#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hqi n SER 2 N 0.00 0.00 -4.82 7.83 3.41 -1.26 -5.14 113.62 113.64 1hqi n SER 2 Ca 0.00 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.28 1hqi n SER 2 Cb 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 63.92 1hqi n SER 2 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1hqi s SER 3 N 0.00 6.47 0.01 4.04 0.01 -1.26 -4.84 113.70 118.13 1hqi s SER 3 Ca 0.00 1.74 -0.12 0.00 1.31 0.00 0.00 55.95 58.87 1hqi s SER 3 Cb 0.00 -2.53 0.02 0.00 0.21 0.00 0.00 66.02 63.71 1hqi s SER 3 CO 0.00 -0.69 0.26 -1.48 0.41 0.00 0.00 173.24 171.74 1hqi s LEU 4 N -3.78 1.07 0.51 2.44 0.05 -1.26 0.27 118.68 117.96 1hqi s LEU 4 Ca 0.63 -0.11 0.05 0.00 0.05 0.00 0.00 54.13 54.74 1hqi s LEU 4 Cb -0.12 1.14 0.00 0.00 -2.05 0.00 0.00 46.19 45.16 1hqi s LEU 4 CO 0.25 -0.50 0.24 -0.69 -0.55 0.00 0.00 176.35 175.10 1hqi s VAL 5 N -1.87 1.66 -0.05 1.48 1.01 -1.02 -4.46 120.40 117.15 1hqi s VAL 5 Ca -0.10 -1.68 -0.04 0.00 0.00 0.00 0.00 61.98 60.16 1hqi s VAL 5 Cb -0.04 -2.34 0.02 0.00 0.00 0.00 0.00 36.38 34.02 1hqi s VAL 5 CO 0.00 0.00 0.12 -0.47 0.00 0.00 0.00 175.10 174.75 1hqi s TYR 6 N -2.76 -0.13 0.07 5.22 6.14 -0.79 -0.81 117.35 124.30 1hqi s TYR 6 Ca 0.27 0.33 -0.22 0.00 0.64 0.00 0.00 57.07 58.09 1hqi s TYR 6 Cb 0.00 0.02 0.05 0.00 0.42 0.00 0.00 41.96 42.46 1hqi s TYR 6 CO 0.16 -0.08 0.53 0.96 0.64 0.00 0.00 175.55 177.76 1hqi s ILE 7 N 0.23 0.03 -0.25 3.14 -4.36 -0.85 0.31 121.20 119.44 1hqi s ILE 7 Ca -0.01 -0.23 -0.26 0.00 -0.26 0.00 0.00 60.65 59.89 1hqi s ILE 7 Cb -0.02 -1.00 0.10 0.00 1.25 0.00 0.00 42.46 42.78 1hqi s ILE 7 CO -0.01 -0.12 0.87 0.00 0.24 0.00 0.00 174.94 175.92 1hqi s ALA 8 N -2.78 -1.87 0.00 2.27 0.00 -0.90 0.43 121.76 118.91 1hqi s ALA 8 Ca -0.03 1.89 0.00 0.00 0.00 0.00 0.00 51.96 53.82 1hqi s ALA 8 Cb -0.00 -1.19 0.00 0.00 0.00 0.00 0.00 23.12 21.93 1hqi s ALA 8 CO -0.04 -0.29 0.00 1.97 0.00 0.00 0.00 175.76 177.39 1hqi n PHE 9 N 2.25 0.00 -3.24 0.00 -1.74 -0.56 0.30 117.46 114.46 1hqi n PHE 9 Ca -0.13 0.00 -0.04 0.00 -0.56 0.00 0.00 57.45 56.72 1hqi n PHE 9 Cb 0.56 0.00 -0.03 0.00 1.52 0.00 0.00 39.48 41.53 1hqi n PHE 9 CO 0.00 0.00 0.00 -1.14 -0.56 0.00 0.00 176.76 175.06 1hqi s GLN 10 N -1.24 0.67 0.06 3.97 -0.44 -0.86 -1.69 119.66 120.12 1hqi s GLN 10 Ca 0.00 -0.17 0.01 0.00 -2.50 0.00 0.00 55.36 52.69 1hqi s GLN 10 Cb 0.00 -0.11 0.01 0.00 -1.64 0.00 0.00 33.01 31.27 1hqi s GLN 10 CO 0.00 -1.14 0.04 -0.25 0.50 0.00 0.00 175.29 174.44 1hqi n ASP 11 N 4.72 1.14 0.00 6.67 9.92 -1.26 -2.45 116.55 135.29 1hqi n ASP 11 Ca 0.08 -1.19 0.00 0.00 -0.53 0.00 0.00 54.79 53.15 1hqi n ASP 11 Cb 0.53 -0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.00 1hqi n ASP 11 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 1hqi n ASN 12 N -2.02 0.00 0.00 -2.24 5.15 -1.26 -4.90 115.26 109.99 1hqi n ASN 12 Ca -0.00 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.98 1hqi n ASN 12 Cb 0.06 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.31 1hqi n ASN 12 CO 0.00 0.00 