#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h9s s ILE 1 N 0.00 0.27 0.09 3.17 1.09 -1.26 -5.15 121.20 119.42 3h9s s ILE 1 Ca 0.00 -0.06 0.05 0.00 -1.10 0.00 0.00 60.65 59.53 3h9s s ILE 1 Cb 0.00 -0.29 -0.04 0.00 -1.06 0.00 0.00 42.46 41.07 3h9s s ILE 1 CO 0.00 0.12 0.02 -1.10 -0.10 0.00 0.00 174.94 173.88 3h9s s GLN 2 N 0.44 2.61 -0.09 2.79 -0.21 -1.26 -4.21 119.66 119.73 3h9s s GLN 2 Ca -0.04 -0.82 -0.04 0.00 0.02 0.00 0.00 55.36 54.47 3h9s s GLN 2 Cb -0.08 -2.57 0.04 0.00 1.00 0.00 0.00 33.01 31.41 3h9s s GLN 2 CO -0.01 0.54 0.20 1.03 -2.12 0.00 0.00 175.29 174.93 3h9s s ARG 3 N -2.37 0.15 0.35 2.91 0.52 0.25 -4.90 118.95 115.86 3h9s s ARG 3 Ca 0.27 0.47 -0.28 0.00 -0.52 0.00 0.00 55.73 55.66 3h9s s ARG 3 Cb -0.12 -0.15 -0.10 0.00 0.52 0.00 0.00 34.95 35.10 3h9s s ARG 3 CO 0.19 -0.17 1.37 0.95 0.02 0.00 0.00 175.30 177.66 3h9s s THR 4 N 1.31 2.46 0.58 0.02 -4.23 -1.26 -2.28 115.64 112.24 3h9s s THR 4 Ca -0.08 0.47 -0.18 0.00 -1.18 0.00 0.00 61.69 60.71 3h9s s THR 4 Cb -0.11 -3.30 -0.04 0.00 1.34 0.00 0.00 72.50 70.39 3h9s s THR 4 CO -0.07 0.11 1.12 -2.16 -0.54 0.00 0.00 174.62 173.07 3h9s s PRO 5 N -1.93 3.21 -0.17 3.99 0.04 -1.26 -4.26 135.00 134.62 3h9s s PRO 5 Ca 0.51 1.53 -0.10 0.00 0.04 0.00 0.00 61.00 62.97 3h9s s PRO 5 Cb -0.42 -1.99 -0.05 0.00 0.04 0.00 0.00 34.50 32.08 3h9s s PRO 5 CO 0.56 -0.94 0.17 0.15 0.04 0.00 0.00 177.00 176.98 3h9s s LYS 6 N -3.54 4.04 -0.10 4.56 1.02 0.12 -4.94 119.74 120.90 3h9s s LYS 6 Ca 0.71 -0.13 0.02 0.00 0.02 0.00 0.00 55.97 56.59 3h9s s LYS 6 Cb -0.22 -3.37 0.01 0.00 -0.52 0.00 0.00 37.83 33.73 3h9s s LYS 6 CO 0.31 0.40 -0.16 0.42 -0.92 0.00 0.00 175.35 175.40 3h9s s ILE 7 N 0.06 1.54 -0.09 2.17 1.01 -1.26 -0.87 121.20 123.76 3h9s s ILE 7 Ca 0.11 -0.68 0.03 0.00 0.00 0.00 0.00 60.65 60.11 3h9s s ILE 7 Cb -0.12 -1.40 0.01 0.00 0.01 0.00 0.00 42.46 40.97 3h9s s ILE 7 CO 0.01 0.45 -0.18 -1.10 0.00 0.00 0.00 174.94 174.12 3h9s s GLN 8 N 0.85 2.34 -0.15 2.79 -0.21 0.30 -4.98 119.66 120.60 3h9s s GLN 8 Ca -0.09 -0.63 0.01 0.00 0.02 0.00 0.00 55.36 54.67 3h9s s GLN 8 Cb -0.15 -1.86 0.00 0.00 1.00 0.00 0.00 33.01 32.00 3h9s s GLN 8 CO 0.01 0.07 -0.18 0.08 -2.12 0.00 0.00 175.29 173.14 3h9s s VAL 9 N 0.60 2.43 0.16 1.09 1.01 -1.26 0.02 120.40 124.45 3h9s s VAL 9 Ca -0.15 -0.85 -0.24 0.00 0.00 0.00 0.00 61.98 60.73 3h9s s VAL 9 Cb -0.16 -2.00 0.06 0.00 0.00 0.00 0.00 36.38 34.27 3h9s s VAL 9 CO 0.05 0.53 0.87 -0.72 0.00 0.00 0.00 175.10 175.83 3h9s s TYR 10 N 0.77 -0.20 0.26 5.22 1.13 -0.77 -4.46 117.35 119.30 3h9s s TYR 10 Ca -0.07 -0.11 0.07 0.00 -1.41 0.00 0.00 57.07 55.55 3h9s s TYR 10 Cb -0.16 0.64 -0.04 0.00 -1.10 0.00 0.00 41.96 41.31 3h9s s TYR 10 CO 0.00 -0.89 0.19 -1.54 -2.51 0.00 0.00 175.55 170.80 3h9s s SER 11 N -2.86 5.41 -0.05 -0.18 1.04 -1.26 -0.03 113.70 115.76 3h9s s SER 11 Ca 0.10 -0.31 -0.21 0.00 0.48 0.00 0.00 55.95 56.01 3h9s s SER 11 Cb -0.02 -1.31 -0.16 0.00 0.10 0.00 0.00 66.02 64.63 3h9s s SER 11 CO 0.01 -0.07 0.88 -0.09 0.98 0.00 0.00 173.24 174.95 3h9s h ARG 12 N 1.50 -0.20 -6.19 4.02 2.43 -1.65 -3.45 114.38 110.83 3h9s h ARG 12 Ca -0.48 0.01 -0.47 0.00 -0.81 0.00 0.00 59.98 58.24 3h9s h ARG 12 Cb 1.24 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 30.82 3h9s h ARG 12 CO 0.60 0.23 -0.44 -1.01 -1.51 0.00 0.00 179.97 177.84 3h9s s HIS 13 N -3.44 3.39 0.27 2.20 3.76 -1.26 -5.06 115.29 115.16 3h9s s HIS 13 Ca -0.13 -0.04 -0.30 0.00 -0.15 0.00 0.00 55.06 54.44 3h9s s HIS 13 Cb 0.00 -1.55 -0.13 0.00 1.11 0.00 0.00 32.58 32.02 3h9s s HIS 13 CO 0.48 0.45 1.47 -2.30 -0.85 0.00 0.00 174.74 173.99 3h9s n PRO 14 N -1.37 2.32 -2.21 8.40 -0.02 -1.26 -4.89 135.00 135.97 3h9s n PRO 14 Ca -0.09 0.83 -0.42 0.00 -2.02 0.00 0.00 63.50 61.79 3h9s n PRO 14 Cb 0.57 -2.53 -0.03 0.00 -0.02 0.00 0.00 33.50 31.50 3h9s n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3h9s s ALA 15 N -0.15 3.61 -0.14 3.55 0.00 -1.26 -5.02 121.76 122.36 3h9s s ALA 15 Ca 0.65 0.79 -0.01 0.00 0.00 0.00 0.00 51.96 53.38 3h9s s ALA 15 Cb -0.58 -3.65 0.04 0.00 0.00 0.00 0.00 23.12 18.94 3h9s s ALA 15 CO 0.51 -1.13 -0.01 -1.21 0.00 0.00 0.00 175.76 173.91 3h9s s GLU 16 N 3.20 0.92 -0.13 0.00 2.02 -1.26 -5.10 118.70 118.34 3h9s s GLU 16 Ca 0.64 -0.25 -0.32 0.00 0.02 0.00 0.00 54.97 55.06 3h9s s GLU 16 Cb -0.29 -1.65 -0.10 0.00 0.10 0.00 0.00 34.13 32.19 3h9s s GLU 16 CO 0.24 -0.44 2.01 0.09 0.02 0.00 0.00 175.26 177.19 3h9s n ASN 17 N 5.03 3.35 0.00 -0.19 3.02 -1.26 -0.98 115.26 124.22 3h9s n ASN 17 Ca -0.09 0.73 0.00 0.00 -0.03 0.00 0.00 54.58 55.19 3h9s n ASN 17 Cb 0.49 -1.42 0.00 0.00 -0.61 0.00 0.00 39.78 38.24 3h9s n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3h9s n GLY 18 N 5.00 0.59 3.66 7.41 0.00 -0.21 -5.00 105.19 116.65 3h9s n GLY 18 Ca 0.26 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.93 3h9s n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3h9s s LYS 19 N -0.80 3.20 0.61 1.61 2.20 -0.15 -4.97 119.74 121.43 3h9s s LYS 19 Ca 0.00 -0.40 -0.17 0.00 -0.36 0.00 0.00 55.97 55.04 3h9s s LYS 19 Cb 0.00 -2.87 -0.03 0.00 -1.51 0.00 0.00 37.83 33.42 3h9s s LYS 19 CO 0.00 0.60 1.14 0.45 -0.36 0.00 0.00 175.35 177.19 3h9s s SER 20 N -0.60 5.27 0.00 1.43 0.15 -1.26 -4.32 113.70 114.36 3h9s s SER 20 Ca 0.10 2.17 0.00 0.00 0.70 0.00 0.00 55.95 58.92 3h9s s SER 20 Cb -0.12 -2.57 0.00 0.00 -1.71 0.00 0.00 66.02 61.62 3h9s s SER 20 CO 0.02 -1.53 0.00 -3.20 1.20 0.00 0.00 173.24 169.73 3h9s n ASN 21 N -1.87 0.00 -3.86 5.45 2.85 -0.63 -5.00 115.26 112.20 3h9s n ASN 21 Ca 0.12 -0.63 -0.17 0.00 -0.11 0.00 0.00 54.58 53.79 3h9s n ASN 21 Cb 0.51 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.37 3h9s n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3h9s s PHE 22 N -5.98 0.40 -0.22 1.20 0.40 -1.26 -2.48 117.98 110.03 3h9s s PHE 22 Ca 0.00 -0.05 -0.10 0.00 -0.60 0.00 0.00 56.93 56.18 3h9s s PHE 22 Cb 0.00 -0.41 -0.05 0.00 0.51 0.00 0.00 43.02 43.07 3h9s s PHE 22 CO 0.00 -0.11 0.15 -1.17 0.70 0.00 0.00 175.22 174.79 3h9s s LEU 23 N 0.73 4.15 -0.10 -0.37 2.96 0.16 -1.49 118.68 124.72 3h9s s LEU 23 Ca -0.08 0.16 0.00 0.00 -0.22 0.00 0.00 54.13 53.99 3h9s s LEU 23 Cb -0.11 -2.10 -0.02 0.00 0.50 0.00 0.00 46.19 44.46 3h9s s LEU 23 CO -0.01 0.11 -0.10 0.20 -1.32 0.00 0.00 176.35 175.24 3h9s s ASN 24 N 0.76 4.38 -0.28 3.68 0.01 0.96 -2.15 114.94 122.29 3h9s s ASN 24 Ca 0.08 -0.16 0.01 0.00 -0.71 0.00 0.00 52.86 52.08 3h9s s ASN 24 Cb -0.12 -1.33 0.06 0.00 0.41 0.00 0.00 41.25 40.27 3h9s s ASN 24 CO 0.02 0.27 -0.05 0.00 -1.51 0.00 0.00 177.10 175.83 3h9s s TYR 26 N 1.17 3.22 -0.20 0.00 5.04 0.10 -0.94 117.35 125.75 3h9s s TYR 26 Ca -0.07 -0.30 -0.05 0.00 -2.44 0.00 0.00 57.07 54.22 3h9s s TYR 26 Cb -0.20 -2.46 -0.02 0.00 0.35 0.00 0.00 41.96 39.63 3h9s s TYR 26 CO -0.03 -0.39 -0.01 0.14 -1.34 0.00 0.00 175.55 173.92 3h9s s VAL 27 N 1.70 3.86 0.14 3.14 -7.23 -0.65 -0.54 120.40 120.81 3h9s s VAL 27 Ca 0.06 -0.35 -0.02 0.00 -1.81 0.00 0.00 61.98 59.86 3h9s s VAL 27 Cb -0.17 -2.74 -0.03 0.00 0.56 0.00 0.00 36.38 33.99 3h9s s VAL 27 CO 0.10 0.43 0.10 -0.94 -0.31 0.00 0.00 175.10 174.49 3h9s s SER 28 N 1.00 0.25 0.00 4.85 1.04 -0.05 -1.46 113.70 119.33 3h9s s SER 28 Ca 0.01 -1.17 0.00 0.00 0.48 0.00 0.00 55.95 55.28 3h9s s SER 28 Cb -0.14 0.33 0.00 0.00 0.10 0.00 0.00 66.02 66.31 3h9s s SER 28 CO 0.01 -0.77 0.00 0.61 0.98 0.00 0.00 173.24 174.07 3h9s n GLY 29 N -0.13 0.55 3.93 7.32 0.00 -0.56 0.10 105.19 116.40 3h9s n GLY 29 Ca -0.05 -0.24 -0.20 0.00 0.00 0.00 0.00 46.02 45.54 3h9s n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3h9s s PHE 30 N -2.00 2.99 -0.29 1.61 -0.71 -1.13 -4.44 117.98 114.01 3h9s s PHE 30 Ca 0.00 -0.28 -0.20 0.00 -1.04 0.00 0.00 56.93 55.41 3h9s s PHE 30 Cb 0.00 -1.93 0.17 0.00 -1.21 0.00 0.00 43.02 40.04 3h9s s PHE 30 CO 0.00 0.05 1.17 -1.58 -1.34 0.00 0.00 175.22 173.52 3h9s s HIS 31 N -2.25 -0.30 1.12 3.49 2.46 -0.96 0.56 115.29 119.40 3h9s s HIS 31 Ca 0.44 0.66 -0.19 0.00 0.47 0.00 0.00 55.06 56.44 3h9s s HIS 31 Cb -0.08 0.31 0.27 0.00 -0.13 0.00 0.00 32.58 32.96 3h9s s HIS 31 CO 0.29 -0.15 1.24 -1.25 -2.47 0.00 0.00 174.74 172.40 3h9s s PRO 32 N 0.68 -0.63 0.35 2.88 0.04 -1.26 0.87 135.00 137.94 3h9s s PRO 32 Ca -0.02 -0.38 0.18 0.00 0.04 0.00 0.00 61.00 60.83 3h9s s PRO 32 Cb -0.04 -1.69 0.52 0.00 0.04 0.00 0.00 34.50 33.32 3h9s s PRO 32 CO -0.12 -3.27 1.65 0.66 0.04 0.00 0.00 177.00 175.97 3h9s h SER 33 N -2.25 0.00 -2.13 6.66 4.64 -1.98 -3.44 113.55 115.05 3h9s h SER 33 Ca -0.43 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.29 3h9s h SER 33 Cb 1.25 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.36 3h9s h SER 33 CO 0.30 0.39 1.07 0.47 -0.87 0.00 0.00 176.83 178.19 3h9s n ASP 34 N -3.40 3.51 -3.68 4.97 9.92 -1.26 -4.94 116.55 121.66 3h9s n ASP 34 Ca 0.01 0.98 -0.13 0.00 -0.53 0.00 0.00 54.79 55.12 3h9s n ASP 34 Cb 0.57 -1.41 -0.09 0.00 -0.64 0.00 0.00 41.12 39.56 3h9s n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 3h9s s ILE 35 N 3.55 -0.00 -0.19 0.53 2.07 -1.26 -4.69 121.20 121.20 3h9s s ILE 35 Ca 0.90 0.01 -0.04 0.00 -1.41 0.00 0.00 60.65 60.10 3h9s s ILE 35 Cb -0.65 -0.79 -0.02 0.00 0.13 0.00 0.00 42.46 41.13 3h9s s ILE 35 CO 0.48 0.00 -0.02 -0.70 -1.91 0.00 0.00 174.94 172.79 3h9s s GLU 36 N 0.49 3.55 -0.11 3.50 2.12 -0.01 -4.97 118.70 123.27 3h9s s GLU 36 Ca -0.02 -0.56 -0.01 0.00 0.36 0.00 0.00 54.97 54.75 3h9s s GLU 36 Cb -0.04 -3.01 0.03 0.00 0.26 0.00 0.00 34.13 31.36 3h9s s GLU 36 CO -0.02 0.01 -0.04 0.08 -0.54 0.00 0.00 175.26 174.74 3h9s s VAL 37 N 0.98 0.81 0.22 3.70 1.01 -1.26 -0.67 120.40 125.20 3h9s s VAL 37 Ca 0.01 -0.20 0.12 0.00 0.00 0.00 0.00 61.98 61.90 3h9s s VAL 37 Cb -0.14 -0.91 -0.05 0.00 0.00 0.00 0.00 36.38 35.28 3h9s s VAL 37 CO 0.01 0.29 -0.22 -1.81 0.00 0.00 0.00 175.10 173.36 3h9s s ASP 38 N 1.79 3.48 -0.04 3.32 1.11 0.74 -4.94 116.67 122.13 3h9s