#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h7b n ILE 1 N 0.00 0.36 -3.71 2.02 5.41 -1.26 -5.01 119.36 117.16 3h7b n ILE 1 Ca 0.00 -0.09 -0.20 0.00 1.00 0.00 0.00 62.75 63.46 3h7b n ILE 1 Cb 0.00 -1.92 -0.18 0.00 -0.71 0.00 0.00 39.64 36.83 3h7b n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 3h7b s GLN 2 N 0.56 0.06 -0.02 0.38 -0.21 -1.26 -4.38 119.66 114.79 3h7b s GLN 2 Ca 0.72 0.30 0.05 0.00 0.02 0.00 0.00 55.36 56.45 3h7b s GLN 2 Cb -0.52 -0.56 -0.01 0.00 1.00 0.00 0.00 33.01 32.91 3h7b s GLN 2 CO 0.38 -0.30 -0.18 1.03 -2.12 0.00 0.00 175.29 174.10 3h7b s ARG 3 N 1.98 1.61 0.10 2.91 0.52 0.28 -4.91 118.95 121.44 3h7b s ARG 3 Ca 0.03 -0.65 -0.30 0.00 -0.52 0.00 0.00 55.73 54.29 3h7b s ARG 3 Cb -0.12 -1.50 -0.06 0.00 0.52 0.00 0.00 34.95 33.79 3h7b s ARG 3 CO -0.03 0.35 1.05 0.99 0.02 0.00 0.00 175.30 177.68 3h7b s THR 4 N -0.29 4.29 0.21 0.02 2.01 -1.26 -1.75 115.64 118.87 3h7b s THR 4 Ca 0.04 1.81 -0.31 0.00 0.31 0.00 0.00 61.69 63.53 3h7b s THR 4 Cb -0.09 -4.16 -0.11 0.00 0.01 0.00 0.00 72.50 68.15 3h7b s THR 4 CO 0.00 0.23 1.65 -2.16 -0.69 0.00 0.00 174.62 173.65 3h7b s PRO 5 N 0.30 4.16 0.28 4.92 0.04 -1.26 -4.30 135.00 139.13 3h7b s PRO 5 Ca 0.51 2.52 -0.13 0.00 0.04 0.00 0.00 61.00 63.94 3h7b s PRO 5 Cb -0.26 -3.09 -0.08 0.00 0.04 0.00 0.00 34.50 31.11 3h7b s PRO 5 CO 0.31 -0.68 0.66 0.15 0.04 0.00 0.00 177.00 177.49 3h7b s LYS 6 N 0.81 3.93 -0.05 4.56 1.02 0.11 -4.91 119.74 125.21 3h7b s LYS 6 Ca 0.71 0.53 0.01 0.00 0.02 0.00 0.00 55.97 57.23 3h7b s LYS 6 Cb -0.47 -2.53 0.02 0.00 -0.52 0.00 0.00 37.83 34.33 3h7b s LYS 6 CO 0.35 0.23 -0.05 0.42 -0.92 0.00 0.00 175.35 175.38 3h7b s ILE 7 N -1.90 0.55 -0.08 2.17 1.01 -1.26 -2.07 121.20 119.63 3h7b s ILE 7 Ca 0.51 -0.13 0.03 0.00 0.00 0.00 0.00 60.65 61.06 3h7b s ILE 7 Cb -0.11 -0.58 0.01 0.00 0.01 0.00 0.00 42.46 41.79 3h7b s ILE 7 CO 0.19 0.23 -0.17 -1.10 0.00 0.00 0.00 174.94 174.09 3h7b s GLN 8 N 0.97 2.25 -0.15 2.79 -0.21 -0.42 -5.00 119.66 119.89 3h7b s GLN 8 Ca -0.10 -0.60 -0.02 0.00 0.02 0.00 0.00 55.36 54.65 3h7b s GLN 8 Cb -0.14 -1.77 -0.02 0.00 1.00 0.00 0.00 33.01 32.08 3h7b s GLN 8 CO -0.00 0.08 -0.08 0.14 -2.12 0.00 0.00 175.29 173.32 3h7b s VAL 9 N 0.55 3.51 0.05 1.09 -7.23 -1.26 -1.00 120.40 116.12 3h7b s VAL 9 Ca -0.16 -0.49 -0.27 0.00 -1.81 0.00 0.00 61.98 59.25 3h7b s VAL 9 Cb -0.17 -2.52 0.09 0.00 0.56 0.00 0.00 36.38 34.34 3h7b s VAL 9 CO 0.06 0.50 0.87 -0.72 -0.31 0.00 0.00 175.10 175.49 3h7b s TYR 10 N 0.42 -0.32 0.23 2.82 1.13 -0.69 -4.58 117.35 116.36 3h7b s TYR 10 Ca -0.06 0.13 -0.05 0.00 -1.41 0.00 0.00 57.07 55.67 3h7b s TYR 10 Cb -0.15 0.57 -0.06 0.00 -1.10 0.00 0.00 41.96 41.22 3h7b s TYR 10 CO 0.04 -0.66 0.49 -1.54 -2.51 0.00 0.00 175.55 171.37 3h7b s SER 11 N -2.62 6.48 0.18 -0.18 1.04 -1.26 0.49 113.70 117.83 3h7b s SER 11 Ca 0.06 0.69 -0.13 0.00 0.48 0.00 0.00 55.95 57.05 3h7b s SER 11 Cb -0.01 -2.13 0.08 0.00 0.10 0.00 0.00 66.02 64.06 3h7b s SER 11 CO -0.07 -0.10 1.84 -0.09 0.98 0.00 0.00 173.24 175.81 3h7b h ARG 12 N 2.15 0.76 -6.21 4.02 2.43 -0.96 -3.44 114.38 113.13 3h7b h ARG 12 Ca -0.47 -0.05 -0.59 0.00 -0.81 0.00 0.00 59.98 58.06 3h7b h ARG 12 Cb 1.18 -0.17 -0.12 0.00 -0.42 0.00 0.00 29.97 30.44 3h7b h ARG 12 CO 0.68 0.52 -0.71 -1.01 -1.51 0.00 