0.00 -0.90 1.40 0.00 0.00 177.26 177.76 1hqi n ASP 13 N 0.00 0.00 -0.09 1.20 5.68 -1.26 -4.83 116.55 117.26 1hqi n ASP 13 Ca 0.00 -1.00 -0.13 0.00 -0.50 0.00 0.00 54.79 53.16 1hqi n ASP 13 Cb 0.00 0.00 -0.04 0.00 -1.14 0.00 0.00 41.12 39.94 1hqi n ASP 13 CO 0.00 0.00 0.00 -3.20 -1.33 0.00 0.00 177.20 172.67 1hqi n ASN 14 N 0.00 1.80 -0.35 -1.12 5.15 -1.26 -3.84 115.26 115.65 1hqi n ASN 14 Ca 0.00 0.30 -0.03 0.00 -0.60 0.00 0.00 54.58 54.25 1hqi n ASN 14 Cb 0.43 -0.70 0.09 0.00 -0.53 0.00 0.00 39.78 39.08 1hqi n ASN 14 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1hqi h ALA 15 N -0.87 1.19 -0.40 5.20 0.00 -1.97 -1.65 119.26 120.75 1hqi h ALA 15 Ca -0.18 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.53 1hqi h ALA 15 Cb 1.07 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 1hqi h ALA 15 CO -0.11 0.65 -0.12 0.07 0.00 0.00 0.00 179.25 179.74 1hqi h ARG 16 N 1.28 0.72 -0.49 0.00 0.11 -1.88 -2.58 114.38 111.55 1hqi h ARG 16 Ca 0.33 -0.24 -0.02 0.00 0.10 0.00 0.00 59.98 60.15 1hqi h ARG 16 Cb -0.04 -0.06 -0.02 0.00 1.11 0.00 0.00 29.97 30.95 1hqi h ARG 16 CO -0.06 0.82 0.22 -0.92 0.10 0.00 0.00 179.97 180.13 1hqi h TYR 17 N 0.66 0.72 0.13 4.08 3.20 -1.46 0.22 116.97 124.51 1hqi h TYR 17 Ca 0.11 -0.04 0.01 0.00 3.14 0.00 0.00 58.73 61.95 1hqi h TYR 17 Cb 0.59 -0.22 -0.02 0.00 1.54 0.00 0.00 36.73 38.62 1hqi h TYR 17 CO 0.03 0.59 -0.18 0.28 -1.64 0.00 0.00 178.16 177.23 1hqi h VAL 18 N 0.65 0.59 0.00 1.81 2.07 -1.06 -0.01 116.25 120.30 1hqi h VAL 18 Ca 0.17 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.68 1hqi h VAL 18 Cb 0.15 0.59 -0.00 0.00 -1.52 0.00 0.00 31.29 30.51 1hqi h VAL 18 CO -0.02 0.00 -0.05 0.58 0.02 0.00 0.00 177.57 178.10 1hqi h VAL 19 N -0.37 0.44 -0.07 2.57 2.07 -1.27 -2.37 116.25 117.26 1hqi h VAL 19 Ca 0.02 -0.25 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 1hqi h VAL 19 Cb 0.37 1.17 -0.00 0.00 -1.52 0.00 0.00 31.29 31.31 1hqi h VAL 19 CO -0.08 0.05 -0.01 -0.08 0.02 0.00 0.00 177.57 177.47 1hqi h GLU 20 N 0.00 0.12 -0.69 1.57 4.22 0.95 -1.63 114.58 119.12 1hqi h GLU 20 Ca -0.00 -0.04 -0.05 0.00 0.08 0.00 0.00 59.36 59.35 1hqi h GLU 20 Cb 0.17 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 1hqi h GLU 20 CO 0.01 0.42 0.25 0.00 -2.18 0.00 0.00 179.01 177.50 1hqi h ALA 21 N 0.70 1.14 -0.30 2.92 0.00 -0.85 -2.68 119.26 120.20 1hqi h ALA 21 Ca 0.02 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1hqi h ALA 21 Cb 0.36 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1hqi h ALA 21 CO 0.00 0.61 0.18 0.82 0.00 0.00 0.00 179.25 180.86 1hqi h ILE 22 N 1.01 1.10 -0.20 0.00 2.04 -1.32 -0.75 117.51 119.40 1hqi h ILE 22 Ca 0.23 -0.24 0.05 0.00 1.00 0.00 0.00 64.86 65.90 1hqi h ILE 22 Cb 0.23 0.73 -0.06 0.00 -0.74 0.00 0.00 36.82 36.98 1hqi h ILE 22 CO -0.02 0.10 -0.20 0.40 0.00 0.00 0.00 178.15 178.44 1hqi h ILE 23 N 0.38 0.48 -0.23 -0.67 2.04 -0.97 0.34 117.51 118.88 1hqi h ILE 23 Ca 0.11 0.00 0.04 0.00 1.00 0.00 0.00 64.86 66.01 1hqi h ILE 23 Cb 0.01 0.48 -0.01 0.00 -0.74 0.00 0.00 