#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1agb s GLN 2 N 0.00 0.09 -0.08 6.28 -0.21 -1.26 -4.54 119.66 119.94 1agb s GLN 2 Ca 0.00 0.11 0.03 0.00 0.02 0.00 0.00 55.36 55.52 1agb s GLN 2 Cb 0.00 -0.29 0.01 0.00 1.00 0.00 0.00 33.01 33.73 1agb s GLN 2 CO 0.00 -0.12 -0.18 1.03 -2.12 0.00 0.00 175.29 173.90 1agb s ARG 3 N 0.83 2.38 0.23 2.91 0.52 -0.15 -4.93 118.95 120.74 1agb s ARG 3 Ca -0.07 -0.65 -0.30 0.00 -0.52 0.00 0.00 55.73 54.18 1agb s ARG 3 Cb -0.11 -1.86 -0.09 0.00 0.52 0.00 0.00 34.95 33.42 1agb s ARG 3 CO -0.02 0.11 0.95 -0.08 0.02 0.00 0.00 175.30 176.28 1agb s THR 4 N 0.48 4.06 0.44 0.02 -1.32 -1.26 -1.82 115.64 116.24 1agb s THR 4 Ca -0.16 2.05 -0.24 0.00 -1.21 0.00 0.00 61.69 62.12 1agb s THR 4 Cb -0.17 -4.31 -0.08 0.00 -1.51 0.00 0.00 72.50 66.44 1agb s THR 4 CO 0.06 0.48 1.24 -2.16 -2.21 0.00 0.00 174.62 172.03 1agb s PRO 5 N -1.12 3.80 -0.02 7.08 0.04 -1.26 -4.57 135.00 138.95 1agb s PRO 5 Ca 0.42 1.98 -0.14 0.00 0.04 0.00 0.00 61.00 63.29 1agb s PRO 5 Cb -0.26 -2.56 -0.05 0.00 0.04 0.00 0.00 34.50 31.67 1agb s PRO 5 CO 0.32 -0.58 0.38 0.15 0.04 0.00 0.00 177.00 177.32 1agb s LYS 6 N -2.49 3.88 -0.10 4.56 1.02 -0.25 -4.93 119.74 121.42 1agb s LYS 6 Ca 0.61 0.35 0.01 0.00 0.02 0.00 0.00 55.97 56.96 1agb s LYS 6 Cb -0.34 -3.22 0.02 0.00 -0.52 0.00 0.00 37.83 33.76 1agb s LYS 6 CO 0.42 0.68 -0.13 0.42 -0.92 0.00 0.00 175.35 175.82 1agb s ILE 7 N -1.01 1.37 -0.09 2.17 1.01 -1.26 -1.87 121.20 121.52 1agb s ILE 7 Ca 0.23 -0.56 0.03 0.00 0.00 0.00 0.00 60.65 60.34 1agb s ILE 7 Cb -0.16 -1.27 0.01 0.00 0.01 0.00 0.00 42.46 41.05 1agb s ILE 7 CO 0.12 0.42 -0.17 -1.10 0.00 0.00 0.00 174.94 174.21 1agb s GLN 8 N 1.08 2.26 -0.16 2.79 -0.21 -0.56 -4.99 119.66 119.87 1agb s GLN 8 Ca -0.05 -0.60 -0.00 0.00 0.02 0.00 0.00 55.36 54.73 1agb s GLN 8 Cb -0.15 -1.81 -0.00 0.00 1.00 0.00 0.00 33.01 32.05 1agb s GLN 8 CO -0.02 0.06 -0.14 0.08 -2.12 0.00 0.00 175.29 173.14 1agb s VAL 9 N 0.63 2.74 0.12 1.09 1.01 -1.26 -1.18 120.40 123.56 1agb s VAL 9 Ca -0.14 -0.74 -0.26 0.00 0.00 0.00 0.00 61.98 60.84 1agb s VAL 9 Cb -0.16 -2.16 0.08 0.00 0.00 0.00 0.00 36.38 34.13 1agb s VAL 9 CO 0.04 0.51 1.04 -0.72 0.00 0.00 0.00 175.10 175.97 1agb s TYR 10 N 0.81 -0.09 0.13 5.22 1.13 -0.78 -4.40 117.35 119.37 1agb s TYR 10 Ca -0.05 -0.18 0.04 0.00 -1.41 0.00 0.00 57.07 55.47 1agb s TYR 10 Cb -0.15 0.63 -0.04 0.00 -1.10 0.00 0.00 41.96 41.30 1agb s TYR 10 CO 0.00 -0.72 0.15 -1.54 -2.51 0.00 0.00 175.55 170.92 1agb s SER 11 N -3.00 5.69 0.21 -0.18 1.04 -1.26 0.02 113.70 116.22 1agb s SER 11 Ca 0.14 -0.03 -0.09 0.00 0.48 0.00 0.00 55.95 56.44 1agb s SER 11 Cb -0.00 -1.55 0.23 0.00 0.10 0.00 0.00 66.02 64.79 1agb s SER 11 CO 0.01 0.10 1.82 -0.09 0.98 0.00 0.00 173.24 176.07 1agb h ARG 12 N 2.66 0.73 -6.18 4.02 2.43 -1.71 -3.44 114.38 112.89 1agb h ARG 12 Ca -0.47 -0.04 -0.60 0.00 -0.81 0.00 0.00 59.98 58.05 1agb h ARG 12 Cb 1.19 -0.16 -0.14 0.00 -0.42 0.00 0.00 29.97 30.43 1agb h ARG 12 CO 0.65 0.48 -0.76 -1.01 -1.51 0.00 0.00 179.97 177.83 1agb s HIS 13 N -6.10 2.26 0.48 2.20 3.76 -1.26 -5.06 115.29 111.56 1agb s HIS 13 Ca -0.13 -0.35 -0.23 0.00 -0.15 0.00 0.00 55.06 54.21 1agb s HIS 13 Cb 0.16 -0.98 -0.08 0.00 1.11 0.00 