#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xbw n MET 1 N 0.00 -1.16 0.00 -0.78 2.00 -1.20 -4.91 117.12 111.06 1xbw n MET 1 Ca 0.00 0.49 0.00 0.00 0.00 0.00 0.00 57.70 58.19 1xbw n MET 1 Cb 0.00 -3.98 0.00 0.00 0.00 0.00 0.00 33.22 29.24 1xbw n MET 1 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 1xbw n LYS 2 N -4.05 2.98 -3.78 0.03 4.76 -0.78 -4.78 118.16 112.53 1xbw n LYS 2 Ca -0.10 -0.20 -0.14 0.00 -2.87 0.00 0.00 58.31 55.00 1xbw n LYS 2 Cb 0.59 -0.67 -0.15 0.00 -1.84 0.00 0.00 35.03 32.96 1xbw n LYS 2 CO 0.00 0.00 0.00 0.12 -1.37 0.00 0.00 177.40 176.15 1xbw s PHE 3 N -0.48 -0.08 -0.01 2.13 5.36 -0.80 -1.16 117.98 122.94 1xbw s PHE 3 Ca 0.00 0.29 0.07 0.00 -0.96 0.00 0.00 56.93 56.32 1xbw s PHE 3 Cb 0.00 -0.11 -0.02 0.00 -0.34 0.00 0.00 43.02 42.56 1xbw s PHE 3 CO 0.00 -0.11 -0.22 1.41 -1.46 0.00 0.00 175.22 174.84 1xbw s MET 4 N 0.84 1.79 0.01 10.12 -2.45 -0.51 0.41 119.30 129.51 1xbw s MET 4 Ca -0.07 -0.81 0.08 0.00 -1.25 0.00 0.00 55.69 53.65 1xbw s MET 4 Cb -0.09 -1.74 -0.02 0.00 1.25 0.00 0.00 34.83 34.22 1xbw s MET 4 CO -0.03 0.48 -0.25 0.00 1.05 0.00 0.00 175.02 176.26 1xbw s ALA 5 N -0.54 2.14 -0.06 4.11 0.00 0.41 -1.03 121.76 126.79 1xbw s ALA 5 Ca 0.09 -1.15 0.01 0.00 0.00 0.00 0.00 51.96 50.90 1xbw s ALA 5 Cb -0.09 -0.50 0.02 0.00 0.00 0.00 0.00 23.12 22.56 1xbw s ALA 5 CO -0.01 0.51 -0.05 -2.00 0.00 0.00 0.00 175.76 174.22 1xbw s GLU 6 N -0.87 1.01 -0.45 0.00 2.12 -0.24 -0.01 118.70 120.27 1xbw s GLU 6 Ca 0.10 -0.13 -0.08 0.00 0.36 0.00 0.00 54.97 55.22 1xbw s GLU 6 Cb -0.10 -1.04 0.11 0.00 0.26 0.00 0.00 34.13 33.35 1xbw s GLU 6 CO 0.00 -0.13 0.30 1.21 -0.54 0.00 0.00 175.26 176.11 1xbw s ASN 7 N 1.16 5.62 -0.54 -1.70 2.47 -0.16 -1.39 114.94 120.40 1xbw s ASN 7 Ca -0.07 -1.81 -0.22 0.00 0.42 0.00 0.00 52.86 51.18 1xbw s ASN 7 Cb -0.14 -1.98 0.05 0.00 -1.45 0.00 0.00 41.25 37.73 1xbw s ASN 7 CO -0.01 -0.63 0.84 -0.60 -3.72 0.00 0.00 177.10 172.98 1xbw s ARG 8 N 1.35 3.25 -0.22 0.43 3.52 -0.06 -2.00 118.95 125.22 1xbw s ARG 8 Ca 0.05 -0.51 -0.13 0.00 -0.13 0.00 0.00 55.73 55.02 1xbw s ARG 8 Cb -0.25 -4.08 -0.05 0.00 -1.56 0.00 0.00 34.95 29.02 1xbw s ARG 8 CO -0.00 -1.42 0.25 -0.51 -0.81 0.00 0.00 175.30 172.81 1xbw s LEU 9 N 3.51 4.14 -0.26 -0.88 1.43 -0.15 -2.04 118.68 124.44 1xbw s LEU 9 Ca 0.25 0.29 -0.12 0.00 -1.03 0.00 0.00 54.13 53.51 1xbw s LEU 9 Cb -0.15 -2.27 -0.05 0.00 0.03 0.00 0.00 46.19 43.76 1xbw s LEU 