36.82 36.56 1hqi h ILE 23 CO -0.02 0.00 0.16 1.56 0.00 0.00 0.00 178.15 179.84 1hqi h GLN 24 N -0.22 0.13 -0.94 2.37 7.50 -1.20 -0.18 115.11 122.57 1hqi h GLN 24 Ca 0.12 -0.01 0.26 0.00 0.50 0.00 0.00 58.65 59.53 1hqi h GLN 24 Cb 0.40 -0.03 -0.14 0.00 0.05 0.00 0.00 27.48 27.76 1hqi h GLN 24 CO -0.33 0.09 0.43 0.22 -1.50 0.00 0.00 178.83 177.74 1hqi h ASP 25 N 0.14 0.33 -3.22 1.46 3.58 0.12 -3.34 116.42 115.49 1hqi h ASP 25 Ca 0.10 0.18 -0.60 0.00 0.42 0.00 0.00 57.03 57.13 1hqi h ASP 25 Cb 0.23 0.16 -0.10 0.00 1.72 0.00 0.00 39.33 41.34 1hqi h ASP 25 CO -0.01 -0.08 -0.34 0.20 -2.88 0.00 0.00 179.24 176.12 1hqi s ASN 26 N -5.06 6.43 -0.16 2.28 0.01 -0.08 -4.96 114.94 113.40 1hqi s ASN 26 Ca -0.11 0.51 -0.04 0.00 -0.71 0.00 0.00 52.86 52.51 1hqi s ASN 26 Cb 0.27 -2.17 -0.09 0.00 0.41 0.00 0.00 41.25 39.67 1hqi s ASN 26 CO 0.78 0.14 3.00 -2.65 -1.51 0.00 0.00 177.10 176.87 1hqi n PRO 27 N 3.33 1.95 0.02 -0.60 -0.02 -1.26 -3.94 135.00 134.49 1hqi n PRO 27 Ca -0.13 -1.29 0.00 0.00 -2.02 0.00 0.00 63.50 60.06 1hqi n PRO 27 Cb 0.52 -1.86 0.00 0.00 -0.02 0.00 0.00 33.50 32.14 1hqi n PRO 27 CO 0.00 0.00 0.00 1.58 1.98 0.00 0.00 175.50 179.06 1hqi n HIS 28 N 1.69 -2.02 -1.42 6.00 -0.00 -1.26 -5.11 115.22 113.10 1hqi n HIS 28 Ca 0.37 0.11 -0.47 0.00 0.46 0.00 0.00 57.72 58.19 1hqi n HIS 28 Cb 0.72 0.73 -0.03 0.00 -0.12 0.00 0.00 29.99 31.30 1hqi n HIS 28 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1hqi n ALA 29 N -2.58 -2.53 -1.00 1.57 0.00 -1.25 -4.94 120.51 109.77 1hqi n ALA 29 Ca 0.00 0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.85 1hqi n ALA 29 Cb 0.00 -1.66 0.00 0.00 0.00 0.00 0.00 19.45 17.79 1hqi n ALA 29 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1hqi n VAL 30 N -0.04 0.00 -2.56 0.00 3.14 -1.26 -4.88 118.33 112.73 1hqi n VAL 30 Ca 0.16 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.54 1hqi n VAL 30 Cb 0.27 -1.87 0.00 0.00 -1.06 0.00 0.00 33.84 31.18 1hqi n VAL 30 CO 0.00 0.00 0.00 1.33 -6.46 0.00 0.00 176.83 171.70 1hqi n VAL 31 N -1.92 0.00 -1.81 1.55 0.24 -1.26 -4.63 118.33 110.50 1hqi n VAL 31 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1hqi n VAL 31 Cb 0.00 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 1hqi n VAL 31 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1hqi n GLN 32 N 0.00 3.94 0.00 7.34 3.00 -1.11 -3.64 117.38 126.90 1hqi n GLN 32 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1hqi n GLN 32 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.24 1hqi n GLN 32 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.06 178.64 1hqi n HIS 33 N 0.00 0.00 0.01 1.08 -0.00 -1.26 -4.70 115.22 110.35 1hqi n HIS 33 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 1hqi n HIS 33 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 29.99 1hqi n HIS 33 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1hqi n HIS 34 N 0.00 -2.12 -0.45 1.57 8.25 -1.25 -5.02 115.22 116.19 1hqi n HIS 34 Ca 0.00 0.06 -0.13 0.00 -0.26 0.00 0.00 57.72 57.39 1hqi n HIS 34 Cb 0.00 0.54 0.12 