#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dx7 s GLN 2 N 0.00 2.12 -0.07 0.38 -0.21 -1.26 -5.05 119.66 115.58 3dx7 s GLN 2 Ca 0.00 -0.92 0.02 0.00 0.02 0.00 0.00 55.36 54.48 3dx7 s GLN 2 Cb 0.00 -2.06 0.01 0.00 1.00 0.00 0.00 33.01 31.96 3dx7 s GLN 2 CO 0.00 0.56 -0.12 1.03 -2.12 0.00 0.00 175.29 174.65 3dx7 s ARG 3 N -0.65 1.66 0.35 2.91 0.52 0.12 -4.94 118.95 118.92 3dx7 s ARG 3 Ca 0.10 -0.39 -0.24 0.00 -0.52 0.00 0.00 55.73 54.69 3dx7 s ARG 3 Cb -0.10 -1.41 -0.10 0.00 0.52 0.00 0.00 34.95 33.85 3dx7 s ARG 3 CO -0.01 -0.01 0.92 -0.08 0.02 0.00 0.00 175.30 176.14 3dx7 s THR 4 N 0.79 4.31 0.35 0.02 -1.32 -1.26 -1.51 115.64 117.02 3dx7 s THR 4 Ca -0.12 1.64 -0.27 0.00 -1.21 0.00 0.00 61.69 61.73 3dx7 s THR 4 Cb -0.15 -3.86 -0.09 0.00 -1.51 0.00 0.00 72.50 66.88 3dx7 s THR 4 CO 0.02 -0.00 1.20 -2.16 -2.21 0.00 0.00 174.62 171.47 3dx7 s PRO 5 N -2.42 4.30 0.41 7.08 0.04 -1.26 -4.36 135.00 138.79 3dx7 s PRO 5 Ca 0.53 1.97 -0.22 0.00 0.04 0.00 0.00 61.00 63.32 3dx7 s PRO 5 Cb -0.15 -2.94 -0.11 0.00 0.04 0.00 0.00 34.50 31.34 3dx7 s PRO 5 CO 0.20 -0.15 0.95 0.15 0.04 0.00 0.00 177.00 178.19 3dx7 s LYS 6 N -1.91 4.30 -0.05 4.56 1.02 0.85 -4.91 119.74 123.59 3dx7 s LYS 6 Ca 0.51 1.18 -0.01 0.00 0.02 0.00 0.00 55.97 57.67 3dx7 s LYS 6 Cb -0.34 -2.32 0.03 0.00 -0.52 0.00 0.00 37.83 34.67 3dx7 s LYS 6 CO 0.44 0.03 0.01 0.42 -0.92 0.00 0.00 175.35 175.33 3dx7 s ILE 7 N -2.04 0.25 -0.06 2.17 1.01 -1.26 -1.88 121.20 119.39 3dx7 s ILE 7 Ca 0.59 0.13 0.04 0.00 0.00 0.00 0.00 60.65 61.42 3dx7 s ILE 7 Cb -0.12 -0.39 -0.00 0.00 0.01 0.00 0.00 42.46 41.97 3dx7 s ILE 7 CO 0.16 0.20 -0.19 -1.10 0.00 0.00 0.00 174.94 174.02 3dx7 s GLN 8 N 1.56 2.12 -0.13 2.79 -0.21 -0.65 -5.00 119.66 120.15 3dx7 s GLN 8 Ca -0.02 -0.66 0.02 0.00 0.02 0.00 0.00 55.36 54.72 3dx7 s GLN 8 Cb -0.13 -1.75 -0.00 0.00 1.00 0.00 0.00 33.01 32.13 3dx7 s GLN 8 CO -0.03 0.20 -0.18 0.14 -2.12 0.00 0.00 175.29 173.30 3dx7 s VAL 9 N 0.20 2.45 0.18 1.09 -7.23 -1.26 -0.92 120.40 114.91 3dx7 s VAL 9 Ca -0.09 -0.86 -0.24 0.00 -1.81 0.00 0.00 61.98 58.99 3dx7 s VAL 9 Cb -0.14 -2.00 0.06 0.00 0.56 0.00 0.00 36.38 34.86 3dx7 s VAL 9 CO 0.04 0.53 0.96 -0.72 -0.31 0.00 0.00 175.10 175.60 3dx7 s TYR 10 N 0.63 -0.07 0.11 2.82 -0.85 -0.46 -4.47 117.35 115.07 3dx7 s TYR 10 Ca -0.10 -0.29 0.04 0.00 -0.52 0.00 0.00 57.07 56.21 3dx7 s TYR 10 Cb -0.16 0.67 -0.04 0.00 0.38 0.00 0.00 41.96 42.81 3dx7 s TYR 10 CO 0.03 -0.92 0.06 -1.54 -1.52 0.00 0.00 175.55 171.66 3dx7 s SER 11 N -3.06 5.29 0.21 -0.18 1.04 -1.26 0.23 113.70 115.96 3dx7 s SER 11 Ca 0.15 -0.13 -0.10 0.00 0.48 0.00 0.00 55.95 56.35 3dx7 s SER 11 Cb -0.02 -1.33 0.16 0.00 0.10 0.00 0.00 66.02 64.93 3dx7 s SER 11 CO 0.04 0.14 1.88 -0.09 0.98 0.00 0.00 173.24 176.19 3dx7 h ARG 12 N 3.09 0.99 -6.36 4.02 2.43 -1.65 -3.44 114.38 113.46 3dx7 h ARG 12 Ca -0.47 -0.06 -0.63 0.00 -0.81 0.00 0.00 59.98 58.01 3dx7 h ARG 12 Cb 1.18 -0.22 -0.16 0.00 -0.42 0.00 0.00 29.97 30.35 3dx7 h ARG 12 CO 0.62 0.65 -0.78 -1.01 -1.51 0.00 0.00 179.97 177.95 3dx7 s HIS 13 N -6.13 2.32 0.25 2.20 3.76 -1.26 -5.04 115.29 111.38 3dx7 s HIS 13 Ca -0.13 -0.33 -0.30 0.00 -0.15 0.00 0.00 55.06 54.14 3dx7 s HIS 13 Cb 0.15 -1.06 -0.14 0.00 1.11 