9 CO 0.16 0.02 0.25 -0.89 0.23 0.00 0.00 176.35 176.13 1xbw s THR 10 N 1.06 5.28 0.33 5.49 2.01 -0.17 -1.58 115.64 128.06 1xbw s THR 10 Ca 0.12 0.33 0.10 0.00 0.31 0.00 0.00 61.69 62.55 1xbw s THR 10 Cb -0.14 -3.58 -0.06 0.00 0.01 0.00 0.00 72.50 68.73 1xbw s THR 10 CO 0.05 0.25 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.37 1xbw s LEU 11 N 1.59 2.73 0.29 4.42 1.43 -0.13 -0.13 118.68 128.89 1xbw s LEU 11 Ca 0.10 -1.12 -0.29 0.00 -1.03 0.00 0.00 54.13 51.79 1xbw s LEU 11 Cb -0.15 -1.08 -0.10 0.00 0.03 0.00 0.00 46.19 44.89 1xbw s LEU 11 CO 0.09 -0.14 1.40 -0.89 0.23 0.00 0.00 176.35 177.03 1xbw s THR 12 N -2.57 2.61 0.24 5.49 2.01 -0.31 -1.41 115.64 121.70 1xbw s THR 12 Ca 0.32 0.56 -0.31 0.00 0.31 0.00 0.00 61.69 62.57 1xbw s THR 12 Cb 0.00 -3.35 -0.13 0.00 0.01 0.00 0.00 72.50 69.03 1xbw s THR 12 CO 0.16 0.11 1.49 1.17 -0.69 0.00 0.00 174.62 176.86 1xbw n LYS 13 N 1.57 2.24 -0.32 4.92 3.00 -1.26 -2.34 118.16 125.97 1xbw n LYS 13 Ca 0.04 0.80 0.00 0.00 -0.00 0.00 0.00 58.31 59.15 1xbw n LYS 13 Cb 0.41 -2.51 0.00 0.00 0.00 0.00 0.00 35.03 32.93 1xbw n LYS 13 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1xbw n GLY 14 N 2.37 0.66 0.65 3.14 0.00 -1.26 -4.93 105.19 105.82 1xbw n GLY 14 Ca 0.12 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.23 1xbw n GLY 14 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1xbw n THR 15 N -2.01 0.00 -0.13 2.61 -2.24 -0.99 -4.51 114.28 107.02 1xbw n THR 15 Ca 0.00 -0.42 -0.05 0.00 -2.27 0.00 0.00 64.05 61.31 1xbw n THR 15 Cb 0.00 1.34 0.04 0.00 -2.10 0.00 0.00 70.33 69.61 1xbw n THR 15 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1xbw h ALA 16 N 3.67 0.49 -0.62 6.98 0.00 -1.92 -2.47 119.26 125.39 1xbw h ALA 16 Ca 0.00 0.06 0.12 0.00 0.00 0.00 0.00 54.91 55.09 1xbw h ALA 16 Cb 0.76 0.05 -0.12 0.00 0.00 0.00 0.00 17.79 18.48 1xbw h ALA 16 CO 0.00 -0.26 -0.25 -0.22 0.00 0.00 0.00 179.25 178.52 1xbw h LYS 17 N 0.29 -0.09 -0.29 0.00 3.64 -1.99 0.14 116.57 118.27 1xbw h LYS 17 Ca 0.20 0.01 -0.15 0.00 -1.27 0.00 0.00 60.65 59.44 1xbw h LYS 17 Cb 0.20 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.04 1xbw h LYS 17 CO -0.22 -0.06 -0.41 -0.44 -2.27 0.00 0.00 179.45 176.06 1xbw h ASP 18 N -0.09 0.76 -0.47 4.20 3.32 -1.81 -2.34 116.42 120.00 1xbw h ASP 18 Ca 0.28 -0.35 -0.07 0.00 0.02 0.00 0.00 57.03 56.91 1xbw h ASP 18 Cb 0.52 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.84 1xbw h