#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fol s ILE 1 N 0.00 5.31 0.08 1.12 1.01 -1.26 -5.09 121.20 122.37 3fol s ILE 1 Ca 0.00 0.50 0.01 0.00 0.00 0.00 0.00 60.65 61.15 3fol s ILE 1 Cb 0.00 -3.59 -0.04 0.00 0.01 0.00 0.00 42.46 38.84 3fol s ILE 1 CO 0.00 0.46 0.23 -1.10 0.00 0.00 0.00 174.94 174.52 3fol s GLN 2 N 0.01 3.43 -0.09 2.79 -0.21 -1.26 -4.78 119.66 119.55 3fol s GLN 2 Ca 0.16 -0.48 0.03 0.00 0.02 0.00 0.00 55.36 55.09 3fol s GLN 2 Cb -0.13 -3.01 0.01 0.00 1.00 0.00 0.00 33.01 30.87 3fol s GLN 2 CO 0.05 0.59 -0.20 0.15 -2.12 0.00 0.00 175.29 173.75 3fol s LYS 3 N -2.69 2.58 0.05 2.91 1.02 -0.23 -4.94 119.74 118.46 3fol s LYS 3 Ca 0.35 -0.72 -0.30 0.00 0.02 0.00 0.00 55.97 55.32 3fol s LYS 3 Cb -0.12 -2.00 -0.05 0.00 -0.52 0.00 0.00 37.83 35.13 3fol s LYS 3 CO 0.28 0.11 1.07 0.99 -0.92 0.00 0.00 175.35 176.88 3fol s THR 4 N 0.49 4.42 0.56 2.17 2.01 -1.26 -1.99 115.64 122.04 3fol s THR 4 Ca -0.17 1.80 -0.21 0.00 0.31 0.00 0.00 61.69 63.43 3fol s THR 4 Cb -0.17 -4.15 -0.04 0.00 0.01 0.00 0.00 72.50 68.14 3fol s THR 4 CO 0.06 0.17 1.29 -2.16 -0.69 0.00 0.00 174.62 173.30 3fol s PRO 5 N 0.76 3.11 -0.11 4.92 0.04 -1.26 -4.56 135.00 137.89 3fol s PRO 5 Ca 0.53 2.05 0.00 0.00 0.04 0.00 0.00 61.00 63.63 3fol s PRO 5 Cb -0.25 -2.15 -0.02 0.00 0.04 0.00 0.00 34.50 32.12 3fol s PRO 5 CO 0.29 -1.16 -0.10 -0.65 0.04 0.00 0.00 177.00 175.42 3fol s GLN 6 N -3.03 3.18 -0.11 4.56 -1.52 -0.08 -4.95 119.66 117.70 3fol s GLN 6 Ca 0.73 -0.63 0.02 0.00 -1.95 0.00 0.00 55.36 53.53 3fol s GLN 6 Cb -0.36 -2.63 0.02 0.00 -0.22 0.00 0.00 33.01 29.81 3fol s GLN 6 CO 0.41 0.37 -0.14 0.42 -0.25 0.00 0.00 175.29 176.10 3fol s ILE 7 N -0.04 1.43 -0.13 1.08 1.01 -1.26 -1.58 121.20 121.71 3fol s ILE 7 Ca -0.02 -0.60 0.02 0.00 0.00 0.00 0.00 60.65 60.05 3fol s ILE 7 Cb -0.14 -1.32 0.01 0.00 0.01 0.00 0.00 42.46 41.03 3fol s ILE 7 CO 0.03 0.43 -0.18 -1.10 0.00 0.00 0.00 174.94 174.13 3fol s GLN 8 N 1.03 2.54 -0.14 2.79 -0.21 -0.29 -4.99 119.66 120.39 3fol s GLN 8 Ca -0.06 -0.68 -0.03 0.00 0.02 0.00 0.00 55.36 54.61 3fol s GLN 8 Cb -0.15 -2.13 -0.03 0.00 1.00 0.00 0.00 33.01 31.70 3fol s GLN 8 CO -0.02 -0.07 -0.03 0.08 -2.12 0.00 0.00 175.29 173.13 3fol s VAL 9 N 0.99 4.00 -0.12 1.09 1.01 -1.26 -0.74 120.40 125.37 3fol s VAL 9 Ca -0.05 -0.33 -0.32 0.00 0.00 0.00 0.00 61.98 61.27 3fol s VAL 9 Cb -0.15 -2.73 0.13 0.00 0.00 0.00 0.00 36.38 33.62 3fol s VAL 9 CO -0.03 0.52 1.08 -0.72 0.00 0.00 0.00 175.10 175.94 3fol s TYR 10 N 0.08 -0.22 0.21 5.22 1.13 -0.71 -4.70 117.35 118.35 3fol s TYR 10 Ca 0.00 0.16 0.06 0.00 -1.41 0.00 0.00 57.07 55.88 3fol s TYR 10 Cb -0.13 0.52 -0.04 0.00 -1.10 0.00 0.00 41.96 41.21 3fol s TYR 10 CO 0.03 -0.34 0.16 -1.54 -2.51 0.00 0.00 175.55 171.35 3fol s SER 11 N -2.21 5.48 0.43 -0.18 1.04 -1.26 -0.83 113.70 116.18 3fol s SER 11 Ca 0.07 -0.20 0.22 0.00 0.48 0.00 0.00 55.95 56.52 3fol s SER 11 Cb -0.01 -1.40 0.96 0.00 0.10 0.00 0.00 66.02 65.67 3fol s SER 11 CO -0.06 0.02 1.86 -0.09 0.98 0.00 0.00 173.24 175.95 3fol h ARG 12 N 1.99 0.00 -4.85 4.02 2.43 -1.61 -3.44 114.38 112.92 3fol h ARG 12 Ca -0.48 0.00 -0.29 0.00 -0.81 0.00 0.00 59.98 58.40 3fol h ARG 12 Cb 1.22 0.00 -0.17 0.00 -0.42 0.00 0.00 29.97 30.60 3fol h ARG 12 CO 0.62 0.26 -0.72 -1.01 -1.51 