#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 -1.97 6.12 7.64 -1.26 -5.13 113.62 119.02 1hqi n SER 2 Ca 0.00 0.00 -0.01 0.00 1.01 0.00 0.00 58.87 59.87 1hqi n SER 2 Cb 0.00 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.19 1hqi n SER 2 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1hqi n SER 3 N -1.00 -3.41 -3.86 6.43 7.64 -1.26 -4.20 113.62 113.96 1hqi n SER 3 Ca 0.00 0.57 -0.10 0.00 1.01 0.00 0.00 58.87 60.34 1hqi n SER 3 Cb 0.00 -2.73 -0.09 0.00 -1.01 0.00 0.00 64.21 60.38 1hqi n SER 3 CO 0.00 0.00 0.00 -1.48 -3.01 0.00 0.00 175.04 170.55 1hqi s LEU 4 N -0.53 1.44 0.00 -3.43 -0.00 -1.26 0.27 118.68 115.17 1hqi s LEU 4 Ca -0.04 -0.40 0.00 0.00 -0.00 0.00 0.00 54.13 53.69 1hqi s LEU 4 Cb 0.00 0.90 0.00 0.00 -0.00 0.00 0.00 46.19 47.09 1hqi s LEU 4 CO 0.32 -0.55 0.03 1.33 -0.00 0.00 0.00 176.35 177.48 1hqi n VAL 5 N 0.68 0.00 -3.64 1.48 0.24 -0.83 0.24 118.33 116.51 1hqi n VAL 5 Ca -0.19 -0.40 -0.13 0.00 -2.04 0.00 0.00 64.34 61.59 1hqi n VAL 5 Cb 0.59 -0.16 -0.07 0.00 -1.47 0.00 0.00 33.84 32.72 1hqi n VAL 5 CO 0.00 0.00 0.00 -0.47 -2.14 0.00 0.00 176.83 174.22 1hqi s TYR 6 N -0.91 -0.81 -0.20 6.34 6.14 0.47 -2.54 117.35 125.84 1hqi s TYR 6 Ca 0.03 1.88 -0.24 0.00 0.64 0.00 0.00 57.07 59.38 1hqi s TYR 6 Cb -0.00 0.33 0.06 0.00 0.42 0.00 0.00 41.96 42.77 1hqi s TYR 6 CO 0.02 -0.39 0.64 0.96 0.64 0.00 0.00 175.55 177.42 1hqi s ILE 7 N 0.62 0.00 -0.00 3.14 -4.36 -0.66 0.30 121.20 120.24 1hqi s ILE 7 Ca -0.02 -0.02 -0.11 0.00 -0.26 0.00 0.00 60.65 60.25 1hqi s ILE 7 Cb -0.05 -0.91 0.01 0.00 1.25 0.00 0.00 42.46 42.76 1hqi s ILE 7 CO -0.03 -0.01 0.21 0.00 0.24 0.00 0.00 174.94 175.35 1hqi s ALA 8 N 0.01 -0.52 0.29 2.27 0.00 -0.13 0.56 121.76 124.24 1hqi s ALA 8 Ca -0.02 0.04 0.02 0.00 0.00 0.00 0.00 51.96 52.00 1hqi s ALA 8 Cb -0.04 0.11 -0.04 0.00 0.00 0.00 0.00 23.12 23.15 1hqi s ALA 8 CO 0.03 -0.24 0.12 -0.06 0.00 0.00 0.00 175.76 175.61 1hqi s PHE 9 N -1.47 1.59 -0.44 0.00 0.40 -0.67 0.20 117.98 117.59 1hqi s PHE 9 Ca -0.13 -1.26 0.05 0.00 -0.60 0.00 0.00 56.93 54.98 1hqi s PHE 9 Cb -0.06 -0.91 0.18 0.00 0.51 0.00 0.00 43.02 42.74 1hqi s PHE 9 CO 0.02 -0.40 0.47 -1.14 0.70 0.00 0.00 175.22 174.87 1hqi s GLN 10 N -3.92 0.93 0.51 0.44 -0.44 -0.78 -2.23 119.66 114.17 1hqi s GLN 10 Ca 0.36 -1.65 0.06 0.00 -2.50 0.00 0.00 55.36 51.63 1hqi s GLN 10 Cb 0.06 -0.90 0.06 0.00 -1.64 0.00 0.00 33.01 30.59 1hqi s GLN 10 CO 0.15 -1.35 0.49 -3.47 0.50 0.00 0.00 175.29 171.61 1hqi n ASP 11 N 3.01 2.40 0.00 6.67 -0.08 -1.26 -2.10 116.55 125.19 1hqi n ASP 11 Ca 0.24 -2.64 0.00 0.00 -1.51 0.00 0.00 54.79 50.89 1hqi n ASP 11 Cb 0.50 -0.15 0.00 0.00 2.34 0.00 0.00 41.12 43.81 1hqi n ASP 11 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 1hqi n ASN 12 N -2.01 0.00 -0.21 1.67 2.85 -1.26 -4.91 115.26 111.39 1hqi n ASN 12 Ca 0.03 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.50 1hqi n ASN 12 Cb 0.57 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.59 