#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 0.05 -3.87 2.02 5.41 -1.26 -5.01 119.36 116.70 3ixa n ILE 1 Ca 0.00 -0.01 -0.22 0.00 1.00 0.00 0.00 62.75 63.52 3ixa n ILE 1 Cb 0.00 -1.63 -0.17 0.00 -0.71 0.00 0.00 39.64 37.13 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 1.19 0.69 -0.05 0.38 -0.21 -1.26 -4.30 119.66 116.10 3ixa s GLN 2 Ca 0.79 0.04 0.05 0.00 0.02 0.00 0.00 55.36 56.27 3ixa s GLN 2 Cb -0.65 -0.95 -0.01 0.00 1.00 0.00 0.00 33.01 32.40 3ixa s GLN 2 CO 0.38 -0.25 -0.20 1.03 -2.12 0.00 0.00 175.29 174.13 3ixa s ARG 3 N 1.69 2.06 0.23 2.91 0.52 0.14 -4.93 118.95 121.57 3ixa s ARG 3 Ca 0.01 -0.73 -0.30 0.00 -0.52 0.00 0.00 55.73 54.19 3ixa s ARG 3 Cb -0.13 -1.78 -0.09 0.00 0.52 0.00 0.00 34.95 33.47 3ixa s ARG 3 CO -0.04 0.31 1.00 0.99 0.02 0.00 0.00 175.30 177.58 3ixa s THR 4 N -0.07 3.94 0.32 0.02 2.01 -1.26 -1.91 115.64 118.70 3ixa s THR 4 Ca -0.03 1.88 -0.29 0.00 0.31 0.00 0.00 61.69 63.56 3ixa s THR 4 Cb -0.12 -4.20 -0.10 0.00 0.01 0.00 0.00 72.50 68.09 3ixa s THR 4 CO 0.03 0.42 1.34 -2.16 -0.69 0.00 0.00 174.62 173.55 3ixa s PRO 5 N -1.03 4.32 -0.03 4.92 0.04 -1.26 -4.20 135.00 137.77 3ixa s PRO 5 Ca 0.43 2.26 -0.16 0.00 0.04 0.00 0.00 61.00 63.58 3ixa s PRO 5 Cb -0.28 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 31.14 3ixa s PRO 5 CO 0.34 -0.25 0.43 0.15 0.04 0.00 0.00 177.00 177.72 3ixa s LYS 6 N -1.64 4.05 -0.12 4.56 3.01 0.37 -4.91 119.74 125.07 3ixa s LYS 6 Ca 0.51 0.43 0.02 0.00 -1.01 0.00 0.00 55.97 55.92 3ixa s LYS 6 Cb -0.41 -3.28 0.01 0.00 -1.01 0.00 0.00 37.83 33.15 3ixa s LYS 6 CO 0.53 0.55 -0.18 0.42 0.51 0.00 0.00 175.35 177.17 3ixa s ILE 7 N -0.63 1.70 -0.07 2.17 1.01 -1.26 -1.82 121.20 122.31 3ixa s ILE 7 Ca 0.24 -0.77 0.04 0.00 0.00 0.00 0.00 60.65 60.16 3ixa s ILE 7 Cb -0.16 -1.53 0.00 0.00 0.01 0.00 0.00 42.46 40.78 3ixa s ILE 7 CO 0.13 0.48 -0.19 -1.10 0.00 0.00 0.00 174.94 174.26 3ixa s GLN 8 N 0.89 2.28 -0.16 2.79 -0.21 0.22 -4.98 119.66 120.49 3ixa s GLN 8 Ca -0.08 -0.67 -0.00 0.00 0.02 0.00 0.00 55.36 54.63 3ixa s GLN 8 Cb -0.15 -1.83 -0.00 0.00 1.00 0.00 0.00 33.01 32.03 3ixa s GLN 8 CO -0.01 0.16 -0.14 0.08 -2.12 0.00 0.00 175.29 173.26 3ixa s VAL 9 N 0.34 2.77 0.14 1.09 1.01 -1.26 0.36 120.40 124.85 3ixa s VAL 9 Ca -0.13 -0.73 -0.25 0.00 0.00 0.00 0.00 61.98 60.87 3ixa s VAL 9 Cb -0.15 -2.18 0.06 0.00 0.00 0.00 0.00 36.38 34.11 3ixa s VAL 9 CO 0.05 0.51 0.87 -0.72 0.00 0.00 0.00 175.10 175.81 3ixa s TYR 10 N 0.83 -0.23 0.15 5.22 1.13 -0.43 -4.53 117.35 119.49 3ixa s TYR 10 Ca -0.05 -0.06 0.01 0.00 -1.41 0.00 0.00 57.07 55.57 3ixa s TYR 10 Cb -0.15 0.62 -0.04 0.00 -1.10 0.00 0.00 41.96 41.29 3ixa s TYR 10 CO -0.00 -0.84 0.30 -1.54 -2.51 0.00 0.00 175.55 170.96 3ixa s SER 11 N -2.82 6.36 0.11 -0.18 1.04 -1.26 -0.32 113.70 116.63 3ixa s SER 11 Ca 0.09 0.26 -0.16 0.00 0.48 0.00 0.00 55.95 56.63 3ixa s SER 11 Cb -0.02 -1.95 -0.05 0.00 0.10 0.00 0.00 66.02 64.10 3ixa s SER 11 CO -0.01 0.05 1.52 -0.09 0.98 0.00 0.00 173.24 175.69 3ixa h ARG 12 N 2.28 0.65 -6.42 4.02 2.43 -1.66 -3.45 114.38 112.24 3ixa h ARG 12 Ca -0.48 -0.24 -0.62 0.00 -0.81 0.00 0.00 59.98 57.83 3ixa h ARG 12 Cb 1.19 -0.04 -0.14 0.00 -0.42 0.00 0.00 29.97 30.55 3ixa h ARG 12 CO 0.70 