s ASP 38 Ca 0.04 -0.93 0.01 0.00 0.18 0.00 0.00 52.55 51.86 3h9s s ASP 38 Cb -0.13 -0.27 -0.03 0.00 1.07 0.00 0.00 42.92 43.56 3h9s s ASP 38 CO -0.07 0.09 -0.05 -0.76 1.18 0.00 0.00 175.17 175.55 3h9s s LEU 39 N -2.98 3.26 0.04 1.23 1.43 -1.26 0.19 118.68 120.58 3h9s s LEU 39 Ca 0.24 -0.04 0.09 0.00 -1.03 0.00 0.00 54.13 53.39 3h9s s LEU 39 Cb -0.07 -1.78 -0.03 0.00 0.03 0.00 0.00 46.19 44.35 3h9s s LEU 39 CO 0.12 0.33 -0.25 -0.76 0.23 0.00 0.00 176.35 176.01 3h9s s LEU 40 N -1.08 2.22 -0.25 1.79 1.43 -0.57 -0.43 118.68 121.78 3h9s s LEU 40 Ca 0.15 -0.56 0.01 0.00 -1.03 0.00 0.00 54.13 52.69 3h9s s LEU 40 Cb -0.11 -1.32 0.05 0.00 0.03 0.00 0.00 46.19 44.84 3h9s s LEU 40 CO 0.04 0.26 -0.09 -0.75 0.23 0.00 0.00 176.35 176.04 3h9s s LYS 41 N -1.22 2.48 -1.50 1.70 2.20 -0.61 -2.01 119.74 120.78 3h9s s LYS 41 Ca 0.12 -1.20 -0.13 0.00 -0.36 0.00 0.00 55.97 54.40 3h9s s LYS 41 Cb -0.10 -2.92 0.10 0.00 -1.51 0.00 0.00 37.83 33.40 3h9s s LYS 41 CO 0.02 -0.50 0.76 0.09 -0.36 0.00 0.00 175.35 175.36 3h9s n ASN 42 N 4.53 -4.17 0.00 1.43 3.02 0.97 -2.60 115.26 118.44 3h9s n ASN 42 Ca -0.15 -0.68 0.00 0.00 -0.03 0.00 0.00 54.58 53.71 3h9s n ASN 42 Cb 0.44 -3.38 0.00 0.00 -0.61 0.00 0.00 39.78 36.23 3h9s n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3h9s n GLY 43 N -1.44 3.00 3.78 7.41 0.00 -1.26 -5.02 105.19 111.66 3h9s n GLY 43 Ca 0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.66 3h9s n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3h9s s GLU 44 N -0.23 4.41 0.11 1.61 2.02 -1.07 -4.96 118.70 120.58 3h9s s GLU 44 Ca 0.00 0.96 -0.31 0.00 0.02 0.00 0.00 54.97 55.64 3h9s s GLU 44 Cb 0.00 -3.28 -0.07 0.00 0.10 0.00 0.00 34.13 30.88 3h9s s GLU 44 CO 0.00 0.54 1.28 0.50 0.02 0.00 0.00 175.26 177.59 3h9s s ARG 45 N -0.89 4.39 -0.02 1.61 3.52 -1.26 -1.58 118.95 124.73 3h9s s ARG 45 Ca 0.33 1.92 -0.25 0.00 -0.13 0.00 0.00 55.73 57.60 3h9s s ARG 45 Cb -0.21 -3.28 -0.04 0.00 -1.56 0.00 0.00 34.95 29.86 3h9s s ARG 45 CO 0.22 -0.30 0.77 0.42 -0.81 0.00 0.00 175.30 175.60 3h9s s ILE 46 N 0.85 4.91 -0.14 4.11 1.01 0.43 -4.91 121.20 127.45 3h9s s ILE 46 Ca 0.60 1.61 -0.23 0.00 0.00 0.00 0.00 60.65 62.63 3h9s s ILE 46 Cb -0.33 -4.11 -0.21 0.00 0.01 0.00 0.00 42.46 37.82 3h9s s ILE 46 CO 0.31 0.28 0.56 -0.33 0.00 0.00 0.00 174.94 175.76 3h9s h GLU 47 N 6.38 0.00 -5.59 2.79 5.08 -1.95 -3.42 114.58 117.87 3h9s h GLU 47 Ca -0.42 0.00 -0.62 0.00 -1.00 0.00 0.00 59.36 57.32 3h9s h GLU 47 Cb 1.20 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 30.39 3h9s h GLU 47 CO 0.74 0.82 2.09 1.17 -1.00 0.00 0.00 179.01 182.83 3h9s n LYS 48 N -4.61 2.84 -4.45 2.33 4.81 -1.26 -4.86 118.16 112.95 3h9s n LYS 48 Ca -0.11 -3.04 -0.21 0.00 -0.87 0.00 0.00 58.31 54.08 3h9s n LYS 48 Cb 0.43 -3.51 -0.16 0.00 0.02 0.00 0.00 35.03 31.81 3h9s n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 3h9s s VAL 49 N 5.38 0.87 0.34 3.15 1.01 -1.26 -4.59 120.40 125.29 3h9s s VAL 49 Ca 0.56 -0.41 0.09 0.00 0.00 0.00 0.00 61.98 62.22 3h9s s VAL 49 Cb 0.04 -0.77 -0.06 0.00 0.00 0.00 0.00 36.38 35.60 3h9s s VAL 49 CO 0.08 0.27 -0.03 -1.61 0.00 0.00 0.00 175.10 173.80 3h9s s GLU 50 N 0.17 1.97 0.05 2.72 2.02 0.27 -4.91 118.70 120.98 3h9s s GLU 50 Ca -0.03 -1.83 -0.05 0.00 0.02 0.00 0.00 54.97 53.08 