1hqi n ASN 12 CO 0.00 0.00 0.00 -0.67 -2.11 0.00 0.00 177.26 174.48 1hqi n ASP 13 N 0.00 0.00 -0.09 1.20 2.03 -1.26 -4.90 116.55 113.53 1hqi n ASP 13 Ca 0.00 -1.15 -0.14 0.00 0.52 0.00 0.00 54.79 54.01 1hqi n ASP 13 Cb 0.00 -0.03 -0.05 0.00 -0.72 0.00 0.00 41.12 40.32 1hqi n ASP 13 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1hqi n ASN 14 N 0.00 1.80 0.23 1.67 2.85 -1.26 -4.06 115.26 116.48 1hqi n ASN 14 Ca 0.00 0.30 -0.15 0.00 -0.11 0.00 0.00 54.58 54.62 1hqi n ASN 14 Cb 0.53 -0.70 -0.08 0.00 1.24 0.00 0.00 39.78 40.77 1hqi n ASN 14 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1hqi h ALA 15 N -0.88 -0.54 -1.00 5.20 0.00 -1.96 -2.42 119.26 117.66 1hqi h ALA 15 Ca -0.22 -0.15 0.20 0.00 0.00 0.00 0.00 54.91 54.74 1hqi h ALA 15 Cb 1.11 0.21 -0.10 0.00 0.00 0.00 0.00 17.79 19.01 1hqi h ALA 15 CO -0.13 -0.75 0.61 0.07 0.00 0.00 0.00 179.25 179.06 1hqi h ARG 16 N -0.66 0.68 -0.27 0.00 0.11 -1.90 0.48 114.38 112.81 1hqi h ARG 16 Ca -0.06 -0.04 0.01 0.00 0.10 0.00 0.00 59.98 59.99 1hqi h ARG 16 Cb 0.48 -0.15 -0.02 0.00 1.11 0.00 0.00 29.97 31.39 1hqi h ARG 16 CO 0.09 0.45 0.16 -0.92 0.10 0.00 0.00 179.97 179.85 1hqi h TYR 17 N 0.70 0.30 -0.04 4.08 3.20 -1.61 0.56 116.97 124.17 1hqi h TYR 17 Ca 0.57 0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.49 1hqi h TYR 17 Cb 0.97 -0.10 -0.05 0.00 1.54 0.00 0.00 36.73 39.10 1hqi h TYR 17 CO -0.00 0.18 -0.25 0.28 -1.64 0.00 0.00 178.16 176.73 1hqi h VAL 18 N 0.33 0.43 0.00 1.81 2.07 -0.45 0.24 116.25 120.68 1hqi h VAL 18 Ca 0.11 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.62 1hqi h VAL 18 Cb -0.01 0.43 -0.00 0.00 -1.52 0.00 0.00 31.29 30.19 1hqi h VAL 18 CO -0.05 0.00 -0.02 0.58 0.02 0.00 0.00 177.57 178.10 1hqi h VAL 19 N -0.36 0.20 -0.27 2.57 2.07 -1.12 -2.13 116.25 117.21 1hqi h VAL 19 Ca 0.07 -0.17 -0.09 0.00 0.82 0.00 0.00 66.70 67.33 1hqi h VAL 19 Cb 0.47 1.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.37 1hqi h VAL 19 CO -0.25 0.02 -0.19 -0.08 0.02 0.00 0.00 177.57 177.10 1hqi h GLU 20 N 0.00 0.60 -0.06 1.57 4.57 0.18 -1.62 114.58 119.83 1hqi h GLU 20 Ca -0.00 -0.29 -0.14 0.00 -1.18 0.00 0.00 59.36 57.75 1hqi h GLU 20 Cb 0.14 -0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.71 1hqi h GLU 20 CO 0.00 0.87 -0.59 0.00 -1.18 0.00 0.00 179.01 178.11 1hqi h ALA 21 N 0.71 0.90 -0.43 2.92 0.00 -0.72 -2.76 119.26 119.89 1hqi h ALA 21 Ca 0.05 -0.54 -0.09 0.00 0.00 0.00 0.00 54.91 54.34 1hqi h ALA 21 Cb 0.73 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1hqi h ALA 21 CO 0.05 0.73 -0.08 0.82 0.00 0.00 0.00 179.25 180.77 1hqi h ILE 22 N 0.14 1.27 0.45 0.00 2.04 -1.34 -0.67 117.51 119.39 1hqi h ILE 22 Ca -0.00 -1.17 -0.02 0.00 1.00 0.00 0.00 64.86 64.66 1hqi h ILE 22 Cb 1.08 1.15 0.00 0.00 -0.74 0.00 0.00 36.82 38.31 1hqi h ILE 22 CO 0.09 0.40 -0.22 0.40 0.00 0.00 0.00 178.15 178.82 1hqi h ILE 23 N 0.64 0.56 -0.33 -0.67 2.04 -1.20 -1.76 117.51 116.80 1hqi h ILE 