0.00 0.00 32.58 32.65 3dx7 s HIS 13 CO 0.78 0.63 1.27 -2.30 -0.85 0.00 0.00 174.74 174.27 3dx7 n PRO 14 N -0.29 1.76 -2.26 8.40 -0.02 -1.26 -4.86 135.00 136.47 3dx7 n PRO 14 Ca -0.08 0.62 -0.42 0.00 -2.02 0.00 0.00 63.50 61.60 3dx7 n PRO 14 Cb 0.58 -2.18 -0.03 0.00 -0.02 0.00 0.00 33.50 31.85 3dx7 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3dx7 s ALA 15 N -0.46 3.53 -0.10 3.55 0.00 -1.26 -5.02 121.76 122.00 3dx7 s ALA 15 Ca 0.65 1.00 0.01 0.00 0.00 0.00 0.00 51.96 53.62 3dx7 s ALA 15 Cb -0.68 -3.52 0.02 0.00 0.00 0.00 0.00 23.12 18.94 3dx7 s ALA 15 CO 0.54 -0.60 -0.11 -2.00 0.00 0.00 0.00 175.76 173.60 3dx7 s GLU 16 N 1.27 1.72 0.15 0.00 2.12 -1.26 -5.12 118.70 117.59 3dx7 s GLU 16 Ca 0.63 -0.37 -0.33 0.00 0.36 0.00 0.00 54.97 55.26 3dx7 s GLU 16 Cb -0.34 -1.59 -0.13 0.00 0.26 0.00 0.00 34.13 32.34 3dx7 s GLU 16 CO 0.29 -0.13 1.67 0.09 -0.54 0.00 0.00 175.26 176.64 3dx7 n ASN 17 N 4.43 3.49 0.00 -1.70 3.02 -1.26 -1.58 115.26 121.66 3dx7 n ASN 17 Ca -0.17 1.06 0.00 0.00 -0.03 0.00 0.00 54.58 55.43 3dx7 n ASN 17 Cb 0.51 -1.48 0.00 0.00 -0.61 0.00 0.00 39.78 38.20 3dx7 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dx7 n GLY 18 N 3.74 1.93 3.73 7.41 0.00 0.25 -4.99 105.19 117.27 3dx7 n GLY 18 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 3dx7 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dx7 s LYS 19 N -0.30 4.20 0.58 1.61 3.01 -0.61 -4.97 119.74 123.26 3dx7 s LYS 19 Ca 0.00 -0.04 -0.19 0.00 -1.01 0.00 0.00 55.97 54.72 3dx7 s LYS 19 Cb 0.00 -3.42 -0.04 0.00 -1.01 0.00 0.00 37.83 33.37 3dx7 s LYS 19 CO 0.00 0.28 1.23 0.45 0.51 0.00 0.00 175.35 177.82 3dx7 s SER 20 N 0.37 5.22 0.22 2.83 0.15 -1.26 -4.20 113.70 117.03 3dx7 s SER 20 Ca 0.13 2.45 -0.07 0.00 0.70 0.00 0.00 55.95 59.16 3dx7 s SER 20 Cb -0.12 -2.61 0.03 0.00 -1.71 0.00 0.00 66.02 61.61 3dx7 s SER 20 CO 0.01 -1.58 0.42 -3.20 1.20 0.00 0.00 173.24 170.10 3dx7 n ASN 21 N -1.46 -1.23 -4.21 5.45 2.85 0.83 -4.98 115.26 112.52 3dx7 n ASN 21 Ca 0.13 -1.91 -0.31 0.00 -0.11 0.00 0.00 54.58 52.38 3dx7 n ASN 21 Cb 0.49 2.06 -0.17 0.00 1.24 0.00 0.00 39.78 43.40 3dx7 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3dx7 s PHE 22 N -5.03 2.33 -0.20 1.20 0.40 -1.26 -1.09 117.98 114.33 3dx7 s PHE 22 Ca 0.10 -0.83 -0.15 0.00 -0.60 0.00 0.00 56.93 55.44 3dx7 s PHE 22 Cb -0.02 -1.55 -0.04 0.00 0.51 0.00 0.00 43.02 41.91 3dx7 s PHE 22 CO 0.07 -0.31 0.38 -1.17 0.70 0.00 0.00 175.22 174.89 3dx7 s LEU 23 N 0.16 4.16 -0.06 -0.37 2.96 0.69 -1.50 118.68 124.73 3dx7 s LEU 23 Ca -0.12 0.50 0.04 0.00 -0.22 0.00 0.00 54.13 54.34 3dx7 s LEU 23 Cb -0.16 -2.49 -0.02 0.00 0.50 0.00 0.00 46.19 44.03 3dx7 s LEU 23 CO 0.06 -0.05 -0.17 0.20 -1.32 0.00 0.00 176.35 175.06 3dx7 s ASN 24 N 0.99 3.77 -0.21 3.68 0.01 0.13 -1.61 114.94 121.71 3dx7 s ASN 24 Ca 0.18 -0.29 0.01 0.00 -0.71 0.00 0.00 52.86 52.06 3dx7 s ASN 24 Cb -0.15 -0.87 0.04 0.00 0.41 0.00 0.00 41.25 40.69 3dx7 s ASN 24 CO 0.08 0.31 -0.11 0.00 -1.51 0.00 0.00 177.10 175.86 3dx7 s TYR 26 N 1.34 3.16 -0.12 0.00 5.04 -0.10 -0.71 117.35 125.96 3dx7 s TYR 26 Ca -0.02 -0.26 -0.01 0.00 -2.44 0.00 0.00 57.07 54.34 3dx7 s TYR 26 Cb -0.17 -2.33 -0.02 0.00 0.35 0.00 0.00 41.96 39.79 3dx7 s TYR 26 CO -0.08 -0.32 -0.09 0.14 -1.34 0.00 0.00 175.55 173.86 3dx7 s VAL 27 N 1.67 3.48 0.21 3.14 -7.23 -0.35 -1.63 120.40 119.69 3dx7 s VAL 27 Ca 0.06 -0.52 -0.13 0.00 -1.81 0.00 0.00 61.98 59.58 3dx7 s VAL 27 Cb -0.16 -2.47 0.00 0.00 0.56 0.00 0.00 36.38 34.31 3dx7 s VAL 27 CO 0.07 0.53 0.44 -0.94 -0.31 0.00 0.00 175.10 174.90 3dx7 s SER 28 N 0.03 -0.10 -0.27 4.85 1.04 -0.78 -0.87 113.70 117.59 3dx7 s SER 28 Ca -0.02 -0.80 0.00 0.00 0.48 0.00 0.00 55.95 55.61 3dx7 s SER 28 Cb -0.14 0.55 0.00 0.00 0.10 0.00 0.00 66.02 66.53 3dx7 s SER 28 CO 0.03 -1.06 0.00 0.61 0.98 0.00 0.00 173.24 173.81 3dx7 n GLY 29 N -0.33 0.54 3.85 7.32 0.00 -0.61 -0.11 105.19 115.86 3dx7 n GLY 29 Ca -0.05 -0.26 -0.24 0.00 0.00 0.00 0.00 46.02 45.47 3dx7 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3dx7 s PHE 30 N -1.88 3.20 -0.28 1.61 -0.12 -1.21 -4.47 117.98 114.84 3dx7 s PHE 30 Ca 0.00 -0.04 -0.18 0.00 -0.05 0.00 0.00 56.93 56.66 3dx7 s PHE 30 Cb 0.00 -1.49 0.10 0.00 -0.63 0.00 0.00 43.02 41.01 3dx7 s PHE 30 CO 0.00 0.51 0.81 -1.58 -0.05 0.00 0.00 175.22 174.91 3dx7 s HIS 31 N -1.94 -0.83 0.71 3.49 2.46 -0.57 -0.74 115.29 117.87 3dx7 s HIS 31 Ca 0.32 1.71 -0.12 0.00 0.47 0.00 0.00 55.06 57.45 3dx7 s HIS 31 Cb -0.09 0.48 0.17 0.00 -0.13 0.00 0.00 32.58 33.01 3dx7 s HIS 31 CO 0.25 -0.41 0.74 -0.35 -2.47 0.00 0.00 174.74 172.50 3dx7 n PRO 32 N 3.78 -1.79 0.11 2.88 -0.04 -1.26 0.12 135.00 138.81 3dx7 n PRO 32 Ca -0.18 -1.16 -0.01 0.00 -0.04 0.00 0.00 63.50 62.11 3dx7 n PRO 32 Cb 0.58 -0.96 -0.01 0.00 -0.04 0.00 0.00 33.50 33.06 3dx7 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3dx7 h SER 33 N -1.72 0.00 -2.72 3.54 4.64 -1.99 -3.45 113.55 111.84 3dx7 h SER 33 Ca -0.26 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.54 3dx7 h SER 33 Cb 0.77 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.91 3dx7 h SER 33 CO 0.18 0.67 0.96 -1.81 -0.87 0.00 0.00 176.83 175.96 3dx7 s ASP 34 N -6.55 6.48 -0.12 4.97 1.01 -1.26 -4.97 116.67 116.23 3dx7 s ASP 34 Ca 0.03 2.74 -0.23 0.00 0.71 0.00 0.00 52.55 55.80 3dx7 s ASP 34 Cb 0.09 -2.59 0.05 0.00 1.01 0.00 0.00 42.92 41.48 3dx7 s ASP 34 CO 0.77 -0.91 0.56 -0.51 0.21 0.00 0.00 175.17 175.29 3dx7 s ILE 35 N 1.32 0.01 -0.18 0.77 2.07 -1.26 -4.62 121.20 119.31 3dx7 s ILE 35 Ca 0.73 -0.10 -0.02 0.00 -1.41 0.00 0.00 60.65 59.86 3dx7 s ILE 35 Cb -0.47 -0.83 -0.00 0.00 0.13 0.00 0.00 42.46 41.29 3dx7 s ILE 35 CO 0.32 -0.05 -0.11 -0.70 -1.91 0.00 0.00 174.94 172.49 3dx7 s GLU 36 N -0.53 3.29 -0.07 3.50 2.12 -0.18 -5.00 118.70 121.83 3dx7 s GLU 36 Ca -0.06 -0.69 0.00 0.00 0.36 0.00 0.00 54.97 54.58 3dx7 s GLU 36 Cb -0.03 -2.79 0.02 0.00 0.26 0.00 0.00 34.13 31.59 3dx7 s GLU 36 CO 0.05 -0.07 -0.06 0.08 -0.54 0.00 0.00 175.26 174.72 3dx7 s VAL 37 N 1.07 0.74 0.04 3.70 1.01 -1.26 -0.57 120.40 125.14 3dx7 s VAL 37 Ca -0.00 -0.18 0.08 0.00 0.00 0.00 0.00 61.98 61.88 3dx7 s VAL 37 Cb -0.15 -0.77 -0.03 0.00 0.00 0.00 0.00 36.38 35.43 3dx7 s VAL 37 CO -0.02 0.30 -0.22 -1.81 0.00 0.00 0.00 175.10 173.34 3dx7 s ASP 38 N 1.31 3.51 -0.15 3.32 1.01 -0.02 -4.98 116.67 120.67 3dx7 s ASP 38 Ca -0.04 -0.50 -0.09 0.00 0.71 0.00 0.00 52.55 52.62 3dx7 s ASP 38 Cb -0.14 -0.46 -0.05 0.00 1.01 0.00 0.00 42.92 43.28 3dx7 s ASP 