#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 -1.51 0.00 7.83 7.64 -1.26 -4.99 113.62 121.33 1hqi n SER 2 Ca 0.00 -2.32 0.00 0.00 1.01 0.00 0.00 58.87 57.56 1hqi n SER 2 Cb 0.00 1.34 0.00 0.00 -1.01 0.00 0.00 64.21 64.54 1hqi n SER 2 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1hqi n SER 3 N 0.37 1.60 -4.06 6.43 3.41 -1.26 -4.80 113.62 115.32 1hqi n SER 3 Ca -0.04 -1.77 -0.09 0.00 -0.26 0.00 0.00 58.87 56.70 1hqi n SER 3 Cb 0.74 0.00 -0.09 0.00 -0.26 0.00 0.00 64.21 64.60 1hqi n SER 3 CO 0.00 0.00 0.00 -1.48 -0.16 0.00 0.00 175.04 173.40 1hqi s LEU 4 N -0.77 1.47 0.26 1.04 2.34 -1.02 -0.30 118.68 121.70 1hqi s LEU 4 Ca 0.00 -1.05 0.03 0.00 0.06 0.00 0.00 54.13 53.18 1hqi s LEU 4 Cb 0.00 0.67 -0.05 0.00 -0.56 0.00 0.00 46.19 46.25 1hqi s LEU 4 CO 0.00 -0.79 0.03 0.68 -1.06 0.00 0.00 176.35 175.21 1hqi s VAL 5 N -4.00 1.01 -0.08 1.48 -7.23 -0.92 -4.73 120.40 105.93 1hqi s VAL 5 Ca 0.20 -2.02 -0.05 0.00 -1.81 0.00 0.00 61.98 58.29 1hqi s VAL 5 Cb 0.06 -2.51 0.03 0.00 0.56 0.00 0.00 36.38 34.52 1hqi s VAL 5 CO 0.00 -0.19 0.19 -0.47 -0.31 0.00 0.00 175.10 174.32 1hqi s TYR 6 N -3.43 -0.22 -0.27 2.82 5.04 -0.96 -1.69 117.35 118.63 1hqi s TYR 6 Ca 0.32 0.55 -0.23 0.00 -2.44 0.00 0.00 57.07 55.27 1hqi s TYR 6 Cb 0.07 0.03 0.08 0.00 0.35 0.00 0.00 41.96 42.48 1hqi s TYR 6 CO 0.11 -0.14 0.73 0.96 -1.34 0.00 0.00 175.55 175.87 1hqi s ILE 7 N 0.57 0.00 0.37 3.14 -4.36 -0.63 0.32 121.20 120.61 1hqi s ILE 7 Ca -0.04 0.00 0.08 0.00 -0.26 0.00 0.00 60.65 60.43 1hqi s ILE 7 Cb -0.05 -1.00 -0.07 0.00 1.25 0.00 0.00 42.46 42.58 1hqi s ILE 7 CO -0.03 0.00 -0.03 0.00 0.24 0.00 0.00 174.94 175.12 1hqi s ALA 8 N 0.65 2.99 0.00 2.27 0.00 -0.31 0.13 121.76 127.49 1hqi s ALA 8 Ca -0.02 -2.19 -0.28 0.00 0.00 0.00 0.00 51.96 49.47 1hqi s ALA 8 Cb -0.05 0.11 0.09 0.00 0.00 0.00 0.00 23.12 23.27 1hqi s ALA 8 CO -0.04 -0.05 0.76 -0.06 0.00 0.00 0.00 175.76 176.37 1hqi s PHE 9 N -2.72 -0.50 -0.43 0.00 0.08 -0.41 -1.15 117.98 112.86 1hqi s PHE 9 Ca 0.34 0.61 0.04 0.00 0.12 0.00 0.00 56.93 58.03 1hqi s PHE 9 Cb 0.07 0.49 0.12 0.00 -0.57 0.00 0.00 43.02 43.12 1hqi s PHE 9 CO 0.17 -0.62 0.16 -1.14 -0.10 0.00 0.00 175.22 173.69 1hqi s GLN 10 N -2.35 1.67 -0.10 0.44 -0.44 0.34 -0.70 119.66 118.52 1hqi s GLN 10 Ca -0.02 -2.20 -0.01 0.00 -2.50 0.00 0.00 55.36 50.63 1hqi s GLN 10 Cb -0.01 -3.16 -0.03 0.00 -1.64 0.00 0.00 33.01 28.17 1hqi s GLN 10 CO -0.02 -1.03 -0.04 0.16 0.50 0.00 0.00 175.29 174.86 1hqi s ASP 11 N 0.35 4.89 0.17 6.67 1.47 -1.25 -2.26 116.67 126.72 1hqi s ASP 11 Ca 0.14 0.01 0.26 0.00 1.18 0.00 0.00 52.55 54.15 1hqi s ASP 11 Cb -0.22 -1.43 0.90 0.00 -0.34 0.00 0.00 42.92 41.83 1hqi s ASP 11 CO -0.05 0.32 1.80 -3.20 0.68 0.00 0.00 175.17 174.72 1hqi n ASN 12 N 2.51 0.64 -4.58 2.11 4.05 -1.26 -4.65 115.26 114.08 1hqi n ASN 12 Ca -0.18 0.57 -0.41 0.00 0.45 0.00 0.00 54.58 55.00 1hqi n ASN 12 Cb 0.53 -0.73 -0.03 0.00 1.23 0.00 0.00 39.78 40.78 1hqi n ASN 12 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 