#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bwa s ILE 1 N 0.00 5.17 0.25 3.17 -1.09 -1.26 -5.09 121.20 122.35 3bwa s ILE 1 Ca 0.00 0.66 0.11 0.00 -2.23 0.00 0.00 60.65 59.19 3bwa s ILE 1 Cb 0.00 -3.63 -0.05 0.00 -1.58 0.00 0.00 42.46 37.21 3bwa s ILE 1 CO 0.00 0.58 -0.17 -1.10 -1.23 0.00 0.00 174.94 173.03 3bwa s GLN 2 N -0.99 1.79 -0.06 2.79 -0.21 -1.26 -4.88 119.66 116.84 3bwa s GLN 2 Ca 0.21 -1.61 0.02 0.00 0.02 0.00 0.00 55.36 54.00 3bwa s GLN 2 Cb -0.15 -1.89 0.01 0.00 1.00 0.00 0.00 33.01 31.98 3bwa s GLN 2 CO 0.10 0.36 -0.12 1.03 -2.12 0.00 0.00 175.29 174.54 3bwa s ARG 3 N -3.30 1.61 0.29 2.91 0.52 0.17 -4.95 118.95 116.20 3bwa s ARG 3 Ca 0.28 -0.41 -0.18 0.00 -0.52 0.00 0.00 55.73 54.90 3bwa s ARG 3 Cb -0.06 -1.35 -0.09 0.00 0.52 0.00 0.00 34.95 33.97 3bwa s ARG 3 CO 0.15 0.05 0.75 -0.08 0.02 0.00 0.00 175.30 176.19 3bwa s THR 4 N 0.57 4.60 0.31 0.02 -1.32 -1.26 -1.44 115.64 117.12 3bwa s THR 4 Ca -0.13 1.15 -0.29 0.00 -1.21 0.00 0.00 61.69 61.22 3bwa s THR 4 Cb -0.15 -3.72 -0.10 0.00 -1.51 0.00 0.00 72.50 67.02 3bwa s THR 4 CO 0.03 -0.03 1.17 -2.16 -2.21 0.00 0.00 174.62 171.42 3bwa s PRO 5 N -2.57 4.48 0.42 7.08 0.04 -1.26 -4.29 135.00 138.90 3bwa s PRO 5 Ca 0.50 1.92 -0.22 0.00 0.04 0.00 0.00 61.00 63.25 3bwa s PRO 5 Cb -0.13 -3.08 -0.11 0.00 0.04 0.00 0.00 34.50 31.23 3bwa s PRO 5 CO 0.19 0.02 0.95 0.15 0.04 0.00 0.00 177.00 178.35 3bwa s LYS 6 N -1.68 4.25 -0.03 4.56 1.02 0.35 -4.91 119.74 123.30 3bwa s LYS 6 Ca 0.48 1.15 -0.00 0.00 0.02 0.00 0.00 55.97 57.61 3bwa s LYS 6 Cb -0.34 -2.24 0.03 0.00 -0.52 0.00 0.00 37.83 34.76 3bwa s LYS 6 CO 0.44 -0.01 0.02 0.42 -0.92 0.00 0.00 175.35 175.29 3bwa s ILE 7 N -2.11 0.10 -0.02 2.17 1.01 -1.26 -1.86 121.20 119.22 3bwa s ILE 7 Ca 0.61 0.17 0.04 0.00 0.00 0.00 0.00 60.65 61.47 3bwa s ILE 7 Cb -0.10 -0.24 -0.01 0.00 0.01 0.00 0.00 42.46 42.13 3bwa s ILE 7 CO 0.14 0.15 -0.14 -1.10 0.00 0.00 0.00 174.94 173.99 3bwa s GLN 8 N 1.31 1.34 -0.10 2.79 -0.21 -0.57 -5.00 119.66 119.23 3bwa s GLN 8 Ca -0.06 -0.51 0.03 0.00 0.02 0.00 0.00 55.36 54.85 3bwa s GLN 8 Cb -0.13 -1.24 0.00 0.00 1.00 0.00 0.00 33.01 32.65 3bwa s GLN 8 CO -0.03 0.25 -0.21 0.08 -2.12 0.00 0.00 175.29 173.26 3bwa s VAL 9 N -0.11 1.90 0.16 1.09 1.01 -1.26 -0.78 120.40 122.42 3bwa s VAL 9 Ca 0.01 -0.92 -0.25 0.00 0.00 0.00 0.00 61.98 60.82 3bwa s VAL 9 Cb -0.08 -1.67 0.06 0.00 0.00 0.00 0.00 36.38 34.69 3bwa s VAL 9 CO 0.01 0.52 0.94 -0.72 0.00 0.00 0.00 175.10 175.85 3bwa s TYR 10 N 0.53 -0.13 0.17 5.22 -0.85 -0.53 -4.54 117.35 117.21 3bwa s TYR 10 Ca -0.15 -0.18 0.04 0.00 -0.52 0.00 0.00 57.07 56.26 3bwa s TYR 10 Cb -0.17 0.64 -0.04 0.00 0.38 0.00 0.00 41.96 42.78 3bwa s TYR 10 CO 0.05 -0.85 0.20 -1.54 -1.52 0.00 0.00 175.55 171.89 3bwa s SER 11 N -2.94 5.81 0.05 -0.18 1.04 -1.26 -0.25 113.70 115.98 3bwa s SER 11 Ca 0.12 -0.04 -0.22 0.00 0.48 0.00 0.00 55.95 56.29 3bwa s SER 11 Cb -0.02 -1.60 -0.13 0.00 0.10 0.00 0.00 66.02 64.37 3bwa s SER 11 CO 0.02 0.05 1.49 -0.09 0.98 0.00 0.00 173.24 175.69 3bwa h ARG 12 N 2.17 0.22 -6.32 4.02 2.43 -1.47 -3.45 114.38 111.98 3bwa h ARG 12 Ca -0.48 -0.07 -0.60 0.00 -0.81 0.00 0.00 59.98 58.02 3bwa h ARG 12 Cb 1.20 -0.02 -0.11 0.00 -0.42 0.00 0.00 29.97 30.62 3bwa h ARG 12 CO 0.64 0.46 -0.66 -1.01 -1.51 0.00 0.00 179.97 177.89 3bwa s HIS 13 N -5.00 2.79 0.22 2.20 3.76 -1.26 -5.03 115.29 112.98 3bwa s HIS 13 Ca -0.14 -0.16 -0.31 0.00 -0.15 0.00 0.00 55.06 54.29 3bwa s HIS 13 Cb 0.05 -1.33 -0.14 0.00 1.11 0.00 0.00 32.58 32.27 3bwa s HIS 13 CO 0.71 0.54 1.32 -2.30 -0.85 0.00 0.00 174.74 174.15 3bwa n PRO 14 N -0.27 1.77 -2.15 8.40 -0.02 -1.26 -4.86 135.00 136.61 3bwa n PRO 14 Ca -0.09 0.63 -0.42 0.00 -2.02 0.00 0.00 63.50 61.59 3bwa n PRO 14 Cb 0.56 -2.23 -0.03 0.00 -0.02 0.00 0.00 33.50 31.78 3bwa n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3bwa s ALA 15 N -0.16 3.61 -0.14 3.55 0.00 -1.26 -5.01 121.76 122.35 3bwa s ALA 15 Ca 0.69 0.97 -0.01 0.00 0.00 0.00 0.00 51.96 53.61 3bwa s ALA 15 Cb -0.71 -3.62 0.04 0.00 0.00 0.00 0.00 23.12 18.83 3bwa s ALA 15 CO 0.51 -0.96 -0.06 -2.00 0.00 0.00 0.00 175.76 173.25 3bwa s GLU 16 N 2.44 1.44 0.12 0.00 2.12 -1.26 -5.10 118.70 118.45 3bwa s GLU 16 Ca 0.66 -0.40 -0.35 0.00 0.36 0.00 0.00 54.97 55.24 3bwa s GLU 16 Cb -0.34 -1.83 -0.15 0.00 0.26 0.00 0.00 34.13 32.07 3bwa s GLU 16 CO 0.28 -0.37 1.48 0.09 -0.54 0.00 0.00 175.26 176.20 3bwa n ASN 17 N 4.91 2.43 0.00 -1.70 3.02 -1.26 -1.87 115.26 120.79 3bwa n ASN 17 Ca -0.12 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.53 3bwa n ASN 17 Cb 0.49 -1.31 0.00 0.00 -0.61 0.00 0.00 39.78 38.34 3bwa n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bwa n GLY 18 N 3.04 1.05 3.45 7.41 0.00 0.41 -4.99 105.19 115.56 3bwa n GLY 18 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 3bwa n GLY 18 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3bwa s LYS 19 N -0.63 2.81 0.40 1.61 -2.85 -0.78 -4.97 119.74 115.33 3bwa s LYS 19 Ca 0.00 -0.69 -0.26 0.00 -1.00 0.00 0.00 55.97 54.02 3bwa s LYS 19 Cb 0.00 -2.47 -0.10 0.00 -2.06 0.00 0.00 37.83 33.19 3bwa s LYS 19 CO 0.00 0.49 1.29 0.45 0.10 0.00 0.00 175.35 177.67 3bwa n SER 20 N 2.71 2.66 -1.38 0.03 2.88 -1.26 -4.26 113.62 115.01 3bwa n SER 20 Ca -0.18 1.14 -0.03 0.00 -1.33 0.00 0.00 58.87 58.48 3bwa n SER 20 Cb 0.52 -1.50 -0.00 0.00 -0.75 0.00 0.00 64.21 62.48 3bwa n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3bwa n ASN 21 N 0.36 -0.31 -4.13 -3.46 2.85 0.11 -4.98 115.26 105.69 3bwa n ASN 21 Ca 0.06 -1.35 -0.27 0.00 -0.11 0.00 0.00 54.58 52.90 3bwa n ASN 21 Cb 0.39 0.56 -0.16 0.00 1.24 0.00 0.00 39.78 41.81 3bwa n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3bwa s PHE 22 N -5.45 1.84 -0.22 1.20 0.08 -1.26 -1.53 117.98 112.64 3bwa s PHE 22 Ca 0.05 -0.62 -0.14 0.00 0.12 0.00 0.00 56.93 56.35 3bwa s PHE 22 Cb -0.00 -1.26 -0.04 0.00 -0.57 0.00 0.00 43.02 41.15 3bwa s PHE 22 CO 0.04 -0.24 0.30 -1.17 -0.10 0.00 0.00 175.22 174.04 3bwa s LEU 23 N 0.25 4.13 -0.05 -0.37 2.96 0.52 -1.03 118.68 125.08 3bwa s LEU 23 Ca -0.09 0.34 0.04 0.00 -0.22 0.00 0.00 54.13 54.19 3bwa s LEU 23 Cb -0.14 -2.34 -0.02 0.00 0.50 0.00 0.00 46.19 44.18 3bwa s LEU 23 CO 0.04 -0.02 -0.15 0.20 -1.32 0.00 0.00 176.35 175.10 3bwa s ASN 24 N 1.07 3.95 -0.19 3.68 0.01 0.66 -1.52 114.94 122.62 3bwa s ASN 24 Ca 0.14 -0.22 0.01 0.00 -0.71 0.00 0.00 52.86 52.07 3bwa s ASN 24 Cb -0.14 -0.86 0.04 0.00 0.41 0.00 0.00 41.25 40.69 3bwa s ASN 24 CO 0.07 0.33 -0.12 0.00 -1.51 0.00 0.00 177.10 175.87 3bwa s TYR 26 N 1.41 3.12 -0.10 