23 Ca 0.11 -0.07 0.06 0.00 1.00 0.00 0.00 64.86 65.96 1hqi h ILE 23 Cb 0.60 0.59 -0.02 0.00 -0.74 0.00 0.00 36.82 37.26 1hqi h ILE 23 CO 0.04 0.01 0.23 1.56 0.00 0.00 0.00 178.15 179.99 1hqi h GLN 24 N -0.65 0.16 -0.77 2.37 4.20 -1.47 -0.69 115.11 118.26 1hqi h GLN 24 Ca -0.06 -0.01 0.18 0.00 0.06 0.00 0.00 58.65 58.82 1hqi h GLN 24 Cb 0.49 -0.04 -0.13 0.00 0.30 0.00 0.00 27.48 28.10 1hqi h GLN 24 CO 0.10 0.10 0.01 0.22 -0.67 0.00 0.00 178.83 178.60 1hqi h ASP 25 N 0.16 -0.34 -3.44 1.46 3.58 -0.18 -3.36 116.42 114.30 1hqi h ASP 25 Ca 0.15 0.20 -0.54 0.00 0.42 0.00 0.00 57.03 57.25 1hqi h ASP 25 Cb 0.38 0.35 -0.04 0.00 1.72 0.00 0.00 39.33 41.74 1hqi h ASP 25 CO -0.02 -0.18 0.17 0.20 -2.88 0.00 0.00 179.24 176.52 1hqi s ASN 26 N -5.18 7.24 -0.14 2.28 0.01 -0.27 -4.93 114.94 113.95 1hqi s ASN 26 Ca -0.13 1.48 -0.03 0.00 -0.71 0.00 0.00 52.86 53.47 1hqi s ASN 26 Cb 0.23 -2.47 -0.04 0.00 0.41 0.00 0.00 41.25 39.37 1hqi s ASN 26 CO 0.76 0.04 2.70 -2.65 -1.51 0.00 0.00 177.10 176.43 1hqi n PRO 27 N 2.65 1.74 0.00 -0.60 -0.02 -1.26 -3.89 135.00 133.62 1hqi n PRO 27 Ca -0.03 -1.05 0.00 0.00 -2.02 0.00 0.00 63.50 60.41 1hqi n PRO 27 Cb 0.50 -1.66 0.00 0.00 -0.02 0.00 0.00 33.50 32.32 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 1.52 -1.33 -1.41 6.00 -0.00 -1.26 -5.11 115.22 113.63 1hqi n HIS 28 Ca 0.29 0.00 -0.46 0.00 0.46 0.00 0.00 57.72 58.01 1hqi n HIS 28 Cb 0.67 0.45 -0.02 0.00 -0.12 0.00 0.00 29.99 30.97 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 -2.41 -2.43 -2.96 1.57 0.00 -1.25 -4.96 120.51 108.07 1hqi n ALA 29 Ca 0.00 0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.80 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 0.28 0.00 0.00 0.00 177.50 177.78 1hqi n VAL 30 N -0.19 0.00 -3.65 0.00 0.31 -1.26 -4.83 118.33 108.71 1hqi n VAL 30 Ca 0.15 0.00 -0.04 0.00 -0.01 0.00 0.00 64.34 64.44 1hqi n VAL 30 Cb 0.29 -0.96 -0.01 0.00 -0.91 0.00 0.00 33.84 32.25 1hqi n VAL 30 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1hqi s VAL 31 N 1.00 0.00 -0.43 2.52 0.11 -1.26 -4.88 120.40 117.46 1hqi s VAL 31 Ca 0.00 -0.36 0.05 0.00 -2.93 0.00 0.00 61.98 58.75 1hqi s VAL 31 Cb 0.00 -1.65 0.19 0.00 -1.53 0.00 0.00 36.38 33.40 1hqi s VAL 31 CO 0.00 0.00 0.48 0.00 -3.33 0.00 0.00 175.10 172.25 1hqi n GLN 32 N -0.38 0.39 -1.48 1.54 1.13 -1.26 -5.07 117.38 112.25 1hqi n GLN 32 Ca -0.07 -2.89 -0.44 0.00 -1.94 0.00 0.00 57.00 51.67 1hqi n GLN 32 Cb 0.61 -1.53 -0.09 0.00 0.11 0.00 0.00 30.24 29.34 1hqi n GLN 32 CO 0.00 0.00 0.00 -2.39 -1.44 0.00 0.00 177.06 173.23 1hqi n HIS 33 N 2.48 1.12 -3.43 1.08 1.44 -1.26 -4.52 115.22 112.13 1hqi n HIS 33 Ca 0.25 0.31 -0.20 0.00 -2.01 0.00 0.00 57.72 56.07 1hqi n HIS 33 Cb 0.51 -2.49 0.03 0.00 0.12 0.00 0.00 29.99 28.17 1hqi n HIS 33 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 1hqi n HIS 34 N 11.65 -1.54 0.00 -1.40 8.25 -1.25 -5.07 115.22 125.86 1hqi n HIS 34 Ca 0.51 -1.96 0.00 0.00 -0.26 0.00 