#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hqx n ALA 4 N 0.00 2.85 -2.69 7.33 0.00 -1.26 -4.91 120.51 121.84 3hqx n ALA 4 Ca 0.00 -0.33 -0.09 0.00 0.00 0.00 0.00 53.44 53.02 3hqx n ALA 4 Cb 0.00 -1.25 -0.07 0.00 0.00 0.00 0.00 19.45 18.13 3hqx n ALA 4 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.50 178.64 3hqx s GLN 5 N -2.43 0.94 -0.15 0.00 -2.07 -1.26 -5.14 119.66 109.55 3hqx s GLN 5 Ca 0.28 -0.93 -0.07 0.00 -1.82 0.00 0.00 55.36 52.82 3hqx s GLN 5 Cb 0.20 0.38 -0.04 0.00 -1.09 0.00 0.00 33.01 32.45 3hqx s GLN 5 CO 0.48 -0.32 0.11 -0.06 -1.32 0.00 0.00 175.29 174.17 3hqx s PHE 6 N -3.86 3.45 0.12 9.60 0.08 -1.26 -5.12 117.98 120.99 3hqx s PHE 6 Ca 0.06 0.37 0.08 0.00 0.12 0.00 0.00 56.93 57.56 3hqx s PHE 6 Cb 0.04 -2.01 -0.04 0.00 -0.57 0.00 0.00 43.02 40.44 3hqx s PHE 6 CO -0.10 0.50 -0.13 -0.51 -0.10 0.00 0.00 175.22 174.88 3hqx s ASP 7 N -0.41 4.21 -1.29 1.36 1.01 -1.26 -4.75 116.67 115.55 3hqx s ASP 7 Ca 0.11 -0.47 -0.05 0.00 0.71 0.00 0.00 52.55 52.85 3hqx s ASP 7 Cb -0.12 -0.73 0.01 0.00 1.01 0.00 0.00 42.92 43.09 3hqx s ASP 7 CO 0.01 0.17 1.11 1.41 0.21 0.00 0.00 175.17 178.08 3hqx n HIS 8 N 0.66 -2.60 -4.32 4.23 8.25 -1.26 -4.98 115.22 115.20 3hqx n HIS 8 Ca -0.14 0.98 -0.24 0.00 -0.26 0.00 0.00 57.72 58.06 3hqx n HIS 8 Cb 0.53 -5.05 -0.08 0.00 1.12 0.00 0.00 29.99 26.50 3hqx n HIS 8 CO 0.00 0.00 0.00 0.14 0.64 0.00 0.00 176.34 177.12 3hqx s VAL 9 N -3.33 2.73 -0.14 1.59 -7.23 -1.26 -4.19 120.40 108.57 3hqx s VAL 9 Ca 0.35 -1.96 -0.07 0.00 -1.81 0.00 0.00 61.98 58.49 3hqx s VAL 9 Cb -0.15 -2.80 -0.04 0.00 0.56 0.00 0.00 36.38 33.95 3hqx s VAL 9 CO 0.73 -0.22 0.10 -0.89 -0.31 0.00 0.00 175.10 174.51 3hqx s THR 10 N -2.49 5.18 -0.09 5.32 2.01 -0.21 -4.97 115.64 120.38 3hqx s THR 10 Ca 0.35 0.09 0.03 0.00 0.31 0.00 0.00 61.69 62.46 3hqx s THR 10 Cb -0.01 -3.27 0.01 0.00 0.01 0.00 0.00 72.50 69.24 3hqx s THR 10 CO 0.19 0.57 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.82 3hqx s VAL 11 N -0.59 1.62 -0.03 3.82 1.01 -1.26 -0.59 120.40 124.37 3hqx s VAL 11 Ca 0.12 -0.75 -0.30 0.00 0.00 0.00 0.00 61.98 61.06 3hqx s VAL 11 Cb -0.12 -1.44 -0.03 0.00 0.00 0.00 0.00 36.38 34.80 3hqx s VAL 11 CO 0.02 0.46 1.00 -0.63 0.00 0.00 0.00 175.10 175.95 3hqx s ILE 12 N 0.64 4.80 0.11 2.22 -1.09 -0.76 -4.97 121.20 122.15 3hqx s ILE 12 Ca -0.14 2.03 -0.15 0.00 -2.23 0.00 0.00 60.65 60.17 3hqx s ILE 12 Cb -0.16 -4.30 -0.05 0.00 -1.58 0.00 0.00 42.46 36.37 3hqx s ILE 12 CO 0.04 0.11 1.50 0.11 -1.23 0.00 0.00 174.94 175.46 3hqx h LYS 13 N 6.91 0.72 -6.33 2.79 1.57 -1.99 -3.41 116.57 116.82 3hqx h LYS 13 Ca -0.38 -0.30 -0.55 0.00 -1.87 0.00 0.00 60.65 57.56 3hqx h LYS 13 Cb 1.20 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 33.47 3hqx h LYS 13 CO 0.79 0.90 0.93 0.21 -0.57 0.00 0.00 179.45 181.70 3hqx s LYS 14 N -4.68 4.24 0.77 3.15 2.47 -1.26 -5.00 119.74 119.43 3hqx s LYS 14 Ca -0.13 2.04 -0.11 0.00 -1.56 0.00 0.00 55.97 56.21 3hqx s LYS 14 Cb 0.09 -3.70 0.05 0.00 -1.46 0.00 0.00 37.83 32.82 3hqx s LYS 14 CO 0.81 -0.68 1.08 -1.54 0.16 0.00 0.00 175.35 175.19 3hqx s SER 15 N 2.32 4.68 -0.19 1.43 1.04 -1.26 -4.77 113.70 116.95 3hqx s SER 15 Ca 0.67 1.48 -0.03 0.00 0.48 0.00 0.00 55.95 58.54 3hqx s SER 15 Cb -0.32 -2.25 -0.01 0.00 0.10 0.00 0.00 66.02 63.54 3hqx s SER 15 CO 0.27 -1.87 -0.06 0.20 0.98 0.00 0.00 173.24 172.76 