0.00 5.04 0.04 -0.73 117.35 126.14 3bwa s TYR 26 Ca 0.01 -0.44 -0.01 0.00 -2.44 0.00 0.00 57.07 54.19 3bwa s TYR 26 Cb -0.15 -2.28 -0.03 0.00 0.35 0.00 0.00 41.96 39.85 3bwa s TYR 26 CO -0.09 -0.38 -0.06 0.14 -1.34 0.00 0.00 175.55 173.82 3bwa s VAL 27 N 1.62 3.76 0.23 3.14 -7.23 -0.36 -1.51 120.40 120.05 3bwa s VAL 27 Ca 0.06 -0.44 -0.16 0.00 -1.81 0.00 0.00 61.98 59.63 3bwa s VAL 27 Cb -0.16 -2.57 0.01 0.00 0.56 0.00 0.00 36.38 34.22 3bwa s VAL 27 CO 0.05 0.57 0.53 -0.94 -0.31 0.00 0.00 175.10 175.00 3bwa s SER 28 N -0.44 -0.19 -0.24 4.85 1.04 -0.78 -0.86 113.70 117.09 3bwa s SER 28 Ca 0.07 -0.68 0.00 0.00 0.48 0.00 0.00 55.95 55.82 3bwa s SER 28 Cb -0.12 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.60 3bwa s SER 28 CO 0.02 -1.13 0.00 0.61 0.98 0.00 0.00 173.24 173.72 3bwa n GLY 29 N -0.37 0.52 3.88 7.32 0.00 -0.60 -0.50 105.19 115.45 3bwa n GLY 29 Ca -0.06 -0.23 -0.24 0.00 0.00 0.00 0.00 46.02 45.50 3bwa n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3bwa s PHE 30 N -1.85 3.28 -0.28 1.61 -0.12 -1.21 -4.37 117.98 115.05 3bwa s PHE 30 Ca 0.00 -0.02 -0.17 0.00 -0.05 0.00 0.00 56.93 56.70 3bwa s PHE 30 Cb 0.00 -1.53 0.10 0.00 -0.63 0.00 0.00 43.02 40.96 3bwa s PHE 30 CO 0.00 0.50 0.78 -1.58 -0.05 0.00 0.00 175.22 174.86 3bwa s HIS 31 N -1.92 -0.91 0.53 3.49 2.46 -0.52 -0.80 115.29 117.63 3bwa s HIS 31 Ca 0.33 1.84 -0.09 0.00 0.47 0.00 0.00 55.06 57.61 3bwa s HIS 31 Cb -0.09 0.53 0.13 0.00 -0.13 0.00 0.00 32.58 33.02 3bwa s HIS 31 CO 0.26 -0.45 0.59 -0.35 -2.47 0.00 0.00 174.74 172.32 3bwa n PRO 32 N 3.99 -1.33 0.15 2.88 -0.04 -1.26 -0.66 135.00 138.75 3bwa n PRO 32 Ca -0.19 -0.92 0.07 0.00 -0.04 0.00 0.00 63.50 62.42 3bwa n PRO 32 Cb 0.58 -0.72 0.07 0.00 -0.04 0.00 0.00 33.50 33.39 3bwa n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3bwa h SER 33 N -1.34 0.00 -2.83 3.54 4.64 -1.99 -3.45 113.55 112.12 3bwa h SER 33 Ca -0.20 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.59 3bwa h SER 33 Cb 0.59 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.73 3bwa h SER 33 CO 0.14 0.24 0.90 -1.81 -0.87 0.00 0.00 176.83 175.43 3bwa s ASP 34 N -6.14 6.54 -0.09 4.97 1.01 -1.26 -4.97 116.67 116.73 3bwa s ASP 34 Ca 0.04 2.68 -0.26 0.00 0.71 0.00 0.00 52.55 55.72 3bwa s ASP 34 Cb 0.07 -2.60 0.06 0.00 1.01 0.00 0.00 42.92 41.46 3bwa s ASP 34 CO 0.73 -0.85 0.60 -0.51 0.21 0.00 0.00 175.17 175.35 3bwa s ILE 35 N 1.06 0.01 -0.17 0.77 2.07 -1.26 -4.65 121.20 119.03 3bwa s ILE 35 Ca 0.70 -0.08 0.01 0.00 -1.41 0.00 0.00 60.65 59.86 3bwa s ILE 35 Cb -0.45 -0.90 0.01 0.00 0.13 0.00 0.00 42.46 41.25 3bwa s ILE 35 CO 0.32 -0.05 -0.18 -0.70 -1.91 0.00 0.00 174.94 172.43 3bwa s GLU 36 N -0.84 3.10 -0.08 3.50 2.12 -0.21 -4.99 118.70 121.30 3bwa s GLU 36 Ca -0.09 -0.79 0.01 0.00 0.36 0.00 0.00 54.97 54.46 3bwa s GLU 36 Cb -0.02 -2.60 0.02 0.00 0.26 0.00 0.00 34.13 31.79 3bwa s GLU 36 CO 0.07 -0.11 -0.10 0.08 -0.54 0.00 0.00 175.26 174.66 3bwa s VAL 37 N 1.09 1.07 0.02 3.70 1.01 -1.26 -0.69 120.40 125.33 3bwa s VAL 37 Ca -0.00 -0.40 0.08 0.00 0.00 0.00 0.00 61.98 61.66 3bwa s VAL 37 Cb -0.14 -1.02 -0.03 0.00 0.00 0.00 0.00 36.38 35.19 3bwa s VAL 37 CO -0.06 0.35 -0.24 -1.81 0.00 0.00 0.00 175.10 173.34 3bwa s ASP 38 N 1.05 3.30 -0.14 3.32 1.01 -0.04 -4.98 