0.00 32.58 32.78 1agb s HIS 13 CO 0.76 0.69 1.09 -2.30 -0.85 0.00 0.00 174.74 174.13 1agb n PRO 14 N -0.58 1.40 -2.36 8.40 -0.02 -1.26 -4.89 135.00 135.70 1agb n PRO 14 Ca -0.05 0.51 -0.42 0.00 -2.02 0.00 0.00 63.50 61.51 1agb n PRO 14 Cb 0.60 -2.20 -0.03 0.00 -0.02 0.00 0.00 33.50 31.86 1agb n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1agb s ALA 15 N -1.32 3.56 -0.22 3.55 0.00 -1.26 -5.01 121.76 121.05 1agb s ALA 15 Ca 0.66 0.68 -0.00 0.00 0.00 0.00 0.00 51.96 53.30 1agb s ALA 15 Cb -0.50 -3.57 0.06 0.00 0.00 0.00 0.00 23.12 19.11 1agb s ALA 15 CO 0.54 -0.92 -0.02 -2.00 0.00 0.00 0.00 175.76 173.35 1agb s GLU 16 N 2.62 1.30 -0.37 0.00 2.12 -1.26 -5.09 118.70 118.01 1agb s GLU 16 Ca 0.59 -0.78 -0.40 0.00 0.36 0.00 0.00 54.97 54.73 1agb s GLU 16 Cb -0.27 -2.41 -0.15 0.00 0.26 0.00 0.00 34.13 31.56 1agb s GLU 16 CO 0.22 -0.61 1.97 0.09 -0.54 0.00 0.00 175.26 176.39 1agb n ASN 17 N 4.80 1.85 0.00 -1.70 3.02 -1.26 -1.06 115.26 120.91 1agb n ASN 17 Ca -0.11 0.78 0.00 0.00 -0.03 0.00 0.00 54.58 55.22 1agb n ASN 17 Cb 0.45 -1.10 0.00 0.00 -0.61 0.00 0.00 39.78 38.52 1agb n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1agb n GLY 18 N 5.69 2.89 3.81 7.41 0.00 0.15 -4.96 105.19 120.19 1agb n GLY 18 Ca 0.38 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 46.03 1agb n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1agb s LYS 19 N -0.78 3.90 0.38 1.61 -0.14 -0.22 -4.96 119.74 119.54 1agb s LYS 19 Ca 0.00 0.13 -0.27 0.00 -1.36 0.00 0.00 55.97 54.46 1agb s LYS 19 Cb 0.00 -3.29 -0.10 0.00 -1.68 0.00 0.00 37.83 32.77 1agb s LYS 19 CO 0.00 0.55 1.35 0.45 -0.76 0.00 0.00 175.35 176.94 1agb s SER 20 N -0.48 6.40 0.00 2.83 0.15 -1.26 -4.22 113.70 117.12 1agb s SER 20 Ca 0.18 2.77 0.00 0.00 0.70 0.00 0.00 55.95 59.60 1agb s SER 20 Cb -0.14 -2.65 0.00 0.00 -1.71 0.00 0.00 66.02 61.52 1agb s SER 20 CO 0.07 -0.80 0.00 -3.20 1.20 0.00 0.00 173.24 170.51 1agb n ASN 21 N 0.35 0.00 -3.83 5.45 2.85 -0.02 -5.01 115.26 115.05 1agb n ASN 21 Ca 0.02 -0.19 -0.20 0.00 -0.11 0.00 0.00 54.58 54.11 1agb n ASN 21 Cb 0.42 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.27 1agb n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1agb s PHE 22 N -2.46 0.54 -0.11 1.20 0.08 -1.26 -2.37 117.98 113.60 1agb s PHE 22 Ca 0.00 -0.10 -0.18 0.00 0.12 0.00 0.00 56.93 56.76 1agb s PHE 22 Cb 0.00 -0.60 -0.04 0.00 -0.57 0.00 0.00 43.02 41.81 1agb s PHE 22 CO 0.00 -0.20 0.48 -1.17 -0.10 0.00 0.00 175.22 174.23 1agb s LEU 23 N 1.26 4.29 -0.02 -0.37 2.96 0.62 -1.73 118.68 125.69 1agb s LEU 23 Ca -0.06 0.83 0.08 0.00 -0.22 0.00 0.00 54.13 54.76 1agb s LEU 23 Cb -0.13 -2.70 -0.02 0.00 0.50 0.00 0.00 46.19 43.84 1agb s LEU 23 CO -0.02 0.02 -0.26 0.20 -1.32 0.00 0.00 176.35 174.97 1agb s ASN 24 N 0.54 3.04 -0.15 3.68 0.01 0.10 -1.57 114.94 120.59 1agb s ASN 24 Ca 0.26 -0.47 -0.01 0.00 -0.71 0.00 0.00 52.86 51.93 1agb s ASN 24 Cb -0.15 -0.37 0.04 0.00 0.41 0.00 0.00 41.25 41.17 1agb s ASN 24 CO 0.11 0.31 -0.06 0.00 -1.51 0.00 0.00 177.10 175.95 1agb s TYR 26 N 1.67 2.91 -0.11 0.00 5.04 -0.33 0.04 117.35 126.58 1agb s TYR 26 Ca 0.02 -1.28 -0.01 0.00 -2.44 0.00 0.00 57.07 53.36 1agb s TYR 26 Cb -0.14 -2.03 -0.03 0.00 0.35 0.00 0.00 41.96 40.11 