3hqx s ASN 16 N -3.77 4.34 -0.08 7.02 0.01 0.19 -4.97 114.94 117.68 3hqx s ASN 16 Ca 0.60 -0.33 0.03 0.00 -0.71 0.00 0.00 52.86 52.45 3hqx s ASN 16 Cb -0.15 -1.73 0.01 0.00 0.41 0.00 0.00 41.25 39.79 3hqx s ASN 16 CO 0.55 0.05 -0.18 -0.69 -1.51 0.00 0.00 177.10 175.31 3hqx s VAL 17 N 1.09 1.61 0.27 1.60 1.01 -1.26 -1.31 120.40 123.41 3hqx s VAL 17 Ca 0.01 -0.76 0.02 0.00 0.00 0.00 0.00 61.98 61.25 3hqx s VAL 17 Cb -0.15 -1.41 -0.05 0.00 0.00 0.00 0.00 36.38 34.77 3hqx s VAL 17 CO -0.00 0.46 0.09 -0.31 0.00 0.00 0.00 175.10 175.33 3hqx s TYR 18 N 0.49 1.64 -1.45 5.22 2.02 -0.13 -4.88 117.35 120.27 3hqx s TYR 18 Ca -0.17 -1.12 -0.11 0.00 -0.37 0.00 0.00 57.07 55.31 3hqx s TYR 18 Cb -0.17 -0.99 0.04 0.00 -0.40 0.00 0.00 41.96 40.44 3hqx s TYR 18 CO 0.06 -0.25 1.04 1.19 -1.57 0.00 0.00 175.55 176.03 3hqx n PHE 19 N -0.52 -2.56 -2.23 2.71 3.72 -1.26 -1.71 117.46 115.62 3hqx n PHE 19 Ca -0.01 0.92 -0.15 0.00 -0.05 0.00 0.00 57.45 58.16 3hqx n PHE 19 Cb 0.66 -4.51 -0.01 0.00 -0.94 0.00 0.00 39.48 34.69 3hqx n PHE 19 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3hqx n GLY 20 N -1.82 -0.13 0.09 1.37 0.00 -1.26 -2.70 105.19 100.73 3hqx n GLY 20 Ca 0.01 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.77 3hqx n GLY 20 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hqx n GLY 21 N -1.02 0.98 0.08 -0.02 0.00 -0.69 -5.00 105.19 99.51 3hqx n GLY 21 Ca -0.18 -0.01 0.12 0.00 0.00 0.00 0.00 46.02 45.95 3hqx n GLY 21 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3hqx h LEU 22 N 0.00 0.00 -7.85 0.99 3.38 -1.13 -3.45 115.31 107.25 3hqx h LEU 22 Ca 0.00 -0.17 -0.53 0.00 0.09 0.00 0.00 57.88 57.26 3hqx h LEU 22 Cb 0.00 0.00 -0.35 0.00 0.09 0.00 0.00 40.66 40.40 3hqx h LEU 22 CO 0.00 0.09 -0.81 0.00 0.09 0.00 0.00 178.44 177.80 3hqx s ILE 24 N 1.24 0.92 0.11 0.00 1.09 -0.27 -0.96 121.20 123.33 3hqx s ILE 24 Ca -0.03 -0.27 -0.04 0.00 -1.10 0.00 0.00 60.65 59.20 3hqx s ILE 24 Cb -0.14 -0.92 -0.03 0.00 -1.06 0.00 0.00 42.46 40.31 3hqx s ILE 24 CO -0.03 0.33 0.12 -0.94 -0.10 0.00 0.00 174.94 174.32 3hqx s SER 25 N 1.34 0.25 0.09 3.58 1.04 -0.43 -0.77 113.70 118.80 3hqx s SER 25 Ca -0.03 -0.98 0.05 0.00 0.48 0.00 0.00 55.95 55.47 3hqx s SER 25 Cb -0.14 0.32 -0.03 0.00 0.10 0.00 0.00 66.02 66.27 3hqx s SER 25 CO -0.03 -0.74 -0.14 -1.00 0.98 0.00 0.00 173.24 172.31 3hqx s HIS 26 N -3.97 1.24 0.03 5.02 3.76 -0.45 -0.64 115.29 120.29 3hqx s HIS 26 Ca 0.15 -0.51 -0.24 0.00 -0.15 0.00 0.00 55.06 54.31 3hqx s HIS 26 Cb 0.06 -0.68 -0.05 0.00 1.11 0.00 0.00 32.58 33.02 3hqx s HIS 26 CO -0.04 0.07 0.74 0.99 -0.85 0.00 0.00 174.74 175.65 3hqx s THR 27 N -1.63 4.77 -0.10 1.30 2.01 -1.26 -0.91 115.64 119.81 3hqx s THR 27 Ca 0.02 1.56 0.03 0.00 0.31 0.00 0.00 61.69 63.61 3hqx s THR 27 Cb -0.08 -4.08 0.00 0.00 0.01 0.00 0.00 72.50 68.35 3hqx s THR 27 CO 0.02 0.37 -0.22 -0.69 -0.69 0.00 0.00 174.62 173.41 3hqx s VAL 28 N -0.04 1.92 -0.08 3.82 1.01 0.01 -1.83 120.40 125.21 3hqx s VAL 28 Ca 0.37 -0.93 0.05 0.00 0.00 0.00 0.00 61.98 61.48 3hqx s VAL 28 Cb -0.20 -1.68 -0.01 0.00 0.00 0.00 0.00 36.38 34.50 3hqx s VAL 28 CO 0.22 0.53 -0.25 -1.10 0.00 0.00 0.00 175.10 174.50 3hqx s GLN 29 N 0.50 2.76 0.33 2.72 -0.21 0.24 -0.74 119.66 125.26 3hqx s GLN 29 Ca -0.16 -0.90 0.05 0.00 0.02 0.00 0.00 55.36 54.38 3hqx s GLN 29 Cb -0.17 -2.22 -0.02 0.00 1.00 0.00 0.00 33.01 