#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 -4.50 -1.29 6.12 7.64 -1.26 -4.77 113.62 115.56 1hqi n SER 2 Ca 0.00 0.41 0.10 0.00 1.01 0.00 0.00 58.87 60.39 1hqi n SER 2 Cb 0.00 -4.06 0.30 0.00 -1.01 0.00 0.00 64.21 59.45 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 -0.97 4.08 -3.74 6.43 3.41 -1.26 -4.92 113.62 116.65 1hqi n SER 3 Ca -0.17 -2.23 -0.22 0.00 -0.26 0.00 0.00 58.87 55.99 1hqi n SER 3 Cb 0.56 -0.48 -0.05 0.00 -0.26 0.00 0.00 64.21 63.98 1hqi n SER 3 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1hqi n LEU 4 N 1.12 0.00 -3.74 1.04 -0.00 -1.20 -0.32 117.00 113.90 1hqi n LEU 4 Ca 0.22 -2.26 -0.09 0.00 -0.00 0.00 0.00 56.01 53.88 1hqi n LEU 4 Cb 0.70 0.37 -0.03 0.00 -0.00 0.00 0.00 43.42 44.46 1hqi n LEU 4 CO 0.18 -0.33 0.33 0.54 -0.00 0.00 0.00 177.39 178.11 1hqi s VAL 5 N -2.38 0.01 0.03 1.47 0.11 -1.00 -4.45 120.40 114.20 1hqi s VAL 5 Ca 0.03 -0.77 0.02 0.00 -2.93 0.00 0.00 61.98 58.34 1hqi s VAL 5 Cb 0.00 -1.64 -0.02 0.00 -1.53 0.00 0.00 36.38 33.19 1hqi s VAL 5 CO 0.02 -0.07 -0.08 -0.47 -3.33 0.00 0.00 175.10 171.18 1hqi s TYR 6 N -3.88 0.68 -0.25 1.54 6.14 -0.59 -1.56 117.35 119.44 1hqi s TYR 6 Ca 0.09 -0.40 -0.22 0.00 0.64 0.00 0.00 57.07 57.18 1hqi s TYR 6 Cb -0.02 -0.41 0.06 0.00 0.42 0.00 0.00 41.96 42.01 1hqi s TYR 6 CO -0.01 -0.05 0.65 0.96 0.64 0.00 0.00 175.55 177.74 1hqi s ILE 7 N -1.07 -0.00 0.44 3.14 -5.25 -0.82 0.29 121.20 117.95 1hqi s ILE 7 Ca -0.06 0.00 0.02 0.00 -0.99 0.00 0.00 60.65 59.62 1hqi s ILE 7 Cb -0.08 -0.91 -0.01 0.00 2.95 0.00 0.00 42.46 44.41 1hqi s ILE 7 CO 0.00 0.00 0.06 0.00 -1.79 0.00 0.00 174.94 173.22 1hqi n ALA 8 N 2.81 0.48 -4.08 2.27 0.00 0.04 -0.11 120.51 121.91 1hqi n ALA 8 Ca -0.14 -2.10 -0.19 0.00 0.00 0.00 0.00 53.44 51.01 1hqi n ALA 8 Cb 0.56 1.26 -0.06 0.00 0.00 0.00 0.00 19.45 21.21 1hqi n ALA 8 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1hqi n PHE 9 N -1.06 -0.85 0.00 0.00 7.35 0.82 -0.75 117.46 122.96 1hqi n PHE 9 Ca -0.14 -2.43 0.00 0.00 -0.76 0.00 0.00 57.45 54.13 1hqi n PHE 9 Cb 0.60 0.31 0.00 0.00 0.35 0.00 0.00 39.48 40.74 1hqi n PHE 9 CO 0.00 0.00 0.00 1.04 -0.76 0.00 0.00 176.76 177.04 1hqi n GLN 10 N -0.56 0.00 -3.74 -4.13 1.13 -1.11 -2.09 117.38 106.88 1hqi n GLN 10 Ca 0.06 0.00 -0.21 0.00 -1.94 0.00 0.00 57.00 54.90 1hqi n GLN 10 Cb 0.54 0.00 -0.04 0.00 0.11 0.00 0.00 30.24 30.85 1hqi n GLN 10 CO 0.00 0.00 0.00 0.34 -1.44 0.00 0.00 177.06 175.96 1hqi s ASP 11 N 0.00 5.04 0.08 1.08 2.15 -1.26 0.20 116.67 123.95 1hqi s ASP 11 Ca 0.00 -0.70 0.00 0.00 0.43 0.00 0.00 52.55 52.28 1hqi s ASP 11 Cb 0.00 -0.71 0.00 0.00 -0.30 0.00 0.00 42.92 41.91 1hqi s ASP 11 CO 0.00 -0.51 0.00 -3.20 -0.17 0.00 0.00 175.17 171.29 1hqi n ASN 12 N -1.43 0.44 -0.10 -0.34 5.15 -1.26 -4.74 115.26 112.99 1hqi n ASN 12 Ca 0.01 0.12 -0.11 0.00 -0.60 0.00 0.00 54.58 54.00 1hqi n ASN 12 Cb 0.61 -0.09 -0.14 0.00 -0.53 0.00 0.00 39.78 39.64 1hqi n ASN 12 CO 0.00 0.00 0.00 -0.67 1.40 