1hqi s ASP 13 N -4.19 5.92 0.19 1.20 -1.08 -1.26 -4.80 116.67 112.65 1hqi s ASP 13 Ca 0.11 0.61 0.13 0.00 -0.52 0.00 0.00 52.55 52.88 1hqi s ASP 13 Cb 0.13 -2.54 0.70 0.00 -1.46 0.00 0.00 42.92 39.76 1hqi s ASP 13 CO 0.57 -1.81 1.41 -3.20 0.52 0.00 0.00 175.17 172.65 1hqi n ASN 14 N 10.31 0.34 -0.31 -0.34 5.15 -1.26 -1.86 115.26 127.29 1hqi n ASN 14 Ca 0.17 0.65 0.06 0.00 -0.60 0.00 0.00 54.58 54.87 1hqi n ASN 14 Cb 0.49 -0.70 0.22 0.00 -0.53 0.00 0.00 39.78 39.26 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 2.03 1.30 -0.92 5.20 0.00 -1.95 0.30 119.26 125.22 1hqi h ALA 15 Ca 0.00 0.06 0.07 0.00 0.00 0.00 0.00 54.91 55.04 1hqi h ALA 15 Cb 0.02 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 17.67 1hqi h ALA 15 CO 0.00 0.00 0.60 0.00 0.00 0.00 0.00 179.25 179.85 1hqi h ARG 16 N 0.73 1.01 -0.71 0.00 2.47 -1.76 -0.80 114.38 115.31 1hqi h ARG 16 Ca 0.46 -0.06 0.03 0.00 -1.26 0.00 0.00 59.98 59.15 1hqi h ARG 16 Cb 0.57 -0.23 -0.04 0.00 -1.65 0.00 0.00 29.97 28.62 1hqi h ARG 16 CO -0.32 0.67 0.45 -0.92 0.56 0.00 0.00 179.97 180.40 1hqi h TYR 17 N 1.04 0.84 -0.06 3.04 5.03 -0.58 0.31 116.97 126.58 1hqi h TYR 17 Ca 0.40 0.02 0.04 0.00 2.58 0.00 0.00 58.73 61.77 1hqi h TYR 17 Cb 0.22 -0.27 -0.04 0.00 1.55 0.00 0.00 36.73 38.18 1hqi h TYR 17 CO -0.00 0.48 -0.20 0.28 -1.32 0.00 0.00 178.16 177.40 1hqi h VAL 18 N 0.87 0.52 0.00 1.81 2.07 -0.74 0.29 116.25 121.07 1hqi h VAL 18 Ca 0.29 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.80 1hqi h VAL 18 Cb 0.02 0.52 -0.00 0.00 -1.52 0.00 0.00 31.29 30.30 1hqi h VAL 18 CO -0.11 0.00 -0.05 0.58 0.02 0.00 0.00 177.57 178.01 1hqi h VAL 19 N -0.28 0.44 0.00 2.57 2.07 -1.13 -0.17 116.25 119.74 1hqi h VAL 19 Ca 0.08 -0.24 -0.12 0.00 0.82 0.00 0.00 66.70 67.24 1hqi h VAL 19 Cb 0.39 1.16 -0.02 0.00 -1.52 0.00 0.00 31.29 31.31 1hqi h VAL 19 CO -0.23 0.05 -0.57 -0.08 0.02 0.00 0.00 177.57 176.75 1hqi h GLU 20 N 0.00 0.00 -0.16 1.57 4.81 0.16 -2.26 114.58 118.70 1hqi h GLU 20 Ca -0.00 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.13 1hqi h GLU 20 Cb 0.16 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.54 1hqi h GLU 20 CO 0.01 0.57 -0.31 0.00 -0.73 0.00 0.00 179.01 178.55 1hqi h ALA 21 N 1.43 0.25 -0.24 2.92 0.00 0.10 -1.99 119.26 121.74 1hqi h ALA 21 Ca -0.01 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.47 1hqi h ALA 21 Cb 1.25 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 1hqi h ALA 21 CO 0.07 0.28 0.08 0.82 0.00 0.00 0.00 179.25 180.50 1hqi h ILE 22 N 0.12 1.19 -0.35 0.00 2.04 -1.48 -0.80 117.51 118.22 1hqi h ILE 22 Ca 0.01 -0.59 0.06 0.00 1.00 0.00 0.00 64.86 65.34 1hqi h ILE 22 Cb 0.90 1.13 -0.06 0.00 -0.74 0.00 0.00 36.82 38.06 1hqi h ILE 22 CO 0.07 0.19 -0.01 0.40 0.00 0.00 0.00 178.15 178.80 1hqi h ILE 23 N 0.22 0.73 -0.24 -0.67 2.04 -1.40 0.15 117.51 118.34 1hqi h ILE 23 Ca 0.08 -0.03 -0.02 0.00 1.00 0.00 0.00 64.86 65.89 1hqi h ILE 23 Cb 0.22 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 36.92 