116.67 120.19 3bwa s ASP 38 Ca -0.07 -0.50 -0.08 0.00 0.71 0.00 0.00 52.55 52.61 3bwa s ASP 38 Cb -0.15 -0.40 -0.04 0.00 1.01 0.00 0.00 42.92 43.35 3bwa s ASP 38 CO -0.01 0.28 0.13 -0.76 0.21 0.00 0.00 175.17 175.02 3bwa s LEU 39 N -1.05 4.29 -0.02 1.23 1.43 -1.26 -0.42 118.68 122.87 3bwa s LEU 39 Ca 0.12 0.38 0.06 0.00 -1.03 0.00 0.00 54.13 53.66 3bwa s LEU 39 Cb -0.10 -2.06 -0.02 0.00 0.03 0.00 0.00 46.19 44.03 3bwa s LEU 39 CO 0.02 0.34 -0.20 -0.76 0.23 0.00 0.00 176.35 175.98 3bwa s LEU 40 N -0.64 2.40 -0.19 1.79 1.43 0.10 -0.54 118.68 123.03 3bwa s LEU 40 Ca 0.13 -0.37 0.01 0.00 -1.03 0.00 0.00 54.13 52.87 3bwa s LEU 40 Cb -0.12 -1.44 0.02 0.00 0.03 0.00 0.00 46.19 44.68 3bwa s LEU 40 CO 0.02 0.32 -0.19 -0.75 0.23 0.00 0.00 176.35 175.98 3bwa s LYS 41 N -0.82 2.97 -1.59 1.70 2.20 0.31 -1.92 119.74 122.58 3bwa s LYS 41 Ca 0.11 -0.85 -0.11 0.00 -0.36 0.00 0.00 55.97 54.76 3bwa s LYS 41 Cb -0.10 -2.61 0.10 0.00 -1.51 0.00 0.00 37.83 33.71 3bwa s LYS 41 CO 0.01 -0.23 0.64 0.09 -0.36 0.00 0.00 175.35 175.50 3bwa n ASN 42 N 4.62 -2.18 0.00 1.43 3.02 0.17 -1.31 115.26 121.01 3bwa n ASN 42 Ca -0.21 -1.01 0.00 0.00 -0.03 0.00 0.00 54.58 53.33 3bwa n ASN 42 Cb 0.50 -2.84 0.00 0.00 -0.61 0.00 0.00 39.78 36.83 3bwa n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bwa n GLY 43 N -1.66 2.14 3.76 7.41 0.00 -1.26 -5.02 105.19 110.56 3bwa n GLY 43 Ca -0.07 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.60 3bwa n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bwa s GLU 44 N -0.25 3.12 0.21 1.61 2.02 -0.43 -5.00 118.70 119.98 3bwa s GLU 44 Ca 0.00 -0.36 -0.32 0.00 0.02 0.00 0.00 54.97 54.31 3bwa s GLU 44 Cb 0.00 -2.92 -0.12 0.00 0.10 0.00 0.00 34.13 31.20 3bwa s GLU 44 CO 0.00 0.71 1.70 1.03 0.02 0.00 0.00 175.26 178.71 3bwa s ARG 45 N -1.18 4.14 -0.07 1.61 0.52 -1.26 -0.53 118.95 122.17 3bwa s ARG 45 Ca 0.17 2.58 -0.29 0.00 -0.52 0.00 0.00 55.73 57.66 3bwa s ARG 45 Cb -0.12 -3.08 -0.02 0.00 0.52 0.00 0.00 34.95 32.25 3bwa s ARG 45 CO 0.06 -0.73 0.96 0.42 0.02 0.00 0.00 175.30 176.03 3bwa s ILE 46 N 1.13 4.84 -0.00 1.52 1.01 0.30 -4.86 121.20 125.14 3bwa s ILE 46 Ca 0.74 1.97 -0.22 0.00 0.00 0.00 0.00 60.65 63.14 3bwa s ILE 46 Cb -0.49 -4.28 -0.19 0.00 0.01 0.00 0.00 42.46 37.50 3bwa s ILE 46 CO 0.32 0.08 1.19 -0.33 0.00 0.00 0.00 174.94 176.21 3bwa h GLU 47 N 6.97 0.27 -4.40 2.79 5.08 -1.93 -3.39 114.58 119.98 3bwa h GLU 47 Ca -0.35 -0.21 -0.74 0.00 -1.00 0.00 0.00 59.36 57.06 3bwa h GLU 47 Cb 1.18 0.04 -0.22 0.00 0.50 0.00 0.00 28.75 30.25 3bwa h GLU 47 CO 0.81 0.84 0.24 0.15 -1.00 0.00 0.00 179.01 180.05 3bwa s LYS 48 N -3.70 3.36 -0.08 2.33 1.02 -1.26 -5.00 119.74 116.41 3bwa s LYS 48 Ca -0.15 -1.87 0.04 0.00 0.02 0.00 0.00 55.97 54.01 3bwa s LYS 48 Cb 0.03 -4.47 0.00 0.00 -0.52 0.00 0.00 37.83 32.87 3bwa s LYS 48 CO 0.75 -1.48 -0.20 0.08 -0.92 0.00 0.00 175.35 173.58 3bwa s VAL 49 N 1.67 1.72 0.30 3.17 1.01 -1.26 -4.76 120.40 122.25 3bwa s VAL 49 Ca 0.18 -0.83 0.07 0.00 0.00 0.00 0.00 61.98 61.39 3bwa s VAL 49 Cb -0.15 -1.50 -0.03 0.00 0.00 0.00 0.00 36.38 34.70 3bwa s VAL 49 CO -0.03 0.49 0.30 -1.61 0.00 0.00 0.00 175.10 174.24 3bwa s GLU 50 N 0.37 2.91 0.06 2.72 2.02 -0.73 -4.92 118.70 121.12 3bwa s GLU 50 Ca -0.15 -1.13 -0.04 0.00 0.02 0.00 0.00 