#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dhj s ILE 1 N 0.00 0.48 -0.01 3.17 2.07 -1.26 -5.15 121.20 120.49 3dhj s ILE 1 Ca 0.00 -0.84 0.01 0.00 -1.41 0.00 0.00 60.65 58.41 3dhj s ILE 1 Cb 0.00 -0.52 0.01 0.00 0.13 0.00 0.00 42.46 42.08 3dhj s ILE 1 CO 0.00 -0.26 -0.02 0.00 -1.91 0.00 0.00 174.94 172.75 3dhj s GLN 2 N -1.18 0.28 -0.03 3.50 -2.07 -1.26 -4.30 119.66 114.60 3dhj s GLN 2 Ca -0.07 -0.06 -0.00 0.00 -1.82 0.00 0.00 55.36 53.40 3dhj s GLN 2 Cb -0.08 -0.32 0.03 0.00 -1.09 0.00 0.00 33.01 31.55 3dhj s GLN 2 CO 0.00 0.01 0.04 1.03 -1.32 0.00 0.00 175.29 175.05 3dhj s ARG 3 N 0.24 -0.04 0.23 9.60 0.52 -0.15 -4.94 118.95 124.41 3dhj s ARG 3 Ca -0.02 0.23 -0.30 0.00 -0.52 0.00 0.00 55.73 55.12 3dhj s ARG 3 Cb -0.05 -0.29 -0.09 0.00 0.52 0.00 0.00 34.95 35.04 3dhj s ARG 3 CO -0.01 -0.20 1.18 0.99 0.02 0.00 0.00 175.30 177.29 3dhj s THR 4 N 1.28 3.46 0.46 0.02 2.01 -1.26 -2.01 115.64 119.60 3dhj s THR 4 Ca -0.07 1.32 -0.23 0.00 0.31 0.00 0.00 61.69 63.02 3dhj s THR 4 Cb -0.13 -3.84 -0.07 0.00 0.01 0.00 0.00 72.50 68.47 3dhj s THR 4 CO -0.03 0.25 1.19 -2.16 -0.69 0.00 0.00 174.62 173.18 3dhj s PRO 5 N -0.75 3.71 0.05 4.92 0.04 -1.26 -4.57 135.00 137.13 3dhj s PRO 5 Ca 0.50 1.83 -0.19 0.00 0.04 0.00 0.00 61.00 63.18 3dhj s PRO 5 Cb -0.33 -2.41 -0.06 0.00 0.04 0.00 0.00 34.50 31.74 3dhj s PRO 5 CO 0.39 -0.61 0.57 0.21 0.04 0.00 0.00 177.00 177.61 3dhj s LYS 6 N -2.69 4.22 -0.13 4.56 2.20 0.20 -4.88 119.74 123.23 3dhj s LYS 6 Ca 0.64 0.72 0.01 0.00 -0.36 0.00 0.00 55.97 56.97 3dhj s LYS 6 Cb -0.30 -3.27 0.02 0.00 -1.51 0.00 0.00 37.83 32.77 3dhj s LYS 6 CO 0.36 0.56 -0.13 0.42 -0.36 0.00 0.00 175.35 176.20 3dhj s ILE 7 N -0.83 1.44 -0.05 5.43 1.01 -1.26 -0.38 121.20 126.56 3dhj s ILE 7 Ca 0.29 -0.57 0.04 0.00 0.00 0.00 0.00 60.65 60.42 3dhj s ILE 7 Cb -0.19 -1.36 -0.00 0.00 0.01 0.00 0.00 42.46 40.92 3dhj s ILE 7 CO 0.18 0.43 -0.18 -1.10 0.00 0.00 0.00 174.94 174.28 3dhj s GLN 8 N 1.38 1.94 -0.12 2.79 -0.21 -0.45 -4.98 119.66 120.00 3dhj s GLN 8 Ca 0.01 -0.64 0.02 0.00 0.02 0.00 0.00 55.36 54.78 3dhj s GLN 8 Cb -0.13 -1.65 0.01 0.00 1.00 0.00 0.00 33.01 32.24 3dhj s GLN 8 CO -0.07 0.23 -0.17 0.08 -2.12 0.00 0.00 175.29 173.23 3dhj s VAL 9 N 0.11 1.66 0.26 1.09 1.01 -1.26 0.09 120.40 123.36 3dhj s VAL 9 Ca -0.06 -0.73 -0.19 0.00 0.00 0.00 0.00 61.98 60.99 3dhj s VAL 9 Cb -0.13 -1.50 0.02 0.00 0.00 0.00 0.00 36.38 34.77 3dhj s VAL 9 CO 0.03 0.47 0.66 -0.72 0.00 0.00 0.00 175.10 175.54 3dhj s TYR 10 N 0.99 -0.11 0.16 5.22 1.13 -0.74 -4.57 117.35 119.42 3dhj s TYR 10 Ca -0.06 -0.31 0.10 0.00 -1.41 0.00 0.00 57.07 55.39 3dhj s TYR 10 Cb -0.15 0.59 -0.04 0.00 -1.10 0.00 0.00 41.96 41.26 3dhj s TYR 10 CO -0.03 -1.15 -0.22 -1.54 -2.51 0.00 0.00 175.55 170.11 3dhj s SER 11 N -2.92 2.97 -0.05 -0.18 1.04 -1.06 -0.79 113.70 112.70 3dhj s SER 11 Ca 0.12 -0.82 -0.14 0.00 0.48 0.00 0.00 55.95 55.59 3dhj s SER 11 Cb -0.04 -0.19 0.03 0.00 0.10 0.00 0.00 66.02 65.91 3dhj s SER 11 CO 0.05 0.06 0.33 -0.13 0.98 0.00 0.00 173.24 174.53 3dhj s ARG 12 N -2.51 0.58 -0.16 4.02 1.81 -0.79 -4.99 118.95 116.92 3dhj s ARG 12 Ca 0.15 0.04 -0.05 0.00 -1.72 0.00 0.00 55.73 54.15 3dhj s ARG 12 Cb -0.08 0.26 -0.03 0.00 -0.45 0.00 0.00 34.95 34.65 3dhj