0.81 -0.74 -1.01 -1.51 0.00 0.00 179.97 178.22 3ixa s HIS 13 N -4.83 2.54 -0.02 2.20 3.76 -1.26 -5.03 115.29 112.64 3ixa s HIS 13 Ca -0.13 -0.26 -0.37 0.00 -0.15 0.00 0.00 55.06 54.15 3ixa s HIS 13 Cb 0.09 -1.21 -0.15 0.00 1.11 0.00 0.00 32.58 32.42 3ixa s HIS 13 CO 0.79 0.55 1.60 -2.30 -0.85 0.00 0.00 174.74 174.53 3ixa n PRO 14 N -0.12 1.55 -1.69 8.40 -0.02 -1.26 -4.87 135.00 136.99 3ixa n PRO 14 Ca -0.10 0.56 -0.44 0.00 -2.02 0.00 0.00 63.50 61.50 3ixa n PRO 14 Cb 0.57 -2.28 -0.04 0.00 -0.02 0.00 0.00 33.50 31.73 3ixa n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3ixa n ALA 15 N 4.21 1.82 -3.54 3.55 0.00 -1.26 -5.01 120.51 120.28 3ixa n ALA 15 Ca 0.21 0.37 -0.23 0.00 0.00 0.00 0.00 53.44 53.78 3ixa n ALA 15 Cb 0.21 -2.49 -0.17 0.00 0.00 0.00 0.00 19.45 17.01 3ixa n ALA 15 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3ixa s GLU 16 N 2.07 1.42 0.22 0.00 2.12 -1.26 -5.09 118.70 118.19 3ixa s GLU 16 Ca 0.81 -0.31 -0.31 0.00 0.36 0.00 0.00 54.97 55.53 3ixa s GLU 16 Cb -0.58 -1.24 -0.11 0.00 0.26 0.00 0.00 34.13 32.45 3ixa s GLU 16 CO 0.39 -0.02 1.60 -0.80 -0.54 0.00 0.00 175.26 175.89 3ixa s ASN 17 N 0.81 6.48 0.00 -1.70 0.01 -1.26 -2.24 114.94 117.03 3ixa s ASN 17 Ca -0.12 2.78 0.00 0.00 -0.71 0.00 0.00 52.86 54.81 3ixa s ASN 17 Cb -0.15 -2.61 0.00 0.00 0.41 0.00 0.00 41.25 38.90 3ixa s ASN 17 CO 0.02 -0.88 0.00 0.61 -1.51 0.00 0.00 177.10 175.34 3ixa n GLY 18 N 3.22 0.64 3.30 0.66 0.00 0.41 -5.00 105.19 108.43 3ixa n GLY 18 Ca 0.12 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.82 3ixa n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ixa s LYS 19 N -0.04 3.22 0.58 1.61 2.20 -0.95 -5.01 119.74 121.35 3ixa s LYS 19 Ca 0.00 -0.78 -0.18 0.00 -0.36 0.00 0.00 55.97 54.65 3ixa s LYS 19 Cb 0.00 -2.47 -0.04 0.00 -1.51 0.00 0.00 37.83 33.81 3ixa s LYS 19 CO 0.00 0.20 1.14 -1.54 -0.36 0.00 0.00 175.35 174.79 3ixa s SER 20 N 0.35 5.46 0.03 1.43 1.04 -1.26 -4.18 113.70 116.56 3ixa s SER 20 Ca -0.15 2.19 -0.01 0.00 0.48 0.00 0.00 55.95 58.47 3ixa s SER 20 Cb -0.17 -2.58 0.00 0.00 0.10 0.00 0.00 66.02 63.38 3ixa s SER 20 CO 0.07 -1.40 0.05 -3.20 0.98 0.00 0.00 173.24 169.74 3ixa n ASN 21 N -1.60 -0.14 -3.99 7.02 2.85 0.35 -4.99 115.26 114.76 3ixa n ASN 21 Ca 0.12 -1.11 -0.25 0.00 -0.11 0.00 0.00 54.58 53.23 3ixa n ASN 21 Cb 0.51 0.24 -0.17 0.00 1.24 0.00 0.00 39.78 41.60 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 -8.07 1.44 -0.18 1.20 0.40 -1.26 -1.65 117.98 109.86 3ixa s PHE 22 Ca 0.01 -0.58 -0.19 0.00 -0.60 0.00 0.00 56.93 55.57 3ixa s PHE 22 Cb -0.00 -1.10 -0.03 0.00 0.51 0.00 0.00 43.02 42.39 3ixa s PHE 22 CO 0.01 -0.34 0.53 -1.17 0.70 0.00 0.00 175.22 174.95 3ixa s LEU 23 N 0.94 4.17 -0.11 -0.37 2.96 0.16 -1.50 118.68 124.94 3ixa s LEU 23 Ca -0.09 0.73 0.00 0.00 -0.22 0.00 0.00 54.13 54.55 3ixa s LEU 23 Cb -0.15 -2.73 -0.02 0.00 0.50 0.00 0.00 46.19 43.79 3ixa s LEU 23 CO 0.00 -0.16 -0.11 0.20 -1.32 0.00 0.00 176.35 174.97 3ixa s ASN 24 N 1.05 4.25 -0.23 3.68 0.01 0.57 -0.99 114.94 123.27 3ixa s ASN 24 Ca 0.25 -0.22 0.02 0.00 -0.71 0.00 0.00 52.86 52.21 3ixa s ASN 24 Cb -0.15 -1.39 0.05 0.00 0.41 0.00 0.00 41.25 40.16 3ixa s ASN 24 CO 0.10 0.24 -0.14 0.00 -1.51 0.00 0.00 177.10 175.79 