 1qqy s SER 72 Cb -0.21 0.36 0.90 0.00 -1.71 0.00 0.00 66.02 65.37 1qqy s SER 72 CO 0.42 -0.61 1.82 0.00 1.20 0.00 0.00 173.24 176.07 1qqy h ALA 73 N 3.24 1.00 -6.86 5.45 0.00 -1.40 -3.47 119.26 117.22 1qqy h ALA 73 Ca -0.31 -0.19 -0.57 0.00 0.00 0.00 0.00 54.91 53.83 1qqy h ALA 73 Cb 1.20 -0.03 -0.16 0.00 0.00 0.00 0.00 17.79 18.79 1qqy h ALA 73 CO 0.45 0.26 -0.93 -1.71 0.00 0.00 0.00 179.25 177.32 1qqy n ASN 74 N -3.34 0.19 0.31 0.00 5.15 -1.06 -4.82 115.26 111.68 1qqy n ASN 74 Ca 0.00 -1.17 0.21 0.00 -0.60 0.00 0.00 54.58 53.02 1qqy n ASN 74 Cb 0.43 -2.18 1.03 0.00 -0.53 0.00 0.00 39.78 38.53 1qqy n ASN 74 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1qqy h ALA 75 N 0.82 1.00 -0.02 5.20 0.00 -1.22 -1.13 119.26 123.89 1qqy h ALA 75 Ca -0.64 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.27 1qqy h ALA 75 Cb 1.39 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.18 1qqy h ALA 75 CO 0.69 0.00 -0.05 0.00 0.00 0.00 0.00 179.25 179.89 1qqy n ASN 77 N 0.93 -5.87 -3.53 0.00 3.02 -0.43 -5.00 115.26 104.38 1qqy n ASN 77 Ca 0.15 -0.75 -0.10 0.00 -0.03 0.00 0.00 54.58 53.84 1qqy n ASN 77 Cb 0.53 -3.41 -0.04 0.00 -0.61 0.00 0.00 39.78 36.25 1qqy n ASN 77 CO 0.00 0.00 0.00 -0.51 -2.62 0.00 0.00 177.26 174.13 1qqy s ILE 78 N -3.20 0.00 0.16 2.41 2.07 -1.26 -5.06 121.20 116.31 1qqy s ILE 78 Ca 0.21 0.00 -0.30 0.00 -1.41 0.00 0.00 60.65 59.15 1qqy s ILE 78 Cb -0.08 -1.00 -0.07 0.00 0.13 0.00 0.00 42.46 41.44 1qqy s ILE 78 CO 0.84 0.00 1.10 -0.04 -1.91 0.00 0.00 174.94 174.93 1qqy s MET 79 N -2.14 4.58 0.43 3.50 -1.94 -1.26 -0.78 119.30 121.68 1qqy s MET 79 Ca 0.01 1.71 0.15 0.00 -1.71 0.00 0.00 55.69 55.84 1qqy s MET 79 Cb -0.01 -3.29 1.04 0.00 2.01 0.00 0.00 34.83 34.58 1qqy s MET 79 CO -0.03 0.04 1.96 0.00 -0.01 0.00 0.00 175.02 176.98 1qqy h SER 81 N 0.41 0.00 0.62 0.00 4.64 -1.92 0.10 113.55 117.40 1qqy h SER 81 Ca 0.31 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.63 1qqy h SER 81 Cb 0.65 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.74 1qqy h SER 81 CO -0.09 0.00 0.00 0.11 -0.87 0.00 0.00 176.83 175.98 1qqy h LYS 82 N 0.00 0.00 -0.43 4.77 1.79 -1.68 -1.89 116.57 119.13 1qqy h LYS 82 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1qqy h LYS 82 Cb 0.03 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.68 1qqy h LYS 82 CO 0.00 0.00 0.00 1.19 -1.08 0.00 0.00 179.45 179.56 