0.00 0.00 177.26 177.99 1hqi n ASP 13 N -3.04 0.86 -0.56 1.20 2.03 -1.26 -4.22 116.55 111.56 1hqi n ASP 13 Ca 0.00 -0.03 0.04 0.00 0.52 0.00 0.00 54.79 55.32 1hqi n ASP 13 Cb 0.00 0.61 0.13 0.00 -0.72 0.00 0.00 41.12 41.14 1hqi n ASP 13 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1hqi n ASN 14 N -2.82 1.61 0.22 1.67 3.02 -1.26 -4.03 115.26 113.67 1hqi n ASN 14 Ca -0.34 -2.02 0.14 0.00 -0.03 0.00 0.00 54.58 52.34 1hqi n ASN 14 Cb 1.07 -0.21 0.76 0.00 -0.61 0.00 0.00 39.78 40.78 1hqi n ASN 14 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1hqi h ALA 15 N 3.48 1.04 0.72 5.41 0.00 -1.85 -2.58 119.26 125.48 1hqi h ALA 15 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1hqi h ALA 15 Cb 0.42 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.22 1hqi h ALA 15 CO 0.01 -0.04 -0.35 -0.09 0.00 0.00 0.00 179.25 178.78 1hqi h ARG 16 N 0.00 -0.94 -0.28 0.00 9.65 -1.91 0.09 114.38 121.00 1hqi h ARG 16 Ca 0.00 0.06 -0.03 0.00 -1.10 0.00 0.00 59.98 58.91 1hqi h ARG 16 Cb 0.10 0.21 -0.02 0.00 -1.39 0.00 0.00 29.97 28.88 1hqi h ARG 16 CO 0.00 -0.62 0.02 1.88 2.80 0.00 0.00 179.97 184.05 1hqi h TYR 17 N -1.05 0.41 -0.35 2.20 -1.99 -1.82 -0.24 116.97 114.14 1hqi h TYR 17 Ca -0.10 -0.03 0.02 0.00 2.00 0.00 0.00 58.73 60.62 1hqi h TYR 17 Cb 0.74 -0.13 -0.02 0.00 2.00 0.00 0.00 36.73 39.33 1hqi h TYR 17 CO 0.04 0.41 0.23 0.28 -0.00 0.00 0.00 178.16 179.12 1hqi h VAL 18 N 0.40 1.04 0.00 -2.88 2.07 -1.26 0.30 116.25 115.92 1hqi h VAL 18 Ca 0.09 -0.13 -0.10 0.00 0.82 0.00 0.00 66.70 67.38 1hqi h VAL 18 Cb 0.24 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 1hqi h VAL 18 CO 0.00 0.07 -0.48 0.58 0.02 0.00 0.00 177.57 177.77 1hqi h VAL 19 N 0.39 0.89 0.30 2.57 2.07 0.79 -1.45 116.25 121.81 1hqi h VAL 19 Ca 0.14 -2.04 -0.01 0.00 0.82 0.00 0.00 66.70 65.60 1hqi h VAL 19 Cb 0.06 2.28 0.00 0.00 -1.52 0.00 0.00 31.29 32.12 1hqi h VAL 19 CO -0.03 0.47 -0.14 -0.08 0.02 0.00 0.00 177.57 177.81 1hqi h GLU 20 N 0.00 -0.38 -0.30 1.57 4.57 0.36 0.33 114.58 120.73 1hqi h GLU 20 Ca -0.00 0.03 -0.07 0.00 -1.18 0.00 0.00 59.36 58.13 1hqi h GLU 20 Cb 1.24 0.09 -0.01 0.00 -0.16 0.00 0.00 28.75 29.91 1hqi h GLU 20 CO 0.06 -0.10 -0.09 0.00 -1.18 0.00 0.00 179.01 177.71 1hqi h ALA 21 N -0.06 0.41 -0.64 2.92 0.00 -1.36 -2.23 119.26 118.31 1hqi h ALA 21 Ca -0.04 -0.29 0.17 0.00 0.00 0.00 0.00 54.91 54.74 1hqi h ALA 21 Cb 0.46 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1hqi h ALA 21 CO 0.07 0.25 0.45 0.82 0.00 0.00 0.00 179.25 180.84 1hqi h ILE 22 N 0.35 0.72 -0.28 0.00 5.03 -1.22 0.85 117.51 122.96 1hqi h ILE 22 Ca 0.07 -0.03 -0.13 0.00 -0.12 0.00 0.00 64.86 64.64 1hqi h ILE 22 Cb 0.58 0.61 -0.00 0.00 -3.03 0.00 0.00 36.82 34.98 1hqi h ILE 22 CO 0.03 0.02 -0.35 0.40 -0.68 0.00 0.00 178.15 177.57 1hqi h ILE 23 N 0.10 1.30 -0.20 -0.67 2.04 -0.32 0.32 117.51 120.08 1hqi h ILE 23 Ca 0.31 -1.54 0.00 0.00 1.00 0.00 0.00 64.86 64.63 1hqi h ILE 23 Cb 1.08 1.64 0.00 0.00 -0.74 