#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dx6 n GLN 2 N 0.00 1.73 -4.49 9.51 6.02 -0.57 -4.29 117.38 125.29 3dx6 n GLN 2 Ca 0.00 0.00 -0.25 0.00 -0.01 0.00 0.00 57.00 56.74 3dx6 n GLN 2 Cb 0.00 -0.84 -0.17 0.00 1.02 0.00 0.00 30.24 30.25 3dx6 n GLN 2 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3dx6 s ARG 3 N -1.68 1.75 0.22 -1.09 0.52 0.23 -4.96 118.95 113.94 3dx6 s ARG 3 Ca 0.00 -0.41 -0.19 0.00 -0.52 0.00 0.00 55.73 54.61 3dx6 s ARG 3 Cb 0.00 -1.49 -0.08 0.00 0.52 0.00 0.00 34.95 33.90 3dx6 s ARG 3 CO 0.00 -0.02 0.71 -0.08 0.02 0.00 0.00 175.30 175.93 3dx6 s THR 4 N 0.84 4.61 0.26 0.02 -1.32 -1.26 -1.49 115.64 117.30 3dx6 s THR 4 Ca -0.11 1.21 -0.29 0.00 -1.21 0.00 0.00 61.69 61.28 3dx6 s THR 4 Cb -0.15 -3.82 -0.09 0.00 -1.51 0.00 0.00 72.50 66.92 3dx6 s THR 4 CO 0.02 0.17 1.18 -2.16 -2.21 0.00 0.00 174.62 171.62 3dx6 s PRO 5 N -2.07 4.53 0.48 7.08 0.04 -1.26 -4.32 135.00 139.47 3dx6 s PRO 5 Ca 0.44 1.92 -0.19 0.00 0.04 0.00 0.00 61.00 63.21 3dx6 s PRO 5 Cb -0.16 -3.18 -0.09 0.00 0.04 0.00 0.00 34.50 31.11 3dx6 s PRO 5 CO 0.20 0.02 0.98 0.15 0.04 0.00 0.00 177.00 178.40 3dx6 s LYS 6 N -1.11 4.01 -0.05 4.56 1.02 0.18 -4.92 119.74 123.43 3dx6 s LYS 6 Ca 0.48 1.12 -0.01 0.00 0.02 0.00 0.00 55.97 57.58 3dx6 s LYS 6 Cb -0.34 -2.14 0.03 0.00 -0.52 0.00 0.00 37.83 34.86 3dx6 s LYS 6 CO 0.42 -0.22 0.03 0.42 -0.92 0.00 0.00 175.35 175.08 3dx6 s ILE 7 N -2.30 0.09 -0.09 2.17 1.01 -1.26 -2.18 121.20 118.65 3dx6 s ILE 7 Ca 0.62 0.27 0.03 0.00 0.00 0.00 0.00 60.65 61.57 3dx6 s ILE 7 Cb -0.11 -0.29 0.01 0.00 0.01 0.00 0.00 42.46 42.08 3dx6 s ILE 7 CO 0.21 0.20 -0.19 -1.10 0.00 0.00 0.00 174.94 174.06 3dx6 s GLN 8 N 1.88 2.52 -0.15 2.79 -0.21 -0.37 -4.99 119.66 121.13 3dx6 s GLN 8 Ca 0.02 -0.69 -0.00 0.00 0.02 0.00 0.00 55.36 54.70 3dx6 s GLN 8 Cb -0.12 -1.95 -0.01 0.00 1.00 0.00 0.00 33.01 31.92 3dx6 s GLN 8 CO -0.04 0.11 -0.13 0.08 -2.12 0.00 0.00 175.29 173.20 3dx6 s VAL 9 N 0.49 2.96 0.09 1.09 1.01 -1.26 -0.36 120.40 124.42 3dx6 s VAL 9 Ca -0.17 -0.68 -0.27 0.00 0.00 0.00 0.00 61.98 60.87 3dx6 s VAL 9 Cb -0.17 -2.25 0.08 0.00 0.00 0.00 0.00 36.38 34.04 3dx6 s VAL 9 CO 0.07 0.51 0.95 -0.72 0.00 0.00 0.00 175.10 175.90 3dx6 s TYR 10 N 0.59 -0.21 0.23 5.22 1.13 -0.78 -4.53 117.35 119.01 3dx6 s TYR 10 Ca -0.08 -0.03 0.05 0.00 -1.41 0.00 0.00 57.07 55.61 3dx6 s TYR 10 Cb -0.16 0.60 -0.03 0.00 -1.10 0.00 0.00 41.96 41.27 3dx6 s TYR 10 CO 0.03 -0.70 0.30 -1.54 -2.51 0.00 0.00 175.55 171.13 3dx6 s SER 11 N -2.78 6.06 0.04 -0.18 1.04 -1.26 -0.20 113.70 116.43 3dx6 s SER 11 Ca 0.10 -0.02 -0.22 0.00 0.48 0.00 0.00 55.95 56.29 3dx6 s SER 11 Cb -0.01 -1.72 -0.14 0.00 0.10 0.00 0.00 66.02 64.25 3dx6 s SER 11 CO -0.02 -0.04 1.45 -0.09 0.98 0.00 0.00 173.24 175.52 3dx6 h ARG 12 N 1.40 0.20 -6.16 4.02 2.43 -1.62 -3.45 114.38 111.20 3dx6 h ARG 12 Ca -0.51 -0.07 -0.55 0.00 -0.81 0.00 0.00 59.98 58.05 3dx6 h ARG 12 Cb 1.23 -0.01 -0.09 0.00 -0.42 0.00 0.00 29.97 30.68 3dx6 h ARG 12 CO 0.62 0.47 -0.60 -1.01 -1.51 0.00 0.00 179.97 177.94 3dx6 s HIS 13 N -4.87 2.73 0.25 2.20 3.76 -1.26 -5.04 115.29 113.06 3dx6 s HIS 13 Ca -0.14 -0.27 -0.31 0.00 -0.15 0.00 0.00 55.06 54.19 3dx6 s HIS 13 Cb 0.05 -1.37 -0.14 0.00 1.11 0.00 0.00 