0.00 57.72 56.00 1hqi n HIS 34 Cb 0.22 -0.44 0.00 0.00 1.12 0.00 0.00 29.99 30.89 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 -1.88 0.00 -0.00 -0.41 -0.02 -1.26 -4.57 135.00 126.86 1hqi n PRO 35 Ca 0.06 0.26 0.00 0.00 -2.02 0.00 0.00 63.50 61.81 1hqi n PRO 35 Cb 0.54 -1.07 0.01 0.00 -0.02 0.00 0.00 33.50 32.95 1hqi n PRO 35 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1hqi n ALA 36 N -1.28 2.33 -2.65 3.55 0.00 -1.26 -5.03 120.51 116.18 1hqi n ALA 36 Ca 0.00 -0.68 -0.25 0.00 0.00 0.00 0.00 53.44 52.52 1hqi n ALA 36 Cb 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 19.45 19.35 1hqi n ALA 36 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1hqi s MET 37 N -0.38 2.32 -0.38 0.00 -1.94 -1.26 -4.67 119.30 112.99 1hqi s MET 37 Ca 0.01 -1.29 0.01 0.00 -1.71 0.00 0.00 55.69 52.71 1hqi s MET 37 Cb 0.01 -2.24 0.13 0.00 2.01 0.00 0.00 34.83 34.74 1hqi s MET 37 CO 0.01 0.40 0.20 0.96 -0.01 0.00 0.00 175.02 176.58 1hqi s ILE 38 N -2.04 0.76 0.56 2.53 -4.36 -0.95 -3.75 121.20 113.94 1hqi s ILE 38 Ca 0.29 -1.96 -0.07 0.00 -0.26 0.00 0.00 60.65 58.66 1hqi s ILE 38 Cb -0.08 -1.55 -0.02 0.00 1.25 0.00 0.00 42.46 42.07 1hqi s ILE 38 CO 0.19 -0.89 0.88 -0.60 0.24 0.00 0.00 174.94 174.76 1hqi s ARG 39 N 0.92 3.25 0.14 0.37 3.52 -1.26 -1.67 118.95 124.22 1hqi s ARG 39 Ca 0.16 0.20 -0.13 0.00 -0.13 0.00 0.00 55.73 55.83 1hqi s ARG 39 Cb -0.22 -2.28 0.01 0.00 -1.56 0.00 0.00 34.95 30.91 1hqi s ARG 39 CO -0.05 -0.50 0.34 0.42 -0.81 0.00 0.00 175.30 174.70 1hqi s ILE 40 N -2.93 0.08 0.06 4.11 1.09 0.19 -4.22 121.20 119.57 1hqi s ILE 40 Ca 0.52 -0.94 -0.26 0.00 -1.10 0.00 0.00 60.65 58.86 1hqi s ILE 40 Cb -0.11 -1.43 0.08 0.00 -1.06 0.00 0.00 42.46 39.94 1hqi s ILE 40 CO 0.47 -0.36 0.70 -1.83 -0.10 0.00 0.00 174.94 173.81 1hqi s GLU 41 N -3.87 1.10 0.41 2.79 -1.05 -1.26 -1.65 118.70 115.17 1hqi s GLU 41 Ca 0.08 -0.23 0.04 0.00 -0.15 0.00 0.00 54.97 54.70 1hqi s GLU 41 Cb 0.02 0.51 -0.02 0.00 -0.44 0.00 0.00 34.13 34.20 1hqi s GLU 41 CO -0.07 -0.44 0.12 0.00 0.95 0.00 0.00 175.26 175.81 1hqi s ALA 42 N -2.88 2.97 -0.48 -0.84 0.00 -1.05 -4.55 121.76 114.93 1hqi s ALA 42 Ca -0.01 -1.22 0.06 0.00 0.00 0.00 0.00 51.96 50.79 1hqi s ALA 42 Cb -0.01 0.71 0.25 0.00 0.00 0.00 0.00 23.12 24.07 1hqi s ALA 42 CO -0.06 -0.32 0.90 -0.85 0.00 0.00 0.00 175.76 175.43 1hqi n GLU 43 N -0.93 0.81 -0.74 0.00 0.28 -1.25 -1.96 120.64 116.85 1hqi n GLU 43 Ca -0.07 -1.85 0.00 0.00 -0.16 0.00 0.00 57.16 55.09 1hqi n GLU 43 Cb 0.65 -1.41 0.00 0.00 1.43 0.00 0.00 31.44 32.12 1hqi n GLU 43 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 177.13 178.14 1hqi n LYS 44 N 1.47 0.00 -4.87 3.44 4.81 0.76 -4.77 118.16 119.00 1hqi n LYS 44 Ca 0.09 0.00 -0.27 0.00 -0.87 0.00 0.00 58.31 57.27 1hqi n LYS 44 Cb 0.63 0.00 -0.16 0.00 0.02 0.00 0.00 35.03 35.52 1hqi n LYS 44 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 1hqi s ARG 45 N -1.02 1.86 0.23 1.64 0.52 -1.26 -0.18 118.95 120.74 