1agb s TYR 26 CO -0.08 -0.67 -0.08 0.14 -1.34 0.00 0.00 175.55 173.53 1agb s VAL 27 N 1.39 3.57 0.30 3.14 -7.23 -0.58 -1.50 120.40 119.49 1agb s VAL 27 Ca 0.05 -0.50 -0.07 0.00 -1.81 0.00 0.00 61.98 59.65 1agb s VAL 27 Cb -0.14 -2.50 -0.00 0.00 0.56 0.00 0.00 36.38 34.30 1agb s VAL 27 CO -0.07 0.55 0.47 -0.94 -0.31 0.00 0.00 175.10 174.79 1agb s SER 28 N -0.17 0.45 -1.58 4.85 1.04 -0.78 -0.69 113.70 116.81 1agb s SER 28 Ca 0.02 -1.26 0.00 0.00 0.48 0.00 0.00 55.95 55.18 1agb s SER 28 Cb -0.13 0.62 0.00 0.00 0.10 0.00 0.00 66.02 66.61 1agb s SER 28 CO 0.03 -1.23 0.00 0.61 0.98 0.00 0.00 173.24 173.63 1agb n GLY 29 N -0.47 0.84 3.73 7.32 0.00 -0.74 -1.09 105.19 114.78 1agb n GLY 29 Ca -0.00 -0.23 -0.25 0.00 0.00 0.00 0.00 46.02 45.53 1agb n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1agb s PHE 30 N -2.69 2.96 -0.27 1.61 -0.71 -1.23 -4.44 117.98 113.21 1agb s PHE 30 Ca 0.00 -0.11 -0.18 0.00 -1.04 0.00 0.00 56.93 55.60 1agb s PHE 30 Cb 0.00 -1.40 0.08 0.00 -1.21 0.00 0.00 43.02 40.49 1agb s PHE 30 CO 0.00 0.53 0.69 -1.58 -1.34 0.00 0.00 175.22 173.52 1agb s HIS 31 N -1.88 -0.99 0.92 3.49 2.46 -0.75 -1.40 115.29 117.14 1agb s HIS 31 Ca 0.30 2.07 -0.16 0.00 0.47 0.00 0.00 55.06 57.74 1agb s HIS 31 Cb -0.09 0.55 0.22 0.00 -0.13 0.00 0.00 32.58 33.13 1agb s HIS 31 CO 0.21 -0.49 1.01 -0.35 -2.47 0.00 0.00 174.74 172.65 1agb n PRO 32 N 3.96 -1.95 0.03 2.88 -0.04 -1.26 -0.98 135.00 137.64 1agb n PRO 32 Ca -0.19 -1.59 0.10 0.00 -0.04 0.00 0.00 63.50 61.79 1agb n PRO 32 Cb 0.58 -1.26 0.43 0.00 -0.04 0.00 0.00 33.50 33.21 1agb n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1agb n SER 33 N -4.15 0.19 -4.68 3.54 3.41 -1.26 -4.80 113.62 105.86 1agb n SER 33 Ca 0.13 0.53 -0.42 0.00 -0.26 0.00 0.00 58.87 58.85 1agb n SER 33 Cb 0.49 -0.58 -0.03 0.00 -0.26 0.00 0.00 64.21 63.83 1agb n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1agb s ASP 34 N -3.35 6.88 -0.03 4.04 1.01 -1.26 -4.99 116.67 118.98 1agb s ASP 34 Ca 0.09 2.03 -0.25 0.00 0.71 0.00 0.00 52.55 55.13 1agb s ASP 34 Cb 0.12 -2.56 0.05 0.00 1.01 0.00 0.00 42.92 41.55 1agb s ASP 34 CO 0.39 -0.72 0.55 -0.51 0.21 0.00 0.00 175.17 175.09 1agb s ILE 35 N 2.59 0.02 -0.11 0.77 2.07 -1.26 -4.56 121.20 120.72 1agb s ILE 35 Ca 0.62 -0.17 0.01 0.00 -1.41 0.00 0.00 60.65 59.70 1agb s ILE 35 Cb -0.29 -0.88 0.02 0.00 0.13 0.00 0.00 42.46 41.43 1agb s ILE 35 CO 0.25 -0.10 -0.13 -1.61 -1.91 0.00 0.00 174.94 171.44 1agb s GLU 36 N -1.39 2.04 -0.04 3.50 0.41 0.36 -4.99 118.70 118.59 1agb s GLU 36 Ca -0.11 -0.48 0.05 0.00 -0.41 0.00 0.00 54.97 54.01 1agb s GLU 36 Cb -0.02 -1.80 -0.01 0.00 -1.78 0.00 0.00 34.13 30.52 1agb s GLU 36 CO 0.07 -0.12 -0.18 0.08 -0.49 0.00 0.00 175.26 174.62 1agb s VAL 37 N 1.16 1.49 -0.02 2.63 1.01 -1.26 -0.50 120.40 124.90 1agb s VAL 37 Ca -0.04 -0.75 0.04 0.00 0.00 0.00 0.00 61.98 61.23 1agb s VAL 37 Cb -0.14 -1.27 -0.01 0.00 0.00 0.00 0.00 36.38 34.96 1agb s VAL 37 CO -0.04 0.43 -0.14 -1.81 0.00 0.00 0.00 175.10 173.54 1agb s ASP 38 N -0.04 1.70 -0.26 3.32 1.01 -0.29 -4.98 116.67 117.14 1agb s ASP 38 Ca -0.02 -0.27 -0.10 0.00 0.71 0.00 0.00 52.55 52.87 1agb s ASP 38 Cb -0.11 -0.28 -0.04 0.00 1.01 0.00 0.00 42.92 43.50 1agb s ASP 38 CO 0.02 