32.58 32.24 3dx6 s HIS 13 CO 0.71 0.52 1.32 -2.30 -0.85 0.00 0.00 174.74 174.13 3dx6 n PRO 14 N -1.00 1.87 -2.46 8.40 -0.02 -1.26 -4.88 135.00 135.64 3dx6 n PRO 14 Ca -0.05 0.66 -0.42 0.00 -2.02 0.00 0.00 63.50 61.67 3dx6 n PRO 14 Cb 0.60 -2.26 -0.03 0.00 -0.02 0.00 0.00 33.50 31.78 3dx6 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3dx6 s ALA 15 N -0.31 3.37 -0.10 3.55 0.00 -1.26 -5.02 121.76 122.00 3dx6 s ALA 15 Ca 0.66 0.83 -0.02 0.00 0.00 0.00 0.00 51.96 53.43 3dx6 s ALA 15 Cb -0.67 -3.41 0.04 0.00 0.00 0.00 0.00 23.12 19.07 3dx6 s ALA 15 CO 0.53 -0.37 0.03 -2.00 0.00 0.00 0.00 175.76 173.95 3dx6 s GLU 16 N 0.64 0.43 0.09 0.00 2.12 -1.26 -5.12 118.70 115.60 3dx6 s GLU 16 Ca 0.56 0.06 -0.36 0.00 0.36 0.00 0.00 54.97 55.58 3dx6 s GLU 16 Cb -0.29 -1.15 -0.16 0.00 0.26 0.00 0.00 34.13 32.78 3dx6 s GLU 16 CO 0.31 -0.40 1.38 0.09 -0.54 0.00 0.00 175.26 176.10 3dx6 n ASN 17 N 5.17 1.86 0.00 -1.70 3.02 -1.26 -1.29 115.26 121.07 3dx6 n ASN 17 Ca -0.07 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.60 3dx6 n ASN 17 Cb 0.49 -1.22 0.00 0.00 -0.61 0.00 0.00 39.78 38.44 3dx6 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dx6 n GLY 18 N 2.68 1.21 3.70 7.41 0.00 -0.22 -5.00 105.19 114.97 3dx6 n GLY 18 Ca 0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.85 3dx6 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3dx6 s LYS 19 N -0.24 4.13 0.44 1.61 2.20 -0.41 -4.98 119.74 122.48 3dx6 s LYS 19 Ca 0.00 -0.25 -0.26 0.00 -0.36 0.00 0.00 55.97 55.10 3dx6 s LYS 19 Cb 0.00 -3.39 -0.09 0.00 -1.51 0.00 0.00 37.83 32.84 3dx6 s LYS 19 CO 0.00 0.26 1.41 0.45 -0.36 0.00 0.00 175.35 177.11 3dx6 s SER 20 N 0.45 6.00 0.23 1.43 0.15 -1.26 -4.18 113.70 116.51 3dx6 s SER 20 Ca 0.07 2.88 -0.06 0.00 0.70 0.00 0.00 55.95 59.54 3dx6 s SER 20 Cb -0.12 -2.65 0.02 0.00 -1.71 0.00 0.00 66.02 61.57 3dx6 s SER 20 CO -0.01 -1.09 0.41 -3.20 1.20 0.00 0.00 173.24 170.55 3dx6 n ASN 21 N -0.08 -1.17 -4.17 5.45 2.85 0.39 -4.98 115.26 113.54 3dx6 n ASN 21 Ca 0.04 -2.03 -0.28 0.00 -0.11 0.00 0.00 54.58 52.20 3dx6 n ASN 21 Cb 0.42 2.01 -0.16 0.00 1.24 0.00 0.00 39.78 43.29 3dx6 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3dx6 s PHE 22 N -4.46 1.97 -0.22 1.20 0.40 -1.26 -1.31 117.98 114.31 3dx6 s PHE 22 Ca 0.13 -0.60 -0.11 0.00 -0.60 0.00 0.00 56.93 55.74 3dx6 s PHE 22 Cb -0.02 -1.32 -0.05 0.00 0.51 0.00 0.00 43.02 42.14 3dx6 s PHE 22 CO 0.09 -0.21 0.19 -1.17 0.70 0.00 0.00 175.22 174.83 3dx6 s LEU 23 N 0.04 4.16 -0.04 -0.37 2.96 0.11 -1.42 118.68 124.13 3dx6 s LEU 23 Ca -0.06 0.23 0.05 0.00 -0.22 0.00 0.00 54.13 54.13 3dx6 s LEU 23 Cb -0.13 -2.17 -0.02 0.00 0.50 0.00 0.00 46.19 44.36 3dx6 s LEU 23 CO 0.03 0.08 -0.18 0.20 -1.32 0.00 0.00 176.35 175.17 3dx6 s ASN 24 N 0.82 3.74 -0.20 3.68 0.01 0.72 -1.47 114.94 122.24 3dx6 s ASN 24 Ca 0.10 -0.28 0.01 0.00 -0.71 0.00 0.00 52.86 51.98 3dx6 s ASN 24 Cb -0.13 -0.70 0.05 0.00 0.41 0.00 0.00 41.25 40.88 3dx6 s ASN 24 CO 0.03 0.34 -0.09 0.00 -1.51 0.00 0.00 177.10 175.87 3dx6 s TYR 26 N 1.43 3.19 -0.10 0.00 5.04 0.52 -0.91 117.35 126.51 3dx6 s TYR 26 Ca -0.02 -0.26 -0.01 0.00 -2.44 0.00 0.00 57.07 54.35 3dx6 s TYR 26 Cb -0.17 -2.38 -0.03 0.00 0.35 0.00 0.00 41.96 39.74 3dx6 s TYR 26 