1hqi s ARG 45 Ca 0.00 -0.63 0.06 0.00 -0.52 0.00 0.00 55.73 54.64 1hqi s ARG 45 Cb 0.00 -1.61 -0.05 0.00 0.52 0.00 0.00 34.95 33.81 1hqi s ARG 45 CO 0.00 0.25 -0.09 -0.51 0.02 0.00 0.00 175.30 174.97 1hqi s LEU 46 N 0.03 2.48 -0.22 2.53 1.43 0.02 -4.95 118.68 120.00 1hqi s LEU 46 Ca -0.04 -1.11 -0.35 0.00 -1.03 0.00 0.00 54.13 51.60 1hqi s LEU 46 Cb -0.12 -0.58 0.15 0.00 0.03 0.00 0.00 46.19 45.67 1hqi s LEU 46 CO 0.02 -0.30 1.25 -1.83 0.23 0.00 0.00 176.35 175.73 1hqi s GLU 47 N -3.71 0.24 0.06 1.70 -1.05 -1.25 -2.41 118.70 112.27 1hqi s GLU 47 Ca 0.25 -0.07 -0.16 0.00 -0.15 0.00 0.00 54.97 54.84 1hqi s GLU 47 Cb 0.02 0.11 0.03 0.00 -0.44 0.00 0.00 34.13 33.85 1hqi s GLU 47 CO 0.08 -0.10 0.38 0.42 0.95 0.00 0.00 175.26 176.99 1hqi s ILE 48 N -2.17 0.07 0.00 1.83 1.01 0.49 -4.95 121.20 117.48 1hqi s ILE 48 Ca 0.09 -0.55 0.00 0.00 0.00 0.00 0.00 60.65 60.19 1hqi s ILE 48 Cb -0.01 -1.00 0.00 0.00 0.01 0.00 0.00 42.46 41.46 1hqi s ILE 48 CO -0.04 -0.31 0.00 -1.14 0.00 0.00 0.00 174.94 173.45 1hqi n ARG 49 N 0.38 0.00 0.00 2.79 0.63 -1.26 -2.20 116.66 116.99 1hqi n ARG 49 Ca -0.18 0.00 0.01 0.00 -0.92 0.00 0.00 57.85 56.76 1hqi n ARG 49 Cb 0.60 0.00 0.06 0.00 0.45 0.00 0.00 32.46 33.58 1hqi n ARG 49 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1hqi n ARG 50 N 0.00 0.04 0.16 -0.14 3.00 -1.26 -2.66 116.66 115.80 1hqi n ARG 50 Ca 0.00 0.24 0.08 0.00 -0.01 0.00 0.00 57.85 58.16 1hqi n ARG 50 Cb 0.00 -1.50 0.42 0.00 0.00 0.00 0.00 32.46 31.38 1hqi n ARG 50 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 1hqi n GLU 51 N -1.26 0.10 -0.34 5.56 2.13 -1.26 -1.18 120.64 124.39 1hqi n GLU 51 Ca 0.01 0.59 0.02 0.00 0.66 0.00 0.00 57.16 58.43 1hqi n GLU 51 Cb 0.02 -2.04 0.19 0.00 0.27 0.00 0.00 31.44 29.88 1hqi n GLU 51 CO 0.00 0.00 0.00 1.15 -0.41 0.00 0.00 177.13 177.87 1hqi h THR 52 N 0.00 1.13 -0.78 6.31 2.02 -1.77 0.15 112.91 119.98 1hqi h THR 52 Ca 0.00 -0.40 0.19 0.00 0.77 0.00 0.00 66.41 66.97 1hqi h THR 52 Cb 0.40 -0.13 -0.04 0.00 -1.74 0.00 0.00 68.15 66.63 1hqi h THR 52 CO 0.00 0.21 0.54 0.58 0.37 0.00 0.00 175.52 177.22 1hqi h VAL 53 N 1.17 0.69 -0.50 3.16 2.07 -1.46 0.71 116.25 122.09 1hqi h VAL 53 Ca 0.39 -0.07 -0.12 0.00 0.82 0.00 0.00 66.70 67.72 1hqi h VAL 53 Cb 0.07 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 30.27 1hqi h VAL 53 CO -0.13 0.04 -0.15 -0.08 0.02 0.00 0.00 177.57 177.27 1hqi h GLU 54 N 0.22 0.97 -0.00 1.57 4.81 -0.88 -2.35 114.58 118.92 1hqi h GLU 54 Ca 0.39 -0.38 0.01 0.00 -0.13 0.00 0.00 59.36 59.25 1hqi h GLU 54 Cb 1.19 -0.05 -0.04 0.00 0.63 0.00 0.00 28.75 30.49 1hqi h GLU 54 CO -0.08 1.06 -0.36 1.49 -0.73 0.00 0.00 179.01 180.38 1hqi h GLU 55 N 0.83 -0.44 -1.12 1.92 4.81 0.70 0.40 114.58 121.68 1hqi h GLU 55 Ca 0.12 0.03 0.32 0.00 -0.13 0.00 0.00 59.36 59.70 1hqi h GLU 55 Cb 0.71 0.10 -0.06 0.00 0.63 0.00 0.00 28.75 30.13 1hqi h GLU 55 CO 0.05 -0.29 0.79 -0.97 -0.73 0.00 0.00 179.01 177.86 1hqi h ASN 56 N -0.45 