0.00 1.12 0.00 0.00 29.99 31.78 1hqi n HIS 34 CO 0.00 0.00 0.00 -2.30 0.64 0.00 0.00 176.34 174.68 1hqi n PRO 35 N -2.35 -1.09 -0.42 -0.41 -0.02 -1.26 -4.64 135.00 124.80 1hqi n PRO 35 Ca 0.00 -0.61 0.35 0.00 -2.02 0.00 0.00 63.50 61.21 1hqi n PRO 35 Cb 0.00 -1.28 0.63 0.00 -0.02 0.00 0.00 33.50 32.83 1hqi n PRO 35 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1hqi h ALA 36 N -2.65 2.65 -2.91 3.55 0.00 -1.93 -3.39 119.26 114.59 1hqi h ALA 36 Ca -0.17 0.11 -0.53 0.00 0.00 0.00 0.00 54.91 54.32 1hqi h ALA 36 Cb 0.56 0.18 0.10 0.00 0.00 0.00 0.00 17.79 18.63 1hqi h ALA 36 CO 0.10 -1.25 0.61 -1.64 0.00 0.00 0.00 179.25 177.07 1hqi s MET 37 N -5.33 3.66 -0.22 0.00 -1.94 -1.26 -4.20 119.30 110.01 1hqi s MET 37 Ca -0.08 2.18 -0.04 0.00 -1.71 0.00 0.00 55.69 56.04 1hqi s MET 37 Cb 0.29 -2.56 0.10 0.00 2.01 0.00 0.00 34.83 34.68 1hqi s MET 37 CO 0.82 -0.75 0.25 0.96 -0.01 0.00 0.00 175.02 176.29 1hqi s ILE 38 N -1.30 -0.37 0.68 2.53 -4.36 -0.68 -3.80 121.20 113.89 1hqi s ILE 38 Ca 0.62 -0.14 -0.02 0.00 -0.26 0.00 0.00 60.65 60.86 1hqi s ILE 38 Cb -0.38 -0.72 0.09 0.00 1.25 0.00 0.00 42.46 42.70 1hqi s ILE 38 CO 0.48 -0.21 0.95 -0.13 0.24 0.00 0.00 174.94 176.27 1hqi s ARG 39 N 2.36 1.94 0.20 0.37 0.52 -1.26 -1.50 118.95 121.59 1hqi s ARG 39 Ca 0.08 -0.86 -0.23 0.00 -0.52 0.00 0.00 55.73 54.20 1hqi s ARG 39 Cb -0.16 -2.33 0.05 0.00 0.52 0.00 0.00 34.95 33.03 1hqi s ARG 39 CO -0.14 -1.26 0.76 0.42 0.02 0.00 0.00 175.30 175.09 1hqi s ILE 40 N -3.09 0.00 0.22 1.52 1.01 0.17 -2.76 121.20 118.27 1hqi s ILE 40 Ca 0.63 -0.63 -0.03 0.00 0.00 0.00 0.00 60.65 60.62 1hqi s ILE 40 Cb -0.07 -1.70 -0.03 0.00 0.01 0.00 0.00 42.46 40.67 1hqi s ILE 40 CO 0.43 0.00 0.22 -0.70 0.00 0.00 0.00 174.94 174.89 1hqi s GLU 41 N -3.68 1.31 0.00 2.79 2.56 -1.26 -2.01 118.70 118.40 1hqi s GLU 41 Ca 0.09 -1.56 0.00 0.00 0.00 0.00 0.00 54.97 53.50 1hqi s GLU 41 Cb -0.04 0.32 0.00 0.00 2.00 0.00 0.00 34.13 36.41 1hqi s GLU 41 CO 0.00 -0.46 0.00 0.00 -0.56 0.00 0.00 175.26 174.24 1hqi n ALA 42 N -0.31 0.00 -3.35 6.30 0.00 0.01 -4.25 120.51 118.91 1hqi n ALA 42 Ca 0.01 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.22 1hqi n ALA 42 Cb 0.65 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 20.01 1hqi n ALA 42 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1hqi s GLU 43 N -1.64 0.75 0.03 0.00 1.03 -1.25 -2.44 118.70 115.17 1hqi s GLU 43 Ca 0.00 -1.53 0.00 0.00 0.03 0.00 0.00 54.97 53.47 1hqi s GLU 43 Cb 0.00 -1.12 0.00 0.00 -0.80 0.00 0.00 34.13 32.21 1hqi s GLU 43 CO 0.00 -1.29 0.00 0.36 -1.33 0.00 0.00 175.26 173.00 1hqi n LYS 44 N 3.50 0.00 -3.03 -4.83 2.85 0.75 -4.65 118.16 112.76 1hqi n LYS 44 Ca 0.20 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.46 1hqi n LYS 44 Cb 0.45 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.83 1hqi n LYS 44 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 177.40 177.89 1hqi n ARG 45 N -0.80 -0.57 -3.13 -1.58 5.12 -1.26 -4.19 116.66 110.24 1hqi n ARG 45 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1hqi