0.00 0.00 36.82 38.80 1hqi h ILE 23 CO -0.03 0.49 0.00 0.00 0.00 0.00 0.00 178.15 178.61 1hqi n GLN 24 N -4.21 1.79 -0.00 2.37 6.02 0.46 -3.71 117.38 120.09 1hqi n GLN 24 Ca -0.04 -1.19 0.01 0.00 -0.01 0.00 0.00 57.00 55.77 1hqi n GLN 24 Cb 0.51 -1.39 -0.01 0.00 1.02 0.00 0.00 30.24 30.37 1hqi n GLN 24 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 177.06 175.80 1hqi n ASP 25 N 0.42 0.93 -0.03 1.08 9.92 0.27 -4.68 116.55 124.46 1hqi n ASP 25 Ca 0.16 -0.43 -0.01 0.00 -0.53 0.00 0.00 54.79 53.98 1hqi n ASP 25 Cb 0.34 1.01 -0.00 0.00 -0.64 0.00 0.00 41.12 41.83 1hqi n ASP 25 CO 0.00 0.00 0.00 0.78 0.13 0.00 0.00 177.20 178.11 1hqi h ASN 26 N 0.00 0.00 -1.51 -2.24 -0.26 -0.45 0.12 115.58 111.24 1hqi h ASN 26 Ca 0.00 0.00 0.44 0.00 -0.56 0.00 0.00 56.30 56.18 1hqi h ASN 26 Cb 0.04 0.00 -0.06 0.00 -1.06 0.00 0.00 38.32 37.24 1hqi h ASN 26 CO 0.00 0.26 1.28 1.55 -1.06 0.00 0.00 177.43 179.47 1hqi h PRO 27 N -0.41 0.00 0.01 0.81 0.14 -1.79 0.95 132.00 131.70 1hqi h PRO 27 Ca 0.00 0.00 -0.37 0.00 0.14 0.00 0.00 66.00 65.77 1hqi h PRO 27 Cb 0.11 0.00 -0.07 0.00 0.14 0.00 0.00 31.00 31.19 1hqi h PRO 27 CO 0.00 0.00 -2.34 1.58 0.14 0.00 0.00 178.00 177.38 1hqi n HIS 28 N -3.67 0.15 -3.23 1.56 -0.00 -1.25 -4.99 115.22 103.79 1hqi n HIS 28 Ca 0.34 0.05 -0.21 0.00 0.46 0.00 0.00 57.72 58.36 1hqi n HIS 28 Cb 1.74 -1.02 0.04 0.00 -0.12 0.00 0.00 29.99 30.62 1hqi n HIS 28 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1hqi s ALA 29 N -2.51 4.60 0.29 1.57 0.00 0.33 -5.10 121.76 120.93 1hqi s ALA 29 Ca -0.18 -1.90 0.06 0.00 0.00 0.00 0.00 51.96 49.95 1hqi s ALA 29 Cb 0.07 -1.31 -0.02 0.00 0.00 0.00 0.00 23.12 21.86 1hqi s ALA 29 CO 0.76 -0.67 0.39 0.08 0.00 0.00 0.00 175.76 176.32 1hqi s VAL 30 N -2.63 4.47 0.05 0.00 1.01 -1.26 -4.61 120.40 117.43 1hqi s VAL 30 Ca 0.55 -1.07 -0.28 0.00 0.00 0.00 0.00 61.98 61.18 1hqi s VAL 30 Cb -0.05 -3.55 0.09 0.00 0.00 0.00 0.00 36.38 32.87 1hqi s VAL 30 CO 0.34 -0.24 1.05 0.54 0.00 0.00 0.00 175.10 176.79 1hqi s VAL 31 N -2.12 0.00 -0.37 2.92 0.11 -1.26 -4.25 120.40 115.43 1hqi s VAL 31 Ca 0.40 -0.36 0.02 0.00 -2.93 0.00 0.00 61.98 59.11 1hqi s VAL 31 Cb -0.09 -1.69 0.29 0.00 -1.53 0.00 0.00 36.38 33.37 1hqi s VAL 31 CO 0.29 0.00 1.23 0.00 -3.33 0.00 0.00 175.10 173.29 1hqi n GLN 32 N -0.39 0.35 -3.13 1.54 10.64 -1.25 -4.96 117.38 120.17 1hqi n GLN 32 Ca -0.07 -1.02 -0.21 0.00 -1.83 0.00 0.00 57.00 53.88 1hqi n GLN 32 Cb 0.61 -0.50 0.06 0.00 -0.86 0.00 0.00 30.24 29.55 1hqi n GLN 32 CO 0.00 0.00 0.00 -3.38 -1.83 0.00 0.00 177.06 171.85 1hqi s HIS 33 N 0.20 1.34 0.34 2.61 -3.43 -1.26 -4.78 115.29 110.31 1hqi s HIS 33 Ca 0.25 -0.76 0.00 0.00 -0.80 0.00 0.00 55.06 53.75 1hqi s HIS 33 Cb 0.25 -2.16 0.00 0.00 -1.43 0.00 0.00 32.58 29.24 1hqi s HIS 33 CO -0.14 -1.13 0.00 0.72 -2.00 0.00 0.00 174.74 172.19 1hqi n HIS 34 N -2.22 -3.88 -0.31 0.38 8.25 -1.25 -5.01 115.22 111.20 1hqi n HIS 34 Ca 0.14 1.12 0.00 0.00 -0.26 0.00 0.00 