0.00 0.00 179.97 177.61 3fol s HIS 13 N -3.85 1.00 -0.07 2.20 3.76 -1.26 -5.03 115.29 112.05 3fol s HIS 13 Ca -0.01 -0.74 -0.30 0.00 -0.15 0.00 0.00 55.06 53.87 3fol s HIS 13 Cb 0.12 -0.55 -0.05 0.00 1.11 0.00 0.00 32.58 33.20 3fol s HIS 13 CO 0.65 -0.04 1.62 -2.14 -0.85 0.00 0.00 174.74 173.98 3fol s PRO 14 N -3.14 4.17 0.22 8.40 0.02 -1.26 -4.86 135.00 138.55 3fol s PRO 14 Ca 0.08 2.12 -0.32 0.00 0.02 0.00 0.00 61.00 62.90 3fol s PRO 14 Cb -0.00 -3.97 -0.13 0.00 0.02 0.00 0.00 34.50 30.42 3fol s PRO 14 CO -0.01 -0.85 1.47 -0.35 -0.33 0.00 0.00 177.00 176.93 3fol n PRO 15 N 7.10 2.09 -3.68 5.54 -0.04 -1.26 -5.01 135.00 139.74 3fol n PRO 15 Ca 0.17 0.75 -0.23 0.00 -0.04 0.00 0.00 63.50 64.15 3fol n PRO 15 Cb 0.43 -2.45 -0.18 0.00 -0.04 0.00 0.00 33.50 31.27 3fol n PRO 15 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3fol s GLU 16 N -0.01 0.15 0.16 0.54 2.02 -1.26 -5.11 118.70 115.19 3fol s GLU 16 Ca 0.71 0.15 -0.32 0.00 0.02 0.00 0.00 54.97 55.53 3fol s GLU 16 Cb -0.65 -1.06 -0.17 0.00 0.10 0.00 0.00 34.13 32.35 3fol s GLU 16 CO 0.46 -0.43 0.81 0.09 0.02 0.00 0.00 175.26 176.20 3fol n ASN 17 N 5.24 -0.26 -0.00 -0.19 3.02 -1.26 -1.04 115.26 120.76 3fol n ASN 17 Ca -0.05 1.14 -0.00 0.00 -0.03 0.00 0.00 54.58 55.64 3fol n ASN 17 Cb 0.50 -1.02 -0.00 0.00 -0.61 0.00 0.00 39.78 38.64 3fol n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3fol n GLY 18 N 1.81 0.48 3.16 7.41 0.00 0.11 -4.96 105.19 113.20 3fol n GLY 18 Ca 0.17 -0.06 -0.36 0.00 0.00 0.00 0.00 46.02 45.77 3fol n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3fol s LYS 19 N -0.19 2.24 0.27 1.61 2.47 -0.21 -4.96 119.74 120.97 3fol s LYS 19 Ca 0.00 -1.55 -0.15 0.00 -1.56 0.00 0.00 55.97 52.71 3fol s LYS 19 Cb 0.00 -3.45 -0.11 0.00 -1.46 0.00 0.00 37.83 32.81 3fol s LYS 19 CO 0.00 -0.88 0.07 -0.35 0.16 0.00 0.00 175.35 174.36 3fol n PRO 20 N 4.64 0.00 0.00 4.03 -0.04 -1.26 -4.50 135.00 137.87 3fol n PRO 20 Ca -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.39 3fol n PRO 20 Cb 0.42 -0.70 0.00 0.00 -0.04 0.00 0.00 33.50 33.19 3fol n PRO 20 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 3fol n ASN 21 N 1.61 0.00 -4.16 3.54 2.85 -0.74 -4.99 115.26 113.38 3fol n ASN 21 Ca 0.08 0.00 -0.24 0.00 -0.11 0.00 0.00 54.58 54.32 3fol n ASN 21 Cb 0.27 0.00 -0.15 0.00 1.24 0.00 0.00 39.78 41.14 3fol n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3fol s ILE 22 N -2.00 1.31 -0.18 -1.44 1.01 -1.26 -1.23 121.20 117.41 3fol s ILE 22 Ca 0.00 -0.81 -0.03 0.00 0.00 0.00 0.00 60.65 59.81 3fol s ILE 22 Cb 0.00 -1.11 -0.02 0.00 0.01 0.00 0.00 42.46 41.34 3fol s ILE 22 CO 0.00 0.29 -0.06 -0.22 0.00 0.00 0.00 174.94 174.95 3fol s LEU 23 N -0.60 2.97 -0.01 2.97 2.96 0.28 -1.35 118.68 125.89 3fol s LEU 23 Ca 0.06 -0.29 0.02 0.00 -0.22 0.00 0.00 54.13 53.70 3fol s LEU 23 Cb -0.07 -1.72 -0.03 0.00 0.50 0.00 0.00 46.19 44.87 3fol s LEU 23 CO -0.00 0.09 -0.06 0.20 -1.32 0.00 0.00 176.35 175.26 3fol s ASN 24 N 0.83 4.68 -0.24 3.68 0.01 -0.01 -1.25 114.94 122.64 3fol s ASN 24 Ca -0.02 -0.10 0.01 0.00 -0.71 0.00 0.00 52.86 52.03 3fol s ASN 24 Cb -0.15 -1.12 0.07 0.00 0.41 0.00 0.00 41.25 40.46 3fol s ASN 24 CO 0.01 0.30 -0.03 0.00 -1.51 0.00 0.00 177.10 175.87 3fol s TYR 26 N 1.42 3.25 -0.10 0.00 5.04 0.08 -0.10 117.35 126.94 3fol s TYR 26 Ca -0.03 0.07 0.02 0.00 -2.44 0.00 0.00 57.07 54.69 3fol s TYR 26 Cb -0.19 -2.23 0.01 0.00 0.35 0.00 0.00 41.96 39.91 3fol s TYR 26 CO -0.08 -0.00 -0.16 0.08 -1.34 0.00 0.00 175.55 174.05 3fol s VAL 27 N 1.05 1.52 0.20 3.14 1.01 0.08 -1.14 120.40 126.27 3fol s VAL 27 Ca 0.06 -0.68 -0.04 0.00 0.00 0.00 0.00 61.98 61.32 3fol s VAL 27 Cb -0.14 -1.37 -0.03 0.00 0.00 0.00 0.00 36.38 34.84 3fol s VAL 27 CO 0.04 0.44 0.20 0.42 0.00 0.00 0.00 175.10 176.20 3fol s THR 28 N 0.77 0.02 -0.75 3.92 -4.23 -0.61 -0.45 115.64 114.30 3fol s THR 28 Ca -0.11 -1.84 -0.00 0.00 -1.18 0.00 0.00 61.69 58.56 3fol s THR 28 Cb -0.16 -2.35 0.00 0.00 1.34 0.00 0.00 72.50 71.33 3fol s THR 28 CO 0.02 -0.07 0.03 0.00 -0.54 0.00 0.00 174.62 174.06 3fol n GLN 29 N -0.27 -0.88 -4.20 3.99 1.13 -0.27 -0.90 117.38 115.98 3fol n GLN 29 Ca -0.00 0.43 -0.24 0.00 -1.94 0.00 0.00 57.00 55.25 3fol n GLN 29 Cb 0.65 -4.40 -0.07 0.00 0.11 0.00 0.00 30.24 26.53 3fol n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3fol s PHE 30 N -2.49 2.66 -0.26 1.08 -0.71 -1.15 -4.19 117.98 112.91 3fol s PHE 30 Ca 0.02 -0.37 -0.26 0.00 -1.04 0.00 0.00 56.93 55.28 3fol s PHE 30 Cb -0.01 -1.52 0.10 0.00 -1.21 0.00 0.00 43.02 40.38 3fol s PHE 30 CO 0.02 0.43 0.88 -1.58 -1.34 0.00 0.00 175.22 173.62 3fol s HIS 31 N -2.44 -0.62 1.11 3.49 2.46 -0.84 -1.24 115.29 117.22 3fol s HIS 31 Ca 0.36 1.47 -0.18 0.00 0.47 0.00 0.00 55.06 57.17 3fol s HIS 31 Cb -0.02 0.33 0.26 0.00 -0.13 0.00 0.00 32.58 33.01 3fol s HIS 31 CO 0.21 -0.32 1.23 -1.25 -2.47 0.00 0.00 174.74 172.14 3fol s PRO 32 N 0.15 -0.51 0.19 2.88 0.04 -1.26 -1.06 135.00 135.43 3fol s PRO 32 Ca 0.01 -0.33 0.10 0.00 0.04 0.00 0.00 61.00 60.82 3fol s PRO 32 Cb -0.05 -1.70 -0.06 0.00 0.04 0.00 0.00 34.50 32.74 3fol s PRO 32 CO -0.02 -3.19 1.37 -1.35 0.04 0.00 0.00 177.00 173.85 3fol h PRO 33 N -2.20 0.00 -6.52 0.56 0.11 -2.00 -3.45 132.00 118.50 3fol h PRO 33 Ca -0.44 0.00 -0.60 0.00 0.11 0.00 0.00 66.00 65.08 3fol h PRO 33 Cb 1.25 0.00 0.08 0.00 0.11 0.00 0.00 31.00 32.44 3fol h PRO 33 CO 0.32 0.79 0.58 1.58 -0.21 0.00 0.00 178.00 181.06 3fol n HIS 34 N -3.34 2.00 -3.48 0.65 -0.00 -1.26 -4.96 115.22 104.83 3fol n HIS 34 Ca 0.01 0.46 -0.13 0.00 0.46 0.00 0.00 57.72 58.52 3fol n HIS 34 Cb 0.84 -2.44 -0.03 0.00 -0.12 0.00 0.00 29.99 28.24 3fol n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 3fol s ILE 35 N 0.10 0.00 -0.11 3.57 2.07 -1.26 -4.72 121.20 120.85 3fol s ILE 35 Ca 0.71 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.98 3fol s ILE 35 Cb -0.70 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 40.90 3fol s ILE 35 CO 0.48 0.00 -0.16 -0.70 -1.91 0.00 0.00 174.94 172.65 3fol s GLU 36 N -2.66 2.32 -0.03 3.50 2.12 -0.48 -4.98 118.70 118.49 3fol s GLU 36 Ca -0.02 -0.61 0.04 0.00 0.36 0.00 0.00 54.97 54.75 3fol s GLU 36 Cb -0.01 -1.93 -0.00 0.00 0.26 0.00 0.00 34.13 32.45 3fol s GLU 36 CO -0.04 -0.02 -0.16 0.42 -0.54 0.00 0.00 175.26 174.92 3fol s ILE 37 N 0.86 1.30 0.03 -3.70 1.01 -1.26 -1.31 121.20 118.13 3fol s ILE 37 Ca -0.09 -0.66 -0.06 0.00 0.00 0.00 0.00 60.65 59.85 3fol s ILE 37 Cb -0.15 -1.11 -0.01 0.00 0.01 0.00 0.00 42.46 41.20 3fol s ILE 37 CO 0.00 0.38 0.11 -1.10 0.00 0.00 0.00 174.94 174.33 3fol s GLN 38 N -0.03 