s ARG 12 CO 0.07 -0.14 0.01 -1.01 -0.68 0.00 0.00 175.30 173.56 3dhj s HIS 13 N -0.81 3.15 0.35 -0.53 3.76 -1.26 -0.70 115.29 119.25 3dhj s HIS 13 Ca -0.09 -0.07 -0.28 0.00 -0.15 0.00 0.00 55.06 54.47 3dhj s HIS 13 Cb -0.04 -2.00 -0.10 0.00 1.11 0.00 0.00 32.58 31.55 3dhj s HIS 13 CO 0.03 0.11 1.32 -1.25 -0.85 0.00 0.00 174.74 174.09 3dhj s PRO 14 N 0.25 4.26 0.39 8.40 0.04 -1.26 -4.89 135.00 142.19 3dhj s PRO 14 Ca 0.01 2.23 0.16 0.00 0.04 0.00 0.00 61.00 63.44 3dhj s PRO 14 Cb -0.13 -3.00 0.82 0.00 0.04 0.00 0.00 34.50 32.23 3dhj s PRO 14 CO 0.02 -0.27 1.84 0.00 0.04 0.00 0.00 177.00 178.62 3dhj h ALA 15 N 3.21 1.26 -0.00 8.56 0.00 -1.97 -1.83 119.26 128.50 3dhj h ALA 15 Ca -0.49 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.11 3dhj h ALA 15 Cb 1.23 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3dhj h ALA 15 CO 0.65 0.43 -0.07 0.39 0.00 0.00 0.00 179.25 180.64 3dhj n GLU 16 N -3.88 0.11 -3.05 0.00 1.02 -1.26 -4.19 120.64 109.39 3dhj n GLU 16 Ca -0.01 -0.02 -0.14 0.00 -0.02 0.00 0.00 57.16 56.97 3dhj n GLU 16 Cb 0.41 -1.50 -0.04 0.00 -0.02 0.00 0.00 31.44 30.29 3dhj n GLU 16 CO 0.00 0.00 0.00 1.21 1.18 0.00 0.00 177.13 179.52 3dhj s ASN 17 N -2.90 -0.17 0.49 1.62 2.47 -0.71 -5.02 114.94 110.72 3dhj s ASN 17 Ca 0.17 -2.29 0.32 0.00 0.42 0.00 0.00 52.86 51.49 3dhj s ASN 17 Cb 0.19 0.88 1.45 0.00 -1.45 0.00 0.00 41.25 42.31 3dhj s ASN 17 CO 0.54 -0.11 1.97 1.23 -3.72 0.00 0.00 177.10 177.01 3dhj h GLY 18 N 5.35 0.00 2.00 1.21 0.00 -1.68 -2.02 103.07 107.94 3dhj h GLY 18 Ca 0.15 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.41 3dhj h GLY 18 CO 0.17 0.00 -0.34 0.50 0.00 0.00 0.00 176.54 176.87 3dhj h LYS 19 N 0.00 0.00 -6.29 4.80 1.57 -1.95 -3.44 116.57 111.25 3dhj h LYS 19 Ca 0.00 0.00 -0.56 0.00 -1.87 0.00 0.00 60.65 58.22 3dhj h LYS 19 Cb 0.36 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.63 3dhj h LYS 19 CO 0.00 0.34 -0.07 -1.54 -0.57 0.00 0.00 179.45 177.61 3dhj s SER 20 N -6.34 6.89 -0.03 0.86 1.04 -0.76 -5.08 113.70 110.28 3dhj s SER 20 Ca 0.03 1.12 0.04 0.00 0.48 0.00 0.00 55.95 57.63 3dhj s SER 20 Cb 0.08 -2.31 -0.00 0.00 0.10 0.00 0.00 66.02 63.89 3dhj s SER 20 CO 0.70 0.16 -0.16 0.21 0.98 0.00 0.00 173.24 175.13 3dhj s ASN 21 N -1.53 1.99 -0.05 7.02 3.04 -1.26 -4.11 114.94 120.03 3dhj s ASN 21 Ca 0.35 -0.32 0.05 0.00 0.04 0.00 0.00 52.86 52.98 3dhj s ASN 21 Cb -0.16 -0.48 -0.01 0.00 -1.54 0.00 0.00 41.25 39.06 3dhj s ASN 21 CO 0.19 0.15 -0.22 -0.36 -3.04 0.00 0.00 177.10 173.82 3dhj s PHE 22 N -0.03 2.15 -0.21 0.43 0.08 0.12 -0.62 117.98 119.89 3dhj s PHE 22 Ca -0.01 -0.64 -0.15 0.00 0.12 0.00 0.00 56.93 56.24 3dhj s PHE 22 Cb -0.10 -1.42 -0.04 0.00 -0.57 0.00 0.00 43.02 40.89 3dhj s PHE 22 CO 0.01 -0.21 0.35 -1.17 -0.10 0.00 0.00 175.22 174.10 3dhj s LEU 23 N -0.05 4.14 -0.05 -0.37 2.96 0.03 -1.88 118.68 123.45 3dhj s LEU 23 Ca -0.04 0.41 0.05 0.00 -0.22 0.00 0.00 54.13 54.33 3dhj s LEU 23 Cb -0.13 -2.42 -0.02 0.00 0.50 0.00 0.00 46.19 44.12 3dhj s LEU 23 CO 0.03 -0.05 -0.20 0.20 -1.32 0.00 0.00 176.35 175.01 3dhj s ASN 24 N 1.09 3.52 -0.23 3.68 -0.87 0.03 -1.70 114.94 120.45 3dhj s ASN 24 Ca 0.16 -0.36 0.02 0.00 -1.57 0.00 0.00 52.86 51.11 3dhj s ASN 24 Cb -0.15 -0.76 0.05 0.00 -0.02 