#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bhb s ARG 3 N 0.00 3.22 0.25 -1.09 0.52 -0.81 -4.99 118.95 116.05 3bhb s ARG 3 Ca 0.00 -0.75 -0.28 0.00 -0.52 0.00 0.00 55.73 54.19 3bhb s ARG 3 Cb 0.00 -2.51 -0.09 0.00 0.52 0.00 0.00 34.95 32.87 3bhb s ARG 3 CO 0.00 0.23 0.91 -0.08 0.02 0.00 0.00 175.30 176.38 3bhb s THR 4 N 0.28 4.18 0.19 0.02 -1.32 -1.26 -2.84 115.64 114.89 3bhb s THR 4 Ca -0.12 1.91 -0.30 0.00 -1.21 0.00 0.00 61.69 61.97 3bhb s THR 4 Cb -0.16 -4.18 -0.08 0.00 -1.51 0.00 0.00 72.50 66.57 3bhb s THR 4 CO 0.06 0.38 1.21 -2.16 -2.21 0.00 0.00 174.62 171.90 3bhb s PRO 5 N -1.48 4.48 0.04 7.08 0.04 -1.26 -4.40 135.00 139.50 3bhb s PRO 5 Ca 0.43 1.89 -0.24 0.00 0.04 0.00 0.00 61.00 63.13 3bhb s PRO 5 Cb -0.23 -3.23 -0.06 0.00 0.04 0.00 0.00 34.50 31.02 3bhb s PRO 5 CO 0.28 -0.09 0.71 0.15 0.04 0.00 0.00 177.00 178.09 3bhb s LYS 6 N -0.29 4.44 -0.04 4.56 1.02 0.17 -4.89 119.74 124.71 3bhb s LYS 6 Ca 0.53 0.97 0.05 0.00 0.02 0.00 0.00 55.97 57.54 3bhb s LYS 6 Cb -0.33 -3.35 -0.01 0.00 -0.52 0.00 0.00 37.83 33.62 3bhb s LYS 6 CO 0.37 0.33 -0.18 0.42 -0.92 0.00 0.00 175.35 175.37 3bhb s ILE 7 N -0.18 1.51 -0.05 2.17 1.01 -1.26 -1.21 121.20 123.18 3bhb s ILE 7 Ca 0.36 -0.78 -0.01 0.00 0.00 0.00 0.00 60.65 60.22 3bhb s ILE 7 Cb -0.20 -1.28 0.03 0.00 0.01 0.00 0.00 42.46 41.01 3bhb s ILE 7 CO 0.21 0.43 -0.00 -1.10 0.00 0.00 0.00 174.94 174.48 3bhb s GLN 8 N -0.13 0.52 -0.19 2.79 -0.21 -0.82 -5.01 119.66 116.62 3bhb s GLN 8 Ca -0.00 0.08 -0.03 0.00 0.02 0.00 0.00 55.36 55.43 3bhb s GLN 8 Cb -0.10 -0.79 -0.01 0.00 1.00 0.00 0.00 33.01 33.10 3bhb s GLN 8 CO 0.01 -0.22 -0.06 0.08 -2.12 0.00 0.00 175.29 172.98 3bhb s VAL 9 N 1.56 3.37 0.30 1.09 1.01 -1.26 -1.13 120.40 125.35 3bhb s VAL 9 Ca -0.02 -0.51 -0.17 0.00 0.00 0.00 0.00 61.98 61.28 3bhb s VAL 9 Cb -0.13 -2.50 0.02 0.00 0.00 0.00 0.00 36.38 33.77 3bhb s VAL 9 CO -0.03 0.46 0.68 -0.72 0.00 0.00 0.00 175.10 175.48 3bhb s TYR 10 N 1.05 0.06 0.18 5.22 1.13 -0.70 -4.55 117.35 119.74 3bhb s TYR 10 Ca 0.01 -0.54 0.02 0.00 -1.41 0.00 0.00 57.07 55.15 3bhb s TYR 10 Cb -0.15 0.60 -0.04 0.00 -1.10 0.00 0.00 41.96 41.28 3bhb s TYR 10 CO -0.00 -1.27 0.34 -1.12 -2.51 0.00 0.00 175.55 170.98 3bhb s SER 11 N -2.99 6.35 -0.01 -0.18 0.01 -1.26 0.18 113.70 115.80 3bhb s SER 11 Ca 0.15 0.24 -0.21 0.00 1.31 0.00 0.00 55.95 57.44 3bhb s SER 11 Cb -0.04 -1.94 -0.23 0.00 0.21 0.00 0.00 66.02 64.02 3bhb s SER 11 CO 0.09 -0.01 1.10 -0.09 0.41 0.00 0.00 173.24 174.74 3bhb h ARG 12 N 1.91 0.35 -6.02 12.44 2.43 -1.69 -3.47 114.38 120.33 3bhb h ARG 12 Ca -0.49 -0.36 -0.57 0.00 -0.81 0.00 0.00 59.98 57.75 3bhb h ARG 12 Cb 1.20 0.10 -0.10 0.00 -0.42 0.00 0.00 29.97 30.75 3bhb h ARG 12 CO 0.67 1.04 -0.59 -1.01 -1.51 0.00 0.00 179.97 178.57 3bhb s HIS 13 N -3.26 2.59 0.13 2.20 3.76 -1.26 -5.05 115.29 114.39 3bhb s HIS 13 Ca -0.14 -0.44 -0.33 0.00 -0.15 0.00 0.00 55.06 54.01 3bhb s HIS 13 Cb 0.03 -1.56 -0.12 0.00 1.11 0.00 0.00 32.58 32.04 3bhb s HIS 13 CO 0.80 0.43 1.74 -2.30 -0.85 0.00 0.00 174.74 174.55 3bhb n PRO 14 N -1.02 2.53 -1.95 8.40 -0.02 -1.26 -4.88 135.00 136.81 3bhb n PRO 14 Ca -0.04 0.92 -0.43 0.00 -2.02 0.00 0.00 63.50 61.93 3bhb n PRO 14 Cb 