57.72 58.72 1hqi n HIS 34 Cb 0.62 2.82 0.00 0.00 1.12 0.00 0.00 29.99 34.55 1hqi n HIS 34 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 1hqi n PRO 35 N -3.24 -0.72 0.18 -0.41 -0.04 -1.26 -4.79 135.00 124.72 1hqi n PRO 35 Ca 0.00 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.58 1hqi n PRO 35 Cb 0.00 0.00 0.65 0.00 -0.04 0.00 0.00 33.50 34.11 1hqi n PRO 35 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1hqi h ALA 36 N -2.00 1.00 -2.62 0.55 0.00 -2.00 -3.41 119.26 110.78 1hqi h ALA 36 Ca 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 54.91 54.39 1hqi h ALA 36 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 1hqi h ALA 36 CO 0.00 0.00 0.28 -1.64 0.00 0.00 0.00 179.25 177.89 1hqi s MET 37 N -3.59 4.63 -0.78 0.00 -1.94 -1.26 -4.63 119.30 111.73 1hqi s MET 37 Ca -0.02 1.31 0.00 0.00 -1.71 0.00 0.00 55.69 55.27 1hqi s MET 37 Cb 0.07 -3.36 0.19 0.00 2.01 0.00 0.00 34.83 33.75 1hqi s MET 37 CO 0.24 0.28 0.62 0.96 -0.01 0.00 0.00 175.02 177.12 1hqi s ILE 38 N -0.18 3.79 0.79 2.53 -4.36 -0.89 -3.83 121.20 119.05 1hqi s ILE 38 Ca 0.43 -3.79 -0.12 0.00 -0.26 0.00 0.00 60.65 56.91 1hqi s ILE 38 Cb -0.23 -3.41 0.07 0.00 1.25 0.00 0.00 42.46 40.14 1hqi s ILE 38 CO 0.27 -1.02 1.13 -0.13 0.24 0.00 0.00 174.94 175.44 1hqi s ARG 39 N -1.11 2.15 0.05 0.37 0.52 -1.26 -0.13 118.95 119.54 1hqi s ARG 39 Ca 0.24 0.34 -0.14 0.00 -0.52 0.00 0.00 55.73 55.66 1hqi s ARG 39 Cb -0.10 -1.95 0.02 0.00 0.52 0.00 0.00 34.95 33.44 1hqi s ARG 39 CO -0.11 -1.51 0.30 0.42 0.02 0.00 0.00 175.30 174.42 1hqi s ILE 40 N -3.39 0.08 0.05 1.52 1.01 0.84 -3.90 121.20 117.41 1hqi s ILE 40 Ca 0.61 -0.69 0.04 0.00 0.00 0.00 0.00 60.65 60.61 1hqi s ILE 40 Cb -0.12 -0.96 -0.02 0.00 0.01 0.00 0.00 42.46 41.36 1hqi s ILE 40 CO 0.51 -0.38 -0.13 -0.70 0.00 0.00 0.00 174.94 174.24 1hqi s GLU 41 N -2.64 0.83 0.06 2.79 2.12 -1.26 -1.94 118.70 118.66 1hqi s GLU 41 Ca -0.04 -0.79 0.01 0.00 0.36 0.00 0.00 54.97 54.51 1hqi s GLU 41 Cb -0.01 -0.81 -0.00 0.00 0.26 0.00 0.00 34.13 33.57 1hqi s GLU 41 CO -0.04 0.19 0.06 0.00 -0.54 0.00 0.00 175.26 174.94 1hqi n ALA 42 N 1.72 0.04 -3.17 6.30 0.00 -0.60 -4.53 120.51 120.27 1hqi n ALA 42 Ca -0.19 -0.30 0.03 0.00 0.00 0.00 0.00 53.44 52.98 1hqi n ALA 42 Cb 0.55 0.24 -0.01 0.00 0.00 0.00 0.00 19.45 20.23 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 -2.18 0.56 0.00 0.00 2.02 -1.26 -2.36 118.70 115.47 1hqi s GLU 43 Ca 0.06 0.47 0.00 0.00 0.02 0.00 0.00 54.97 55.52 1hqi s GLU 43 Cb 0.00 0.19 0.00 0.00 0.10 0.00 0.00 34.13 34.42 1hqi s GLU 43 CO 0.04 -1.06 0.00 1.17 0.02 0.00 0.00 175.26 175.44 1hqi n LYS 44 N 5.37 0.00 -3.45 1.61 4.81 0.57 -4.78 118.16 122.29 1hqi n LYS 44 Ca 0.05 0.00 -0.11 0.00 -0.87 0.00 0.00 58.31 57.38 1hqi n LYS 44 Cb 0.54 0.00 -0.02 0.00 0.02 0.00 0.00 35.03 35.57 1hqi n LYS 44 CO 0.00 0.00 0.00 -0.98 1.17 0.00 0.00 177.40 177.59 1hqi s ARG 45 N 3.43 1.12 0.18 1.64 1.70 -1.26 -3.26 118.95 122.49 1hqi s ARG 45 Ca 