0.00 179.97 177.94 3h7b s HIS 13 N -6.11 2.48 0.16 2.20 3.76 -1.26 -5.03 115.29 111.49 3h7b s HIS 13 Ca -0.13 -0.28 -0.33 0.00 -0.15 0.00 0.00 55.06 54.17 3h7b s HIS 13 Cb 0.13 -1.09 -0.16 0.00 1.11 0.00 0.00 32.58 32.57 3h7b s HIS 13 CO 0.75 0.67 1.15 -2.30 -0.85 0.00 0.00 174.74 174.17 3h7b n PRO 14 N -0.73 1.07 -2.45 8.40 -0.02 -1.26 -4.85 135.00 135.16 3h7b n PRO 14 Ca -0.06 0.38 -0.42 0.00 -2.02 0.00 0.00 63.50 61.38 3h7b n PRO 14 Cb 0.59 -1.88 -0.03 0.00 -0.02 0.00 0.00 33.50 32.17 3h7b n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3h7b s ALA 15 N -0.16 3.45 -0.09 3.55 0.00 -1.26 -5.00 121.76 122.25 3h7b s ALA 15 Ca 0.75 0.70 -0.00 0.00 0.00 0.00 0.00 51.96 53.40 3h7b s ALA 15 Cb -0.88 -3.49 0.02 0.00 0.00 0.00 0.00 23.12 18.77 3h7b s ALA 15 CO 0.52 -0.64 -0.05 -1.21 0.00 0.00 0.00 175.76 174.37 3h7b s GLU 16 N 1.81 1.22 -0.04 0.00 2.02 -1.26 -5.09 118.70 117.36 3h7b s GLU 16 Ca 0.57 -0.15 -0.36 0.00 0.02 0.00 0.00 54.97 55.05 3h7b s GLU 16 Cb -0.26 -1.35 -0.14 0.00 0.10 0.00 0.00 34.13 32.48 3h7b s GLU 16 CO 0.25 -0.25 1.68 0.09 0.02 0.00 0.00 175.26 177.05 3h7b n ASN 17 N 4.87 2.80 0.00 -0.19 3.02 -1.26 -1.76 115.26 122.74 3h7b n ASN 17 Ca -0.12 1.05 0.00 0.00 -0.03 0.00 0.00 54.58 55.48 3h7b n ASN 17 Cb 0.50 -1.30 0.00 0.00 -0.61 0.00 0.00 39.78 38.37 3h7b n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3h7b n GLY 18 N 3.79 0.85 3.52 7.41 0.00 0.10 -4.98 105.19 115.88 3h7b n GLY 18 Ca 0.21 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.90 3h7b n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3h7b s LYS 19 N -0.26 3.18 0.52 1.61 1.02 -0.72 -4.98 119.74 120.11 3h7b s LYS 19 Ca 0.00 -0.55 -0.22 0.00 0.02 0.00 0.00 55.97 55.22 3h7b s LYS 19 Cb 0.00 -2.72 -0.06 0.00 -0.52 0.00 0.00 37.83 34.53 3h7b s LYS 19 CO 0.00 0.45 1.21 -1.13 -0.92 0.00 0.00 175.35 174.95 3h7b n SER 20 N 2.89 2.04 -2.35 2.83 3.41 -1.26 -4.19 113.62 116.99 3h7b n SER 20 Ca -0.18 0.97 -0.06 0.00 -0.26 0.00 0.00 58.87 59.34 3h7b n SER 20 Cb 0.53 -1.49 0.02 0.00 -0.26 0.00 0.00 64.21 63.01 3h7b n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3h7b n ASN 21 N -0.53 -1.66 -4.10 4.04 2.85 0.98 -4.98 115.26 111.87 3h7b n ASN 21 Ca 0.10 -2.12 -0.26 0.00 -0.11 0.00 0.00 54.58 52.19 3h7b n ASN 21 Cb 0.44 2.75 -0.16 0.00 1.24 0.00 0.00 39.78 44.05 3h7b n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3h7b s PHE 22 N -3.89 1.64 -0.19 1.20 0.40 -1.26 -0.83 117.98 115.05 3h7b s PHE 22 Ca 0.12 -0.52 -0.12 0.00 -0.60 0.00 0.00 56.93 55.81 3h7b s PHE 22 Cb -0.03 -1.13 -0.05 0.00 0.51 0.00 0.00 43.02 42.32 3h7b s PHE 22 CO 0.08 -0.21 0.23 -1.17 0.70 0.00 0.00 175.22 174.86 3h7b s LEU 23 N 0.24 4.21 0.12 -0.37 2.96 0.32 -0.19 118.68 125.96 3h7b s LEU 23 Ca -0.08 0.36 0.08 0.00 -0.22 0.00 0.00 54.13 54.27 3h7b s LEU 23 Cb -0.13 -2.26 -0.04 0.00 0.50 0.00 0.00 46.19 44.27 3h7b s LEU 23 CO 0.03 0.10 -0.13 0.20 -1.32 0.00 0.00 176.35 175.23 3h7b s ASN 24 N 0.57 4.18 -0.18 3.68 0.01 0.18 -1.87 114.94 121.51 3h7b s ASN 24 Ca 0.13 -0.47 -0.03 0.00 -0.71 0.00 0.00 52.86 51.77 3h7b s ASN 24 Cb -0.13 -0.71 0.06 0.00 0.41 0.00 0.00 41.25 40.88 3h7b s ASN 24 CO 0.02 0.17 0.04 0.00 -1.51 0.00 0.00 177.10 175.82 3h7b s TYR 26 N 1.91 3.23 -0.15 0.00 5.04 -0.17 -0.88 117.35 126.33 