3ixa s TYR 26 N 1.17 3.13 -0.19 0.00 5.04 0.16 -0.34 117.35 126.31 3ixa s TYR 26 Ca -0.04 -0.40 -0.03 0.00 -2.44 0.00 0.00 57.07 54.15 3ixa s TYR 26 Cb -0.18 -2.29 -0.01 0.00 0.35 0.00 0.00 41.96 39.83 3ixa s TYR 26 CO -0.08 -0.36 -0.06 0.14 -1.34 0.00 0.00 175.55 173.85 3ixa s VAL 27 N 1.63 3.37 0.19 3.14 -7.23 -0.34 -0.61 120.40 120.55 3ixa s VAL 27 Ca 0.06 -0.51 0.01 0.00 -1.81 0.00 0.00 61.98 59.73 3ixa s VAL 27 Cb -0.16 -2.50 -0.05 0.00 0.56 0.00 0.00 36.38 34.23 3ixa s VAL 27 CO 0.05 0.45 0.06 -0.94 -0.31 0.00 0.00 175.10 174.41 3ixa s SER 28 N 1.11 0.90 -0.25 4.85 1.04 -0.75 -0.89 113.70 119.71 3ixa s SER 28 Ca 0.01 -1.27 0.00 0.00 0.48 0.00 0.00 55.95 55.17 3ixa s SER 28 Cb -0.15 0.20 0.00 0.00 0.10 0.00 0.00 66.02 66.17 3ixa s SER 28 CO -0.01 -0.68 0.00 0.61 0.98 0.00 0.00 173.24 174.14 3ixa n GLY 29 N -0.28 0.57 3.87 7.32 0.00 0.27 -0.48 105.19 116.46 3ixa n GLY 29 Ca -0.03 -0.51 -0.26 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.00 3.33 -0.26 1.61 -0.71 -1.17 -4.22 117.98 114.56 3ixa s PHE 30 Ca 0.00 0.06 -0.21 0.00 -1.04 0.00 0.00 56.93 55.73 3ixa s PHE 30 Cb 0.00 -1.59 0.07 0.00 -1.21 0.00 0.00 43.02 40.28 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 -1.74 -0.82 0.79 3.49 2.46 -0.80 -1.08 115.29 117.58 3ixa s HIS 31 Ca 0.33 1.87 -0.13 0.00 0.47 0.00 0.00 55.06 57.60 3ixa s HIS 31 Cb -0.11 0.35 0.19 0.00 -0.13 0.00 0.00 32.58 32.88 3ixa s HIS 31 CO 0.26 -0.40 0.82 -0.35 -2.47 0.00 0.00 174.74 172.60 3ixa n PRO 32 N 3.16 -1.89 0.18 2.88 -0.04 -1.26 -0.68 135.00 137.34 3ixa n PRO 32 Ca -0.16 -1.29 0.12 0.00 -0.04 0.00 0.00 63.50 62.14 3ixa n PRO 32 Cb 0.56 -1.06 0.25 0.00 -0.04 0.00 0.00 33.50 33.21 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 -1.83 0.00 -2.43 3.54 4.64 -2.00 -3.44 113.55 112.03 3ixa h SER 33 Ca -0.29 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.50 3ixa h SER 33 Cb 0.85 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.97 3ixa h SER 33 CO 0.20 0.00 1.19 -1.81 -0.87 0.00 0.00 176.83 175.54 3ixa s ASP 34 N -5.63 6.44 -0.04 4.97 -0.00 -1.26 -4.97 116.67 116.18 3ixa s ASP 34 Ca 0.08 2.70 -0.20 0.00 -0.00 0.00 0.00 52.55 55.13 3ixa s ASP 34 Cb 0.08 -2.54 0.04 0.00 -0.00 0.00 0.00 42.92 40.49 3ixa s ASP 34 CO 0.64 -1.04 0.44 -0.51 -0.00 0.00 0.00 175.17 174.71 3ixa s ILE 35 N 3.84 0.04 -0.17 0.77 2.07 -1.26 -4.63 121.20 121.86 3ixa s ILE 35 Ca 0.86 -0.29 -0.01 0.00 -1.41 0.00 0.00 60.65 59.80 3ixa s ILE 35 Cb -0.44 -0.74 -0.00 0.00 0.13 0.00 0.00 42.46 41.41 3ixa s ILE 35 CO 0.40 -0.16 -0.13 -1.61 -1.91 0.00 0.00 174.94 171.52 3ixa s GLU 36 N -1.18 3.24 -0.06 3.50 2.02 -0.67 -4.99 118.70 120.55 3ixa s GLU 36 Ca -0.12 -0.72 0.02 0.00 0.02 0.00 0.00 54.97 54.17 3ixa s GLU 36 Cb -0.03 -2.70 0.01 0.00 0.10 0.00 0.00 34.13 31.50 3ixa s GLU 36 CO 0.06 -0.03 -0.12 0.08 0.02 0.00 0.00 175.26 175.27 3ixa s VAL 37 N 0.96 1.10 0.02 2.63 1.01 -1.26 -0.81 120.40 124.05 3ixa s VAL 37 Ca -0.02 -0.46 0.04 0.00 0.00 0.00 0.00 61.98 61.54 3ixa s VAL 37 Cb -0.15 -1.01 -0.02 0.00 0.00 0.00 0.00 36.38 35.21 3ixa s VAL 37 CO -0.02 0.35 -0.12 -1.81 0.00 0.00 0.00 175.10 173.50 3ixa s ASP 38 N 0.66 1.44 -0.12 3.32 -0.00 0.12 -4.98 116.67 117.11 3ixa s ASP 38 Ca -0.14 -0.35 -0.07 0.00 -0.00 0.00 0.00 52.55 51.99 3ixa s ASP 38 Cb -0.16 -0.11 -0.04 0.00 -0.00 0.00 0.00 42.92 42.61 3ixa s ASP 38 CO 0.04 0.06 0.13 -0.76 -0.00 0.00 0.00 175.17 174.64 3ixa s LEU 39 N -0.77 4.31 0.07 1.23 1.43 -1.26 -0.61 118.68 123.08 3ixa s LEU 39 Ca 0.02 0.42 0.10 0.00 -1.03 0.00 0.00 54.13 53.64 3ixa s LEU 39 Cb -0.06 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 44.07 3ixa s LEU 39 CO 0.00 0.39 -0.26 -0.76 0.23 0.00 0.00 176.35 175.95 3ixa s LEU 40 N -0.89 2.22 -0.16 1.79 1.43 0.92 -1.85 118.68 122.13 3ixa s LEU 40 Ca 0.14 -0.64 0.00 0.00 -1.03 0.00 0.00 54.13 52.61 3ixa s LEU 40 Cb -0.12 -1.25 0.02 0.00 0.03 0.00 0.00 46.19 44.88 3ixa s LEU 40 CO 0.03 0.23 -0.14 -0.75 0.23 0.00 0.00 176.35 175.95 3ixa s LYS 41 N -1.49 2.27 -1.59 1.70 2.20 0.15 -2.02 119.74 120.97 3ixa s LYS 41 Ca 0.12 -0.60 -0.14 0.00 -0.36 0.00 0.00 55.97 54.99 3ixa s LYS 41 Cb -0.10 -2.15 0.11 0.00 -1.51 0.00 0.00 37.83 34.17 3ixa s LYS 41 CO 0.03 -0.26 0.83 0.09 -0.36 0.00 0.00 175.35 175.68 3ixa n ASN 42 N 4.76 -3.56 0.00 1.43 3.02 0.15 -1.35 115.26 119.70 3ixa n ASN 42 Ca -0.17 -0.90 0.00 0.00 -0.03 0.00 0.00 54.58 53.48 3ixa n ASN 42 Cb 0.50 -3.32 0.00 0.00 -0.61 0.00 0.00 39.78 36.35 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 -1.59 1.01 3.68 7.41 0.00 -1.26 -5.02 105.19 109.41 3ixa n GLY 43 Ca 0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.14 2.87 0.19 1.61 2.02 -0.46 -5.02 118.70 119.77 3ixa s GLU 44 Ca 0.00 -0.52 -0.31 0.00 0.02 0.00 0.00 54.97 54.16 3ixa s GLU 44 Cb 0.00 -2.72 -0.10 0.00 0.10 0.00 0.00 34.13 31.42 3ixa s GLU 44 CO 0.00 0.66 1.49 0.50 0.02 0.00 0.00 175.26 177.93 3ixa s ARG 45 N -1.24 4.25 -0.08 1.61 3.52 -1.26 -0.67 118.95 125.08 3ixa s ARG 45 Ca 0.17 2.29 -0.26 0.00 -0.13 0.00 0.00 55.73 57.79 3ixa s ARG 45 Cb -0.11 -3.16 -0.03 0.00 -1.56 0.00 0.00 34.95 30.09 3ixa s ARG 45 CO 0.07 -0.51 0.82 0.42 -0.81 0.00 0.00 175.30 175.28 3ixa s ILE 46 N 0.72 4.95 0.04 4.11 1.01 -0.77 -4.87 121.20 126.38 3ixa s ILE 46 Ca 0.65 1.66 0.10 0.00 0.00 0.00 0.00 60.65 63.06 3ixa s ILE 46 Cb -0.42 -4.14 -0.11 0.00 0.01 0.00 0.00 42.46 37.80 3ixa s ILE 46 CO 0.35 0.15 1.35 -0.33 0.00 0.00 0.00 174.94 176.47 3ixa h GLU 47 N 6.96 0.00 -2.81 2.79 5.08 -1.94 -3.40 114.58 121.25 3ixa h GLU 47 Ca -0.37 0.00 -0.80 0.00 -1.00 0.00 0.00 59.36 57.19 3ixa h GLU 47 Cb 1.18 0.00 -0.26 0.00 0.50 0.00 0.00 28.75 30.17 3ixa h GLU 47 CO 0.78 0.82 1.00 0.36 -1.00 0.00 0.00 179.01 180.97 3ixa n LYS 48 N -3.33 4.63 -4.13 2.33 0.00 -1.26 -4.95 118.16 111.44 3ixa n LYS 48 Ca 0.01 -4.46 -0.33 0.00 -0.00 0.00 0.00 58.31 53.52 3ixa n LYS 48 Cb 0.86 -2.54 -0.16 0.00 -0.00 0.00 0.00 35.03 33.19 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 -2.81 2.31 0.33 0.58 1.01 -1.26 -4.62 120.40 115.93 3ixa s VAL 49 Ca 0.34 -0.86 0.07 0.00 0.00 0.00 0.00 61.98 61.53 3ixa s VAL 49 Cb 0.09 -1.98 -0.03 0.00 0.00 0.00 0.00 36.38 34.46 3ixa s VAL 49 CO 0.05 0.52 0.31 -1.61 0.00 0.00 0.00 175.10 174.36 3ixa s GLU 50 N 1.28 2.79 0.06 2.72 2.02 -0.36 -4.92 118.70 122.28 3ixa s GLU 50 Ca 0.04 -1.24 0.02 0.00 0.02 0.00 0.00 54.97 53.81 3ixa s GLU 50 Cb -0.13 -2.53 -0.03 0.00 0.10 0.00 0.00 34.13 31.54 3ixa s GLU 50 CO -0.10 0.11 -0.07 -3.38 0.02 0.00 0.00 175.26 171.84 3ixa s HIS 51 N -2.28 0.72 0.93 1.61 -3.43 -1.26 -0.70 115.29 110.88 3ixa s HIS 51 Ca 0.41 -0.65 -0.11 0.00 -0.80 0.00 0.00 55.06 53.91 3ixa s HIS 51 Cb -0.06 -0.43 0.15 0.00 -1.43 0.00 0.00 32.58 30.81 3ixa s HIS 51 CO 0.27 -0.12 1.11 -1.54 -2.00 0.00 0.00 174.74 172.46 3ixa s SER 52 N -2.09 2.95 0.19 7.38 1.04 -0.04 -5.01 113.70 118.12 3ixa s SER 52 Ca -0.03 1.94 -0.30 0.00 0.48 0.00 0.00 55.95 58.04 3ixa s SER 52 Cb -0.04 -2.47 -0.08 0.00 0.10 0.00 0.00 66.02 63.52 3ixa s SER 52 CO -0.02 -3.04 1.03 -1.81 0.98 0.00 0.00 173.24 170.38 3ixa s ASP 53 N -2.86 7.41 -0.30 7.02 -0.00 -1.26 -4.77 116.67 121.91 3ixa s ASP 53 Ca 0.66 2.01 -0.41 0.00 -0.00 0.00 0.00 52.55 54.80 3ixa s ASP 53 Cb -0.22 -2.60 -0.16 0.00 -0.00 0.00 0.00 42.92 39.94 3ixa s ASP 53 CO 0.59 -0.09 1.71 -0.11 -0.00 0.00 0.00 175.17 177.27 3ixa n LEU 54 N 2.11 2.16 0.00 1.23 7.94 -1.26 -4.92 117.00 124.26 3ixa n LEU 54 Ca 0.01 1.09 -0.21 0.00 -1.11 0.00 0.00 56.01 55.80 3ixa n LEU 54 Cb 0.47 -1.10 -0.08 0.00 0.53 0.00 0.00 43.42 43.24 3ixa n LEU 54 CO 0.52 -0.52 -0.11 -0.24 -1.11 0.00 0.00 177.39 175.93 3ixa n SER 55 N 5.05 -0.40 -3.78 1.96 2.88 -1.20 -5.05 113.62 113.08 3ixa n SER 55 Ca 0.27 -3.23 -0.10 0.00 -1.33 0.00 0.00 58.87 54.49 3ixa n SER 55 Cb 0.10 1.60 -0.06 0.00 -0.75 0.00 0.00 64.21 65.10 3ixa n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3ixa s PHE 56 N -3.33 0.03 0.69 0.66 -0.12 -1.26 -1.39 117.98 113.25 3ixa s PHE 56 Ca 0.37 -0.41 0.03 0.00 -0.05 0.00 0.00 56.93 56.87 3ixa s PHE 56 Cb 0.02 0.09 0.13 0.00 -0.63 0.00 0.00 43.02 42.63 3ixa s PHE 56 CO 0.26 -0.64 0.95 0.43 -0.05 0.00 0.00 175.22 176.17 3ixa n SER 57 N -0.16 1.57 -0.34 1.98 7.64 0.42 -4.93 113.62 119.81 3ixa n SER 57 Ca -0.14 -2.26 0.16 0.00 1.01 0.00 0.00 58.87 57.64 3ixa n SER 57 Cb 0.63 -0.59 0.37 0.00 -1.01 0.00 0.00 64.21 63.62 3ixa n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3ixa h LYS 58 N 0.00 0.63 -0.04 1.43 1.57 -2.03 0.04 116.57 118.18 3ixa h LYS 58 Ca -0.32 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.43 3ixa h LYS 58 Cb 1.24 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.40 3ixa h LYS 58 CO 0.37 0.42 0.00 -0.40 -0.57 0.00 0.00 179.45 179.26 3ixa n ASP 59 N -4.76 0.23 0.00 0.86 5.75 -1.26 -4.87 116.55 112.50 3ixa n ASP 59 Ca 0.24 -1.82 0.00 0.00 -0.01 0.00 0.00 54.79 53.20 3ixa n ASP 59 Cb 0.66 -0.02 0.00 0.00 -1.03 0.00 0.00 41.12 40.73 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 -0.46 0.00 -2.90 2.11 7.02 0.00 -5.02 117.44 118.19 3ixa n TRP 60 Ca 0.06 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.19 3ixa n TRP 60 Cb 0.06 0.00 -0.07 0.00 -2.42 0.00 0.00 31.31 28.88 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 -3.37 7.02 0.44 -0.99 1.04 -1.26 -4.66 113.70 111.91 3ixa s SER 61 Ca 0.00 1.62 -0.08 0.00 0.48 0.00 0.00 55.95 57.97 3ixa s SER 61 Cb 0.00 -2.50 -0.05 0.00 0.10 0.00 0.00 66.02 63.57 3ixa s SER 61 CO 0.00 -0.21 0.77 -0.36 0.98 0.00 0.00 173.24 174.42 3ixa s PHE 62 N -1.93 3.52 -0.03 5.02 0.08 -0.24 -0.43 117.98 123.96 3ixa s PHE 62 Ca 0.55 0.92 -0.06 0.00 0.12 0.00 0.00 56.93 58.46 3ixa s PHE 62 Cb -0.13 -2.36 0.01 0.00 -0.57 0.00 0.00 43.02 39.97 3ixa s PHE 