CO -0.08 -0.33 -0.07 0.14 -1.34 0.00 0.00 175.55 173.86 3dx6 s VAL 27 N 1.68 3.62 0.19 3.14 -7.23 -0.25 -1.23 120.40 120.32 3dx6 s VAL 27 Ca 0.06 -0.48 -0.17 0.00 -1.81 0.00 0.00 61.98 59.58 3dx6 s VAL 27 Cb -0.17 -2.52 0.03 0.00 0.56 0.00 0.00 36.38 34.28 3dx6 s VAL 27 CO 0.08 0.55 0.49 -0.94 -0.31 0.00 0.00 175.10 174.98 3dx6 s SER 28 N -0.26 -0.24 -0.16 4.85 1.04 -0.93 -0.46 113.70 117.56 3dx6 s SER 28 Ca 0.03 -0.49 0.00 0.00 0.48 0.00 0.00 55.95 55.97 3dx6 s SER 28 Cb -0.13 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.55 3dx6 s SER 28 CO 0.03 -1.02 0.00 0.61 0.98 0.00 0.00 173.24 173.84 3dx6 n GLY 29 N -0.32 0.49 3.90 7.32 0.00 -0.50 -0.64 105.19 115.44 3dx6 n GLY 29 Ca -0.10 -0.24 -0.25 0.00 0.00 0.00 0.00 46.02 45.42 3dx6 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3dx6 s PHE 30 N -1.88 3.36 -0.28 1.61 -0.12 -1.21 -4.35 117.98 115.12 3dx6 s PHE 30 Ca 0.00 0.05 -0.18 0.00 -0.05 0.00 0.00 56.93 56.75 3dx6 s PHE 30 Cb 0.00 -1.60 0.09 0.00 -0.63 0.00 0.00 43.02 40.88 3dx6 s PHE 30 CO 0.00 0.51 0.74 -1.58 -0.05 0.00 0.00 175.22 174.84 3dx6 s HIS 31 N -1.79 -0.94 0.75 3.49 2.46 -0.55 -0.64 115.29 118.06 3dx6 s HIS 31 Ca 0.33 1.97 -0.13 0.00 0.47 0.00 0.00 55.06 57.70 3dx6 s HIS 31 Cb -0.10 0.52 0.18 0.00 -0.13 0.00 0.00 32.58 33.05 3dx6 s HIS 31 CO 0.27 -0.46 0.80 -0.35 -2.47 0.00 0.00 174.74 172.53 3dx6 n PRO 32 N 3.84 -1.74 0.19 2.88 -0.04 -1.26 -0.60 135.00 138.27 3dx6 n PRO 32 Ca -0.18 -1.26 0.08 0.00 -0.04 0.00 0.00 63.50 62.10 3dx6 n PRO 32 Cb 0.58 -1.01 0.12 0.00 -0.04 0.00 0.00 33.50 33.14 3dx6 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3dx6 h SER 33 N -1.72 0.00 -2.77 3.54 4.64 -1.99 -3.45 113.55 111.80 3dx6 h SER 33 Ca -0.28 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.51 3dx6 h SER 33 Cb 0.82 0.00 0.04 0.00 -0.31 0.00 0.00 62.40 62.95 3dx6 h SER 33 CO 0.19 0.20 0.93 -1.81 -0.87 0.00 0.00 176.83 175.47 3dx6 s ASP 34 N -6.31 6.55 -0.12 4.97 1.01 -1.26 -4.98 116.67 116.54 3dx6 s ASP 34 Ca 0.06 2.64 -0.20 0.00 0.71 0.00 0.00 52.55 55.76 3dx6 s ASP 34 Cb 0.06 -2.59 0.05 0.00 1.01 0.00 0.00 42.92 41.45 3dx6 s ASP 34 CO 0.70 -0.86 0.50 -0.51 0.21 0.00 0.00 175.17 175.20 3dx6 s ILE 35 N 1.45 0.01 -0.17 0.77 2.07 -1.26 -4.62 121.20 119.45 3dx6 s ILE 35 Ca 0.72 -0.11 -0.02 0.00 -1.41 0.00 0.00 60.65 59.83 3dx6 s ILE 35 Cb -0.44 -0.75 -0.01 0.00 0.13 0.00 0.00 42.46 41.39 3dx6 s ILE 35 CO 0.32 -0.06 -0.10 -0.70 -1.91 0.00 0.00 174.94 172.48 3dx6 s GLU 36 N -0.39 3.35 -0.08 3.50 2.12 -0.32 -5.00 118.70 121.88 3dx6 s GLU 36 Ca -0.05 -0.67 -0.00 0.00 0.36 0.00 0.00 54.97 54.60 3dx6 s GLU 36 Cb -0.03 -2.78 0.02 0.00 0.26 0.00 0.00 34.13 31.60 3dx6 s GLU 36 CO 0.03 0.01 -0.05 0.08 -0.54 0.00 0.00 175.26 174.80 3dx6 s VAL 37 N 0.88 0.75 -0.02 3.70 1.01 -1.26 -0.88 120.40 124.58 3dx6 s VAL 37 Ca -0.03 -0.15 0.07 0.00 0.00 0.00 0.00 61.98 61.87 3dx6 s VAL 37 Cb -0.15 -0.80 -0.02 0.00 0.00 0.00 0.00 36.38 35.41 3dx6 s VAL 37 CO 0.00 0.31 -0.23 -1.81 0.00 0.00 0.00 175.10 173.37 3dx6 s ASP 38 N 1.55 3.36 -0.09 3.32 1.01 0.01 -4.98 116.67 120.84 3dx6 s ASP 38 Ca 0.00 -0.41 -0.13 0.00 0.71 0.00 0.00 52.55 52.72 3dx6 s ASP 38 Cb -0.13 -0.48 -0.05 0.00 1.01 0.00 0.00 42.92 43.27 3dx6 s ASP 