3h7b s TYR 26 Ca 0.00 -0.14 -0.02 0.00 -2.44 0.00 0.00 57.07 54.48 3h7b s TYR 26 Cb -0.16 -2.51 -0.02 0.00 0.35 0.00 0.00 41.96 39.62 3h7b s TYR 26 CO -0.08 -0.35 -0.09 0.14 -1.34 0.00 0.00 175.55 173.82 3h7b s VAL 27 N 1.79 3.32 0.15 3.14 -7.23 -0.55 -1.30 120.40 119.70 3h7b s VAL 27 Ca 0.07 -0.56 -0.03 0.00 -1.81 0.00 0.00 61.98 59.66 3h7b s VAL 27 Cb -0.17 -2.43 -0.03 0.00 0.56 0.00 0.00 36.38 34.31 3h7b s VAL 27 CO 0.11 0.50 0.12 -0.94 -0.31 0.00 0.00 175.10 174.58 3h7b s SER 28 N 0.48 0.23 -0.07 4.85 1.04 -0.88 -0.95 113.70 118.41 3h7b s SER 28 Ca -0.07 -1.15 0.00 0.00 0.48 0.00 0.00 55.95 55.21 3h7b s SER 28 Cb -0.15 0.34 0.00 0.00 0.10 0.00 0.00 66.02 66.31 3h7b s SER 28 CO 0.04 -0.78 0.00 0.61 0.98 0.00 0.00 173.24 174.09 3h7b n GLY 29 N -0.14 0.48 3.94 7.32 0.00 -0.40 0.05 105.19 116.43 3h7b n GLY 29 Ca -0.05 -0.29 -0.25 0.00 0.00 0.00 0.00 46.02 45.43 3h7b n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3h7b s PHE 30 N -1.95 3.45 -0.27 1.61 -0.71 -1.17 -4.21 117.98 114.72 3h7b s PHE 30 Ca 0.00 0.07 -0.22 0.00 -1.04 0.00 0.00 56.93 55.74 3h7b s PHE 30 Cb 0.00 -1.63 0.07 0.00 -1.21 0.00 0.00 43.02 40.26 3h7b s PHE 30 CO 0.00 0.49 0.71 -1.58 -1.34 0.00 0.00 175.22 173.51 3h7b s HIS 31 N -1.82 -0.88 0.98 3.49 2.46 -0.72 -0.89 115.29 117.91 3h7b s HIS 31 Ca 0.34 1.99 -0.17 0.00 0.47 0.00 0.00 55.06 57.70 3h7b s HIS 31 Cb -0.10 0.40 0.24 0.00 -0.13 0.00 0.00 32.58 32.99 3h7b s HIS 31 CO 0.28 -0.43 0.99 -0.35 -2.47 0.00 0.00 174.74 172.76 3h7b n PRO 32 N 3.27 -2.32 0.24 2.88 -0.04 -1.26 -0.55 135.00 137.21 3h7b n PRO 32 Ca -0.16 -1.56 0.14 0.00 -0.04 0.00 0.00 63.50 61.88 3h7b n PRO 32 Cb 0.56 -1.32 0.43 0.00 -0.04 0.00 0.00 33.50 33.13 3h7b n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3h7b h SER 33 N -2.18 0.00 -2.47 3.54 4.64 -1.99 -3.44 113.55 111.65 3h7b h SER 33 Ca -0.35 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.43 3h7b h SER 33 Cb 1.05 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.15 3h7b h SER 33 CO 0.24 0.00 1.17 -1.81 -0.87 0.00 0.00 176.83 175.56 3h7b s ASP 34 N -5.80 6.53 -0.01 4.97 1.01 -1.26 -4.96 116.67 117.14 3h7b s ASP 34 Ca 0.04 2.52 -0.19 0.00 0.71 0.00 0.00 52.55 55.64 3h7b s ASP 34 Cb 0.07 -2.53 0.03 0.00 1.01 0.00 0.00 42.92 41.50 3h7b s ASP 34 CO 0.60 -1.00 0.40 -0.51 0.21 0.00 0.00 175.17 174.87 3h7b s ILE 35 N 4.19 0.04 -0.13 0.77 2.07 -1.26 -4.64 121.20 122.24 3h7b s ILE 35 Ca 0.82 -0.37 0.02 0.00 -1.41 0.00 0.00 60.65 59.71 3h7b s ILE 35 Cb -0.39 -0.75 0.01 0.00 0.13 0.00 0.00 42.46 41.46 3h7b s ILE 35 CO 0.37 -0.20 -0.18 -0.70 -1.91 0.00 0.00 174.94 172.32 3h7b s GLU 36 N -1.45 2.55 -0.07 3.50 2.12 -0.35 -4.99 118.70 120.01 3h7b s GLU 36 Ca -0.12 -0.68 0.01 0.00 0.36 0.00 0.00 54.97 54.55 3h7b s GLU 36 Cb -0.03 -2.14 0.02 0.00 0.26 0.00 0.00 34.13 32.24 3h7b s GLU 36 CO 0.05 -0.07 -0.09 0.08 -0.54 0.00 0.00 175.26 174.69 3h7b s VAL 37 N 0.99 0.92 0.03 3.70 1.01 -1.26 -0.55 120.40 125.24 3h7b s VAL 37 Ca -0.05 -0.32 0.04 0.00 0.00 0.00 0.00 61.98 61.65 3h7b s VAL 37 Cb -0.15 -0.89 -0.02 0.00 0.00 0.00 0.00 36.38 35.32 3h7b s VAL 37 CO -0.03 0.32 -0.12 -1.81 0.00 0.00 0.00 175.10 173.46 3h7b s ASP 38 N 1.00 1.43 -0.15 3.32 1.01 -0.04 -4.99 116.67 118.25 3h7b s ASP 38 Ca -0.09 -0.43 -0.06 0.00 0.71 