54.97 53.67 3bwa s GLU 50 Cb -0.16 -2.59 -0.02 0.00 0.10 0.00 0.00 34.13 31.45 3bwa s GLU 50 CO 0.06 0.22 0.06 -3.38 0.02 0.00 0.00 175.26 172.24 3bwa s HIS 51 N -2.20 0.34 0.89 1.61 -3.43 -1.26 -0.56 115.29 110.68 3bwa s HIS 51 Ca 0.38 -0.80 -0.12 0.00 -0.80 0.00 0.00 55.06 53.72 3bwa s HIS 51 Cb -0.07 -0.24 0.13 0.00 -1.43 0.00 0.00 32.58 30.96 3bwa s HIS 51 CO 0.27 -0.42 1.11 -1.54 -2.00 0.00 0.00 174.74 172.16 3bwa s SER 52 N -2.69 3.59 0.27 7.38 1.04 -0.19 -4.99 113.70 118.10 3bwa s SER 52 Ca 0.03 1.20 -0.29 0.00 0.48 0.00 0.00 55.95 57.37 3bwa s SER 52 Cb 0.05 -1.86 -0.09 0.00 0.10 0.00 0.00 66.02 64.21 3bwa s SER 52 CO -0.09 -2.53 1.01 -1.81 0.98 0.00 0.00 173.24 170.80 3bwa s ASP 53 N -3.76 7.44 0.09 7.02 1.01 -1.26 -4.79 116.67 122.43 3bwa s ASP 53 Ca 0.63 2.08 -0.32 0.00 0.71 0.00 0.00 52.55 55.65 3bwa s ASP 53 Cb -0.16 -2.61 -0.11 0.00 1.01 0.00 0.00 42.92 41.04 3bwa s ASP 53 CO 0.55 -0.00 1.81 -0.11 0.21 0.00 0.00 175.17 177.63 3bwa n LEU 54 N 1.25 3.80 -4.22 1.23 7.94 -1.26 -4.95 117.00 120.80 3bwa n LEU 54 Ca -0.01 1.00 -0.18 0.00 -1.11 0.00 0.00 56.01 55.70 3bwa n LEU 54 Cb 0.46 -1.50 -0.07 0.00 0.53 0.00 0.00 43.42 42.85 3bwa n LEU 54 CO 0.51 0.07 -0.02 -0.55 -1.11 0.00 0.00 177.39 176.29 3bwa s SER 55 N 2.70 1.52 0.14 1.96 0.15 -1.25 -5.07 113.70 113.87 3bwa s SER 55 Ca 0.83 -1.70 -0.12 0.00 0.70 0.00 0.00 55.95 55.66 3bwa s SER 55 Cb -0.55 0.61 0.01 0.00 -1.71 0.00 0.00 66.02 64.38 3bwa s SER 55 CO 0.40 -1.16 0.34 0.72 1.20 0.00 0.00 173.24 174.73 3bwa s PHE 56 N -3.24 0.09 0.68 3.44 -0.12 -1.26 -1.93 117.98 115.64 3bwa s PHE 56 Ca 0.38 -0.46 -0.00 0.00 -0.05 0.00 0.00 56.93 56.80 3bwa s PHE 56 Cb 0.01 0.11 0.11 0.00 -0.63 0.00 0.00 43.02 42.61 3bwa s PHE 56 CO 0.26 -0.71 0.94 -1.12 -0.05 0.00 0.00 175.22 174.55 3bwa s SER 57 N -2.88 4.56 0.56 1.98 0.01 0.16 -4.94 113.70 113.15 3bwa s SER 57 Ca 0.09 -0.29 0.26 0.00 1.31 0.00 0.00 55.95 57.32 3bwa s SER 57 Cb 0.02 -0.20 1.61 0.00 0.21 0.00 0.00 66.02 67.67 3bwa s SER 57 CO -0.06 -1.70 2.18 0.11 0.41 0.00 0.00 173.24 174.18 3bwa h LYS 58 N -0.39 0.00 -0.43 12.44 1.57 -2.03 0.40 116.57 128.13 3bwa h LYS 58 Ca -0.37 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.41 3bwa h LYS 58 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.58 3bwa h LYS 58 CO 0.43 0.04 0.00 -0.40 -0.57 0.00 0.00 179.45 178.95 3bwa n ASP 59 N -3.92 1.94 0.00 0.86 5.68 -1.26 -4.90 116.55 114.95 3bwa n ASP 59 Ca -0.03 -2.09 0.00 0.00 -0.50 0.00 0.00 54.79 52.17 3bwa n ASP 59 Cb 0.13 -0.29 0.00 0.00 -1.14 0.00 0.00 41.12 39.82 3bwa n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3bwa n TRP 60 N 0.36 0.00 -2.62 2.11 7.02 0.13 -5.02 117.44 119.42 3bwa n TRP 60 Ca 0.10 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.23 3bwa n TRP 60 Cb 0.35 -0.23 -0.05 0.00 -2.42 0.00 0.00 31.31 28.96 3bwa n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3bwa s SER 61 N -3.11 6.77 0.46 -0.99 1.04 -1.26 -4.67 113.70 111.94 3bwa s SER 61 Ca 0.00 1.92 -0.07 0.00 0.48 0.00 0.00 55.95 58.29 3bwa s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.51 3bwa s SER 61 CO 0.00 -0.48 0.78 -0.36 0.98 0.00 0.00 173.24 174.16 3bwa s PHE 62 N -1.82 3.54 -0.01 5.02 0.08 0.02 -0.67 117.98 124.15 3bwa s PHE 62 Ca 0.60 0.88 -0.04 