38 CO -0.03 0.26 0.17 -0.76 0.21 0.00 0.00 175.17 175.02 3dx7 s LEU 39 N -1.35 4.31 -0.06 1.23 1.43 -1.26 -0.49 118.68 122.49 3dx7 s LEU 39 Ca 0.13 0.42 0.03 0.00 -1.03 0.00 0.00 54.13 53.68 3dx7 s LEU 39 Cb -0.10 -2.15 -0.02 0.00 0.03 0.00 0.00 46.19 43.95 3dx7 s LEU 39 CO 0.04 0.28 -0.15 -0.76 0.23 0.00 0.00 176.35 175.99 3dx7 s LEU 40 N -0.34 2.68 -0.25 1.79 1.43 0.50 -0.72 118.68 123.77 3dx7 s LEU 40 Ca 0.13 -0.24 -0.01 0.00 -1.03 0.00 0.00 54.13 52.98 3dx7 s LEU 40 Cb -0.12 -1.55 0.03 0.00 0.03 0.00 0.00 46.19 44.58 3dx7 s LEU 40 CO 0.02 0.31 -0.08 -0.75 0.23 0.00 0.00 176.35 176.09 3dx7 s LYS 41 N -0.53 2.75 -1.51 1.70 2.20 0.37 -1.82 119.74 122.89 3dx7 s LYS 41 Ca 0.07 -1.03 -0.10 0.00 -0.36 0.00 0.00 55.97 54.56 3dx7 s LYS 41 Cb -0.12 -2.94 0.07 0.00 -1.51 0.00 0.00 37.83 33.34 3dx7 s LYS 41 CO 0.01 -0.41 0.75 0.09 -0.36 0.00 0.00 175.35 175.43 3dx7 n ASN 42 N 4.63 -2.76 0.00 1.43 3.02 0.95 -1.57 115.26 120.96 3dx7 n ASN 42 Ca -0.16 -0.90 0.00 0.00 -0.03 0.00 0.00 54.58 53.49 3dx7 n ASN 42 Cb 0.46 -3.42 0.00 0.00 -0.61 0.00 0.00 39.78 36.21 3dx7 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dx7 n GLY 43 N -1.67 1.28 3.54 7.41 0.00 -1.26 -5.03 105.19 109.46 3dx7 n GLY 43 Ca -0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 3dx7 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dx7 s GLU 44 N -0.13 2.54 0.11 1.61 0.41 -0.61 -5.02 118.70 117.61 3dx7 s GLU 44 Ca 0.00 -0.70 -0.31 0.00 -0.41 0.00 0.00 54.97 53.55 3dx7 s GLU 44 Cb 0.00 -2.46 -0.08 0.00 -1.78 0.00 0.00 34.13 29.81 3dx7 s GLU 44 CO 0.00 0.62 1.43 0.50 -0.49 0.00 0.00 175.26 177.32 3dx7 s ARG 45 N -1.07 4.29 0.01 1.61 3.52 -1.26 -0.48 118.95 125.57 3dx7 s ARG 45 Ca 0.14 2.13 -0.30 0.00 -0.13 0.00 0.00 55.73 57.57 3dx7 s ARG 45 Cb -0.11 -3.27 -0.03 0.00 -1.56 0.00 0.00 34.95 29.98 3dx7 s ARG 45 CO 0.04 -0.49 1.00 0.42 -0.81 0.00 0.00 175.30 175.45 3dx7 s ILE 46 N 1.26 4.80 0.45 4.11 1.01 0.11 -4.89 121.20 128.06 3dx7 s ILE 46 Ca 0.66 2.01 -0.13 0.00 0.00 0.00 0.00 60.65 63.20 3dx7 s ILE 46 Cb -0.38 -4.29 -0.07 0.00 0.01 0.00 0.00 42.46 37.73 3dx7 s ILE 46 CO 0.30 0.16 0.86 -1.61 0.00 0.00 0.00 174.94 174.65 3dx7 s GLU 47 N 1.00 3.83 -1.60 2.79 2.02 -1.26 -4.27 118.70 121.22 3dx7 s GLU 47 Ca 0.52 0.65 -0.04 0.00 0.02 0.00 0.00 54.97 56.13 3dx7 s GLU 47 Cb -0.22 -2.29 0.01 0.00 0.10 0.00 0.00 34.13 31.74 3dx7 s GLU 47 CO 0.28 -0.14 0.45 1.63 0.02 0.00 0.00 175.26 177.49 3dx7 n LYS 48 N -1.47 -4.03 -2.02 1.61 5.02 -1.26 -4.97 118.16 111.04 3dx7 n LYS 48 Ca 0.04 0.91 -0.41 0.00 -2.02 0.00 0.00 58.31 56.83 3dx7 n LYS 48 Cb 0.54 -5.72 -0.02 0.00 -0.02 0.00 0.00 35.03 29.81 3dx7 n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3dx7 s VAL 49 N -3.13 2.57 0.31 -0.18 1.01 -1.26 -4.99 120.40 114.72 3dx7 s VAL 49 Ca 0.23 0.53 0.07 0.00 0.00 0.00 0.00 61.98 62.81 3dx7 s VAL 49 Cb -0.10 -3.34 -0.03 0.00 0.00 0.00 0.00 36.38 32.91 3dx7 s VAL 49 CO 0.28 0.11 0.32 -1.61 0.00 0.00 0.00 175.10 174.20 3dx7 s GLU 50 N -1.28 2.93 0.10 2.72 2.02 -0.79 -4.93 118.70 119.46 3dx7 s GLU 50 Ca 0.54 -1.13 -0.10 0.00 0.02 0.00 0.00 54.97 54.30 3dx7 s GLU 50 Cb -0.42 -2.61 0.00 0.00 0.10 0.00 0.00 34.13 31.20 3dx7 s GLU 50 CO 0.51 0.19 0.23 -3.38 0.02 