ASP 18 CO -0.68 1.07 0.02 0.40 -1.72 0.00 0.00 179.24 178.33 1xbw h ILE 19 N 0.58 1.26 -0.87 0.35 5.03 -0.92 -2.91 117.51 120.03 1xbw h ILE 19 Ca 0.05 -1.02 -0.02 0.00 -0.12 0.00 0.00 64.86 63.75 1xbw h ILE 19 Cb 0.95 1.00 -0.04 0.00 -3.03 0.00 0.00 36.82 35.70 1xbw h ILE 19 CO 0.09 0.35 0.48 0.40 -0.68 0.00 0.00 178.15 178.80 1xbw h ILE 20 N 0.67 1.25 0.00 -0.67 2.04 -0.66 -1.92 117.51 118.21 1xbw h ILE 20 Ca 0.14 -0.61 -0.01 0.00 1.00 0.00 0.00 64.86 65.37 1xbw h ILE 20 Cb 0.47 0.07 -0.00 0.00 -0.74 0.00 0.00 36.82 36.62 1xbw h ILE 20 CO 0.02 0.28 -0.06 -0.33 0.00 0.00 0.00 178.15 178.06 1xbw h GLU 21 N 1.21 0.00 -0.23 2.37 4.39 -1.28 -2.13 114.58 118.91 1xbw h GLU 21 Ca 0.31 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 60.01 1xbw h GLU 21 Cb 0.02 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.65 1xbw h GLU 21 CO -0.05 0.06 0.13 0.00 -1.16 0.00 0.00 179.01 177.99 1xbw h ARG 22 N 0.00 0.30 0.00 2.33 3.08 -1.15 -2.58 114.38 116.35 1xbw h ARG 22 Ca -0.00 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.03 1xbw h ARG 22 Cb 0.12 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.10 1xbw h ARG 22 CO 0.01 0.22 0.00 1.19 -1.07 0.00 0.00 179.97 180.31 1xbw n PHE 23 N -4.49 0.00 1.44 3.04 3.01 -0.80 -2.72 117.46 116.94 1xbw n PHE 23 Ca 0.00 0.00 0.12 0.00 1.01 0.00 0.00 57.45 58.59 1xbw n PHE 23 Cb 0.09 0.00 0.48 0.00 -0.01 0.00 0.00 39.48 40.04 1xbw n PHE 23 CO 0.00 0.00 0.00 0.66 1.01 0.00 0.00 176.76 178.43 1xbw n TYR 24 N -0.88 0.10 -3.76 1.38 4.01 -0.97 -4.56 117.16 112.48 1xbw n TYR 24 Ca 0.15 -0.05 -0.37 0.00 -0.16 0.00 0.00 57.90 57.47 1xbw n TYR 24 Cb 0.07 0.00 -0.12 0.00 -0.31 0.00 0.00 39.34 38.98 1xbw n TYR 24 CO 0.00 0.00 0.00 0.99 -0.46 0.00 0.00 176.86 177.39 1xbw s THR 25 N -1.90 3.58 0.43 -0.72 2.01 -1.10 -5.09 115.64 112.84 1xbw s THR 25 Ca 0.35 -1.44 -0.16 0.00 0.31 0.00 0.00 61.69 60.75 1xbw s THR 25 Cb 0.19 -3.15 -0.09 0.00 0.01 0.00 0.00 72.50 69.46 1xbw s THR 25 CO 0.29 -0.33 0.89 0.00 -0.69 0.00 0.00 174.62 174.78 1xbw s ARG 26 N 1.32 4.01 -0.03 4.92 1.70 -1.26 -4.99 118.95 124.61 1xbw s ARG 26 Ca 0.00 0.86 0.05 0.00 -0.47 0.00 0.00 55.73 56.17 1xbw s ARG 26 Cb -0.21 -2.25 0.07 0.00 -0.57 0.00 0.00 34.95 31.99 1xbw s ARG 26 CO 0.00 -0.07 0.94 0.72 -1.08 0.00 0.00 175.30 175.81 1xbw n HIS 27 N -1.01 0.00 0.00 5.89 8.25 -1.26 -5.00 115.22 122.09 1xbw n HIS 27 Ca 0.05 -0.48 0.00 0.00 -0.26 0.00 0.00 57.72 57.03 