0.00 0.12 0.00 0.00 56.93 58.48 3bwa s PHE 62 Cb -0.18 -2.34 -0.00 0.00 -0.57 0.00 0.00 43.02 39.93 3bwa s PHE 62 CO 0.23 -0.24 0.08 1.52 -0.10 0.00 0.00 175.22 176.71 3bwa s TYR 63 N -2.65 0.05 -0.04 0.36 -0.85 -0.81 -1.55 117.35 111.86 3bwa s TYR 63 Ca 0.48 -0.11 -0.08 0.00 -0.52 0.00 0.00 57.07 56.84 3bwa s TYR 63 Cb -0.10 -0.06 0.01 0.00 0.38 0.00 0.00 41.96 42.19 3bwa s TYR 63 CO 0.42 -0.19 0.19 -0.51 -1.52 0.00 0.00 175.55 173.93 3bwa s LEU 64 N -0.98 1.33 -0.20 -3.49 1.43 -0.04 -3.76 118.68 112.97 3bwa s LEU 64 Ca -0.11 0.12 -0.04 0.00 -1.03 0.00 0.00 54.13 53.08 3bwa s LEU 64 Cb -0.06 0.74 -0.01 0.00 0.03 0.00 0.00 46.19 46.89 3bwa s LEU 64 CO 0.00 -0.23 -0.05 -0.22 0.23 0.00 0.00 176.35 176.09 3bwa s LEU 65 N -0.65 2.95 -0.10 1.79 2.96 -1.26 -1.22 118.68 123.13 3bwa s LEU 65 Ca -0.07 -0.34 -0.04 0.00 -0.22 0.00 0.00 54.13 53.45 3bwa s LEU 65 Cb -0.04 -1.74 -0.04 0.00 0.50 0.00 0.00 46.19 44.87 3bwa s LEU 65 CO 0.01 0.02 0.06 -0.31 -1.32 0.00 0.00 176.35 174.81 3bwa s TYR 66 N 1.23 3.33 -0.03 5.38 2.02 0.09 -1.02 117.35 128.35 3bwa s TYR 66 Ca 0.03 0.32 -0.22 0.00 -0.37 0.00 0.00 57.07 56.83 3bwa s TYR 66 Cb -0.14 -1.86 0.04 0.00 -0.40 0.00 0.00 41.96 39.60 3bwa s TYR 66 CO -0.01 0.56 0.46 1.52 -1.57 0.00 0.00 175.55 176.51 3bwa s TYR 67 N -0.89 -0.38 0.05 2.71 -0.85 0.27 -0.31 117.35 117.95 3bwa s TYR 67 Ca 0.14 0.63 -0.10 0.00 -0.52 0.00 0.00 57.07 57.22 3bwa s TYR 67 Cb -0.12 0.23 0.00 0.00 0.38 0.00 0.00 41.96 42.46 3bwa s TYR 67 CO 0.03 -0.48 0.21 0.95 -1.52 0.00 0.00 175.55 174.74 3bwa s THR 68 N -1.25 0.11 0.32 -3.49 -4.23 -0.57 -1.78 115.64 104.75 3bwa s THR 68 Ca -0.12 -0.93 -0.29 0.00 -1.18 0.00 0.00 61.69 59.16 3bwa s THR 68 Cb -0.03 -1.02 -0.10 0.00 1.34 0.00 0.00 72.50 72.69 3bwa s THR 68 CO 0.07 -0.52 1.23 -1.61 -0.54 0.00 0.00 174.62 173.25 3bwa s GLU 69 N -2.89 4.43 0.06 3.99 2.02 -1.26 -0.36 118.70 124.70 3bwa s GLU 69 Ca -0.03 2.05 -0.16 0.00 0.02 0.00 0.00 54.97 56.85 3bwa s GLU 69 Cb 0.00 -3.08 0.03 0.00 0.10 0.00 0.00 34.13 31.18 3bwa s GLU 69 CO -0.06 -0.06 0.37 -0.59 0.02 0.00 0.00 175.26 174.95 3bwa s PHE 70 N -1.17 -0.20 -0.32 1.61 -0.00 -0.58 -4.79 117.98 112.53 3bwa s PHE 70 Ca 0.48 0.06 0.03 0.00 -0.00 0.00 0.00 56.93 57.50 3bwa s PHE 70 Cb -0.36 0.18 0.09 0.00 -0.00 0.00 0.00 43.02 42.93 3bwa s PHE 70 CO 0.48 -0.58 0.02 0.99 -0.00 0.00 0.00 175.22 176.12 3bwa s THR 71 N -2.82 2.38 0.53 -4.49 2.01 -1.26 0.06 115.64 112.04 3bwa s THR 71 Ca -0.03 -2.07 -0.21 0.00 0.31 0.00 0.00 61.69 59.69 3bwa s THR 71 Cb -0.00 -2.63 -0.05 0.00 0.01 0.00 0.00 72.50 69.83 3bwa s THR 71 CO -0.05 -0.42 1.26 -2.16 -0.69 0.00 0.00 174.62 172.56 3bwa s PRO 72 N 1.00 3.31 0.38 4.92 0.04 -1.26 -4.78 135.00 138.60 3bwa s PRO 72 Ca 0.04 1.99 0.06 0.00 0.04 0.00 0.00 61.00 63.12 3bwa s PRO 72 Cb -0.20 -2.23 -0.02 0.00 0.04 0.00 0.00 34.50 32.09 3bwa s PRO 72 CO -0.06 -0.98 0.21 0.95 0.04 0.00 0.00 177.00 177.15 3bwa s THR 73 N -1.45 0.28 0.18 1.26 -4.23 -1.26 -0.44 115.64 109.98 3bwa s THR 73 Ca 0.70 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 59.12 3bwa s THR 73 Cb -0.34 -2.39 0.05 0.00 1.34 0.00 0.00 72.50 71.16 3bwa s THR 73 CO 0.40 0.00 1.62 -0.33 -0.54 0.00 0.00 174.62 175.77 3bwa h GLU 74 N 1.93 1.06 0.00 3.99 5.08 -1.97 -3.37 