#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hg1 s ILE 1 N 0.00 -0.00 0.09 1.12 2.07 -1.26 -5.15 121.20 118.07 3hg1 s ILE 1 Ca 0.00 0.02 0.05 0.00 -1.41 0.00 0.00 60.65 59.31 3hg1 s ILE 1 Cb 0.00 -0.62 -0.04 0.00 0.13 0.00 0.00 42.46 41.93 3hg1 s ILE 1 CO 0.00 0.01 -0.03 -1.10 -1.91 0.00 0.00 174.94 171.91 3hg1 s GLN 2 N 0.48 2.45 -0.04 3.50 -0.21 -1.26 -4.53 119.66 120.05 3hg1 s GLN 2 Ca -0.02 -0.88 -0.00 0.00 0.02 0.00 0.00 55.36 54.48 3hg1 s GLN 2 Cb -0.04 -2.48 0.03 0.00 1.00 0.00 0.00 33.01 31.51 3hg1 s GLN 2 CO -0.02 0.53 0.01 1.03 -2.12 0.00 0.00 175.29 174.73 3hg1 s ARG 3 N -2.26 0.28 0.27 2.91 0.52 0.21 -4.88 118.95 116.00 3hg1 s ARG 3 Ca 0.24 0.15 -0.29 0.00 -0.52 0.00 0.00 55.73 55.31 3hg1 s ARG 3 Cb -0.12 -0.59 -0.10 0.00 0.52 0.00 0.00 34.95 34.67 3hg1 s ARG 3 CO 0.17 -0.21 1.30 0.95 0.02 0.00 0.00 175.30 177.52 3hg1 s THR 4 N 1.47 2.96 0.89 0.02 -4.23 -1.26 -2.01 115.64 113.48 3hg1 s THR 4 Ca -0.04 0.89 -0.12 0.00 -1.18 0.00 0.00 61.69 61.25 3hg1 s THR 4 Cb -0.13 -3.57 0.12 0.00 1.34 0.00 0.00 72.50 70.27 3hg1 s THR 4 CO -0.03 0.18 1.11 -2.16 -0.54 0.00 0.00 174.62 173.19 3hg1 s PRO 5 N -1.06 1.34 0.03 3.99 0.04 -1.26 -4.34 135.00 133.73 3hg1 s PRO 5 Ca 0.52 0.48 0.08 0.00 0.04 0.00 0.00 61.00 62.12 3hg1 s PRO 5 Cb -0.38 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.29 3hg1 s PRO 5 CO 0.46 -2.10 -0.24 0.15 0.04 0.00 0.00 177.00 175.31 3hg1 s LYS 6 N -5.17 1.96 -0.05 4.56 -0.14 0.17 -4.91 119.74 116.17 3hg1 s LYS 6 Ca 0.63 -1.02 0.04 0.00 -1.36 0.00 0.00 55.97 54.26 3hg1 s LYS 6 Cb -0.15 -2.07 -0.00 0.00 -1.68 0.00 0.00 37.83 33.93 3hg1 s LYS 6 CO 0.54 0.53 -0.17 0.42 -0.76 0.00 0.00 175.35 175.92 3hg1 s ILE 7 N -0.80 1.44 -0.07 2.17 1.01 -1.26 -1.88 121.20 121.82 3hg1 s ILE 7 Ca 0.12 -0.72 -0.03 0.00 0.00 0.00 0.00 60.65 60.03 3hg1 s ILE 7 Cb -0.10 -1.24 0.04 0.00 0.01 0.00 0.00 42.46 41.16 3hg1 s ILE 7 CO 0.02 0.42 0.07 -1.10 0.00 0.00 0.00 174.94 174.34 3hg1 s GLN 8 N 0.07 -0.05 -0.29 2.79 -0.21 -0.25 -4.99 119.66 116.73 3hg1 s GLN 8 Ca -0.05 0.29 -0.06 0.00 0.02 0.00 0.00 55.36 55.56 3hg1 s GLN 8 Cb -0.12 -0.77 0.01 0.00 1.00 0.00 0.00 33.01 33.14 3hg1 s GLN 8 CO 0.02 -0.40 0.06 0.54 -2.12 0.00 0.00 175.29 173.40 3hg1 s VAL 9 N 2.16 3.76 0.28 1.09 0.11 -1.26 0.50 120.40 127.05 3hg1 s VAL 9 Ca 0.04 -0.79 0.02 0.00 -2.93 0.00 0.00 61.98 58.33 3hg1 s VAL 9 Cb -0.13 -2.96 -0.03 0.00 -1.53 0.00 0.00 36.38 31.74 3hg1 s VAL 9 CO -0.04 0.07 0.25 -0.72 -3.33 0.00 0.00 175.10 171.34 3hg1 s TYR 10 N 1.46 1.41 0.17 1.54 -0.85 0.18 -4.43 117.35 116.82 3hg1 s TYR 10 Ca 0.02 -1.48 0.05 0.00 -0.52 0.00 0.00 57.07 55.14 3hg1 s TYR 10 Cb -0.17 -0.55 -0.04 0.00 0.38 0.00 0.00 41.96 41.58 3hg1 s TYR 10 CO 0.01 -0.82 0.14 -1.54 -1.52 0.00 0.00 175.55 171.82 3hg1 s SER 11 N -3.26 5.51 0.03 -0.18 1.04 -1.26 0.16 113.70 115.74 3hg1 s SER 11 Ca 0.38 -0.14 -0.29 0.00 0.48 0.00 0.00 55.95 56.39 3hg1 s SER 11 Cb 0.04 -1.44 -0.16 0.00 0.10 0.00 0.00 66.02 64.56 3hg1 s SER 11 CO 0.20 0.07 1.28 -0.09 0.98 0.00 0.00 173.24 175.68 3hg1 h ARG 12 N 2.39 -0.99 -6.27 4.02 2.43 -1.46 -3.45 114.38 111.05 3hg1 h ARG 12 Ca -0.48 0.07 -0.58 0.00 -0.81 0.00 0.00 59.98 58.18 3hg1 h ARG 12 Cb 1.20 0.23 -0.09 0.00 -0.42 0.00 0.00 29.97 30.88 3hg1 h ARG 12 CO 