3h9s s GLU 50 Cb -0.09 -1.83 -0.01 0.00 0.10 0.00 0.00 34.13 32.29 3h9s s GLU 50 CO 0.01 0.14 0.09 -3.38 0.02 0.00 0.00 175.26 172.13 3h9s s HIS 51 N -2.56 0.25 0.86 1.61 -3.43 -1.26 -0.63 115.29 110.14 3h9s s HIS 51 Ca 0.34 -0.62 -0.13 0.00 -0.80 0.00 0.00 55.06 53.85 3h9s s HIS 51 Cb 0.01 -0.17 0.11 0.00 -1.43 0.00 0.00 32.58 31.10 3h9s s HIS 51 CO 0.18 -0.40 1.18 -1.54 -2.00 0.00 0.00 174.74 172.16 3h9s s SER 52 N -2.41 3.99 0.41 7.38 1.04 -0.68 -4.98 113.70 118.45 3h9s s SER 52 Ca -0.01 0.77 -0.22 0.00 0.48 0.00 0.00 55.95 56.97 3h9s s SER 52 Cb 0.02 -1.23 -0.10 0.00 0.10 0.00 0.00 66.02 64.80 3h9s s SER 52 CO -0.07 -2.23 0.97 -1.81 0.98 0.00 0.00 173.24 171.08 3h9s s ASP 53 N -4.44 6.93 0.16 7.02 1.01 -1.26 -4.74 116.67 121.34 3h9s s ASP 53 Ca 0.64 1.78 -0.31 0.00 0.71 0.00 0.00 52.55 55.37 3h9s s ASP 53 Cb -0.11 -2.55 -0.10 0.00 1.01 0.00 0.00 42.92 41.17 3h9s s ASP 53 CO 0.51 -0.36 1.53 -0.22 0.21 0.00 0.00 175.17 176.83 3h9s s LEU 54 N -2.94 4.37 0.36 1.23 2.96 -1.26 -4.80 118.68 118.59 3h9s s LEU 54 Ca 0.60 2.56 -0.04 0.00 -0.22 0.00 0.00 54.13 57.03 3h9s s LEU 54 Cb -0.13 -3.59 0.01 0.00 0.50 0.00 0.00 46.19 42.98 3h9s s LEU 54 CO 0.17 -0.79 0.53 -0.55 -1.32 0.00 0.00 176.35 174.40 3h9s s SER 55 N 1.11 0.84 0.14 3.68 0.15 -1.19 -5.03 113.70 113.41 3h9s s SER 55 Ca 0.69 -1.47 -0.09 0.00 0.70 0.00 0.00 55.95 55.78 3h9s s SER 55 Cb -0.42 0.71 -0.01 0.00 -1.71 0.00 0.00 66.02 64.59 3h9s s SER 55 CO 0.31 -1.38 0.25 0.72 1.20 0.00 0.00 173.24 174.34 3h9s s PHE 56 N -2.85 0.34 0.29 3.44 -0.71 -1.26 -1.11 117.98 116.12 3h9s s PHE 56 Ca 0.28 -0.72 0.04 0.00 -1.04 0.00 0.00 56.93 55.50 3h9s s PHE 56 Cb -0.01 -0.07 0.05 0.00 -1.21 0.00 0.00 43.02 41.78 3h9s s PHE 56 CO 0.20 -0.66 0.40 0.43 -1.34 0.00 0.00 175.22 174.24 3h9s n SER 57 N -0.17 1.00 0.23 1.98 7.64 -0.48 -4.94 113.62 118.87 3h9s n SER 57 Ca -0.10 -1.74 0.08 0.00 1.01 0.00 0.00 58.87 58.13 3h9s n SER 57 Cb 0.63 -0.22 0.54 0.00 -1.01 0.00 0.00 64.21 64.15 3h9s n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3h9s h LYS 58 N 0.00 0.00 -0.37 1.43 3.64 -2.02 -2.19 116.57 117.07 3h9s h LYS 58 Ca -0.13 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.25 3h9s h LYS 58 Cb 0.61 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.43 3h9s h LYS 58 CO 0.19 0.23 0.00 -0.40 -2.27 0.00 0.00 179.45 177.19 3h9s n ASP 59 N -3.87 1.78 0.00 4.20 5.68 -1.26 -4.92 116.55 118.16 3h9s n ASP 59 Ca -0.02 -2.05 0.00 0.00 -0.50 0.00 0.00 54.79 52.23 3h9s n ASP 59 Cb 0.32 -0.25 0.00 0.00 -1.14 0.00 0.00 41.12 40.05 3h9s n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3h9s n TRP 60 N 0.37 0.00 -2.41 2.11 7.02 -0.82 -5.03 117.44 118.68 3h9s n TRP 60 Ca 0.10 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.20 3h9s n TRP 60 Cb 0.30 -0.14 -0.03 0.00 -2.42 0.00 0.00 31.31 29.02 3h9s n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3h9s s SER 61 N -3.31 6.75 0.39 -0.99 1.04 -1.26 -4.67 113.70 111.65 3h9s s SER 61 Ca 0.00 2.23 -0.08 0.00 0.48 0.00 0.00 55.95 58.59 3h9s s SER 61 Cb 0.00 -2.61 -0.06 0.00 0.10 0.00 0.00 66.02 63.46 3h9s s SER 61 CO 0.00 -0.51 0.71 -0.36 0.98 0.00 0.00 173.24 174.06 3h9s s PHE 62 N -1.44 3.49 0.16 5.02 0.08 0.19 -1.39 117.98 124.10 3h9s s PHE 62 Ca 0.55 0.88 0.01 0.00 0.12 0.00 