0.00 0.00 41.25 40.37 3dhj s ASN 24 CO 0.07 0.30 -0.10 0.00 -2.57 0.00 0.00 177.10 174.80 3dhj s TYR 26 N 1.28 3.21 -0.26 0.00 5.04 0.11 -0.94 117.35 125.79 3dhj s TYR 26 Ca -0.04 -0.66 -0.02 0.00 -2.44 0.00 0.00 57.07 53.90 3dhj s TYR 26 Cb -0.18 -2.41 0.03 0.00 0.35 0.00 0.00 41.96 39.75 3dhj s TYR 26 CO -0.07 -0.51 -0.03 0.08 -1.34 0.00 0.00 175.55 173.67 3dhj s VAL 27 N 1.61 3.05 0.05 3.14 1.01 0.41 -1.34 120.40 128.34 3dhj s VAL 27 Ca 0.04 -1.00 0.05 0.00 0.00 0.00 0.00 61.98 61.06 3dhj s VAL 27 Cb -0.18 -2.57 -0.02 0.00 0.00 0.00 0.00 36.38 33.61 3dhj s VAL 27 CO 0.07 0.16 -0.13 -0.94 0.00 0.00 0.00 175.10 174.26 3dhj s SER 28 N 1.35 1.53 -0.58 3.32 1.04 0.49 -0.34 113.70 120.52 3dhj s SER 28 Ca 0.00 -0.52 0.00 0.00 0.48 0.00 0.00 55.95 55.91 3dhj s SER 28 Cb -0.17 -0.06 0.00 0.00 0.10 0.00 0.00 66.02 65.89 3dhj s SER 28 CO -0.03 -0.04 0.00 0.61 0.98 0.00 0.00 173.24 174.76 3dhj n GLY 29 N 1.62 0.26 3.91 7.32 0.00 -0.26 -0.63 105.19 117.41 3dhj n GLY 29 Ca -0.20 -0.65 -0.30 0.00 0.00 0.00 0.00 46.02 44.88 3dhj n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3dhj s PHE 30 N -2.30 3.48 -0.22 1.61 -0.71 -1.02 -4.60 117.98 114.22 3dhj s PHE 30 Ca 0.00 0.42 -0.18 0.00 -1.04 0.00 0.00 56.93 56.13 3dhj s PHE 30 Cb 0.00 -1.91 0.06 0.00 -1.21 0.00 0.00 43.02 39.96 3dhj s PHE 30 CO 0.00 0.43 0.57 -1.58 -1.34 0.00 0.00 175.22 173.30 3dhj s HIS 31 N -1.73 -0.70 1.21 3.49 2.46 -0.85 -0.80 115.29 118.37 3dhj s HIS 31 Ca 0.39 1.60 -0.20 0.00 0.47 0.00 0.00 55.06 57.33 3dhj s HIS 31 Cb -0.12 0.29 0.29 0.00 -0.13 0.00 0.00 32.58 32.91 3dhj s HIS 31 CO 0.27 -0.35 1.11 -1.25 -2.47 0.00 0.00 174.74 172.06 3dhj s PRO 32 N 0.67 -1.30 0.39 2.88 0.04 -1.26 -0.98 135.00 135.43 3dhj s PRO 32 Ca -0.03 -0.09 0.26 0.00 0.04 0.00 0.00 61.00 61.18 3dhj s PRO 32 Cb -0.05 -1.59 0.77 0.00 0.04 0.00 0.00 34.50 33.68 3dhj s PRO 32 CO -0.04 -3.76 1.75 0.66 0.04 0.00 0.00 177.00 175.65 3dhj h SER 33 N -2.61 0.00 -2.61 6.66 4.64 -1.93 -3.45 113.55 114.25 3dhj h SER 33 Ca -0.44 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.33 3dhj h SER 33 Cb 1.29 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 63.45 3dhj h SER 33 CO 0.33 0.00 0.88 0.47 -0.87 0.00 0.00 176.83 177.64 3dhj n ASP 34 N -2.80 3.54 -3.56 4.97 8.00 -1.26 -4.94 116.55 120.51 3dhj n ASP 34 Ca 0.03 1.09 -0.07 0.00 0.71 0.00 0.00 54.79 56.55 3dhj n ASP 34 Cb 0.42 -1.51 -0.03 0.00 -0.02 0.00 0.00 41.12 39.98 3dhj n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3dhj s ILE 35 N 0.79 0.00 -0.07 0.53 2.07 -1.26 -4.62 121.20 118.64 3dhj s ILE 35 Ca 0.74 0.00 0.00 0.00 -1.41 0.00 0.00 60.65 59.98 3dhj s ILE 35 Cb -0.58 -1.00 0.02 0.00 0.13 0.00 0.00 42.46 41.03 3dhj s ILE 35 CO 0.38 0.00 -0.05 -0.70 -1.91 0.00 0.00 174.94 172.66 3dhj s GLU 36 N -2.33 1.10 -0.05 3.50 2.12 -0.92 -5.02 118.70 117.10 3dhj s GLU 36 Ca 0.05 -0.14 -0.00 0.00 0.36 0.00 0.00 54.97 55.24 3dhj s GLU 36 Cb -0.01 -1.17 0.03 0.00 0.26 0.00 0.00 34.13 33.24 3dhj s GLU 36 CO -0.05 -0.17 -0.02 0.08 -0.54 0.00 0.00 175.26 174.56 3dhj s VAL 37 N 1.35 0.41 0.07 3.70 1.01 -1.26 -0.95 120.40 124.73 3dhj s VAL 37 Ca -0.03 0.02 0.06 0.00 0.00 0.00 0.00 61.98 62.03 3dhj s VAL 37 Cb -0.14 -0.50 -0.03 0.00 0.00 0.00 0.00 36.38 35.71 