0.54 -0.06 2.79 -0.21 -0.22 -4.98 119.66 117.50 3fol s GLN 38 Ca -0.01 -0.62 0.04 0.00 0.02 0.00 0.00 55.36 54.78 3fol s GLN 38 Cb -0.10 0.22 -0.02 0.00 1.00 0.00 0.00 33.01 34.11 3fol s GLN 38 CO 0.01 -0.13 -0.16 -1.64 -2.12 0.00 0.00 175.29 171.25 3fol s MET 39 N -2.13 2.55 0.21 2.91 -1.94 -1.26 0.17 119.30 119.82 3fol s MET 39 Ca -0.09 -0.74 0.09 0.00 -1.71 0.00 0.00 55.69 53.24 3fol s MET 39 Cb -0.04 -2.35 -0.05 0.00 2.01 0.00 0.00 34.83 34.40 3fol s MET 39 CO -0.02 0.56 -0.16 -0.51 -0.01 0.00 0.00 175.02 174.87 3fol s LEU 40 N -0.56 2.55 -0.32 -0.03 1.43 -0.36 -0.62 118.68 120.77 3fol s LEU 40 Ca 0.08 -1.01 0.02 0.00 -1.03 0.00 0.00 54.13 52.19 3fol s LEU 40 Cb -0.11 -0.76 0.15 0.00 0.03 0.00 0.00 46.19 45.49 3fol s LEU 40 CO 0.01 -0.12 0.36 -0.75 0.23 0.00 0.00 176.35 176.08 3fol s LYS 41 N -3.54 0.45 -0.91 1.70 2.20 -1.01 -1.61 119.74 117.03 3fol s LYS 41 Ca 0.23 -0.28 -0.04 0.00 -0.36 0.00 0.00 55.97 55.52 3fol s LYS 41 Cb -0.02 -0.56 0.00 0.00 -1.51 0.00 0.00 37.83 35.75 3fol s LYS 41 CO 0.08 -1.08 0.51 0.09 -0.36 0.00 0.00 175.35 174.59 3fol n ASN 42 N 4.99 -4.49 -2.54 1.43 3.02 -0.51 -3.79 115.26 113.37 3fol n ASN 42 Ca 0.03 -0.24 -0.12 0.00 -0.03 0.00 0.00 54.58 54.22 3fol n ASN 42 Cb 0.47 -3.25 0.06 0.00 -0.61 0.00 0.00 39.78 36.45 3fol n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3fol n GLY 43 N -1.30 -0.06 3.32 7.41 0.00 -1.26 -5.04 105.19 108.26 3fol n GLY 43 Ca -0.04 -0.10 -0.08 0.00 0.00 0.00 0.00 46.02 45.80 3fol n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3fol s LYS 44 N -5.09 0.38 0.00 1.61 2.20 -1.25 -5.12 119.74 112.47 3fol s LYS 44 Ca 0.09 1.02 -0.38 0.00 -0.36 0.00 0.00 55.97 56.33 3fol s LYS 44 Cb -0.04 0.27 -0.17 0.00 -1.51 0.00 0.00 37.83 36.38 3fol s LYS 44 CO 0.47 -0.22 1.37 1.63 -0.36 0.00 0.00 175.35 178.24 3fol n LYS 45 N 5.03 0.93 -2.50 4.03 4.01 -1.26 -2.40 118.16 126.01 3fol n LYS 45 Ca -0.13 0.34 -0.43 0.00 -0.51 0.00 0.00 58.31 57.57 3fol n LYS 45 Cb 0.51 -1.96 -0.02 0.00 -0.51 0.00 0.00 35.03 33.05 3fol n LYS 45 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 3fol s ILE 46 N 0.94 4.40 0.12 -0.18 1.01 0.20 -4.89 121.20 122.80 3fol s ILE 46 Ca 0.88 1.69 -0.20 0.00 0.00 0.00 0.00 60.65 63.03 3fol s ILE 46 Cb -1.04 -4.09 -0.07 0.00 0.01 0.00 0.00 42.46 37.26 3fol s ILE 46 CO 0.52 -0.12 1.77 1.55 0.00 0.00 0.00 174.94 178.66 3fol h PRO 47 N 7.85 0.20 -0.98 2.79 0.13 -1.90 -3.23 132.00 136.86 3fol h PRO 47 Ca -0.26 -0.01 -0.17 0.00 -0.87 0.00 0.00 66.00 64.68 3fol h PRO 47 Cb 1.10 -0.05 -0.10 0.00 0.13 0.00 0.00 31.00 32.08 3fol h PRO 47 CO 0.95 0.13 0.22 1.17 -0.23 0.00 0.00 178.00 180.25 3fol n LYS 48 N -4.99 1.61 -2.26 0.86 4.81 -1.26 -4.97 118.16 111.95 3fol n LYS 48 Ca -0.03 -1.16 -0.42 0.00 -0.87 0.00 0.00 58.31 55.82 3fol n LYS 48 Cb 0.04 -1.50 -0.03 0.00 0.02 0.00 0.00 35.03 33.57 3fol n LYS 48 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 3fol s VAL 49 N -1.32 3.94 0.04 3.15 -7.23 -1.22 -4.89 120.40 112.87 3fol s VAL 49 Ca 0.22 1.21 -0.28 0.00 -1.81 0.00 0.00 61.98 61.31 3fol s VAL 49 Cb 0.18 -3.78 -0.04 0.00 0.56 0.00 0.00 36.38 33.30 3fol s VAL 49 CO 0.04 -0.07 0.91 -1.61 -0.31 0.00 0.00 175.10 174.07 3fol s GLU 50 N 3.19 4.59 -0.02 4.82 0.41 0.13 -4.93 118.70 126.89 3fol s GLU 50 Ca 