1hqi h ILE 23 CO -0.00 0.02 0.07 1.56 0.00 0.00 0.00 178.15 179.79 1hqi h GLN 24 N 0.09 0.33 -1.10 2.37 4.20 -1.14 -0.57 115.11 119.29 1hqi h GLN 24 Ca 0.17 -0.04 0.31 0.00 0.06 0.00 0.00 58.65 59.15 1hqi h GLN 24 Cb 0.24 -0.06 -0.11 0.00 0.30 0.00 0.00 27.48 27.85 1hqi h GLN 24 CO -0.29 0.31 0.70 0.22 -0.67 0.00 0.00 178.83 179.09 1hqi h ASP 25 N 0.33 0.42 -3.53 1.46 3.58 0.82 -3.37 116.42 116.14 1hqi h ASP 25 Ca 0.08 0.11 -0.52 0.00 0.42 0.00 0.00 57.03 57.12 1hqi h ASP 25 Cb 0.12 0.05 -0.02 0.00 1.72 0.00 0.00 39.33 41.20 1hqi h ASP 25 CO -0.00 0.01 0.37 0.20 -2.88 0.00 0.00 179.24 176.93 1hqi s ASN 26 N -5.06 7.46 -0.17 2.28 0.01 -0.22 -4.92 114.94 114.33 1hqi s ASN 26 Ca -0.09 1.78 -0.03 0.00 -0.71 0.00 0.00 52.86 53.81 1hqi s ASN 26 Cb 0.27 -2.59 -0.05 0.00 0.41 0.00 0.00 41.25 39.30 1hqi s ASN 26 CO 0.80 -0.11 2.80 -0.81 -1.51 0.00 0.00 177.10 178.27 1hqi n PRO 27 N 3.01 1.86 0.00 -0.60 -0.05 -1.26 -3.84 135.00 134.12 1hqi n PRO 27 Ca 0.03 -1.24 0.00 0.00 -0.05 0.00 0.00 63.50 62.24 1hqi n PRO 27 Cb 0.49 -1.77 0.00 0.00 -0.05 0.00 0.00 33.50 32.18 1hqi n PRO 27 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 175.50 177.03 1hqi n HIS 28 N 1.51 -0.67 -1.76 0.54 -0.00 -1.26 -5.10 115.22 108.48 1hqi n HIS 28 Ca 0.33 0.00 -0.39 0.00 0.46 0.00 0.00 57.72 58.12 1hqi n HIS 28 Cb 0.68 0.27 0.03 0.00 -0.12 0.00 0.00 29.99 30.85 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 -2.04 1.89 -2.85 1.57 0.00 -1.25 -4.99 120.51 112.84 1hqi n ALA 29 Ca 0.00 0.20 -0.37 0.00 0.00 0.00 0.00 53.44 53.27 1hqi n ALA 29 Cb 0.00 -2.38 -0.07 0.00 0.00 0.00 0.00 19.45 17.00 1hqi n ALA 29 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1hqi s VAL 30 N -1.23 5.32 0.06 0.00 1.01 -1.26 -4.80 120.40 119.49 1hqi s VAL 30 Ca 0.66 0.14 -0.28 0.00 0.00 0.00 0.00 61.98 62.50 1hqi s VAL 30 Cb -0.43 -3.31 0.09 0.00 0.00 0.00 0.00 36.38 32.73 1hqi s VAL 30 CO 0.54 0.61 1.01 0.68 0.00 0.00 0.00 175.10 177.94 1hqi s VAL 31 N -0.96 0.00 0.00 2.92 -7.23 -1.26 -4.27 120.40 109.60 1hqi s VAL 31 Ca 0.14 -0.36 0.00 0.00 -1.81 0.00 0.00 61.98 59.95 1hqi s VAL 31 Cb -0.12 -1.65 0.00 0.00 0.56 0.00 0.00 36.38 35.17 1hqi s VAL 31 CO 0.04 0.00 0.00 0.00 -0.31 0.00 0.00 175.10 174.83 1hqi n GLN 32 N -0.39 0.00 -2.27 4.82 1.13 -1.25 -5.01 117.38 114.41 1hqi n GLN 32 Ca -0.07 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 54.99 1hqi n GLN 32 Cb 0.61 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.96 1hqi n GLN 32 CO 0.00 0.00 0.00 1.58 -1.44 0.00 0.00 177.06 177.20 1hqi n HIS 33 N 0.00 -3.88 0.17 1.08 -0.00 -1.26 -4.87 115.22 106.46 1hqi n HIS 33 Ca 0.00 2.31 0.00 0.00 -0.00 0.00 0.00 57.72 60.03 1hqi n HIS 33 Cb 0.00 -3.25 0.00 0.00 -0.00 0.00 0.00 29.99 26.74 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 1.89 -3.62 0.00 1.57 -0.00 -1.26 -5.02 115.22 108.78 1hqi n HIS 34 Ca 0.00 1.02 0.00 0.00 -0.00 0.00 0.00 57.72 58.74 1hqi n HIS 34 Cb 0.00 2.52 0.00 0.00 -0.00 0.00 0.00 29.99 32.51 1hqi n HIS 34 