0.63 -0.66 -0.62 -1.01 -1.51 0.00 0.00 179.97 176.80 3hg1 s HIS 13 N -5.02 2.94 -0.43 2.20 3.76 -1.26 -5.02 115.29 112.46 3hg1 s HIS 13 Ca -0.15 -0.11 -0.33 0.00 -0.15 0.00 0.00 55.06 54.32 3hg1 s HIS 13 Cb 0.02 -1.40 -0.11 0.00 1.11 0.00 0.00 32.58 32.19 3hg1 s HIS 13 CO 0.45 0.53 2.28 -0.35 -0.85 0.00 0.00 174.74 176.79 3hg1 n PRO 14 N -0.35 1.01 -1.59 8.40 -0.04 -1.26 -4.86 135.00 136.31 3hg1 n PRO 14 Ca -0.09 0.23 -0.37 0.00 -0.04 0.00 0.00 63.50 63.24 3hg1 n PRO 14 Cb 0.56 -2.55 0.07 0.00 -0.04 0.00 0.00 33.50 31.54 3hg1 n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3hg1 n ALA 15 N 10.89 0.60 0.00 0.55 0.00 -1.26 -4.94 120.51 126.35 3hg1 n ALA 15 Ca 0.43 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.81 3hg1 n ALA 15 Cb 0.27 -2.23 0.00 0.00 0.00 0.00 0.00 19.45 17.48 3hg1 n ALA 15 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3hg1 n GLU 16 N -1.80 2.35 0.00 0.00 1.02 -1.26 -5.12 120.64 115.83 3hg1 n GLU 16 Ca 0.15 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.29 3hg1 n GLU 16 Cb 0.48 -0.79 0.00 0.00 -0.02 0.00 0.00 31.44 31.11 3hg1 n GLU 16 CO 0.00 0.00 0.00 0.27 1.18 0.00 0.00 177.13 178.58 3hg1 n ASN 17 N -1.30 -1.61 0.00 1.62 2.04 -1.26 -4.82 115.26 109.93 3hg1 n ASN 17 Ca 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 54.58 54.14 3hg1 n ASN 17 Cb 0.25 0.91 0.00 0.00 -2.53 0.00 0.00 39.78 38.41 3hg1 n ASN 17 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 3hg1 n GLY 18 N -0.33 1.99 3.16 4.83 0.00 -1.21 -4.90 105.19 108.73 3hg1 n GLY 18 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 3hg1 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hg1 s LYS 19 N -0.54 2.90 0.88 1.61 -0.14 -1.26 -5.08 119.74 118.11 3hg1 s LYS 19 Ca 0.00 -0.81 -0.13 0.00 -1.36 0.00 0.00 55.97 53.67 3hg1 s LYS 19 Cb 0.00 -2.34 0.07 0.00 -1.68 0.00 0.00 37.83 33.88 3hg1 s LYS 19 CO 0.00 -0.00 0.84 0.45 -0.76 0.00 0.00 175.35 175.88 3hg1 n SER 20 N 4.03 -0.48 0.00 2.83 2.88 -1.26 -4.43 113.62 117.19 3hg1 n SER 20 Ca -0.20 0.46 0.00 0.00 -1.33 0.00 0.00 58.87 57.80 3hg1 n SER 20 Cb 0.52 -1.36 0.00 0.00 -0.75 0.00 0.00 64.21 62.61 3hg1 n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3hg1 n ASN 21 N -2.52 0.00 -3.81 -3.46 2.85 0.46 -4.92 115.26 103.85 3hg1 n ASN 21 Ca 0.10 0.00 -0.15 0.00 -0.11 0.00 0.00 54.58 54.43 3hg1 n ASN 21 Cb 0.52 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.38 3hg1 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3hg1 s PHE 22 N -2.50 0.09 -0.26 1.20 0.08 -1.26 -1.40 117.98 113.93 3hg1 s PHE 22 Ca 0.00 0.07 -0.11 0.00 0.12 0.00 0.00 56.93 57.01 3hg1 s PHE 22 Cb 0.00 -0.23 -0.05 0.00 -0.57 0.00 0.00 43.02 42.18 3hg1 s PHE 22 CO 0.00 -0.08 0.19 -1.17 -0.10 0.00 0.00 175.22 174.06 3hg1 s LEU 23 N 0.81 4.07 -0.11 -0.37 2.96 0.41 -1.02 118.68 125.42 3hg1 s LEU 23 Ca -0.07 0.06 0.02 0.00 -0.22 0.00 0.00 54.13 53.92 3hg1 s LEU 23 Cb -0.10 -2.13 -0.01 0.00 0.50 0.00 0.00 46.19 44.45 3hg1 s LEU 23 CO -0.02 -0.00 -0.18 0.20 -1.32 0.00 0.00 176.35 175.03 3hg1 s ASN 24 N 1.42 3.62 -0.33 3.68 0.01 0.43 -2.16 114.94 121.61 3hg1 s ASN 24 Ca 0.08 -0.41 0.00 0.00 -0.71 0.00 0.00 52.86 51.82 3hg1 s ASN 24 Cb -0.15 -1.41 0.08 0.00 0.41 0.00 0.00 41.25 40.18 3hg1 s ASN 24 CO 0.08 0.18 0.04 0.00 -1.51 0.00 