0.10 0.18 1.04 -0.00 -1.37 0.26 115.58 115.33 1hqi h ASN 56 Ca 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 56.30 56.34 1hqi h ASN 56 Cb 0.49 0.00 -0.04 0.00 -0.00 0.00 0.00 38.32 38.77 1hqi h ASN 56 CO -0.24 0.02 -0.49 0.25 -0.00 0.00 0.00 177.43 176.96 1hqi h LEU 57 N 0.08 -1.43 -2.02 0.34 5.85 0.35 2.21 115.31 120.68 1hqi h LEU 57 Ca 0.56 0.15 0.08 0.00 0.84 0.00 0.00 57.88 59.51 1hqi h LEU 57 Cb 2.05 0.52 -0.01 0.00 0.37 0.00 0.00 40.66 43.59 1hqi h LEU 57 CO -0.07 -0.55 0.38 1.23 -0.34 0.00 0.00 178.44 179.09 1hqi h GLY 58 N -0.76 0.00 0.00 3.75 0.00 -0.17 -3.43 103.07 102.46 1hqi h GLY 58 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1hqi h GLY 58 CO -0.24 0.00 0.00 -2.13 0.00 0.00 0.00 176.54 174.17 1hqi n ARG 59 N -3.55 0.00 -2.48 4.80 0.63 0.74 -4.71 116.66 112.10 1hqi n ARG 59 Ca 0.04 0.00 -0.03 0.00 -0.92 0.00 0.00 57.85 56.94 1hqi n ARG 59 Cb 0.52 0.00 -0.03 0.00 0.45 0.00 0.00 32.46 33.40 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 -0.23 -3.56 -0.01 5.13 0.00 -0.40 -3.80 120.51 117.65 1hqi n ALA 60 Ca 0.00 1.53 -0.00 0.00 0.00 0.00 0.00 53.44 54.97 1hqi n ALA 60 Cb 0.00 -3.00 -0.00 0.00 0.00 0.00 0.00 19.45 16.45 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 1.17 0.00 -3.24 0.00 -0.00 -1.26 -4.68 117.44 109.42 1hqi n TRP 61 Ca -0.24 0.00 -0.36 0.00 -0.00 0.00 0.00 57.50 56.90 1hqi n TRP 61 Cb 0.37 -0.00 -0.03 0.00 -0.00 0.00 0.00 31.31 31.65 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 0.03 5.13 -0.43 5.87 2.03 -1.25 -4.82 116.55 123.11 1hqi n ASP 62 Ca 0.00 -3.40 0.08 0.00 0.52 0.00 0.00 54.79 51.99 1hqi n ASP 62 Cb 0.00 -1.00 0.30 0.00 -0.72 0.00 0.00 41.12 39.70 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 1.23 0.22 -0.51 5.18 0.31 -1.26 -4.26 118.33 119.24 1hqi n VAL 63 Ca 0.27 -0.29 0.42 0.00 -0.01 0.00 0.00 64.34 64.74 1hqi n VAL 63 Cb 0.37 0.18 0.71 0.00 -0.91 0.00 0.00 33.84 34.19 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 1.55 0.04 0.08 5.55 7.50 -1.97 0.84 115.11 128.71 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 0.35 -0.01 0.00 0.00 0.05 0.00 0.00 27.48 27.87 1hqi h GLN 64 CO 0.00 0.03 -0.04 0.93 -1.50 0.00 0.00 178.83 178.25 1hqi h GLU 65 N 0.04 -0.10 0.00 1.46 4.39 -2.02 -1.99 114.58 116.37 1hqi h GLU 65 Ca 0.85 0.01 0.00 0.00 0.34 0.00 0.00 59.36 60.55 1hqi h GLU 65 Cb 2.93 0.02 0.00 0.00 -0.10 0.00 0.00 28.75 31.60 1hqi h GLU 65 CO -0.29 0.09 0.00 -1.33 -1.16 0.00 0.00 179.01 176.32 1hqi n MET 66 N -5.05 0.58 -0.28 2.33 2.81 0.27 -4.00 117.12 113.77 1hqi n MET 66 Ca -0.08 0.03 0.30 0.00 -1.81 0.00 0.00 57.70 56.14 1hqi n MET 66 Cb 0.14 -1.50 0.47 0.00 -0.71 0.00 0.00 33.22 31.62 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 -1.13 0.00 -0.34 4.03 -0.00 0.23 -1.33 117.00 118.46 1hqi n LEU 67 Ca 0.15 0.74 0.18 0.00 -0.00 0.00 0.00 56.01 57.08 1hqi n LEU 67 Cb 0.13 -0.28 0.34 0.00 -0.00 0.00 0.00 43.42 43.62 1hqi n LEU 67 CO 0.16 -0.74 0.84 1.33 -0.00 0.00 0.00 177.39 178.98 1hqi n VAL 68 N -3.22 -0.42 -2.02 1.47 0.24 -1.26 -4.36 118.33 108.77 1hqi n VAL 68 Ca 0.25 2.16 -0.36 0.00 -2.04 0.00 0.00 64.34 64.35 1hqi n VAL 68 Cb 1.51 -3.21 0.03 0.00 -1.47 0.00 0.00 33.84 30.70 1hqi n VAL 68 CO 0.00 0.00 0.00 1.51 -2.14 0.00 0.00 176.83 176.20 1hqi s ASP 69 N -4.92 5.28 1.15 -1.34 1.47 -0.44 -4.96 116.67 112.91 1hqi s ASP 69 Ca -0.12 2.41 -0.13 0.00 1.18 0.00 0.00 52.55 55.89 1hqi s ASP 69 Cb 0.30 -2.60 0.28 0.00 -0.34 0.00 0.00 42.92 40.56 1hqi s ASP 69 CO 0.78 -1.53 1.03 -0.69 0.68 0.00 0.00 175.17 175.43 1hqi s VAL 70 N -1.57 2.01 0.05 2.11 1.01 -0.89 -4.54 120.40 118.58 1hqi s VAL 70 Ca 0.76 0.00 -0.05 0.00 0.00 0.00 0.00 61.98 62.69 1hqi s VAL 70 Cb -0.31 -2.13 -0.02 0.00 0.00 0.00 0.00 36.38 33.93 1hqi s VAL 70 CO 0.34 -0.00 0.09 -0.63 0.00 0.00 0.00 175.10 174.89 1hqi s ILE 71 N -2.54 0.16 -0.21 2.22 1.01 -1.25 -1.87 121.20 118.72 1hqi s ILE 71 Ca 0.68 -1.30 -0.26 0.00 0.00 0.00 0.00 60.65 59.78 1hqi s ILE 71 Cb -0.24 -1.16 0.07 0.00 0.01 0.00 0.00 42.46 41.14 1hqi s ILE 71 CO 0.64 -0.71 0.69 -0.89 0.00 0.00 0.00 174.94 174.66 1hqi s THR 72 N -3.24 0.00 0.12 2.92 2.01 0.54 -4.78 115.64 113.21 1hqi s THR 72 Ca 0.00 -0.01 -0.05 0.00 0.31 0.00 0.00 61.69 61.95 1hqi s THR 72 Cb 0.03 -0.97 -0.02 0.00 0.01 0.00 0.00 72.50 71.55 1hqi s THR 72 CO -0.08 -0.00 0.14 0.27 -0.69 0.00 0.00 174.62 174.26 1hqi s ILE 73 N -0.01 0.12 -0.36 1.82 -4.36 -1.24 -0.95 121.20 116.22 1hqi s ILE 73 Ca -0.03 -1.58 -0.02 0.00 -0.26 0.00 0.00 60.65 58.76 1hqi s ILE 73 Cb -0.04 -1.75 0.26 0.00 1.25 0.00 0.00 42.46 42.18 1hqi s ILE 73 CO 0.03 -0.54 1.16 0.61 0.24 0.00 0.00 174.94 176.44 1hqi n GLY 74 N -0.09 -1.49 0.00 6.27 0.00 0.89 -4.69 105.19 106.08 1hqi n GLY 74 Ca -0.09 0.93 0.00 0.00 0.00 0.00 0.00 46.02 46.86 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 1.75 2.99 3.55 -0.02 0.00 -1.26 -0.40 105.19 111.80 1hqi n GLY 75 Ca 0.04 -0.37 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 1hqi n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1hqi s ASN 76 N 0.00 -0.68 -0.03 1.61 4.22 -1.25 -4.78 114.94 114.03 1hqi s ASN 76 Ca 0.00 1.29 0.11 0.00 -2.14 0.00 0.00 52.86 52.12 1hqi s ASN 76 Cb 0.00 1.30 0.19 0.00 1.28 0.00 0.00 41.25 44.02 1hqi s ASN 76 CO 0.00 -0.22 1.10 0.52 -2.04 0.00 0.00 177.10 176.45 1hqi n VAL 77 N 2.82 0.05 -0.34 3.54 0.31 -1.24 -4.79 118.33 118.68 1hqi n VAL 77 Ca -0.14 -0.51 0.20 0.00 -0.01 0.00 0.00 64.34 63.88 1hqi n VAL 77 Cb 0.56 0.73 0.44 0.00 -0.91 0.00 0.00 33.84 34.66 1hqi n VAL 77 CO 0.00 0.00 0.00 -2.24 -1.32 0.00 0.00 176.83 173.27 1hqi h ASP 78 N 0.50 0.58 -3.50 4.52 2.03 0.57 -2.95 116.42 118.17 1hqi h ASP 78 Ca -0.43 0.13 -0.70 0.00 -0.73 0.00 0.00 57.03 55.30 1hqi h ASP 78 Cb 1.57 0.05 -0.32 0.00 -0.83 0.00 0.00 39.33 39.79 1hqi h ASP 78 CO -0.13 0.05 -0.53 -1.61 -1.03 0.00 0.00 179.24 175.99 1hqi s GLU 79 N -5.67 2.30 0.01 4.15 0.41 -1.26 -1.64 118.70 116.99 1hqi s GLU 