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1hqi n PRO 35 N -3.25 0.00 0.06 -0.41 -0.04 -1.26 -4.95 135.00 125.14 1hqi n PRO 35 Ca 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 63.50 63.51 1hqi n PRO 35 Cb 0.00 -0.87 0.00 0.00 -0.04 0.00 0.00 33.50 32.59 1hqi n PRO 35 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1hqi n ALA 36 N -0.66 2.75 -1.50 0.55 0.00 -1.26 -5.10 120.51 115.30 1hqi n ALA 36 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 1hqi n ALA 36 Cb 0.00 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.50 1hqi n ALA 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1hqi s MET 37 N -2.00 2.82 0.32 0.00 0.00 -1.26 -4.79 119.30 114.39 1hqi s MET 37 Ca 0.00 1.19 0.08 0.00 0.00 0.00 0.00 55.69 56.96 1hqi s MET 37 Cb 0.00 -1.97 -0.06 0.00 0.00 0.00 0.00 34.83 32.80 1hqi s MET 37 CO 0.00 -1.21 -0.07 0.96 0.00 0.00 0.00 175.02 174.70 1hqi s ILE 38 N -2.67 1.93 0.12 3.16 -4.36 0.12 -3.98 121.20 115.51 1hqi s ILE 38 Ca 0.63 -2.16 0.04 0.00 -0.26 0.00 0.00 60.65 58.90 1hqi s ILE 38 Cb -0.17 -2.58 -0.04 0.00 1.25 0.00 0.00 42.46 40.93 1hqi s ILE 38 CO 0.47 -0.23 -0.10 -0.13 0.24 0.00 0.00 174.94 175.18 1hqi s ARG 39 N -3.68 0.94 0.29 0.37 0.52 -1.26 -1.28 118.95 114.84 1hqi s ARG 39 Ca 0.31 -1.27 -0.12 0.00 -0.52 0.00 0.00 55.73 54.14 1hqi s ARG 39 Cb 0.03 -0.60 0.01 0.00 0.52 0.00 0.00 34.95 34.92 1hqi s ARG 39 CO 0.14 0.09 0.54 0.42 0.02 0.00 0.00 175.30 176.51 1hqi s ILE 40 N -2.72 0.00 0.00 1.52 1.01 0.34 -3.93 121.20 117.41 1hqi s ILE 40 Ca 0.10 -1.36 0.00 0.00 0.00 0.00 0.00 60.65 59.39 1hqi s ILE 40 Cb -0.01 -2.35 0.00 0.00 0.01 0.00 0.00 42.46 40.11 1hqi s ILE 40 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 174.94 176.15 1hqi n GLU 41 N -0.44 0.00 -0.50 2.79 2.13 -1.25 -1.60 120.64 121.76 1hqi n GLU 41 Ca -0.02 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.80 1hqi n GLU 41 Cb 0.61 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.32 1hqi n GLU 41 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1hqi n ALA 42 N -0.43 0.00 -3.39 4.31 0.00 -0.68 -4.41 120.51 115.90 1hqi n ALA 42 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 1hqi n ALA 42 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 1hqi n ALA 42 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1hqi s GLU 43 N 0.16 0.80 0.00 0.00 8.01 -1.26 -2.16 118.70 124.25 1hqi s GLU 43 Ca 0.00 -1.84 0.00 0.00 0.01 0.00 0.00 54.97 53.14 1hqi s GLU 43 Cb 0.00 -1.33 0.00 0.00 -4.31 0.00 0.00 34.13 28.49 1hqi s GLU 43 CO 0.00 -1.34 0.00 1.63 0.01 0.00 0.00 175.26 175.56 1hqi n LYS 44 N 3.20 1.54 -3.64 1.61 4.76 0.59 -4.77 118.16 121.45 1hqi n LYS 44 Ca 0.24 0.00 -0.07 0.00 -2.87 0.00 0.00 58.31 55.62 1hqi n LYS 44 Cb 0.45 0.00 -0.02 0.00 -1.84 0.00 0.00 35.03 33.62 1hqi n LYS 44 CO 0.00 0.00 0.00 -0.98 -1.37 0.00 0.00 177.40 175.05 1hqi s ARG 45 N -0.54 1.15 -0.10 1.97 1.70 -1.26 -2.44 118.95 119.43 1hqi s ARG 45 Ca 0.00 -0.55 -0.30 0.00 -0.47 0.00 0.00 55.73 54.41 1hqi s