0.16 0.15 -0.76 0.21 0.00 0.00 175.17 174.94 1agb s LEU 39 N -0.20 3.86 -0.02 1.23 1.43 -1.26 -0.42 118.68 123.29 1agb s LEU 39 Ca 0.03 -0.05 -0.00 0.00 -1.03 0.00 0.00 54.13 53.08 1agb s LEU 39 Cb -0.07 -2.05 -0.04 0.00 0.03 0.00 0.00 46.19 44.06 1agb s LEU 39 CO 0.00 -0.02 0.04 -0.76 0.23 0.00 0.00 176.35 175.84 1agb s LEU 40 N 1.57 3.71 -0.29 1.79 1.43 0.59 -1.38 118.68 126.12 1agb s LEU 40 Ca 0.07 0.10 0.01 0.00 -1.03 0.00 0.00 54.13 53.28 1agb s LEU 40 Cb -0.15 -2.08 0.08 0.00 0.03 0.00 0.00 46.19 44.07 1agb s LEU 40 CO 0.08 0.30 0.02 -0.75 0.23 0.00 0.00 176.35 176.22 1agb s LYS 41 N -1.48 1.35 -1.34 1.70 2.20 0.11 -1.60 119.74 120.68 1agb s LYS 41 Ca 0.19 -1.29 -0.04 0.00 -0.36 0.00 0.00 55.97 54.48 1agb s LYS 41 Cb -0.12 -2.63 0.02 0.00 -1.51 0.00 0.00 37.83 33.60 1agb s LYS 41 CO 0.10 -0.80 0.85 0.09 -0.36 0.00 0.00 175.35 175.22 1agb n ASN 42 N 4.58 -2.53 0.00 1.43 3.02 0.37 -1.35 115.26 120.79 1agb n ASN 42 Ca -0.05 -0.76 0.00 0.00 -0.03 0.00 0.00 54.58 53.75 1agb n ASN 42 Cb 0.43 -4.27 0.00 0.00 -0.61 0.00 0.00 39.78 35.33 1agb n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1agb n GLY 43 N -1.57 2.97 3.88 7.41 0.00 -1.26 -5.02 105.19 111.61 1agb n GLY 43 Ca -0.20 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.46 1agb n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1agb s GLU 44 N -0.00 3.46 0.37 1.61 8.01 -0.46 -5.01 118.70 126.68 1agb s GLU 44 Ca 0.00 -0.14 -0.26 0.00 0.01 0.00 0.00 54.97 54.58 1agb s GLU 44 Cb 0.00 -3.17 -0.09 0.00 -4.31 0.00 0.00 34.13 26.56 1agb s GLU 44 CO 0.00 0.75 1.16 0.50 0.01 0.00 0.00 175.26 177.68 1agb s ARG 45 N -1.21 4.19 -0.22 1.61 3.52 -1.26 -0.71 118.95 124.86 1agb s ARG 45 Ca 0.18 1.83 -0.12 0.00 -0.13 0.00 0.00 55.73 57.49 1agb s ARG 45 Cb -0.12 -2.78 -0.05 0.00 -1.56 0.00 0.00 34.95 30.44 1agb s ARG 45 CO 0.07 -0.20 0.21 0.42 -0.81 0.00 0.00 175.30 174.99 1agb s ILE 46 N -1.38 5.33 0.06 4.11 1.01 -0.48 -4.88 121.20 124.99 1agb s ILE 46 Ca 0.54 0.29 -0.15 0.00 0.00 0.00 0.00 60.65 61.34 1agb s ILE 46 Cb -0.31 -3.54 -0.25 0.00 0.01 0.00 0.00 42.46 38.37 1agb s ILE 46 CO 0.39 0.34 1.15 -0.33 0.00 0.00 0.00 174.94 176.49 1agb h GLU 47 N 7.35 0.65 -4.79 2.79 5.08 -1.95 -3.39 114.58 120.32 1agb h GLU 47 Ca -0.38 -0.76 -0.69 0.00 -1.00 0.00 0.00 59.36 56.53 1agb h GLU 47 Cb 1.17 0.23 -0.06 0.00 0.50 0.00 0.00 28.75 30.59 1agb h GLU 47 CO 0.68 1.33 2.73 1.63 -1.00 0.00 0.00 179.01 184.38 1agb n LYS 48 N -3.87 2.97 -4.03 2.33 4.01 -1.26 -4.90 118.16 113.40 1agb n LYS 48 Ca -0.12 -2.87 -0.29 0.00 -0.51 0.00 0.00 58.31 54.51 1agb n LYS 48 Cb 0.90 -3.38 -0.17 0.00 -0.51 0.00 0.00 35.03 31.88 1agb n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1agb s VAL 49 N 3.71 1.47 0.52 -0.18 1.01 -1.26 -4.65 120.40 121.03 1agb s VAL 49 Ca 0.50 -0.57 0.07 0.00 0.00 0.00 0.00 61.98 61.98 1agb s VAL 49 Cb 0.10 -1.39 0.04 0.00 0.00 0.00 0.00 36.38 35.12 1agb s VAL 49 CO -0.01 0.44 0.52 -1.61 0.00 0.00 0.00 175.10 174.44 1agb s GLU 50 N 1.49 2.34 0.06 2.72 2.02 -0.92 -4.95 118.70 121.46 1agb s GLU 50 Ca 0.04 -1.79 -0.23 0.00 0.02 0.00 0.00 54.97 53.02 1agb s GLU 50 Cb -0.13 -2.34 0.05 0.00 0.10 0.00 0.00 34.13 31.82 1agb s GLU 50 CO -0.10 -0.59 0.53 -3.38 0.02 0.00 