1qqy n PHE 83 N -2.56 0.58 -0.28 -1.35 3.72 0.02 -3.92 117.46 113.68 1qqy n PHE 83 Ca 0.01 -0.28 0.07 0.00 -0.05 0.00 0.00 57.45 57.19 1qqy n PHE 83 Cb 0.20 -0.02 0.20 0.00 -0.94 0.00 0.00 39.48 38.93 1qqy n PHE 83 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 176.76 177.99 1qqy n LEU 84 N 0.70 3.24 -4.96 4.37 4.77 -0.71 -3.42 117.00 120.98 1qqy n LEU 84 Ca 0.14 -2.09 -0.22 0.00 -0.03 0.00 0.00 56.01 53.81 1qqy n LEU 84 Cb 0.37 -0.31 0.02 0.00 -2.33 0.00 0.00 43.42 41.17 1qqy n LEU 84 CO 0.10 0.77 0.31 -1.81 -1.33 0.00 0.00 177.39 175.43 1qqy s ASP 85 N -1.06 5.60 0.36 -1.43 1.01 -1.25 -4.55 116.67 115.36 1qqy s ASP 85 Ca 0.30 0.13 0.11 0.00 0.71 0.00 0.00 52.55 53.80 1qqy s ASP 85 Cb 0.17 -1.23 0.70 0.00 1.01 0.00 0.00 42.92 43.57 1qqy s ASP 85 CO 0.19 -0.87 1.83 0.44 0.21 0.00 0.00 175.17 176.96 1qqy h ASP 86 N 0.29 0.10 -3.43 0.27 3.32 -1.93 -3.42 116.42 111.62 1qqy h ASP 86 Ca -0.44 -0.03 -0.54 0.00 0.02 0.00 0.00 57.03 56.04 1qqy h ASP 86 Cb 1.27 -0.03 -0.03 0.00 0.22 0.00 0.00 39.33 40.76 1qqy h ASP 86 CO 0.55 0.41 0.28 0.21 -1.72 0.00 0.00 179.24 178.97 1qqy s ASN 87 N -6.92 7.28 -0.15 6.45 2.47 -1.26 -4.94 114.94 117.87 1qqy s ASN 87 Ca -0.04 1.54 0.16 0.00 0.42 0.00 0.00 52.86 54.95 1qqy s ASN 87 Cb 0.14 -2.52 0.49 0.00 -1.45 0.00 0.00 41.25 37.91 1qqy s ASN 87 CO 0.73 -0.16 1.39 2.30 -3.72 0.00 0.00 177.10 177.64 1qqy n ILE 88 N 3.56 2.10 -0.28 -5.21 -5.35 -1.26 -4.66 119.36 108.26 1qqy n ILE 88 Ca 0.03 -1.77 -0.03 0.00 -0.27 0.00 0.00 62.75 60.71 1qqy n ILE 88 Cb 0.51 -0.15 0.14 0.00 -1.74 0.00 0.00 39.64 38.40 1qqy n ILE 88 CO 0.00 0.00 0.00 0.44 -1.76 0.00 0.00 176.55 175.23 1qqy h ASP 89 N 1.76 1.02 -0.38 7.28 3.32 -1.97 -0.69 116.42 126.76 1qqy h ASP 89 Ca 0.00 -0.09 -0.15 0.00 0.02 0.00 0.00 57.03 56.82 1qqy h ASP 89 Cb 1.33 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 40.61 1qqy h ASP 89 CO 0.18 0.82 -0.34 0.44 -1.72 0.00 0.00 179.24 178.63 1qqy h ASP 90 N 1.14 0.96 -0.68 6.45 3.32 -1.92 -1.77 116.42 123.92 1qqy h ASP 90 Ca 0.29 -0.46 0.04 0.00 0.02 0.00 0.00 57.03 56.92 1qqy h ASP 90 Cb 0.03 -0.27 -0.05 0.00 0.22 0.00 0.00 39.33 39.26 1qqy h ASP 90 CO -0.05 1.21 0.41 0.44 -1.72 0.00 0.00 179.24 179.54 1qqy h ASP 91 N 0.71 0.65 -0.28 6.45 5.19 -1.74 -0.98 116.42 126.43 1qqy h ASP 91 Ca 0.07 0.01 -0.01 0.00 -0.62 0.00 0.00 57.03 56.48 1qqy h ASP 91 Cb 0.93 -0.13 -0.01 