n ARG 45 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 1hqi n ARG 45 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 1hqi n LEU 46 N 0.00 0.00 0.00 0.55 4.77 0.90 -4.15 117.00 119.07 1hqi n LEU 46 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1hqi n LEU 46 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 1hqi n LEU 46 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.39 175.44 1hqi n GLU 47 N 0.00 -1.35 0.00 3.23 1.02 -1.24 -2.79 120.64 119.51 1hqi n GLU 47 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1hqi n GLU 47 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 1hqi n GLU 47 CO 0.00 0.00 0.00 1.51 1.18 0.00 0.00 177.13 179.82 1hqi n ILE 48 N 7.84 0.00 -0.02 -3.67 3.06 0.70 -4.11 119.36 123.16 1hqi n ILE 48 Ca 0.00 0.00 -0.17 0.00 -2.50 0.00 0.00 62.75 60.08 1hqi n ILE 48 Cb 0.00 0.00 -0.14 0.00 0.54 0.00 0.00 39.64 40.04 1hqi n ILE 48 CO 0.00 0.00 0.00 -1.14 -2.50 0.00 0.00 176.55 172.91 1hqi n ARG 49 N 0.00 0.71 0.09 9.51 0.63 -1.26 -1.60 116.66 124.74 1hqi n ARG 49 Ca 0.00 0.25 0.06 0.00 -0.92 0.00 0.00 57.85 57.24 1hqi n ARG 49 Cb 0.00 -1.70 0.51 0.00 0.45 0.00 0.00 32.46 31.72 1hqi n ARG 49 CO 0.00 0.00 0.00 -0.09 -2.51 0.00 0.00 177.63 175.03 1hqi h ARG 50 N 0.04 0.32 -0.15 -0.14 9.65 -1.96 -0.84 114.38 121.31 1hqi h ARG 50 Ca -0.41 -0.02 0.04 0.00 -1.10 0.00 0.00 59.98 58.49 1hqi h ARG 50 Cb 2.03 -0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 30.53 1hqi h ARG 50 CO 0.07 0.21 0.13 0.93 2.80 0.00 0.00 179.97 184.11 1hqi h GLU 51 N 0.33 0.00 -0.61 0.20 4.39 -1.92 -1.09 114.58 115.88 1hqi h GLU 51 Ca 0.10 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.74 1hqi h GLU 51 Cb 0.01 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.64 1hqi h GLU 51 CO -0.02 0.00 0.13 1.15 -1.16 0.00 0.00 179.01 179.10 1hqi h THR 52 N 0.00 1.25 -0.63 1.13 2.02 -1.35 -1.20 112.91 114.13 1hqi h THR 52 Ca 0.07 -0.95 0.18 0.00 0.77 0.00 0.00 66.41 66.48 1hqi h THR 52 Cb 0.33 0.71 -0.03 0.00 -1.74 0.00 0.00 68.15 67.42 1hqi h THR 52 CO -0.00 0.35 0.46 0.58 0.37 0.00 0.00 175.52 177.28 1hqi h VAL 53 N 0.89 0.65 -0.31 3.16 2.07 -1.30 0.75 116.25 122.16 1hqi h VAL 53 Ca 0.19 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.54 1hqi h VAL 53 Cb 0.38 0.68 -0.00 0.00 -1.52 0.00 0.00 31.29 30.83 1hqi h VAL 53 CO 0.01 0.00 -0.46 -0.08 0.02 0.00 0.00 177.57 177.06 1hqi h GLU 54 N 0.00 0.87 0.54 1.57 4.81 -1.25 -2.60 114.58 118.52 1hqi h GLU 54 Ca 0.30 -0.51 -0.02 0.00 -0.13 0.00 0.00 59.36 58.99 1hqi h GLU 54 Cb 1.22 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.64 1hqi h GLU 54 CO -0.00 1.15 -0.36 0.93 -0.73 0.00 0.00 179.01 180.00 1hqi h GLU 55 N 0.66 -0.82 -1.20 1.92 5.08 0.84 -1.29 114.58 119.76 1hqi h GLU 55 Ca 0.03 0.06 0.38 0.00 -1.00 0.00 0.00 59.36 58.83 1hqi h GLU 55 Cb 1.06 0.19 -0.12 0.00 0.50 0.00 0.00 28.75 30.37 1hqi h GLU 55 CO 0.11 -0.55 0.76 -0.97 -1.00 0.00 0.00 179.01 177.36 1hqi h ASN 56 N -0.85 0.33 -0.12 1.42 -0.00 -1.31 1.81 115.58 116.87 1hqi h ASN 56 Ca -0.07 0.14 