0.00 175.26 171.74 1agb s HIS 51 N -2.67 -0.44 0.71 1.61 -3.43 -1.26 -1.66 115.29 108.16 1agb s HIS 51 Ca 0.46 0.47 -0.12 0.00 -0.80 0.00 0.00 55.06 55.07 1agb s HIS 51 Cb -0.04 0.37 0.02 0.00 -1.43 0.00 0.00 32.58 31.50 1agb s HIS 51 CO 0.28 -0.67 1.08 -1.54 -2.00 0.00 0.00 174.74 171.89 1agb s SER 52 N -2.05 5.02 0.33 7.38 1.04 -0.47 -4.99 113.70 119.95 1agb s SER 52 Ca -0.04 1.76 -0.28 0.00 0.48 0.00 0.00 55.95 57.86 1agb s SER 52 Cb -0.01 -2.52 -0.10 0.00 0.10 0.00 0.00 66.02 63.50 1agb s SER 52 CO -0.03 -1.69 1.20 -1.81 0.98 0.00 0.00 173.24 171.90 1agb s ASP 53 N -3.41 6.91 0.14 7.02 1.01 -1.26 -4.71 116.67 122.37 1agb s ASP 53 Ca 0.61 2.47 -0.35 0.00 0.71 0.00 0.00 52.55 55.99 1agb s ASP 53 Cb -0.16 -2.63 -0.15 0.00 1.01 0.00 0.00 42.92 40.98 1agb s ASP 53 CO 0.52 -0.41 1.46 -0.11 0.21 0.00 0.00 175.17 176.83 1agb n LEU 54 N 0.81 2.48 -3.95 1.23 7.94 -1.26 -4.97 117.00 119.28 1agb n LEU 54 Ca 0.00 1.10 -0.10 0.00 -1.11 0.00 0.00 56.01 55.91 1agb n LEU 54 Cb 0.44 -1.33 -0.02 0.00 0.53 0.00 0.00 43.42 43.03 1agb n LEU 54 CO 0.56 -0.63 0.31 -0.55 -1.11 0.00 0.00 177.39 175.96 1agb s SER 55 N 0.65 0.19 0.06 1.96 0.15 -1.25 -5.07 113.70 110.39 1agb s SER 55 Ca 0.80 -1.10 -0.08 0.00 0.70 0.00 0.00 55.95 56.27 1agb s SER 55 Cb -0.79 0.70 -0.01 0.00 -1.71 0.00 0.00 66.02 64.22 1agb s SER 55 CO 0.43 -1.37 0.15 0.72 1.20 0.00 0.00 173.24 174.37 1agb s PHE 56 N -3.26 0.17 0.91 3.44 -0.12 -1.26 -1.72 117.98 116.13 1agb s PHE 56 Ca 0.21 -0.52 -0.14 0.00 -0.05 0.00 0.00 56.93 56.43 1agb s PHE 56 Cb -0.03 -0.10 0.16 0.00 -0.63 0.00 0.00 43.02 42.43 1agb s PHE 56 CO 0.13 -0.46 1.26 -1.12 -0.05 0.00 0.00 175.22 174.98 1agb s SER 57 N -2.51 3.58 0.48 1.98 0.01 -0.44 -4.92 113.70 111.87 1agb s SER 57 Ca 0.01 0.38 0.20 0.00 1.31 0.00 0.00 55.95 57.84 1agb s SER 57 Cb 0.02 -0.57 1.22 0.00 0.21 0.00 0.00 66.02 66.90 1agb s SER 57 CO -0.08 -2.45 1.99 0.50 0.41 0.00 0.00 173.24 173.61 1agb h LYS 58 N -1.42 0.19 -0.35 12.44 3.64 -2.03 -0.54 116.57 128.51 1agb h LYS 58 Ca -0.44 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.92 1agb h LYS 58 Cb 1.26 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 1agb h LYS 58 CO 0.46 0.12 0.00 -0.40 -2.27 0.00 0.00 179.45 177.36 1agb n ASP 59 N -4.43 1.55 0.00 4.20 5.75 -1.26 -4.92 116.55 117.43 1agb n ASP 59 Ca 0.10 -2.05 0.00 0.00 -0.01 0.00 0.00 54.79 52.83 1agb n ASP 59 Cb 0.49 -0.23 0.00 0.00 -1.03 0.00 0.00 41.12 40.35 1agb n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1agb n TRP 60 N 0.23 0.00 -2.65 2.11 7.02 -0.21 -5.01 117.44 118.93 1agb n TRP 60 Ca 0.09 0.00 -0.41 0.00 -1.02 0.00 0.00 57.50 56.16 1agb n TRP 60 Cb 0.27 -0.12 -0.05 0.00 -2.42 0.00 0.00 31.31 28.99 1agb n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1agb s SER 61 N -3.31 7.46 0.74 -0.99 1.04 -1.26 -4.75 113.70 112.63 1agb s SER 61 Ca 0.00 1.99 -0.11 0.00 0.48 0.00 0.00 55.95 58.31 1agb s SER 61 Cb 0.00 -2.61 0.04 0.00 0.10 0.00 0.00 66.02 63.55 1agb s SER 61 CO 0.00 -0.03 1.09 -0.36 0.98 0.00 0.00 173.24 174.92 1agb s PHE 62 N -0.66 3.09 -0.10 5.02 0.08 -0.49 -1.33 117.98 123.60 1agb s PHE 62 Ca 0.45 1.15 -0.17 0.00 0.12 0.00 0.00 56.93 58.47 1agb s PHE 62 Cb -0.27 -3.06 0.04 0.00 -0.57 0.00 0.00 