0.62 1.31 0.03 0.00 -0.41 0.00 0.00 54.97 56.52 3fol s GLU 50 Cb -0.28 -3.41 0.00 0.00 -1.78 0.00 0.00 34.13 28.66 3fol s GLU 50 CO 0.22 0.11 -0.10 1.41 -0.49 0.00 0.00 175.26 176.41 3fol s MET 51 N 0.45 1.03 0.82 1.61 1.75 -1.26 -1.48 119.30 122.22 3fol s MET 51 Ca 0.46 -0.35 -0.12 0.00 -1.25 0.00 0.00 55.69 54.44 3fol s MET 51 Cb -0.21 -0.96 0.08 0.00 2.84 0.00 0.00 34.83 36.58 3fol s MET 51 CO 0.27 0.15 1.10 -1.54 -0.65 0.00 0.00 175.02 174.35 3fol s SER 52 N 0.09 4.27 0.28 1.11 1.04 -0.92 -5.03 113.70 114.54 3fol s SER 52 Ca -0.02 1.32 -0.05 0.00 0.48 0.00 0.00 55.95 57.68 3fol s SER 52 Cb -0.08 -2.04 -0.05 0.00 0.10 0.00 0.00 66.02 63.95 3fol s SER 52 CO 0.00 -2.11 0.55 -1.81 0.98 0.00 0.00 173.24 170.86 3fol s ASP 53 N -3.83 6.46 -0.11 7.02 1.01 -1.26 -4.80 116.67 121.15 3fol s ASP 53 Ca 0.61 0.73 -0.32 0.00 0.71 0.00 0.00 52.55 54.28 3fol s ASP 53 Cb -0.15 -2.15 -0.15 0.00 1.01 0.00 0.00 42.92 41.47 3fol s ASP 53 CO 0.55 -0.18 0.95 0.80 0.21 0.00 0.00 175.17 177.49 3fol n MET 54 N -0.85 0.00 -3.69 8.23 1.56 -1.26 -4.92 117.12 116.18 3fol n MET 54 Ca -0.01 0.00 -0.10 0.00 -0.27 0.00 0.00 57.70 57.31 3fol n MET 54 Cb 0.54 -1.16 -0.04 0.00 2.15 0.00 0.00 33.22 34.71 3fol n MET 54 CO 0.00 0.00 0.00 -1.12 -0.73 0.00 0.00 175.97 174.12 3fol s SER 55 N 0.69 -0.23 0.19 6.12 0.01 -1.25 -5.07 113.70 114.16 3fol s SER 55 Ca 0.73 -0.42 -0.08 0.00 1.31 0.00 0.00 55.95 57.50 3fol s SER 55 Cb -1.03 0.52 -0.02 0.00 0.21 0.00 0.00 66.02 65.70 3fol s SER 55 CO 0.50 -0.94 0.28 0.72 0.41 0.00 0.00 173.24 174.21 3fol s PHE 56 N -3.84 0.56 0.54 2.43 -0.12 -1.26 -1.37 117.98 114.92 3fol s PHE 56 Ca 0.06 -0.90 0.09 0.00 -0.05 0.00 0.00 56.93 56.13 3fol s PHE 56 Cb 0.01 -0.13 0.06 0.00 -0.63 0.00 0.00 43.02 42.33 3fol s PHE 56 CO -0.07 -0.75 0.68 -1.12 -0.05 0.00 0.00 175.22 173.90 3fol s SER 57 N -3.02 5.11 0.26 1.98 0.01 0.17 -4.92 113.70 113.29 3fol s SER 57 Ca 0.23 -0.84 0.19 0.00 1.31 0.00 0.00 55.95 56.83 3fol s SER 57 Cb 0.03 0.13 0.97 0.00 0.21 0.00 0.00 66.02 67.36 3fol s SER 57 CO 0.04 -1.18 1.57 1.17 0.41 0.00 0.00 173.24 175.25 3fol n LYS 58 N -2.07 0.13 -0.24 12.44 4.81 -1.26 0.35 118.16 132.30 3fol n LYS 58 Ca 0.11 0.58 0.11 0.00 -0.87 0.00 0.00 58.31 58.24 3fol n LYS 58 Cb 0.62 -1.87 0.24 0.00 0.02 0.00 0.00 35.03 34.04 3fol n LYS 58 CO 0.00 0.00 0.00 -0.40 1.17 0.00 0.00 177.40 178.17 3fol n ASP 59 N -2.13 3.56 0.00 3.14 5.68 -1.26 -4.94 116.55 120.60 3fol n ASP 59 Ca -0.01 -1.98 0.00 0.00 -0.50 0.00 0.00 54.79 52.30 3fol n ASP 59 Cb 0.06 -0.32 0.00 0.00 -1.14 0.00 0.00 41.12 39.72 3fol n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3fol n TRP 60 N 1.47 0.00 -2.71 2.11 7.02 0.15 -5.01 117.44 120.47 3fol n TRP 60 Ca 0.20 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.30 3fol n TRP 60 Cb 0.59 0.00 -0.06 0.00 -2.42 0.00 0.00 31.31 29.43 3fol n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3fol s SER 61 N -2.08 7.41 0.43 -0.99 1.04 -1.25 -4.49 113.70 113.77 3fol s SER 61 Ca 0.00 1.95 -0.23 0.00 0.48 0.00 0.00 55.95 58.15 3fol s SER 61 Cb 0.00 -2.60 -0.08 0.00 0.10 0.00 0.00 66.02 63.44 3fol s SER 61 CO 0.00 -0.02 1.08 -0.36 0.98 0.00 0.00 173.24 174.92 3fol s PHE 62 N -1.38 3.10 0.17 5.02 0.08 -0.37 0.45 117.98 125.04 3fol s PHE 62 Ca 0.46 1.60 0.04 