0.00 177.10 175.89 3hg1 s TYR 26 N 1.11 3.22 -0.04 0.00 5.04 0.18 -1.42 117.35 125.44 3hg1 s TYR 26 Ca 0.01 -0.12 0.05 0.00 -2.44 0.00 0.00 57.07 54.57 3hg1 s TYR 26 Cb -0.20 -2.43 -0.02 0.00 0.35 0.00 0.00 41.96 39.65 3hg1 s TYR 26 CO -0.04 -0.29 -0.17 0.14 -1.34 0.00 0.00 175.55 173.84 3hg1 s VAL 27 N 1.73 2.83 0.33 3.14 -7.23 -0.69 -1.09 120.40 119.43 3hg1 s VAL 27 Ca 0.06 -0.81 -0.13 0.00 -1.81 0.00 0.00 61.98 59.29 3hg1 s VAL 27 Cb -0.17 -2.09 0.03 0.00 0.56 0.00 0.00 36.38 34.71 3hg1 s VAL 27 CO 0.10 0.59 0.65 -0.94 -0.31 0.00 0.00 175.10 175.20 3hg1 s SER 28 N -0.69 0.15 -0.38 4.85 1.04 -0.79 -0.47 113.70 117.42 3hg1 s SER 28 Ca 0.11 -1.09 0.00 0.00 0.48 0.00 0.00 55.95 55.44 3hg1 s SER 28 Cb -0.11 0.74 0.00 0.00 0.10 0.00 0.00 66.02 66.76 3hg1 s SER 28 CO 0.00 -1.45 0.00 0.61 0.98 0.00 0.00 173.24 173.38 3hg1 n GLY 29 N -0.50 0.50 3.98 7.32 0.00 0.15 -0.65 105.19 115.98 3hg1 n GLY 29 Ca -0.04 -0.10 -0.21 0.00 0.00 0.00 0.00 46.02 45.67 3hg1 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3hg1 s PHE 30 N -1.65 3.11 -0.29 1.61 -0.71 -1.19 -4.47 117.98 114.39 3hg1 s PHE 30 Ca 0.00 -0.03 -0.18 0.00 -1.04 0.00 0.00 56.93 55.68 3hg1 s PHE 30 Cb 0.00 -2.22 0.17 0.00 -1.21 0.00 0.00 43.02 39.76 3hg1 s PHE 30 CO 0.00 -0.26 1.13 -1.58 -1.34 0.00 0.00 175.22 173.17 3hg1 s HIS 31 N -2.39 -0.33 1.31 3.49 2.46 -0.85 -0.69 115.29 118.28 3hg1 s HIS 31 Ca 0.48 0.68 -0.21 0.00 0.47 0.00 0.00 55.06 56.48 3hg1 s HIS 31 Cb -0.10 0.26 0.33 0.00 -0.13 0.00 0.00 32.58 32.93 3hg1 s HIS 31 CO 0.35 -0.16 1.01 -2.14 -2.47 0.00 0.00 174.74 171.33 3hg1 s PRO 32 N 0.97 -2.07 0.00 2.88 0.02 -1.26 0.65 135.00 136.20 3hg1 s PRO 32 Ca -0.06 0.10 -0.25 0.00 0.02 0.00 0.00 61.00 60.82 3hg1 s PRO 32 Cb -0.03 -1.48 -0.16 0.00 0.02 0.00 0.00 34.50 32.84 3hg1 s PRO 32 CO -0.12 -4.30 1.19 0.66 -0.33 0.00 0.00 177.00 174.09 3hg1 h SER 33 N -3.01 -0.36 -0.90 2.53 4.64 -1.99 -3.45 113.55 111.01 3hg1 h SER 33 Ca -0.45 -0.17 -0.69 0.00 -0.47 0.00 0.00 61.79 60.00 3hg1 h SER 33 Cb 1.32 0.09 0.06 0.00 -0.31 0.00 0.00 62.40 63.56 3hg1 h SER 33 CO 0.33 0.02 -0.05 0.47 -0.87 0.00 0.00 176.83 176.73 3hg1 n ASP 34 N -5.13 -0.22 -3.58 4.97 8.00 -1.26 -4.94 116.55 114.39 3hg1 n ASP 34 Ca -0.09 1.04 -0.12 0.00 0.71 0.00 0.00 54.79 56.33 3hg1 n ASP 34 Cb 0.27 -0.84 -0.06 0.00 -0.02 0.00 0.00 41.12 40.47 3hg1 n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3hg1 s ILE 35 N -0.17 0.00 -0.23 0.53 2.07 -1.26 -4.80 121.20 117.35 3hg1 s ILE 35 Ca 0.78 0.00 -0.08 0.00 -1.41 0.00 0.00 60.65 59.93 3hg1 s ILE 35 Cb -1.09 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 40.46 3hg1 s ILE 35 CO 0.51 0.00 0.10 -1.61 -1.91 0.00 0.00 174.94 172.03 3hg1 s GLU 36 N -0.70 3.88 -0.03 3.50 2.02 -0.67 -5.00 118.70 121.70 3hg1 s GLU 36 Ca -0.02 -0.37 -0.01 0.00 0.02 0.00 0.00 54.97 54.58 3hg1 s GLU 36 Cb -0.02 -3.36 0.03 0.00 0.10 0.00 0.00 34.13 30.89 3hg1 s GLU 36 CO 0.02 0.03 0.05 0.08 0.02 0.00 0.00 175.26 175.46 3hg1 s VAL 37 N 1.07 -0.07 -0.00 2.63 1.01 -1.26 -1.56 120.40 122.22 3hg1 s VAL 37 Ca 0.05 0.24 0.01 0.00 0.00 0.00 0.00 61.98 62.29 3hg1 s VAL 37 Cb -0.14 -0.11 -0.00 0.00 0.00 0.00 0.00 36.38 36.12 3hg1 s VAL 37 CO 0.04 0.10 -0.04 -1.81 0.00 0.00 0.00 175.10 173.38 3hg1 s ASP 38 N 1.26 0.49 -0.15 3.32 1.01 -0.86 -5.00 116.67 116.74 3hg1 s ASP 38 Ca -0.07 -0.10 -0.18 0.00 0.71 0.00 0.00 52.55 52.91 3hg1 s ASP 38 Cb -0.13 -0.05 -0.04 0.00 1.01 0.00 0.00 42.92 43.72 3hg1 s ASP 38 CO -0.03 0.04 0.49 -0.76 0.21 0.00 0.00 175.17 175.11 3hg1 s LEU 39 N -0.16 4.23 -0.14 1.23 1.43 -1.26 -1.27 118.68 122.73 3hg1 s LEU 39 Ca 0.01 0.76 -0.04 0.00 -1.03 0.00 0.00 54.13 53.83 3hg1 s LEU 39 Cb -0.02 -2.69 -0.03 0.00 0.03 0.00 0.00 46.19 43.48 3hg1 s LEU 39 CO -0.00 -0.06 -0.01 -0.76 0.23 0.00 0.00 176.35 175.74 3hg1 s LEU 40 N 0.99 3.42 -0.26 1.79 1.43 0.34 -0.31 118.68 126.08 3hg1 s LEU 40 Ca 0.25 -0.02 0.02 0.00 -1.03 0.00 0.00 54.13 53.34 3hg1 s LEU 40 Cb -0.15 -1.82 0.05 0.00 0.03 0.00 0.00 46.19 44.30 3hg1 s LEU 40 CO 0.10 0.23 -0.10 -0.75 0.23 0.00 0.00 176.35 176.06 3hg1 s LYS 41 N 0.02 2.40 -1.14 1.70 2.20 0.60 -0.89 119.74 124.64 3hg1 s LYS 41 Ca 0.02 -1.25 -0.06 0.00 -0.36 0.00 0.00 55.97 54.32 3hg1 s LYS 41 Cb -0.13 -2.91 -0.03 0.00 -1.51 0.00 0.00 37.83 33.24 3hg1 s LYS 41 CO 0.02 -0.53 0.89 0.09 -0.36 0.00 0.00 175.35 175.46 3hg1 n ASN 42 N 4.50 -4.52 0.00 1.43 3.02 0.20 -1.74 115.26 118.16 3hg1 n ASN 42 Ca -0.15 -0.75 0.00 0.00 -0.03 0.00 0.00 54.58 53.65 3hg1 n ASN 42 Cb 0.43 -4.76 0.00 0.00 -0.61 0.00 0.00 39.78 34.85 3hg1 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3hg1 n GLY 43 N -1.32 0.71 3.81 7.41 0.00 -1.26 -4.89 105.19 109.65 3hg1 n GLY 43 Ca -0.16 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.48 3hg1 n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3hg1 s GLU 44 N 0.00 4.19 0.94 1.61 2.56 -0.71 -4.96 118.70 122.34 3hg1 s GLU 44 Ca 0.00 0.73 -0.15 0.00 0.00 0.00 0.00 54.97 55.55 3hg1 s GLU 44 Cb 0.00 -3.20 0.18 0.00 2.00 0.00 0.00 34.13 33.10 3hg1 s GLU 44 CO 0.00 0.62 1.26 -0.98 -0.56 0.00 0.00 175.26 175.60 3hg1 s ARG 45 N -1.20 0.82 -0.21 4.30 1.70 -1.26 0.22 118.95 123.32 3hg1 s ARG 45 Ca 0.30 -0.23 -0.06 0.00 -0.47 0.00 0.00 55.73 55.28 3hg1 s ARG 45 Cb -0.19 -1.85 -0.03 0.00 -0.57 0.00 0.00 34.95 32.31 3hg1 s ARG 45 CO 0.19 -2.32 0.03 0.42 -1.08 0.00 0.00 175.30 172.54 3hg1 s ILE 46 N -3.72 4.16 0.11 4.99 1.01 0.58 -4.61 121.20 123.72 3hg1 s ILE 46 Ca 0.70 -0.24 -0.34 0.00 0.00 0.00 0.00 60.65 60.78 3hg1 s ILE 46 Cb -0.07 -2.89 -0.13 0.00 0.01 0.00 0.00 42.46 39.38 3hg1 s ILE 46 CO 0.52 0.41 1.57 -0.08 0.00 0.00 0.00 174.94 177.36 3hg1 h GLU 47 N 7.56 -0.70 -5.36 2.79 4.81 -1.96 -3.40 114.58 118.32 3hg1 h GLU 47 Ca -0.36 0.05 -0.60 0.00 -0.13 0.00 0.00 59.36 58.31 3hg1 h GLU 47 Cb 1.18 0.16 -0.12 0.00 0.63 0.00 0.00 28.75 30.60 3hg1 h GLU 47 CO 0.61 -0.47 -0.31 0.21 -0.73 0.00 0.00 179.01 178.33 3hg1 s LYS 48 N -5.82 4.18 -0.26 1.92 2.20 -1.26 -5.04 119.74 115.65 3hg1 s LYS 48 Ca -0.16 0.06 -0.17 0.00 -0.36 0.00 0.00 55.97 55.33 3hg1 s LYS 48 Cb 0.07 -3.50 0.07 0.00 -1.51 0.00 0.00 37.83 32.96 3hg1 s LYS 48 CO 0.62 0.07 0.66 0.08 -0.36 0.00 0.00 175.35 176.41 3hg1 s VAL 49 N 1.00 -0.00 0.39 4.02 1.01 -1.26 -4.86 120.40 120.69 3hg1 s VAL 49 Ca 0.15 0.01 0.07 0.00 0.00 0.00 0.00 61.98 62.21 3hg1 s VAL 49 Cb -0.14 -0.95 -0.08 0.00 0.00 0.00 0.00 36.38 35.22 3hg1 s VAL 49 CO 0.06 0.00 -0.00 -1.83 0.00 0.00 0.00 175.10 173.33 3hg1 s GLU 50 N 1.30 1.89 -0.00 2.72 -1.05 -0.76 -4.94 118.70 117.86 3hg1 s