0.00 -0.39 0.01 0.00 -0.47 0.00 0.00 55.73 54.88 1hqi s ARG 45 Cb 0.00 0.52 -0.00 0.00 -0.57 0.00 0.00 34.95 34.89 1hqi s ARG 45 CO 0.00 -0.48 0.03 1.28 -1.08 0.00 0.00 175.30 175.05 1hqi n LEU 46 N -0.29 0.00 -3.65 -1.89 4.77 -0.26 -2.37 117.00 113.31 1hqi n LEU 46 Ca -0.14 -1.25 -0.02 0.00 -0.03 0.00 0.00 56.01 54.56 1hqi n LEU 46 Cb 0.64 0.30 -0.06 0.00 -2.33 0.00 0.00 43.42 41.96 1hqi n LEU 46 CO 0.12 -0.19 1.17 -1.83 -1.33 0.00 0.00 177.39 175.34 1hqi s GLU 47 N -2.66 0.05 0.00 3.23 -1.05 -1.26 -2.62 118.70 114.38 1hqi s GLU 47 Ca 0.05 0.04 0.00 0.00 -0.15 0.00 0.00 54.97 54.91 1hqi s GLU 47 Cb 0.00 0.02 0.00 0.00 -0.44 0.00 0.00 34.13 33.71 1hqi s GLU 47 CO 0.03 -0.01 0.00 -0.89 0.95 0.00 0.00 175.26 175.35 1hqi n ILE 48 N 1.36 0.00 -2.92 1.83 5.41 -0.64 -4.94 119.36 119.46 1hqi n ILE 48 Ca -0.08 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.67 1hqi n ILE 48 Cb 0.57 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.50 1hqi n ILE 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 1hqi n ARG 49 N 0.00 1.20 -0.05 0.38 1.74 -1.26 -1.35 116.66 117.31 1hqi n ARG 49 Ca 0.00 0.00 -0.21 0.00 -0.77 0.00 0.00 57.85 56.87 1hqi n ARG 49 Cb 0.00 0.00 -0.13 0.00 -1.02 0.00 0.00 32.46 31.31 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 0.12 -1.04 5.56 2.43 -1.87 -3.28 114.38 116.30 1hqi h ARG 50 Ca 0.00 -0.20 0.29 0.00 -0.81 0.00 0.00 59.98 59.26 1hqi h ARG 50 Cb 0.00 0.07 -0.06 0.00 -0.42 0.00 0.00 29.97 29.57 1hqi h ARG 50 CO 0.00 1.10 0.72 1.49 -1.51 0.00 0.00 179.97 181.77 1hqi h GLU 51 N -0.60 0.14 0.01 0.20 4.81 -1.97 0.70 114.58 117.87 1hqi h GLU 51 Ca -0.34 -0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 58.88 1hqi h GLU 51 Cb 1.56 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.91 1hqi h GLU 51 CO -0.07 0.09 -0.01 1.15 -0.73 0.00 0.00 179.01 179.44 1hqi h THR 52 N 0.14 1.40 -0.91 0.32 2.02 -1.97 -2.27 112.91 111.63 1hqi h THR 52 Ca 0.53 -1.26 0.26 0.00 0.77 0.00 0.00 66.41 66.71 1hqi h THR 52 Cb 1.81 2.24 -0.04 0.00 -1.74 0.00 0.00 68.15 70.43 1hqi h THR 52 CO -0.10 0.32 0.79 0.58 0.37 0.00 0.00 175.52 177.49 1hqi h VAL 53 N -0.56 0.31 -0.05 3.16 2.07 -0.93 0.96 116.25 121.21 1hqi h VAL 53 Ca -0.00 0.00 -0.14 0.00 0.82 0.00 0.00 66.70 67.38 1hqi h VAL 53 Cb 0.54 0.41 0.01 0.00 -1.52 0.00 0.00 31.29 30.73 1hqi h VAL 53 CO 0.00 0.00 -0.50 -0.08 0.02 0.00 0.00 177.57 177.01 1hqi h GLU 54 N 0.00 0.43 -0.50 1.57 4.57 -0.99 -2.54 114.58 117.12 1hqi h GLU 54 Ca 0.43 -0.39 0.08 0.00 -1.18 0.00 0.00 59.36 58.30 1hqi h GLU 54 Cb 2.02 0.10 -0.06 0.00 -0.16 0.00 0.00 28.75 30.64 1hqi h GLU 54 CO -0.00 1.04 0.13 0.93 -1.18 0.00 0.00 179.01 179.93 1hqi h GLU 55 N -0.05 0.27 -0.68 1.92 4.39 0.15 0.12 114.58 120.69 1hqi h GLU 55 Ca -0.05 -0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.63 1hqi h GLU 55 Cb 1.18 -0.06 -0.03 0.00 -0.10 0.00 0.00 28.75 29.74 1hqi h GLU 55 CO 0.10 0.18 0.42 -0.97 -1.16 0.00 0.00 179.01 177.59 1hqi h