#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ixa n ILE 1 N 0.00 0.22 -3.77 1.12 5.41 -1.26 -5.01 119.36 116.07 3ixa n ILE 1 Ca 0.00 -0.04 -0.21 0.00 1.00 0.00 0.00 62.75 63.50 3ixa n ILE 1 Cb 0.00 -1.51 -0.17 0.00 -0.71 0.00 0.00 39.64 37.25 3ixa n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 3ixa s GLN 2 N 2.12 0.38 0.01 0.38 -0.21 -1.26 -4.24 119.66 116.84 3ixa s GLN 2 Ca 0.86 0.18 0.06 0.00 0.02 0.00 0.00 55.36 56.48 3ixa s GLN 2 Cb -0.76 -0.78 -0.02 0.00 1.00 0.00 0.00 33.01 32.45 3ixa s GLN 2 CO 0.46 -0.29 -0.20 1.03 -2.12 0.00 0.00 175.29 174.18 3ixa s ARG 3 N 1.90 1.51 0.17 2.91 0.52 -0.15 -4.92 118.95 120.88 3ixa s ARG 3 Ca 0.03 -0.79 -0.30 0.00 -0.52 0.00 0.00 55.73 54.16 3ixa s ARG 3 Cb -0.12 -1.52 -0.07 0.00 0.52 0.00 0.00 34.95 33.76 3ixa s ARG 3 CO -0.04 0.41 0.94 0.99 0.02 0.00 0.00 175.30 177.62 3ixa s THR 4 N -0.59 4.32 0.30 0.02 2.01 -1.26 -2.20 115.64 118.23 3ixa s THR 4 Ca 0.07 2.06 -0.29 0.00 0.31 0.00 0.00 61.69 63.84 3ixa s THR 4 Cb -0.08 -4.32 -0.10 0.00 0.01 0.00 0.00 72.50 68.01 3ixa s THR 4 CO 0.00 0.40 1.33 -2.16 -0.69 0.00 0.00 174.62 173.50 3ixa s PRO 5 N -0.55 4.35 -0.19 4.92 0.04 -1.26 -4.17 135.00 138.14 3ixa s PRO 5 Ca 0.44 2.20 -0.20 0.00 0.04 0.00 0.00 61.00 63.48 3ixa s PRO 5 Cb -0.24 -3.10 -0.03 0.00 0.04 0.00 0.00 34.50 31.17 3ixa s PRO 5 CO 0.31 -0.23 0.58 0.15 0.04 0.00 0.00 177.00 177.85 3ixa s LYS 6 N -1.29 4.21 -0.17 4.56 1.02 0.26 -4.90 119.74 123.43 3ixa s LYS 6 Ca 0.52 0.53 -0.04 0.00 0.02 0.00 0.00 55.97 57.00 3ixa s LYS 6 Cb -0.39 -3.56 -0.02 0.00 -0.52 0.00 0.00 37.83 33.33 3ixa s LYS 6 CO 0.49 -0.18 -0.03 0.42 -0.92 0.00 0.00 175.35 175.13 3ixa s ILE 7 N 1.73 3.87 -0.06 2.17 1.01 -1.26 -1.88 121.20 126.78 3ixa s ILE 7 Ca 0.27 -0.36 0.05 0.00 0.00 0.00 0.00 60.65 60.61 3ixa s ILE 7 Cb -0.16 -2.72 -0.00 0.00 0.01 0.00 0.00 42.46 39.59 3ixa s ILE 7 CO 0.10 0.47 -0.21 -1.10 0.00 0.00 0.00 174.94 174.20 3ixa s GLN 8 N 0.65 2.25 -0.10 2.79 -0.21 -0.33 -5.00 119.66 119.71 3ixa s GLN 8 Ca -0.02 -0.75 0.04 0.00 0.02 0.00 0.00 55.36 54.66 3ixa s GLN 8 Cb -0.14 -1.88 -0.00 0.00 1.00 0.00 0.00 33.01 31.99 3ixa s GLN 8 CO 0.02 0.27 -0.24 0.08 -2.12 0.00 0.00 175.29 173.31 3ixa s VAL 9 N 0.05 2.08 -0.08 1.09 1.01 -1.26 -0.72 120.40 122.56 3ixa s VAL 9 Ca -0.07 -1.02 -0.32 0.00 0.00 0.00 0.00 61.98 60.58 3ixa s VAL 9 Cb -0.14 -1.79 0.12 0.00 0.00 0.00 0.00 36.38 34.58 3ixa s VAL 9 CO 0.04 0.56 1.08 -0.72 0.00 0.00 0.00 175.10 176.06 3ixa s TYR 10 N 0.30 -0.20 -0.00 5.22 1.13 -0.78 -4.62 117.35 118.39 3ixa s TYR 10 Ca -0.18 0.10 -0.04 0.00 -1.41 0.00 0.00 57.07 55.54 3ixa s TYR 10 Cb -0.18 0.54 -0.04 0.00 -1.10 0.00 0.00 41.96 41.18 3ixa s TYR 10 CO 0.09 -0.38 0.21 -1.54 -2.51 0.00 0.00 175.55 171.41 3ixa s SER 11 N -2.42 6.42 0.19 -0.18 1.04 -1.26 -0.52 113.70 116.96 3ixa s SER 11 Ca 0.08 0.43 -0.17 0.00 0.48 0.00 0.00 55.95 56.77 3ixa s SER 11 Cb -0.00 -2.04 0.17 0.00 0.10 0.00 0.00 66.02 64.25 3ixa s SER 11 CO -0.06 0.26 1.61 -0.09 0.98 0.00 0.00 173.24 175.94 3ixa h ARG 12 N 3.90 -0.09 -6.23 4.02 2.43 -1.47 -3.44 114.38 113.49 3ixa h ARG 12 Ca -0.49 0.01 -0.58 0.00 -0.81 0.00 0.00 59.98 58.11 3ixa h ARG 12 Cb 1.19 0.02 -0.11 0.00 -0.42 0.00 0.00 29.97 30.65 3ixa h ARG 12 CO 0.68 -0.06 -0.68 -1.01 -1.51 0.00 0.00 179.97 177.39 3ixa s HIS 13 N -6.13 2.61 -0.07 2.20 3.76 -1.26 -5.03 115.29 111.36 3ixa s HIS 13 Ca -0.14 -0.24 -0.38 0.00 -0.15 0.00 0.00 55.06 54.14 3ixa s HIS 13 Cb 0.17 -1.16 -0.16 0.00 1.11 0.00 0.00 32.58 32.54 3ixa s HIS 13 CO 0.71 0.63 1.53 -2.30 -0.85 0.00 0.00 174.74 174.47 3ixa n PRO 14 N -0.74 1.20 -2.12 8.40 -0.01 -1.26 -4.87 135.00 135.59 3ixa n PRO 14 Ca -0.07 0.43 -0.42 0.00 -0.01 0.00 0.00 63.50 63.44 3ixa n PRO 14 Cb 0.59 -2.10 -0.03 0.00 -0.01 0.00 0.00 33.50 31.95 3ixa n PRO 14 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 3ixa s ALA 15 N 1.90 3.63 -0.02 3.55 0.00 -1.26 -5.03 121.76 124.53 3ixa s ALA 15 Ca 0.91 1.18 -0.01 0.00 0.00 0.00 0.00 51.96 54.04 3ixa s ALA 15 Cb -0.99 -3.55 0.01 0.00 0.00 0.00 0.00 23.12 18.59 3ixa s ALA 15 CO 0.55 -0.65 0.05 -1.83 0.00 0.00 0.00 175.76 173.88 3ixa s GLU 16 N 0.87 0.04 0.09 0.00 -1.05 -1.26 -5.12 118.70 112.26 3ixa s GLU 16 Ca 0.64 0.10 -0.31 0.00 -0.15 0.00 0.00 54.97 55.25 3ixa s GLU 16 Cb -0.39 -0.03 -0.09 0.00 -0.44 0.00 0.00 34.13 33.18 3ixa s GLU 16 CO 0.32 -0.04 1.76 -0.80 0.95 0.00 0.00 175.26 177.45 3ixa s ASN 17 N 0.24 6.51 0.00 0.83 0.01 -1.26 -2.36 114.94 118.91 3ixa s ASN 17 Ca -0.02 2.63 0.00 0.00 -0.71 0.00 0.00 52.86 54.76 3ixa s ASN 17 Cb -0.03 -2.56 0.00 0.00 0.41 0.00 0.00 41.25 39.07 3ixa s ASN 17 CO -0.01 -0.96 0.00 0.61 -1.51 0.00 0.00 177.10 175.23 3ixa n GLY 18 N 4.15 0.39 3.72 0.66 0.00 -0.43 -4.99 105.19 108.69 3ixa n GLY 18 Ca 0.17 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 3ixa n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ixa s LYS 19 N -0.88 3.34 0.24 1.61 3.01 -0.99 -5.01 119.74 121.06 3ixa s LYS 19 Ca 0.00 -0.33 -0.30 0.00 -1.01 0.00 0.00 55.97 54.33 3ixa s LYS 19 Cb 0.00 -2.99 -0.10 0.00 -1.01 0.00 0.00 37.83 33.74 3ixa s LYS 19 CO 0.00 0.62 1.37 -1.54 0.51 0.00 0.00 175.35 176.30 3ixa s SER 20 N -0.61 6.77 0.00 2.83 1.04 -1.26 -4.06 113.70 118.40 3ixa s SER 20 Ca 0.11 2.57 0.00 0.00 0.48 0.00 0.00 55.95 59.11 3ixa s SER 20 Cb -0.12 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.38 3ixa s SER 20 CO 0.02 -0.61 0.00 -3.20 0.98 0.00 0.00 173.24 170.44 3ixa n ASN 21 N 2.19 0.22 -3.87 7.02 2.85 0.14 -4.98 115.26 118.82 3ixa n ASN 21 Ca 0.05 -0.20 -0.15 0.00 -0.11 0.00 0.00 54.58 54.18 3ixa n ASN 21 Cb 0.41 0.00 -0.15 0.00 1.24 0.00 0.00 39.78 41.28 3ixa n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3ixa s PHE 22 N -1.00 0.27 -0.21 1.20 0.40 -1.26 -2.57 117.98 114.81 3ixa s PHE 22 Ca 0.00 -0.03 -0.08 0.00 -0.60 0.00 0.00 56.93 56.22 3ixa s PHE 22 Cb 0.00 -0.26 -0.04 0.00 0.51 0.00 0.00 43.02 43.22 3ixa s PHE 22 CO 0.00 -0.06 0.09 -1.17 0.70 0.00 0.00 175.22 174.78 3ixa s LEU 23 N 0.40 3.86 -0.03 -0.37 2.96 0.15 -1.05 118.68 124.60 3ixa s LEU 23 Ca -0.04 0.06 0.06 0.00 -0.22 0.00 0.00 54.13 53.99 3ixa s LEU 23 Cb -0.07 -2.00 -0.02 0.00 0.50 0.00 0.00 46.19 44.60 3ixa s LEU 23 CO -0.01 0.12 -0.20 0.20 -1.32 0.00 0.00 176.35 175.14 3ixa s ASN 24 N 0.71 3.53 -0.28 3.68 0.01 0.32 -1.61 114.94 121.30 3ixa s ASN 24 Ca 0.05 -0.34 0.02 0.00 -0.71 0.00 0.00 52.86 51.88 3ixa s ASN 24 Cb -0.13 -0.59 0.07 0.00 0.41 0.00 0.00 41.25 41.02 3ixa s ASN 24 CO 0.02 0.33 -0.03 0.00 -1.51 0.00 0.00 177.10 175.91 3ixa s TYR 26 