0.62 -2.76 -0.03 0.00 -0.02 0.00 0.00 33.50 31.32 3bhb n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3bhb s ALA 15 N 1.96 3.22 -0.07 3.55 0.00 -1.26 -5.00 121.76 124.16 3bhb s ALA 15 Ca 0.81 0.66 0.02 0.00 0.00 0.00 0.00 51.96 53.45 3bhb s ALA 15 Cb -0.57 -3.89 0.01 0.00 0.00 0.00 0.00 23.12 18.67 3bhb s ALA 15 CO 0.38 -2.04 -0.13 -1.21 0.00 0.00 0.00 175.76 172.76 3bhb s GLU 16 N 4.94 1.82 0.11 0.00 2.02 -1.26 -5.12 118.70 121.22 3bhb s GLU 16 Ca 0.79 -0.45 -0.31 0.00 0.02 0.00 0.00 54.97 55.03 3bhb s GLU 16 Cb -0.29 -1.51 -0.10 0.00 0.10 0.00 0.00 34.13 32.32 3bhb s GLU 16 CO 0.32 0.02 1.83 -0.80 0.02 0.00 0.00 175.26 176.65 3bhb s ASN 17 N 0.72 6.44 0.00 -0.19 0.01 -1.26 -2.44 114.94 118.22 3bhb s ASN 17 Ca -0.13 2.74 0.00 0.00 -0.71 0.00 0.00 52.86 54.75 3bhb s ASN 17 Cb -0.16 -2.56 0.00 0.00 0.41 0.00 0.00 41.25 38.94 3bhb s ASN 17 CO 0.03 -1.00 0.00 0.61 -1.51 0.00 0.00 177.10 175.23 3bhb n GLY 18 N 4.24 0.75 3.36 0.66 0.00 -0.52 -5.01 105.19 108.67 3bhb n GLY 18 Ca 0.18 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.88 3bhb n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3bhb s LYS 19 N -0.46 2.29 0.20 1.61 1.02 -1.02 -5.03 119.74 118.35 3bhb s LYS 19 Ca 0.00 -0.85 -0.31 0.00 0.02 0.00 0.00 55.97 54.83 3bhb s LYS 19 Cb 0.00 -2.17 -0.09 0.00 -0.52 0.00 0.00 37.83 35.05 3bhb s LYS 19 CO 0.00 0.56 1.44 0.45 -0.92 0.00 0.00 175.35 176.88 3bhb s SER 20 N -0.59 6.70 0.00 2.83 0.15 -1.26 -4.07 113.70 117.46 3bhb s SER 20 Ca 0.09 2.55 0.00 0.00 0.70 0.00 0.00 55.95 59.29 3bhb s SER 20 Cb -0.11 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.60 3bhb s SER 20 CO -0.00 -0.70 0.00 -3.20 1.20 0.00 0.00 173.24 170.54 3bhb n ASN 21 N 3.08 0.00 -3.75 5.45 2.85 0.69 -5.00 115.26 118.57 3bhb n ASN 21 Ca 0.09 -0.31 -0.19 0.00 -0.11 0.00 0.00 54.58 54.07 3bhb n ASN 21 Cb 0.41 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.26 3bhb n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3bhb s PHE 22 N -1.59 0.26 -0.24 1.20 0.40 -1.26 -2.45 117.98 114.30 3bhb s PHE 22 Ca 0.00 0.07 -0.18 0.00 -0.60 0.00 0.00 56.93 56.22 3bhb s PHE 22 Cb 0.00 -0.49 -0.03 0.00 0.51 0.00 0.00 43.02 43.01 3bhb s PHE 22 CO 0.00 -0.18 0.50 -1.17 0.70 0.00 0.00 175.22 175.07 3bhb s LEU 23 N 1.59 4.09 0.08 -0.37 2.96 0.58 -1.58 118.68 126.03 3bhb s LEU 23 Ca -0.02 0.56 0.05 0.00 -0.22 0.00 0.00 54.13 54.51 3bhb s LEU 23 Cb -0.13 -2.66 -0.04 0.00 0.50 0.00 0.00 46.19 43.86 3bhb s LEU 23 CO -0.03 -0.23 -0.05 0.20 -1.32 0.00 0.00 176.35 174.92 3bhb s ASN 24 N 1.38 4.73 -0.24 3.68 0.01 0.13 -1.99 114.94 122.63 3bhb s ASN 24 Ca 0.22 -0.24 -0.03 0.00 -0.71 0.00 0.00 52.86 52.09 3bhb s ASN 24 Cb -0.15 -1.05 0.08 0.00 0.41 0.00 0.00 41.25 40.54 3bhb s ASN 24 CO 0.09 0.20 0.08 0.00 -1.51 0.00 0.00 177.10 175.96 3bhb s TYR 26 N 1.91 3.21 -0.14 0.00 5.04 -0.28 -1.21 117.35 125.88 3bhb s TYR 26 Ca 0.05 -0.21 -0.05 0.00 -2.44 0.00 0.00 57.07 54.42 3bhb s TYR 26 Cb -0.17 -2.66 -0.03 0.00 0.35 0.00 0.00 41.96 39.45 3bhb s TYR 26 CO -0.20 -0.49 0.02 0.14 -1.34 0.00 0.00 175.55 173.68 3bhb s VAL 27 N 1.93 4.42 0.24 3.14 -7.23 -0.45 -1.94 120.40 120.51 3bhb s VAL 27 Ca 0.10 -0.18 -0.12 0.00 -1.81 0.00 0.00 61.98 