0.00 0.18 0.00 0.00 39.33 40.29 1qqy h ASP 91 CO 0.09 0.45 0.15 0.40 -3.12 0.00 0.00 179.24 177.20 1qqy h ILE 92 N 0.79 1.13 -0.95 0.35 2.04 -0.99 0.49 117.51 120.37 1qqy h ILE 92 Ca 0.28 -0.35 0.02 0.00 1.00 0.00 0.00 64.86 65.81 1qqy h ILE 92 Cb 0.07 0.85 -0.05 0.00 -0.74 0.00 0.00 36.82 36.95 1qqy h ILE 92 CO -0.13 0.13 0.63 0.00 0.00 0.00 0.00 178.15 178.78 1qqy h ALA 93 N 1.02 1.35 -0.30 1.87 0.00 -0.91 -1.43 119.26 120.86 1qqy h ALA 93 Ca 0.10 -0.06 -0.17 0.00 0.00 0.00 0.00 54.91 54.79 1qqy h ALA 93 Cb 0.08 -0.37 -0.00 0.00 0.00 0.00 0.00 17.79 17.49 1qqy h ALA 93 CO -0.02 0.59 -0.47 0.00 0.00 0.00 0.00 179.25 179.36 1qqy h ALA 95 N 0.82 1.46 -0.55 0.00 0.00 -0.26 -0.52 119.26 120.22 1qqy h ALA 95 Ca 0.03 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.80 1qqy h ALA 95 Cb 1.05 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 1qqy h ALA 95 CO 0.10 0.45 0.15 0.87 0.00 0.00 0.00 179.25 180.82 1qqy h LYS 96 N 0.80 0.83 -0.28 0.00 1.57 -1.17 -2.67 116.57 115.66 1qqy h LYS 96 Ca 0.21 -0.16 -0.14 0.00 -1.87 0.00 0.00 60.65 58.68 1qqy h LYS 96 Cb 0.03 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.21 1qqy h LYS 96 CO -0.03 0.74 -0.38 -0.09 -0.57 0.00 0.00 179.45 179.11 1qqy h ARG 97 N 0.81 0.75 -0.44 3.15 9.65 -1.10 -3.29 114.38 123.92 1qqy h ARG 97 Ca 0.18 -0.43 0.05 0.00 -1.10 0.00 0.00 59.98 58.68 1qqy h ARG 97 Cb 0.26 0.03 -0.05 0.00 -1.39 0.00 0.00 29.97 28.83 1qqy h ARG 97 CO -0.01 1.06 0.17 0.28 2.80 0.00 0.00 179.97 184.28 1qqy h VAL 98 N 0.50 0.89 0.00 0.20 2.07 -0.84 -2.76 116.25 116.31 1qqy h VAL 98 Ca 0.03 -0.12 0.00 0.00 0.82 0.00 0.00 66.70 67.43 1qqy h VAL 98 Cb 0.97 0.50 0.00 0.00 -1.52 0.00 0.00 31.29 31.24 1qqy h VAL 98 CO 0.09 0.07 0.00 1.33 0.02 0.00 0.00 177.57 179.07 1qqy n VAL 99 N -4.98 0.78 0.47 2.57 0.24 -1.03 -2.50 118.33 113.87 1qqy n VAL 99 Ca 0.03 0.19 0.13 0.00 -2.04 0.00 0.00 64.34 62.66 1qqy n VAL 99 Cb 0.15 -0.91 0.40 0.00 -1.47 0.00 0.00 33.84 32.01 1qqy n VAL 99 CO 0.00 0.00 0.00 0.11 -2.14 0.00 0.00 176.83 174.80 1qqy h LYS 100 N 0.00 0.00 -7.38 7.34 1.57 -1.57 -3.37 116.57 113.16 1qqy h LYS 100 Ca 0.00 0.00 -0.48 0.00 -1.87 0.00 0.00 60.65 58.30 1qqy h LYS 100 Cb 0.25 0.00 0.13 0.00 0.08 0.00 0.00 32.23 32.69 1qqy h LYS 100 CO 0.00 0.00 0.29 -0.51 -0.57 0.00 0.00 179.45 178.66 1qqy s ASP 101 N -4.91 3.93 0.25 0.86 1.11 -1.04 -4.93 116.67 111.93 1qqy