0.00 0.00 52.55 52.69 3h7b s ASP 38 Cb -0.15 -0.08 -0.04 0.00 1.01 0.00 0.00 42.92 43.66 3h7b s ASP 38 CO -0.00 0.01 0.05 -0.76 0.21 0.00 0.00 175.17 174.68 3h7b s LEU 39 N -1.07 3.80 -0.06 1.23 1.43 -1.26 -0.41 118.68 122.34 3h7b s LEU 39 Ca 0.00 0.14 0.05 0.00 -1.03 0.00 0.00 54.13 53.29 3h7b s LEU 39 Cb -0.07 -1.93 -0.01 0.00 0.03 0.00 0.00 46.19 44.20 3h7b s LEU 39 CO 0.01 0.26 -0.22 -0.76 0.23 0.00 0.00 176.35 175.87 3h7b s LEU 40 N -0.16 2.23 -0.24 1.79 1.43 0.41 -0.49 118.68 123.66 3h7b s LEU 40 Ca 0.07 -0.44 0.01 0.00 -1.03 0.00 0.00 54.13 52.74 3h7b s LEU 40 Cb -0.12 -1.42 0.04 0.00 0.03 0.00 0.00 46.19 44.72 3h7b s LEU 40 CO 0.01 0.26 -0.12 -0.75 0.23 0.00 0.00 176.35 175.99 3h7b s LYS 41 N -0.27 2.58 -1.51 1.70 2.20 0.76 -1.61 119.74 123.59 3h7b s LYS 41 Ca 0.00 -1.13 -0.11 0.00 -0.36 0.00 0.00 55.97 54.38 3h7b s LYS 41 Cb -0.13 -2.85 0.07 0.00 -1.51 0.00 0.00 37.83 33.42 3h7b s LYS 41 CO 0.03 -0.44 0.83 0.09 -0.36 0.00 0.00 175.35 175.49 3h7b n ASN 42 N 4.54 -3.34 0.00 1.43 3.02 0.57 -1.04 115.26 120.44 3h7b n ASN 42 Ca -0.16 -0.86 0.00 0.00 -0.03 0.00 0.00 54.58 53.53 3h7b n ASN 42 Cb 0.45 -3.60 0.00 0.00 -0.61 0.00 0.00 39.78 36.02 3h7b n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3h7b n GLY 43 N -1.66 3.08 3.69 7.41 0.00 -1.26 -5.03 105.19 111.42 3h7b n GLY 43 Ca -0.05 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.58 3h7b n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3h7b s GLU 44 N -0.33 4.28 0.00 1.61 2.12 -0.21 -4.99 118.70 121.19 3h7b s GLU 44 Ca 0.00 0.53 -0.33 0.00 0.36 0.00 0.00 54.97 55.52 3h7b s GLU 44 Cb 0.00 -3.51 -0.12 0.00 0.26 0.00 0.00 34.13 30.77 3h7b s GLU 44 CO 0.00 -0.03 1.84 -2.13 -0.54 0.00 0.00 175.26 174.39 3h7b n ARG 45 N 4.32 2.36 -2.76 4.30 0.63 -1.26 -0.17 116.66 124.07 3h7b n ARG 45 Ca -0.04 0.86 -0.41 0.00 -0.92 0.00 0.00 57.85 57.33 3h7b n ARG 45 Cb 0.51 -2.72 -0.04 0.00 0.45 0.00 0.00 32.46 30.67 3h7b n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3h7b s ILE 46 N 3.39 4.78 -0.08 5.15 1.01 0.36 -4.91 121.20 130.89 3h7b s ILE 46 Ca 0.88 1.98 -0.26 0.00 0.00 0.00 0.00 60.65 63.25 3h7b s ILE 46 Cb -0.63 -4.28 -0.25 0.00 0.01 0.00 0.00 42.46 37.31 3h7b s ILE 46 CO 0.46 0.22 0.93 -0.33 0.00 0.00 0.00 174.94 176.22 3h7b h GLU 47 N 6.39 0.10 -4.16 2.79 5.08 -1.93 -3.40 114.58 119.46 3h7b h GLU 47 Ca -0.42 -0.13 -0.77 0.00 -1.00 0.00 0.00 59.36 57.04 3h7b h GLU 47 Cb 1.21 0.04 -0.23 0.00 0.50 0.00 0.00 28.75 30.28 3h7b h GLU 47 CO 0.74 0.95 0.87 0.15 -1.00 0.00 0.00 179.01 180.72 3h7b s LYS 48 N -2.78 4.12 -0.15 2.33 1.02 -1.26 -4.93 119.74 118.09 3h7b s LYS 48 Ca -0.17 -2.87 -0.00 0.00 0.02 0.00 0.00 55.97 52.95 3h7b s LYS 48 Cb -0.01 -4.80 -0.01 0.00 -0.52 0.00 0.00 37.83 32.50 3h7b s LYS 48 CO 0.73 -1.50 -0.13 0.08 -0.92 0.00 0.00 175.35 173.60 3h7b s VAL 49 N 0.19 2.92 0.30 3.17 1.01 -1.26 -4.67 120.40 122.07 3h7b s VAL 49 Ca 0.36 -0.69 0.07 0.00 0.00 0.00 0.00 61.98 61.72 3h7b s VAL 49 Cb -0.07 -2.24 -0.03 0.00 0.00 0.00 0.00 36.38 34.05 3h7b s VAL 49 CO -0.04 0.51 0.29 -1.61 0.00 0.00 0.00 175.10 174.25 3h7b s GLU 50 N 0.62 2.90 0.08 2.72 2.02 0.01 -4.90 118.70 122.15 3h7b s GLU 50 Ca -0.07 -1.14 0.02 0.00 0.02 0.00 0.00 54.97 53.80 3h7b s GLU 50 Cb -0.16 -2.59 -0.04 0.00 0.10 0.00 0.00 