59.96 3bhb s VAL 27 Cb -0.17 -2.93 -0.00 0.00 0.56 0.00 0.00 36.38 33.83 3bhb s VAL 27 CO 0.12 0.52 0.46 -0.94 -0.31 0.00 0.00 175.10 174.95 3bhb s SER 28 N -0.10 -0.08 -1.06 4.85 1.04 -0.35 -1.13 113.70 116.86 3bhb s SER 28 Ca 0.05 -0.93 0.00 0.00 0.48 0.00 0.00 55.95 55.55 3bhb s SER 28 Cb -0.12 0.57 0.00 0.00 0.10 0.00 0.00 66.02 66.57 3bhb s SER 28 CO 0.02 -1.12 0.00 0.61 0.98 0.00 0.00 173.24 173.73 3bhb n GLY 29 N -0.37 0.28 3.68 7.32 0.00 -0.77 0.41 105.19 115.73 3bhb n GLY 29 Ca -0.02 -0.43 -0.24 0.00 0.00 0.00 0.00 46.02 45.33 3bhb n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3bhb s PHE 30 N -2.54 2.81 -0.29 1.61 -0.71 -1.20 -4.31 117.98 113.36 3bhb s PHE 30 Ca 0.00 -0.17 -0.16 0.00 -1.04 0.00 0.00 56.93 55.56 3bhb s PHE 30 Cb 0.00 -1.30 0.11 0.00 -1.21 0.00 0.00 43.02 40.63 3bhb s PHE 30 CO 0.00 0.56 0.82 -1.58 -1.34 0.00 0.00 175.22 173.68 3bhb s HIS 31 N -2.05 -0.87 1.21 3.49 2.46 -1.13 -0.75 115.29 117.65 3bhb s HIS 31 Ca 0.30 1.70 -0.20 0.00 0.47 0.00 0.00 55.06 57.34 3bhb s HIS 31 Cb -0.08 0.52 0.29 0.00 -0.13 0.00 0.00 32.58 33.19 3bhb s HIS 31 CO 0.20 -0.43 1.12 -1.25 -2.47 0.00 0.00 174.74 171.90 3bhb s PRO 32 N 1.66 -1.32 0.23 2.88 0.04 -1.26 -1.93 135.00 135.30 3bhb s PRO 32 Ca -0.09 -0.12 -0.02 0.00 0.04 0.00 0.00 61.00 60.81 3bhb s PRO 32 Cb -0.05 -1.59 0.25 0.00 0.04 0.00 0.00 34.50 33.15 3bhb s PRO 32 CO -0.18 -3.76 1.64 0.66 0.04 0.00 0.00 177.00 175.40 3bhb h SER 33 N -2.62 0.67 -2.26 6.66 4.64 -2.00 -3.45 113.55 115.19 3bhb h SER 33 Ca -0.44 -0.25 -0.55 0.00 -0.47 0.00 0.00 61.79 60.08 3bhb h SER 33 Cb 1.29 -0.18 0.02 0.00 -0.31 0.00 0.00 62.40 63.21 3bhb h SER 33 CO 0.32 0.91 1.23 0.47 -0.87 0.00 0.00 176.83 178.89 3bhb n ASP 34 N -4.10 3.97 -3.70 4.97 8.00 -1.26 -4.96 116.55 119.47 3bhb n ASP 34 Ca -0.00 0.88 -0.14 0.00 0.71 0.00 0.00 54.79 56.23 3bhb n ASP 34 Cb 0.44 -1.50 -0.08 0.00 -0.02 0.00 0.00 41.12 39.97 3bhb n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3bhb s ILE 35 N 4.62 0.05 -0.14 0.53 2.07 -1.26 -4.69 121.20 122.37 3bhb s ILE 35 Ca 0.91 -0.41 0.02 0.00 -1.41 0.00 0.00 60.65 59.76 3bhb s ILE 35 Cb -0.48 -0.77 0.01 0.00 0.13 0.00 0.00 42.46 41.35 3bhb s ILE 35 CO 0.44 -0.23 -0.21 -0.70 -1.91 0.00 0.00 174.94 172.33 3bhb s GLU 36 N -1.62 2.95 -0.05 3.50 2.12 -0.52 -5.02 118.70 120.05 3bhb s GLU 36 Ca -0.11 -0.83 0.01 0.00 0.36 0.00 0.00 54.97 54.40 3bhb s GLU 36 Cb -0.03 -2.40 0.02 0.00 0.26 0.00 0.00 34.13 31.98 3bhb s GLU 36 CO 0.03 -0.03 -0.05 0.08 -0.54 0.00 0.00 175.26 174.75 3bhb s VAL 37 N 0.86 0.59 0.01 3.70 1.01 -1.26 -0.89 120.40 124.42 3bhb s VAL 37 Ca -0.06 -0.15 0.04 0.00 0.00 0.00 0.00 61.98 61.81 3bhb s VAL 37 Cb -0.15 -0.61 -0.01 0.00 0.00 0.00 0.00 36.38 35.60 3bhb s VAL 37 CO -0.03 0.24 -0.13 -1.81 0.00 0.00 0.00 175.10 173.37 3bhb s ASP 38 N 0.96 1.53 -0.16 3.32 1.01 -0.20 -5.00 116.67 118.12 3bhb s ASP 38 Ca -0.10 -0.32 -0.08 0.00 0.71 0.00 0.00 52.55 52.76 3bhb s ASP 38 Cb -0.14 -0.14 -0.04 0.00 1.01 0.00 0.00 42.92 43.61 3bhb s ASP 38 CO 0.00 0.10 0.09 -0.76 0.21 0.00 0.00 175.17 174.81 3bhb s LEU 39 N -0.65 4.05 0.01 1.23 1.43 -1.26 -0.38 118.68 123.10 3bhb s LEU 39 Ca 0.03 0.23 0.04 0.00 -1.03 0.00 0.00 