ASN 56 N 0.28 0.80 0.43 1.42 -0.00 -1.32 -0.57 115.58 116.62 1hqi h ASN 56 Ca 0.25 -0.04 -0.01 0.00 -0.00 0.00 0.00 56.30 56.50 1hqi h ASN 56 Cb 0.30 -0.20 -0.01 0.00 -0.00 0.00 0.00 38.32 38.41 1hqi h ASN 56 CO -0.29 0.61 -0.30 0.25 -0.00 0.00 0.00 177.43 177.70 1hqi h LEU 57 N 0.93 -0.76 -0.24 0.34 5.85 -0.36 2.35 115.31 123.42 1hqi h LEU 57 Ca 0.25 0.05 0.00 0.00 0.84 0.00 0.00 57.88 59.02 1hqi h LEU 57 Cb -0.06 0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.21 1hqi h LEU 57 CO -0.05 -0.46 0.00 0.61 -0.34 0.00 0.00 178.44 178.20 1hqi n GLY 58 N -1.43 -0.96 0.33 3.75 0.00 -0.66 -1.68 105.19 104.53 1hqi n GLY 58 Ca -0.11 0.00 0.03 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.71 2.09 0.16 1.61 0.63 -0.14 -4.56 116.66 114.74 1hqi n ARG 59 Ca 0.02 -1.55 0.01 0.00 -0.92 0.00 0.00 57.85 55.41 1hqi n ARG 59 Cb 0.14 -1.14 0.26 0.00 0.45 0.00 0.00 32.46 32.17 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 1.16 1.17 -0.52 5.13 0.00 0.48 -2.85 119.26 123.83 1hqi h ALA 60 Ca 0.00 -0.45 -0.34 0.00 0.00 0.00 0.00 54.91 54.12 1hqi h ALA 60 Cb 0.53 -0.08 -0.15 0.00 0.00 0.00 0.00 17.79 18.09 1hqi h ALA 60 CO 0.00 0.62 0.44 1.87 0.00 0.00 0.00 179.25 182.18 1hqi n TRP 61 N -3.94 1.66 0.00 0.00 -0.00 -1.26 -3.88 117.44 110.02 1hqi n TRP 61 Ca -0.01 -1.92 0.00 0.00 -0.00 0.00 0.00 57.50 55.56 1hqi n TRP 61 Cb 0.51 -0.94 0.00 0.00 -0.00 0.00 0.00 31.31 30.89 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 0.16 0.00 -0.90 5.87 2.03 -1.08 -4.81 116.55 117.82 1hqi n ASP 62 Ca 0.32 0.00 0.12 0.00 0.52 0.00 0.00 54.79 55.76 1hqi n ASP 62 Cb 0.66 0.00 0.20 0.00 -0.72 0.00 0.00 41.12 41.26 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 -0.56 0.09 -0.02 5.18 0.31 -1.26 -4.31 118.33 117.76 1hqi n VAL 63 Ca 0.00 -0.49 0.23 0.00 -0.01 0.00 0.00 64.34 64.07 1hqi n VAL 63 Cb 0.00 1.21 0.72 0.00 -0.91 0.00 0.00 33.84 34.86 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 4.19 0.00 -0.52 5.55 7.50 -1.88 0.21 115.11 130.17 1hqi h GLN 64 Ca 0.00 0.00 -0.04 0.00 0.50 0.00 0.00 58.65 59.11 1hqi h GLN 64 Cb 0.90 0.00 -0.02 0.00 0.05 0.00 0.00 27.48 28.40 1hqi h GLN 64 CO 0.00 0.00 0.15 0.93 -1.50 0.00 0.00 178.83 178.41 1hqi h GLU 65 N 0.00 0.81 0.00 1.46 5.08 -1.86 -0.95 114.58 119.11 1hqi h GLU 65 Ca 0.29 -0.18 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 1hqi h GLU 65 Cb 1.37 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1hqi h GLU 65 CO -0.00 0.76 0.00 -1.33 -1.00 0.00 0.00 179.01 177.43 1hqi n MET 66 N -4.47 0.00 0.27 2.33 2.81 0.73 -2.58 117.12 116.21 1hqi n MET 66 Ca 0.02 0.38 0.12 0.00 -1.81 0.00 0.00 57.70 56.41 1hqi n MET 66 Cb 0.20 -1.50 0.66 0.00 -0.71 0.00 0.00 33.22 31.87 1hqi n MET 66 CO 0.00 0.00 0.00 1.25 1.51 0.00 0.00 175.97 178.73 1hqi h LEU 67 N 0.00 0.00 0.13 4.03 6.46 -1.08 0.18 115.31 125.03 1hqi h LEU 67 Ca 0.00 0.00 -0.29 0.00 -0.12 0.00 0.00 57.88 57.47 1hqi h LEU 67 Cb 0.12 0.00 -0.00 0.00 -0.73 0.00 0.00 