3dhj s VAL 37 CO -0.03 0.23 -0.15 -1.81 0.00 0.00 0.00 175.10 173.34 3dhj s ASP 38 N 1.42 1.83 -0.02 3.32 1.01 -0.19 -5.00 116.67 119.04 3dhj s ASP 38 Ca -0.03 -0.62 -0.13 0.00 0.71 0.00 0.00 52.55 52.47 3dhj s ASP 38 Cb -0.13 -0.07 -0.05 0.00 1.01 0.00 0.00 42.92 43.68 3dhj s ASP 38 CO -0.03 -0.05 0.36 -0.76 0.21 0.00 0.00 175.17 174.91 3dhj s LEU 39 N -1.74 4.46 0.03 1.23 1.43 -1.26 -0.58 118.68 122.25 3dhj s LEU 39 Ca -0.00 0.87 0.08 0.00 -1.03 0.00 0.00 54.13 54.05 3dhj s LEU 39 Cb -0.10 -2.50 -0.03 0.00 0.03 0.00 0.00 46.19 43.60 3dhj s LEU 39 CO 0.03 0.33 -0.22 -0.76 0.23 0.00 0.00 176.35 175.96 3dhj s LEU 40 N -1.02 2.39 -0.18 1.79 1.43 0.93 -0.16 118.68 123.86 3dhj s LEU 40 Ca 0.22 -0.49 0.01 0.00 -1.03 0.00 0.00 54.13 52.85 3dhj s LEU 40 Cb -0.16 -1.41 0.02 0.00 0.03 0.00 0.00 46.19 44.68 3dhj s LEU 40 CO 0.12 0.27 -0.19 -0.75 0.23 0.00 0.00 176.35 176.03 3dhj s LYS 41 N -1.25 2.85 -1.68 1.70 2.20 0.56 -2.18 119.74 121.94 3dhj s LYS 41 Ca 0.13 -0.83 -0.18 0.00 -0.36 0.00 0.00 55.97 54.73 3dhj s LYS 41 Cb -0.10 -2.53 0.15 0.00 -1.51 0.00 0.00 37.83 33.84 3dhj s LYS 41 CO 0.03 -0.24 0.83 0.09 -0.36 0.00 0.00 175.35 175.71 3dhj n ASN 42 N 4.63 -3.63 0.00 1.43 5.03 0.12 -1.01 115.26 121.82 3dhj n ASN 42 Ca -0.20 -0.97 0.00 0.00 0.87 0.00 0.00 54.58 54.28 3dhj n ASN 42 Cb 0.50 -2.96 0.00 0.00 -1.02 0.00 0.00 39.78 36.29 3dhj n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3dhj n GLY 43 N -1.44 1.20 3.73 7.41 0.00 -1.26 -5.01 105.19 109.82 3dhj n GLY 43 Ca 0.08 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.74 3dhj n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dhj s GLU 44 N -0.30 3.45 0.14 1.61 0.41 -0.18 -5.01 118.70 118.83 3dhj s GLU 44 Ca 0.00 -0.30 -0.33 0.00 -0.41 0.00 0.00 54.97 53.93 3dhj s GLU 44 Cb 0.00 -3.05 -0.12 0.00 -1.78 0.00 0.00 34.13 29.18 3dhj s GLU 44 CO 0.00 0.59 1.72 -2.13 -0.49 0.00 0.00 175.26 174.95 3dhj n ARG 45 N 2.54 2.53 -2.89 1.61 0.63 -1.26 -0.32 116.66 119.50 3dhj n ARG 45 Ca -0.18 0.92 -0.42 0.00 -0.92 0.00 0.00 57.85 57.24 3dhj n ARG 45 Cb 0.54 -2.75 -0.04 0.00 0.45 0.00 0.00 32.46 30.65 3dhj n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3dhj s ILE 46 N 1.79 4.78 0.08 5.15 1.01 0.77 -4.84 121.20 129.95 3dhj s ILE 46 Ca 0.80 1.39 -0.09 0.00 0.00 0.00 0.00 60.65 62.75 3dhj s ILE 46 Cb -0.57 -4.16 -0.25 0.00 0.01 0.00 0.00 42.46 37.49 3dhj s ILE 46 CO 0.37 -0.20 1.18 -0.33 0.00 0.00 0.00 174.94 175.96 3dhj h GLU 47 N 7.94 0.47 -4.33 2.79 5.08 -1.92 -3.41 114.58 121.20 3dhj h GLU 47 Ca -0.23 -0.62 -0.73 0.00 -1.00 0.00 0.00 59.36 56.77 3dhj h GLU 47 Cb 1.09 0.20 -0.26 0.00 0.50 0.00 0.00 28.75 30.29 3dhj h GLU 47 CO 0.89 1.25 -0.37 0.21 -1.00 0.00 0.00 179.01 179.99 3dhj s LYS 48 N -3.00 2.76 -0.23 2.33 2.20 -1.26 -5.00 119.74 117.55 3dhj s LYS 48 Ca -0.07 -1.51 0.02 0.00 -0.36 0.00 0.00 55.97 54.05 3dhj s LYS 48 Cb 0.07 -4.00 0.05 0.00 -1.51 0.00 0.00 37.83 32.45 3dhj s LYS 48 CO 0.90 -1.07 -0.09 0.08 -0.36 0.00 0.00 175.35 174.81 3dhj s VAL 49 N 1.51 1.80 -0.35 4.02 1.01 -1.26 -4.96 120.40 122.18 3dhj s VAL 49 Ca 0.04 -1.30 0.27 0.00 0.00 0.00 0.00 61.98 60.98 3dhj s VAL 49 Cb -0.25 -1.95 0.33 0.00 0.00 0.00 0.00 36.38 34.52 3dhj s VAL 49 CO 0.03 0.02 1.76 -0.33 