s ASP 101 Ca 0.08 1.37 -0.04 0.00 0.18 0.00 0.00 52.55 54.13 1qqy s ASP 101 Cb 0.10 -2.07 0.47 0.00 1.07 0.00 0.00 42.92 42.49 1qqy s ASP 101 CO 0.57 -2.33 1.70 -0.65 1.18 0.00 0.00 175.17 175.63 1qqy h PRO 102 N -1.34 0.32 0.00 8.23 0.11 -1.89 -2.13 132.00 135.30 1qqy h PRO 102 Ca -0.48 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1qqy h PRO 102 Cb 1.28 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1qqy h PRO 102 CO 0.57 0.21 0.00 -0.91 -0.21 0.00 0.00 178.00 177.66 1qqy h ASN 103 N 0.33 0.00 0.00 -2.05 4.21 -1.91 -3.48 115.58 112.67 1qqy h ASN 103 Ca 0.42 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.93 1qqy h ASN 103 Cb 0.69 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.89 1qqy h ASN 103 CO -0.47 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.28 1qqy n GLY 104 N -0.59 3.05 0.00 2.83 0.00 -0.80 -1.62 105.19 108.06 1qqy n GLY 104 Ca -0.00 -0.32 0.09 0.00 0.00 0.00 0.00 46.02 45.78 1qqy n GLY 104 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1qqy n MET 105 N 13.93 0.32 0.00 1.61 2.81 -1.26 -2.68 117.12 131.85 1qqy n MET 105 Ca 0.00 0.09 0.09 0.00 -1.81 0.00 0.00 57.70 56.07 1qqy n MET 105 Cb 0.00 -1.50 0.49 0.00 -0.71 0.00 0.00 33.22 31.50 1qqy n MET 105 CO 0.00 0.00 0.00 0.43 1.51 0.00 0.00 175.97 177.91 1qqy n SER 106 N -1.24 0.00 0.28 7.83 7.64 -0.64 -1.54 113.62 125.94 1qqy n SER 106 Ca 0.10 -0.32 0.18 0.00 1.01 0.00 0.00 58.87 59.83 1qqy n SER 106 Cb 0.14 -0.11 0.74 0.00 -1.01 0.00 0.00 64.21 63.97 1qqy n SER 106 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1qqy h ALA 107 N 2.99 1.00 -2.52 -0.43 0.00 -1.68 -3.38 119.26 115.24 1qqy h ALA 107 Ca 0.00 0.00 -0.73 0.00 0.00 0.00 0.00 54.91 54.18 1qqy h ALA 107 Cb 0.06 0.00 -0.26 0.00 0.00 0.00 0.00 17.79 17.59 1qqy h ALA 107 CO 0.00 0.00 -0.38 -1.58 0.00 0.00 0.00 179.25 177.29 1qqy s TRP 108 N -3.71 3.32 0.33 0.00 0.51 -0.59 -4.98 118.94 113.83 1qqy s TRP 108 Ca 0.01 -1.42 0.03 0.00 -2.12 0.00 0.00 56.10 52.60 1qqy s TRP 108 Cb 0.09 -3.27 0.64 0.00 -0.81 0.00 0.00 33.47 30.13 1qqy s TRP 108 CO 0.52 -0.90 1.93 0.28 -0.51 0.00 0.00 176.95 178.27 1qqy h VAL 109 N 5.98 1.03 -0.05 4.03 2.07 -1.85 -1.17 116.25 126.29 1qqy h VAL 109 Ca -0.25 -0.30 -0.06 0.00 0.82 0.00 0.00 66.70 66.91 1qqy h VAL 109 Cb 1.09 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.92 1qqy h VAL 109 CO 0.86 0.16 -0.23 0.00 0.02 