40.66 40.04 1hqi h LEU 67 CO 0.00 0.00 -1.40 0.58 -0.62 0.00 0.00 178.44 177.00 1hqi h VAL 68 N 0.00 1.31 0.00 1.05 2.07 -1.61 -3.38 116.25 115.69 1hqi h VAL 68 Ca 0.00 -2.92 0.00 0.00 0.82 0.00 0.00 66.70 64.60 1hqi h VAL 68 Cb 0.61 2.85 0.00 0.00 -1.52 0.00 0.00 31.29 33.22 1hqi h VAL 68 CO 0.00 0.85 0.00 0.47 0.02 0.00 0.00 177.57 178.91 1hqi n ASP 69 N -3.49 0.00 0.00 0.57 8.00 0.60 -4.77 116.55 117.46 1hqi n ASP 69 Ca -0.13 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.37 1hqi n ASP 69 Cb 1.04 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 42.14 1hqi n ASP 69 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 1hqi n VAL 70 N 0.00 0.37 -4.34 2.53 3.14 0.52 -3.34 118.33 117.21 1hqi n VAL 70 Ca 0.00 0.19 -0.19 0.00 -2.96 0.00 0.00 64.34 61.39 1hqi n VAL 70 Cb 0.00 -1.19 -0.14 0.00 -1.06 0.00 0.00 33.84 31.45 1hqi n VAL 70 CO 0.00 0.00 0.00 -0.63 -6.46 0.00 0.00 176.83 169.74 1hqi s ILE 71 N -1.87 0.83 -0.05 1.55 1.01 -1.08 -2.73 121.20 118.86 1hqi s ILE 71 Ca 0.00 -0.66 -0.24 0.00 0.00 0.00 0.00 60.65 59.75 1hqi s ILE 71 Cb 0.00 -0.74 0.05 0.00 0.01 0.00 0.00 42.46 41.78 1hqi s ILE 71 CO 0.00 0.08 0.52 0.42 0.00 0.00 0.00 174.94 175.96 1hqi s THR 72 N -0.55 0.02 0.16 2.92 -4.23 0.07 -3.88 115.64 110.16 1hqi s THR 72 Ca 0.01 -0.18 0.04 0.00 -1.18 0.00 0.00 61.69 60.37 1hqi s THR 72 Cb -0.06 -0.83 -0.01 0.00 1.34 0.00 0.00 72.50 72.94 1hqi s THR 72 CO 0.00 -0.10 0.13 2.30 -0.54 0.00 0.00 174.62 176.41 1hqi n ILE 73 N 1.22 0.00 0.00 2.99 -6.64 -1.26 -0.78 119.36 114.90 1hqi n ILE 73 Ca -0.20 -1.16 0.00 0.00 -1.77 0.00 0.00 62.75 59.62 1hqi n ILE 73 Cb 0.57 0.57 0.00 0.00 -1.44 0.00 0.00 39.64 39.33 1hqi n ILE 73 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 1hqi n GLY 74 N -0.19 0.00 0.00 3.28 0.00 0.85 -4.48 105.19 104.65 1hqi n GLY 74 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 0.00 0.61 3.61 -0.02 0.00 -1.25 -1.54 105.19 106.59 1hqi n GLY 75 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1hqi n GLY 75 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1hqi s ASN 76 N -1.00 -0.06 -0.38 1.61 -0.87 -1.26 -4.85 114.94 108.13 1hqi s ASN 76 Ca 0.00 -0.07 0.01 0.00 -1.57 0.00 0.00 52.86 51.23 1hqi s ASN 76 Cb 0.00 0.12 0.13 0.00 -0.02 0.00 0.00 41.25 41.48 1hqi s ASN 76 CO 0.00 -0.21 0.20 0.54 -2.57 0.00 0.00 177.10 175.06 1hqi s VAL 77 N -2.32 0.88 -0.12 1.60 0.11 -1.26 -3.89 120.40 115.40 1hqi s VAL 77 Ca 0.13 -2.01 -0.04 0.00 -2.93 0.00 0.00 61.98 57.12 1hqi s VAL 77 Cb 0.03 -1.64 -0.04 0.00 -1.53 0.00 0.00 36.38 33.21 1hqi s VAL 77 CO -0.04 -0.87 0.05 -1.81 -3.33 0.00 0.00 175.10 169.09 1hqi s ASP 78 N 0.88 5.57 -0.07 3.54 1.11 0.16 -4.97 116.67 122.89 1hqi s ASP 78 Ca 0.16 0.20 0.06 0.00 0.18 0.00 0.00 52.55 53.14 1hqi s ASP 78 Cb -0.22 -1.74 -0.01 0.00 1.07 0.00 0.00 42.92 42.02 1hqi s ASP 78 CO -0.06 0.33 -0.25 -1.83 1.18 0.00 0.00 175.17 174.55 1hqi s GLU 79 N -0.59 2.69 0.00 8.23 -1.05 -1.26 -0.15 118.70 