0.00 0.00 0.00 175.10 176.58 3dhj h GLU 50 N 7.89 0.00 -3.82 2.72 5.08 -1.95 -3.44 114.58 121.07 3dhj h GLU 50 Ca -0.22 0.00 -0.40 0.00 -1.00 0.00 0.00 59.36 57.74 3dhj h GLU 50 Cb 1.07 0.00 -0.35 0.00 0.50 0.00 0.00 28.75 29.97 3dhj h GLU 50 CO 0.45 0.00 -0.76 -1.01 -1.00 0.00 0.00 179.01 176.69 3dhj s HIS 51 N -3.33 0.59 -0.31 4.33 3.76 -0.98 -5.06 115.29 114.29 3dhj s HIS 51 Ca 0.06 -0.13 -0.02 0.00 -0.15 0.00 0.00 55.06 54.82 3dhj s HIS 51 Cb 0.08 -0.64 0.12 0.00 1.11 0.00 0.00 32.58 33.25 3dhj s HIS 51 CO 0.59 -0.22 0.17 0.45 -0.85 0.00 0.00 174.74 174.88 3dhj s SER 52 N 1.33 3.20 -0.32 1.40 0.15 -1.26 -1.80 113.70 116.40 3dhj s SER 52 Ca -0.05 -1.59 -0.08 0.00 0.70 0.00 0.00 55.95 54.93 3dhj s SER 52 Cb -0.13 -0.31 0.01 0.00 -1.71 0.00 0.00 66.02 63.88 3dhj s SER 52 CO -0.02 -0.39 0.13 -1.81 1.20 0.00 0.00 173.24 172.35 3dhj s ASP 53 N 1.73 5.40 -0.11 5.45 1.01 -0.10 -4.97 116.67 125.08 3dhj s ASP 53 Ca 0.12 -0.78 -0.03 0.00 0.71 0.00 0.00 52.55 52.58 3dhj s ASP 53 Cb -0.18 -1.94 -0.03 0.00 1.01 0.00 0.00 42.92 41.77 3dhj s ASP 53 CO -0.23 -0.25 0.00 -0.22 0.21 0.00 0.00 175.17 174.68 3dhj s LEU 54 N 1.53 3.54 0.16 1.23 2.96 -1.26 -1.01 118.68 125.84 3dhj s LEU 54 Ca 0.02 0.08 -0.05 0.00 -0.22 0.00 0.00 54.13 53.96 3dhj s LEU 54 Cb -0.18 -1.83 -0.02 0.00 0.50 0.00 0.00 46.19 44.66 3dhj s LEU 54 CO 0.04 0.31 0.19 -0.94 -1.32 0.00 0.00 176.35 174.64 3dhj s SER 55 N -0.45 0.14 0.08 3.68 1.04 -0.24 -5.01 113.70 112.94 3dhj s SER 55 Ca 0.08 -1.08 0.02 0.00 0.48 0.00 0.00 55.95 55.45 3dhj s SER 55 Cb -0.12 0.39 -0.04 0.00 0.10 0.00 0.00 66.02 66.35 3dhj s SER 55 CO 0.02 -0.85 -0.07 0.72 0.98 0.00 0.00 173.24 174.05 3dhj s PHE 56 N -4.03 0.80 0.51 5.02 -0.71 -1.26 -0.61 117.98 117.70 3dhj s PHE 56 Ca 0.23 -0.80 0.07 0.00 -1.04 0.00 0.00 56.93 55.40 3dhj s PHE 56 Cb 0.05 -0.47 0.04 0.00 -1.21 0.00 0.00 43.02 41.42 3dhj s PHE 56 CO 0.03 -0.14 0.51 -1.54 -1.34 0.00 0.00 175.22 172.74 3dhj s SER 57 N -2.59 4.92 0.41 1.98 1.04 -0.22 -4.98 113.70 114.25 3dhj s SER 57 Ca 0.05 -0.97 0.08 0.00 0.48 0.00 0.00 55.95 55.59 3dhj s SER 57 Cb 0.01 0.07 0.86 0.00 0.10 0.00 0.00 66.02 67.06 3dhj s SER 57 CO -0.03 -1.04 2.04 0.50 0.98 0.00 0.00 173.24 175.69 3dhj h LYS 58 N 0.66 0.55 -0.50 4.02 3.64 -2.02 0.57 116.57 123.49 3dhj h LYS 58 Ca -0.36 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 3dhj h LYS 58 Cb 1.29 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.98 3dhj h LYS 58 CO 0.52 0.37 0.00 -0.40 -2.27 0.00 0.00 179.45 177.67 3dhj n ASP 59 N -4.47 2.48 0.00 4.20 5.75 -1.26 -4.89 116.55 118.35 3dhj n ASP 59 Ca 0.05 -2.13 0.00 0.00 -0.01 0.00 0.00 54.79 52.69 3dhj n ASP 59 Cb 0.11 -0.35 0.00 0.00 -1.03 0.00 0.00 41.12 39.85 3dhj n ASP 59 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3dhj s SER 61 N -2.17 6.06 0.10 0.00 0.01 -1.26 -4.77 113.70 111.67 3dhj s SER 61 Ca 0.00 2.41 0.03 0.00 1.31 0.00 0.00 55.95 59.70 3dhj s SER 61 Cb 0.00 -2.61 -0.04 0.00 0.21 0.00 0.00 66.02 63.58 3dhj s SER 61 CO 0.00 -1.00 0.11 -0.36 0.41 0.00 0.00 173.24 172.40 3dhj s PHE 62 N -1.47 3.21 -0.04 2.43 0.40 0.02 -1.06 117.98 121.46 3dhj s PHE 62 Ca 0.64 0.07 0.00 0.00 -0.60 0.00 0.00 56.93 57.04 3dhj s PHE 62 Cb -0.31 -1.61 0.03 0.00 0.51 0.00 