0.00 56.93 58.48 3h9s s PHE 62 Cb -0.28 -2.32 -0.04 0.00 -0.57 0.00 0.00 43.02 39.81 3h9s s PHE 62 CO 0.36 -0.06 0.03 1.52 -0.10 0.00 0.00 175.22 176.97 3h9s s TYR 63 N -2.36 1.09 -0.28 0.36 -0.85 -0.27 -1.49 117.35 113.55 3h9s s TYR 63 Ca 0.48 -1.13 -0.24 0.00 -0.52 0.00 0.00 57.07 55.66 3h9s s TYR 63 Cb -0.10 -0.62 0.13 0.00 0.38 0.00 0.00 41.96 41.74 3h9s s TYR 63 CO 0.33 -0.36 1.04 -1.17 -1.52 0.00 0.00 175.55 173.88 3h9s s LEU 64 N -3.13 -0.44 -0.11 -3.49 2.96 -0.53 -3.19 118.68 110.73 3h9s s LEU 64 Ca 0.25 0.84 0.03 0.00 -0.22 0.00 0.00 54.13 55.04 3h9s s LEU 64 Cb 0.07 1.84 0.00 0.00 0.50 0.00 0.00 46.19 48.60 3h9s s LEU 64 CO 0.04 -0.14 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.49 3h9s s LEU 65 N 0.32 2.05 -0.08 -0.68 2.96 -1.26 -1.64 118.68 120.34 3h9s s LEU 65 Ca 0.02 -0.55 0.01 0.00 -0.22 0.00 0.00 54.13 53.39 3h9s s LEU 65 Cb -0.05 -1.37 -0.03 0.00 0.50 0.00 0.00 46.19 45.25 3h9s s LEU 65 CO -0.07 0.12 -0.09 -0.31 -1.32 0.00 0.00 176.35 174.67 3h9s s TYR 66 N 0.54 2.87 -0.07 5.38 1.51 -0.11 -1.68 117.35 125.79 3h9s s TYR 66 Ca -0.14 -0.16 -0.21 0.00 -1.01 0.00 0.00 57.07 55.55 3h9s s TYR 66 Cb -0.17 -1.74 0.05 0.00 -0.11 0.00 0.00 41.96 39.99 3h9s s TYR 66 CO 0.05 0.17 0.49 1.52 -1.11 0.00 0.00 175.55 176.67 3h9s s TYR 67 N -0.48 -0.44 0.05 2.71 1.13 0.20 -0.07 117.35 120.45 3h9s s TYR 67 Ca 0.07 0.84 -0.12 0.00 -1.41 0.00 0.00 57.07 56.45 3h9s s TYR 67 Cb -0.12 0.23 0.01 0.00 -1.10 0.00 0.00 41.96 40.98 3h9s s TYR 67 CO 0.02 -0.43 0.25 -0.08 -2.51 0.00 0.00 175.55 172.80 3h9s s THR 68 N -0.88 0.10 0.40 -3.49 -1.32 -0.91 -0.56 115.64 108.97 3h9s s THR 68 Ca -0.09 -0.80 -0.24 0.00 -1.21 0.00 0.00 61.69 59.35 3h9s s THR 68 Cb -0.03 -0.95 -0.09 0.00 -1.51 0.00 0.00 72.50 69.92 3h9s s THR 68 CO 0.05 -0.44 1.02 -1.61 -2.21 0.00 0.00 174.62 171.43 3h9s s GLU 69 N -2.64 4.20 0.27 7.08 2.02 -1.26 -0.67 118.70 127.71 3h9s s GLU 69 Ca -0.04 1.42 -0.20 0.00 0.02 0.00 0.00 54.97 56.18 3h9s s GLU 69 Cb -0.01 -2.50 0.02 0.00 0.10 0.00 0.00 34.13 31.74 3h9s s GLU 69 CO -0.04 -0.09 0.67 -0.59 0.02 0.00 0.00 175.26 175.23 3h9s s PHE 70 N -1.74 -0.09 -0.31 1.61 -0.71 -1.04 -4.82 117.98 110.88 3h9s s PHE 70 Ca 0.58 -0.35 -0.03 0.00 -1.04 0.00 0.00 56.93 56.09 3h9s s PHE 70 Cb -0.19 0.61 0.11 0.00 -1.21 0.00 0.00 43.02 42.34 3h9s s PHE 70 CO 0.25 -1.19 0.15 0.99 -1.34 0.00 0.00 175.22 174.07 3h9s s THR 71 N -3.94 0.15 0.52 -4.49 2.01 -1.26 -1.61 115.64 107.02 3h9s s THR 71 Ca 0.13 -1.10 -0.19 0.00 0.31 0.00 0.00 61.69 60.84 3h9s s THR 71 Cb -0.05 -1.13 -0.07 0.00 0.01 0.00 0.00 72.50 71.26 3h9s s THR 71 CO 0.07 -0.78 1.06 -2.16 -0.69 0.00 0.00 174.62 172.12 3h9s s PRO 72 N 1.77 3.62 0.42 4.92 0.04 -1.26 -4.77 135.00 139.73 3h9s s PRO 72 Ca 0.11 1.37 0.03 0.00 0.04 0.00 0.00 61.00 62.56 3h9s s PRO 72 Cb -0.18 -2.07 -0.03 0.00 0.04 0.00 0.00 34.50 32.27 3h9s s PRO 72 CO -0.26 -0.59 0.09 0.95 0.04 0.00 0.00 177.00 177.23 3h9s s THR 73 N -2.04 0.85 0.16 1.26 -4.23 -1.26 -1.04 115.64 109.34 3h9s s THR 73 Ca 0.67 -2.00 -0.10 0.00 -1.18 0.00 0.00 61.69 59.09 3h9s s THR 73 Cb -0.18 -2.39 0.01 0.00 1.34 0.00 0.00 72.50 71.28 3h9s s THR 73 CO 0.25 0.00 1.55 -0.33 -0.54 0.00 0.00 174.62 175.55 3h9s h GLU 74 N 1.74 0.99 0.13 3.99 5.08 -1.97 -3.35 114.58 121.19 3h9s h