126.57 1hqi s GLU 79 Ca 0.11 -0.90 0.00 0.00 -0.15 0.00 0.00 54.97 54.03 1hqi s GLU 79 Cb -0.12 -2.20 0.00 0.00 -0.44 0.00 0.00 34.13 31.37 1hqi s GLU 79 CO 0.02 0.33 0.00 -3.47 0.95 0.00 0.00 175.26 173.09 1hqi n ASP 80 N 3.11 0.00 -0.04 0.83 2.03 -1.25 -5.00 116.55 116.22 1hqi n ASP 80 Ca -0.18 0.00 -0.05 0.00 0.52 0.00 0.00 54.79 55.08 1hqi n ASP 80 Cb 0.52 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.90 1hqi n ASP 80 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1hqi n ASP 81 N 0.00 1.47 0.00 1.67 9.92 -1.26 -4.94 116.55 123.41 1hqi n ASP 81 Ca 0.00 0.23 0.00 0.00 -0.53 0.00 0.00 54.79 54.49 1hqi n ASP 81 Cb 0.00 -0.57 0.00 0.00 -0.64 0.00 0.00 41.12 39.91 1hqi n ASP 81 CO 0.00 0.00 0.00 -0.90 0.13 0.00 0.00 177.20 176.43 1hqi n ASP 82 N -3.94 2.79 -2.99 -2.24 5.75 -1.26 -5.06 116.55 109.60 1hqi n ASP 82 Ca -0.08 0.00 -0.12 0.00 -0.01 0.00 0.00 54.79 54.58 1hqi n ASP 82 Cb 0.30 0.03 0.10 0.00 -1.03 0.00 0.00 41.12 40.53 1hqi n ASP 82 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1hqi n ARG 83 N -2.12 -2.42 -4.14 0.11 3.00 -1.26 -3.80 116.66 106.04 1hqi n ARG 83 Ca 0.00 -0.62 -0.10 0.00 -0.01 0.00 0.00 57.85 57.12 1hqi n ARG 83 Cb 0.34 -0.67 -0.10 0.00 0.00 0.00 0.00 32.46 32.03 1hqi n ARG 83 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 1hqi s PHE 84 N -1.61 0.87 0.17 -1.55 0.40 -0.46 -3.90 117.98 111.90 1hqi s PHE 84 Ca 0.27 -1.21 -0.17 0.00 -0.60 0.00 0.00 56.93 55.22 1hqi s PHE 84 Cb -0.04 -0.44 0.03 0.00 0.51 0.00 0.00 43.02 43.09 1hqi s PHE 84 CO 0.21 -0.58 0.47 0.54 0.70 0.00 0.00 175.22 176.56 1hqi s VAL 85 N -4.06 0.04 0.00 -0.44 0.11 0.79 -1.61 120.40 115.23 1hqi s VAL 85 Ca 0.26 -0.70 0.00 0.00 -2.93 0.00 0.00 61.98 58.61 1hqi s VAL 85 Cb 0.07 -1.41 0.00 0.00 -1.53 0.00 0.00 36.38 33.50 1hqi s VAL 85 CO 0.04 -0.20 0.00 0.00 -3.33 0.00 0.00 175.10 171.61 1hqi n LEU 86 N -0.29 0.00 -4.73 2.54 -0.00 -1.08 -0.67 117.00 112.77 1hqi n LEU 86 Ca -0.12 0.00 -0.23 0.00 -0.00 0.00 0.00 56.01 55.65 1hqi n LEU 86 Cb 0.63 0.00 -0.07 0.00 -0.00 0.00 0.00 43.42 43.99 1hqi n LEU 86 CO 0.17 0.00 -0.20 -1.83 -0.00 0.00 0.00 177.39 175.53 1hqi s GLU 87 N 3.38 2.33 -0.14 1.47 -1.05 -1.25 -1.10 118.70 122.33 1hqi s GLU 87 Ca 0.00 -1.60 -0.05 0.00 -0.15 0.00 0.00 54.97 53.16 1hqi s GLU 87 Cb 0.00 -2.13 -0.04 0.00 -0.44 0.00 0.00 34.13 31.52 1hqi s GLU 87 CO 0.00 0.08 0.05 -0.46 0.95 0.00 0.00 175.26 175.87 1hqi s TRP 88 N -2.46 3.26 -0.63 4.83 -0.00 -1.00 -2.28 118.94 120.66 1hqi s TRP 88 Ca 0.38 0.14 -0.28 0.00 -0.00 0.00 0.00 56.10 56.34 1hqi s TRP 88 Cb -0.02 -1.96 0.03 0.00 -0.00 0.00 0.00 33.47 31.52 1hqi s TRP 88 CO 0.22 0.32 1.26 0.15 -0.00 0.00 0.00 176.95 178.90 1hqi s LYS 89 N -0.20 3.37 0.00 5.86 3.01 -1.26 -4.71 119.74 125.80 1hqi s LYS 89 Ca 0.07 0.12 0.12 0.00 -1.01 0.00 0.00 55.97 55.27 1hqi s LYS 89 Cb -0.12 -4.09 0.09 0.00 -1.01 0.00 0.00 37.83 32.70 1hqi s LYS 89 CO 0.02 -1.89 0.88 -1.71 0.51 0.00 0.00 175.35 173.15