0.00 43.02 41.64 3dhj s PHE 62 CO 0.38 0.53 -0.01 0.71 0.70 0.00 0.00 175.22 177.52 3dhj s TYR 63 N -1.50 0.51 -0.10 0.36 2.02 0.22 -1.10 117.35 117.76 3dhj s TYR 63 Ca 0.30 -0.09 0.00 0.00 -0.37 0.00 0.00 57.07 56.91 3dhj s TYR 63 Cb -0.12 -0.55 0.02 0.00 -0.40 0.00 0.00 41.96 40.91 3dhj s TYR 63 CO 0.23 -0.18 -0.08 -1.17 -1.57 0.00 0.00 175.55 172.78 3dhj s LEU 64 N 1.14 1.23 -0.31 -1.29 2.96 0.54 -1.08 118.68 121.86 3dhj s LEU 64 Ca -0.08 -0.27 -0.09 0.00 -0.22 0.00 0.00 54.13 53.46 3dhj s LEU 64 Cb -0.14 -0.79 -0.00 0.00 0.50 0.00 0.00 46.19 45.77 3dhj s LEU 64 CO -0.02 -0.09 0.14 -0.22 -1.32 0.00 0.00 176.35 174.85 3dhj s LEU 65 N 1.49 4.11 -0.21 -0.68 2.96 -0.18 -0.44 118.68 125.73 3dhj s LEU 65 Ca 0.01 -0.59 0.01 0.00 -0.22 0.00 0.00 54.13 53.34 3dhj s LEU 65 Cb -0.13 -1.98 0.04 0.00 0.50 0.00 0.00 46.19 44.62 3dhj s LEU 65 CO -0.05 -0.21 -0.12 -0.47 -1.32 0.00 0.00 176.35 174.18 3dhj s TYR 66 N 1.59 2.71 0.08 5.38 5.04 -0.11 -0.93 117.35 131.11 3dhj s TYR 66 Ca 0.04 -1.81 -0.15 0.00 -2.44 0.00 0.00 57.07 52.72 3dhj s TYR 66 Cb -0.17 -1.77 0.03 0.00 0.35 0.00 0.00 41.96 40.39 3dhj s TYR 66 CO 0.06 -0.79 0.34 1.52 -1.34 0.00 0.00 175.55 175.34 3dhj s TYR 67 N 1.30 -0.14 -0.01 4.97 -0.85 -0.74 0.14 117.35 122.01 3dhj s TYR 67 Ca -0.02 -0.09 -0.29 0.00 -0.52 0.00 0.00 57.07 56.15 3dhj s TYR 67 Cb -0.17 0.16 0.08 0.00 0.38 0.00 0.00 41.96 42.41 3dhj s TYR 67 CO -0.08 -0.59 0.74 -0.08 -1.52 0.00 0.00 175.55 174.01 3dhj s THR 68 N -3.17 0.00 0.28 -3.49 -1.32 -0.69 -2.31 115.64 104.94 3dhj s THR 68 Ca -0.01 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.17 3dhj s THR 68 Cb 0.01 -1.00 -0.11 0.00 -1.51 0.00 0.00 72.50 69.89 3dhj s THR 68 CO -0.07 0.00 1.50 -0.70 -2.21 0.00 0.00 174.62 173.14 3dhj s GLU 69 N -1.99 4.20 0.14 7.08 2.12 -1.26 -0.79 118.70 128.20 3dhj s GLU 69 Ca -0.05 2.43 -0.12 0.00 0.36 0.00 0.00 54.97 57.59 3dhj s GLU 69 Cb -0.00 -3.06 0.01 0.00 0.26 0.00 0.00 34.13 31.33 3dhj s GLU 69 CO 0.01 -0.50 0.32 -0.59 -0.54 0.00 0.00 175.26 173.96 3dhj s PHE 70 N -0.14 0.14 -0.43 5.30 -0.71 0.21 -4.85 117.98 117.50 3dhj s PHE 70 Ca 0.60 -0.51 0.03 0.00 -1.04 0.00 0.00 56.93 56.01 3dhj s PHE 70 Cb -0.44 0.08 0.12 0.00 -1.21 0.00 0.00 43.02 41.56 3dhj s PHE 70 CO 0.47 -0.70 0.19 0.99 -1.34 0.00 0.00 175.22 174.83 3dhj s THR 71 N -3.89 1.85 0.51 -4.49 2.01 -1.26 -4.20 115.64 106.16 3dhj s THR 71 Ca 0.10 -2.59 -0.19 0.00 0.31 0.00 0.00 61.69 59.32 3dhj s THR 71 Cb 0.03 -2.32 -0.08 0.00 0.01 0.00 0.00 72.50 70.15 3dhj s THR 71 CO -0.06 -0.78 1.04 -2.16 -0.69 0.00 0.00 174.62 171.97 3dhj s PRO 72 N 0.44 3.72 0.25 4.92 0.04 -1.26 -5.06 135.00 138.05 3dhj s PRO 72 Ca 0.15 1.32 0.08 0.00 0.04 0.00 0.00 61.00 62.60 3dhj s PRO 72 Cb -0.23 -2.08 -0.05 0.00 0.04 0.00 0.00 34.50 32.17 3dhj s PRO 72 CO -0.05 -0.49 -0.13 0.95 0.04 0.00 0.00 177.00 177.32 3dhj s THR 73 N -2.08 1.89 0.58 1.26 -4.23 -1.26 -5.03 115.64 106.76 3dhj s THR 73 Ca 0.66 -2.23 0.28 0.00 -1.18 0.00 0.00 61.69 59.23 3dhj s THR 73 Cb -0.16 -2.25 0.38 0.00 1.34 0.00 0.00 72.50 71.80 3dhj s THR 73 CO 0.23 -0.44 1.99 -0.08 -0.54 0.00 0.00 174.62 175.78 3dhj h GLU 74 N 2.38 0.00 0.00 3.99 4.81 -2.03 -2.39 114.58 121.34 3dhj h GLU 74 Ca -0.39 0.00 -0.07 0.00 -0.13 