0.02 0.00 -0.00 0.00 0.00 56.30 56.39 1hqi h ASN 56 Cb 0.69 0.11 -0.02 0.00 -0.00 0.00 0.00 38.32 39.09 1hqi h ASN 56 CO 0.06 -0.12 -0.03 0.25 -0.00 0.00 0.00 177.43 177.58 1hqi h LEU 57 N 0.18 -0.11 -0.58 0.34 5.85 -0.86 1.16 115.31 121.30 1hqi h LEU 57 Ca 0.76 0.04 0.00 0.00 0.84 0.00 0.00 57.88 59.51 1hqi h LEU 57 Cb 2.19 0.07 0.00 0.00 0.37 0.00 0.00 40.66 43.29 1hqi h LEU 57 CO -0.43 -0.04 0.00 0.61 -0.34 0.00 0.00 178.44 178.24 1hqi n GLY 58 N -1.15 0.42 2.43 3.75 0.00 0.58 -4.79 105.19 106.42 1hqi n GLY 58 Ca -0.04 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.88 1hqi n GLY 58 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1hqi n ARG 59 N -0.19 -3.89 -2.75 1.61 0.63 0.40 -3.69 116.66 108.78 1hqi n ARG 59 Ca 0.00 0.49 -0.02 0.00 -0.92 0.00 0.00 57.85 57.41 1hqi n ARG 59 Cb 0.13 -4.46 -0.01 0.00 0.45 0.00 0.00 32.46 28.57 1hqi n ARG 59 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1hqi n ALA 60 N -2.87 -3.32 0.00 5.13 0.00 0.12 -3.53 120.51 116.04 1hqi n ALA 60 Ca -0.16 0.99 0.00 0.00 0.00 0.00 0.00 53.44 54.27 1hqi n ALA 60 Cb 0.60 -2.02 0.00 0.00 0.00 0.00 0.00 19.45 18.03 1hqi n ALA 60 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 1hqi n TRP 61 N 1.13 0.00 -2.93 0.00 -0.00 -1.24 -4.67 117.44 109.72 1hqi n TRP 61 Ca -0.12 0.00 -0.40 0.00 -0.00 0.00 0.00 57.50 56.97 1hqi n TRP 61 Cb 0.23 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.55 1hqi n TRP 61 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 177.69 174.22 1hqi n ASP 62 N 0.00 6.41 -0.59 5.87 2.03 -1.23 -4.75 116.55 124.28 1hqi n ASP 62 Ca 0.00 -3.51 0.09 0.00 0.52 0.00 0.00 54.79 51.89 1hqi n ASP 62 Cb 0.00 -1.16 0.29 0.00 -0.72 0.00 0.00 41.12 39.52 1hqi n ASP 62 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 1hqi n VAL 63 N 0.82 0.32 -0.55 5.18 0.31 -1.26 -4.29 118.33 118.86 1hqi n VAL 63 Ca 0.32 -0.40 0.45 0.00 -0.01 0.00 0.00 64.34 64.70 1hqi n VAL 63 Cb 0.32 0.31 0.76 0.00 -0.91 0.00 0.00 33.84 34.32 1hqi n VAL 63 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 1hqi h GLN 64 N 2.14 0.03 -0.02 5.55 7.50 -1.96 0.75 115.11 129.10 1hqi h GLN 64 Ca 0.00 -0.00 -0.00 0.00 0.50 0.00 0.00 58.65 59.14 1hqi h GLN 64 Cb 0.48 -0.01 -0.00 0.00 0.05 0.00 0.00 27.48 28.00 1hqi h GLN 64 CO 0.00 0.02 -0.00 0.93 -1.50 0.00 0.00 178.83 178.28 1hqi h GLU 65 N 0.03 0.04 0.00 1.46 5.08 -2.01 -2.43 114.58 116.75 1hqi h GLU 65 Ca 0.82 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 59.17 1hqi h GLU 65 Cb 3.10 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 32.34 1hqi h GLU 65 CO -0.12 0.35 0.00 -1.33 -1.00 0.00 0.00 179.01 176.91 1hqi n MET 66 N -4.91 0.30 -0.31 2.33 2.81 0.25 -3.84 117.12 113.75 1hqi n MET 66 Ca -0.08 0.09 0.32 0.00 -1.81 0.00 0.00 57.70 56.23 1hqi n MET 66 Cb 0.18 -1.50 0.50 0.00 -0.71 0.00 0.00 33.22 31.69 1hqi n MET 66 CO 0.00 0.00 0.00 1.47 1.51 0.00 0.00 175.97 178.95 1hqi n LEU 67 N -1.27 0.00 -0.35 4.03 -0.00 -0.27 -1.17 117.00 117.98 1hqi n LEU 67 Ca 0.10 0.78 0.08 0.00 -0.00 0.00 0.00 56.01 56.96 1hqi