54.13 53.40 3bhb s LEU 39 Cb -0.06 -2.01 -0.03 0.00 0.03 0.00 0.00 46.19 44.11 3bhb s LEU 39 CO 0.00 0.25 -0.10 -0.76 0.23 0.00 0.00 176.35 175.98 3bhb s LEU 40 N -0.10 3.00 -0.28 1.79 1.43 0.62 -1.49 118.68 123.65 3bhb s LEU 40 Ca 0.08 -0.22 0.03 0.00 -1.03 0.00 0.00 54.13 52.99 3bhb s LEU 40 Cb -0.12 -1.73 0.07 0.00 0.03 0.00 0.00 46.19 44.45 3bhb s LEU 40 CO 0.01 0.28 -0.04 -0.75 0.23 0.00 0.00 176.35 176.08 3bhb s LYS 41 N -1.39 1.79 -1.47 1.70 2.20 -0.04 -2.20 119.74 120.33 3bhb s LYS 41 Ca 0.16 -1.42 -0.08 0.00 -0.36 0.00 0.00 55.97 54.28 3bhb s LYS 41 Cb -0.11 -2.87 0.03 0.00 -1.51 0.00 0.00 37.83 33.37 3bhb s LYS 41 CO 0.07 -0.71 0.76 0.09 -0.36 0.00 0.00 175.35 175.19 3bhb n ASN 42 N 4.45 -5.61 0.00 1.43 3.02 0.31 -2.18 115.26 116.68 3bhb n ASN 42 Ca -0.07 -0.42 0.00 0.00 -0.03 0.00 0.00 54.58 54.06 3bhb n ASN 42 Cb 0.42 -4.51 0.00 0.00 -0.61 0.00 0.00 39.78 35.08 3bhb n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bhb n GLY 43 N -1.59 1.83 3.86 7.41 0.00 -1.26 -5.06 105.19 110.38 3bhb n GLY 43 Ca -0.05 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.60 3bhb n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bhb s GLU 44 N -0.73 3.38 0.28 1.61 2.02 -0.93 -5.00 118.70 119.33 3bhb s GLU 44 Ca 0.00 -0.18 -0.30 0.00 0.02 0.00 0.00 54.97 54.51 3bhb s GLU 44 Cb 0.00 -3.13 -0.11 0.00 0.10 0.00 0.00 34.13 30.99 3bhb s GLU 44 CO 0.00 0.76 1.57 0.50 0.02 0.00 0.00 175.26 178.11 3bhb s ARG 45 N -1.09 4.15 -0.27 1.61 3.52 -1.26 -0.86 118.95 124.75 3bhb s ARG 45 Ca 0.16 2.52 -0.16 0.00 -0.13 0.00 0.00 55.73 58.11 3bhb s ARG 45 Cb -0.12 -3.05 -0.03 0.00 -1.56 0.00 0.00 34.95 30.19 3bhb s ARG 45 CO 0.05 -0.59 0.44 0.42 -0.81 0.00 0.00 175.30 174.81 3bhb s ILE 46 N 0.07 5.12 0.18 4.11 1.01 -0.56 -4.87 121.20 126.26 3bhb s ILE 46 Ca 0.63 0.69 -0.10 0.00 0.00 0.00 0.00 60.65 61.87 3bhb s ILE 46 Cb -0.47 -3.77 0.07 0.00 0.01 0.00 0.00 42.46 38.31 3bhb s ILE 46 CO 0.46 0.10 1.67 -0.33 0.00 0.00 0.00 174.94 176.84 3bhb h GLU 47 N 8.12 1.03 -4.44 2.79 4.39 -1.94 -3.38 114.58 121.15 3bhb h GLU 47 Ca -0.30 -0.28 -0.75 0.00 0.34 0.00 0.00 59.36 58.37 3bhb h GLU 47 Cb 1.15 -0.12 -0.20 0.00 -0.10 0.00 0.00 28.75 29.48 3bhb h GLU 47 CO 0.68 0.96 1.07 0.15 -1.16 0.00 0.00 179.01 180.71 3bhb s LYS 48 N -5.20 4.09 -0.09 2.33 1.02 -1.26 -4.95 119.74 115.67 3bhb s LYS 48 Ca -0.12 -2.71 0.01 0.00 0.02 0.00 0.00 55.97 53.17 3bhb s LYS 48 Cb 0.13 -4.91 0.02 0.00 -0.52 0.00 0.00 37.83 32.55 3bhb s LYS 48 CO 0.84 -1.62 -0.11 0.08 -0.92 0.00 0.00 175.35 173.61 3bhb s VAL 49 N 0.86 1.18 0.40 3.17 1.01 -1.26 -4.67 120.40 121.09 3bhb s VAL 49 Ca 0.39 -0.45 0.08 0.00 0.00 0.00 0.00 61.98 61.99 3bhb s VAL 49 Cb -0.05 -1.12 -0.02 0.00 0.00 0.00 0.00 36.38 35.19 3bhb s VAL 49 CO -0.03 0.38 0.35 -1.61 0.00 0.00 0.00 175.10 174.19 3bhb s GLU 50 N 1.09 2.54 0.10 2.72 2.02 -0.81 -4.95 118.70 121.42 3bhb s GLU 50 Ca -0.06 -1.51 -0.06 0.00 0.02 0.00 0.00 54.97 53.35 3bhb s GLU 50 Cb -0.14 -2.37 -0.01 0.00 0.10 0.00 0.00 34.13 31.70 3bhb s GLU 50 CO -0.02 -0.13 0.15 -3.38 0.02 0.00 0.00 175.26 171.90 3bhb s HIS 51 N -2.45 0.34 0.79 1.61 -3.43 -1.26 -1.72 115.29 109.17 3bhb s HIS 51 Ca 0.46 -0.78 -0.12 0.00 -0.80 