0.00 0.00 59.36 58.77 3dhj h GLU 74 Cb 1.23 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.60 3dhj h GLU 74 CO 0.64 0.00 -0.45 1.57 -0.73 0.00 0.00 179.01 180.03 3dhj h LYS 75 N 0.00 0.00 -5.65 1.92 -0.00 -2.02 -3.45 116.57 107.37 3dhj h LYS 75 Ca 0.18 0.00 -0.60 0.00 -0.00 0.00 0.00 60.65 60.23 3dhj h LYS 75 Cb 0.90 0.00 -0.08 0.00 -0.00 0.00 0.00 32.23 33.04 3dhj h LYS 75 CO -0.00 0.27 -0.29 -0.51 -0.00 0.00 0.00 179.45 178.92 3dhj s ASP 76 N -6.23 6.54 -0.11 7.07 1.01 -0.90 -5.05 116.67 119.00 3dhj s ASP 76 Ca 0.04 0.64 -0.04 0.00 0.71 0.00 0.00 52.55 53.90 3dhj s ASP 76 Cb 0.07 -2.20 -0.04 0.00 1.01 0.00 0.00 42.92 41.76 3dhj s ASP 76 CO 0.73 0.16 0.04 -1.61 0.21 0.00 0.00 175.17 174.70 3dhj s GLU 77 N 0.03 3.25 0.14 8.23 2.02 -1.26 -4.72 118.70 126.39 3dhj s GLU 77 Ca 0.19 -0.34 0.07 0.00 0.02 0.00 0.00 54.97 54.91 3dhj s GLU 77 Cb -0.14 -2.94 -0.04 0.00 0.10 0.00 0.00 34.13 31.11 3dhj s GLU 77 CO 0.07 0.64 -0.17 0.71 0.02 0.00 0.00 175.26 176.53 3dhj s TYR 78 N -0.68 1.64 0.19 1.61 1.51 -1.26 0.12 117.35 120.47 3dhj s TYR 78 Ca 0.11 -0.50 -0.22 0.00 -1.01 0.00 0.00 57.07 55.46 3dhj s TYR 78 Cb -0.12 -0.84 0.05 0.00 -0.11 0.00 0.00 41.96 40.94 3dhj s TYR 78 CO 0.02 0.23 0.62 0.00 -1.11 0.00 0.00 175.55 175.32 3dhj s ALA 79 N -1.94 -1.42 -0.10 3.71 0.00 -0.93 -1.00 121.76 120.07 3dhj s ALA 79 Ca 0.11 0.20 0.03 0.00 0.00 0.00 0.00 51.96 52.30 3dhj s ALA 79 Cb -0.06 0.87 -0.01 0.00 0.00 0.00 0.00 23.12 23.92 3dhj s ALA 79 CO 0.05 -0.84 -0.20 0.00 0.00 0.00 0.00 175.76 174.76 3dhj s ARG 81 N 0.25 3.20 -0.07 0.00 3.52 0.25 -0.79 118.95 125.30 3dhj s ARG 81 Ca -0.14 -0.75 0.03 0.00 -0.13 0.00 0.00 55.73 54.74 3dhj s ARG 81 Cb -0.17 -2.64 0.01 0.00 -1.56 0.00 0.00 34.95 30.59 3dhj s ARG 81 CO 0.07 -0.03 -0.16 0.08 -0.81 0.00 0.00 175.30 174.45 3dhj s VAL 82 N 0.93 1.42 -0.07 7.11 1.01 0.17 -1.02 120.40 129.95 3dhj s VAL 82 Ca -0.03 -0.67 0.05 0.00 0.00 0.00 0.00 61.98 61.34 3dhj s VAL 82 Cb -0.15 -1.25 -0.01 0.00 0.00 0.00 0.00 36.38 34.97 3dhj s VAL 82 CO -0.02 0.42 -0.24 0.20 0.00 0.00 0.00 175.10 175.46 3dhj s ASN 83 N 0.40 2.97 0.11 3.32 0.01 -0.12 -0.24 114.94 121.38 3dhj s ASN 83 Ca -0.12 -0.51 -0.16 0.00 -0.71 0.00 0.00 52.86 51.36 3dhj s ASN 83 Cb -0.15 -0.97 0.03 0.00 0.41 0.00 0.00 41.25 40.57 3dhj s ASN 83 CO 0.04 0.21 0.40 -2.28 -1.51 0.00 0.00 177.10 173.96 3dhj s HIS 84 N 0.01 -0.20 0.59 2.20 5.65 -1.26 -2.17 115.29 120.10 3dhj s HIS 84 Ca -0.08 -0.07 0.29 0.00 0.25 0.00 0.00 55.06 55.45 3dhj s HIS 84 Cb -0.15 0.24 1.70 0.00 -1.18 0.00 0.00 32.58 33.19 3dhj s HIS 84 CO 0.05 -0.67 2.15 -0.24 -0.65 0.00 0.00 174.74 175.38 3dhj h VAL 85 N 2.49 0.51 0.00 0.89 3.04 -1.94 -1.43 116.25 119.80 3dhj h VAL 85 Ca -0.34 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.35 3dhj h VAL 85 Cb 1.25 0.89 0.00 0.00 -2.01 0.00 0.00 31.29 31.42 3dhj h VAL 85 CO 0.47 0.00 -0.24 0.35 -1.01 0.00 0.00 177.57 177.13 3dhj n THR 86 N -3.84 0.06 -4.20 3.17 -2.24 -1.26 -4.78 114.28 101.18 3dhj n THR 86 Ca 0.00 -0.04 -0.34 0.00 -2.27 0.00 0.00 64.05 61.40 3dhj n THR 86 Cb 0.24 -0.18 -0.11 0.00 -2.10 0.00 0.00 70.33 68.19 3dhj n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3dhj s LEU 87 N -3.17 3.56 0.24 3.22 1.43 -0.54 -4.98 