0.00 0.00 175.26 172.82 3dx7 s HIS 51 N -2.21 0.14 0.87 1.61 -3.43 -1.26 -0.95 115.29 110.05 3dx7 s HIS 51 Ca 0.39 -0.55 -0.12 0.00 -0.80 0.00 0.00 55.06 53.99 3dx7 s HIS 51 Cb -0.07 -0.02 0.11 0.00 -1.43 0.00 0.00 32.58 31.17 3dx7 s HIS 51 CO 0.27 -0.58 1.13 -1.54 -2.00 0.00 0.00 174.74 172.02 3dx7 s SER 52 N -2.87 3.92 0.14 7.38 1.04 -0.16 -4.99 113.70 118.16 3dx7 s SER 52 Ca 0.06 1.01 -0.30 0.00 0.48 0.00 0.00 55.95 57.20 3dx7 s SER 52 Cb 0.04 -1.62 -0.07 0.00 0.10 0.00 0.00 66.02 64.48 3dx7 s SER 52 CO -0.10 -2.30 1.00 -1.81 0.98 0.00 0.00 173.24 171.01 3dx7 s ASP 53 N -4.09 7.45 -0.02 7.02 1.01 -1.26 -4.79 116.67 121.99 3dx7 s ASP 53 Ca 0.63 1.88 -0.35 0.00 0.71 0.00 0.00 52.55 55.42 3dx7 s ASP 53 Cb -0.14 -2.59 -0.13 0.00 1.01 0.00 0.00 42.92 41.07 3dx7 s ASP 53 CO 0.53 -0.09 1.75 -0.11 0.21 0.00 0.00 175.17 177.46 3dx7 n LEU 54 N 2.59 3.18 -4.30 1.23 7.94 -1.26 -4.94 117.00 121.43 3dx7 n LEU 54 Ca 0.02 1.02 -0.18 0.00 -1.11 0.00 0.00 56.01 55.76 3dx7 n LEU 54 Cb 0.48 -1.36 -0.09 0.00 0.53 0.00 0.00 43.42 42.98 3dx7 n LEU 54 CO 0.52 -0.20 -0.17 -0.55 -1.11 0.00 0.00 177.39 175.88 3dx7 s SER 55 N 2.92 1.40 0.08 1.96 0.15 -1.22 -5.05 113.70 113.94 3dx7 s SER 55 Ca 0.89 -1.62 -0.08 0.00 0.70 0.00 0.00 55.95 55.84 3dx7 s SER 55 Cb -0.73 0.46 -0.00 0.00 -1.71 0.00 0.00 66.02 64.04 3dx7 s SER 55 CO 0.48 -0.95 0.18 0.72 1.20 0.00 0.00 173.24 174.87 3dx7 s PHE 56 N -3.63 0.15 0.73 3.44 -0.12 -1.26 -1.35 117.98 115.95 3dx7 s PHE 56 Ca 0.38 -0.56 -0.05 0.00 -0.05 0.00 0.00 56.93 56.65 3dx7 s PHE 56 Cb 0.04 -0.07 0.11 0.00 -0.63 0.00 0.00 43.02 42.47 3dx7 s PHE 56 CO 0.20 -0.52 1.03 -1.12 -0.05 0.00 0.00 175.22 174.76 3dx7 s SER 57 N -2.75 4.41 0.57 1.98 0.01 0.32 -4.92 113.70 113.32 3dx7 s SER 57 Ca 0.04 0.05 0.25 0.00 1.31 0.00 0.00 55.95 57.60 3dx7 s SER 57 Cb 0.04 -0.52 1.57 0.00 0.21 0.00 0.00 66.02 67.32 3dx7 s SER 57 CO -0.10 -1.83 2.14 0.11 0.41 0.00 0.00 173.24 173.97 3dx7 h LYS 58 N -0.66 0.00 -0.35 12.44 1.57 -2.03 0.15 116.57 127.69 3dx7 h LYS 58 Ca -0.41 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.37 3dx7 h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 3dx7 h LYS 58 CO 0.48 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.96 3dx7 n ASP 59 N -4.07 1.79 0.00 0.86 5.75 -1.26 -4.92 116.55 114.70 3dx7 n ASP 59 Ca 0.00 -2.02 0.00 0.00 -0.01 0.00 0.00 54.79 52.76 3dx7 n ASP 59 Cb 0.24 -0.23 0.00 0.00 -1.03 0.00 0.00 41.12 40.10 3dx7 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3dx7 n TRP 60 N 0.43 0.00 -2.48 2.11 7.02 0.51 -5.01 117.44 120.01 3dx7 n TRP 60 Ca 0.11 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.21 3dx7 n TRP 60 Cb 0.29 -0.03 -0.04 0.00 -2.42 0.00 0.00 31.31 29.12 3dx7 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3dx7 s SER 61 N -3.65 6.79 0.42 -0.99 1.04 -1.26 -4.66 113.70 111.39 3dx7 s SER 61 Ca 0.00 2.14 -0.07 0.00 0.48 0.00 0.00 55.95 58.49 3dx7 s SER 61 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.47 3dx7 s SER 61 CO 0.00 -0.47 0.75 -0.36 0.98 0.00 0.00 173.24 174.13 3dx7 s PHE 62 N -1.53 3.51 -0.01 5.02 0.40 0.08 -0.52 117.98 124.93 3dx7 s PHE 62 Ca 0.55 0.89 -0.06 0.00 -0.60 0.00 0.00 56.93 57.71 3dx7 s PHE 62 Cb -0.25 -2.33 0.00 