N 1.17 3.37 -0.11 0.00 5.04 0.10 -0.74 117.35 126.18 3ixa s TYR 26 Ca -0.01 0.42 0.03 0.00 -2.44 0.00 0.00 57.07 55.07 3ixa s TYR 26 Cb -0.19 -2.35 -0.00 0.00 0.35 0.00 0.00 41.96 39.77 3ixa s TYR 26 CO -0.08 0.10 -0.22 0.14 -1.34 0.00 0.00 175.55 174.15 3ixa s VAL 27 N 0.96 2.20 0.21 3.14 -7.23 -0.26 -1.18 120.40 118.23 3ixa s VAL 27 Ca 0.13 -0.96 -0.06 0.00 -1.81 0.00 0.00 61.98 59.28 3ixa s VAL 27 Cb -0.13 -1.86 -0.02 0.00 0.56 0.00 0.00 36.38 34.92 3ixa s VAL 27 CO 0.05 0.55 0.25 -0.94 -0.31 0.00 0.00 175.10 174.70 3ixa s SER 28 N 0.45 0.07 -0.00 4.85 1.04 -0.79 -1.25 113.70 118.06 3ixa s SER 28 Ca -0.15 -1.17 0.00 0.00 0.48 0.00 0.00 55.95 55.11 3ixa s SER 28 Cb -0.17 0.45 0.00 0.00 0.10 0.00 0.00 66.02 66.39 3ixa s SER 28 CO 0.06 -0.93 0.00 0.61 0.98 0.00 0.00 173.24 173.96 3ixa n GLY 29 N -0.29 0.49 3.91 7.32 0.00 -0.19 -0.58 105.19 115.85 3ixa n GLY 29 Ca -0.01 -0.03 -0.26 0.00 0.00 0.00 0.00 46.02 45.72 3ixa n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3ixa s PHE 30 N -1.98 3.41 -0.26 1.61 -0.71 -1.15 -4.27 117.98 114.63 3ixa s PHE 30 Ca 0.00 0.09 -0.19 0.00 -1.04 0.00 0.00 56.93 55.79 3ixa s PHE 30 Cb 0.00 -1.64 0.07 0.00 -1.21 0.00 0.00 43.02 40.24 3ixa s PHE 30 CO 0.00 0.52 0.67 -1.58 -1.34 0.00 0.00 175.22 173.49 3ixa s HIS 31 N -1.73 -0.88 0.71 3.49 2.46 -0.94 -0.36 115.29 118.04 3ixa s HIS 31 Ca 0.34 1.93 -0.12 0.00 0.47 0.00 0.00 55.06 57.68 3ixa s HIS 31 Cb -0.11 0.42 0.17 0.00 -0.13 0.00 0.00 32.58 32.94 3ixa s HIS 31 CO 0.27 -0.43 0.69 -0.35 -2.47 0.00 0.00 174.74 172.45 3ixa n PRO 32 N 3.51 -1.95 0.15 2.88 -0.04 -1.26 -0.98 135.00 137.30 3ixa n PRO 32 Ca -0.17 -1.09 0.04 0.00 -0.04 0.00 0.00 63.50 62.24 3ixa n PRO 32 Cb 0.57 -0.95 0.05 0.00 -0.04 0.00 0.00 33.50 33.13 3ixa n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3ixa h SER 33 N -1.82 0.00 -2.26 3.54 4.64 -2.00 -3.45 113.55 112.20 3ixa h SER 33 Ca -0.25 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.52 3ixa h SER 33 Cb 0.75 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.85 3ixa h SER 33 CO 0.17 0.40 1.31 -1.81 -0.87 0.00 0.00 176.83 176.03 3ixa s ASP 34 N -6.36 6.18 -0.09 4.97 -0.00 -1.26 -4.96 116.67 115.15 3ixa s ASP 34 Ca 0.04 2.48 -0.19 0.00 -0.00 0.00 0.00 52.55 54.88 3ixa s ASP 34 Cb 0.07 -2.52 0.04 0.00 -0.00 0.00 0.00 42.92 40.51 3ixa s ASP 34 CO 0.74 -1.30 0.46 -0.51 -0.00 0.00 0.00 175.17 174.56 3ixa s ILE 35 N 5.49 0.02 -0.08 0.77 2.07 -1.26 -4.60 121.20 123.60 3ixa s ILE 35 Ca 0.92 -0.19 0.04 0.00 -1.41 0.00 0.00 60.65 60.01 3ixa s ILE 35 Cb -0.40 -0.72 0.00 0.00 0.13 0.00 0.00 42.46 41.47 3ixa s ILE 35 CO 0.40 -0.10 -0.21 -1.61 -1.91 0.00 0.00 174.94 171.51 3ixa s GLU 36 N -0.69 2.57 -0.05 3.50 2.02 -0.27 -4.98 118.70 120.79 3ixa s GLU 36 Ca -0.08 -0.75 -0.01 0.00 0.02 0.00 0.00 54.97 54.15 3ixa s GLU 36 Cb -0.03 -2.01 0.03 0.00 0.10 0.00 0.00 34.13 32.21 3ixa s GLU 36 CO 0.04 0.17 0.01 0.08 0.02 0.00 0.00 175.26 175.58 3ixa s VAL 37 N 0.33 0.26 0.03 2.63 1.01 -1.26 -0.14 120.40 123.26 3ixa s VAL 37 Ca -0.15 0.15 0.06 0.00 0.00 0.00 0.00 61.98 62.04 3ixa s VAL 37 Cb -0.16 -0.41 -0.02 0.00 0.00 0.00 0.00 36.38 35.79 3ixa s VAL 37 CO 0.07 0.22 -0.18 -1.81 0.00 0.00 0.00 175.10 173.39 3ixa s ASP 38 N 1.70 2.16 -0.12 3.32 -0.00 -0.10 -4.98 116.67 118.65 3ixa s ASP 38 Ca 0.00 -0.45 -0.06 0.00 -0.00 0.00 0.00 52.55 52.04 3ixa s ASP 38 Cb -0.13 -0.19 -0.04 0.00 -0.00 0.00 0.00 42.92 42.57 3ixa s ASP 38 CO -0.04 0.15 0.10 -0.76 -0.00 0.00 0.00 175.17 174.62 3ixa s LEU 39 N -0.95 4.15 0.00 1.23 1.43 -1.26 0.23 118.68 123.51 3ixa s LEU 39 Ca 0.06 0.35 0.08 0.00 -1.03 0.00 0.00 54.13 53.58 3ixa s LEU 39 Cb -0.08 -2.01 -0.02 0.00 0.03 0.00 0.00 46.19 44.11 3ixa s LEU 39 CO 0.01 0.36 -0.24 -0.76 0.23 0.00 0.00 176.35 175.95 3ixa s LEU 40 N -0.76 2.21 -0.19 1.79 1.43 0.42 -0.31 118.68 123.26 3ixa s LEU 40 Ca 0.13 -0.47 0.01 0.00 -1.03 0.00 0.00 54.13 52.77 3ixa s LEU 40 Cb -0.12 -1.37 0.04 0.00 0.03 0.00 0.00 46.19 44.78 3ixa s LEU 40 CO 0.03 0.30 -0.10 -0.75 0.23 0.00 0.00 176.35 176.05 3ixa s LYS 41 N -0.88 2.02 -1.35 1.70 2.20 0.15 -1.93 119.74 121.64 3ixa s LYS 41 Ca 0.11 -0.81 -0.09 0.00 -0.36 0.00 0.00 55.97 54.82 3ixa s LYS 41 Cb -0.10 -2.38 0.06 0.00 -1.51 0.00 0.00 37.83 33.90 3ixa s LYS 41 CO 0.01 -0.41 0.54 0.09 -0.36 0.00 0.00 175.35 175.21 3ixa n ASN 42 N 4.70 -4.22 0.00 1.43 3.02 0.64 -1.43 115.26 119.40 3ixa n ASN 42 Ca -0.15 -0.40 0.00 0.00 -0.03 0.00 0.00 54.58 54.00 3ixa n ASN 42 Cb 0.47 -3.46 0.00 0.00 -0.61 0.00 0.00 39.78 36.18 3ixa n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ixa n GLY 43 N -1.27 0.85 3.78 7.41 0.00 -1.26 -5.03 105.19 109.67 3ixa n GLY 43 Ca -0.03 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.63 3ixa n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ixa s GLU 44 N -0.03 3.98 0.08 1.61 2.02 -0.51 -5.02 118.70 120.82 3ixa s GLU 44 Ca 0.00 -0.06 -0.31 0.00 0.02 0.00 0.00 54.97 54.62 3ixa s GLU 44 Cb 0.00 -3.34 -0.10 0.00 0.10 0.00 0.00 34.13 30.79 3ixa s GLU 44 CO 0.00 0.45 1.90 -2.13 0.02 0.00 0.00 175.26 175.50 3ixa n ARG 45 N 2.97 2.81 -2.53 1.61 0.63 -1.26 -0.68 116.66 120.22 3ixa n ARG 45 Ca -0.16 1.03 -0.43 0.00 -0.92 0.00 0.00 57.85 57.37 3ixa n ARG 45 Cb 0.53 -2.95 -0.02 0.00 0.45 0.00 0.00 32.46 30.46 3ixa n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3ixa s ILE 46 N 3.52 4.42 0.07 5.15 1.01 0.58 -4.89 121.20 131.06 3ixa s ILE 46 Ca 0.85 1.73 0.06 0.00 0.00 0.00 0.00 60.65 63.29 3ixa s ILE 46 Cb -0.47 -4.11 -0.23 0.00 0.01 0.00 0.00 42.46 37.66 3ixa s ILE 46 CO 0.40 -0.04 1.11 -0.33 0.00 0.00 0.00 174.94 176.08 3ixa h GLU 47 N 7.48 0.05 -4.29 2.79 5.08 -1.93 -3.42 114.58 120.34 3ixa h GLU 47 Ca -0.31 -0.08 -0.74 0.00 -1.00 0.00 0.00 59.36 57.23 3ixa h GLU 47 Cb 1.14 0.03 -0.15 0.00 0.50 0.00 0.00 28.75 30.27 3ixa h GLU 47 CO 0.90 0.93 1.79 0.36 -1.00 0.00 0.00 179.01 181.98 3ixa n LYS 48 N -3.32 3.43 -3.93 2.33 0.00 -1.26 -4.97 118.16 110.44 3ixa n LYS 48 Ca -0.06 -3.61 -0.29 0.00 -0.00 0.00 0.00 58.31 54.35 3ixa n LYS 48 Cb 0.98 -3.04 -0.16 0.00 -0.00 0.00 0.00 35.03 32.81 3ixa n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3ixa s VAL 49 N 1.37 1.34 0.46 0.58 1.01 -1.26 -4.71 120.40 119.18 3ixa s VAL 49 Ca 0.43 -0.86 -0.04 0.00 0.00 0.00 0.00 61.98 61.51 3ixa s VAL 49 Cb 0.04 -1.51 -0.03 0.00 0.00 0.00 0.00 36.38 34.88 3ixa s VAL 49 CO 0.00 0.09 0.74 -1.61 0.00 0.00 0.00 175.10 174.32 3ixa s GLU 50 N 1.52 3.44 0.04 2.72 2.02 -0.37 -4.88 118.70 123.19 3ixa s GLU 50 Ca -0.01 0.02 0.01 0.00 0.02 0.00 0.00 54.97 