GLU 50 Ca -0.07 -2.05 -0.10 0.00 -0.15 0.00 0.00 54.97 52.60 3hg1 s GLU 50 Cb -0.05 -1.54 0.01 0.00 -0.44 0.00 0.00 34.13 32.10 3hg1 s GLU 50 CO -0.14 -0.04 0.19 -3.38 0.95 0.00 0.00 175.26 172.85 3hg1 s HIS 51 N -2.77 -0.03 1.20 4.83 -3.43 -1.26 -0.67 115.29 113.16 3hg1 s HIS 51 Ca 0.35 -0.02 -0.18 0.00 -0.80 0.00 0.00 55.06 54.41 3hg1 s HIS 51 Cb 0.09 -0.00 0.23 0.00 -1.43 0.00 0.00 32.58 31.47 3hg1 s HIS 51 CO 0.17 -0.33 0.52 -1.13 -2.00 0.00 0.00 174.74 171.97 3hg1 n SER 52 N 1.35 -2.78 -4.80 7.38 3.41 -0.79 -4.95 113.62 112.44 3hg1 n SER 52 Ca -0.22 -0.37 -0.38 0.00 -0.26 0.00 0.00 58.87 57.64 3hg1 n SER 52 Cb 0.56 -1.00 -0.06 0.00 -0.26 0.00 0.00 64.21 63.44 3hg1 n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3hg1 s ASP 53 N -2.28 7.17 0.16 4.04 1.01 -1.26 -4.73 116.67 120.78 3hg1 s ASP 53 Ca 0.58 1.46 -0.34 0.00 0.71 0.00 0.00 52.55 54.96 3hg1 s ASP 53 Cb -0.14 -2.43 -0.15 0.00 1.01 0.00 0.00 42.92 41.20 3hg1 s ASP 53 CO 0.58 0.14 1.43 -0.11 0.21 0.00 0.00 175.17 177.41 3hg1 n LEU 54 N 1.20 2.50 -3.91 1.23 7.94 -1.26 -4.94 117.00 119.76 3hg1 n LEU 54 Ca -0.05 1.11 -0.10 0.00 -1.11 0.00 0.00 56.01 55.87 3hg1 n LEU 54 Cb 0.50 -1.34 -0.06 0.00 0.53 0.00 0.00 43.42 43.06 3hg1 n LEU 54 CO 0.44 -0.66 0.07 -0.55 -1.11 0.00 0.00 177.39 175.57 3hg1 s SER 55 N 0.56 -0.04 0.02 1.96 0.15 -1.25 -5.06 113.70 110.03 3hg1 s SER 55 Ca 0.77 -0.78 -0.03 0.00 0.70 0.00 0.00 55.95 56.61 3hg1 s SER 55 Cb -0.77 0.48 -0.02 0.00 -1.71 0.00 0.00 66.02 64.01 3hg1 s SER 55 CO 0.44 -0.95 0.03 0.72 1.20 0.00 0.00 173.24 174.68 3hg1 s PHE 56 N -3.95 0.24 0.43 3.44 -0.12 -1.26 -1.76 117.98 115.00 3hg1 s PHE 56 Ca 0.16 -0.52 0.04 0.00 -0.05 0.00 0.00 56.93 56.56 3hg1 s PHE 56 Cb 0.02 -0.18 0.08 0.00 -0.63 0.00 0.00 43.02 42.31 3hg1 s PHE 56 CO 0.00 -0.27 0.60 -1.13 -0.05 0.00 0.00 175.22 174.37 3hg1 n SER 57 N 1.20 1.18 -0.31 1.98 3.41 0.40 -4.88 113.62 116.60 3hg1 n SER 57 Ca -0.21 -1.91 0.10 0.00 -0.26 0.00 0.00 58.87 56.58 3hg1 n SER 57 Cb 0.57 -0.35 0.20 0.00 -0.26 0.00 0.00 64.21 64.36 3hg1 n SER 57 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3hg1 n LYS 58 N -2.02 -0.08 -0.11 4.33 5.02 -1.26 0.92 118.16 124.96 3hg1 n LYS 58 Ca 0.11 1.36 0.02 0.00 -2.02 0.00 0.00 58.31 57.77 3hg1 n LYS 58 Cb 0.40 -2.10 0.07 0.00 -0.02 0.00 0.00 35.03 33.38 3hg1 n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 3hg1 n ASP 59 N -5.37 1.29 0.00 4.39 5.68 -1.26 -4.84 116.55 116.44 3hg1 n ASP 59 Ca 0.18 -2.09 0.00 0.00 -0.50 0.00 0.00 54.79 52.38 3hg1 n ASP 59 Cb 0.58 -0.32 0.00 0.00 -1.14 0.00 0.00 41.12 40.24 3hg1 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3hg1 n TRP 60 N 0.00 0.00 -2.42 2.11 7.02 0.26 -5.00 117.44 119.42 3hg1 n TRP 60 Ca 0.05 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.15 3hg1 n TRP 60 Cb 0.27 -0.36 -0.03 0.00 -2.42 0.00 0.00 31.31 28.77 3hg1 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3hg1 s SER 61 N -2.72 6.74 0.75 -0.99 1.04 -1.24 -4.66 113.70 112.61 3hg1 s SER 61 Ca 0.00 2.22 -0.07 0.00 0.48 0.00 0.00 55.95 58.58 3hg1 s SER 61 Cb 0.00 -2.61 0.10 0.00 0.10 0.00 0.00 66.02 63.61 3hg1 s SER 61 CO 0.00 -0.51 1.05 -0.36 0.98 0.00 0.00 173.24 174.40 3hg1 s PHE 62 N -1.46 2.43 -0.29 5.02 0.08 0.13 -0.45 117.98 123.44 3hg1 s PHE 