0.00 0.00 55.06 53.83 3bhb s HIS 51 Cb -0.03 -0.16 0.06 0.00 -1.43 0.00 0.00 32.58 31.02 3bhb s HIS 51 CO 0.27 -0.54 1.12 -1.54 -2.00 0.00 0.00 174.74 172.05 3bhb s SER 52 N -2.91 4.64 0.25 7.38 1.04 -0.58 -5.00 113.70 118.52 3bhb s SER 52 Ca 0.09 1.11 -0.30 0.00 0.48 0.00 0.00 55.95 57.34 3bhb s SER 52 Cb 0.05 -1.80 -0.09 0.00 0.10 0.00 0.00 66.02 64.28 3bhb s SER 52 CO -0.08 -1.85 0.95 -1.81 0.98 0.00 0.00 173.24 171.43 3bhb s ASP 53 N -4.18 7.61 0.09 7.02 1.01 -1.26 -4.76 116.67 122.21 3bhb s ASP 53 Ca 0.61 1.96 -0.34 0.00 0.71 0.00 0.00 52.55 55.49 3bhb s ASP 53 Cb -0.13 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.06 3bhb s ASP 53 CO 0.52 0.13 1.67 -0.11 0.21 0.00 0.00 175.17 177.60 3bhb n LEU 54 N 1.42 3.25 -4.11 1.23 7.94 -1.26 -4.95 117.00 120.52 3bhb n LEU 54 Ca -0.02 1.05 -0.11 0.00 -1.11 0.00 0.00 56.01 55.82 3bhb n LEU 54 Cb 0.47 -1.42 -0.08 0.00 0.53 0.00 0.00 43.42 42.92 3bhb n LEU 54 CO 0.50 -0.20 -0.06 -0.55 -1.11 0.00 0.00 177.39 175.97 3bhb s SER 55 N 1.85 0.05 0.09 1.96 0.15 -1.24 -5.07 113.70 111.48 3bhb s SER 55 Ca 0.83 -1.17 0.01 0.00 0.70 0.00 0.00 55.95 56.32 3bhb s SER 55 Cb -0.67 0.47 -0.04 0.00 -1.71 0.00 0.00 66.02 64.07 3bhb s SER 55 CO 0.41 -0.97 -0.06 0.72 1.20 0.00 0.00 173.24 174.55 3bhb s PHE 56 N -4.09 0.82 0.53 3.44 -0.12 -1.26 -1.93 117.98 115.36 3bhb s PHE 56 Ca 0.31 -0.91 -0.03 0.00 -0.05 0.00 0.00 56.93 56.25 3bhb s PHE 56 Cb 0.04 -0.49 0.11 0.00 -0.63 0.00 0.00 43.02 42.05 3bhb s PHE 56 CO 0.10 -0.18 0.72 0.43 -0.05 0.00 0.00 175.22 176.24 3bhb n SER 57 N 0.07 0.65 -0.26 1.98 7.64 -0.07 -4.96 113.62 118.69 3bhb n SER 57 Ca -0.13 -1.62 0.04 0.00 1.01 0.00 0.00 58.87 58.16 3bhb n SER 57 Cb 0.60 -0.50 0.27 0.00 -1.01 0.00 0.00 64.21 63.58 3bhb n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3bhb h LYS 58 N 0.00 0.94 -0.50 1.43 6.56 -2.03 -2.12 116.57 120.86 3bhb h LYS 58 Ca -0.24 -0.06 0.00 0.00 -1.06 0.00 0.00 60.65 59.30 3bhb h LYS 58 Cb 0.80 -0.21 0.00 0.00 -0.57 0.00 0.00 32.23 32.25 3bhb h LYS 58 CO 0.22 0.62 0.00 -0.40 -2.06 0.00 0.00 179.45 177.83 3bhb n ASP 59 N -4.47 1.77 0.00 0.86 5.75 -1.26 -4.89 116.55 114.30 3bhb n ASP 59 Ca 0.12 -2.12 0.00 0.00 -0.01 0.00 0.00 54.79 52.78 3bhb n ASP 59 Cb 0.17 -0.32 0.00 0.00 -1.03 0.00 0.00 41.12 39.93 3bhb n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3bhb n TRP 60 N 0.19 0.00 -2.45 2.11 7.02 -0.80 -5.02 117.44 118.49 3bhb n TRP 60 Ca 0.08 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.19 3bhb n TRP 60 Cb 0.34 -0.38 -0.03 0.00 -2.42 0.00 0.00 31.31 28.82 3bhb n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3bhb s SER 61 N -2.93 6.70 0.46 -0.99 1.04 -1.26 -4.67 113.70 112.04 3bhb s SER 61 Ca 0.00 2.15 -0.08 0.00 0.48 0.00 0.00 55.95 58.51 3bhb s SER 61 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.48 3bhb s SER 61 CO 0.00 -0.54 0.79 -0.36 0.98 0.00 0.00 173.24 174.11 3bhb s PHE 62 N -1.54 3.53 -0.04 5.02 0.08 0.07 -0.89 117.98 124.20 3bhb s PHE 62 Ca 0.57 0.93 -0.06 0.00 0.12 0.00 0.00 56.93 58.49 3bhb s PHE 62 Cb -0.26 -2.38 0.01 0.00 -0.57 0.00 0.00 43.02 39.82 3bhb s PHE 62 CO 0.32 -0.23 0.15 1.52 -0.10 0.00 0.00 175.22 176.88 3bhb s TYR 63 N -2.62 -0.12 -0.03 0.36 -0.85 -0.81 -1.85 117.35 111.43 3bhb s TYR 63 Ca 0.49 0.27 -0.10 0.00 -0.52 0.00 0.00 57.07 57.22 3bhb s TYR 63 Cb -0.10 0.03 0.01 0.00 0.38 0.00 0.00 41.96 42.28 3bhb s TYR 63 CO 0.40 -0.14 0.22 -0.51 -1.52 0.00 0.00 175.55 174.00 3bhb s LEU 64 N -0.30 1.21 -0.19 -3.49 1.43 -0.28 -3.70 118.68 113.36 3bhb s LEU 64 Ca -0.04 0.11 -0.01 0.00 -1.03 0.00 0.00 54.13 53.16 3bhb s LEU 64 Cb -0.03 0.88 0.00 0.00 0.03 0.00 0.00 46.19 47.07 3bhb s LEU 64 CO 0.01 -0.29 -0.13 -0.22 0.23 0.00 0.00 176.35 175.95 3bhb s LEU 65 N -0.84 2.52 -0.11 1.79 2.96 -1.26 -1.34 118.68 122.40 3bhb s LEU 65 Ca -0.09 -0.50 -0.02 0.00 -0.22 0.00 0.00 54.13 53.30 3bhb s LEU 65 Cb -0.05 -1.60 -0.03 0.00 0.50 0.00 0.00 46.19 45.01 3bhb s LEU 65 CO 0.02 0.02 -0.02 -0.31 -1.32 0.00 0.00 176.35 174.74 3bhb s TYR 66 N 1.21 3.09 0.07 5.38 1.51 -0.35 -1.52 117.35 126.74 3bhb s TYR 66 Ca 0.02 0.01 -0.12 0.00 -1.01 0.00 0.00 57.07 55.97 3bhb s TYR 66 Cb -0.14 -1.85 0.01 0.00 -0.11 0.00 0.00 41.96 39.87 3bhb s TYR 66 CO -0.06 0.27 0.28 1.52 -1.11 0.00 0.00 175.55 176.45 3bhb s TYR 67 N -0.39 -0.04 0.00 2.71 1.13 -0.70 -0.55 117.35 119.52 3bhb s TYR 67 Ca 0.07 -0.21 -0.18 0.00 -1.41 0.00 0.00 57.07 55.33 3bhb s TYR 67 Cb -0.12 0.07 0.03 0.00 -1.10 0.00 0.00 41.96 40.84 3bhb s TYR 67 CO 0.02 -0.54 0.40 -0.08 -2.51 0.00 0.00 175.55 172.84 3bhb s THR 68 N -3.09 0.05 -0.01 -3.49 -1.32 -0.84 -1.93 115.64 105.00 3bhb s THR 68 Ca -0.01 -0.42 -0.25 0.00 -1.21 0.00 0.00 61.69 59.80 3bhb s THR 68 Cb 0.01 -0.81 -0.04 0.00 -1.51 0.00 0.00 72.50 70.15 3bhb s THR 68 CO -0.07 -0.23 0.77 -0.70 -2.21 0.00 0.00 174.62 172.18 3bhb s GLU 69 N -1.79 4.48 0.25 7.08 2.12 -1.26 -0.31 118.70 129.27 3bhb s GLU 69 Ca -0.10 1.04 -0.06 0.00 0.36 0.00 0.00 54.97 56.22 3bhb s GLU 69 Cb -0.03 -3.41 -0.02 0.00 0.26 0.00 0.00 34.13 30.93 3bhb s GLU 69 CO 0.02 0.14 0.34 -0.59 -0.54 0.00 0.00 175.26 174.63 3bhb s PHE 70 N 0.46 0.83 -0.31 5.30 -0.71 -1.03 -4.91 117.98 117.62 3bhb s PHE 70 Ca 0.40 -1.10 -0.01 0.00 -1.04 0.00 0.00 56.93 55.18 3bhb s PHE 70 Cb -0.19 -0.18 0.10 0.00 -1.21 0.00 0.00 43.02 41.54 3bhb s PHE 70 CO 0.22 -0.88 0.09 0.99 -1.34 0.00 0.00 175.22 174.31 3bhb s THR 71 N -3.90 0.88 0.35 -4.49 2.01 -1.26 -0.23 115.64 109.00 3bhb s THR 71 Ca 0.31 -1.38 -0.28 0.00 0.31 0.00 0.00 61.69 60.64 3bhb s THR 71 Cb 0.02 -1.66 -0.10 0.00 0.01 0.00 0.00 72.50 70.77 3bhb s THR 71 CO 0.13 -0.66 1.36 -2.16 -0.69 0.00 0.00 174.62 172.60 3bhb s PRO 72 N 1.62 4.25 0.33 4.92 0.04 -1.26 -4.83 135.00 140.07 3bhb s PRO 72 Ca 0.09 2.32 0.04 0.00 0.04 0.00 0.00 61.00 63.49 3bhb s PRO 72 Cb -0.17 -3.01 -0.07 0.00 0.04 0.00 0.00 34.50 31.29 3bhb s PRO 72 CO -0.25 -0.32 0.04 0.95 0.04 0.00 0.00 177.00 177.47 3bhb s THR 73 N -1.14 1.34 0.20 1.26 -4.23 -1.26 -1.44 115.64 110.37 3bhb s THR 73 Ca 0.51 -2.01 -0.09 0.00 -1.18 0.00 0.00 61.69 58.91 3bhb s THR 73 Cb -0.42 -2.79 0.14 0.00 1.34 0.00 0.00 72.50 70.78 3bhb s THR 73 CO 0.56 -0.03 1.79 -0.08 -0.54 0.00 0.00 174.62 176.32 3bhb h GLU 74 N 2.09 1.09 0.12 3.99 4.81 -1.98 -3.34 114.58 121.36 3bhb h GLU 74 Ca -0.41 -0.16 -0.33 0.00 -0.13 0.00 0.00 59.36 58.33 3bhb h GLU 74 Cb 1.24 -0.19 -0.01 0.00 0.63 0.00 0.00 