1xbw n HIS 27 Cb 0.54 -0.07 0.00 0.00 1.12 0.00 0.00 29.99 31.58 1xbw n HIS 27 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1xbw n GLY 28 N -0.59 0.83 0.32 -1.41 0.00 -1.26 -4.70 105.19 98.37 1xbw n GLY 28 Ca 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.05 1xbw n GLY 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1xbw h ILE 29 N 0.00 1.20 -0.30 -0.61 2.10 -1.95 -1.94 117.51 116.01 1xbw h ILE 29 Ca 0.00 -0.58 0.09 0.00 1.08 0.00 0.00 64.86 65.45 1xbw h ILE 29 Cb 0.00 0.47 -0.01 0.00 -1.09 0.00 0.00 36.82 36.18 1xbw h ILE 29 CO 0.00 0.24 0.34 -0.33 -1.08 0.00 0.00 178.15 177.32 1xbw h GLU 30 N 0.83 0.00 0.00 2.19 3.07 -1.96 -1.60 114.58 117.10 1xbw h GLU 30 Ca 0.20 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 59.06 1xbw h GLU 30 Cb 0.11 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 28.02 1xbw h GLU 30 CO -0.02 0.00 -0.02 1.79 -1.40 0.00 0.00 179.01 179.35 1xbw h THR 31 N 0.00 0.04 -3.33 1.13 1.35 -1.75 -3.46 112.91 106.89 1xbw h THR 31 Ca 0.14 -0.97 -0.52 0.00 -0.55 0.00 0.00 66.41 64.51 1xbw h THR 31 Cb 0.82 1.93 0.04 0.00 -1.73 0.00 0.00 68.15 69.21 1xbw h THR 31 CO -0.00 0.02 0.72 -0.76 -0.25 0.00 0.00 175.52 175.25 1xbw s LEU 32 N -6.22 4.40 0.13 3.87 1.02 -0.60 -4.95 118.68 116.32 1xbw s LEU 32 Ca 0.06 2.53 -0.17 0.00 0.02 0.00 0.00 54.13 56.57 1xbw s LEU 32 Cb 0.06 -3.61 -0.02 0.00 0.02 0.00 0.00 46.19 42.64 1xbw s LEU 32 CO 0.65 -0.63 1.70 -0.33 0.02 0.00 0.00 176.35 177.76 1xbw h GLU 33 N 5.39 0.52 0.00 1.70 5.08 -1.89 -2.85 114.58 122.53 1xbw h GLU 33 Ca -0.45 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 57.83 1xbw h GLU 33 Cb 1.21 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.37 1xbw h GLU 33 CO 0.79 0.47 0.00 0.41 -1.00 0.00 0.00 179.01 179.68 1xbw n GLY 34 N -0.87 -1.15 3.70 -3.84 0.00 -1.26 -4.76 105.19 97.01 1xbw n GLY 34 Ca -0.01 -0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.56 1xbw n GLY 34 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1xbw s PHE 35 N -3.06 3.56 -1.29 1.61 5.36 -1.08 0.16 117.98 123.24 1xbw s PHE 35 Ca 0.08 1.61 0.12 0.00 -0.96 0.00 0.00 56.93 57.78 1xbw s PHE 35 Cb 0.11 -3.18 0.03 0.00 -0.34 0.00 0.00 43.02 39.64 1xbw s PHE 35 CO 0.34 -0.23 0.78 -0.25 -1.46 0.00 0.00 175.22 174.40 1xbw n ASP 36 N 4.46 1.61 0.00 6.13 8.00 0.67 -4.92 116.55 132.50 1xbw n ASP 36 Ca 0.08 -1.31 0.00 0.00 0.71 0.00 0.00 54.79 54.27 1xbw n ASP 36 Cb 0.50 0.30 0.00 0.00 -0.02 0.00 0.00 41.12 41.90 1xbw n ASP 36 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xbw n GLY 37 N 0.89 2.15 3.37 0.44 0.00 -1.20 -4.89 105.19 105.94 1xbw n GLY 37 Ca 0.06 -1.91 -0.10 0.00 0.00 0.00 0.00 46.02 44.07 1xbw n GLY 37 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1xbw s MET 38 N -1.55 1.15 0.01 1.61 0.23 -1.26 -0.64 119.30 118.85 1xbw s MET 38 Ca 0.00 -0.83 0.03 0.00 -1.03 0.00 0.00 55.69 53.86 1xbw s MET 38 Cb 0.00 0.46 -0.01 0.00 -1.53 0.00 0.00 34.83 33.75 1xbw s MET 38 CO 0.00 -0.45 -0.08 -0.06 -2.03 0.00 0.00 175.02 172.39 1xbw s PHE 39 N -3.85 0.72 -0.18 3.16 0.08 -0.12 -4.99 117.98 112.80 1xbw s PHE 39 Ca 0.07 -0.23 0.01 0.00 0.12 0.00 0.00 56.93 56.90 1xbw s PHE 39 Cb 0.01 -0.45 0.03 0.00 -0.57 0.00 0.00 43.02 42.04 1xbw s PHE 39 CO -0.08 -0.02 -0.15 0.08 -0.10 0.00 0.00 175.22 174.95 1xbw s VAL 40 N -0.50 1.85 0.28 -0.44 1.01 -1.26 -0.40 120.40 120.95 1xbw s VAL 40 Ca 0.00 -0.95 0.11 0.00 0.00 0.00 0.00 61.98 61.14 1xbw s VAL 40 Cb -0.05 -1.77 -0.05 0.00 0.00 0.00 0.00 36.38 34.51 1xbw s VAL 40 CO 0.00 0.37 -0.14 0.42 0.00 0.00 0.00 175.10 175.75 1xbw s THR 41 N 1.34 2.68 -0.11 3.92 -4.23 0.12 -4.94 115.64 114.43 1xbw s THR 41 Ca 0.02 -2.26 0.01 0.00 -1.18 0.00 0.00 61.69 58.27 1xbw s THR 41 Cb -0.14 -2.47 0.02 0.00 1.34 0.00 0.00 72.50 71.24 1xbw s THR 41 CO -0.10 -0.37 -0.11 -1.58 -0.54 0.00 0.00 174.62 171.91 1xbw s GLN 42 N -3.56 1.87 0.22 3.99 0.74 -1.26 -1.27 119.66 120.39 1xbw s GLN 42 Ca 0.31 -0.41 -0.30 0.00 0.05 0.00 0.00 55.36 55.01 1xbw s GLN 42 Cb -0.05 -1.74 -0.09 0.00 1.10 0.00 0.00 33.01 32.24 1xbw s GLN 42 CO 0.16 -0.17 1.33 0.99 -0.55 0.00 0.00 175.29 177.05 1xbw s THR 43 N 1.33 3.06 0.27 -0.34 2.01 -0.71 -5.00 115.64 116.27 1xbw s THR 43 Ca -0.01 0.90 -0.11 0.00 0.31 0.00 0.00 61.69 62.78 1xbw s THR 43 Cb -0.14 -3.57 -0.08 0.00 0.01 0.00 0.00 72.50 68.72 1xbw s THR 43 CO -0.05 0.15 0.63 -0.76 -0.69 0.00 0.00 174.62 173.89 1xbw s LEU 44 N -0.36 4.11 -1.01 4.42 1.43 -1.26 -4.36 118.68 121.65 1xbw s LEU 44 Ca 0.56 1.05 -0.04 0.00 -1.03 0.00 0.00 54.13 54.67 1xbw s LEU 44 Cb -0.38 -3.83 0.00 0.00 0.03 0.00 0.00 46.19 42.02 1xbw s LEU 44 CO 0.41 -0.14 0.48 -0.62 0.23 0.00 0.00 176.35 176.70 1xbw n GLU 45 N -0.31 -3.66 -3.89 1.70 1.02 -1.26 -5.02 120.64 109.21 1xbw n GLU 45 Ca 0.02 0.60 -0.35 0.00 -0.02 0.00 0.00 57.16 57.40 1xbw n GLU 45 Cb 0.53 -4.82 -0.08 0.00 -0.02 0.00 0.00 31.44 27.04 1xbw n