ARG 45 Cb 0.00 0.44 0.10 0.00 -0.57 0.00 0.00 34.95 34.92 1hqi s ARG 45 CO 0.00 -0.52 0.84 -1.17 -1.08 0.00 0.00 175.30 173.37 1hqi s LEU 46 N -2.76 -0.51 -0.04 -1.89 1.98 0.10 -2.21 118.68 113.36 1hqi s LEU 46 Ca 0.08 0.52 -0.04 0.00 -2.89 0.00 0.00 54.13 51.81 1hqi s LEU 46 Cb -0.02 2.19 0.01 0.00 0.66 0.00 0.00 46.19 49.04 1hqi s LEU 46 CO -0.03 -0.49 0.11 -1.83 -1.89 0.00 0.00 176.35 172.22 1hqi s GLU 47 N -1.28 0.12 0.11 1.98 -1.05 -1.26 -2.34 118.70 114.98 1hqi s GLU 47 Ca -0.06 0.16 -0.01 0.00 -0.15 0.00 0.00 54.97 54.91 1hqi s GLU 47 Cb -0.00 0.05 -0.04 0.00 -0.44 0.00 0.00 34.13 33.70 1hqi s GLU 47 CO 0.05 -0.02 0.03 0.96 0.95 0.00 0.00 175.26 177.22 1hqi s ILE 48 N 0.09 0.17 0.00 1.83 -4.36 -0.51 -4.94 121.20 113.48 1hqi s ILE 48 Ca -0.00 -1.88 0.00 0.00 -0.26 0.00 0.00 60.65 58.50 1hqi s ILE 48 Cb -0.01 -1.89 0.00 0.00 1.25 0.00 0.00 42.46 41.81 1hqi s ILE 48 CO -0.00 -0.63 0.00 0.54 0.24 0.00 0.00 174.94 175.09 1hqi n ARG 49 N -0.04 3.63 0.03 0.37 1.74 -1.26 -2.45 116.66 118.69 1hqi n ARG 49 Ca -0.08 0.00 -0.22 0.00 -0.77 0.00 0.00 57.85 56.78 1hqi n ARG 49 Cb 0.63 0.00 -0.14 0.00 -1.02 0.00 0.00 32.46 31.93 1hqi n ARG 49 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 1hqi h ARG 50 N 0.00 0.32 -0.59 5.56 2.43 -1.93 -3.24 114.38 116.93 1hqi h ARG 50 Ca 0.00 -0.55 0.15 0.00 -0.81 0.00 0.00 59.98 58.77 1hqi h ARG 50 Cb 0.00 0.20 -0.03 0.00 -0.42 0.00 0.00 29.97 29.72 1hqi h ARG 50 CO 0.00 1.26 0.41 1.49 -1.51 0.00 0.00 179.97 181.63 1hqi h GLU 51 N 0.03 0.12 -0.87 0.20 4.81 -1.98 0.23 114.58 117.11 1hqi h GLU 51 Ca -0.38 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 58.82 1hqi h GLU 51 Cb 2.02 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 31.34 1hqi h GLU 51 CO 0.12 0.08 0.46 1.15 -0.73 0.00 0.00 179.01 180.08 1hqi h THR 52 N 0.12 1.26 -1.27 0.32 2.02 -1.94 -0.20 112.91 113.22 1hqi h THR 52 Ca 0.28 -0.68 0.37 0.00 0.77 0.00 0.00 66.41 67.15 1hqi h THR 52 Cb 0.95 0.10 -0.08 0.00 -1.74 0.00 0.00 68.15 67.39 1hqi h THR 52 CO -0.03 0.30 0.87 0.58 0.37 0.00 0.00 175.52 177.61 1hqi h VAL 53 N 1.23 0.34 -0.12 3.16 2.07 -0.68 1.29 116.25 123.54 1hqi h VAL 53 Ca 0.30 -0.04 -0.07 0.00 0.82 0.00 0.00 66.70 67.71 1hqi h VAL 53 Cb 0.06 0.20 0.00 0.00 -1.52 0.00 0.00 31.29 30.03 1hqi h VAL 53 CO -0.04 0.02 -0.22 -0.08 0.02 0.00 0.00 177.57 177.27 1hqi h GLU 54 N 0.13 0.36 -0.02 1.57 4.81 -1.08 -2.37 114.58 117.96 1hqi h GLU 54 Ca 0.67 -0.22 0.04 0.00 -0.13 0.00 0.00 59.36 59.71 1hqi h GLU 54 Cb 2.30 0.03 -0.05 0.00 0.63 0.00 0.00 28.75 31.65 1hqi h GLU 54 CO -0.17 0.82 -0.31 0.93 -0.73 0.00 0.00 179.01 179.55 1hqi h GLU 55 N -0.06 -0.43 -0.72 1.92 4.39 0.18 0.41 114.58 120.26 1hqi h GLU 55 Ca 0.01 0.03 0.12 0.00 0.34 0.00 0.00 59.36 59.85 1hqi h GLU 55 Cb 0.80 0.10 -0.05 0.00 -0.10 0.00 0.00 28.75 29.50 1hqi h GLU 55 CO 0.05 -0.29 0.48 -0.91 -1.16 0.00 0.00 179.01 177.18 1hqi h ASN 56 N -0.45 0.48 0.22 1.42 -0.26 -1.20 -0.78 115.58 115.02 1hqi h ASN 56 Ca 0.07 0.02 0.01 0.00 -0.56 0.00 0.00 56.30 55.83 1hqi h ASN 56 Cb 0.55 -0.08 -0.02 0.00 -1.06 0.00 0.00 38.32 37.70 1hqi h ASN 56 CO -0.28 0.27 -0.27 0.25 -1.06 0.00 0.00 177.43 176.35 1hqi h LEU 57 N 0.52 -0.73 0.00 1.61 5.85 -0.38 2.27 115.31 124.45 1hqi h LEU 57 Ca 0.34 0.07 0.00 0.00 0.84 0.00 0.00 57.88 59.14 1hqi h LEU 57 Cb 0.62 0.26 0.00 0.00 0.37 0.00 0.00 40.66 41.91 1hqi h LEU 57 CO -0.12 -0.38 0.00 0.61 -0.34 0.00 0.00 178.44 178.22 1hqi n GLY 58 N -1.39 -1.01 0.43 3.75 0.00 -0.73 -1.91 105.19 104.33 1hqi n GLY 58 Ca -0.08 -0.06 0.04 0.00 0.00 0.00 0.00 46.02 45.93 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 -1.48 1.72 0.21 1.61 0.63 0.22 -4.47 116.66 115.08 1hqi n ARG 59 Ca 0.04 -1.53 0.12 0.00 -0.92 0.00 0.00 57.85 55.57 1hqi n ARG 59 Cb 0.18 -1.19 0.24 0.00 0.45 0.00 0.00 32.46 32.14 1hqi n ARG 59 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1hqi h ALA 60 N 1.64 1.00 -0.36 5.13 0.00 0.44 -3.09 119.26 124.01 1hqi h ALA 60 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1hqi h ALA 60 Cb 0.54 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.28 1hqi h ALA 60 CO 0.00 0.00 0.12 1.87 0.00 0.00 0.00 179.25 181.24 1hqi n TRP 61 N -2.96 1.22 -1.68 0.00 -0.00 -1.26 -4.11 117.44 108.64 1hqi n TRP 61 Ca 0.04 -0.65 -0.28 0.00 -0.00 0.00 0.00 57.50 56.61 1hqi n TRP 61 Cb 0.50 -0.41 0.06 0.00 -0.00 0.00 0.00 31.31 31.45 1hqi n TRP 61 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 177.69 177.44 1hqi n ASP 62 N 0.08 6.05 -0.35 5.87 9.92 -1.17 -4.57 116.55 132.39 1hqi n ASP 62 Ca 0.20 -3.77 0.13 0.00 -0.53 0.00 0.00 54.79 50.82 1hqi n ASP 62 Cb 0.86 -0.64 0.34 0.00 -0.64 0.00 0.00 41.12 41.03 1hqi n ASP 62 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 1hqi n VAL 63 N -0.83 0.00 0.04 2.53 0.31 -1.26 -4.13 118.33 115.00 1hqi n VAL 63 Ca 0.52 -0.18 0.22 0.00 -0.01 0.00 0.00 64.34 64.89 1hqi n VAL 63 Cb 0.84 0.58 0.68 0.00 -0.91 0.00 0.00 33.84 35.03 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 1.71 0.00 -0.33 5.55 7.50 -1.94 0.23 115.11 127.81 1hqi h GLN 64 Ca 0.00 0.00 -0.05 0.00 0.50 0.00 0.00 58.65 59.10 1hqi h GLN 64 Cb 0.56 0.00 -0.01 0.00 0.05 0.00 0.00 27.48 28.08 1hqi h GLN 64 CO 0.00 0.00 -0.01 0.93 -1.50 0.00 0.00 178.83 178.25 1hqi h GLU 65 N 0.00 0.59 0.00 1.46 4.39 -1.97 -1.96 114.58 117.09 1hqi h GLU 65 Ca 0.24 -0.19 0.00 0.00 0.34 0.00 0.00 59.36 59.75 1hqi h GLU 65 Cb 1.45 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 30.05 1hqi h GLU 65 CO -0.00 0.72 0.03 0.52 -1.16 0.00 0.00 179.01 179.12 1hqi h MET 66 N 0.40 0.00 0.02 2.33 2.86 -0.79 -1.91 114.93 117.84 1hqi h MET 66 Ca 0.09 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.73 1hqi h MET 66 Cb 0.46 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.12 1hqi h MET 66 CO 0.02 0.00 -0.01 1.25 1.06 0.00 0.00 176.91 179.23 1hqi h LEU 67 N 0.00 -0.02 0.36 1.22 5.85 -1.33 -3.28 115.31 118.10 1hqi h LEU 67 Ca 0.00 -0.70 -0.02 0.00 0.84 0.00 0.00 57.88 58.00 1hqi h LEU 67 Cb 0.06 