0.00 0.12 0.00 0.00 56.93 59.15 3fol s PHE 62 Cb -0.24 -3.19 -0.05 0.00 -0.57 0.00 0.00 43.02 38.98 3fol s PHE 62 CO 0.30 -0.93 -0.07 1.52 -0.10 0.00 0.00 175.22 175.94 3fol s TYR 63 N -1.68 1.31 -0.10 0.36 1.13 -0.47 -1.11 117.35 116.79 3fol s TYR 63 Ca 0.61 -0.82 -0.12 0.00 -1.41 0.00 0.00 57.07 55.33 3fol s TYR 63 Cb -0.23 -0.70 0.03 0.00 -1.10 0.00 0.00 41.96 39.96 3fol s TYR 63 CO 0.28 0.02 0.33 0.42 -2.51 0.00 0.00 175.55 174.10 3fol s ILE 64 N -3.38 0.01 -0.15 -3.49 -1.09 0.40 -3.74 121.20 109.76 3fol s ILE 64 Ca 0.20 -0.11 0.00 0.00 -2.23 0.00 0.00 60.65 58.51 3fol s ILE 64 Cb 0.04 -0.50 -0.01 0.00 -1.58 0.00 0.00 42.46 40.41 3fol s ILE 64 CO 0.02 -0.06 -0.15 -0.22 -1.23 0.00 0.00 174.94 173.31 3fol s LEU 65 N -0.16 2.55 0.03 2.97 2.96 -1.26 -0.74 118.68 125.03 3fol s LEU 65 Ca -0.03 -0.43 0.05 0.00 -0.22 0.00 0.00 54.13 53.50 3fol s LEU 65 Cb -0.03 -1.58 -0.03 0.00 0.50 0.00 0.00 46.19 45.05 3fol s LEU 65 CO 0.01 0.11 -0.09 0.00 -1.32 0.00 0.00 176.35 175.06 3fol s ALA 66 N 0.69 2.93 0.14 5.97 0.00 0.85 -2.17 121.76 130.16 3fol s ALA 66 Ca -0.07 -1.10 -0.13 0.00 0.00 0.00 0.00 51.96 50.66 3fol s ALA 66 Cb -0.16 -1.01 0.02 0.00 0.00 0.00 0.00 23.12 21.98 3fol s ALA 66 CO 0.02 0.61 0.35 -3.38 0.00 0.00 0.00 175.76 173.37 3fol s HIS 67 N -1.03 0.00 -0.24 0.00 -3.43 -0.55 0.15 115.29 110.19 3fol s HIS 67 Ca 0.18 -0.36 -0.26 0.00 -0.80 0.00 0.00 55.06 53.82 3fol s HIS 67 Cb -0.11 0.15 0.08 0.00 -1.43 0.00 0.00 32.58 31.28 3fol s HIS 67 CO 0.09 -0.71 0.78 -0.08 -2.00 0.00 0.00 174.74 172.81 3fol s THR 68 N -3.86 0.00 0.20 -5.38 -1.32 -0.38 -0.69 115.64 104.21 3fol s THR 68 Ca 0.07 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.25 3fol s THR 68 Cb 0.02 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.92 3fol s THR 68 CO -0.08 0.00 1.33 -1.83 -2.21 0.00 0.00 174.62 171.83 3fol s GLU 69 N 0.12 4.37 0.20 7.08 -1.05 -1.26 -0.55 118.70 127.61 3fol s GLU 69 Ca -0.01 2.09 -0.01 0.00 -0.15 0.00 0.00 54.97 56.89 3fol s GLU 69 Cb -0.04 -3.19 -0.04 0.00 -0.44 0.00 0.00 34.13 30.42 3fol s GLU 69 CO 0.01 -0.29 0.12 -0.59 0.95 0.00 0.00 175.26 175.46 3fol s PHE 70 N 0.16 1.18 -0.21 4.83 -0.71 -0.37 -4.84 117.98 118.03 3fol s PHE 70 Ca 0.58 -1.34 -0.04 0.00 -1.04 0.00 0.00 56.93 55.08 3fol s PHE 70 Cb -0.37 -0.60 0.08 0.00 -1.21 0.00 0.00 43.02 40.92 3fol s PHE 70 CO 0.38 -0.59 0.14 -0.08 -1.34 0.00 0.00 175.22 173.73 3fol s THR 71 N -4.10 -0.15 0.80 -4.49 -1.32 -1.26 -1.79 115.64 103.33 3fol s THR 71 Ca 0.38 -0.31 -0.13 0.00 -1.21 0.00 0.00 61.69 60.41 3fol s THR 71 Cb 0.07 -0.72 0.08 0.00 -1.51 0.00 0.00 72.50 70.42 3fol s THR 71 CO 0.11 -0.38 1.20 -2.16 -2.21 0.00 0.00 174.62 171.18 3fol s PRO 72 N 2.18 1.68 0.35 7.08 0.04 -1.26 -4.74 135.00 140.33 3fol s PRO 72 Ca 0.05 1.73 -0.12 0.00 0.04 0.00 0.00 61.00 62.70 3fol s PRO 72 Cb -0.16 -1.78 0.03 0.00 0.04 0.00 0.00 34.50 32.63 3fol s PRO 72 CO -0.18 -2.17 0.65 0.95 0.04 0.00 0.00 177.00 176.29 3fol s THR 73 N -2.18 0.00 0.28 1.26 -4.23 -1.26 0.10 115.64 109.60 3fol s THR 73 Ca 0.72 -1.22 0.05 0.00 -1.18 0.00 0.00 61.69 60.06 3fol s THR 73 Cb -0.28 -2.64 0.02 0.00 1.34 0.00 0.00 72.50 70.95 3fol s THR 73 CO 0.50 0.00 1.67 -0.08 -0.54 0.00 0.00 174.62 176.17 3fol h GLU 74 N 2.06 0.30 -1.04 3.99 4.81 -1.98 -3.34 