55.00 3ixa s GLU 50 Cb -0.16 -2.44 -0.03 0.00 0.10 0.00 0.00 34.13 31.60 3ixa s GLU 50 CO -0.08 -0.18 -0.05 -3.38 0.02 0.00 0.00 175.26 171.60 3ixa s HIS 51 N -2.66 0.46 0.96 1.61 -3.43 -1.26 -1.13 115.29 109.83 3ixa s HIS 51 Ca 0.46 -0.63 -0.11 0.00 -0.80 0.00 0.00 55.06 53.98 3ixa s HIS 51 Cb -0.10 -0.30 0.17 0.00 -1.43 0.00 0.00 32.58 30.91 3ixa s HIS 51 CO 0.43 -0.18 1.09 -1.54 -2.00 0.00 0.00 174.74 172.53 3ixa s SER 52 N -1.83 2.76 0.03 7.38 1.04 -0.28 -5.00 113.70 117.80 3ixa s SER 52 Ca -0.09 1.75 -0.30 0.00 0.48 0.00 0.00 55.95 57.79 3ixa s SER 52 Cb -0.06 -2.37 -0.05 0.00 0.10 0.00 0.00 66.02 63.64 3ixa s SER 52 CO -0.02 -3.13 1.18 -1.81 0.98 0.00 0.00 173.24 170.43 3ixa s ASP 53 N -2.95 7.10 -0.35 7.02 -0.00 -1.26 -4.78 116.67 121.46 3ixa s ASP 53 Ca 0.66 1.93 -0.42 0.00 -0.00 0.00 0.00 52.55 54.71 3ixa s ASP 53 Cb -0.21 -2.57 -0.17 0.00 -0.00 0.00 0.00 42.92 39.97 3ixa s ASP 53 CO 0.59 -0.47 1.71 -0.11 -0.00 0.00 0.00 175.17 176.88 3ixa n LEU 54 N 4.24 2.05 -4.32 1.23 7.94 -1.26 -4.94 117.00 121.93 3ixa n LEU 54 Ca 0.09 1.11 -0.19 0.00 -1.11 0.00 0.00 56.01 55.91 3ixa n LEU 54 Cb 0.47 -1.06 -0.09 0.00 0.53 0.00 0.00 43.42 43.27 3ixa n LEU 54 CO 0.55 -0.55 -0.16 -0.55 -1.11 0.00 0.00 177.39 175.58 3ixa s SER 55 N 3.40 1.60 0.14 1.96 0.15 -1.21 -5.05 113.70 114.70 3ixa s SER 55 Ca 1.00 -1.66 -0.10 0.00 0.70 0.00 0.00 55.95 55.90 3ixa s SER 55 Cb -1.20 0.49 -0.00 0.00 -1.71 0.00 0.00 66.02 63.60 3ixa s SER 55 CO 0.71 -0.98 0.28 0.72 1.20 0.00 0.00 173.24 175.17 3ixa s PHE 56 N -3.54 0.25 0.65 3.44 -0.12 -1.26 -1.93 117.98 115.48 3ixa s PHE 56 Ca 0.37 -0.63 0.03 0.00 -0.05 0.00 0.00 56.93 56.65 3ixa s PHE 56 Cb 0.04 -0.00 0.10 0.00 -0.63 0.00 0.00 43.02 42.53 3ixa s PHE 56 CO 0.22 -0.69 0.90 -1.12 -0.05 0.00 0.00 175.22 174.48 3ixa s SER 57 N -2.92 4.69 0.49 1.98 0.01 -0.66 -4.95 113.70 112.34 3ixa s SER 57 Ca 0.12 -0.49 0.20 0.00 1.31 0.00 0.00 55.95 57.09 3ixa s SER 57 Cb 0.03 -0.00 1.25 0.00 0.21 0.00 0.00 66.02 67.51 3ixa s SER 57 CO -0.04 -1.61 2.00 0.11 0.41 0.00 0.00 173.24 174.10 3ixa h LYS 58 N -0.23 0.15 -0.27 12.44 1.57 -2.02 0.22 116.57 128.43 3ixa h LYS 58 Ca -0.35 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.42 3ixa h LYS 58 Cb 1.28 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.55 3ixa h LYS 58 CO 0.41 0.10 0.00 -0.40 -0.57 0.00 0.00 179.45 178.99 3ixa n ASP 59 N -4.43 1.29 0.00 0.86 5.75 -1.26 -4.91 116.55 113.86 3ixa n ASP 59 Ca 0.09 -2.02 0.00 0.00 -0.01 0.00 0.00 54.79 52.85 3ixa n ASP 59 Cb 0.48 -0.18 0.00 0.00 -1.03 0.00 0.00 41.12 40.39 3ixa n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3ixa n TRP 60 N 0.17 0.00 -3.13 2.11 7.02 0.07 -5.01 117.44 118.67 3ixa n TRP 60 Ca 0.08 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.19 3ixa n TRP 60 Cb 0.21 0.00 -0.06 0.00 -2.42 0.00 0.00 31.31 29.04 3ixa n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3ixa s SER 61 N -3.25 7.09 0.62 -0.99 1.04 -1.26 -4.69 113.70 112.26 3ixa s SER 61 Ca 0.00 1.40 -0.11 0.00 0.48 0.00 0.00 55.95 57.72 3ixa s SER 61 Cb 0.00 -2.41 -0.04 0.00 0.10 0.00 0.00 66.02 63.67 3ixa s SER 61 CO 0.00 0.09 1.03 -0.36 0.98 0.00 0.00 173.24 174.98 3ixa s PHE 62 N -1.41 3.61 -0.00 5.02 0.08 0.51 -1.65 117.98 124.13 3ixa s PHE 62 Ca 