31.60 3hqx s GLN 29 CO 0.06 0.30 0.48 -0.06 -2.12 0.00 0.00 175.29 173.94 3hqx s PHE 30 N 0.05 3.24 0.54 0.91 0.08 0.20 -1.05 117.98 121.94 3hqx s PHE 30 Ca -0.10 -0.06 0.22 0.00 0.12 0.00 0.00 56.93 57.10 3hqx s PHE 30 Cb -0.16 -1.92 1.39 0.00 -0.57 0.00 0.00 43.02 41.77 3hqx s PHE 30 CO 0.06 0.07 2.09 0.93 -0.10 0.00 0.00 175.22 178.26 3hqx h GLU 31 N 0.88 0.00 -0.11 0.44 5.08 -1.88 -0.58 114.58 118.41 3hqx h GLU 31 Ca -0.48 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.88 3hqx h GLU 31 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 3hqx h GLU 31 CO 0.56 0.00 0.00 -0.40 -1.00 0.00 0.00 179.01 178.17 3hqx n ASP 32 N -4.35 1.00 0.00 1.42 5.75 -1.26 -4.91 116.55 114.20 3hqx n ASP 32 Ca 0.03 -1.64 0.00 0.00 -0.01 0.00 0.00 54.79 53.16 3hqx n ASP 32 Cb 0.32 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.34 3hqx n ASP 32 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3hqx n GLY 33 N 0.97 1.15 3.85 6.12 0.00 -0.23 -5.06 105.19 111.99 3hqx n GLY 33 Ca 0.14 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.85 3hqx n GLY 33 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3hqx s THR 34 N -3.03 4.48 0.08 2.61 -4.23 -1.26 -4.78 115.64 109.52 3hqx s THR 34 Ca 0.00 0.88 0.06 0.00 -1.18 0.00 0.00 61.69 61.45 3hqx s THR 34 Cb 0.00 -3.72 -0.03 0.00 1.34 0.00 0.00 72.50 70.09 3hqx s THR 34 CO 0.00 -0.98 -0.15 -0.54 -0.54 0.00 0.00 174.62 172.41 3hqx s LYS 35 N -4.92 0.88 0.08 3.99 3.01 -1.26 -0.63 119.74 120.90 3hqx s LYS 35 Ca 0.57 -1.03 -0.00 0.00 -1.01 0.00 0.00 55.97 54.50 3hqx s LYS 35 Cb -0.12 -0.89 -0.04 0.00 -1.01 0.00 0.00 37.83 35.77 3hqx s LYS 35 CO 0.50 0.19 -0.02 0.15 0.51 0.00 0.00 175.35 176.68 3hqx s LYS 36 N -1.93 0.75 -0.14 1.68 1.02 0.08 -3.91 119.74 117.29 3hqx s LYS 36 Ca 0.01 -1.31 -0.03 0.00 0.02 0.00 0.00 55.97 54.67 3hqx s LYS 36 Cb -0.09 0.12 -0.03 0.00 -0.52 0.00 0.00 37.83 37.31 3hqx s LYS 36 CO 0.03 -0.13 -0.05 0.99 -0.92 0.00 0.00 175.35 175.27 3hqx s THR 37 N -3.88 3.80 -0.31 2.17 2.01 -0.55 -0.81 115.64 118.07 3hqx s THR 37 Ca 0.12 -0.40 -0.09 0.00 0.31 0.00 0.00 61.69 61.64 3hqx s THR 37 Cb 0.07 -2.64 0.00 0.00 0.01 0.00 0.00 72.50 69.94 3hqx s THR 37 CO -0.06 0.52 0.13 -0.22 -0.69 0.00 0.00 174.62 174.30 3hqx s LEU 38 N 0.11 4.07 0.21 4.42 2.96 -0.09 -0.81 118.68 129.55 3hqx s LEU 38 Ca -0.01 -0.61 -0.02 0.00 -0.22 0.00 0.00 54.13 53.26 3hqx s LEU 38 Cb -0.14 -1.97 -0.04 0.00 0.50 0.00 0.00 46.19 44.55 3hqx s LEU 38 CO 0.03 -0.21 0.17 -0.83 -1.32 0.00 0.00 176.35 174.19 3hqx s GLY 39 N 1.57 1.39 -0.03 7.98 0.00 -0.35 -1.34 107.32 116.54 3hqx s GLY 39 Ca 0.04 -1.64 0.02 0.00 0.00 0.00 0.00 44.72 43.14 3hqx s GLY 39 CO 0.05 -1.33 -0.09 0.14 0.00 0.00 0.00 173.10 171.87 3hqx s VAL 40 N -4.12 0.79 -0.13 1.40 1.01 0.05 -1.23 120.40 118.16 3hqx s VAL 40 Ca 0.38 -0.36 0.00 0.00 0.00 0.00 0.00 61.98 62.00 3hqx s VAL 40 Cb 0.06 -0.70 -0.01 0.00 0.00 0.00 0.00 36.38 35.73 3hqx s VAL 40 CO 0.12 0.25 -0.14 -0.63 0.00 0.00 0.00 175.10 174.70 3hqx s ILE 41 N 0.21 2.92 0.43 2.22 1.01 0.34 -1.11 121.20 127.22 3hqx s ILE 41 Ca -0.03 -0.70 -0.01 0.00 0.00 0.00 0.00 60.65 59.90 3hqx s ILE 41 Cb -0.09 -2.22 -0.02 0.00 0.01 0.00 0.00 42.46 40.14 3hqx s ILE 41 CO 0.01 0.52 0.66 -0.76 0.00 0.00 0.00 174.94 175.37 3hqx s LEU 42 N 0.45 3.74 0.17 2.97 1.43 0.20 -0.58 118.68 127.06 3hqx s LEU 42 Ca -0.10 0.45 -0.33 0.00 -1.03 0.00 0.00 54.13 53.11 3hqx s LEU 42 Cb -0.16 -3.33 -0.15 0.00 0.03 0.00 0.00 46.19 42.58 3hqx s LEU 42 CO 0.05 -0.58 1.36 -2.65 0.23 0.00 0.00 176.35 174.76 3hqx n PRO 43 N -2.04 1.62 -4.18 1.29 -0.02 -1.26 -4.80 135.00 125.61 3hqx n PRO 43 Ca -0.01 0.58 -0.27 0.00 -2.02 0.00 0.00 63.50 61.78 3hqx n PRO 43 Cb 0.57 -2.21 -0.08 0.00 -0.02 0.00 0.00 33.50 31.76 3hqx n PRO 43 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3hqx s THR 44 N 0.22 3.85 -0.21 3.45 -4.23 -0.21 -5.00 115.64 113.51 3hqx s THR 44 Ca 0.75 -1.28 0.08 0.00 -1.18 0.00 0.00 61.69 60.06 3hqx s THR 44 Cb -0.78 -2.91 -0.21 0.00 1.34 0.00 0.00 72.50 69.94 3hqx s THR 44 CO 0.47 -0.05 0.01 -0.62 -0.54 0.00 0.00 174.62 173.89 3hqx n GLU 45 N 0.05 0.67 -4.27 3.99 1.02 -1.26 -4.74 120.64 116.10 3hqx n GLU 45 Ca -0.10 0.11 -0.17 0.00 -0.02 0.00 0.00 57.16 56.99 3hqx n GLU 45 Cb 0.54 -1.56 -0.10 0.00 -0.02 0.00 0.00 31.44 30.30 3hqx n GLU 45 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 3hqx s GLN 46 N -2.52 1.11 0.46 3.49 -1.52 -1.26 -5.12 119.66 114.30 3hqx s GLN 46 Ca -0.22 -1.41 -0.25 0.00 -1.95 0.00 0.00 55.36 51.53 3hqx s GLN 46 Cb 0.08 -0.84 -0.08 0.00 -0.22 0.00 0.00 33.01 31.94 3hqx s GLN 46 CO 0.72 0.14 1.43 -2.30 -0.25 0.00 0.00 175.29 175.03 3hqx n PRO 47 N 0.03 2.23 -3.59 2.91 -0.02 -1.26 -4.89 135.00 130.40 3hqx n PRO 47 Ca -0.12 0.80 -0.36 0.00 -2.02 0.00 0.00 63.50 61.80 3hqx n PRO 47 Cb 0.59 -2.63 -0.07 0.00 -0.02 0.00 0.00 33.50 31.36 3hqx n PRO 47 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3hqx s LEU 48 N -2.73 4.23 -0.22 2.45 1.43 0.47 -4.84 118.68 119.46 3hqx s LEU 48 Ca 0.62 0.41 -0.12 0.00 -1.03 0.00 0.00 54.13 54.01 3hqx s LEU 48 Cb -0.45 -2.28 -0.05 0.00 0.03 0.00 0.00 46.19 43.44 3hqx s LEU 48 CO 0.57 0.12 0.22 -0.89 0.23 0.00 0.00 176.35 176.60 3hqx s THR 49 N 0.48 5.33 0.01 5.49 2.01 -1.26 -0.97 115.64 126.73 3hqx s THR 49 Ca 0.14 0.33 0.07 0.00 0.31 0.00 0.00 61.69 62.54 3hqx s THR 49 Cb -0.12 -3.56 -0.03 0.00 0.01 0.00 0.00 72.50 68.80 3hqx s THR 49 CO 0.02 0.35 -0.20 -0.36 -0.69 0.00 0.00 174.62 173.74 3hqx s PHE 50 N 0.92 2.50 -0.06 4.92 0.08 -0.15 -5.00 117.98 121.19 3hqx s PHE 50 Ca 0.11 -0.30 0.04 0.00 0.12 0.00 0.00 56.93 56.90 3hqx s PHE 50 Cb -0.13 -1.49 -0.02 0.00 -0.57 0.00 0.00 43.02 40.81 3hqx s PHE 50 CO 0.04 0.17 -0.18 -1.21 -0.10 0.00 0.00 175.22 173.94 3hqx s GLU 51 N -1.13 2.64 -0.04 0.44 2.02 -1.26 -0.93 118.70 120.45 3hqx s GLU 51 Ca 0.13 -0.77 0.01 0.00 0.02 0.00 0.00 54.97 54.35 3hqx s GLU 51 Cb -0.10 -2.34 -0.03 0.00 0.10 0.00 0.00 34.13 31.76 3hqx s GLU 51 CO 0.03 0.48 -0.02 0.95 0.02 0.00 0.00 175.26 176.72 3hqx s THR 52 N -0.37 4.06 0.00 3.63 -4.23 0.48 -4.96 115.64 114.26 3hqx s THR 52 Ca 0.03 -0.49 0.00 0.00 -1.18 0.00 0.00 61.69 60.06 3hqx s THR 52 Cb -0.12 -2.75 0.00 0.00 1.34 0.00 0.00 72.50 70.97 3hqx s THR 52 CO 0.02 0.49 0.00 1.41 -0.54 0.00 0.00 174.62 176.00 3hqx n HIS 53 N 1.80 0.00 -2.46 3.99 8.25 -1.26 -1.91 115.22 123.62 3hqx n HIS 53 Ca -0.17 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 56.98 3hqx n HIS 53 Cb 0.53 -0.10 -0.03 0.00 1.12 0.00 0.00 29.99 31.51 3hqx n HIS 53 CO 0.00 0.00 0.00 0.14 0.64 0.00 0.00 176.34 177.12 3hqx s VAL 54 N -0.88 4.65 0.84 1.59 -7.23 -1.26 -0.47 120.40 117.64 3hqx s VAL 54 Ca 0.00 0.95 -0.12 0.00 -1.81 0.00 0.00 61.98 61.00 3hqx s VAL 