38 CO -0.05 0.32 0.33 -0.76 0.21 0.00 0.00 175.17 175.21 3dx6 s LEU 39 N -0.77 4.36 -0.06 1.23 1.43 -1.26 0.23 118.68 123.84 3dx6 s LEU 39 Ca 0.11 0.70 0.03 0.00 -1.03 0.00 0.00 54.13 53.94 3dx6 s LEU 39 Cb -0.10 -2.43 -0.02 0.00 0.03 0.00 0.00 46.19 43.67 3dx6 s LEU 39 CO 0.00 0.23 -0.15 -0.76 0.23 0.00 0.00 176.35 175.91 3dx6 s LEU 40 N -0.37 2.71 -0.24 1.79 1.43 0.59 -1.13 118.68 123.46 3dx6 s LEU 40 Ca 0.20 -0.22 0.00 0.00 -1.03 0.00 0.00 54.13 53.08 3dx6 s LEU 40 Cb -0.14 -1.55 0.04 0.00 0.03 0.00 0.00 46.19 44.56 3dx6 s LEU 40 CO 0.08 0.32 -0.09 -0.75 0.23 0.00 0.00 176.35 176.14 3dx6 s LYS 41 N -0.60 2.67 -1.42 1.70 2.20 0.35 -1.88 119.74 122.76 3dx6 s LYS 41 Ca 0.09 -1.08 -0.06 0.00 -0.36 0.00 0.00 55.97 54.56 3dx6 s LYS 41 Cb -0.11 -2.91 0.04 0.00 -1.51 0.00 0.00 37.83 33.34 3dx6 s LYS 41 CO 0.01 -0.43 0.80 0.09 -0.36 0.00 0.00 175.35 175.46 3dx6 n ASN 42 N 4.59 -2.68 0.00 1.43 3.02 0.10 -2.11 115.26 119.61 3dx6 n ASN 42 Ca -0.16 -0.82 0.00 0.00 -0.03 0.00 0.00 54.58 53.56 3dx6 n ASN 42 Cb 0.46 -3.86 0.00 0.00 -0.61 0.00 0.00 39.78 35.77 3dx6 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dx6 n GLY 43 N -1.66 2.84 3.66 7.41 0.00 -1.26 -5.02 105.19 111.16 3dx6 n GLY 43 Ca -0.15 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.56 3dx6 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dx6 s GLU 44 N -0.03 2.60 0.12 1.61 0.41 -0.90 -5.00 118.70 117.52 3dx6 s GLU 44 Ca 0.00 -0.75 -0.31 0.00 -0.41 0.00 0.00 54.97 53.50 3dx6 s GLU 44 Cb 0.00 -2.56 -0.09 0.00 -1.78 0.00 0.00 34.13 29.71 3dx6 s GLU 44 CO 0.00 0.58 1.50 0.50 -0.49 0.00 0.00 175.26 177.35 3dx6 s ARG 45 N -1.85 4.26 0.09 1.61 3.52 -1.26 -0.49 118.95 124.83 3dx6 s ARG 45 Ca 0.21 2.21 -0.30 0.00 -0.13 0.00 0.00 55.73 57.73 3dx6 s ARG 45 Cb -0.11 -3.29 -0.06 0.00 -1.56 0.00 0.00 34.95 29.93 3dx6 s ARG 45 CO 0.13 -0.56 1.07 0.42 -0.81 0.00 0.00 175.30 175.55 3dx6 s ILE 46 N 1.45 4.27 0.37 4.11 1.01 -0.28 -4.88 121.20 127.24 3dx6 s ILE 46 Ca 0.68 1.76 -0.20 0.00 0.00 0.00 0.00 60.65 62.89 3dx6 s ILE 46 Cb -0.39 -4.13 -0.10 0.00 0.01 0.00 0.00 42.46 37.85 3dx6 s ILE 46 CO 0.31 0.21 0.87 -0.70 0.00 0.00 0.00 174.94 175.63 3dx6 s GLU 47 N 0.41 4.21 -1.51 2.79 2.12 -1.26 -4.29 118.70 121.17 3dx6 s GLU 47 Ca 0.52 1.00 -0.04 0.00 0.36 0.00 0.00 54.97 56.82 3dx6 s GLU 47 Cb -0.26 -2.37 0.00 0.00 0.26 0.00 0.00 34.13 31.76 3dx6 s GLU 47 CO 0.31 0.09 0.47 1.63 -0.54 0.00 0.00 175.26 177.21 3dx6 n LYS 48 N -0.32 -4.05 -1.92 4.30 5.02 -1.26 -4.97 118.16 114.95 3dx6 n LYS 48 Ca 0.05 0.88 -0.40 0.00 -2.02 0.00 0.00 58.31 56.82 3dx6 n LYS 48 Cb 0.53 -5.59 0.00 0.00 -0.02 0.00 0.00 35.03 29.95 3dx6 n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3dx6 s VAL 49 N -3.11 2.33 0.27 -0.18 1.01 -1.26 -5.00 120.40 114.46 3dx6 s VAL 49 Ca 0.23 0.30 0.07 0.00 0.00 0.00 0.00 61.98 62.58 3dx6 s VAL 49 Cb -0.10 -3.18 -0.03 0.00 0.00 0.00 0.00 36.38 33.07 3dx6 s VAL 49 CO 0.29 0.05 0.23 -1.61 0.00 0.00 0.00 175.10 174.05 3dx6 s GLU 50 N -2.28 2.91 0.09 2.72 2.02 -0.64 -4.93 118.70 118.58 3dx6 s GLU 50 Ca 0.57 -1.09 -0.04 0.00 0.02 0.00 0.00 54.97 54.43 3dx6 s GLU 50 Cb -0.42 -2.56 -0.02 0.00 0.10 0.00 0.00 34.13 31.23 3dx6 s GLU 50 CO 0.54 0.33 0.09 -3.38 0.02 