34.13 31.45 3h7b s GLU 50 CO 0.03 0.21 -0.07 -3.38 0.02 0.00 0.00 175.26 172.07 3h7b s HIS 51 N -2.21 0.81 0.94 1.61 -3.43 -1.26 -0.79 115.29 110.96 3h7b s HIS 51 Ca 0.38 -0.78 -0.12 0.00 -0.80 0.00 0.00 55.06 53.75 3h7b s HIS 51 Cb -0.07 -0.48 0.16 0.00 -1.43 0.00 0.00 32.58 30.76 3h7b s HIS 51 CO 0.27 -0.13 1.10 -1.54 -2.00 0.00 0.00 174.74 172.44 3h7b s SER 52 N -2.54 3.12 0.15 7.38 1.04 0.30 -4.98 113.70 118.18 3h7b s SER 52 Ca 0.04 1.26 -0.30 0.00 0.48 0.00 0.00 55.95 57.43 3h7b s SER 52 Cb 0.00 -1.93 -0.07 0.00 0.10 0.00 0.00 66.02 64.13 3h7b s SER 52 CO -0.03 -2.83 0.96 -1.81 0.98 0.00 0.00 173.24 170.51 3h7b s ASP 53 N -3.55 7.54 0.15 7.02 1.01 -1.26 -4.74 116.67 122.85 3h7b s ASP 53 Ca 0.64 1.85 -0.33 0.00 0.71 0.00 0.00 52.55 55.42 3h7b s ASP 53 Cb -0.18 -2.60 -0.13 0.00 1.01 0.00 0.00 42.92 41.03 3h7b s ASP 53 CO 0.57 -0.00 1.64 -0.11 0.21 0.00 0.00 175.17 177.47 3h7b n LEU 54 N 2.36 3.33 -4.14 1.23 7.94 -1.26 -4.94 117.00 121.52 3h7b n LEU 54 Ca 0.01 1.07 -0.14 0.00 -1.11 0.00 0.00 56.01 55.83 3h7b n LEU 54 Cb 0.48 -1.46 -0.06 0.00 0.53 0.00 0.00 43.42 42.91 3h7b n LEU 54 CO 0.51 -0.16 0.02 -0.55 -1.11 0.00 0.00 177.39 176.09 3h7b s SER 55 N 1.24 0.77 0.15 1.96 0.15 -1.22 -5.05 113.70 111.69 3h7b s SER 55 Ca 0.79 -1.44 -0.08 0.00 0.70 0.00 0.00 55.95 55.92 3h7b s SER 55 Cb -0.64 0.57 -0.01 0.00 -1.71 0.00 0.00 66.02 64.23 3h7b s SER 55 CO 0.38 -1.13 0.24 0.72 1.20 0.00 0.00 173.24 174.64 3h7b s PHE 56 N -3.50 0.41 0.61 3.44 -0.12 -1.26 -1.51 117.98 116.05 3h7b s PHE 56 Ca 0.33 -0.79 0.07 0.00 -0.05 0.00 0.00 56.93 56.49 3h7b s PHE 56 Cb 0.02 -0.11 0.10 0.00 -0.63 0.00 0.00 43.02 42.39 3h7b s PHE 56 CO 0.18 -0.67 0.84 -1.12 -0.05 0.00 0.00 175.22 174.41 3h7b s SER 57 N -2.96 4.90 0.43 1.98 0.01 -0.39 -4.95 113.70 112.72 3h7b s SER 57 Ca 0.16 -0.70 0.15 0.00 1.31 0.00 0.00 55.95 56.87 3h7b s SER 57 Cb 0.04 0.19 1.06 0.00 0.21 0.00 0.00 66.02 67.52 3h7b s SER 57 CO -0.02 -1.48 1.94 0.11 0.41 0.00 0.00 173.24 174.21 3h7b h LYS 58 N -0.01 0.39 -0.11 12.44 1.57 -2.03 -0.18 116.57 128.64 3h7b h LYS 58 Ca -0.32 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 3h7b h LYS 58 Cb 1.28 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.50 3h7b h LYS 58 CO 0.41 0.26 0.00 -0.40 -0.57 0.00 0.00 179.45 179.14 3h7b n ASP 59 N -4.47 0.62 0.00 0.86 5.75 -1.26 -4.88 116.55 113.17 3h7b n ASP 59 Ca 0.13 -1.93 0.00 0.00 -0.01 0.00 0.00 54.79 52.97 3h7b n ASP 59 Cb 0.48 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.50 3h7b n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3h7b n TRP 60 N -0.19 0.00 -2.37 2.11 7.02 -0.08 -5.02 117.44 118.91 3h7b n TRP 60 Ca 0.05 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.15 3h7b n TRP 60 Cb 0.11 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 28.97 3h7b n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3h7b s SER 61 N -3.75 6.81 0.49 -0.99 1.04 -1.26 -4.62 113.70 111.41 3h7b s SER 61 Ca 0.00 2.31 -0.05 0.00 0.48 0.00 0.00 55.95 58.69 3h7b s SER 61 Cb 0.00 -2.62 -0.03 0.00 0.10 0.00 0.00 66.02 63.47 3h7b s SER 61 CO 0.00 -0.47 0.79 -0.36 0.98 0.00 0.00 173.24 174.18 3h7b s PHE 62 N -1.35 3.51 0.05 5.02 0.08 -0.07 -1.26 117.98 123.95 3h7b s PHE 62 Ca 0.53 0.75 -0.07 0.00 0.12 0.00 0.00 56.93 58.26 3h7b