114.58 121.30 3bwa h GLU 74 Ca -0.30 -0.37 -0.36 0.00 -1.00 0.00 0.00 59.36 57.33 3bwa h GLU 74 Cb 1.26 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 30.36 3bwa h GLU 74 CO 0.46 1.07 -2.37 1.63 -1.00 0.00 0.00 179.01 178.80 3bwa n LYS 75 N -4.16 0.75 -1.89 2.33 5.02 -1.26 -4.96 118.16 113.99 3bwa n LYS 75 Ca 0.02 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.90 3bwa n LYS 75 Cb 0.38 -1.51 -0.02 0.00 -0.02 0.00 0.00 35.03 33.86 3bwa n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3bwa s ASP 76 N -5.51 6.53 -0.17 4.39 1.01 -1.26 -4.99 116.67 116.67 3bwa s ASP 76 Ca -0.12 2.74 -0.05 0.00 0.71 0.00 0.00 52.55 55.84 3bwa s ASP 76 Cb 0.06 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.35 3bwa s ASP 76 CO 0.80 -0.83 0.00 -1.61 0.21 0.00 0.00 175.17 173.74 3bwa s GLU 77 N 0.33 3.78 0.16 8.23 2.02 -1.26 -4.69 118.70 127.26 3bwa s GLU 77 Ca 0.66 -0.46 0.10 0.00 0.02 0.00 0.00 54.97 55.30 3bwa s GLU 77 Cb -0.45 -3.04 -0.04 0.00 0.10 0.00 0.00 34.13 30.70 3bwa s GLU 77 CO 0.39 0.24 -0.21 0.71 0.02 0.00 0.00 175.26 176.41 3bwa s TYR 78 N 0.41 2.42 0.18 1.61 2.02 -1.26 0.45 117.35 123.19 3bwa s TYR 78 Ca -0.01 -0.31 -0.22 0.00 -0.37 0.00 0.00 57.07 56.16 3bwa s TYR 78 Cb -0.14 -1.25 0.06 0.00 -0.40 0.00 0.00 41.96 40.23 3bwa s TYR 78 CO 0.02 0.44 0.61 0.00 -1.57 0.00 0.00 175.55 175.04 3bwa s ALA 79 N -1.40 -1.45 -0.09 3.71 0.00 -0.81 -0.45 121.76 121.28 3bwa s ALA 79 Ca 0.19 0.26 0.03 0.00 0.00 0.00 0.00 51.96 52.44 3bwa s ALA 79 Cb -0.09 0.87 0.01 0.00 0.00 0.00 0.00 23.12 23.91 3bwa s ALA 79 CO 0.10 -0.82 -0.18 0.00 0.00 0.00 0.00 175.76 174.86 3bwa s ARG 81 N 0.56 3.74 -0.07 0.00 3.52 0.43 -1.84 118.95 125.29 3bwa s ARG 81 Ca -0.15 -0.45 0.04 0.00 -0.13 0.00 0.00 55.73 55.03 3bwa s ARG 81 Cb -0.17 -3.21 0.00 0.00 -1.56 0.00 0.00 34.95 30.01 3bwa s ARG 81 CO 0.05 0.02 -0.19 0.08 -0.81 0.00 0.00 175.30 174.45 3bwa s VAL 82 N 1.04 1.63 0.07 7.11 1.01 -0.02 -0.86 120.40 130.38 3bwa s VAL 82 Ca 0.03 -0.79 0.07 0.00 0.00 0.00 0.00 61.98 61.30 3bwa s VAL 82 Cb -0.14 -1.41 -0.03 0.00 0.00 0.00 0.00 36.38 34.79 3bwa s VAL 82 CO 0.03 0.46 -0.20 0.21 0.00 0.00 0.00 175.10 175.60 3bwa s ASN 83 N 0.28 2.44 0.09 3.32 2.47 0.13 -0.64 114.94 123.04 3bwa s ASN 83 Ca -0.12 -0.58 -0.21 0.00 0.42 0.00 0.00 52.86 52.37 3bwa s ASN 83 Cb -0.15 -0.17 0.05 0.00 -1.45 0.00 0.00 41.25 39.53 3bwa s ASN 83 CO 0.05 0.11 0.51 -2.28 -3.72 0.00 0.00 177.10 171.77 3bwa s HIS 84 N -0.95 -0.40 0.31 0.43 5.65 -1.26 -1.04 115.29 118.03 3bwa s HIS 84 Ca 0.07 0.30 0.05 0.00 0.25 0.00 0.00 55.06 55.73 3bwa s HIS 84 Cb -0.09 0.37 0.71 0.00 -1.18 0.00 0.00 32.58 32.38 3bwa s HIS 84 CO 0.03 -0.70 1.82 0.28 -0.65 0.00 0.00 174.74 175.51 3bwa h VAL 85 N 2.51 0.81 0.00 0.89 2.07 -1.96 -0.63 116.25 119.94 3bwa h VAL 85 Ca -0.32 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 66.92 3bwa h VAL 85 Cb 1.24 -0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.93 3bwa h VAL 85 CO 0.42 0.15 0.00 0.35 0.02 0.00 0.00 177.57 178.51 3bwa n THR 86 N -4.66 1.30 -4.28 2.57 -2.24 -1.26 -4.64 114.28 101.07 3bwa n THR 86 Ca 0.21 0.32 -0.34 0.00 -2.27 0.00 0.00 64.05 61.97 3bwa n THR 86 Cb 0.48 -1.17 -0.11 0.00 -2.10 0.00 0.00 70.33 67.44 3bwa n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3bwa