n LEU 67 Cb 0.15 -0.30 0.18 0.00 -0.00 0.00 0.00 43.42 43.45 1hqi n LEU 67 CO 0.15 -0.78 0.70 1.62 -0.00 0.00 0.00 177.39 179.08 1hqi h VAL 68 N 0.00 0.03 -3.98 1.47 3.04 -1.81 -3.37 116.25 111.62 1hqi h VAL 68 Ca 0.57 -0.00 -0.49 0.00 -1.01 0.00 0.00 66.70 65.76 1hqi h VAL 68 Cb 3.01 0.02 0.04 0.00 -2.01 0.00 0.00 31.29 32.35 1hqi h VAL 68 CO -0.01 0.00 0.45 -1.81 -1.01 0.00 0.00 177.57 175.19 1hqi s ASP 69 N -5.19 6.48 0.97 3.17 1.01 -0.32 -4.98 116.67 117.81 1hqi s ASP 69 Ca -0.14 2.16 -0.15 0.00 0.71 0.00 0.00 52.55 55.13 1hqi s ASP 69 Cb 0.27 -2.59 0.18 0.00 1.01 0.00 0.00 42.92 41.78 1hqi s ASP 69 CO 0.78 -0.69 1.19 0.54 0.21 0.00 0.00 175.17 177.20 1hqi s VAL 70 N -1.61 1.93 0.08 -1.27 0.11 -1.02 -4.68 120.40 113.93 1hqi s VAL 70 Ca 0.60 0.00 -0.17 0.00 -2.93 0.00 0.00 61.98 59.48 1hqi s VAL 70 Cb -0.25 -2.81 0.03 0.00 -1.53 0.00 0.00 36.38 31.83 1hqi s VAL 70 CO 0.31 0.00 0.40 -0.63 -3.33 0.00 0.00 175.10 171.85 1hqi s ILE 71 N -3.45 0.06 0.01 7.04 1.01 -1.22 -2.04 121.20 122.62 1hqi s ILE 71 Ca 0.68 -0.53 -0.14 0.00 0.00 0.00 0.00 60.65 60.66 1hqi s ILE 71 Cb -0.10 -1.05 0.02 0.00 0.01 0.00 0.00 42.46 41.34 1hqi s ILE 71 CO 0.53 -0.29 0.30 -0.89 0.00 0.00 0.00 174.94 174.59 1hqi s THR 72 N -3.05 0.07 0.08 2.92 2.01 0.86 -4.76 115.64 113.76 1hqi s THR 72 Ca -0.02 -0.57 0.01 0.00 0.31 0.00 0.00 61.69 61.42 1hqi s THR 72 Cb 0.00 -0.75 -0.04 0.00 0.01 0.00 0.00 72.50 71.72 1hqi s THR 72 CO -0.07 -0.31 -0.05 -0.51 -0.69 0.00 0.00 174.62 172.99 1hqi s ILE 73 N -1.85 0.50 -0.48 1.82 -1.16 -1.25 -2.12 121.20 116.66 1hqi s ILE 73 Ca -0.10 -1.83 0.06 0.00 -0.51 0.00 0.00 60.65 58.28 1hqi s ILE 73 Cb -0.03 -1.54 0.27 0.00 0.61 0.00 0.00 42.46 41.76 1hqi s ILE 73 CO 0.01 -0.89 0.96 0.61 -2.81 0.00 0.00 174.94 172.82 1hqi n GLY 74 N 0.12 0.24 0.00 1.50 0.00 0.91 -4.68 105.19 103.27 1hqi n GLY 74 Ca -0.14 0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.98 1hqi n GLY 74 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1hqi n GLY 75 N 1.23 1.82 0.00 -0.02 0.00 -1.26 -1.88 105.19 105.08 1hqi n GLY 75 Ca 0.08 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.95 1hqi n GLY 75 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1hqi n ASN 76 N 0.00 2.02 -3.12 1.61 2.85 -0.58 -4.32 115.26 113.73 1hqi n ASN 76 Ca 0.00 0.00 0.05 0.00 -0.11 0.00 0.00 54.58 54.52 1hqi n ASN 76 Cb 0.00 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.02 1hqi n ASN 76 CO 0.00 0.00 0.00 0.54 -2.11 0.00 0.00 177.26 175.69 1hqi s VAL 77 N -0.32 -0.49 -0.15 3.44 0.11 -1.26 -4.89 120.40 116.85 1hqi s VAL 77 Ca 0.00 0.00 -0.01 0.00 -2.93 0.00 0.00 61.98 59.04 1hqi s VAL 77 Cb 0.00 -0.42 -0.01 0.00 -1.53 0.00 0.00 36.38 34.42 1hqi s VAL 77 CO 0.00 0.00 -0.12 -1.81 -3.33 0.00 0.00 175.10 169.84 1hqi s ASP 78 N 2.78 3.96 0.09 3.54 1.01 -1.08 -5.06 116.67 121.90 1hqi s ASP 78 Ca 0.21 -0.37 0.07 0.00 0.71 0.00 0.00 52.55 53.17 1hqi s ASP 78 Cb -0.04 -1.62 -0.03 0.00 1.01 0.00 0.00 42.92 42.25 1hqi s ASP 78 CO -0.22 0.12 -0.17 -1.83 0.21 0.00 0.00 175.17 173.27 