s PHE 62 Cb -0.31 -2.35 -0.01 0.00 -0.57 0.00 0.00 43.02 39.79 3h7b s PHE 62 CO 0.39 -0.34 0.13 1.52 -0.10 0.00 0.00 175.22 176.81 3h7b s TYR 63 N -2.76 0.17 -0.05 0.36 -0.85 -0.57 -1.28 117.35 112.38 3h7b s TYR 63 Ca 0.48 -0.48 -0.23 0.00 -0.52 0.00 0.00 57.07 56.33 3h7b s TYR 63 Cb -0.10 -0.11 0.05 0.00 0.38 0.00 0.00 41.96 42.17 3h7b s TYR 63 CO 0.44 -0.41 0.50 -0.51 -1.52 0.00 0.00 175.55 174.06 3h7b s LEU 64 N -2.25 0.08 -0.15 -3.49 1.43 -0.13 -3.45 118.68 110.72 3h7b s LEU 64 Ca -0.03 0.47 -0.01 0.00 -1.03 0.00 0.00 54.13 53.53 3h7b s LEU 64 Cb 0.00 1.90 -0.02 0.00 0.03 0.00 0.00 46.19 48.11 3h7b s LEU 64 CO -0.05 -0.49 -0.10 -0.22 0.23 0.00 0.00 176.35 175.71 3h7b s LEU 65 N -1.10 2.84 -0.02 1.79 2.96 -1.26 -1.49 118.68 122.41 3h7b s LEU 65 Ca -0.11 -0.30 0.03 0.00 -0.22 0.00 0.00 54.13 53.54 3h7b s LEU 65 Cb -0.03 -1.66 -0.03 0.00 0.50 0.00 0.00 46.19 44.97 3h7b s LEU 65 CO 0.06 0.14 -0.10 -0.31 -1.32 0.00 0.00 176.35 174.82 3h7b s TYR 66 N 0.49 2.80 0.00 5.38 1.51 -0.05 -0.54 117.35 126.93 3h7b s TYR 66 Ca -0.07 -0.09 -0.27 0.00 -1.01 0.00 0.00 57.07 55.62 3h7b s TYR 66 Cb -0.15 -1.61 0.06 0.00 -0.11 0.00 0.00 41.96 40.15 3h7b s TYR 66 CO 0.04 0.30 0.61 1.52 -1.11 0.00 0.00 175.55 176.91 3h7b s TYR 67 N -0.88 -0.57 -0.11 2.71 1.13 0.03 -0.36 117.35 119.31 3h7b s TYR 67 Ca 0.14 0.83 -0.18 0.00 -1.41 0.00 0.00 57.07 56.46 3h7b s TYR 67 Cb -0.11 0.40 0.04 0.00 -1.10 0.00 0.00 41.96 41.19 3h7b s TYR 67 CO 0.04 -0.64 0.44 -0.08 -2.51 0.00 0.00 175.55 172.81 3h7b s THR 68 N -1.81 0.02 0.29 -3.49 -1.32 -0.78 -0.81 115.64 107.74 3h7b s THR 68 Ca -0.08 -0.15 -0.30 0.00 -1.21 0.00 0.00 61.69 59.95 3h7b s THR 68 Cb -0.01 -0.68 -0.11 0.00 -1.51 0.00 0.00 72.50 70.19 3h7b s THR 68 CO 0.04 -0.08 1.52 -1.61 -2.21 0.00 0.00 174.62 172.28 3h7b s GLU 69 N -0.45 4.17 0.05 7.08 2.02 -1.26 -0.52 118.70 129.79 3h7b s GLU 69 Ca -0.06 2.48 -0.14 0.00 0.02 0.00 0.00 54.97 57.27 3h7b s GLU 69 Cb -0.03 -3.04 0.02 0.00 0.10 0.00 0.00 34.13 31.17 3h7b s GLU 69 CO 0.03 -0.53 0.31 -0.59 0.02 0.00 0.00 175.26 174.49 3h7b s PHE 70 N -0.22 -0.11 -0.34 1.61 -0.71 -0.01 -4.83 117.98 113.38 3h7b s PHE 70 Ca 0.60 -0.03 -0.01 0.00 -1.04 0.00 0.00 56.93 56.45 3h7b s PHE 70 Cb -0.45 0.10 0.08 0.00 -1.21 0.00 0.00 43.02 41.53 3h7b s PHE 70 CO 0.49 -0.51 0.06 0.99 -1.34 0.00 0.00 175.22 174.91 3h7b s THR 71 N -2.58 2.88 0.48 -4.49 2.01 -1.26 -0.02 115.64 112.66 3h7b s THR 71 Ca -0.05 -1.79 -0.23 0.00 0.31 0.00 0.00 61.69 59.93 3h7b s THR 71 Cb -0.01 -2.84 -0.07 0.00 0.01 0.00 0.00 72.50 69.60 3h7b s THR 71 CO -0.03 -0.37 1.27 -2.16 -0.69 0.00 0.00 174.62 172.64 3h7b s PRO 72 N 1.14 3.55 0.33 4.92 0.04 -1.26 -4.77 135.00 138.94 3h7b s PRO 72 Ca 0.01 2.04 0.03 0.00 0.04 0.00 0.00 61.00 63.13 3h7b s PRO 72 Cb -0.21 -2.42 -0.04 0.00 0.04 0.00 0.00 34.50 31.88 3h7b s PRO 72 CO -0.04 -0.80 0.12 0.95 0.04 0.00 0.00 177.00 177.26 3h7b s THR 73 N -1.39 0.66 0.18 1.26 -4.23 -1.26 0.00 115.64 110.86 3h7b s THR 73 Ca 0.65 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 59.07 3h7b s THR 73 Cb -0.35 -2.56 0.07 0.00 1.34 0.00 0.00 72.50 71.00 3h7b s THR 73 CO 0.43 0.00 1.65 -0.08 -0.54 0.00 0.00 174.62 176.08 3h7b h GLU 74 N 2.09 1.08 0.00 3.99 4.81 -1.97 -3.32 114.58 121.27 3h7b h GLU 74 Ca -0.37 -0.34 0.00 0.00 -0.13 0.00 0.00 59.36 58.53 3h7b h GLU 74 Cb 1.25 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 30.53 3h7b h GLU 74 CO 0.59 1.05 -1.44 1.63 -0.73 0.00 0.00 179.01 180.11 3h7b n LYS 75 N -4.19 0.38 -2.61 1.92 4.76 -1.26 -4.93 118.16 112.23 3h7b n LYS 75 Ca 0.03 -0.08 -0.41 0.00 -2.87 0.00 0.00 58.31 54.98 3h7b n LYS 75 Cb 0.34 -1.54 -0.04 0.00 -1.84 0.00 0.00 35.03 31.95 3h7b n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3h7b s ASP 76 N -3.96 7.36 -0.09 4.39 1.01 -1.25 -5.04 116.67 119.09 3h7b s ASP 76 Ca -0.00 1.94 -0.01 0.00 0.71 0.00 0.00 52.55 55.19 3h7b s ASP 76 Cb 0.15 -2.59 -0.03 0.00 1.01 0.00 0.00 42.92 41.45 3h7b s ASP 76 CO 0.87 -0.17 -0.03 -1.61 0.21 0.00 0.00 175.17 174.44 3h7b s GLU 77 N -0.07 2.95 0.13 8.23 2.02 -1.26 -4.76 118.70 125.94 3h7b s GLU 77 Ca 0.49 -0.48 0.07 0.00 0.02 0.00 0.00 54.97 55.07 3h7b s GLU 77 Cb -0.26 -2.72 -0.04 0.00 0.10 0.00 0.00 34.13 31.21 3h7b s GLU 77 CO 0.32 0.64 -0.16 0.71 0.02 0.00 0.00 175.26 176.78 3h7b s TYR 78 N -0.72 1.60 0.20 1.61 1.51 -1.26 -0.32 117.35 119.97 3h7b s TYR 78 Ca 0.11 -0.50 -0.15 0.00 -1.01 0.00 0.00 57.07 55.52 3h7b s TYR 78 Cb -0.11 -0.83 0.01 0.00 -0.11 0.00 0.00 41.96 40.92 3h7b s TYR 78 CO 0.02 0.22 0.47 0.00 -1.11 0.00 0.00 175.55 175.14 3h7b s ALA 79 N -1.96 -0.61 -0.06 3.71 0.00 -0.63 -0.30 121.76 121.92 3h7b s ALA 79 Ca 0.11 -0.49 0.06 0.00 0.00 0.00 0.00 51.96 51.64 3h7b s ALA 79 Cb -0.06 0.89 -0.01 0.00 0.00 0.00 0.00 23.12 23.94 3h7b s ALA 79 CO 0.04 -0.78 -0.25 0.00 0.00 0.00 0.00 175.76 174.77 3h7b s ARG 81 N -0.16 3.14 -0.06 0.00 3.52 0.45 -0.73 118.95 125.11 3h7b s ARG 81 Ca -0.04 -0.79 0.04 0.00 -0.13 0.00 0.00 55.73 54.82 3h7b s ARG 81 Cb -0.14 -2.55 -0.00 0.00 -1.56 0.00 0.00 34.95 30.70 3h7b s ARG 81 CO 0.04 -0.00 -0.20 0.08 -0.81 0.00 0.00 175.30 174.41 3h7b s VAL 82 N 0.83 1.67 0.09 7.11 1.01 0.28 -0.86 120.40 130.53 3h7b s VAL 82 Ca -0.06 -0.83 0.08 0.00 0.00 0.00 0.00 61.98 61.18 3h7b s VAL 82 Cb -0.15 -1.44 -0.03 0.00 0.00 0.00 0.00 36.38 34.76 3h7b s VAL 82 CO -0.01 0.47 -0.22 0.21 0.00 0.00 0.00 175.10 175.55 3h7b s ASN 83 N 0.12 2.65 0.13 3.32 3.84 0.29 -0.80 114.94 124.49 3h7b s ASN 83 Ca -0.08 -0.66 -0.20 0.00 0.21 0.00 0.00 52.86 52.13 3h7b s ASN 83 Cb -0.14 -0.17 0.06 0.00 -0.55 0.00 0.00 41.25 40.45 3h7b s ASN 83 CO 0.04 0.10 0.52 -2.28 -2.79 0.00 0.00 177.10 172.69 3h7b s HIS 84 N -1.06 -0.41 0.54 0.43 5.65 -1.26 -1.21 115.29 117.97 3h7b s HIS 84 Ca 0.08 0.19 0.28 0.00 0.25 0.00 0.00 55.06 55.86 3h7b s HIS 84 Cb -0.10 0.43 1.44 0.00 -1.18 0.00 0.00 32.58 33.17 3h7b s HIS 84 CO 0.04 -0.77 1.94 -0.24 -0.65 0.00 0.00 174.74 175.06 3h7b h VAL 85 N 2.21 0.63 0.00 0.89 3.04 -1.95 -2.07 116.25 119.01 3h7b h VAL 85 Ca -0.34 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.35 3h7b h VAL 85 Cb 1.28 0.64 0.00 0.00 -2.01 0.00 0.00 31.29 31.20 3h7b h VAL 85 CO 0.42 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.33 3h7b n THR 86 N -4.30 0.45 -3.99 3.17 -2.24 -1.26 -4.75 114.28 101.36 3h7b n THR 86 Ca 0.14 -0.11 -0.35 0.00 -2.27 0.00 0.00 64.05 61.46 3h7b n THR 86 Cb 0.78 -0.64 -0.11 0.00 -2.10 0.00 0.00 70.33 68.26 3h7b n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3h7b s LEU 87 N -3.93 3.69 0.31 3.22 1.43 -0.78 -4.98 118.68 