0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.10 1hqi h LEU 67 CO 0.00 0.79 -0.17 0.58 -0.34 0.00 0.00 178.44 179.29 1hqi h VAL 68 N -0.93 0.61 -3.53 1.05 2.07 -1.36 -3.35 116.25 110.80 1hqi h VAL 68 Ca -0.00 -0.54 -0.79 0.00 0.82 0.00 0.00 66.70 66.19 1hqi h VAL 68 Cb 0.72 0.86 -0.26 0.00 -1.52 0.00 0.00 31.29 31.10 1hqi h VAL 68 CO 0.00 0.10 0.37 -1.81 0.02 0.00 0.00 177.57 176.25 1hqi s ASP 69 N -5.00 7.02 -0.07 0.57 1.01 -0.77 -3.75 116.67 115.68 1hqi s ASP 69 Ca -0.14 -3.06 -0.03 0.00 0.71 0.00 0.00 52.55 50.02 1hqi s ASP 69 Cb 0.02 -2.23 -0.04 0.00 1.01 0.00 0.00 42.92 41.68 1hqi s ASP 69 CO 0.53 -0.49 0.08 0.54 0.21 0.00 0.00 175.17 176.05 1hqi s VAL 70 N -0.22 4.93 0.00 -1.27 0.11 -0.96 -3.76 120.40 119.23 1hqi s VAL 70 Ca 0.26 -0.11 0.00 0.00 -2.93 0.00 0.00 61.98 59.19 1hqi s VAL 70 Cb -0.09 -3.16 0.00 0.00 -1.53 0.00 0.00 36.38 31.59 1hqi s VAL 70 CO -0.08 0.53 0.00 -0.38 -3.33 0.00 0.00 175.10 171.84 1hqi n ILE 71 N 1.76 0.00 -4.41 7.04 2.08 -1.25 0.13 119.36 124.71 1hqi n ILE 71 Ca -0.17 0.00 -0.22 0.00 0.56 0.00 0.00 62.75 62.92 1hqi n ILE 71 Cb 0.54 0.00 -0.09 0.00 -0.75 0.00 0.00 39.64 39.34 1hqi n ILE 71 CO 0.00 0.00 0.00 -0.89 0.56 0.00 0.00 176.55 176.22 1hqi s THR 72 N 0.00 0.45 0.17 1.39 2.01 -0.30 -4.88 115.64 114.48 1hqi s THR 72 Ca 0.00 -2.00 -0.23 0.00 0.31 0.00 0.00 61.69 59.77 1hqi s THR 72 Cb 0.00 -2.46 0.06 0.00 0.01 0.00 0.00 72.50 70.12 1hqi s THR 72 CO 0.00 0.00 0.66 -0.63 -0.69 0.00 0.00 174.62 173.96 1hqi s ILE 73 N -3.40 0.00 -0.00 1.82 1.01 -1.26 -1.16 121.20 118.21 1hqi s ILE 73 Ca 0.31 -0.23 0.00 0.00 0.00 0.00 0.00 60.65 60.73 1hqi s ILE 73 Cb 0.04 -1.24 0.00 0.00 0.01 0.00 0.00 42.46 41.27 1hqi s ILE 73 CO 0.17 0.00 0.27 0.61 0.00 0.00 0.00 174.94 175.99 1hqi n GLY 74 N -0.39 -0.71 2.95 6.18 0.00 0.95 -4.67 105.19 109.49 1hqi n GLY 74 Ca -0.13 -0.00 -0.01 0.00 0.00 0.00 0.00 46.02 45.87 1hqi n GLY 74 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1hqi s GLY 75 N -0.02 -1.34 0.00 -0.02 0.00 -1.24 -2.27 107.32 102.43 1hqi s GLY 75 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 44.72 44.81 1hqi s GLY 75 CO -0.00 3.77 0.00 0.70 0.00 0.00 0.00 173.10 177.57 1hqi n ASN 76 N 3.64 0.00 -4.23 1.64 3.02 -1.26 -4.79 115.26 113.28 1hqi n ASN 76 Ca 0.13 0.00 -0.33 0.00 -0.03 0.00 0.00 54.58 54.36 1hqi n ASN 76 Cb 0.58 0.00 -0.16 0.00 -0.61 0.00 0.00 39.78 39.59 1hqi n ASN 76 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 1hqi s VAL 77 N 3.51 2.36 0.05 2.41 0.11 -1.26 -2.26 120.40 125.31 1hqi s VAL 77 Ca 0.00 -0.89 0.02 0.00 -2.93 0.00 0.00 61.98 58.18 1hqi s VAL 77 Cb 0.00 -1.96 -0.04 0.00 -1.53 0.00 0.00 36.38 32.85 1hqi s VAL 77 CO 0.00 0.54 0.06 -1.81 -3.33 0.00 0.00 175.10 170.55 1hqi s ASP 78 N 0.68 5.44 -0.16 3.54 1.11 0.96 -4.91 116.67 123.33 1hqi s ASP 78 Ca -0.09 0.01 -0.07 0.00 0.18 0.00 0.00 52.55 52.58 1hqi s ASP 78 Cb -0.16 -1.46 -0.04 0.00 1.07 0.00 0.00 42.92 42.33 1hqi s ASP 78 CO 0.02 0.22 0.07 -1.83 1.18 0.00 0.00 175.17 174.82 