118.68 118.44 3dhj s LEU 87 Ca 0.12 -0.00 0.09 0.00 -1.03 0.00 0.00 54.13 53.31 3dhj s LEU 87 Cb 0.18 -1.88 0.24 0.00 0.03 0.00 0.00 46.19 44.76 3dhj s LEU 87 CO 0.61 0.19 1.54 0.28 0.23 0.00 0.00 176.35 179.21 3dhj h SER 88 N 6.59 0.01 -5.12 2.29 0.02 -1.86 -3.43 113.55 112.05 3dhj h SER 88 Ca -0.35 -0.01 -0.14 0.00 -0.84 0.00 0.00 61.79 60.45 3dhj h SER 88 Cb 1.18 -0.00 -0.17 0.00 0.14 0.00 0.00 62.40 63.54 3dhj h SER 88 CO 0.66 0.70 -0.65 0.00 -1.14 0.00 0.00 176.83 176.41 3dhj s GLN 89 N -3.44 0.51 0.28 3.45 -2.07 -1.26 -5.12 119.66 112.02 3dhj s GLN 89 Ca -0.01 -0.92 -0.28 0.00 -1.82 0.00 0.00 55.36 52.33 3dhj s GLN 89 Cb 0.12 0.18 -0.14 0.00 -1.09 0.00 0.00 33.01 32.09 3dhj s GLN 89 CO 0.78 -0.10 1.01 -2.30 -1.32 0.00 0.00 175.29 173.36 3dhj n PRO 90 N 0.72 1.34 -3.59 9.60 -0.02 -1.26 -4.90 135.00 136.88 3dhj n PRO 90 Ca -0.18 0.47 -0.37 0.00 -2.02 0.00 0.00 63.50 61.39 3dhj n PRO 90 Cb 0.59 -1.84 -0.10 0.00 -0.02 0.00 0.00 33.50 32.12 3dhj n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dhj s LYS 91 N -1.51 4.02 -0.26 -0.52 2.20 0.66 -4.92 119.74 119.42 3dhj s LYS 91 Ca 0.59 -0.23 -0.07 0.00 -0.36 0.00 0.00 55.97 55.90 3dhj s LYS 91 Cb -0.71 -3.60 -0.02 0.00 -1.51 0.00 0.00 37.83 32.00 3dhj s LYS 91 CO 0.60 -0.08 0.05 0.42 -0.36 0.00 0.00 175.35 175.98 3dhj s ILE 92 N 1.47 4.06 -0.25 5.43 1.01 -1.26 -0.66 121.20 131.00 3dhj s ILE 92 Ca 0.09 -0.36 -0.05 0.00 0.00 0.00 0.00 60.65 60.32 3dhj s ILE 92 Cb -0.15 -2.94 -0.00 0.00 0.01 0.00 0.00 42.46 39.37 3dhj s ILE 92 CO 0.08 0.28 0.02 -0.69 0.00 0.00 0.00 174.94 174.63 3dhj s VAL 93 N 1.56 3.72 0.34 2.92 1.01 0.03 -4.96 120.40 125.01 3dhj s VAL 93 Ca 0.05 -0.53 -0.25 0.00 0.00 0.00 0.00 61.98 61.26 3dhj s VAL 93 Cb -0.15 -2.79 -0.10 0.00 0.00 0.00 0.00 36.38 33.33 3dhj s VAL 93 CO 0.02 0.28 0.94 -0.54 0.00 0.00 0.00 175.10 175.80 3dhj s LYS 94 N 1.50 4.51 -0.08 2.72 1.02 -1.26 -1.10 119.74 127.05 3dhj s LYS 94 Ca 0.04 1.28 -0.30 0.00 0.02 0.00 0.00 55.97 57.01 3dhj s LYS 94 Cb -0.16 -2.67 -0.03 0.00 -0.52 0.00 0.00 37.83 34.45 3dhj s LYS 94 CO -0.00 0.22 1.20 -0.46 -0.92 0.00 0.00 175.35 175.38 3dhj s TRP 95 N -1.73 3.16 -0.43 3.18 -0.00 -0.17 -4.87 118.94 118.07 3dhj s TRP 95 Ca 0.52 1.21 -0.28 0.00 -0.00 0.00 0.00 56.10 57.55 3dhj s TRP 95 Cb -0.17 -3.42 0.03 0.00 -0.00 0.00 0.00 33.47 29.91 3dhj s TRP 95 CO 0.21 -1.30 1.05 0.34 -0.00 0.00 0.00 176.95 177.26 3dhj s ASP 96 N 1.53 6.66 0.35 5.86 -1.08 -1.26 -4.78 116.67 123.94 3dhj s ASP 96 Ca 0.55 0.51 0.20 0.00 -0.52 0.00 0.00 52.55 53.28 3dhj s ASP 96 Cb -0.24 -2.52 1.07 0.00 -1.46 0.00 0.00 42.92 39.78 3dhj s ASP 96 CO 0.20 -1.10 1.56 0.08 0.52 0.00 0.00 175.17 176.44 3dhj h ARG 97 N 8.91 0.00 -0.01 4.34 0.11 -1.97 0.43 114.38 126.18 3dhj h ARG 97 Ca -0.23 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.85 3dhj h ARG 97 Cb 1.07 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.15 3dhj h ARG 97 CO 1.07 0.00 -0.13 -0.25 0.10 0.00 0.00 179.97 180.76 3dhj n ASP 98 N -2.24 1.61 -0.63 0.08 8.00 -1.26 -5.07 116.55 117.04 3dhj n ASP 98 Ca -0.01 -1.38 0.08 0.00 0.71 0.00 0.00 54.79 54.19 3dhj n ASP 98 Cb 0.16 0.09 0.07 0.00 -0.02 0.00 0.00 41.12 41.42 3dhj n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04