117.64 3h7b s LEU 87 Ca 0.11 0.00 0.17 0.00 -1.03 0.00 0.00 54.13 53.38 3h7b s LEU 87 Cb 0.14 -1.94 0.13 0.00 0.03 0.00 0.00 46.19 44.55 3h7b s LEU 87 CO 0.53 0.13 1.46 0.77 0.23 0.00 0.00 176.35 179.47 3h7b h SER 88 N 7.04 0.00 -5.23 2.29 4.64 -1.85 -3.43 113.55 117.01 3h7b h SER 88 Ca -0.36 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 60.77 3h7b h SER 88 Cb 1.17 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.11 3h7b h SER 88 CO 0.67 0.36 -0.66 -1.10 -0.87 0.00 0.00 176.83 175.23 3h7b s GLN 89 N -3.03 0.89 0.31 4.77 -0.21 -1.26 -5.13 119.66 115.99 3h7b s GLN 89 Ca 0.05 -1.41 -0.29 0.00 0.02 0.00 0.00 55.36 53.73 3h7b s GLN 89 Cb 0.07 0.15 -0.13 0.00 1.00 0.00 0.00 33.01 34.10 3h7b s GLN 89 CO 0.73 -0.20 1.36 -2.30 -2.12 0.00 0.00 175.29 172.76 3h7b n PRO 90 N -0.07 2.18 -3.53 2.91 -0.02 -1.26 -4.95 135.00 130.25 3h7b n PRO 90 Ca -0.08 0.77 -0.38 0.00 -2.02 0.00 0.00 63.50 61.80 3h7b n PRO 90 Cb 0.63 -2.40 -0.09 0.00 -0.02 0.00 0.00 33.50 31.62 3h7b n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3h7b s LYS 91 N -1.30 4.07 -0.22 -0.52 2.47 0.02 -4.89 119.74 119.37 3h7b s LYS 91 Ca 0.60 -0.11 -0.01 0.00 -1.56 0.00 0.00 55.97 54.89 3h7b s LYS 91 Cb -0.58 -3.58 0.01 0.00 -1.46 0.00 0.00 37.83 32.22 3h7b s LYS 91 CO 0.57 -0.06 -0.10 0.42 0.16 0.00 0.00 175.35 176.34 3h7b s ILE 92 N 1.42 2.77 -0.19 5.43 1.01 -1.26 -0.55 121.20 129.82 3h7b s ILE 92 Ca 0.12 -0.82 -0.01 0.00 0.00 0.00 0.00 60.65 59.93 3h7b s ILE 92 Cb -0.15 -2.29 -0.00 0.00 0.01 0.00 0.00 42.46 40.04 3h7b s ILE 92 CO 0.07 0.39 -0.12 -0.69 0.00 0.00 0.00 174.94 174.59 3h7b s VAL 93 N 1.36 2.85 0.23 2.92 1.01 0.09 -4.98 120.40 123.88 3h7b s VAL 93 Ca 0.04 -0.69 -0.30 0.00 0.00 0.00 0.00 61.98 61.03 3h7b s VAL 93 Cb -0.15 -2.24 -0.09 0.00 0.00 0.00 0.00 36.38 33.90 3h7b s VAL 93 CO -0.07 0.48 0.99 -0.54 0.00 0.00 0.00 175.10 175.97 3h7b s LYS 94 N 1.15 4.77 0.04 2.72 1.02 -1.26 -1.02 119.74 127.16 3h7b s LYS 94 Ca 0.01 1.57 -0.30 0.00 0.02 0.00 0.00 55.97 57.27 3h7b s LYS 94 Cb -0.14 -3.27 -0.06 0.00 -0.52 0.00 0.00 37.83 33.83 3h7b s LYS 94 CO -0.04 0.39 1.43 -0.46 -0.92 0.00 0.00 175.35 175.75 3h7b s TRP 95 N -0.98 2.89 -0.18 3.18 -0.00 0.59 -4.91 118.94 119.53 3h7b s TRP 95 Ca 0.43 0.79 -0.00 0.00 -0.00 0.00 0.00 56.10 57.32 3h7b s TRP 95 Cb -0.27 -3.70 0.01 0.00 -0.00 0.00 0.00 33.47 29.50 3h7b s TRP 95 CO 0.34 -2.61 -0.15 0.34 -0.00 0.00 0.00 176.95 174.87 3h7b s ASP 96 N 1.76 3.53 0.36 5.86 -1.08 -1.26 -4.74 116.67 121.09 3h7b s ASP 96 Ca 0.65 -0.54 0.27 0.00 -0.52 0.00 0.00 52.55 52.41 3h7b s ASP 96 Cb -0.34 -1.56 1.19 0.00 -1.46 0.00 0.00 42.92 40.75 3h7b s ASP 96 CO 0.28 0.02 1.80 0.08 0.52 0.00 0.00 175.17 177.88 3h7b h ARG 97 N 7.76 0.00 -0.29 4.34 0.11 -1.95 -1.62 114.38 122.72 3h7b h ARG 97 Ca -0.40 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.68 3h7b h ARG 97 Cb 1.16 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.24 3h7b h ARG 97 CO 0.61 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.43 3h7b n ASP 98 N -2.47 1.18 0.00 0.08 8.00 -1.26 -4.78 116.55 117.30 3h7b n ASP 98 Ca 0.01 -2.04 0.00 0.00 0.71 0.00 0.00 54.79 53.47 3h7b n ASP 98 Cb 0.20 -0.19 0.00 0.00 -0.02 0.00 0.00 41.12 41.12 3h7b n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04