28.75 30.42 3bhb h GLU 74 CO 0.71 0.85 -1.70 0.87 -0.73 0.00 0.00 179.01 179.01 3bhb h LYS 75 N 1.06 0.25 -6.70 1.92 1.57 -2.03 -3.47 116.57 109.17 3bhb h LYS 75 Ca 0.26 -0.43 -0.53 0.00 -1.87 0.00 0.00 60.65 58.08 3bhb h LYS 75 Cb 0.13 0.16 0.06 0.00 0.08 0.00 0.00 32.23 32.66 3bhb h LYS 75 CO -0.03 1.10 0.88 -0.51 -0.57 0.00 0.00 179.45 180.32 3bhb s ASP 76 N -6.95 6.50 -0.13 0.86 1.01 -1.25 -5.02 116.67 111.69 3bhb s ASP 76 Ca -0.13 2.78 -0.02 0.00 0.71 0.00 0.00 52.55 55.89 3bhb s ASP 76 Cb 0.07 -2.61 -0.02 0.00 1.01 0.00 0.00 42.92 41.36 3bhb s ASP 76 CO 0.83 -0.85 -0.07 -1.61 0.21 0.00 0.00 175.17 173.68 3bhb s GLU 77 N 0.35 3.45 0.16 8.23 2.02 -1.26 -4.74 118.70 126.91 3bhb s GLU 77 Ca 0.67 -0.57 0.11 0.00 0.02 0.00 0.00 54.97 55.19 3bhb s GLU 77 Cb -0.46 -2.78 -0.04 0.00 0.10 0.00 0.00 34.13 30.95 3bhb s GLU 77 CO 0.39 0.30 -0.22 0.71 0.02 0.00 0.00 175.26 176.46 3bhb s TYR 78 N 0.18 2.39 0.24 1.61 2.02 -1.26 -0.53 117.35 122.00 3bhb s TYR 78 Ca -0.04 -0.33 -0.18 0.00 -0.37 0.00 0.00 57.07 56.16 3bhb s TYR 78 Cb -0.14 -1.22 0.02 0.00 -0.40 0.00 0.00 41.96 40.21 3bhb s TYR 78 CO 0.04 0.45 0.58 0.00 -1.57 0.00 0.00 175.55 175.05 3bhb s ALA 79 N -1.45 -0.87 -0.14 3.71 0.00 -0.94 -0.88 121.76 121.19 3bhb s ALA 79 Ca 0.19 -0.41 0.01 0.00 0.00 0.00 0.00 51.96 51.76 3bhb s ALA 79 Cb -0.09 0.91 0.02 0.00 0.00 0.00 0.00 23.12 23.96 3bhb s ALA 79 CO 0.10 -0.90 -0.16 0.00 0.00 0.00 0.00 175.76 174.80 3bhb s ARG 81 N 1.23 3.82 -0.07 0.00 3.52 0.48 -1.48 118.95 126.45 3bhb s ARG 81 Ca -0.00 -0.40 0.05 0.00 -0.13 0.00 0.00 55.73 55.24 3bhb s ARG 81 Cb -0.14 -3.59 -0.00 0.00 -1.56 0.00 0.00 34.95 29.66 3bhb s ARG 81 CO -0.07 -0.21 -0.22 0.08 -0.81 0.00 0.00 175.30 174.07 3bhb s VAL 82 N 1.72 1.84 -0.02 7.11 1.01 -0.20 -1.04 120.40 130.82 3bhb s VAL 82 Ca 0.07 -0.92 0.04 0.00 0.00 0.00 0.00 61.98 61.17 3bhb s VAL 82 Cb -0.16 -1.58 -0.01 0.00 0.00 0.00 0.00 36.38 34.64 3bhb s VAL 82 CO 0.09 0.51 -0.14 0.21 0.00 0.00 0.00 175.10 175.77 3bhb s ASN 83 N 0.13 1.75 0.13 3.32 3.84 -0.07 -0.44 114.94 123.61 3bhb s ASN 83 Ca -0.10 -0.28 -0.11 0.00 0.21 0.00 0.00 52.86 52.59 3bhb s ASN 83 Cb -0.15 -0.32 0.00 0.00 -0.55 0.00 0.00 41.25 40.24 3bhb s ASN 83 CO 0.05 0.15 0.29 -2.28 -2.79 0.00 0.00 177.10 172.53 3bhb s HIS 84 N -0.15 0.16 0.52 0.43 5.65 -1.26 -1.44 115.29 119.20 3bhb s HIS 84 Ca 0.02 -0.54 0.24 0.00 0.25 0.00 0.00 55.06 55.02 3bhb s HIS 84 Cb -0.08 0.04 1.51 0.00 -1.18 0.00 0.00 32.58 32.87 3bhb s HIS 84 CO 0.00 -0.68 2.16 -0.24 -0.65 0.00 0.00 174.74 175.34 3bhb h VAL 85 N 2.55 0.74 0.00 0.89 3.04 -1.97 -1.51 116.25 119.99 3bhb h VAL 85 Ca -0.33 -0.18 0.00 0.00 -1.01 0.00 0.00 66.70 65.18 3bhb h VAL 85 Cb 1.23 1.11 0.00 0.00 -2.01 0.00 0.00 31.29 31.61 3bhb h VAL 85 CO 0.50 0.05 0.00 0.35 -1.01 0.00 0.00 177.57 177.45 3bhb n THR 86 N -4.05 0.65 -4.27 3.17 -2.24 -1.26 -4.73 114.28 101.56 3bhb n THR 86 Ca -0.03 -0.05 -0.34 0.00 -2.27 0.00 0.00 64.05 61.36 3bhb n THR 86 Cb 0.13 -0.81 -0.11 0.00 -2.10 0.00 0.00 70.33 67.45 3bhb n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3bhb s LEU 87 N -4.34 3.46 0.34 3.22 1.43 -0.57 -5.00 118.68 117.23 3bhb s LEU 87 Ca 0.08 -0.04 0.18 0.00 -1.03 0.00 