1hqi s GLU 79 N -2.08 3.73 0.00 8.23 1.03 -1.26 -1.42 118.70 126.92 1hqi s GLU 79 Ca 0.26 -0.31 0.00 0.00 0.03 0.00 0.00 54.97 54.95 1hqi s GLU 79 Cb -0.12 -3.15 0.00 0.00 -0.80 0.00 0.00 34.13 30.06 1hqi s GLU 79 CO 0.18 0.44 0.00 -0.25 -1.33 0.00 0.00 175.26 174.30 1hqi n ASP 80 N 3.00 0.00 0.00 0.83 8.00 -1.26 -5.00 116.55 122.13 1hqi n ASP 80 Ca -0.17 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.33 1hqi n ASP 80 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.63 1hqi n ASP 80 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1hqi n ASP 81 N 0.00 0.00 0.00 -2.24 2.03 -1.26 -4.96 116.55 110.12 1hqi n ASP 81 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1hqi n ASP 81 Cb 0.00 -0.16 0.00 0.00 -0.72 0.00 0.00 41.12 40.24 1hqi n ASP 81 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1hqi n ASP 82 N -1.85 4.49 -2.35 1.67 9.92 -1.26 -5.05 116.55 122.12 1hqi n ASP 82 Ca 0.00 0.00 -0.05 0.00 -0.53 0.00 0.00 54.79 54.21 1hqi n ASP 82 Cb 0.00 0.40 0.04 0.00 -0.64 0.00 0.00 41.12 40.91 1hqi n ASP 82 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1hqi n ARG 83 N -1.96 -0.17 -4.18 -1.24 3.00 -1.26 -4.75 116.66 106.10 1hqi n ARG 83 Ca 0.00 -0.38 -0.12 0.00 -0.01 0.00 0.00 57.85 57.35 1hqi n ARG 83 Cb 0.46 -0.23 -0.10 0.00 0.00 0.00 0.00 32.46 32.59 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 -1.42 0.95 0.21 -1.55 2.19 -1.03 -3.99 117.98 113.35 1hqi s PHE 84 Ca 0.13 -0.84 -0.05 0.00 0.33 0.00 0.00 56.93 56.51 1hqi s PHE 84 Cb -0.00 -0.54 -0.03 0.00 -1.31 0.00 0.00 43.02 41.14 1hqi s PHE 84 CO 0.09 -0.09 0.23 0.54 1.83 0.00 0.00 175.22 177.82 1hqi s VAL 85 N -3.33 0.01 0.00 3.12 0.11 -0.51 -1.42 120.40 118.37 1hqi s VAL 85 Ca 0.11 -1.80 0.00 0.00 -2.93 0.00 0.00 61.98 57.36 1hqi s VAL 85 Cb 0.03 -2.36 0.00 0.00 -1.53 0.00 0.00 36.38 32.52 1hqi s VAL 85 CO -0.03 -0.04 0.00 0.00 -3.33 0.00 0.00 175.10 171.70 1hqi n LEU 86 N -0.29 0.00 -4.67 2.54 -0.00 -0.99 -0.03 117.00 113.56 1hqi n LEU 86 Ca 0.00 0.00 -0.30 0.00 -0.00 0.00 0.00 56.01 55.71 1hqi n LEU 86 Cb 0.65 0.00 -0.10 0.00 -0.00 0.00 0.00 43.42 43.97 1hqi n LEU 86 CO 0.29 0.00 -0.28 -0.70 -0.00 0.00 0.00 177.39 176.71 1hqi s GLU 87 N -1.22 2.05 0.07 1.47 2.12 -0.96 0.03 118.70 122.26 1hqi s GLU 87 Ca 0.00 -2.21 -0.31 0.00 0.36 0.00 0.00 54.97 52.81 1hqi s GLU 87 Cb 0.00 -1.61 -0.07 0.00 0.26 0.00 0.00 34.13 32.72 1hqi s GLU 87 CO 0.00 -0.16 1.35 -0.46 -0.54 0.00 0.00 175.26 175.45 1hqi s TRP 88 N -2.77 3.16 0.25 5.30 -0.00 -0.94 -4.54 118.94 119.40 1hqi s TRP 88 Ca 0.24 0.98 0.07 0.00 -0.00 0.00 0.00 56.10 57.40 1hqi s TRP 88 Cb 0.07 -3.62 -0.04 0.00 -0.00 0.00 0.00 33.47 29.88 1hqi s TRP 88 CO 0.13 -2.17 0.15 0.15 -0.00 0.00 0.00 176.95 175.20 1hqi s LYS 89 N 1.51 2.79 0.00 5.86 1.02 -1.26 -4.81 119.74 124.84 1hqi s LYS 89 Ca 0.63 -1.11 0.32 0.00 0.02 0.00 0.00 55.97 55.83 1hqi s LYS 89 Cb -0.34 -2.48 1.91 0.00 -0.52 0.00 0.00 37.83 36.40 1hqi s LYS 89 CO 0.29 0.40 2.23 -1.71 -0.92 0.00 0.00 175.35 175.64