54 Cb 0.00 -3.75 0.10 0.00 0.56 0.00 0.00 36.38 33.29 3hqx s VAL 54 CO 0.00 -0.71 1.19 -2.65 -0.31 0.00 0.00 175.10 172.62 3hqx n PRO 55 N -1.70 0.01 -3.94 4.82 -0.02 -1.26 -4.39 135.00 128.52 3hqx n PRO 55 Ca 0.05 0.08 -0.10 0.00 -2.02 0.00 0.00 63.50 61.51 3hqx n PRO 55 Cb 0.54 -2.43 -0.12 0.00 -0.02 0.00 0.00 33.50 31.47 3hqx n PRO 55 CO 0.00 0.00 0.00 -1.21 1.98 0.00 0.00 175.50 176.27 3hqx s GLU 56 N -4.26 0.19 0.00 -0.52 2.02 -0.40 -0.87 118.70 114.85 3hqx s GLU 56 Ca 0.72 -0.37 0.00 0.00 0.02 0.00 0.00 54.97 55.34 3hqx s GLU 56 Cb -0.27 0.07 0.00 0.00 0.10 0.00 0.00 34.13 34.02 3hqx s GLU 56 CO 0.53 -0.03 0.00 -2.13 0.02 0.00 0.00 175.26 173.65 3hqx n ARG 57 N 2.17 2.45 -3.54 1.61 0.63 -0.06 -0.72 116.66 119.20 3hqx n ARG 57 Ca -0.19 0.00 0.02 0.00 -0.92 0.00 0.00 57.85 56.76 3hqx n ARG 57 Cb 0.57 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 33.42 3hqx n ARG 57 CO 0.00 0.00 0.00 -2.00 -2.51 0.00 0.00 177.63 173.12 3hqx s GLU 59 N -0.51 0.06 -0.17 -0.14 2.12 0.34 -0.29 118.70 120.12 3hqx s GLU 59 Ca 0.00 0.12 -0.23 0.00 0.36 0.00 0.00 54.97 55.21 3hqx s GLU 59 Cb 0.00 0.03 -0.02 0.00 0.26 0.00 0.00 34.13 34.40 3hqx s GLU 59 CO 0.00 -0.01 0.72 0.42 -0.54 0.00 0.00 175.26 175.85 3hqx s ILE 60 N 1.30 4.97 -0.16 -3.70 -1.09 -0.11 -0.94 121.20 121.47 3hqx s ILE 60 Ca -0.06 1.41 -0.05 0.00 -2.23 0.00 0.00 60.65 59.72 3hqx s ILE 60 Cb -0.02 -4.04 -0.24 0.00 -1.58 0.00 0.00 42.46 36.58 3hqx s ILE 60 CO -0.12 0.10 0.21 -0.38 -1.23 0.00 0.00 174.94 173.53 3hqx n ILE 61 N 4.57 1.71 -3.72 2.92 2.08 0.01 -0.84 119.36 126.08 3hqx n ILE 61 Ca 0.01 -0.63 -0.12 0.00 0.56 0.00 0.00 62.75 62.57 3hqx n ILE 61 Cb 0.50 -1.66 -0.10 0.00 -0.75 0.00 0.00 39.64 37.62 3hqx n ILE 61 CO 0.00 0.00 0.00 -0.55 0.56 0.00 0.00 176.55 176.56 3hqx s SER 62 N -6.91 -0.46 0.00 4.38 0.15 -1.07 -4.64 113.70 105.14 3hqx s SER 62 Ca -0.26 0.86 0.00 0.00 0.70 0.00 0.00 55.95 57.25 3hqx s SER 62 Cb 0.07 0.83 0.00 0.00 -1.71 0.00 0.00 66.02 65.21 3hqx s SER 62 CO 0.73 -0.16 0.00 0.61 1.20 0.00 0.00 173.24 175.62 3hqx n GLY 63 N 3.23 -1.23 3.00 9.45 0.00 -1.26 -1.14 105.19 117.25 3hqx n GLY 63 Ca -0.16 -2.11 -0.13 0.00 0.00 0.00 0.00 46.02 43.63 3hqx n GLY 63 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3hqx s GLU 64 N 0.00 0.16 0.10 1.61 2.12 -1.26 -1.79 118.70 119.64 3hqx s GLU 64 Ca 0.00 0.36 -0.02 0.00 0.36 0.00 0.00 54.97 55.67 3hqx s GLU 64 Cb 0.00 -0.06 -0.04 0.00 0.26 0.00 0.00 34.13 34.29 3hqx s GLU 64 CO 0.00 -0.11 0.05 0.00 -0.54 0.00 0.00 175.26 174.66 3hqx s ARG 66 N -3.99 2.84 -0.01 0.00 0.52 -0.61 -1.34 118.95 116.35 3hqx s ARG 66 Ca 0.17 -0.89 0.02 0.00 -0.52 0.00 0.00 55.73 54.52 3hqx s ARG 66 Cb 0.07 -2.25 -0.00 0.00 0.52 0.00 0.00 34.95 33.29 3hqx s ARG 66 CO -0.03 0.27 -0.08 0.08 0.02 0.00 0.00 175.30 175.56 3hqx s VAL 67 N 0.12 0.67 -0.26 3.52 1.01 0.22 -1.15 120.40 124.54 3hqx s VAL 67 Ca -0.12 -0.34 -0.06 0.00 0.00 0.00 0.00 61.98 61.46 3hqx s VAL 67 Cb -0.16 -0.58 -0.01 0.00 0.00 0.00 0.00 36.38 35.63 3hqx s VAL 67 CO 0.07 0.20 0.04 -0.54 0.00 0.00 0.00 175.10 174.87 3hqx s LYS 68 N -0.03 3.36 -0.18 2.72 1.02 -0.08 -0.73 119.74 125.81 3hqx s LYS 68 Ca 0.01 -0.67 -0.10 0.00 0.02 0.00 0.00 55.97 55.23 3hqx s LYS 68 Cb -0.05 -3.26 -0.05 0.00 -0.52 0.00 0.00 37.83 33.95 3hqx s LYS 68 CO -0.00 -0.29 0.14 0.42 -0.92 0.00 0.00 175.35 174.70 3hqx