1hqi s GLU 79 N 0.62 0.96 0.00 8.23 -1.05 -1.26 -2.25 118.70 123.94 1hqi s GLU 79 Ca -0.07 -1.05 0.00 0.00 -0.15 0.00 0.00 54.97 53.70 1hqi s GLU 79 Cb -0.15 -1.09 0.00 0.00 -0.44 0.00 0.00 34.13 32.44 1hqi s GLU 79 CO 0.03 0.25 0.00 -0.25 0.95 0.00 0.00 175.26 176.24 1hqi n ASP 80 N 1.19 0.00 -0.09 0.83 8.00 -1.26 -5.01 116.55 120.21 1hqi n ASP 80 Ca -0.20 0.00 -0.17 0.00 0.71 0.00 0.00 54.79 55.13 1hqi n ASP 80 Cb 0.54 0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.58 1hqi n ASP 80 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1hqi n ASP 81 N 0.00 1.64 0.00 -2.24 8.00 -1.26 -4.92 116.55 117.77 1hqi n ASP 81 Ca 0.00 0.28 0.00 0.00 0.71 0.00 0.00 54.79 55.78 1hqi n ASP 81 Cb 0.00 -0.65 0.00 0.00 -0.02 0.00 0.00 41.12 40.45 1hqi n ASP 81 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1hqi n ASP 82 N -4.10 1.88 -3.26 -2.24 8.00 -1.26 -5.08 116.55 110.50 1hqi n ASP 82 Ca -0.30 0.00 -0.11 0.00 0.71 0.00 0.00 54.79 55.09 1hqi n ASP 82 Cb 0.64 0.01 0.10 0.00 -0.02 0.00 0.00 41.12 41.85 1hqi n ASP 82 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 1hqi n ARG 83 N -1.95 -1.35 -3.20 -1.24 3.00 -1.26 -4.89 116.66 105.77 1hqi n ARG 83 Ca 0.00 -0.50 0.03 0.00 -0.01 0.00 0.00 57.85 57.37 1hqi n ARG 83 Cb 0.23 -0.90 -0.01 0.00 0.00 0.00 0.00 32.46 31.78 1hqi n ARG 83 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.63 177.75 1hqi s PHE 84 N -1.45 -1.56 0.03 -1.55 2.19 -0.63 -4.21 117.98 110.80 1hqi s PHE 84 Ca 0.23 1.77 0.07 0.00 0.33 0.00 0.00 56.93 59.33 1hqi s PHE 84 Cb -0.04 0.59 -0.02 0.00 -1.31 0.00 0.00 43.02 42.23 1hqi s PHE 84 CO 0.19 -0.85 -0.21 0.54 1.83 0.00 0.00 175.22 176.73 1hqi s VAL 85 N 2.86 1.67 -0.17 3.12 0.11 -0.96 0.25 120.40 127.29 1hqi s VAL 85 Ca 0.18 -1.12 -0.09 0.00 -2.93 0.00 0.00 61.98 58.02 1hqi s VAL 85 Cb -0.15 -1.43 0.06 0.00 -1.53 0.00 0.00 36.38 33.33 1hqi s VAL 85 CO -0.21 0.28 0.40 -0.22 -3.33 0.00 0.00 175.10 172.02 1hqi s LEU 86 N -1.00 -0.09 0.00 2.54 1.98 -1.12 -2.63 118.68 118.36 1hqi s LEU 86 Ca 0.08 0.87 0.01 0.00 -2.89 0.00 0.00 54.13 52.20 1hqi s LEU 86 Cb -0.09 1.31 0.01 0.00 0.66 0.00 0.00 46.19 48.08 1hqi s LEU 86 CO 0.01 -0.19 0.07 -0.62 -1.89 0.00 0.00 176.35 173.72 1hqi n GLU 87 N 4.32 0.84 0.00 1.98 4.71 -1.26 0.31 120.64 131.54 1hqi n GLU 87 Ca -0.23 -3.38 0.00 0.00 -0.01 0.00 0.00 57.16 53.54 1hqi n GLU 87 Cb 0.55 0.81 0.00 0.00 -1.01 0.00 0.00 31.44 31.79 1hqi n GLU 87 CO 0.00 0.00 0.00 1.87 0.09 0.00 0.00 177.13 179.09 1hqi n TRP 88 N -1.26 0.00 -2.32 -0.32 -0.00 -1.26 -2.95 117.44 109.32 1hqi n TRP 88 Ca -0.16 0.00 -0.02 0.00 -0.00 0.00 0.00 57.50 57.31 1hqi n TRP 88 Cb 0.59 0.00 0.04 0.00 -0.00 0.00 0.00 31.31 31.94 1hqi n TRP 88 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 177.69 178.86 1hqi n LYS 89 N -0.11 0.56 0.00 5.87 4.81 -1.26 -1.52 118.16 126.51 1hqi n LYS 89 Ca 0.00 -0.73 0.14 0.00 -0.87 0.00 0.00 58.31 56.85 1hqi n LYS 89 Cb 0.00 0.36 0.50 0.00 0.02 0.00 0.00 35.03 35.91 1hqi n LYS 89 CO 0.00 0.00 0.00 -1.71 1.17 0.00 0.00 177.40 176.86