114.58 119.37 3fol h GLU 74 Ca -0.29 -0.15 -0.57 0.00 -0.13 0.00 0.00 59.36 58.22 3fol h GLU 74 Cb 1.25 0.00 -0.42 0.00 0.63 0.00 0.00 28.75 30.21 3fol h GLU 74 CO 0.37 0.68 -0.66 0.25 -0.73 0.00 0.00 179.01 178.92 3fol n THR 75 N -4.01 2.56 -3.70 0.32 -2.24 -1.26 -4.95 114.28 101.00 3fol n THR 75 Ca -0.02 -4.39 -0.14 0.00 -2.27 0.00 0.00 64.05 57.24 3fol n THR 75 Cb 0.50 -1.19 -0.14 0.00 -2.10 0.00 0.00 70.33 67.40 3fol n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3fol s ASP 76 N -3.43 0.13 0.01 3.42 -0.00 -1.26 -5.10 116.67 110.45 3fol s ASP 76 Ca 0.51 0.46 0.01 0.00 -0.00 0.00 0.00 52.55 53.53 3fol s ASP 76 Cb 0.41 0.41 -0.04 0.00 -0.00 0.00 0.00 42.92 43.70 3fol s ASP 76 CO -0.05 -0.20 0.03 0.42 -0.00 0.00 0.00 175.17 175.38 3fol s THR 77 N 1.74 4.35 -0.06 -1.27 -4.23 -1.26 -4.69 115.64 110.21 3fol s THR 77 Ca -0.04 -0.58 0.05 0.00 -1.18 0.00 0.00 61.69 59.93 3fol s THR 77 Cb -0.11 -2.98 -0.00 0.00 1.34 0.00 0.00 72.50 70.74 3fol s THR 77 CO -0.07 0.33 -0.21 -0.31 -0.54 0.00 0.00 174.62 173.81 3fol s TYR 78 N -1.16 2.16 0.39 3.99 1.51 -1.26 -1.42 117.35 121.57 3fol s TYR 78 Ca 0.22 -0.72 0.04 0.00 -1.01 0.00 0.00 57.07 55.59 3fol s TYR 78 Cb -0.12 -1.45 -0.04 0.00 -0.11 0.00 0.00 41.96 40.25 3fol s TYR 78 CO 0.13 -0.26 0.08 0.00 -1.11 0.00 0.00 175.55 174.39 3fol s ALA 79 N 0.10 2.92 -0.07 3.71 0.00 -0.64 0.32 121.76 128.10 3fol s ALA 79 Ca -0.08 -1.47 -0.02 0.00 0.00 0.00 0.00 51.96 50.39 3fol s ALA 79 Cb -0.14 0.57 0.03 0.00 0.00 0.00 0.00 23.12 23.57 3fol s ALA 79 CO 0.05 -0.26 0.02 0.00 0.00 0.00 0.00 175.76 175.57 3fol s ARG 81 N 2.04 3.56 -0.03 0.00 3.52 0.13 -1.80 118.95 126.36 3fol s ARG 81 Ca 0.05 -0.44 0.04 0.00 -0.13 0.00 0.00 55.73 55.25 3fol s ARG 81 Cb -0.12 -2.96 -0.00 0.00 -1.56 0.00 0.00 34.95 30.31 3fol s ARG 81 CO -0.05 0.38 -0.15 0.08 -0.81 0.00 0.00 175.30 174.76 3fol s VAL 82 N 0.00 1.27 -0.14 7.11 1.01 -0.07 -1.05 120.40 128.52 3fol s VAL 82 Ca 0.03 -0.64 0.01 0.00 0.00 0.00 0.00 61.98 61.38 3fol s VAL 82 Cb -0.13 -1.09 0.02 0.00 0.00 0.00 0.00 36.38 35.18 3fol s VAL 82 CO 0.02 0.37 -0.15 -0.75 0.00 0.00 0.00 175.10 174.59 3fol s LYS 83 N 0.01 2.39 0.03 2.72 2.36 -0.42 -1.18 119.74 125.65 3fol s LYS 83 Ca -0.02 -0.60 -0.06 0.00 -2.55 0.00 0.00 55.97 52.74 3fol s LYS 83 Cb -0.10 -2.13 -0.01 0.00 -1.05 0.00 0.00 37.83 34.54 3fol s LYS 83 CO 0.01 -0.19 0.10 -1.58 1.55 0.00 0.00 175.35 175.24 3fol s HIS 84 N 1.35 0.18 0.38 4.03 2.46 -1.26 -1.38 115.29 121.04 3fol s HIS 84 Ca 0.02 -0.45 0.20 0.00 0.47 0.00 0.00 55.06 55.31 3fol s HIS 84 Cb -0.13 -0.13 1.10 0.00 -0.13 0.00 0.00 32.58 33.29 3fol s HIS 84 CO -0.09 -0.36 1.96 -0.44 -2.47 0.00 0.00 174.74 173.34 3fol h ASP 85 N 3.73 0.00 0.66 9.88 3.32 -1.94 -2.17 116.42 129.90 3fol h ASP 85 Ca -0.32 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.73 3fol h ASP 85 Cb 1.