62 CO 0.17 -0.18 0.15 1.52 -0.10 0.00 0.00 175.22 176.79 3ixa s TYR 63 N -2.53 -0.07 0.00 0.36 -0.85 -0.49 -0.56 117.35 113.21 3ixa s TYR 63 Ca 0.49 0.15 -0.01 0.00 -0.52 0.00 0.00 57.07 57.18 3ixa s TYR 63 Cb -0.10 0.00 -0.01 0.00 0.38 0.00 0.00 41.96 42.24 3ixa s TYR 63 CO 0.38 -0.19 0.01 -0.51 -1.52 0.00 0.00 175.55 173.72 3ixa s LEU 64 N -0.66 2.00 -0.23 -3.49 1.43 -0.07 -3.27 118.68 114.40 3ixa s LEU 64 Ca -0.07 -0.16 -0.06 0.00 -1.03 0.00 0.00 54.13 52.80 3ixa s LEU 64 Cb -0.04 0.13 -0.03 0.00 0.03 0.00 0.00 46.19 46.28 3ixa s LEU 64 CO 0.01 -0.14 0.04 -0.22 0.23 0.00 0.00 176.35 176.27 3ixa s LEU 65 N -0.60 3.36 -0.08 1.79 2.96 -1.26 -1.20 118.68 123.65 3ixa s LEU 65 Ca -0.07 -0.20 -0.03 0.00 -0.22 0.00 0.00 54.13 53.62 3ixa s LEU 65 Cb -0.04 -1.88 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 3ixa s LEU 65 CO -0.00 0.01 0.04 -0.31 -1.32 0.00 0.00 176.35 174.77 3ixa s TYR 66 N 1.32 3.28 -0.06 5.38 2.02 0.54 -0.86 117.35 128.96 3ixa s TYR 66 Ca 0.05 0.27 -0.20 0.00 -0.37 0.00 0.00 57.07 56.82 3ixa s TYR 66 Cb -0.15 -1.81 0.04 0.00 -0.40 0.00 0.00 41.96 39.64 3ixa s TYR 66 CO 0.02 0.54 0.46 1.52 -1.57 0.00 0.00 175.55 176.53 3ixa s TYR 67 N -0.96 -0.41 -0.01 2.71 -0.85 0.12 0.28 117.35 118.23 3ixa s TYR 67 Ca 0.15 0.77 -0.10 0.00 -0.52 0.00 0.00 57.07 57.37 3ixa s TYR 67 Cb -0.12 0.21 0.01 0.00 0.38 0.00 0.00 41.96 42.45 3ixa s TYR 67 CO 0.04 -0.43 0.21 -0.08 -1.52 0.00 0.00 175.55 173.77 3ixa s THR 68 N -0.92 0.07 0.34 -3.49 -1.32 -0.16 -1.23 115.64 108.93 3ixa s THR 68 Ca -0.10 -0.54 -0.27 0.00 -1.21 0.00 0.00 61.69 59.57 3ixa s THR 68 Cb -0.03 -0.48 -0.09 0.00 -1.51 0.00 0.00 72.50 70.38 3ixa s THR 68 CO 0.05 -0.30 1.10 -0.70 -2.21 0.00 0.00 174.62 172.57 3ixa s GLU 69 N -1.20 4.36 0.19 7.08 2.12 -1.26 0.37 118.70 130.37 3ixa s GLU 69 Ca -0.13 1.73 -0.21 0.00 0.36 0.00 0.00 54.97 56.72 3ixa s GLU 69 Cb -0.06 -2.88 0.05 0.00 0.26 0.00 0.00 34.13 31.50 3ixa s GLU 69 CO 0.02 -0.02 0.59 -0.59 -0.54 0.00 0.00 175.26 174.73 3ixa s PHE 70 N -1.37 -0.34 -0.30 5.30 -0.71 -0.66 -4.81 117.98 115.09 3ixa s PHE 70 Ca 0.51 0.04 0.02 0.00 -1.04 0.00 0.00 56.93 56.47 3ixa s PHE 70 Cb -0.29 0.52 0.09 0.00 -1.21 0.00 0.00 43.02 42.13 3ixa s PHE 70 CO 0.37 -0.93 0.01 0.99 -1.34 0.00 0.00 175.22 174.32 3ixa s THR 71 N -3.82 1.85 0.41 -4.49 2.01 -1.26 -0.50 115.64 109.85 3ixa s THR 71 Ca 0.05 -1.83 -0.26 0.00 0.31 0.00 0.00 61.69 59.96 3ixa s THR 71 Cb -0.02 -2.25 -0.09 0.00 0.01 0.00 0.00 72.50 70.15 3ixa s THR 71 CO -0.07 -0.42 1.42 -2.16 -0.69 0.00 0.00 174.62 172.70 3ixa s PRO 72 N 1.16 3.91 0.31 4.92 0.04 -1.26 -4.79 135.00 139.29 3ixa s PRO 72 Ca 0.04 2.41 0.03 0.00 0.04 0.00 0.00 61.00 63.52 3ixa s PRO 72 Cb -0.19 -2.80 -0.05 0.00 0.04 0.00 0.00 34.50 31.50 3ixa s PRO 72 CO -0.10 -0.63 0.10 0.95 0.04 0.00 0.00 177.00 177.35 3ixa s THR 73 N -1.18 0.73 0.24 1.26 -4.23 -1.26 -0.44 115.64 110.76 3ixa s THR 73 Ca 0.57 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 59.09 3ixa s THR 73 Cb -0.43 -2.63 0.01 0.00 1.34 0.00 0.00 72.50 70.78 3ixa s THR 73 CO 0.57 0.00 1.62 -0.08 -0.54 0.00 0.00 174.62 176.20 3ixa h GLU 74 N 2.19 0.47 0.00 3.99 4.81 -1.97 -3.33 114.58 120.75 3ixa h GLU 74 Ca -0.38 -0.23 -0.15 0.00 -0.13 0.00 0.00 59.36 58.47 3ixa h GLU 74 Cb 1.25 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.61 3ixa h GLU 74 CO 0.62 0.80 -1.42 0.36 -0.73 0.00 0.00 179.01 178.64 3ixa n LYS 75 N -4.03 0.62 -2.57 1.92 2.85 -1.26 -4.94 118.16 110.75 3ixa n LYS 75 Ca -0.02 0.19 -0.42 0.00 -1.05 0.00 0.00 58.31 57.01 3ixa n LYS 75 Cb 0.50 -1.79 -0.03 0.00 -0.65 0.00 0.00 35.03 33.06 3ixa n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3ixa s ASP 76 N -5.67 7.22 -0.15 -5.58 1.01 -1.25 -5.03 116.67 107.21 3ixa s ASP 76 Ca -0.03 1.82 -0.08 0.00 0.71 0.00 0.00 52.55 54.96 3ixa s ASP 76 Cb 0.09 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.40 3ixa s ASP 76 CO 0.81 -0.38 0.14 -1.61 0.21 0.00 0.00 175.17 174.34 3ixa s GLU 77 N 1.18 3.75 0.15 8.23 2.02 -1.26 -4.78 118.70 127.99 3ixa s GLU 77 Ca 0.55 -0.16 0.10 0.00 0.02 0.00 0.00 54.97 55.48 3ixa s GLU 77 Cb -0.25 -3.28 -0.04 0.00 0.10 0.00 0.00 34.13 30.66 3ixa s GLU 77 CO 0.27 0.58 -0.19 0.71 0.02 0.00 0.00 175.26 176.65 3ixa s TYR 78 N -0.46 2.46 0.12 1.61 2.02 -1.26 0.29 117.35 122.13 3ixa s TYR 78 Ca 0.12 -0.30 -0.23 0.00 -0.37 0.00 0.00 57.07 56.30 3ixa s TYR 78 Cb -0.12 -1.26 0.06 0.00 -0.40 0.00 0.00 41.96 40.24 3ixa s TYR 78 CO 0.02 0.43 0.56 0.00 -1.57 0.00 0.00 175.55 174.99 3ixa s ALA 79 N -1.38 -1.46 -0.16 3.71 0.00 -0.86 -0.43 121.76 121.17 3ixa s ALA 79 Ca 0.19 0.50 -0.01 0.00 0.00 0.00 0.00 51.96 52.64 3ixa s ALA 79 Cb -0.09 0.69 -0.01 0.00 0.00 0.00 0.00 23.12 23.71 3ixa s ALA 79 CO 0.10 -0.67 -0.11 0.00 0.00 0.00 0.00 175.76 175.08 3ixa s ARG 81 N 0.79 4.04 -0.05 0.00 3.52 0.22 -0.77 118.95 126.70 3ixa s ARG 81 Ca -0.04 -0.29 0.04 0.00 -0.13 0.00 0.00 55.73 55.31 3ixa s ARG 81 Cb -0.15 -3.49 -0.00 0.00 -1.56 0.00 0.00 34.95 29.75 3ixa s ARG 81 CO 0.01 0.08 -0.17 0.08 -0.81 0.00 0.00 175.30 174.49 3ixa s VAL 82 N 0.99 1.46 0.08 7.11 1.01 0.69 -0.70 120.40 131.04 3ixa s VAL 82 Ca 0.07 -0.72 0.05 0.00 0.00 0.00 0.00 61.98 61.38 3ixa s VAL 82 Cb -0.13 -1.26 -0.03 0.00 0.00 0.00 0.00 36.38 34.95 3ixa s VAL 82 CO 0.04 0.42 -0.13 0.21 0.00 0.00 0.00 175.10 175.64 3ixa s ASN 83 N 0.14 1.64 -0.10 3.32 2.47 0.01 -0.26 114.94 122.16 3ixa s ASN 83 Ca -0.07 -0.66 -0.30 0.00 0.42 0.00 0.00 52.86 52.26 3ixa s ASN 83 Cb -0.13 -0.04 0.12 0.00 -1.45 0.00 0.00 41.25 39.75 3ixa s ASN 83 CO 0.03 -0.12 0.95 -2.28 -3.72 0.00 0.00 177.10 171.96 3ixa s HIS 84 N -1.53 -0.38 0.60 0.43 5.65 -1.26 -1.67 115.29 117.13 3ixa s HIS 84 Ca -0.00 0.52 0.29 0.00 0.25 0.00 0.00 55.06 56.11 3ixa s HIS 84 Cb -0.09 0.48 1.63 0.00 -1.18 0.00 0.00 32.58 33.42 3ixa s HIS 84 CO 0.02 -0.42 2.05 -0.24 -0.65 0.00 0.00 174.74 175.50 3ixa h VAL 85 N 2.39 0.41 -0.00 0.89 3.04 -1.95 0.22 116.25 121.25 3ixa h VAL 85 Ca -0.20 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.49 3ixa h VAL 85 Cb 1.19 0.78 0.00 0.00 -2.01 0.00 0.00 31.29 31.25 3ixa h VAL 85 CO 0.31 0.00 -0.09 0.35 -1.01 0.00 0.00 177.57 177.13 3ixa n THR 86 N -3.71 0.00 -4.18 3.17 -2.24 -1.26 -4.73 114.28 101.33 3ixa n THR 86 Ca 0.03 -0.02 -0.34 0.00 -2.27 0.00 0.00 64.05 61.44 3ixa n THR 86 Cb 0.40 -0.26 -0.12 0.00 -2.10 0.00 0.00 70.33 68.25 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 -2.65 3.31 0.43 3.22 1.43 0.06 -4.98 