79 Ca -0.10 -1.62 -0.01 0.00 -0.41 0.00 0.00 54.97 52.84 1hqi s GLU 79 Cb 0.27 -3.61 -0.00 0.00 -1.78 0.00 0.00 34.13 29.01 1hqi s GLU 79 CO 0.80 -0.98 -0.01 -3.47 -0.49 0.00 0.00 175.26 171.11 1hqi n ASP 80 N 4.73 0.20 0.00 -0.19 -0.08 -1.25 -4.95 116.55 115.02 1hqi n ASP 80 Ca -0.07 0.03 0.00 0.00 -1.51 0.00 0.00 54.79 53.24 1hqi n ASP 80 Cb 0.42 -0.17 0.00 0.00 2.34 0.00 0.00 41.12 43.71 1hqi n ASP 80 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 1hqi n ASP 81 N -2.69 0.00 0.00 1.67 8.00 -1.26 -5.00 116.55 117.27 1hqi n ASP 81 Ca -0.01 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.49 1hqi n ASP 81 Cb 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.12 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 0.00 0.46 0.00 -2.24 8.00 -1.26 -5.00 116.55 116.51 1hqi n ASP 82 Ca 0.00 -1.01 0.00 0.00 0.71 0.00 0.00 54.79 54.49 1hqi n ASP 82 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1hqi n ASP 82 CO 0.00 0.00 0.00 -2.11 -0.39 0.00 0.00 177.20 174.70 1hqi n ARG 83 N -0.00 0.00 -3.26 -1.24 0.00 -1.26 -4.95 116.66 105.94 1hqi n ARG 83 Ca 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 57.85 57.88 1hqi n ARG 83 Cb 0.14 0.00 -0.04 0.00 -0.00 0.00 0.00 32.46 32.57 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 1.71 -0.37 0.35 2.89 2.19 -0.94 -4.63 117.98 119.19 1hqi s PHE 84 Ca 0.00 0.59 0.03 0.00 0.33 0.00 0.00 56.93 57.88 1hqi s PHE 84 Cb 0.00 0.20 -0.04 0.00 -1.31 0.00 0.00 43.02 41.87 1hqi s PHE 84 CO 0.00 -0.19 0.13 0.54 1.83 0.00 0.00 175.22 177.53 1hqi s VAL 85 N 2.36 0.62 -0.30 3.12 0.11 -0.65 -0.38 120.40 125.28 1hqi s VAL 85 Ca -0.01 -2.00 -0.17 0.00 -2.93 0.00 0.00 61.98 56.87 1hqi s VAL 85 Cb -0.04 -2.50 0.20 0.00 -1.53 0.00 0.00 36.38 32.51 1hqi s VAL 85 CO -0.16 0.00 1.24 -0.22 -3.33 0.00 0.00 175.10 172.64 1hqi s LEU 86 N -3.49 -0.10 0.00 2.54 1.98 -1.01 0.12 118.68 118.72 1hqi s LEU 86 Ca 0.31 0.16 0.00 0.00 -2.89 0.00 0.00 54.13 51.71 1hqi s LEU 86 Cb 0.05 1.15 0.00 0.00 0.66 0.00 0.00 46.19 48.05 1hqi s LEU 86 CO 0.16 -0.03 0.00 -0.62 -1.89 0.00 0.00 176.35 173.97 1hqi n GLU 87 N 3.06 2.35 0.00 1.98 1.02 -1.26 -0.80 120.64 126.99 1hqi n GLU 87 Ca -0.17 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 56.97 1hqi n GLU 87 Cb 0.56 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.98 1hqi n GLU 87 CO 0.00 0.00 0.00 -2.67 1.18 0.00 0.00 177.13 175.64 1hqi n TRP 88 N 0.00 -0.55 0.00 -0.32 4.27 0.75 -4.42 117.44 117.16 1hqi n TRP 88 Ca 0.00 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.61 1hqi n TRP 88 Cb 0.00 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 29.95 1hqi n TRP 88 CO 0.00 0.00 0.00 1.17 -2.29 0.00 0.00 177.69 176.57 1hqi n LYS 89 N 0.00 1.50 0.00 -2.67 4.81 0.14 -3.94 118.16 118.00 1hqi n LYS 89 Ca 0.00 0.00 0.08 0.00 -0.87 0.00 0.00 58.31 57.52 1hqi n LYS 89 Cb 0.00 0.00 0.07 0.00 0.02 0.00 0.00 35.03 35.12 1hqi n LYS 89 CO 0.00 0.00 0.00 -1.71 1.17 0.00 0.00 177.40 176.86