62 Ca 0.55 0.26 -0.16 0.00 0.12 0.00 0.00 56.93 57.71 3hg1 s PHE 62 Cb -0.28 -3.30 0.13 0.00 -0.57 0.00 0.00 43.02 39.00 3hg1 s PHE 62 CO 0.35 -1.66 0.88 1.52 -0.10 0.00 0.00 175.22 176.21 3hg1 s TYR 63 N -3.32 -0.75 0.26 0.36 -0.85 -0.73 0.31 117.35 112.63 3hg1 s TYR 63 Ca 0.64 1.48 0.04 0.00 -0.52 0.00 0.00 57.07 58.71 3hg1 s TYR 63 Cb -0.08 0.45 -0.06 0.00 0.38 0.00 0.00 41.96 42.65 3hg1 s TYR 63 CO 0.46 -0.37 -0.01 -0.51 -1.52 0.00 0.00 175.55 173.60 3hg1 s LEU 64 N 1.56 2.26 -0.26 -3.49 1.02 0.38 -3.96 118.68 116.18 3hg1 s LEU 64 Ca -0.09 -1.24 -0.02 0.00 0.02 0.00 0.00 54.13 52.81 3hg1 s LEU 64 Cb -0.04 -0.38 0.08 0.00 0.02 0.00 0.00 46.19 45.87 3hg1 s LEU 64 CO -0.17 -0.49 0.07 -0.22 0.02 0.00 0.00 176.35 175.56 3hg1 s LEU 65 N -3.37 1.82 -0.02 1.79 2.96 -1.26 -1.70 118.68 118.90 3hg1 s LEU 65 Ca 0.30 -1.31 -0.19 0.00 -0.22 0.00 0.00 54.13 52.71 3hg1 s LEU 65 Cb 0.06 -0.77 -0.05 0.00 0.50 0.00 0.00 46.19 45.92 3hg1 s LEU 65 CO 0.11 -0.37 0.52 -0.31 -1.32 0.00 0.00 176.35 174.98 3hg1 s TYR 66 N 1.71 3.66 0.20 5.38 1.51 -0.51 -1.89 117.35 127.41 3hg1 s TYR 66 Ca 0.05 1.08 -0.11 0.00 -1.01 0.00 0.00 57.07 57.09 3hg1 s TYR 66 Cb -0.17 -2.52 -0.00 0.00 -0.11 0.00 0.00 41.96 39.16 3hg1 s TYR 66 CO -0.19 0.39 0.36 1.52 -1.11 0.00 0.00 175.55 176.53 3hg1 s TYR 67 N -0.26 0.37 -0.29 2.71 -0.85 0.16 0.12 117.35 119.31 3hg1 s TYR 67 Ca 0.28 -0.72 -0.24 0.00 -0.52 0.00 0.00 57.07 55.87 3hg1 s TYR 67 Cb -0.17 0.04 0.15 0.00 0.38 0.00 0.00 41.96 42.36 3hg1 s TYR 67 CO 0.15 -0.82 1.17 -0.08 -1.52 0.00 0.00 175.55 174.45 3hg1 s THR 68 N -3.98 0.00 0.39 -3.49 -1.32 -0.92 -1.83 115.64 104.49 3hg1 s THR 68 Ca 0.19 0.00 -0.23 0.00 -1.21 0.00 0.00 61.69 60.44 3hg1 s THR 68 Cb 0.02 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.91 3hg1 s THR 68 CO 0.03 0.00 0.98 -1.83 -2.21 0.00 0.00 174.62 171.59 3hg1 s GLU 69 N 0.31 4.30 0.22 7.08 -1.05 -1.26 -0.45 118.70 127.85 3hg1 s GLU 69 Ca 0.03 1.30 -0.10 0.00 -0.15 0.00 0.00 54.97 56.05 3hg1 s GLU 69 Cb -0.05 -2.47 0.04 0.00 -0.44 0.00 0.00 34.13 31.22 3hg1 s GLU 69 CO -0.10 0.01 0.53 1.97 0.95 0.00 0.00 175.26 178.62 3hg1 n PHE 70 N -0.13 -1.72 -3.56 4.83 -1.74 -0.49 -4.88 117.46 109.77 3hg1 n PHE 70 Ca 0.05 -1.11 -0.29 0.00 -0.56 0.00 0.00 57.45 55.54 3hg1 n PHE 70 Cb 0.52 0.55 -0.15 0.00 1.52 0.00 0.00 39.48 41.92 3hg1 n PHE 70 CO 0.00 0.00 0.00 0.95 -0.56 0.00 0.00 176.76 177.15 3hg1 s THR 71 N -2.40 0.08 0.17 1.97 -4.23 -1.26 0.17 115.64 110.14 3hg1 s THR 71 Ca 0.11 -0.91 -0.01 0.00 -1.18 0.00 0.00 61.69 59.70 3hg1 s THR 71 Cb -0.03 -1.09 0.02 0.00 1.34 0.00 0.00 72.50 72.74 3hg1 s THR 71 CO 0.07 -0.74 0.04 -2.65 -0.54 0.00 0.00 174.62 170.81 3hg1 n PRO 72 N 5.13 0.99 -1.07 3.99 -0.02 -1.26 -4.50 135.00 138.26 3hg1 n PRO 72 Ca -0.04 -0.07 0.00 0.00 -2.02 0.00 0.00 63.50 61.36 3hg1 n PRO 72 Cb 0.42 -0.28 0.00 0.00 -0.02 0.00 0.00 33.50 33.62 3hg1 n PRO 72 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 3hg1 n THR 73 N -2.54 0.00 0.75 3.45 -2.24 -1.26 -3.30 114.28 109.13 3hg1 n THR 73 Ca 0.01 0.00 0.11 0.00 -2.27 0.00 0.00 64.05 61.90 3hg1 n THR 73 Cb 0.03 0.00 0.10 0.00 -2.10 0.00 0.00 70.33 68.36 3hg1 n THR 73 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 3hg1 n GLU 74 N 0.00 0.17 -0.74 -0.78 2.13 -1.26 -4.89 120.64 115.26 3hg1 n GLU 74 Ca 0.00 0.01 0.00 0.00 0.66 0.00 0.00 57.16 57.83 3hg1 n GLU 74 Cb 0.00 -1.57 0.00 0.00 0.27 0.00 0.00 31.44 30.14 3hg1 n GLU 74 CO 0.00 0.00 0.00 0.36 -0.41 0.00 0.00 177.13 177.08 3hg1 n LYS 75 N -1.79 2.02 -1.92 5.31 2.85 -1.26 -5.07 118.16 118.29 3hg1 n LYS 75 Ca 0.03 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.29 3hg1 n LYS 75 Cb 0.39 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.77 3hg1 n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 3hg1 n ASP 76 N -0.65 -7.50 -4.81 -5.58 10.43 -1.26 -4.99 116.55 102.19 3hg1 n ASP 76 Ca 0.00 1.30 -0.36 0.00 2.57 0.00 0.00 54.79 58.29 3hg1 n ASP 76 Cb 0.00 -4.09 -0.07 0.00 1.84 0.00 0.00 41.12 38.80 3hg1 n ASP 76 CO 0.00 0.00 0.00 -1.61 -1.07 0.00 0.00 177.20 174.52 3hg1 s GLU 77 N -1.05 3.58 -0.04 -1.24 2.02 -1.26 -4.77 118.70 115.94 3hg1 s GLU 77 Ca 0.00 -0.20 0.07 0.00 0.02 0.00 0.00 54.97 54.86 3hg1 s GLU 77 Cb 0.00 -3.19 -0.01 0.00 0.10 0.00 0.00 34.13 31.02 3hg1 s GLU 77 CO 0.00 0.64 -0.24 0.71 0.02 0.00 0.00 175.26 176.38 3hg1 s TYR 78 N -0.63 2.28 0.18 1.61 2.02 -1.26 0.63 117.35 122.17 3hg1 s TYR 78 Ca 0.12 -0.56 -0.14 0.00 -0.37 0.00 0.00 57.07 56.13 3hg1 s TYR 78 Cb -0.12 -1.48 0.01 0.00 -0.40 0.00 0.00 41.96 39.97 3hg1 s TYR 78 CO 0.02 -0.13 0.41 0.00 -1.57 0.00 0.00 175.55 174.29 3hg1 s ALA 79 N -0.35 -0.55 -0.09 3.71 0.00 -0.07 0.16 121.76 124.57 3hg1 s ALA 79 Ca 0.03 -0.49 0.03 0.00 0.00 0.00 0.00 51.96 51.53 3hg1 s ALA 79 Cb -0.12 0.84 -0.02 0.00 0.00 0.00 0.00 23.12 23.82 3hg1 s ALA 79 CO 0.01 -0.73 -0.16 0.00 0.00 0.00 0.00 175.76 174.89 3hg1 s ARG 81 N -0.14 3.62 -0.02 0.00 3.52 -0.40 -0.51 118.95 125.03 3hg1 s ARG 81 Ca -0.02 -0.55 0.03 0.00 -0.13 0.00 0.00 55.73 55.06 3hg1 s ARG 81 Cb -0.14 -2.86 -0.00 0.00 -1.56 0.00 0.00 34.95 30.39 3hg1 s ARG 81 CO 0.04 0.23 -0.10 0.08 -0.81 0.00 0.00 175.30 174.74 3hg1 s VAL 82 N 0.36 0.80 0.02 7.11 1.01 0.36 -2.02 120.40 128.05 3hg1 s VAL 82 Ca -0.05 -0.40 0.02 0.00 0.00 0.00 0.00 61.98 61.55 3hg1 s VAL 82 Cb -0.14 -0.69 -0.02 0.00 0.00 0.00 0.00 36.38 35.53 3hg1 s VAL 82 CO 0.03 0.24 -0.08 0.21 0.00 0.00 0.00 175.10 175.50 3hg1 s ASN 83 N -0.02 0.90 -0.08 3.32 3.04 -0.60 -0.76 114.94 120.74 3hg1 s ASN 83 Ca 0.00 -0.36 -0.30 0.00 0.04 0.00 0.00 52.86 52.24 3hg1 s ASN 83 Cb -0.06 -0.03 0.07 0.00 -1.54 0.00 0.00 41.25 39.69 3hg1 s ASN 83 CO 0.00 -0.06 0.70 -2.28 -3.04 0.00 0.00 177.10 172.42 3hg1 s HIS 84 N -0.80 -0.66 0.34 0.43 2.46 -1.26 -1.67 115.29 114.13 3hg1 s HIS 84 Ca -0.03 1.18 0.14 0.00 0.47 0.00 0.00 55.06 56.82 3hg1 s HIS 84 Cb -0.07 0.40 1.06 0.00 -0.13 0.00 0.00 32.58 33.85 3hg1 s HIS 84 CO 0.00 -0.57 1.68 -0.39 -2.47 0.00 0.00 174.74 172.99 3hg1 h VAL 85 N 3.08 0.34 0.00 0.89 -1.51 -1.96 1.23 116.25 118.32 3hg1 h VAL 85 Ca -0.27 -0.13 0.00 0.00 -1.23 0.00 0.00 66.70 65.08 3hg1 h VAL 85 Cb 1.14 -0.06 0.00 0.00 -2.13 0.00 0.00 31.29 30.25 3hg1 h VAL 85 CO 0.35 0.07 0.00 0.35 -1.23 0.00 0.00 177.57 177.11 3hg1 n THR 86 N -5.01 1.12 -3.78 7.19 -2.24 -1.26 -4.55 114.28 105.74 3hg1 n THR 86 Ca 0.31 0.28 -0.36 0.00 -2.27 0.00 0.00 64.05 62.01 3hg1 n THR 86 Cb 0.95 -1.09 -0.11 0.00 -2.10 0.00 0.00 70.33 67.98 3hg1 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3hg1 s LEU 87 