s ILE 69 N 1.53 5.42 0.00 2.17 1.01 -1.26 -1.03 121.20 129.04 3hqx s ILE 69 Ca 0.05 0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.91 3hqx s ILE 69 Cb -0.16 -3.47 0.00 0.00 0.01 0.00 0.00 42.46 38.84 3hqx s ILE 69 CO 0.01 0.47 0.00 0.00 0.00 0.00 0.00 174.94 175.42 3hqx n ALA 70 N 3.25 0.00 -1.19 9.38 0.00 0.10 -1.05 120.51 131.00 3hqx n ALA 70 Ca -0.16 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.15 3hqx n ALA 70 Cb 0.53 0.00 0.23 0.00 0.00 0.00 0.00 19.45 20.21 3hqx n ALA 70 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3hqx n ASP 71 N 5.37 3.96 -4.76 0.00 9.92 -1.26 -4.84 116.55 124.94 3hqx n ASP 71 Ca 0.00 -3.47 -0.35 0.00 -0.53 0.00 0.00 54.79 50.44 3hqx n ASP 71 Cb 0.00 -0.76 0.03 0.00 -0.64 0.00 0.00 41.12 39.74 3hqx n ASP 71 CO 0.00 0.00 0.00 -0.55 0.13 0.00 0.00 177.20 176.78 3hqx s SER 72 N -1.43 5.34 -0.00 -2.24 0.15 -0.22 -4.99 113.70 110.32 3hqx s SER 72 Ca 0.54 2.22 0.10 0.00 0.70 0.00 0.00 55.95 59.51 3hqx s SER 72 Cb 0.45 -2.58 -0.12 0.00 -1.71 0.00 0.00 66.02 62.06 3hqx s SER 72 CO 0.10 -1.48 0.43 0.35 1.20 0.00 0.00 173.24 173.84 3hqx n THR 73 N -1.69 0.00 -4.41 6.45 -2.24 -1.26 -4.65 114.28 106.48 3hqx n THR 73 Ca 0.12 -0.25 -0.28 0.00 -2.27 0.00 0.00 64.05 61.37 3hqx n THR 73 Cb 0.51 0.94 -0.13 0.00 -2.10 0.00 0.00 70.33 69.55 3hqx n THR 73 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3hqx s GLU 74 N -2.05 1.38 0.46 -0.78 2.02 -1.26 -5.12 118.70 113.35 3hqx s GLU 74 Ca 0.03 -1.30 -0.23 0.00 0.02 0.00 0.00 54.97 53.50 3hqx s GLU 74 Cb 0.08 -1.82 -0.08 0.00 0.10 0.00 0.00 34.13 32.42 3hqx s GLU 74 CO 0.43 0.43 1.14 -1.12 0.02 0.00 0.00 175.26 176.16 3hqx s SER 75 N -1.98 6.23 0.03 -0.19 0.01 -1.26 -4.70 113.70 111.85 3hqx s SER 75 Ca 0.13 2.23 0.07 0.00 1.31 0.00 0.00 55.95 59.69 3hqx s SER 75 Cb -0.10 -2.60 -0.03 0.00 0.21 0.00 0.00 66.02 63.50 3hqx s SER 75 CO 0.05 -0.87 -0.19 -1.61 0.41 0.00 0.00 173.24 171.04 3hqx s GLU 76 N -2.74 2.10 -0.15 12.44 2.02 0.09 -4.87 118.70 127.59 3hqx s GLU 76 Ca 0.64 -0.95 -0.11 0.00 0.02 0.00 0.00 54.97 54.56 3hqx s GLU 76 Cb -0.27 -2.18 -0.05 0.00 0.10 0.00 0.00 34.13 31.73 3hqx s GLU 76 CO 0.32 0.55 0.20 -1.17 0.02 0.00 0.00 175.26 175.19 3hqx s LEU 77 N -1.27 4.28 -0.01 1.80 2.96 -1.26 -0.61 118.68 124.57 3hqx s LEU 77 Ca 0.14 0.43 0.03 0.00 -0.22 0.00 0.00 54.13 54.51 3hqx s LEU 77 Cb -0.10 -2.21 -0.01 0.00 0.50 0.00 0.00 46.19 44.37 3hqx s LEU 77 CO 0.04 0.22 -0.10 -0.36 -1.32 0.00 0.00 176.35 174.82 3hqx s PHE 78 N -0.04 0.94 0.38 5.38 0.08 -0.45 -5.00 117.98 119.26 3hqx s PHE 78 Ca 0.13 -0.18 0.04 0.00 0.12 0.00 0.00 56.93 57.04 3hqx s PHE 78 Cb -0.12 -0.60 -0.05 0.00 -0.57 0.00 0.00 43.02 41.67 3hqx s PHE 78 CO 0.02 -0.02 0.06 1.03 -0.10 0.00 0.00 175.22 176.21 3hqx s ARG 79 N -0.27 1.82 0.13 0.44 0.52 -1.26 -0.68 118.95 119.65 3hqx s ARG 79 Ca 0.04 -2.05 -0.35 0.00 -0.52 0.00 0.00 55.73 52.84 3hqx s ARG 79 Cb -0.04 -1.05 -0.16 0.00 0.52 0.00 0.00 34.95 34.23 3hqx s ARG 79 CO -0.00 -0.23 1.40 0.00 0.02 0.00 0.00 175.30 176.48 3hqx n ALA 80 N -0.85 -0.11 0.00 2.13 0.00 -0.74 -1.29 120.51 119.65 3hqx n ALA 80 Ca -0.05 0.48 0.00 0.00 0.00 0.00 0.00 53.44 53.87 3hqx n ALA 80 Cb 0.66 -2.17 0.00 0.00 0.00 0.00 0.00 19.45 17.95 3hqx n ALA 80 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3hqx n GLY 81 N 2.72 1.78 3.94 0.00 0.00 -0.02 -5.01 105.19 