0.00 0.51 0.00 0.00 43.02 40.95 3dx7 s PHE 62 CO 0.32 -0.14 0.12 1.52 0.70 0.00 0.00 175.22 177.74 3dx7 s TYR 63 N -2.49 0.00 -0.03 0.36 -0.85 -0.45 -1.57 117.35 112.32 3dx7 s TYR 63 Ca 0.49 -0.01 -0.06 0.00 -0.52 0.00 0.00 57.07 56.96 3dx7 s TYR 63 Cb -0.10 -0.03 0.01 0.00 0.38 0.00 0.00 41.96 42.22 3dx7 s TYR 63 CO 0.37 -0.21 0.15 -0.51 -1.52 0.00 0.00 175.55 173.82 3dx7 s LEU 64 N -0.95 1.47 -0.20 -3.49 1.43 -0.05 -3.38 118.68 113.51 3dx7 s LEU 64 Ca -0.10 0.08 -0.04 0.00 -1.03 0.00 0.00 54.13 53.04 3dx7 s LEU 64 Cb -0.06 0.59 -0.02 0.00 0.03 0.00 0.00 46.19 46.74 3dx7 s LEU 64 CO 0.01 -0.19 -0.03 -0.22 0.23 0.00 0.00 176.35 176.14 3dx7 s LEU 65 N -0.56 3.05 -0.11 1.79 2.96 -1.26 -1.22 118.68 123.33 3dx7 s LEU 65 Ca -0.06 -0.29 -0.04 0.00 -0.22 0.00 0.00 54.13 53.52 3dx7 s LEU 65 Cb -0.04 -1.76 -0.04 0.00 0.50 0.00 0.00 46.19 44.85 3dx7 s LEU 65 CO 0.01 0.05 0.04 -0.31 -1.32 0.00 0.00 176.35 174.81 3dx7 s TYR 66 N 1.09 3.27 0.02 5.38 1.51 0.11 -0.99 117.35 127.74 3dx7 s TYR 66 Ca 0.02 0.23 -0.20 0.00 -1.01 0.00 0.00 57.07 56.10 3dx7 s TYR 66 Cb -0.15 -1.87 0.04 0.00 -0.11 0.00 0.00 41.96 39.88 3dx7 s TYR 66 CO 0.00 0.47 0.46 1.52 -1.11 0.00 0.00 175.55 176.89 3dx7 s TYR 67 N -0.69 -0.35 -0.05 2.71 -0.85 -0.13 -0.52 117.35 117.48 3dx7 s TYR 67 Ca 0.11 0.43 -0.21 0.00 -0.52 0.00 0.00 57.07 56.89 3dx7 s TYR 67 Cb -0.12 0.25 0.04 0.00 0.38 0.00 0.00 41.96 42.52 3dx7 s TYR 67 CO 0.02 -0.55 0.47 -0.08 -1.52 0.00 0.00 175.55 173.89 3dx7 s THR 68 N -2.02 0.03 0.30 -3.49 -1.32 -0.64 -1.89 115.64 106.61 3dx7 s THR 68 Ca -0.08 -0.25 -0.29 0.00 -1.21 0.00 0.00 61.69 59.86 3dx7 s THR 68 Cb -0.02 -0.77 -0.10 0.00 -1.51 0.00 0.00 72.50 70.11 3dx7 s THR 68 CO 0.01 -0.14 1.19 -1.61 -2.21 0.00 0.00 174.62 171.87 3dx7 s GLU 69 N -1.11 4.51 0.07 7.08 2.02 -1.26 -0.22 118.70 129.79 3dx7 s GLU 69 Ca -0.11 1.99 -0.18 0.00 0.02 0.00 0.00 54.97 56.68 3dx7 s GLU 69 Cb -0.03 -3.14 0.04 0.00 0.10 0.00 0.00 34.13 31.10 3dx7 s GLU 69 CO 0.06 0.03 0.44 -0.59 0.02 0.00 0.00 175.26 175.21 3dx7 s PHE 70 N -1.12 -0.29 -0.36 1.61 -0.00 -0.25 -4.84 117.98 112.74 3dx7 s PHE 70 Ca 0.47 0.18 0.01 0.00 -0.00 0.00 0.00 56.93 57.59 3dx7 s PHE 70 Cb -0.35 0.26 0.10 0.00 -0.00 0.00 0.00 43.02 43.03 3dx7 s PHE 70 CO 0.46 -0.63 0.09 0.99 -0.00 0.00 0.00 175.22 176.13 3dx7 s THR 71 N -2.89 2.68 0.68 -4.49 2.01 -1.26 -0.12 115.64 112.25 3dx7 s THR 71 Ca -0.03 -2.12 -0.16 0.00 0.31 0.00 0.00 61.69 59.70 3dx7 s THR 71 Cb -0.00 -2.86 0.01 0.00 0.01 0.00 0.00 72.50 69.66 3dx7 s THR 71 CO -0.05 -0.55 1.18 -2.16 -0.69 0.00 0.00 174.62 172.35 3dx7 s PRO 72 N 1.03 2.50 0.31 4.92 0.04 -1.26 -4.76 135.00 137.79 3dx7 s PRO 72 Ca 0.07 1.69 0.05 0.00 0.04 0.00 0.00 61.00 62.85 3dx7 s PRO 72 Cb -0.20 -1.89 -0.03 0.00 0.04 0.00 0.00 34.50 32.42 3dx7 s PRO 72 CO -0.06 -1.54 0.23 0.95 0.04 0.00 0.00 177.00 176.62 3dx7 s THR 73 N -1.97 0.08 0.20 1.26 -4.23 -1.26 -0.58 115.64 109.13 3dx7 s THR 73 Ca 0.73 -2.00 -0.03 0.00 -1.18 0.00 0.00 61.69 59.21 3dx7 s THR 73 Cb -0.27 -2.49 -0.04 0.00 1.34 0.00 0.00 72.50 71.04 3dx7 s THR 73 CO 0.41 0.00 1.52 -0.08 -0.54 0.00 0.00 174.62 175.93 3dx7 h GLU 74 N 2.20 0.57 0.17 3.99 4.81 -1.97 -3.36 114.58 120.98 3dx7 h GLU 74 Ca -0.29 -0.34 -0.34 0.00 -0.13 0.00 0.00 59.36 58.26 3dx7 h GLU 74 Cb 1.24 0.03 0.01 0.00 0.63 0.00 0.00 28.75 30.66 3dx7 h GLU 74 CO 0.42 0.94 -1.72 1.57 -0.73 0.00 0.00 179.01 179.50 3dx7 h LYS 75 N 0.44 0.36 -6.63 1.92 2.10 -2.02 -3.47 116.57 109.28 3dx7 h LYS 75 Ca 0.02 -0.62 -0.53 0.00 -2.00 0.00 0.00 60.65 57.52 3dx7 h LYS 75 Cb 1.05 0.23 0.03 0.00 -0.90 0.00 0.00 32.23 32.64 3dx7 h LYS 75 CO 0.10 1.30 0.65 -0.51 -2.00 0.00 0.00 179.45 178.98 3dx7 s ASP 76 N -7.24 6.92 -0.14 7.07 1.01 -1.26 -5.01 116.67 118.02 3dx7 s ASP 76 Ca -0.17 2.33 -0.04 0.00 0.71 0.00 0.00 52.55 55.38 3dx7 s ASP 76 Cb 0.05 -2.60 -0.03 0.00 1.01 0.00 0.00 42.92 41.35 3dx7 s ASP 76 CO 0.83 -0.53 -0.00 -1.61 0.21 0.00 0.00 175.17 174.07 3dx7 s GLU 77 N 0.22 3.50 0.16 8.23 2.02 -1.26 -4.68 118.70 126.89 3dx7 s GLU 77 Ca 0.58 -0.44 0.11 0.00 0.02 0.00 0.00 54.97 55.24 3dx7 s GLU 77 Cb -0.36 -2.94 -0.04 0.00 0.10 0.00 0.00 34.13 30.90 3dx7 s GLU 77 CO 0.36 0.41 -0.24 0.71 0.02 0.00 0.00 175.26 176.52 3dx7 s TYR 78 N -0.07 2.35 0.25 1.61 1.51 -1.26 -0.04 117.35 121.70 3dx7 s TYR 78 Ca 0.03 -0.35 -0.18 0.00 -1.01 0.00 0.00 57.07 55.57 3dx7 s TYR 78 Cb -0.13 -1.21 0.02 0.00 -0.11 0.00 0.00 41.96 40.53 3dx7 s TYR 78 CO 0.02 0.43 0.61 0.00 -1.11 0.00 0.00 175.55 175.50 3dx7 s ALA 79 N -1.41 -0.90 -0.09 3.71 0.00 -0.75 -0.46 121.76 121.85 3dx7 s ALA 79 Ca 0.18 -0.42 0.03 0.00 0.00 0.00 0.00 51.96 51.76 3dx7 s ALA 79 Cb -0.09 0.91 0.01 0.00 0.00 0.00 0.00 23.12 23.95 3dx7 s ALA 79 CO 0.09 -0.93 -0.18 0.00 0.00 0.00 0.00 175.76 174.74 3dx7 s ARG 81 N 0.62 3.46 -0.07 0.00 3.52 0.36 -0.62 118.95 126.22 3dx7 s ARG 81 Ca -0.14 -0.61 0.03 0.00 -0.13 0.00 0.00 55.73 54.88 3dx7 s ARG 81 Cb -0.16 -2.90 0.00 0.00 -1.56 0.00 0.00 34.95 30.33 3dx7 s ARG 81 CO 0.04 0.02 -0.16 0.08 -0.81 0.00 0.00 175.30 174.47 3dx7 s VAL 82 N 0.91 1.44 0.06 7.11 1.01 0.00 -0.84 120.40 130.09 3dx7 s VAL 82 Ca -0.01 -0.68 0.08 0.00 0.00 0.00 0.00 61.98 61.38 3dx7 s VAL 82 Cb -0.15 -1.27 -0.03 0.00 0.00 0.00 0.00 36.38 34.93 3dx7 s VAL 82 CO 0.01 0.42 -0.23 0.21 0.00 0.00 0.00 175.10 175.51 3dx7 s ASN 83 N 0.39 2.75 0.13 3.32 3.84 0.27 -0.35 114.94 125.29 3dx7 s ASN 83 Ca -0.12 -0.59 -0.15 0.00 0.21 0.00 0.00 52.86 52.20 3dx7 s ASN 83 Cb -0.15 -0.21 0.03 0.00 -0.55 0.00 0.00 41.25 40.36 3dx7 s ASN 83 CO 0.04 0.17 0.39 -2.28 -2.79 0.00 0.00 177.10 172.64 3dx7 s HIS 84 N -0.90 -0.13 0.56 0.43 5.65 -1.26 -1.01 115.29 118.63 3dx7 s HIS 84 Ca 0.09 -0.20 0.25 0.00 0.25 0.00 0.00 55.06 55.45 3dx7 s HIS 84 Cb -0.09 0.23 1.63 0.00 -1.18 0.00 0.00 32.58 33.17 3dx7 s HIS 84 CO 0.03 -0.72 2.22 -0.24 -0.65 0.00 0.00 174.74 175.38 3dx7 h VAL 85 N 2.38 0.69 0.00 0.89 3.04 -1.95 -1.59 116.25 119.71 3dx7 h VAL 85 Ca -0.33 -0.01 0.00 0.00 -1.01 0.00 0.00 66.70 65.35 3dx7 h VAL 85 Cb 1.25 1.00 0.00 0.00 -2.01 0.00 0.00 31.29 31.53 3dx7 h VAL 85 CO 0.46 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.38 3dx7 n THR 86 N -4.09 0.44 -4.21 3.17 -2.24 -1.26 -4.77 114.28 101.33 3dx7 n THR 86 Ca -0.03 0.03 -0.34 0.00 -2.27 0.00 0.00 64.05 61.44 3dx7 n THR 86 Cb 0.09 -0.71 -0.11 0.00 -2.10 0.00 0.00 70.33 67.50 3dx7 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3dx7 s LEU 87 N -3.45 3.46 0.13 