s LEU 87 N -2.95 3.49 0.19 3.22 1.43 -0.24 -5.00 118.68 118.83 3bwa s LEU 87 Ca 0.05 -0.00 -0.06 0.00 -1.03 0.00 0.00 54.13 53.09 3bwa s LEU 87 Cb 0.06 -1.84 0.12 0.00 0.03 0.00 0.00 46.19 44.56 3bwa s LEU 87 CO 0.16 0.22 1.57 0.28 0.23 0.00 0.00 176.35 178.81 3bwa h SER 88 N 6.35 0.81 -5.15 2.29 0.02 -1.84 -3.44 113.55 112.59 3bwa h SER 88 Ca -0.37 -0.33 -0.14 0.00 -0.84 0.00 0.00 61.79 60.10 3bwa h SER 88 Cb 1.18 -0.22 -0.15 0.00 0.14 0.00 0.00 62.40 63.35 3bwa h SER 88 CO 0.63 1.06 -0.68 0.00 -1.14 0.00 0.00 176.83 176.70 3bwa s GLN 89 N -4.44 0.66 0.32 3.45 -2.07 -1.26 -5.13 119.66 111.19 3bwa s GLN 89 Ca -0.09 -1.25 -0.29 0.00 -1.82 0.00 0.00 55.36 51.91 3bwa s GLN 89 Cb 0.12 0.15 -0.13 0.00 -1.09 0.00 0.00 33.01 32.06 3bwa s GLN 89 CO 0.85 -0.10 1.29 -2.30 -1.32 0.00 0.00 175.29 173.70 3bwa n PRO 90 N 0.07 2.05 -3.60 9.60 -0.02 -1.26 -4.93 135.00 136.91 3bwa n PRO 90 Ca -0.13 0.72 -0.36 0.00 -2.02 0.00 0.00 63.50 61.71 3bwa n PRO 90 Cb 0.61 -2.30 -0.08 0.00 -0.02 0.00 0.00 33.50 31.71 3bwa n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3bwa s LYS 91 N -1.57 4.22 -0.19 -0.52 2.20 0.19 -4.90 119.74 119.18 3bwa s LYS 91 Ca 0.58 -0.03 -0.04 0.00 -0.36 0.00 0.00 55.97 56.12 3bwa s LYS 91 Cb -0.59 -3.43 -0.02 0.00 -1.51 0.00 0.00 37.83 32.27 3bwa s LYS 91 CO 0.60 0.24 -0.03 0.42 -0.36 0.00 0.00 175.35 176.22 3bwa s ILE 92 N 0.50 3.76 -0.17 5.43 1.01 -1.26 -0.84 121.20 129.63 3bwa s ILE 92 Ca 0.13 -0.38 0.00 0.00 0.00 0.00 0.00 60.65 60.40 3bwa s ILE 92 Cb -0.12 -2.68 0.00 0.00 0.01 0.00 0.00 42.46 39.67 3bwa s ILE 92 CO 0.02 0.45 -0.16 -0.69 0.00 0.00 0.00 174.94 174.56 3bwa s VAL 93 N 0.90 2.53 0.31 2.92 1.01 -0.77 -4.99 120.40 122.31 3bwa s VAL 93 Ca 0.00 -0.80 -0.23 0.00 0.00 0.00 0.00 61.98 60.95 3bwa s VAL 93 Cb -0.14 -2.07 -0.10 0.00 0.00 0.00 0.00 36.38 34.07 3bwa s VAL 93 CO 0.01 0.51 0.87 -0.54 0.00 0.00 0.00 175.10 175.96 3bwa s LYS 94 N 1.04 4.40 -0.04 2.72 1.02 -1.26 -1.07 119.74 126.55 3bwa s LYS 94 Ca -0.01 1.13 -0.30 0.00 0.02 0.00 0.00 55.97 56.81 3bwa s LYS 94 Cb -0.15 -2.70 -0.04 0.00 -0.52 0.00 0.00 37.83 34.43 3bwa s LYS 94 CO -0.04 0.25 1.29 -0.46 -0.92 0.00 0.00 175.35 175.46 3bwa s TRP 95 N -1.71 3.02 -0.19 3.18 -0.00 0.40 -4.87 118.94 118.77 3bwa s TRP 95 Ca 0.50 1.04 0.01 0.00 -0.00 0.00 0.00 56.10 57.65 3bwa s TRP 95 Cb -0.16 -3.52 0.03 0.00 -0.00 0.00 0.00 33.47 29.82 3bwa s TRP 95 CO 0.21 -1.80 -0.14 0.34 -0.00 0.00 0.00 176.95 175.56 3bwa s ASP 96 N 1.70 3.29 0.14 5.86 -1.08 -1.26 -4.75 116.67 120.57 3bwa s ASP 96 Ca 0.59 -0.80 0.14 0.00 -0.52 0.00 0.00 52.55 51.96 3bwa s ASP 96 Cb -0.27 -1.32 0.67 0.00 -1.46 0.00 0.00 42.92 40.54 3bwa s ASP 96 CO 0.23 -0.10 1.44 -2.11 0.52 0.00 0.00 175.17 175.16 3bwa n ARG 97 N 4.66 0.08 -0.15 4.34 1.85 -1.26 -1.05 116.66 125.13 3bwa n ARG 97 Ca -0.17 0.46 0.09 0.00 -1.00 0.00 0.00 57.85 57.23 3bwa n ARG 97 Cb 0.48 -1.70 0.28 0.00 -1.05 0.00 0.00 32.46 30.46 3bwa n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3bwa n ASP 98 N -1.86 2.13 0.00 2.89 8.00 -1.26 -4.88 116.55 121.56 3bwa n ASP 98 Ca 0.01 -1.86 0.00 0.00 0.71 0.00 0.00 54.79 53.65 3bwa n ASP 98 Cb 0.10 -0.19 0.00 0.00 -0.02 0.00 0.00 41.12 41.01 3bwa n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04