0.40 1.30 -0.05 0.00 0.12 0.00 0.00 56.93 58.70 3ixa s PHE 62 Cb -0.18 -2.73 -0.00 0.00 -0.57 0.00 0.00 43.02 39.54 3ixa s PHE 62 CO 0.21 -0.71 0.09 1.52 -0.10 0.00 0.00 175.22 176.24 3ixa s TYR 63 N -3.17 0.07 0.00 0.36 -0.85 -0.81 -1.02 117.35 111.93 3ixa s TYR 63 Ca 0.55 -0.17 -0.02 0.00 -0.52 0.00 0.00 57.07 56.91 3ixa s TYR 63 Cb -0.11 -0.07 -0.01 0.00 0.38 0.00 0.00 41.96 42.15 3ixa s TYR 63 CO 0.54 -0.22 0.03 -0.51 -1.52 0.00 0.00 175.55 173.87 3ixa s LEU 64 N -1.17 1.94 -0.19 -3.49 1.43 -0.38 -3.29 118.68 113.54 3ixa s LEU 64 Ca -0.13 -0.22 -0.04 0.00 -1.03 0.00 0.00 54.13 52.72 3ixa s LEU 64 Cb -0.07 0.24 -0.02 0.00 0.03 0.00 0.00 46.19 46.37 3ixa s LEU 64 CO 0.01 -0.21 -0.04 -0.22 0.23 0.00 0.00 176.35 176.12 3ixa s LEU 65 N -0.88 3.06 -0.11 1.79 2.96 -1.26 -1.10 118.68 123.13 3ixa s LEU 65 Ca -0.10 -0.26 -0.06 0.00 -0.22 0.00 0.00 54.13 53.49 3ixa s LEU 65 Cb -0.06 -1.76 -0.04 0.00 0.50 0.00 0.00 46.19 44.84 3ixa s LEU 65 CO -0.00 0.08 0.10 -0.31 -1.32 0.00 0.00 176.35 174.90 3ixa s TYR 66 N 0.90 3.48 0.01 5.38 2.02 0.08 -1.12 117.35 128.11 3ixa s TYR 66 Ca -0.00 0.44 -0.18 0.00 -0.37 0.00 0.00 57.07 56.96 3ixa s TYR 66 Cb -0.15 -1.90 0.03 0.00 -0.40 0.00 0.00 41.96 39.55 3ixa s TYR 66 CO 0.01 0.67 0.40 1.52 -1.57 0.00 0.00 175.55 176.58 3ixa s TYR 67 N -0.99 -0.26 -0.17 2.71 -0.85 -0.29 -0.26 117.35 117.24 3ixa s TYR 67 Ca 0.15 0.31 -0.24 0.00 -0.52 0.00 0.00 57.07 56.77 3ixa s TYR 67 Cb -0.12 0.19 0.06 0.00 0.38 0.00 0.00 41.96 42.47 3ixa s TYR 67 CO 0.04 -0.51 0.63 -0.08 -1.52 0.00 0.00 175.55 174.10 3ixa s THR 68 N -1.96 0.00 0.28 -3.49 -1.32 -0.64 -1.23 115.64 107.28 3ixa s THR 68 Ca -0.09 -0.04 -0.29 0.00 -1.21 0.00 0.00 61.69 60.06 3ixa s THR 68 Cb -0.02 -0.90 -0.10 0.00 -1.51 0.00 0.00 72.50 69.97 3ixa s THR 68 CO 0.01 -0.02 1.22 -1.61 -2.21 0.00 0.00 174.62 172.01 3ixa s GLU 69 N -0.25 4.48 0.10 7.08 2.02 -1.26 0.33 118.70 131.19 3ixa s GLU 69 Ca -0.04 2.01 -0.14 0.00 0.02 0.00 0.00 54.97 56.81 3ixa s GLU 69 Cb -0.03 -3.15 0.02 0.00 0.10 0.00 0.00 34.13 31.07 3ixa s GLU 69 CO 0.04 -0.04 0.33 -0.59 0.02 0.00 0.00 175.26 175.02 3ixa s PHE 70 N -0.83 -0.11 -0.31 1.61 -0.71 -1.06 -4.84 117.98 111.73 3ixa s PHE 70 Ca 0.49 -0.19 -0.00 0.00 -1.04 0.00 0.00 56.93 56.19 3ixa s PHE 70 Cb -0.36 0.15 0.07 0.00 -1.21 0.00 0.00 43.02 41.67 3ixa s PHE 70 CO 0.45 -0.62 0.01 0.99 -1.34 0.00 0.00 175.22 174.71 3ixa s THR 71 N -3.51 2.80 0.40 -4.49 2.01 -1.26 0.28 115.64 111.87 3ixa s THR 71 Ca 0.01 -1.63 -0.26 0.00 0.31 0.00 0.00 61.69 60.13 3ixa s THR 71 Cb 0.02 -2.71 -0.09 0.00 0.01 0.00 0.00 72.50 69.73 3ixa s THR 71 CO -0.10 -0.23 1.33 -2.16 -0.69 0.00 0.00 174.62 172.77 3ixa s PRO 72 N 1.17 3.98 0.40 4.92 0.04 -1.26 -4.87 135.00 139.39 3ixa s PRO 72 Ca -0.02 2.21 0.04 0.00 0.04 0.00 0.00 61.00 63.26 3ixa s PRO 72 Cb -0.20 -2.78 -0.03 0.00 0.04 0.00 0.00 34.50 31.53 3ixa s PRO 72 CO -0.03 -0.50 0.11 0.95 0.04 0.00 0.00 177.00 177.56 3ixa s THR 73 N -1.24 0.75 0.18 1.26 -4.23 -1.26 -1.31 115.64 109.78 3ixa s THR 73 Ca 0.56 -2.00 -0.12 0.00 -1.18 0.00 0.00 61.69 58.95 3ixa s THR 73 Cb -0.39 -2.40 0.08 0.00 1.34 0.00 0.00 72.50 71.12 3ixa s THR 73 CO 0.51 0.00 1.77 -0.08 -0.54 0.00 0.00 174.62 176.28 3ixa h GLU 74 N 1.80 0.84 0.01 3.99 4.57 -1.97 -3.35 114.58 120.48 3ixa h GLU 74 Ca -0.37 -0.11 -0.30 0.00 -1.18 0.00 0.00 59.36 57.40 3ixa h GLU 74 Cb 1.27 -0.16 -0.05 0.00 -0.16 0.00 0.00 28.75 29.66 3ixa h GLU 74 CO 0.60 0.67 -1.72 -0.22 -1.18 0.00 0.00 179.01 177.16 3ixa h LYS 75 N 0.81 0.03 -6.46 1.92 3.64 -2.02 -3.47 116.57 111.02 3ixa h LYS 75 Ca 0.21 -0.05 -0.53 0.00 -1.27 0.00 0.00 60.65 59.00 3ixa h LYS 75 Cb 0.09 0.02 0.02 0.00 -0.41 0.00 0.00 32.23 31.94 3ixa h LYS 75 CO -0.03 0.59 0.88 -0.51 -2.27 0.00 0.00 179.45 178.11 3ixa s ASP 76 N -6.21 6.72 -0.19 4.20 1.01 -1.26 -5.01 116.67 115.93 3ixa s ASP 76 Ca -0.06 2.35 -0.09 0.00 0.71 0.00 0.00 52.55 55.45 3ixa s ASP 76 Cb 0.08 -2.57 -0.05 0.00 1.01 0.00 0.00 42.92 41.39 3ixa s ASP 76 CO 0.82 -0.78 0.12 -1.61 0.21 0.00 0.00 175.17 173.93 3ixa s GLU 77 N 2.12 4.09 0.21 8.23 2.02 -1.26 -4.84 118.70 129.27 3ixa s GLU 77 Ca 0.69 -0.22 0.11 0.00 0.02 0.00 0.00 54.97 55.56 3ixa s GLU 77 Cb -0.37 -3.37 -0.04 0.00 0.10 0.00 0.00 34.13 30.44 3ixa s GLU 77 CO 0.30 0.35 -0.18 0.71 0.02 0.00 0.00 175.26 176.45 3ixa s TYR 78 N 0.22 2.41 0.22 1.61 2.02 -1.26 -0.26 117.35 122.31 3ixa s TYR 78 Ca 0.08 -0.31 -0.22 0.00 -0.37 0.00 0.00 57.07 56.25 3ixa s TYR 78 Cb -0.11 -1.15 0.04 0.00 -0.40 0.00 0.00 41.96 40.34 3ixa s TYR 78 CO -0.01 0.55 0.71 0.00 -1.57 0.00 0.00 175.55 175.23 3ixa s ALA 79 N -1.88 -1.39 -0.04 3.71 0.00 -0.81 0.48 121.76 121.82 3ixa s ALA 79 Ca 0.24 0.01 0.04 0.00 0.00 0.00 0.00 51.96 52.25 3ixa s ALA 79 Cb -0.07 0.83 -0.00 0.00 0.00 0.00 0.00 23.12 23.87 3ixa s ALA 79 CO 0.13 -0.95 -0.16 0.00 0.00 0.00 0.00 175.76 174.78 3ixa s ARG 81 N 0.10 3.17 -0.09 0.00 3.52 0.14 -1.03 118.95 124.76 3ixa s ARG 81 Ca -0.05 -0.77 0.04 0.00 -0.13 0.00 0.00 55.73 54.82 3ixa s ARG 81 Cb -0.12 -2.61 0.00 0.00 -1.56 0.00 0.00 34.95 30.67 3ixa s ARG 81 CO 0.02 -0.02 -0.22 0.08 -0.81 0.00 0.00 175.30 174.35 3ixa s VAL 82 N 0.90 1.92 0.09 7.11 1.01 0.07 -0.92 120.40 130.57 3ixa s VAL 82 Ca -0.04 -0.94 0.08 0.00 0.00 0.00 0.00 61.98 61.08 3ixa s VAL 82 Cb -0.15 -1.66 -0.03 0.00 0.00 0.00 0.00 36.38 34.53 3ixa s VAL 82 CO -0.02 0.53 -0.22 0.21 0.00 0.00 0.00 175.10 175.60 3ixa s ASN 83 N 0.33 2.68 -0.10 3.32 2.47 0.81 -1.08 114.94 123.37 3ixa s ASN 83 Ca -0.17 -0.64 -0.30 0.00 0.42 0.00 0.00 52.86 52.17 3ixa s ASN 83 Cb -0.17 -0.18 0.12 0.00 -1.45 0.00 0.00 41.25 39.56 3ixa s ASN 83 CO 0.08 0.12 0.95 -2.28 -3.72 0.00 0.00 177.10 172.24 3ixa s HIS 84 N -1.02 -0.37 0.29 0.43 5.65 -1.26 -1.12 115.29 117.90 3ixa s HIS 84 Ca 0.08 0.48 0.03 0.00 0.25 0.00 0.00 55.06 55.90 3ixa s HIS 84 Cb -0.10 0.48 0.64 0.00 -1.18 0.00 0.00 32.58 32.43 3ixa s HIS 84 CO 0.04 -0.43 1.82 -0.24 -0.65 0.00 0.00 174.74 175.28 3ixa h VAL 85 N 2.35 0.84 0.00 0.89 3.04 -1.95 0.03 116.25 121.45 3ixa h VAL 85 Ca -0.20 -0.31 0.00 0.00 -1.01 0.00 0.00 66.70 65.19 3ixa h VAL 85 Cb 1.19 -0.14 0.00 0.00 -2.01 0.00 0.00 31.29 30.33 3ixa h VAL 85 CO 0.31 0.16 0.00 0.35 -1.01 0.00 0.00 177.57 177.38 3ixa n THR 86 N -4.67 0.82 -4.23 3.17 -2.24 -1.26 -4.60 114.28 101.28 3ixa n THR 86 Ca 0.20 0.21 -0.34 0.00 -2.27 0.00 0.00 64.05 61.85 3ixa n THR 86 Cb 0.44 -1.08 -0.15 0.00 -2.10 0.00 0.00 70.33 67.44 3ixa n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3ixa s LEU 87 N -2.54 2.55 0.50 3.22 1.43 -0.00 -4.98 118.68 118.85 3ixa s LEU 87 Ca 0.07 -0.48 0.32 0.00 -1.03 0.00 0.00 54.13 53.01 3ixa s LEU 87 Cb 0.05 -1.61 1.30 0.00 0.03 0.00 0.00 46.19 45.97 3ixa s LEU 87 CO 0.11 0.03 1.94 0.77 0.23 0.00 0.00 176.35 179.43 3ixa h SER 88 N 7.70 0.00 -5.12 2.29 4.64 -1.83 -3.43 113.55 117.80 3ixa h SER 88 Ca -0.39 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 60.86 3ixa h SER 88 Cb 1.17 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.12 3ixa h SER 88 CO 0.60 0.00 -0.25 0.00 -0.87 0.00 0.00 176.83 176.30 3ixa s GLN 89 N -3.60 0.92 0.37 4.77 -2.07 -1.26 -5.15 119.66 113.64 3ixa s GLN 89 Ca 0.02 -0.82 -0.28 0.00 -1.82 0.00 0.00 55.36 52.45 3ixa s GLN 89 Cb 0.09 0.39 -0.11 0.00 -1.09 0.00 0.00 33.01 32.29 3ixa s GLN 89 CO 0.51 -0.32 1.49 -2.30 -1.32 0.00 0.00 175.29 173.35 3ixa n PRO 90 N -0.05 2.65 -3.69 9.60 -0.02 -1.26 -4.92 135.00 137.31 3ixa n PRO 90 Ca -0.16 0.93 -0.36 0.00 -2.02 0.00 0.00 63.50 61.90 3ixa n PRO 90 Cb 0.63 -2.66 -0.08 0.00 -0.02 0.00 0.00 33.50 31.36 3ixa n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3ixa s LYS 91 N -1.97 4.15 -0.26 -0.52 2.20 -0.24 -4.91 119.74 118.19 3ixa s LYS 91 Ca 0.54 -0.22 -0.08 0.00 -0.36 0.00 0.00 55.97 55.86 3ixa s LYS 91 Cb -0.48 -3.46 -0.02 0.00 -1.51 0.00 0.00 37.83 32.35 3ixa s LYS 91 CO 0.63 0.21 0.08 0.42 -0.36 0.00 0.00 175.35 176.33 3ixa s ILE 92 N 0.61 4.34 -0.22 5.43 1.01 -1.26 -0.75 121.20 130.36 3ixa s ILE 92 Ca 0.08 -0.25 -0.05 0.00 0.00 0.00 0.00 60.65 60.44 3ixa s ILE 92 Cb -0.12 -3.07 -0.02 0.00 0.01 0.00 0.00 42.46 39.26 3ixa s ILE 92 CO 0.01 0.28 -0.02 -0.69 0.00 0.00 0.00 174.94 174.51 3ixa s VAL 93 N 1.61 3.64 0.36 2.92 1.01 -0.20 -4.96 120.40 124.78 3ixa s VAL 93 Ca 0.06 -0.41 -0.23 0.00 0.00 0.00 0.00 61.98 61.40 3ixa s VAL 93 Cb -0.16 -2.66 -0.10 0.00 0.00 0.00 0.00 36.38 33.46 3ixa s VAL 93 CO 0.04 0.42 0.92 -0.54 0.00 0.00 0.00 175.10 175.94 3ixa s LYS 94 N 1.33 4.40 0.03 2.72 1.02 -1.26 -0.83 119.74 127.15 3ixa s LYS 94 Ca 0.04 1.19 -0.30 0.00 0.02 0.00 0.00 55.97 56.92 3ixa s LYS 94 Cb -0.14 -2.56 -0.05 0.00 -0.52 0.00 0.00 37.83 34.56 3ixa s LYS 94 CO -0.01 0.17 1.20 -0.46 -0.92 0.00 0.00 175.35 175.34 3ixa s TRP 95 N -1.83 3.35 -0.29 3.18 -0.00 0.18 -4.87 118.94 118.64 3ixa s TRP 95 Ca 0.54 1.26 0.03 0.00 -0.00 0.00 0.00 56.10 57.94 3ixa s TRP 95 Cb -0.15 -3.43 0.08 0.00 -0.00 0.00 0.00 33.47 29.98 3ixa s TRP 95 CO 0.19 -1.32 -0.04 0.34 -0.00 0.00 0.00 176.95 176.12 3ixa s ASP 96 N 1.22 4.58 0.18 5.86 -1.08 -1.26 -4.77 116.67 121.40 3ixa s ASP 96 Ca 0.58 -1.71 -0.05 0.00 -0.52 0.00 0.00 52.55 50.85 3ixa s ASP 96 Cb -0.28 -1.58 0.08 0.00 -1.46 0.00 0.00 42.92 39.68 3ixa s ASP 96 CO 0.27 -0.27 1.49 0.08 0.52 0.00 0.00 175.17 177.26 3ixa h ARG 97 N 7.70 0.62 0.00 4.34 0.11 -1.95 -3.29 114.38 121.92 3ixa h ARG 97 Ca -0.13 -0.39 0.00 0.00 0.10 0.00 0.00 59.98 59.57 3ixa h ARG 97 Cb 1.03 0.04 0.00 0.00 1.11 0.00 0.00 29.97 32.15 3ixa h ARG 97 CO 0.48 1.00 0.00 -0.25 0.10 0.00 0.00 179.97 181.30 3ixa n ASP 98 N -3.97 0.00 0.00 0.08 9.92 -1.26 -4.91 116.55 116.40 3ixa n ASP 98 Ca -0.03 -1.17 0.00 0.00 -0.53 0.00 0.00 54.79 53.06 3ixa n ASP 98 Cb 0.60 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.08 3ixa n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56