0.00 0.00 175.26 172.87 3dx6 s HIS 51 N -2.16 0.43 0.91 1.61 -3.43 -1.26 -0.62 115.29 110.77 3dx6 s HIS 51 Ca 0.35 -0.89 -0.13 0.00 -0.80 0.00 0.00 55.06 53.59 3dx6 s HIS 51 Cb -0.07 -0.25 0.14 0.00 -1.43 0.00 0.00 32.58 30.96 3dx6 s HIS 51 CO 0.26 -0.49 1.15 -1.54 -2.00 0.00 0.00 174.74 172.11 3dx6 s SER 52 N -2.92 3.49 0.11 7.38 1.04 -0.35 -5.00 113.70 117.45 3dx6 s SER 52 Ca 0.10 0.88 -0.25 0.00 0.48 0.00 0.00 55.95 57.16 3dx6 s SER 52 Cb 0.06 -1.40 -0.07 0.00 0.10 0.00 0.00 66.02 64.71 3dx6 s SER 52 CO -0.07 -2.55 0.77 -1.81 0.98 0.00 0.00 173.24 170.55 3dx6 s ASP 53 N -4.14 7.30 -0.23 7.02 1.11 -1.26 -4.79 116.67 121.68 3dx6 s ASP 53 Ca 0.64 1.55 -0.39 0.00 0.18 0.00 0.00 52.55 54.54 3dx6 s ASP 53 Cb -0.13 -2.48 -0.15 0.00 1.07 0.00 0.00 42.92 41.23 3dx6 s ASP 53 CO 0.53 0.12 1.79 -0.11 1.18 0.00 0.00 175.17 178.68 3dx6 n LEU 54 N 2.17 2.70 -4.39 1.23 7.94 -1.26 -4.95 117.00 120.44 3dx6 n LEU 54 Ca -0.04 1.05 -0.21 0.00 -1.11 0.00 0.00 56.01 55.69 3dx6 n LEU 54 Cb 0.49 -1.20 -0.09 0.00 0.53 0.00 0.00 43.42 43.15 3dx6 n LEU 54 CO 0.46 -0.32 -0.17 -0.55 -1.11 0.00 0.00 177.39 175.70 3dx6 s SER 55 N 3.74 2.03 0.13 1.96 0.15 -1.23 -5.06 113.70 115.42 3dx6 s SER 55 Ca 0.97 -1.65 -0.12 0.00 0.70 0.00 0.00 55.95 55.85 3dx6 s SER 55 Cb -0.97 0.47 0.01 0.00 -1.71 0.00 0.00 66.02 63.83 3dx6 s SER 55 CO 0.62 -0.95 0.31 0.72 1.20 0.00 0.00 173.24 175.14 3dx6 s PHE 56 N -3.42 0.07 0.73 3.44 -0.71 -1.26 -1.87 117.98 114.95 3dx6 s PHE 56 Ca 0.33 -0.44 -0.01 0.00 -1.04 0.00 0.00 56.93 55.76 3dx6 s PHE 56 Cb 0.03 0.08 0.13 0.00 -1.21 0.00 0.00 43.02 42.06 3dx6 s PHE 56 CO 0.19 -0.67 1.00 -1.12 -1.34 0.00 0.00 175.22 173.28 3dx6 s SER 57 N -2.87 4.33 0.55 1.98 0.01 -0.04 -4.93 113.70 112.73 3dx6 s SER 57 Ca 0.07 -0.33 0.27 0.00 1.31 0.00 0.00 55.95 57.28 3dx6 s SER 57 Cb 0.03 -0.05 1.57 0.00 0.21 0.00 0.00 66.02 67.78 3dx6 s SER 57 CO -0.08 -1.87 2.14 0.11 0.41 0.00 0.00 173.24 173.95 3dx6 h LYS 58 N -0.55 0.00 -0.55 12.44 1.57 -2.03 -0.50 116.57 126.95 3dx6 h LYS 58 Ca -0.37 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.41 3dx6 h LYS 58 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.58 3dx6 h LYS 58 CO 0.41 0.07 0.00 -0.40 -0.57 0.00 0.00 179.45 178.96 3dx6 n ASP 59 N -3.77 2.05 0.00 0.86 5.68 -1.26 -4.90 116.55 115.20 3dx6 n ASP 59 Ca -0.02 -2.16 0.00 0.00 -0.50 0.00 0.00 54.79 52.10 3dx6 n ASP 59 Cb 0.17 -0.37 0.00 0.00 -1.14 0.00 0.00 41.12 39.79 3dx6 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3dx6 n TRP 60 N 0.25 0.00 -2.85 2.11 7.02 -0.19 -5.01 117.44 118.77 3dx6 n TRP 60 Ca 0.09 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.23 3dx6 n TRP 60 Cb 0.40 -0.55 -0.07 0.00 -2.42 0.00 0.00 31.31 28.68 3dx6 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3dx6 s SER 61 N -2.69 7.07 0.40 -0.99 1.04 -1.26 -4.70 113.70 112.56 3dx6 s SER 61 Ca 0.00 1.69 -0.07 0.00 0.48 0.00 0.00 55.95 58.06 3dx6 s SER 61 Cb 0.00 -2.53 -0.05 0.00 0.10 0.00 0.00 66.02 63.54 3dx6 s SER 61 CO 0.00 -0.23 0.70 -0.36 0.98 0.00 0.00 173.24 174.33 3dx6 s PHE 62 N -1.94 3.50 0.00 5.02 0.08 0.19 -0.86 117.98 123.98 3dx6 s PHE 62 Ca 0.56 0.82 -0.03 0.00 0.12 0.00 0.00 56.93 58.40 3dx6 s PHE 62 Cb -0.13 -2.27 -0.01 0.00 -0.57 