3.22 1.43 -0.60 -4.99 118.68 117.87 3dx7 s LEU 87 Ca 0.11 -0.06 -0.16 0.00 -1.03 0.00 0.00 54.13 52.99 3dx7 s LEU 87 Cb 0.14 -1.86 -0.01 0.00 0.03 0.00 0.00 46.19 44.50 3dx7 s LEU 87 CO 0.46 0.16 1.67 0.28 0.23 0.00 0.00 176.35 179.15 3dx7 h SER 88 N 6.81 0.55 -4.04 2.29 0.02 -1.86 -3.43 113.55 113.89 3dx7 h SER 88 Ca -0.34 -0.18 -0.36 0.00 -0.84 0.00 0.00 61.79 60.08 3dx7 h SER 88 Cb 1.18 -0.14 -0.16 0.00 0.14 0.00 0.00 62.40 63.41 3dx7 h SER 88 CO 0.65 0.59 -0.73 -1.10 -1.14 0.00 0.00 176.83 175.10 3dx7 s GLN 89 N -5.49 1.01 0.29 3.45 -0.21 -1.26 -5.11 119.66 112.33 3dx7 s GLN 89 Ca -0.13 -1.33 -0.30 0.00 0.02 0.00 0.00 55.36 53.62 3dx7 s GLN 89 Cb 0.10 -0.70 -0.13 0.00 1.00 0.00 0.00 33.01 33.28 3dx7 s GLN 89 CO 0.75 0.11 1.32 -2.30 -2.12 0.00 0.00 175.29 173.05 3dx7 n PRO 90 N 0.17 2.00 -3.50 2.91 -0.02 -1.26 -4.93 135.00 130.37 3dx7 n PRO 90 Ca -0.13 0.71 -0.37 0.00 -2.02 0.00 0.00 63.50 61.69 3dx7 n PRO 90 Cb 0.59 -2.30 -0.08 0.00 -0.02 0.00 0.00 33.50 31.69 3dx7 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dx7 s LYS 91 N -1.12 4.19 -0.19 -0.52 2.20 0.53 -4.88 119.74 119.94 3dx7 s LYS 91 Ca 0.62 0.06 -0.07 0.00 -0.36 0.00 0.00 55.97 56.22 3dx7 s LYS 91 Cb -0.62 -3.49 -0.04 0.00 -1.51 0.00 0.00 37.83 32.17 3dx7 s LYS 91 CO 0.56 0.09 0.05 0.42 -0.36 0.00 0.00 175.35 176.11 3dx7 s ILE 92 N 0.92 4.53 -0.18 5.43 1.01 -1.26 -0.82 121.20 130.82 3dx7 s ILE 92 Ca 0.16 -0.12 0.00 0.00 0.00 0.00 0.00 60.65 60.69 3dx7 s ILE 92 Cb -0.14 -3.05 0.01 0.00 0.01 0.00 0.00 42.46 39.30 3dx7 s ILE 92 CO 0.05 0.44 -0.18 -0.69 0.00 0.00 0.00 174.94 174.57 3dx7 s VAL 93 N 0.63 2.28 0.29 2.92 1.01 0.20 -4.97 120.40 122.76 3dx7 s VAL 93 Ca 0.02 -0.87 -0.27 0.00 0.00 0.00 0.00 61.98 60.86 3dx7 s VAL 93 Cb -0.13 -1.97 -0.10 0.00 0.00 0.00 0.00 36.38 34.19 3dx7 s VAL 93 CO 0.02 0.52 0.94 -0.54 0.00 0.00 0.00 175.10 176.04 3dx7 s LYS 94 N 1.25 4.67 -0.02 2.72 3.01 -1.26 -0.82 119.74 129.29 3dx7 s LYS 94 Ca 0.03 1.38 -0.30 0.00 -1.01 0.00 0.00 55.97 56.07 3dx7 s LYS 94 Cb -0.14 -2.96 -0.05 0.00 -1.01 0.00 0.00 37.83 33.67 3dx7 s LYS 94 CO -0.10 0.36 1.37 -0.46 0.51 0.00 0.00 175.35 177.04 3dx7 s TRP 95 N -1.47 2.87 -0.22 3.18 -0.00 0.39 -4.88 118.94 118.80 3dx7 s TRP 95 Ca 0.47 0.86 0.01 0.00 -0.00 0.00 0.00 56.10 57.44 3dx7 s TRP 95 Cb -0.21 -3.63 0.03 0.00 -0.00 0.00 0.00 33.47 29.66 3dx7 s TRP 95 CO 0.26 -2.30 -0.13 0.34 -0.00 0.00 0.00 176.95 175.13 3dx7 s ASP 96 N 1.89 3.87 0.12 5.86 -1.08 -1.26 -4.78 116.67 121.28 3dx7 s ASP 96 Ca 0.63 -0.91 0.15 0.00 -0.52 0.00 0.00 52.55 51.90 3dx7 s ASP 96 Cb -0.30 -1.56 0.67 0.00 -1.46 0.00 0.00 42.92 40.27 3dx7 s ASP 96 CO 0.25 -0.09 1.46 -2.11 0.52 0.00 0.00 175.17 175.21 3dx7 n ARG 97 N 4.59 0.07 -0.33 4.34 1.85 -1.26 -1.55 116.66 124.37 3dx7 n ARG 97 Ca -0.18 0.40 0.09 0.00 -1.00 0.00 0.00 57.85 57.16 3dx7 n ARG 97 Cb 0.47 -1.67 0.26 0.00 -1.05 0.00 0.00 32.46 30.47 3dx7 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3dx7 n ASP 98 N -1.81 3.21 0.00 2.89 8.00 -1.26 -4.81 116.55 122.77 3dx7 n ASP 98 Ca 0.02 -2.07 0.00 0.00 0.71 0.00 0.00 54.79 53.44 3dx7 n ASP 98 Cb 0.13 -0.41 0.00 0.00 -0.02 0.00 0.00 41.12 40.82 3dx7 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04