108.58 3hqx n GLY 81 Ca 0.17 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.93 3hqx n GLY 81 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3hqx s GLN 82 N -0.97 3.49 0.21 1.61 -0.21 -0.41 -4.90 119.66 118.47 3hqx s GLN 82 Ca 0.00 -0.44 0.08 0.00 0.02 0.00 0.00 55.36 55.02 3hqx s GLN 82 Cb 0.00 -2.87 -0.05 0.00 1.00 0.00 0.00 33.01 31.09 3hqx s GLN 82 CO 0.00 0.42 -0.15 -1.12 -2.12 0.00 0.00 175.29 172.33 3hqx s SER 83 N -3.27 2.60 0.07 5.90 0.01 -1.26 -0.93 113.70 116.81 3hqx s SER 83 Ca 0.37 -1.02 0.03 0.00 1.31 0.00 0.00 55.95 56.64 3hqx s SER 83 Cb -0.11 -0.14 -0.03 0.00 0.21 0.00 0.00 66.02 65.95 3hqx s SER 83 CO 0.29 -0.16 -0.09 0.72 0.41 0.00 0.00 173.24 174.41 3hqx s PHE 84 N -2.93 0.87 -0.12 2.43 -0.12 -1.26 -5.01 117.98 111.84 3hqx s PHE 84 Ca 0.22 -0.58 -0.04 0.00 -0.05 0.00 0.00 56.93 56.48 3hqx s PHE 84 Cb -0.01 -0.50 -0.04 0.00 -0.63 0.00 0.00 43.02 41.84 3hqx s PHE 84 CO 0.07 -0.05 0.04 -0.47 -0.05 0.00 0.00 175.22 174.76 3hqx s TYR 85 N -1.88 3.25 -0.17 3.49 5.04 -1.26 -4.38 117.35 121.44 3hqx s TYR 85 Ca -0.03 0.18 0.01 0.00 -2.44 0.00 0.00 57.07 54.80 3hqx s TYR 85 Cb -0.06 -1.90 0.02 0.00 0.35 0.00 0.00 41.96 40.36 3hqx s TYR 85 CO -0.00 0.40 -0.20 0.08 -1.34 0.00 0.00 175.55 174.49 3hqx s VAL 86 N -0.50 1.99 0.92 3.14 1.01 0.10 -5.01 120.40 122.06 3hqx s VAL 86 Ca 0.10 -0.90 -0.11 0.00 0.00 0.00 0.00 61.98 61.07 3hqx s VAL 86 Cb -0.12 -1.80 0.13 0.00 0.00 0.00 0.00 36.38 34.59 3hqx s VAL 86 CO 0.02 0.53 1.07 -0.81 0.00 0.00 0.00 175.10 175.91 3hqx n PRO 87 N 4.55 -0.41 -1.23 2.72 -0.04 -1.26 -1.28 135.00 138.04 3hqx n PRO 87 Ca -0.20 -0.05 -0.32 0.00 -0.04 0.00 0.00 63.50 62.88 3hqx n PRO 87 Cb 0.50 -2.32 0.11 0.00 -0.04 0.00 0.00 33.50 31.75 3hqx n PRO 87 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 3hqx s GLY 88 N -2.54 1.94 -1.55 0.55 0.00 -1.26 -3.58 107.32 100.88 3hqx s GLY 88 Ca 0.66 0.57 -0.14 0.00 0.00 0.00 0.00 44.72 45.81 3hqx s GLY 88 CO 0.59 0.96 0.95 0.70 0.00 0.00 0.00 173.10 176.29 3hqx n ASN 89 N -3.32 -4.49 0.00 1.64 3.02 0.38 -4.89 115.26 107.61 3hqx n ASN 89 Ca 0.11 -0.81 0.00 0.00 -0.03 0.00 0.00 54.58 53.85 3hqx n ASN 89 Cb 0.52 -3.74 0.00 0.00 -0.61 0.00 0.00 39.78 35.95 3hqx n ASN 89 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 3hqx n SER 90 N -2.82 0.09 -3.68 6.41 2.88 -1.09 -4.93 113.62 110.49 3hqx n SER 90 Ca 0.04 0.00 -0.08 0.00 -1.33 0.00 0.00 58.87 57.49 3hqx n SER 90 Cb 0.53 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.97 3hqx n SER 90 CO 0.00 0.00 0.00 -1.48 -1.23 0.00 0.00 175.04 172.33 3hqx s LEU 91 N 0.00 -0.35 0.04 2.46 0.05 -1.26 -0.38 118.68 119.23 3hqx s LEU 91 Ca 0.00 -0.34 -0.10 0.00 0.05 0.00 0.00 54.13 53.74 3hqx s LEU 91 Cb 0.00 2.55 0.00 0.00 -2.05 0.00 0.00 46.19 46.69 3hqx s LEU 91 CO 0.00 -1.11 0.20 0.72 -0.55 0.00 0.00 176.35 175.61 3hqx s PHE 92 N -3.71 0.04 -0.12 3.48 -0.12 -0.10 0.03 117.98 117.47 3hqx s PHE 92 Ca 0.08 -0.24 0.01 0.00 -0.05 0.00 0.00 56.93 56.72 3hqx s PHE 92 Cb -0.03 -0.02 0.02 0.00 -0.63 0.00 0.00 43.02 42.36 3hqx s PHE 92 CO -0.01 -0.42 -0.13 0.15 -0.05 0.00 0.00 175.22 174.75 3hqx s LYS 93 N -2.47 2.06 -0.02 1.99 1.02 -0.19 -0.98 119.74 121.14 3hqx s LYS 93 Ca -0.06 -0.48 0.06 0.00 0.02 0.00 0.00 55.97 55.51 3hqx s LYS 93 Cb -0.02 -1.88 -0.01 0.00 -0.52 0.00 0.00 37.83 35.40 3hqx s LYS 93 CO -0.03 -0.18 -0.20 -1.50 -0.92 0.00 0.00 175.35 172.52 3hqx s ILE 94 N 1.35 1.57 0.07 2.17 2.07 -0.14 -0.90 121.20 127.38 3hqx s ILE 94 Ca 0.00 -0.84 0.05 0.00 -1.41 0.00 0.00 60.65 58.45 3hqx s ILE 94 Cb -0.14 -1.31 -0.03 0.00 0.13 0.00 0.00 42.46 41.11 3hqx s ILE 94 CO -0.07 0.44 -0.13 -1.83 -1.91 0.00 0.00 174.94 171.45 3hqx s GLU 95 N -0.37 0.76 -0.01 3.50 -1.05 -0.30 -0.40 118.70 120.84 3hqx s GLU 95 Ca 0.05 -0.92 -0.17 0.00 -0.15 0.00 0.00 54.97 53.78 3hqx s GLU 95 Cb -0.09 -0.72 0.03 0.00 -0.44 0.00 0.00 34.13 32.91 3hqx s GLU 95 CO -0.00 0.16 0.36 -0.08 0.95 0.00 0.00 175.26 176.65 3hqx s THR 96 N -1.30 0.05 -1.61 1.83 -1.32 -1.26 -1.58 115.64 110.44 3hqx s THR 96 Ca -0.03 -0.42 0.18 0.00 -1.21 0.00 0.00 61.69 60.21 3hqx s THR 96 Cb -0.10 -0.70 -0.02 0.00 -1.51 0.00 0.00 72.50 70.17 3hqx s THR 96 CO 0.02 -0.23 0.92 0.47 -2.21 0.00 0.00 174.62 173.59 3hqx n ASP 97 N 1.15 1.70 -4.22 8.08 8.00 -1.26 -1.04 116.55 128.96 3hqx n ASP 97 Ca -0.21 -1.35 -0.13 0.00 0.71 0.00 0.00 54.79 53.81 3hqx n ASP 97 Cb 0.56 0.51 -0.10 0.00 -0.02 0.00 0.00 41.12 42.07 3hqx n ASP 97 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 3hqx s GLU 98 N -2.14 1.17 0.15 -1.24 0.41 -1.26 -4.77 118.70 111.03 3hqx s GLU 98 Ca 0.14 -1.60 -0.34 0.00 -0.41 0.00 0.00 54.97 52.76 3hqx s GLU 98 Cb 0.15 0.08 -0.15 0.00 -1.78 0.00 0.00 34.13 32.43 3hqx s GLU 98 CO 0.48 -0.31 1.43 0.28 -0.49 0.00 0.00 175.26 176.65 3hqx n VAL 99 N -0.27 0.26 -4.09 2.63 0.31 -1.26 -4.04 118.33 111.88 3hqx n VAL 99 Ca -0.01 -0.06 -0.32 0.00 -0.01 0.00 0.00 64.34 63.93 3hqx n VAL 99 Cb 0.65 -1.23 -0.16 0.00 -0.91 0.00 0.00 33.84 32.19 3hqx n VAL 99 CO 0.00 0.00 0.00 -0.22 -1.32 0.00 0.00 176.83 175.29 3hqx s LEU 100 N 0.61 2.49 -0.11 7.52 2.96 0.25 -4.38 118.68 128.02 3hqx s LEU 100 Ca 0.78 -0.88 -0.09 0.00 -0.22 0.00 0.00 54.13 53.73 3hqx s LEU 100 Cb -0.78 -1.45 -0.04 0.00 0.50 0.00 0.00 46.19 44.41 3hqx s LEU 100 CO 0.44 -0.07 0.19 -1.81 -1.32 0.00 0.00 176.35 173.77 3hqx s ASP 101 N 1.26 6.43 0.06 3.68 1.01 -0.29 -0.50 116.67 128.32 3hqx s ASP 101 Ca 0.00 0.51 -0.04 0.00 0.71 0.00 0.00 52.55 53.74 3hqx s ASP 101 Cb -0.15 -2.10 -0.02 0.00 1.01 0.00 0.00 42.92 41.65 3hqx s ASP 101 CO -0.10 0.35 0.06 -0.72 0.21 0.00 0.00 175.17 174.97 3hqx s TYR 102 N -0.78 0.36 -0.10 4.23 -0.85 -0.37 -0.81 117.35 119.03 3hqx s TYR 102 Ca 0.15 -0.85 0.04 0.00 -0.52 0.00 0.00 57.07 55.89 3hqx s TYR 102 Cb -0.13 -0.25 -0.00 0.00 0.38 0.00 0.00 41.96 41.96 3hqx s TYR 102 CO 0.05 -0.44 -0.23 0.08 -1.52 0.00 0.00 175.55 173.48 3hqx s VAL 103 N -3.81 2.12 -0.29 -3.49 1.01 -0.12 -1.22 120.40 114.61 3hqx s VAL 103 Ca 0.05 -1.00 -0.11 0.00 0.00 0.00 0.00 61.98 60.92 3hqx s VAL 103 Cb 0.06 -1.81 -0.04 0.00 0.00 0.00 0.00 36.38 34.59 3hqx s VAL 103 CO -0.10 0.56 0.19 0.00 0.00 0.00 0.00 175.10 175.74 3hqx s HIS 105 N 1.73 3.30 0.07 0.00 3.76 0.60 -1.49 115.29 123.26 3hqx s HIS 105 Ca 0.07 0.27 -0.31 0.00 -0.15 0.00 0.00 55.06 54.94 3hqx s HIS 105 Cb -0.16 -2.35 -0.06 0.00 1.11 0.00 0.00 32.58 31.12 3hqx s HIS 105 CO 0.10 -0.01 1.25 -0.51 -0.85 0.00 0.00 174.74 174.72 3hqx s LEU 106 N 1.31 4.37 0.00 0.89 1.43 -1.25 -0.88 118.68 124.54 3hqx s LEU 106 Ca 0.10 2.10 0.00 0.00 -1.03 0.00 0.00 54.13 55.29 3hqx s LEU 106 Cb -0.14 -3.58 0.00 0.00 0.03 0.00 0.00 46.19 42.50 3hqx s LEU 106 CO 0.07 -0.53 0.40 -0.62 0.23 0.00 0.00 176.35 175.90