0.00 0.00 43.02 40.05 3dx6 s PHE 62 CO 0.17 -0.07 0.06 1.52 -0.10 0.00 0.00 175.22 176.80 3dx6 s TYR 63 N -2.41 0.11 -0.03 0.36 -0.85 -0.78 -1.41 117.35 112.34 3dx6 s TYR 63 Ca 0.47 -0.24 -0.07 0.00 -0.52 0.00 0.00 57.07 56.71 3dx6 s TYR 63 Cb -0.10 -0.09 0.01 0.00 0.38 0.00 0.00 41.96 42.15 3dx6 s TYR 63 CO 0.36 -0.20 0.16 -0.51 -1.52 0.00 0.00 175.55 173.83 3dx6 s LEU 64 N -1.17 1.44 -0.20 -3.49 1.43 0.40 -3.53 118.68 113.56 3dx6 s LEU 64 Ca -0.13 0.07 -0.04 0.00 -1.03 0.00 0.00 54.13 53.01 3dx6 s LEU 64 Cb -0.07 0.64 -0.01 0.00 0.03 0.00 0.00 46.19 46.77 3dx6 s LEU 64 CO 0.00 -0.22 -0.05 -0.22 0.23 0.00 0.00 176.35 176.10 3dx6 s LEU 65 N -0.65 2.94 -0.13 1.79 2.96 -1.26 -1.09 118.68 123.24 3dx6 s LEU 65 Ca -0.07 -0.34 -0.05 0.00 -0.22 0.00 0.00 54.13 53.44 3dx6 s LEU 65 Cb -0.04 -1.74 -0.04 0.00 0.50 0.00 0.00 46.19 44.87 3dx6 s LEU 65 CO 0.01 0.03 0.06 -0.31 -1.32 0.00 0.00 176.35 174.82 3dx6 s TYR 66 N 1.20 3.32 0.03 5.38 1.51 -0.09 -1.21 117.35 127.50 3dx6 s TYR 66 Ca 0.02 0.26 -0.14 0.00 -1.01 0.00 0.00 57.07 56.20 3dx6 s TYR 66 Cb -0.14 -1.93 0.02 0.00 -0.11 0.00 0.00 41.96 39.80 3dx6 s TYR 66 CO -0.01 0.45 0.30 1.52 -1.11 0.00 0.00 175.55 176.69 3dx6 s TYR 67 N -0.52 -0.11 -0.03 2.71 1.13 0.20 -0.20 117.35 120.53 3dx6 s TYR 67 Ca 0.10 0.04 -0.26 0.00 -1.41 0.00 0.00 57.07 55.54 3dx6 s TYR 67 Cb -0.12 0.08 0.06 0.00 -1.10 0.00 0.00 41.96 40.88 3dx6 s TYR 67 CO 0.02 -0.46 0.58 -0.08 -2.51 0.00 0.00 175.55 173.10 3dx6 s THR 68 N -2.17 0.02 0.37 -3.49 -1.32 -0.54 -1.63 115.64 106.88 3dx6 s THR 68 Ca -0.08 -0.13 -0.26 0.00 -1.21 0.00 0.00 61.69 60.01 3dx6 s THR 68 Cb -0.02 -0.91 -0.09 0.00 -1.51 0.00 0.00 72.50 69.97 3dx6 s THR 68 CO -0.01 -0.07 1.14 -1.61 -2.21 0.00 0.00 174.62 171.85 3dx6 s GLU 69 N -1.35 4.21 0.01 7.08 2.02 -1.26 0.09 118.70 129.49 3dx6 s GLU 69 Ca -0.11 1.78 -0.26 0.00 0.02 0.00 0.00 54.97 56.40 3dx6 s GLU 69 Cb -0.01 -2.77 0.06 0.00 0.10 0.00 0.00 34.13 31.51 3dx6 s GLU 69 CO 0.07 -0.17 0.59 -0.59 0.02 0.00 0.00 175.26 175.18 3dx6 s PHE 70 N -1.40 -0.53 -0.36 1.61 -0.71 -0.42 -4.82 117.98 111.35 3dx6 s PHE 70 Ca 0.54 0.75 -0.02 0.00 -1.04 0.00 0.00 56.93 57.16 3dx6 s PHE 70 Cb -0.29 0.38 0.08 0.00 -1.21 0.00 0.00 43.02 41.98 3dx6 s PHE 70 CO 0.37 -0.63 0.11 0.99 -1.34 0.00 0.00 175.22 174.73 3dx6 s THR 71 N -1.91 3.17 0.68 -4.49 2.01 -1.26 -0.47 115.64 113.37 3dx6 s THR 71 Ca -0.08 -1.75 -0.15 0.00 0.31 0.00 0.00 61.69 60.03 3dx6 s THR 71 Cb -0.01 -3.02 0.01 0.00 0.01 0.00 0.00 72.50 69.49 3dx6 s THR 71 CO 0.03 -0.43 1.12 -2.16 -0.69 0.00 0.00 174.62 172.50 3dx6 s PRO 72 N 1.19 2.63 0.29 4.92 0.04 -1.26 -4.78 135.00 138.04 3dx6 s PRO 72 Ca 0.03 1.44 0.04 0.00 0.04 0.00 0.00 61.00 62.54 3dx6 s PRO 72 Cb -0.21 -1.92 -0.03 0.00 0.04 0.00 0.00 34.50 32.37 3dx6 s PRO 72 CO -0.03 -1.39 0.20 0.95 0.04 0.00 0.00 177.00 176.78 3dx6 s THR 73 N -2.32 0.10 0.26 1.26 -4.23 -1.26 -1.05 115.64 108.39 3dx6 s THR 73 Ca 0.68 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 59.18 3dx6 s THR 73 Cb -0.22 -2.50 0.07 0.00 1.34 0.00 0.00 72.50 71.20 3dx6 s THR 73 CO 0.43 0.00 1.71 -0.08 -0.54 0.00 0.00 174.62 176.14 3dx6 h GLU 74 N 2.27 0.66 0.07 3.99 4.22 -1.98 -3.34 114.58 120.47 3dx6 h GLU 74 Ca -0.30 -0.23 -0.35 0.00 0.08 0.00 0.00 59.36 58.56 3dx6 h GLU 74 Cb 1.24 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 30.41 3dx6 h GLU 74 CO 0.45 0.79 -1.99 0.36 -2.18 0.00 0.00 179.01 176.44 3dx6 n LYS 75 N -4.15 0.71 -2.06 1.92 2.85 -1.26 -4.92 118.16 111.25 3dx6 n LYS 75 Ca 0.01 0.25 -0.42 0.00 -1.05 0.00 0.00 58.31 57.09 3dx6 n LYS 75 Cb 0.38 -1.70 -0.03 0.00 -0.65 0.00 0.00 35.03 33.03 3dx6 n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3dx6 s ASP 76 N -6.64 6.71 -0.16 -5.58 1.01 -1.26 -5.00 116.67 105.76 3dx6 s ASP 76 Ca -0.18 2.27 -0.08 0.00 0.71 0.00 0.00 52.55 55.27 3dx6 s ASP 76 Cb 0.07 -2.55 -0.04 0.00 1.01 0.00 0.00 42.92 41.40 3dx6 s ASP 76 CO 0.77 -0.83 0.11 -1.83 0.21 0.00 0.00 175.17 173.60 3dx6 s GLU 77 N 2.92 3.80 0.19 8.23 -1.05 -1.26 -4.65 118.70 126.87 3dx6 s GLU 77 Ca 0.70 -0.22 0.11 0.00 -0.15 0.00 0.00 54.97 55.41 3dx6 s GLU 77 Cb -0.35 -3.26 -0.04 0.00 -0.44 0.00 0.00 34.13 30.04 3dx6 s GLU 77 CO 0.29 0.50 -0.23 0.71 0.95 0.00 0.00 175.26 177.48 3dx6 s TYR 78 N -0.24 2.22 0.27 4.83 2.02 -1.26 0.00 117.35 125.19 3dx6 s TYR 78 Ca 0.10 -0.38 -0.21 0.00 -0.37 0.00 0.00 57.07 56.22 3dx6 s TYR 78 Cb -0.12 -1.10 0.02 0.00 -0.40 0.00 0.00 41.96 40.37 3dx6 s TYR 78 CO 0.01 0.48 0.70 0.00 -1.57 0.00 0.00 175.55 175.17 3dx6 s ALA 79 N -1.75 -1.22 -0.08 3.71 0.00 -0.79 -0.30 121.76 121.34 3dx6 s ALA 79 Ca 0.20 -0.27 0.04 0.00 0.00 0.00 0.00 51.96 51.93 3dx6 s ALA 79 Cb -0.07 0.86 -0.00 0.00 0.00 0.00 0.00 23.12 23.90 3dx6 s ALA 79 CO 0.09 -1.02 -0.22 0.00 0.00 0.00 0.00 175.76 174.62 3dx6 s ARG 81 N 0.19 3.32 -0.05 0.00 3.52 0.14 -0.29 118.95 125.78 3dx6 s ARG 81 Ca -0.12 -0.67 0.05 0.00 -0.13 0.00 0.00 55.73 54.86 3dx6 s ARG 81 Cb -0.16 -2.86 -0.01 0.00 -1.56 0.00 0.00 34.95 30.36 3dx6 s ARG 81 CO 0.06 -0.12 -0.22 0.08 -0.81 0.00 0.00 175.30 174.29 3dx6 s VAL 82 N 1.22 1.82 0.02 7.11 1.01 0.12 -0.81 120.40 130.88 3dx6 s VAL 82 Ca 0.02 -0.93 0.06 0.00 0.00 0.00 0.00 61.98 61.13 3dx6 s VAL 82 Cb -0.14 -1.55 -0.02 0.00 0.00 0.00 0.00 36.38 34.67 3dx6 s VAL 82 CO -0.03 0.51 -0.19 0.21 0.00 0.00 0.00 175.10 175.60 3dx6 s ASN 83 N -0.06 2.29 0.09 3.32 2.47 -0.06 0.22 114.94 123.22 3dx6 s ASN 83 Ca -0.05 -0.43 -0.11 0.00 0.42 0.00 0.00 52.86 52.69 3dx6 s ASN 83 Cb -0.13 -0.22 0.01 0.00 -1.45 0.00 0.00 41.25 39.46 3dx6 s ASN 83 CO 0.03 0.18 0.26 -2.28 -3.72 0.00 0.00 177.10 171.58 3dx6 s HIS 84 N -0.64 0.02 0.44 0.43 5.65 -1.26 -1.18 115.29 118.75 3dx6 s HIS 84 Ca 0.07 -0.37 0.18 0.00 0.25 0.00 0.00 55.06 55.19 3dx6 s HIS 84 Cb -0.08 0.05 1.12 0.00 -1.18 0.00 0.00 32.58 32.48 3dx6 s HIS 84 CO 0.01 -0.57 1.91 -0.24 -0.65 0.00 0.00 174.74 175.20 3dx6 h VAL 85 N 2.75 0.76 0.00 0.89 3.04 -1.94 -0.76 116.25 120.99 3dx6 h VAL 85 Ca -0.34 -0.12 0.00 0.00 -1.01 0.00 0.00 66.70 65.23 3dx6 h VAL 85 Cb 1.21 0.38 0.00 0.00 -2.01 0.00 0.00 31.29 30.87 3dx6 h VAL 85 CO 0.52 0.06 0.00 0.35 -1.01 0.00 0.00 177.57 177.49 3dx6 n THR 86 N -4.46 0.82 -4.03 3.17 -2.24 -1.26 -4.68 114.28 101.59 3dx6 n THR 86 Ca 0.15 0.18 -0.35 0.00 -2.27 0.00 0.00 64.05 61.76 3dx6 n THR 86 Cb 0.59 -1.06 -0.11 0.00 -2.10 0.00 0.00 70.33 67.65 3dx6 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3dx6 s LEU 87 N -4.11 3.50 0.31 3.22 