0.00 54.13 53.33 3bhb s LEU 87 Cb 0.12 -1.84 0.26 0.00 0.03 0.00 0.00 46.19 44.75 3bhb s LEU 87 CO 0.50 0.19 1.54 0.77 0.23 0.00 0.00 176.35 179.58 3bhb h SER 88 N 6.59 0.00 -4.92 2.29 4.64 -1.84 -3.43 113.55 116.88 3bhb h SER 88 Ca -0.34 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 60.81 3bhb h SER 88 Cb 1.18 0.00 -0.21 0.00 -0.31 0.00 0.00 62.40 63.06 3bhb h SER 88 CO 0.65 0.34 -0.68 0.00 -0.87 0.00 0.00 176.83 176.27 3bhb s GLN 89 N -3.12 0.31 0.16 4.77 -2.07 -1.26 -5.13 119.66 113.32 3bhb s GLN 89 Ca 0.04 -0.56 -0.31 0.00 -1.82 0.00 0.00 55.36 52.71 3bhb s GLN 89 Cb 0.07 0.11 -0.10 0.00 -1.09 0.00 0.00 33.01 32.00 3bhb s GLN 89 CO 0.71 -0.05 1.66 -2.14 -1.32 0.00 0.00 175.29 174.14 3bhb s PRO 90 N -1.38 4.18 -0.36 9.60 0.02 -1.26 -4.92 135.00 140.88 3bhb s PRO 90 Ca -0.15 2.46 -0.21 0.00 0.02 0.00 0.00 61.00 63.12 3bhb s PRO 90 Cb -0.09 -3.25 0.00 0.00 0.02 0.00 0.00 34.50 31.19 3bhb s PRO 90 CO -0.01 -0.70 0.66 0.21 -0.33 0.00 0.00 177.00 176.84 3bhb s LYS 91 N 1.56 3.68 -0.21 5.54 2.20 0.42 -4.88 119.74 128.04 3bhb s LYS 91 Ca 0.73 0.09 -0.10 0.00 -0.36 0.00 0.00 55.97 56.33 3bhb s LYS 91 Cb -0.45 -3.81 -0.05 0.00 -1.51 0.00 0.00 37.83 32.01 3bhb s LYS 91 CO 0.32 -0.77 0.13 0.42 -0.36 0.00 0.00 175.35 175.10 3bhb s ILE 92 N 2.78 5.28 -0.18 5.43 1.01 -1.26 -1.03 121.20 133.23 3bhb s ILE 92 Ca 0.26 0.15 0.01 0.00 0.00 0.00 0.00 60.65 61.06 3bhb s ILE 92 Cb -0.14 -3.43 0.02 0.00 0.01 0.00 0.00 42.46 38.93 3bhb s ILE 92 CO 0.15 0.40 -0.18 -0.69 0.00 0.00 0.00 174.94 174.63 3bhb s VAL 93 N 0.66 1.98 0.31 2.92 1.01 -0.55 -4.98 120.40 121.75 3bhb s VAL 93 Ca 0.07 -0.96 -0.28 0.00 0.00 0.00 0.00 61.98 60.82 3bhb s VAL 93 Cb -0.12 -1.83 -0.09 0.00 0.00 0.00 0.00 36.38 34.33 3bhb s VAL 93 CO 0.01 0.46 1.04 -0.54 0.00 0.00 0.00 175.10 176.07 3bhb s LYS 94 N 1.31 4.54 -0.03 2.72 1.02 -1.26 -1.33 119.74 126.71 3bhb s LYS 94 Ca 0.04 1.62 -0.30 0.00 0.02 0.00 0.00 55.97 57.34 3bhb s LYS 94 Cb -0.14 -2.98 -0.03 0.00 -0.52 0.00 0.00 37.83 34.16 3bhb s LYS 94 CO -0.12 0.18 1.00 -0.46 -0.92 0.00 0.00 175.35 175.03 3bhb s TRP 95 N -1.35 3.60 -0.13 3.18 -0.00 -0.06 -4.90 118.94 119.27 3bhb s TRP 95 Ca 0.48 1.64 0.02 0.00 -0.00 0.00 0.00 56.10 58.25 3bhb s TRP 95 Cb -0.27 -3.16 0.00 0.00 -0.00 0.00 0.00 33.47 30.05 3bhb s TRP 95 CO 0.34 -0.14 -0.20 0.34 -0.00 0.00 0.00 176.95 177.29 3bhb s ASP 96 N 1.05 3.35 0.49 5.86 -1.08 -1.26 -4.76 116.67 120.31 3bhb s ASP 96 Ca 0.51 -0.52 0.24 0.00 -0.52 0.00 0.00 52.55 52.26 3bhb s ASP 96 Cb -0.20 -1.48 1.26 0.00 -1.46 0.00 0.00 42.92 41.04 3bhb s ASP 96 CO 0.25 0.12 2.01 0.03 0.52 0.00 0.00 175.17 178.09 3bhb h ARG 97 N 7.05 0.00 -0.16 4.34 3.08 -1.96 -2.86 114.38 123.87 3bhb h ARG 97 Ca -0.27 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.78 3bhb h ARG 97 Cb 1.21 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.26 3bhb h ARG 97 CO 0.53 0.17 0.00 -0.25 -1.07 0.00 0.00 179.97 179.35 3bhb n ASP 98 N -3.70 2.13 0.00 7.04 8.00 -1.26 -4.81 116.55 123.95 3bhb n ASP 98 Ca -0.02 -1.75 0.00 0.00 0.71 0.00 0.00 54.79 53.73 3bhb n ASP 98 Cb 0.28 -0.10 0.00 0.00 -0.02 0.00 0.00 41.12 41.28 3bhb n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04