0.00 0.00 177.57 178.37 1qqy h ALA 110 N 1.56 1.52 -0.23 1.67 0.00 -1.93 -0.86 119.26 120.99 1qqy h ALA 110 Ca 0.36 -0.24 -0.11 0.00 0.00 0.00 0.00 54.91 54.92 1qqy h ALA 110 Cb 0.25 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1qqy h ALA 110 CO -0.13 0.35 -0.29 2.35 0.00 0.00 0.00 179.25 181.53 1qqy h TRP 111 N 0.07 0.74 -0.42 0.00 7.01 -1.53 -0.15 115.95 121.67 1qqy h TRP 111 Ca 0.01 -0.24 0.03 0.00 2.11 0.00 0.00 58.89 60.80 1qqy h TRP 111 Cb 0.46 -0.15 -0.03 0.00 -2.10 0.00 0.00 29.16 27.34 1qqy h TRP 111 CO 0.00 0.96 0.22 0.28 -2.79 0.00 0.00 178.44 177.11 1qqy h VAL 112 N 0.30 0.99 0.00 2.65 2.07 -0.91 0.20 116.25 121.57 1qqy h VAL 112 Ca 0.03 -0.15 -0.19 0.00 0.82 0.00 0.00 66.70 67.21 1qqy h VAL 112 Cb 0.86 0.51 -0.02 0.00 -1.52 0.00 0.00 31.29 31.12 1qqy h VAL 112 CO 0.07 0.08 -0.86 0.11 0.02 0.00 0.00 177.57 176.99 1qqy h LYS 113 N 0.45 0.10 0.00 1.57 1.79 -1.13 -3.37 116.57 115.98 1qqy h LYS 113 Ca 0.18 -0.12 0.00 0.00 -2.18 0.00 0.00 60.65 58.53 1qqy h LYS 113 Cb 0.06 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 30.75 1qqy h LYS 113 CO -0.11 0.90 0.00 0.72 -1.08 0.00 0.00 179.45 179.88 1qqy n HIS 114 N -3.60 0.00 -0.01 -1.35 8.25 -0.07 -4.86 115.22 113.58 1qqy n HIS 114 Ca -0.02 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.43 1qqy n HIS 114 Cb 0.81 0.00 -0.00 0.00 1.12 0.00 0.00 29.99 31.91 1qqy n HIS 114 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1qqy h LYS 116 N -0.01 0.76 -0.17 0.00 3.64 -0.99 -1.95 116.57 117.84 1qqy h LYS 116 Ca -0.03 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 1qqy h LYS 116 Cb 1.03 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.68 1qqy h LYS 116 CO -0.01 0.50 0.00 0.41 -2.27 0.00 0.00 179.45 178.08 1qqy n GLY 117 N -1.43 0.56 3.91 5.01 0.00 -1.26 -4.93 105.19 107.05 1qqy n GLY 117 Ca 0.15 -0.50 -0.29 0.00 0.00 0.00 0.00 46.02 45.38 1qqy n GLY 117 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qqy s LYS 118 N -1.79 3.58 -0.51 1.61 1.02 -0.74 -5.04 119.74 117.87 1qqy s LYS 118 Ca 0.34 -0.18 -0.25 0.00 0.02 0.00 0.00 55.97 55.90 1qqy s LYS 118 Cb 0.19 -2.79 0.03 0.00 -0.52 0.00 0.00 37.83 34.74 1qqy s LYS 118 CO 0.29 0.37 0.93 0.34 -0.92 0.00 0.00 175.35 176.36 1qqy s ASP 119 N -2.95 6.41 -0.20 2.83 -1.08 -1.26 -4.89 116.67 115.52 1qqy s ASP 119 Ca 0.41 -0.13 0.15 0.00 -0.52 0.00 0.00 52.55 52.45 1qqy s ASP 119 Cb -0.11 -2.44 0.79 0.00 -1.46 0.00 0.00 42.92 39.70 1qqy s ASP 119 CO 0.28 -1.14 1.71 0.18 0.52 0.00 0.00 175.17 176.72 1qqy n LEU 120 N 7.30 5.46 0.08 -1.34 4.77 -1.26 -4.61 117.00 127.39 1qqy n LEU 120 Ca 0.04 -2.77 0.11 0.00 -0.03 0.00 0.00 56.01 53.36 1qqy n LEU 120 Cb 0.48 -0.66 0.58 0.00 -2.33 0.00 0.00 43.42 41.49 1qqy n LEU 120 CO 0.64 0.68 1.14 0.77 -1.33 0.00 0.00 177.39 179.28 1qqy h SER 121 N 4.01 0.18 -0.16 -1.43 4.64 -2.03 -2.66 113.55 116.10 1qqy h SER 121 Ca 0.00 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1qqy h SER 121 Cb 1.83 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 63.88 1qqy h SER 121 CO 0.42 0.12 0.00 0.29 -0.87 0.00 0.00 176.83 176.79 1qqy n LYS 122 N -4.48 2.80 -0.35 4.77 4.76 -1.26 -4.73 118.16 119.67 1qqy n LYS 122 Ca 0.04 -1.92 0.06 0.00 -2.87 0.00 0.00 58.31 53.62 1qqy n LYS 122 Cb 0.25 -1.22 0.22 0.00 -1.84 0.00 0.00 35.03 32.45 1qqy n LYS 122 CO 0.00 0.00 0.00 -0.92 -1.37 0.00 0.00 177.40 175.11 1qqy h TYR 123 N 0.96 1.11 -0.38 2.13 3.20 -1.77 -2.18 116.97 120.04 1qqy h TYR 123 Ca 0.00 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.90 1qqy h TYR 123 Cb 0.71 -0.35 0.00 0.00 1.54 0.00 0.00 36.73 38.63 1qqy h TYR 123 CO 0.13 0.45 0.00 1.28 -1.64 0.00 0.00 178.16 178.38 1qqy n LEU 124 N -4.63 4.18 0.27 2.82 4.77 -1.26 -4.65 117.00 118.50 1qqy n LEU 124 Ca 0.18 -2.78 0.11 0.00 -0.03 0.00 0.00 56.01 53.48 1qqy n LEU 124 Cb 0.33 -0.53 0.74 0.00 -2.33 0.00 0.00 43.42 41.63 1qqy n LEU 124 CO 0.28 0.69 1.08 0.00 -1.33 0.00 0.00 177.39 178.10 1qqy h ALA 125 N 2.50 1.78 -0.03 -1.18 0.00 -1.69 -1.68 119.26 118.96 1qqy h ALA 125 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1qqy h ALA 125 Cb 1.44 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.22 1qqy h ALA 125 CO 0.24 0.02 0.00 -1.13 0.00 0.00 0.00 179.25 178.38 1qqy n SER 126 N -4.24 0.70 -4.96 0.00 3.41 -1.26 -4.89 113.62 102.38 1qqy n SER 126 Ca -0.03 -1.32 -0.22 0.00 -0.26 0.00 0.00 58.87 57.04 1qqy n SER 126 Cb 0.10 -0.01 -0.01 0.00 -0.26 0.00 0.00 64.21 64.03 1qqy n SER 126 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1qqy s ASN 128 N -4.05 5.69 0.00 0.00 0.02 -1.26 -5.10 114.94 110.24 1qqy s ASN 128 Ca 0.39 -2.07 0.12 0.00 -1.02 0.00 0.00 52.86 50.29 1qqy s ASN 128 Cb -0.09 -2.00 0.10 0.00 0.02 0.00 0.00 41.25 39.28 1qqy s ASN 128 CO 0.33 -0.64 0.89 0.18 0.02 0.00 0.00 177.10 177.87