1.43 -0.29 -4.90 118.68 117.84 3dx6 s LEU 87 Ca 0.06 -0.09 0.05 0.00 -1.03 0.00 0.00 54.13 53.11 3dx6 s LEU 87 Cb 0.10 -1.89 0.50 0.00 0.03 0.00 0.00 46.19 44.93 3dx6 s LEU 87 CO 0.38 0.10 1.76 0.77 0.23 0.00 0.00 176.35 179.59 3dx6 h SER 88 N 7.27 0.38 -4.55 2.29 4.64 -1.83 -3.43 113.55 118.31 3dx6 h SER 88 Ca -0.36 -0.12 -0.33 0.00 -0.47 0.00 0.00 61.79 60.51 3dx6 h SER 88 Cb 1.18 -0.10 -0.20 0.00 -0.31 0.00 0.00 62.40 62.96 3dx6 h SER 88 CO 0.63 0.63 -0.75 -1.10 -0.87 0.00 0.00 176.83 175.38 3dx6 s GLN 89 N -4.48 0.72 0.33 4.77 -1.52 -1.26 -5.13 119.66 113.10 3dx6 s GLN 89 Ca -0.06 -0.95 -0.29 0.00 -1.95 0.00 0.00 55.36 52.11 3dx6 s GLN 89 Cb 0.14 -0.54 -0.12 0.00 -0.22 0.00 0.00 33.01 32.27 3dx6 s GLN 89 CO 0.77 0.10 1.40 -2.30 -0.25 0.00 0.00 175.29 175.02 3dx6 n PRO 90 N 1.10 2.33 -3.55 2.91 -0.02 -1.26 -4.91 135.00 131.60 3dx6 n PRO 90 Ca -0.20 0.82 -0.36 0.00 -2.02 0.00 0.00 63.50 61.74 3dx6 n PRO 90 Cb 0.55 -2.48 -0.07 0.00 -0.02 0.00 0.00 33.50 31.48 3dx6 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dx6 s LYS 91 N -1.52 4.23 -0.18 -0.52 2.20 0.13 -4.89 119.74 119.21 3dx6 s LYS 91 Ca 0.58 0.05 -0.04 0.00 -0.36 0.00 0.00 55.97 56.19 3dx6 s LYS 91 Cb -0.55 -3.45 -0.03 0.00 -1.51 0.00 0.00 37.83 32.30 3dx6 s LYS 91 CO 0.59 0.20 -0.02 0.42 -0.36 0.00 0.00 175.35 176.17 3dx6 s ILE 92 N 0.60 3.91 -0.15 5.43 1.01 -1.26 0.14 121.20 130.87 3dx6 s ILE 92 Ca 0.15 -0.34 0.01 0.00 0.00 0.00 0.00 60.65 60.47 3dx6 s ILE 92 Cb -0.13 -2.73 0.00 0.00 0.01 0.00 0.00 42.46 39.61 3dx6 s ILE 92 CO 0.04 0.47 -0.18 -0.69 0.00 0.00 0.00 174.94 174.57 3dx6 s VAL 93 N 0.65 2.38 0.27 2.92 1.01 0.61 -4.97 120.40 123.27 3dx6 s VAL 93 Ca -0.02 -0.86 -0.25 0.00 0.00 0.00 0.00 61.98 60.85 3dx6 s VAL 93 Cb -0.14 -1.99 -0.09 0.00 0.00 0.00 0.00 36.38 34.16 3dx6 s VAL 93 CO 0.02 0.53 0.87 -0.54 0.00 0.00 0.00 175.10 175.99 3dx6 s LYS 94 N 0.89 4.53 -0.07 2.72 1.02 -1.26 -0.83 119.74 126.74 3dx6 s LYS 94 Ca -0.05 1.22 -0.30 0.00 0.02 0.00 0.00 55.97 56.87 3dx6 s LYS 94 Cb -0.15 -2.91 -0.04 0.00 -0.52 0.00 0.00 37.83 34.20 3dx6 s LYS 94 CO -0.02 0.36 1.44 -0.46 -0.92 0.00 0.00 175.35 175.75 3dx6 s TRP 95 N -1.50 2.56 -0.20 3.18 -0.00 0.60 -4.87 118.94 118.69 3dx6 s TRP 95 Ca 0.46 0.67 0.00 0.00 -0.00 0.00 0.00 56.10 57.23 3dx6 s TRP 95 Cb -0.19 -3.70 0.02 0.00 -0.00 0.00 0.00 33.47 29.60 3dx6 s TRP 95 CO 0.24 -2.69 -0.15 0.34 -0.00 0.00 0.00 176.95 174.70 3dx6 s ASP 96 N 2.39 3.62 0.13 5.86 -1.08 -1.26 -4.77 116.67 121.57 3dx6 s ASP 96 Ca 0.64 -0.73 0.17 0.00 -0.52 0.00 0.00 52.55 52.11 3dx6 s ASP 96 Cb -0.29 -1.55 0.74 0.00 -1.46 0.00 0.00 42.92 40.36 3dx6 s ASP 96 CO 0.24 -0.04 1.53 -2.11 0.52 0.00 0.00 175.17 175.30 3dx6 n ARG 97 N 4.63 0.09 -0.69 4.34 0.00 -1.26 -1.39 116.66 122.38 3dx6 n ARG 97 Ca -0.19 0.39 0.07 0.00 -0.00 0.00 0.00 57.85 58.11 3dx6 n ARG 97 Cb 0.49 -1.69 0.33 0.00 -0.00 0.00 0.00 32.46 31.59 3dx6 n ARG 97 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3dx6 n ASP 98 N -1.87 4.75 0.00 2.89 8.00 -1.26 -4.86 116.55 124.21 3dx6 n ASP 98 Ca 0.02 -2.66 0.00 0.00 0.71 0.00 0.00 54.79 52.86 3dx6 n ASP 98 Cb 0.16 -0.62 0.00 0.00 -0.02 0.00 0.00 41.12 40.64 3dx6 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04