GLU 74 Ca -0.38 -0.43 -0.30 0.00 -1.00 0.00 0.00 59.36 57.25 3h9s h GLU 74 Cb 1.28 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.49 3h9s h GLU 74 CO 0.63 1.10 -1.45 1.57 -1.00 0.00 0.00 179.01 179.86 3h9s h LYS 75 N 0.86 0.27 -6.39 2.33 2.10 -2.03 -3.47 116.57 110.24 3h9s h LYS 75 Ca 0.11 -0.46 -0.54 0.00 -2.00 0.00 0.00 60.65 57.76 3h9s h LYS 75 Cb 0.80 0.17 -0.00 0.00 -0.90 0.00 0.00 32.23 32.30 3h9s h LYS 75 CO 0.07 1.15 0.74 -0.51 -2.00 0.00 0.00 179.45 178.90 3h9s s ASP 76 N -7.05 6.95 -0.21 7.07 1.01 -1.26 -5.01 116.67 118.18 3h9s s ASP 76 Ca -0.08 2.03 -0.06 0.00 0.71 0.00 0.00 52.55 55.15 3h9s s ASP 76 Cb 0.07 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.40 3h9s s ASP 76 CO 0.86 -0.63 0.04 -1.61 0.21 0.00 0.00 175.17 174.05 3h9s s GLU 77 N 2.00 3.73 0.16 8.23 2.02 -1.26 -4.71 118.70 128.87 3h9s s GLU 77 Ca 0.61 -0.46 0.08 0.00 0.02 0.00 0.00 54.97 55.21 3h9s s GLU 77 Cb -0.30 -3.20 -0.04 0.00 0.10 0.00 0.00 34.13 30.70 3h9s s GLU 77 CO 0.26 0.02 -0.04 0.71 0.02 0.00 0.00 175.26 176.23 3h9s s TYR 78 N 1.03 2.78 0.29 1.61 1.51 -1.26 -0.02 117.35 123.28 3h9s s TYR 78 Ca 0.03 -0.16 -0.13 0.00 -1.01 0.00 0.00 57.07 55.81 3h9s s TYR 78 Cb -0.14 -1.37 0.01 0.00 -0.11 0.00 0.00 41.96 40.34 3h9s s TYR 78 CO 0.03 0.50 0.57 0.00 -1.11 0.00 0.00 175.55 175.53 3h9s s ALA 79 N -1.61 -0.32 -0.03 3.71 0.00 -0.85 0.05 121.76 122.71 3h9s s ALA 79 Ca 0.26 -0.87 0.03 0.00 0.00 0.00 0.00 51.96 51.38 3h9s s ALA 79 Cb -0.10 0.99 0.00 0.00 0.00 0.00 0.00 23.12 24.01 3h9s s ALA 79 CO 0.17 -0.90 -0.12 0.00 0.00 0.00 0.00 175.76 174.91 3h9s s ARG 81 N 0.12 3.21 -0.04 0.00 3.52 0.49 -1.83 118.95 124.42 3h9s s ARG 81 Ca -0.03 -0.74 0.06 0.00 -0.13 0.00 0.00 55.73 54.88 3h9s s ARG 81 Cb -0.09 -2.65 -0.01 0.00 -1.56 0.00 0.00 34.95 30.63 3h9s s ARG 81 CO 0.01 -0.02 -0.21 0.08 -0.81 0.00 0.00 175.30 174.35 3h9s s VAL 82 N 0.90 1.72 0.02 7.11 1.01 0.22 -0.19 120.40 131.18 3h9s s VAL 82 Ca -0.04 -0.90 0.04 0.00 0.00 0.00 0.00 61.98 61.09 3h9s s VAL 82 Cb -0.15 -1.45 -0.02 0.00 0.00 0.00 0.00 36.38 34.76 3h9s s VAL 82 CO -0.01 0.49 -0.12 0.21 0.00 0.00 0.00 175.10 175.66 3h9s s ASN 83 N -0.21 1.44 -0.19 3.32 2.47 0.15 -0.51 114.94 121.41 3h9s s ASN 83 Ca 0.00 -0.35 -0.29 0.00 0.42 0.00 0.00 52.86 52.64 3h9s s ASN 83 Cb -0.11 -0.11 0.14 0.00 -1.45 0.00 0.00 41.25 39.71 3h9s s ASN 83 CO 0.02 0.06 1.07 -2.28 -3.72 0.00 0.00 177.10 172.24 3h9s s HIS 84 N -0.62 -0.32 0.66 0.43 5.65 -1.26 -0.83 115.29 119.00 3h9s s HIS 84 Ca 0.02 0.57 0.33 0.00 0.25 0.00 0.00 55.06 56.23 3h9s s HIS 84 Cb -0.06 0.45 1.80 0.00 -1.18 0.00 0.00 32.58 33.59 3h9s s HIS 84 CO 0.00 -0.28 2.03 -0.39 -0.65 0.00 0.00 174.74 175.45 3h9s h VAL 85 N 2.57 0.03 0.00 0.89 -1.51 -1.94 -2.14 116.25 114.15 3h9s h VAL 85 Ca -0.18 0.00 -0.09 0.00 -1.23 0.00 0.00 66.70 65.21 3h9s h VAL 85 Cb 1.17 0.74 -0.01 0.00 -2.13 0.00 0.00 31.29 31.06 3h9s h VAL 85 CO 0.28 0.00 -0.53 0.71 -1.23 0.00 0.00 177.57 176.80 3h9s h THR 86 N 0.00 0.60 -3.31 7.19 1.35 -1.92 -3.44 112.91 113.38 3h9s h THR 86 Ca 0.01 -1.88 -0.59 0.00 -0.55 0.00 0.00 66.41 63.40 3h9s h THR 86 Cb 0.53 2.25 -0.08 0.00 -1.73 0.00 0.00 68.15 69.12 3h9s h THR 86 CO -0.00 0.34 0.39 -0.76 -0.25 0.00 0.00 175.52 175.24 3h9s s LEU 87 N -6.28 4.14 0.56 3.87 1.43 -0.81 -4.97 118.68 116.62 3h9s s LEU 87 Ca 0.04 1.08 0.27 0.00 -1.03 0.00 0.00 54.13 54.49 3h9s s LEU 87 Cb 0.07 -3.18 1.62 0.00 0.03 0.00 0.00 46.19 44.73 3h9s s LEU 87 CO 0.74 -0.42 2.18 0.77 0.23 0.00 0.00 176.35 179.84 3h9s h SER 88 N 7.47 0.00 -5.06 2.29 4.64 -1.86 -3.44 113.55 117.60 3h9s h SER 88 Ca -0.27 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 60.96 3h9s h SER 88 Cb 1.12 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 63.04 3h9s h SER 88 CO 0.84 0.05 -0.25 -1.10 -0.87 0.00 0.00 176.83 175.50 3h9s s GLN 89 N -4.55 0.82 0.60 4.77 -0.21 -1.26 -5.15 119.66 114.67 3h9s s GLN 89 Ca -0.04 -0.53 -0.19 0.00 0.02 0.00 0.00 55.36 54.62 3h9s s GLN 89 Cb 0.15 0.35 -0.04 0.00 1.00 0.00 0.00 33.01 34.47 3h9s s GLN 89 CO 0.58 -0.26 1.16 -2.30 -2.12 0.00 0.00 175.29 172.34 3h9s n PRO 90 N 0.53 1.15 -4.61 2.91 -0.02 -1.26 -4.97 135.00 128.74 3h9s n PRO 90 Ca -0.18 0.44 -0.33 0.00 -2.02 0.00 0.00 63.50 61.40 3h9s n PRO 90 Cb 0.60 -2.37 -0.13 0.00 -0.02 0.00 0.00 33.50 31.58 3h9s n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3h9s s LYS 91 N -2.96 3.28 -0.16 -0.52 2.20 0.33 -4.93 119.74 116.98 3h9s s LYS 91 Ca 0.77 -0.59 -0.01 0.00 -0.36 0.00 0.00 55.97 55.78 3h9s s LYS 91 Cb -0.41 -2.71 -0.01 0.00 -1.51 0.00 0.00 37.83 33.19 3h9s s LYS 91 CO 0.46 0.37 -0.11 0.42 -0.36 0.00 0.00 175.35 176.12 3h9s s ILE 92 N -0.01 3.01 -0.25 5.43 -1.09 -1.26 -0.61 121.20 126.41 3h9s s ILE 92 Ca -0.01 -0.65 0.00 0.00 -2.23 0.00 0.00 60.65 57.76 3h9s s ILE 92 Cb -0.14 -2.30 0.04 0.00 -1.58 0.00 0.00 42.46 38.48 3h9s s ILE 92 CO 0.03 0.49 -0.09 -0.69 -1.23 0.00 0.00 174.94 173.46 3h9s s VAL 93 N 0.83 2.53 0.37 2.92 1.01 -0.76 -4.96 120.40 122.34 3h9s s VAL 93 Ca -0.04 -1.26 -0.26 0.00 0.00 0.00 0.00 61.98 60.42 3h9s s VAL 93 Cb -0.15 -2.34 -0.09 0.00 0.00 0.00 0.00 36.38 33.80 3h9s s VAL 93 CO 0.01 0.14 1.14 -0.54 0.00 0.00 0.00 175.10 175.85 3h9s s LYS 94 N 1.24 4.23 -0.44 2.72 1.02 -1.26 -0.91 119.74 126.33 3h9s s LYS 94 Ca -0.03 1.80 -0.28 0.00 0.02 0.00 0.00 55.97 57.48 3h9s s LYS 94 Cb -0.18 -2.79 -0.01 0.00 -0.52 0.00 0.00 37.83 34.33 3h9s s LYS 94 CO -0.06 -0.16 1.70 -0.46 -0.92 0.00 0.00 175.35 175.46 3h9s s TRP 95 N -1.38 1.93 -0.12 3.18 -0.00 0.11 -4.89 118.94 117.77 3h9s s TRP 95 Ca 0.54 0.66 -0.27 0.00 -0.00 0.00 0.00 56.10 57.02 3h9s s TRP 95 Cb -0.30 -4.18 -0.02 0.00 -0.00 0.00 0.00 33.47 28.97 3h9s s TRP 95 CO 0.38 -2.50 0.91 0.34 -0.00 0.00 0.00 176.95 176.08 3h9s s ASP 96 N 6.02 7.12 0.24 5.86 2.15 -1.26 -4.72 116.67 132.08 3h9s s ASP 96 Ca 0.70 1.38 -0.02 0.00 0.43 0.00 0.00 52.55 55.04 3h9s s ASP 96 Cb -0.17 -2.50 0.27 0.00 -0.30 0.00 0.00 42.92 40.21 3h9s s ASP 96 CO 0.29 -0.38 1.65 0.03 -0.17 0.00 0.00 175.17 176.60 3h9s h ARG 97 N 7.12 0.64 -2.01 4.34 3.08 -1.94 -3.13 114.38 122.48 3h9s h ARG 97 Ca -0.32 -0.26 -0.70 0.00 0.07 0.00 0.00 59.98 58.76 3h9s h ARG 97 Cb 1.15 -0.03 -0.25 0.00 0.08 0.00 0.00 29.97 30.93 3h9s h ARG 97 CO 0.83 0.84 0.91 -0.40 -1.07 0.00 0.00 179.97 181.08 3h9s n ASP 98 N -4.10 7.27 0.00 7.04 5.75 -1.26 -4.80 116.55 126.45 3h9s n ASP 98 Ca -0.00 -3.68 0.00 0.00 -0.01 0.00 0.00 54.79 51.10 3h9s n ASP 98 Cb 0.44 -1.11 0.00 0.00 -1.03 0.00 0.00 41.12 39.41 3h9s n ASP 98 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32