118.68 119.51 3ixa s LEU 87 Ca 0.24 -0.15 0.28 0.00 -1.03 0.00 0.00 54.13 53.48 3ixa s LEU 87 Cb 0.20 -1.83 0.93 0.00 0.03 0.00 0.00 46.19 45.52 3ixa s LEU 87 CO 0.50 0.11 1.80 0.77 0.23 0.00 0.00 176.35 179.77 3ixa h SER 88 N 7.14 0.00 -5.16 2.29 4.64 -1.85 -3.42 113.55 117.19 3ixa h SER 88 Ca -0.34 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.87 3ixa h SER 88 Cb 1.18 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.12 3ixa h SER 88 CO 0.62 0.00 -0.50 0.00 -0.87 0.00 0.00 176.83 176.08 3ixa s GLN 89 N -3.40 0.71 0.41 4.77 -2.07 -1.26 -5.14 119.66 113.67 3ixa s GLN 89 Ca 0.05 -0.98 -0.27 0.00 -1.82 0.00 0.00 55.36 52.34 3ixa s GLN 89 Cb 0.08 0.27 -0.10 0.00 -1.09 0.00 0.00 33.01 32.18 3ixa s GLN 89 CO 0.56 -0.19 1.40 -2.30 -1.32 0.00 0.00 175.29 173.45 3ixa n PRO 90 N 0.21 2.32 -4.31 9.60 -0.02 -1.26 -4.90 135.00 136.63 3ixa n PRO 90 Ca -0.16 0.82 -0.34 0.00 -2.02 0.00 0.00 63.50 61.80 3ixa n PRO 90 Cb 0.61 -2.56 -0.11 0.00 -0.02 0.00 0.00 33.50 31.42 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 -2.22 3.68 -0.17 -0.52 2.20 0.65 -4.90 119.74 118.46 3ixa s LYS 91 Ca 0.58 -0.47 -0.01 0.00 -0.36 0.00 0.00 55.97 55.71 3ixa s LYS 91 Cb -0.48 -2.97 -0.00 0.00 -1.51 0.00 0.00 37.83 32.87 3ixa s LYS 91 CO 0.60 0.29 -0.13 0.42 -0.36 0.00 0.00 175.35 176.17 3ixa s ILE 92 N 0.25 2.79 -0.21 5.43 1.01 -1.26 -0.22 121.20 128.99 3ixa s ILE 92 Ca -0.01 -0.72 -0.03 0.00 0.00 0.00 0.00 60.65 59.89 3ixa s ILE 92 Cb -0.14 -2.20 -0.01 0.00 0.01 0.00 0.00 42.46 40.13 3ixa s ILE 92 CO 0.02 0.50 -0.06 -0.69 0.00 0.00 0.00 174.94 174.71 3ixa s VAL 93 N 0.99 3.28 0.30 2.92 1.01 0.05 -4.98 120.40 123.98 3ixa s VAL 93 Ca -0.02 -0.53 -0.28 0.00 0.00 0.00 0.00 61.98 61.16 3ixa s VAL 93 Cb -0.15 -2.48 -0.09 0.00 0.00 0.00 0.00 36.38 33.66 3ixa s VAL 93 CO -0.02 0.44 1.05 -0.54 0.00 0.00 0.00 175.10 176.02 3ixa s LYS 94 N 1.37 4.57 0.02 2.72 1.02 -1.26 -1.29 119.74 126.89 3ixa s LYS 94 Ca 0.04 1.65 -0.30 0.00 0.02 0.00 0.00 55.97 57.38 3ixa s LYS 94 Cb -0.14 -3.03 -0.07 0.00 -0.52 0.00 0.00 37.83 34.07 3ixa s LYS 94 CO -0.03 0.19 1.54 -0.46 -0.92 0.00 0.00 175.35 175.67 3ixa s TRP 95 N -1.31 2.56 -0.14 3.18 -0.00 0.42 -4.88 118.94 118.77 3ixa s TRP 95 Ca 0.47 0.53 0.01 0.00 -0.00 0.00 0.00 56.10 57.11 3ixa s TRP 95 Cb -0.28 -3.82 0.02 0.00 -0.00 0.00 0.00 33.47 29.39 3ixa s TRP 95 CO 0.35 -3.23 -0.16 0.34 -0.00 0.00 0.00 176.95 174.25 3ixa s ASP 96 N 2.28 2.71 -0.17 5.86 -1.08 -1.26 -4.77 116.67 120.24 3ixa s ASP 96 Ca 0.69 -0.50 -0.25 0.00 -0.52 0.00 0.00 52.55 51.98 3ixa s ASP 96 Cb -0.35 -1.21 -0.22 0.00 -1.46 0.00 0.00 42.92 39.68 3ixa s ASP 96 CO 0.29 -0.03 0.49 0.08 0.52 0.00 0.00 175.17 176.53 3ixa h ARG 97 N 7.85 0.00 -2.64 4.34 0.11 -1.95 -3.39 114.38 118.71 3ixa h ARG 97 Ca -0.37 0.00 -0.62 0.00 0.10 0.00 0.00 59.98 59.08 3ixa h ARG 97 Cb 1.15 0.00 -0.06 0.00 1.11 0.00 0.00 29.97 32.17 3ixa h ARG 97 CO 0.53 0.95 2.48 -0.25 0.10 0.00 0.00 179.97 183.78 3ixa n ASP 98 N -4.54 7.87 0.00 0.08 9.92 -1.26 -4.86 116.55 123.76 3ixa n ASP 98 Ca -0.19 -2.84 0.15 0.00 -0.53 0.00 0.00 54.79 51.38 3ixa n ASP 98 Cb 0.54 -1.44 0.89 0.00 -0.64 0.00 0.00 41.12 40.47 3ixa n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56