N -2.90 3.76 0.05 3.22 1.43 0.42 -4.87 118.68 119.79 3hg1 s LEU 87 Ca 0.07 -0.04 -0.24 0.00 -1.03 0.00 0.00 54.13 52.88 3hg1 s LEU 87 Cb 0.07 -2.00 -0.17 0.00 0.03 0.00 0.00 46.19 44.12 3hg1 s LEU 87 CO 0.20 0.04 1.55 0.77 0.23 0.00 0.00 176.35 179.13 3hg1 h SER 88 N 7.72 -0.03 -4.39 2.29 4.64 -1.82 -3.43 113.55 118.54 3hg1 h SER 88 Ca -0.37 -0.18 -0.62 0.00 -0.47 0.00 0.00 61.79 60.15 3hg1 h SER 88 Cb 1.18 0.01 -0.28 0.00 -0.31 0.00 0.00 62.40 62.99 3hg1 h SER 88 CO 0.62 0.16 -0.86 -1.58 -0.87 0.00 0.00 176.83 174.30 3hg1 s GLN 89 N -5.44 1.66 0.27 4.77 0.74 -1.26 -5.09 119.66 115.30 3hg1 s GLN 89 Ca -0.14 -0.86 -0.31 0.00 0.05 0.00 0.00 55.36 54.10 3hg1 s GLN 89 Cb 0.04 -1.68 -0.12 0.00 1.10 0.00 0.00 33.01 32.36 3hg1 s GLN 89 CO 0.66 0.45 1.55 -0.35 -0.55 0.00 0.00 175.29 177.05 3hg1 n PRO 90 N 2.25 2.52 -4.00 1.67 -0.04 -1.26 -4.97 135.00 131.17 3hg1 n PRO 90 Ca -0.16 0.90 -0.33 0.00 -0.04 0.00 0.00 63.50 63.86 3hg1 n PRO 90 Cb 0.53 -2.65 -0.06 0.00 -0.04 0.00 0.00 33.50 31.28 3hg1 n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3hg1 s LYS 91 N -0.37 3.26 -0.17 0.54 2.20 0.06 -4.92 119.74 120.34 3hg1 s LYS 91 Ca 0.66 -0.38 0.01 0.00 -0.36 0.00 0.00 55.97 55.90 3hg1 s LYS 91 Cb -0.54 -2.99 0.02 0.00 -1.51 0.00 0.00 37.83 32.80 3hg1 s LYS 91 CO 0.48 0.67 -0.20 0.42 -0.36 0.00 0.00 175.35 176.36 3hg1 s ILE 92 N -1.23 2.14 -0.16 5.43 -1.09 -1.26 -0.49 121.20 124.53 3hg1 s ILE 92 Ca 0.24 -0.92 -0.06 0.00 -2.23 0.00 0.00 60.65 57.68 3hg1 s ILE 92 Cb -0.12 -1.89 -0.03 0.00 -1.58 0.00 0.00 42.46 38.83 3hg1 s ILE 92 CO 0.15 0.54 0.02 -0.69 -1.23 0.00 0.00 174.94 173.72 3hg1 s VAL 93 N 1.20 4.40 -0.09 2.92 1.01 0.34 -4.94 120.40 125.24 3hg1 s VAL 93 Ca 0.03 -0.18 -0.15 0.00 0.00 0.00 0.00 61.98 61.68 3hg1 s VAL 93 Cb -0.14 -2.95 -0.05 0.00 0.00 0.00 0.00 36.38 33.24 3hg1 s VAL 93 CO -0.10 0.48 0.37 -0.75 0.00 0.00 0.00 175.10 175.11 3hg1 s LYS 94 N 0.28 4.10 -0.03 2.72 2.20 -1.26 -0.02 119.74 127.74 3hg1 s LYS 94 Ca 0.01 0.29 -0.30 0.00 -0.36 0.00 0.00 55.97 55.61 3hg1 s LYS 94 Cb -0.13 -3.34 -0.06 0.00 -1.51 0.00 0.00 37.83 32.79 3hg1 s LYS 94 CO 0.01 0.42 1.68 -0.46 -0.36 0.00 0.00 175.35 176.64 3hg1 s TRP 95 N -0.15 1.98 -0.24 4.03 -0.00 0.12 -4.94 118.94 119.74 3hg1 s TRP 95 Ca 0.22 0.15 -0.09 0.00 -0.00 0.00 0.00 56.10 56.38 3hg1 s TRP 95 Cb -0.15 -3.95 -0.04 0.00 -0.00 0.00 0.00 33.47 29.33 3hg1 s TRP 95 CO 0.09 -4.01 0.13 0.34 -0.00 0.00 0.00 176.95 173.50 3hg1 s ASP 96 N 3.30 5.71 0.00 5.86 -1.08 -1.26 -4.79 116.67 124.41 3hg1 s ASP 96 Ca 0.75 -0.02 0.00 0.00 -0.52 0.00 0.00 52.55 52.76 3hg1 s ASP 96 Cb -0.35 -2.03 0.00 0.00 -1.46 0.00 0.00 42.92 39.08 3hg1 s ASP 96 CO 0.31 0.02 0.30 0.54 0.52 0.00 0.00 175.17 176.87 3hg1 n ARG 97 N 4.57 0.00 -0.22 4.34 5.12 -1.26 -2.25 116.66 126.95 3hg1 n ARG 97 Ca -0.15 0.16 0.00 0.00 -1.93 0.00 0.00 57.85 55.93 3hg1 n ARG 97 Cb 0.52 -0.80 0.00 0.00 -1.16 0.00 0.00 32.46 31.02 3hg1 n ARG 97 CO 0.00 0.00 0.00 -0.40 -1.93 0.00 0.00 177.63 175.30 3hg1 n ASP 98 N -0.46 2.47 0.00 0.55 5.75 -1.26 -5.01 116.55 118.59 3hg1 n ASP 98 Ca 0.00 -1.62 0.00 0.00 -0.01 0.00 0.00 54.79 53.16 3hg1 n ASP 98 Cb 0.00 -0.52 0.00 0.00 -1.03 0.00 0.00 41.12 39.57 3hg1 n ASP 98 CO 0.00 0.00 0.00 0.80 -0.11 0.00 0.00 177.20 177.89