43.02 39.16 1agb s PHE 62 CO 0.34 -1.43 0.43 1.52 -0.10 0.00 0.00 175.22 175.97 1agb s TYR 63 N -3.23 -0.40 -0.05 0.36 -0.85 -0.70 -1.78 117.35 110.70 1agb s TYR 63 Ca 0.59 0.86 -0.05 0.00 -0.52 0.00 0.00 57.07 57.95 1agb s TYR 63 Cb -0.13 0.17 0.01 0.00 0.38 0.00 0.00 41.96 42.40 1agb s TYR 63 CO 0.53 -0.33 0.14 -0.51 -1.52 0.00 0.00 175.55 173.86 1agb s LEU 64 N -0.48 1.46 -0.23 -3.49 1.43 0.13 -3.86 118.68 113.65 1agb s LEU 64 Ca -0.06 0.26 -0.05 0.00 -1.03 0.00 0.00 54.13 53.25 1agb s LEU 64 Cb -0.03 0.50 -0.02 0.00 0.03 0.00 0.00 46.19 46.66 1agb s LEU 64 CO 0.03 -0.07 0.01 -0.22 0.23 0.00 0.00 176.35 176.34 1agb s LEU 65 N 0.00 3.19 -0.15 1.79 2.96 -1.26 -1.53 118.68 123.69 1agb s LEU 65 Ca -0.01 -0.27 -0.04 0.00 -0.22 0.00 0.00 54.13 53.59 1agb s LEU 65 Cb -0.01 -1.83 -0.03 0.00 0.50 0.00 0.00 46.19 44.82 1agb s LEU 65 CO 0.00 -0.00 -0.02 -0.31 -1.32 0.00 0.00 176.35 174.69 1agb s TYR 66 N 1.41 3.06 0.05 5.38 1.51 0.11 -1.37 117.35 127.50 1agb s TYR 66 Ca 0.05 -0.19 -0.02 0.00 -1.01 0.00 0.00 57.07 55.90 1agb s TYR 66 Cb -0.15 -1.94 -0.03 0.00 -0.11 0.00 0.00 41.96 39.73 1agb s TYR 66 CO 0.01 0.06 -0.00 1.52 -1.11 0.00 0.00 175.55 176.03 1agb s TYR 67 N 0.16 0.44 -0.17 2.71 1.13 -0.66 0.28 117.35 121.23 1agb s TYR 67 Ca -0.01 -0.94 -0.22 0.00 -1.41 0.00 0.00 57.07 54.49 1agb s TYR 67 Cb -0.13 -0.33 0.06 0.00 -1.10 0.00 0.00 41.96 40.46 1agb s TYR 67 CO 0.02 -0.38 0.59 -0.08 -2.51 0.00 0.00 175.55 173.20 1agb s THR 68 N -3.63 0.01 0.29 -3.49 -1.32 -0.61 -2.17 115.64 104.73 1agb s THR 68 Ca 0.04 -0.04 -0.29 0.00 -1.21 0.00 0.00 61.69 60.19 1agb s THR 68 Cb 0.06 -0.85 -0.10 0.00 -1.51 0.00 0.00 72.50 70.10 1agb s THR 68 CO -0.09 -0.02 1.25 -0.70 -2.21 0.00 0.00 174.62 172.85 1agb s GLU 69 N -0.13 4.44 0.27 7.08 2.12 -1.26 -0.27 118.70 130.95 1agb s GLU 69 Ca -0.03 2.08 -0.19 0.00 0.36 0.00 0.00 54.97 57.19 1agb s GLU 69 Cb -0.03 -3.12 0.01 0.00 0.26 0.00 0.00 34.13 31.25 1agb s GLU 69 CO 0.03 -0.09 0.66 -0.59 -0.54 0.00 0.00 175.26 174.73 1agb s PHE 70 N -0.93 -0.05 -0.23 5.30 -0.71 -1.00 -4.84 117.98 115.53 1agb s PHE 70 Ca 0.49 -0.39 -0.03 0.00 -1.04 0.00 0.00 56.93 55.96 1agb s PHE 70 Cb -0.37 0.58 0.07 0.00 -1.21 0.00 0.00 43.02 42.10 1agb s PHE 70 CO 0.47 -1.19 0.07 0.99 -1.34 0.00 0.00 175.22 174.22 1agb s THR 71 N -3.91 0.45 0.76 -4.49 2.01 -1.26 -0.84 115.64 108.35 1agb s THR 71 Ca 0.14 -0.72 -0.15 0.00 0.31 0.00 0.00 61.69 61.27 1agb s THR 71 Cb -0.05 -1.11 0.05 0.00 0.01 0.00 0.00 72.50 71.41 1agb s THR 71 CO 0.08 -0.39 1.22 -2.84 -0.69 0.00 0.00 174.62 172.00 1agb s PRO 72 N 1.87 1.93 0.28 4.92 0.02 -1.26 -4.78 135.00 137.98 1agb s PRO 72 Ca 0.03 1.82 -0.07 0.00 0.02 0.00 0.00 61.00 62.80 1agb s PRO 72 Cb -0.17 -1.80 -0.01 0.00 0.02 0.00 0.00 34.50 32.54 1agb s PRO 72 CO -0.16 -2.01 0.43 0.95 -0.33 0.00 0.00 177.00 175.88 1agb s THR 73 N -1.96 0.00 -0.14 0.99 -4.23 -1.26 -0.67 115.64 108.37 1agb s THR 73 Ca 0.75 -1.56 0.16 0.00 -1.18 0.00 0.00 61.69 59.87 1agb s THR 73 Cb -0.31 -2.42 0.10 0.00 1.34 0.00 0.00 72.50 71.21 1agb s THR 73 CO 0.47 0.00 1.49 -0.08 -0.54 0.00 0.00 174.62 175.97 1agb h GLU 74 N 2.26 0.00 0.15 3.99 4.81 -1.97 -3.35 114.58 120.46 1agb h GLU 74 Ca -0.28 0.00 -0.35 0.00 -0.13 