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.74 3fol h ASP 85 CO 0.49 0.22 0.00 -1.54 -1.72 0.00 0.00 179.24 176.69 3fol n SER 86 N -3.87 0.35 -4.37 6.45 3.41 -1.26 -4.59 113.62 109.74 3fol n SER 86 Ca -0.02 0.58 -0.33 0.00 -0.26 0.00 0.00 58.87 58.85 3fol n SER 86 Cb 0.31 -0.66 -0.14 0.00 -0.26 0.00 0.00 64.21 63.46 3fol n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3fol s MET 87 N -3.15 3.11 0.42 4.33 -1.94 -0.82 -4.91 119.30 116.34 3fol s MET 87 Ca 0.06 -0.72 0.29 0.00 -1.71 0.00 0.00 55.69 53.61 3fol s MET 87 Cb 0.10 -2.51 1.16 0.00 2.01 0.00 0.00 34.83 35.58 3fol s MET 87 CO 0.35 0.31 1.85 0.00 -0.01 0.00 0.00 175.02 177.52 3fol h ALA 88 N 6.36 1.00 -2.63 3.03 0.00 -1.83 -3.43 119.26 121.76 3fol h ALA 88 Ca -0.30 0.00 -0.14 0.00 0.00 0.00 0.00 54.91 54.47 3fol h ALA 88 Cb 1.20 0.00 -0.18 0.00 0.00 0.00 0.00 17.79 18.81 3fol h ALA 88 CO 0.53 0.00 -0.59 -2.00 0.00 0.00 0.00 179.25 177.19 3fol s GLU 89 N -3.49 0.52 0.60 0.00 2.56 -1.26 -5.14 118.70 112.49 3fol s GLU 89 Ca 0.03 -0.79 -0.18 0.00 0.00 0.00 0.00 54.97 54.03 3fol s GLU 89 Cb 0.09 0.20 -0.03 0.00 2.00 0.00 0.00 34.13 36.39 3fol s GLU 89 CO 0.49 -0.12 1.17 -2.14 -0.56 0.00 0.00 175.26 174.11 3fol s PRO 90 N -2.53 2.97 -0.08 4.30 0.02 -1.26 -4.81 135.00 133.61 3fol s PRO 90 Ca -0.06 1.71 0.04 0.00 0.02 0.00 0.00 61.00 62.71 3fol s PRO 90 Cb -0.02 -1.94 0.00 0.00 0.02 0.00 0.00 34.50 32.56 3fol s PRO 90 CO -0.04 -1.18 -0.21 0.21 -0.33 0.00 0.00 177.00 175.44 3fol s LYS 91 N -3.47 2.59 0.06 5.54 2.20 -0.33 -4.94 119.74 121.39 3fol s LYS 91 Ca 0.75 -0.77 0.05 0.00 -0.36 0.00 0.00 55.97 55.64 3fol s LYS 91 Cb -0.27 -2.04 -0.04 0.00 -1.51 0.00 0.00 37.83 33.97 3fol s LYS 91 CO 0.34 0.20 -0.08 0.99 -0.36 0.00 0.00 175.35 176.43 3fol s THR 92 N 0.28 3.52 -0.03 3.43 2.01 -1.26 -0.89 115.64 122.70 3fol s THR 92 Ca -0.14 -1.05 0.00 0.00 0.31 0.00 0.00 61.69 60.81 3fol s THR 92 Cb -0.16 -2.60 0.03 0.00 0.01 0.00 0.00 72.50 69.78 3fol s THR 92 CO 0.06 0.23 0.01 -0.69 -0.69 0.00 0.00 174.62 173.54 3fol s VAL 93 N -1.13 0.08 0.01 3.82 1.01 -0.74 -4.96 120.40 118.48 3fol s VAL 93 Ca 0.20 0.14 -0.13 0.00 0.00 0.00 0.00 61.98 62.19 3fol s VAL 93 Cb -0.11 -0.20 -0.06 0.00 0.00 0.00 0.00 36.38 36.02 3fol s VAL 93 CO 0.12 0.12 0.38 -0.31 0.00 0.00 0.00 175.10 175.41 3fol s TYR 94 N 1.03 3.68 0.01 5.22 1.51 -1.26 -0.19 117.35 127.35 3fol s TYR 94 Ca -0.10 0.90 -0.30 0.00 -1.01 0.00 0.00 57.07 56.56 3fol s TYR 94 Cb -0.13 -2.23 -0.06 0.00 -0.11 0.00 0.00 41.96 39.43 3fol s TYR 94 CO -0.02 0.62 1.43 -0.46 -1.11 0.00 0.00 175.55 176.02 3fol s TRP 95 N -1.15 2.81 -0.22 2.71 -0.00 0.15 -4.88 118.94 118.36 3fol s TRP 95 Ca 0.25 0.76 0.02 0.00 -0.00 0.00 0.00 56.10 57.13 3fol s TRP 95 Cb -0.16 -3.70 0.04 0.00 -0.00 0.00 0.00 33.47 29.65 3fol s TRP 95 CO 0.14 -2.63 -0.15 0.34 -0.00 0.00 0.00 176.95 174.64 3fol s ASP 96 N 1.92 3.80 0.53 5.86 3.68 -1.26 -4.69 116.67 126.50 3fol s ASP 96 Ca 0.65 -1.01 0.12 0.00 2.13 0.00 0.00 52.55 54.45 3fol s ASP 96 Cb -0.33 -1.52 0.66 0.00 -1.45 0.00 0.00 42.92 40.29 3fol s ASP 96 CO 0.27 -0.09 1.31 0.03 0.13 0.00 0.00 175.17 176.82 3fol h ARG 97 N 7.86 0.00 -0.55 4.34 3.08 -1.97 -1.12 114.38 126.03 3fol h ARG 97 Ca -0.33 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.72 3fol h ARG 97 Cb 1.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.14 3fol h ARG 97 CO 0.55 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.20 3fol n ASP 98 N -2.38 5.18 0.00 7.04 8.00 -1.26 -4.88 116.55 128.25 3fol n ASP 98 Ca -0.01 -2.80 0.00 0.00 0.71 0.00 0.00 54.79 52.69 3fol n ASP 98 Cb 0.61 -0.63 0.00 0.00 -0.02 0.00 0.00 41.12 41.08 3fol n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04