0.00 0.00 59.36 58.60 1agb h GLU 74 Cb 1.25 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.62 1agb h GLU 74 CO 0.39 0.45 -1.83 1.57 -0.73 0.00 0.00 179.01 178.86 1agb h LYS 75 N 0.00 0.31 -6.78 1.92 2.10 -2.02 -3.48 116.57 108.62 1agb h LYS 75 Ca -0.00 -0.53 -0.56 0.00 -2.00 0.00 0.00 60.65 57.56 1agb h LYS 75 Cb 1.30 0.20 0.10 0.00 -0.90 0.00 0.00 32.23 32.92 1agb h LYS 75 CO 0.06 1.25 0.67 -0.25 -2.00 0.00 0.00 179.45 179.17 1agb n ASP 76 N -3.60 3.23 -4.33 7.07 8.00 -1.26 -5.02 116.55 120.64 1agb n ASP 76 Ca -0.29 1.19 -0.34 0.00 0.71 0.00 0.00 54.79 56.06 1agb n ASP 76 Cb 1.03 -1.53 -0.14 0.00 -0.02 0.00 0.00 41.12 40.46 1agb n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1agb s GLU 77 N -1.41 3.38 0.15 -1.24 0.41 -1.26 -4.83 118.70 113.90 1agb s GLU 77 Ca 0.59 -0.65 0.09 0.00 -0.41 0.00 0.00 54.97 54.59 1agb s GLU 77 Cb -0.55 -2.85 -0.04 0.00 -1.78 0.00 0.00 34.13 28.91 1agb s GLU 77 CO 0.58 -0.03 -0.12 0.71 -0.49 0.00 0.00 175.26 175.90 1agb s TYR 78 N 1.01 2.61 0.24 1.61 2.02 -1.26 -0.48 117.35 123.11 1agb s TYR 78 Ca -0.00 -0.23 -0.22 0.00 -0.37 0.00 0.00 57.07 56.25 1agb s TYR 78 Cb -0.15 -1.32 0.03 0.00 -0.40 0.00 0.00 41.96 40.12 1agb s TYR 78 CO -0.01 0.46 0.72 0.00 -1.57 0.00 0.00 175.55 175.15 1agb s ALA 79 N -1.46 -1.34 -0.05 3.71 0.00 -0.63 -0.86 121.76 121.12 1agb s ALA 79 Ca 0.22 -0.10 0.05 0.00 0.00 0.00 0.00 51.96 52.13 1agb s ALA 79 Cb -0.10 0.83 -0.00 0.00 0.00 0.00 0.00 23.12 23.85 1agb s ALA 79 CO 0.13 -0.98 -0.20 0.00 0.00 0.00 0.00 175.76 174.71 1agb s ARG 81 N 0.05 3.02 -0.03 0.00 3.52 0.43 -1.07 118.95 124.87 1agb s ARG 81 Ca -0.06 -0.84 0.06 0.00 -0.13 0.00 0.00 55.73 54.76 1agb s ARG 81 Cb -0.13 -2.51 -0.01 0.00 -1.56 0.00 0.00 34.95 30.74 1agb s ARG 81 CO 0.03 -0.11 -0.20 0.08 -0.81 0.00 0.00 175.30 174.29 1agb s VAL 82 N 1.05 1.63 -0.03 7.11 1.01 0.67 -1.14 120.40 130.70 1agb s VAL 82 Ca -0.01 -0.86 0.04 0.00 0.00 0.00 0.00 61.98 61.15 1agb s VAL 82 Cb -0.14 -1.37 -0.00 0.00 0.00 0.00 0.00 36.38 34.86 1agb s VAL 82 CO -0.07 0.46 -0.16 0.21 0.00 0.00 0.00 175.10 175.54 1agb s ASN 83 N -0.27 1.94 0.08 3.32 3.04 0.34 -0.67 114.94 122.73 1agb s ASN 83 Ca 0.02 -0.31 -0.15 0.00 0.04 0.00 0.00 52.86 52.47 1agb s ASN 83 Cb -0.10 -0.46 0.02 0.00 -1.54 0.00 0.00 41.25 39.18 1agb s ASN 83 CO 0.01 0.15 0.34 -2.28 -3.04 0.00 0.00 177.10 172.28 1agb s HIS 84 N -0.04 -0.13 0.58 0.43 5.65 -1.26 -0.48 115.29 120.03 1agb s HIS 84 Ca -0.01 -0.09 0.29 0.00 0.25 0.00 0.00 55.06 55.50 1agb s HIS 84 Cb -0.10 0.15 1.49 0.00 -1.18 0.00 0.00 32.58 32.94 1agb s HIS 84 CO 0.01 -0.59 1.93 -0.24 -0.65 0.00 0.00 174.74 175.20 1agb h VAL 85 N 2.84 0.43 0.00 0.89 3.04 -1.95 0.10 116.25 121.60 1agb h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.36 1agb h VAL 85 Cb 1.22 0.65 0.00 0.00 -2.01 0.00 0.00 31.29 31.15 1agb h VAL 85 CO 0.47 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.38 1agb n THR 86 N -3.84 0.49 -3.96 3.17 -2.24 -1.26 -4.77 114.28 101.86 1agb n THR 86 Ca 0.09 -0.02 -0.35 0.00 -2.27 0.00 0.00 64.05 61.50 1agb n THR 86 Cb 0.65 -0.71 -0.10 0.00 -2.10 0.00 0.00 70.33 68.07 1agb n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1agb s LEU 87 N -3.74 3.75 0.12 3.22 1.43 0.36 -5.01 118.68 118.81 1agb s LEU 87 Ca 0.10 0.02 -0.12 0.00 -1.03 0.00 0.00 54.13 53.10 1agb s LEU 87 Cb 0.14 -1.96 -0.08 0.00 0.03 0.00 0.00 46.19 44.32 1agb s LEU 87 CO 0.49 0.13 1.43 0.77 0.23 0.00 0.00 176.35 179.40 1agb h SER 88 N 7.03 0.94 -4.40 2.29 4.64 -1.86 -3.44 113.55 118.75 1agb h SER 88 Ca -0.37 -0.50 -0.41 0.00 -0.47 0.00 0.00 61.79 60.04 1agb h SER 88 Cb 1.17 -0.27 -0.23 0.00 -0.31 0.00 0.00 62.40 62.76 1agb h SER 88 CO 0.67 1.26 -0.78 -1.10 -0.87 0.00 0.00 176.83 176.01 1agb s GLN 89 N -4.25 0.83 0.29 4.77 -0.21 -1.26 -5.11 119.66 114.72 1agb s GLN 89 Ca -0.11 -0.80 -0.29 0.00 0.02 0.00 0.00 55.36 54.18 1agb s GLN 89 Cb 0.10 -0.81 -0.14 0.00 1.00 0.00 0.00 33.01 33.16 1agb s GLN 89 CO 0.88 0.19 1.13 -2.30 -2.12 0.00 0.00 175.29 173.07 1agb n PRO 90 N 1.69 1.63 -3.63 2.91 -0.02 -1.26 -4.93 135.00 131.39 1agb n PRO 90 Ca -0.19 0.57 -0.37 0.00 -2.02 0.00 0.00 63.50 61.49 1agb n PRO 90 Cb 0.55 -2.03 -0.07 0.00 -0.02 0.00 0.00 33.50 31.93 1agb n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1agb s LYS 91 N -1.50 3.96 -0.20 -0.52 2.20 0.16 -4.88 119.74 118.95 1agb s LYS 91 Ca 0.59 0.09 -0.02 0.00 -0.36 0.00 0.00 55.97 56.28 1agb s LYS 91 Cb -0.67 -3.31 0.00 0.00 -1.51 0.00 0.00 37.83 32.34 1agb s LYS 91 CO 0.59 0.49 -0.11 0.42 -0.36 0.00 0.00 175.35 176.39 1agb s ILE 92 N -0.31 2.87 -0.21 5.43 1.01 -1.26 -0.24 121.20 128.50 1agb s ILE 92 Ca 0.17 -0.67 -0.01 0.00 0.00 0.00 0.00 60.65 60.14 1agb s ILE 92 Cb -0.13 -2.27 0.01 0.00 0.01 0.00 0.00 42.46 40.08 1agb s ILE 92 CO 0.06 0.47 -0.12 -0.69 0.00 0.00 0.00 174.94 174.66 1agb s VAL 93 N 1.31 2.68 0.17 2.92 1.01 -0.23 -4.98 120.40 123.27 1agb s VAL 93 Ca 0.04 -0.80 -0.30 0.00 0.00 0.00 0.00 61.98 60.92 1agb s VAL 93 Cb -0.14 -2.21 -0.07 0.00 0.00 0.00 0.00 36.38 33.95 1agb s VAL 93 CO -0.06 0.43 1.03 -0.54 0.00 0.00 0.00 175.10 175.96 1agb s LYS 94 N 1.36 4.67 0.08 2.72 1.02 -1.26 -1.18 119.74 127.16 1agb s LYS 94 Ca 0.04 1.59 -0.31 0.00 0.02 0.00 0.00 55.97 57.32 1agb s LYS 94 Cb -0.14 -3.31 -0.09 0.00 -0.52 0.00 0.00 37.83 33.77 1agb s LYS 94 CO -0.08 0.19 1.70 -0.46 -0.92 0.00 0.00 175.35 175.79 1agb s TRP 95 N -0.32 2.32 -0.25 3.18 -0.00 -0.04 -4.92 118.94 118.90 1agb s TRP 95 Ca 0.47 0.22 -0.04 0.00 -0.00 0.00 0.00 56.10 56.74 1agb s TRP 95 Cb -0.27 -4.02 0.01 0.00 -0.00 0.00 0.00 33.47 29.19 1agb s TRP 95 CO 0.33 -4.15 -0.01 0.34 -0.00 0.00 0.00 176.95 173.46 1agb s ASP 96 N 2.54 4.57 0.59 5.86 -1.08 -1.26 -4.83 116.67 123.07 1agb s ASP 96 Ca 0.76 -0.62 0.29 0.00 -0.52 0.00 0.00 52.55 52.46 1agb s ASP 96 Cb -0.41 -1.76 1.59 0.00 -1.46 0.00 0.00 42.92 40.87 1agb s ASP 96 CO 0.33 -0.10 2.01 -0.09 0.52 0.00 0.00 175.17 177.85 1agb h ARG 97 N 8.12 0.00 -0.80 4.34 2.43 -1.93 -2.54 114.38 124.00 1agb h ARG 97 Ca -0.36 0.00 -0.49 0.00 -0.81 0.00 0.00 59.98 58.33 1agb h ARG 97 Cb 1.14 0.00 -0.27 0.00 -0.42 0.00 0.00 29.97 30.42 1agb h ARG 97 CO 0.59 0.00 0.35 -0.25 -1.51 0.00 0.00 179.97 179.16 1agb n ASP 98 N -3.73 4.75 0.00 -3.80 8.00 -1.26 -4.84 116.55 115.67 1agb n ASP 98 Ca 0.04 -3.73 0.00 0.00 0.71 0.00 0.00 54.79 51.81 1agb n ASP 98 Cb 0.46 -0.77 0.00 0.00 -0.02 0.00 0.00 41.12 40.79 1agb n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04