GLU 45 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 1xbw s GLN 46 N -5.41 3.87 -0.17 3.49 -1.52 -1.26 -5.01 119.66 113.65 1xbw s GLN 46 Ca 0.24 -0.25 -0.06 0.00 -1.95 0.00 0.00 55.36 53.34 1xbw s GLN 46 Cb -0.10 -3.26 -0.08 0.00 -0.22 0.00 0.00 33.01 29.34 1xbw s GLN 46 CO 0.29 0.43 -0.20 0.39 -0.25 0.00 0.00 175.29 175.96 1xbw n GLU 47 N 3.08 0.37 0.13 2.91 -0.58 -1.26 -4.74 120.64 120.55 1xbw n GLU 47 Ca -0.17 0.14 -0.01 0.00 -0.42 0.00 0.00 57.16 56.70 1xbw n GLU 47 Cb 0.53 -1.16 0.10 0.00 -0.57 0.00 0.00 31.44 30.34 1xbw n GLU 47 CO 0.00 0.00 0.00 -0.44 -0.48 0.00 0.00 177.13 176.21 1xbw h ASP 48 N -0.43 0.00 -5.21 1.62 3.32 -1.99 -3.47 116.42 110.26 1xbw h ASP 48 Ca -0.41 0.00 -0.08 0.00 0.02 0.00 0.00 57.03 56.56 1xbw h ASP 48 Cb 1.43 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 40.85 1xbw h ASP 48 CO -0.20 0.65 -0.26 -0.36 -1.72 0.00 0.00 179.24 177.35 1xbw s PHE 49 N -3.24 0.25 0.20 4.55 0.08 -1.26 -4.34 117.98 114.22 1xbw s PHE 49 Ca 0.01 -0.61 0.06 0.00 0.12 0.00 0.00 56.93 56.50 1xbw s PHE 49 Cb 0.11 0.03 -0.04 0.00 -0.57 0.00 0.00 43.02 42.55 1xbw s PHE 49 CO 0.76 -0.72 0.17 -0.51 -0.10 0.00 0.00 175.22 174.81 1xbw s ASP 50 N -2.93 5.57 -0.06 1.36 1.01 -0.50 -4.75 116.67 116.36 1xbw s ASP 50 Ca 0.13 -0.17 -0.01 0.00 0.71 0.00 0.00 52.55 53.22 1xbw s ASP 50 Cb 0.03 -1.45 0.03 0.00 1.01 0.00 0.00 42.92 42.53 1xbw s ASP 50 CO -0.03 0.02 0.01 -0.70 0.21 0.00 0.00 175.17 174.68 1xbw s GLU 51 N -3.43 0.48 -0.10 8.23 2.12 -1.26 -0.96 118.70 123.77 1xbw s GLU 51 Ca 0.32 0.15 0.04 0.00 0.36 0.00 0.00 54.97 55.83 1xbw s GLU 51 Cb -0.09 -0.86 -0.00 0.00 0.26 0.00 0.00 34.13 33.44 1xbw s GLU 51 CO 0.24 -0.29 -0.23 0.08 -0.54 0.00 0.00 175.26 174.52 1xbw s VAL 52 N 1.91 2.15 -0.09 3.70 1.01 -0.61 -1.73 120.40 126.73 1xbw s VAL 52 Ca 0.04 -0.99 0.02 0.00 0.00 0.00 0.00 61.98 61.05 1xbw s VAL 52 Cb -0.12 -1.83 -0.01 0.00 0.00 0.00 0.00 36.38 34.42 1xbw s VAL 52 CO -0.04 0.56 -0.17 -0.54 0.00 0.00 0.00 175.10 174.90 1xbw s LYS 53 N 0.36 2.99 -0.42 2.72 1.02 -0.40 -0.97 119.74 125.04 1xbw s LYS 53 Ca -0.18 -0.76 -0.09 0.00 0.02 0.00 0.00 55.97 54.97 1xbw s LYS 53 Cb -0.18 -2.44 0.09 0.00 -0.52 0.00 0.00 37.83 34.78 1xbw s LYS 53 CO 0.08 0.33 0.27 0.42 -0.92 0.00 0.00 175.35 175.52 1xbw s ILE 54 N 0.02 4.14 -0.23 2.17 1.09 -0.84 -0.70 121.20 126.86 1xbw s ILE 54 Ca -0.06 -1.51 -0.10 0.00 -1.10 0.00 0.00 60.65 57.88 1xbw s ILE 54 Cb -0.15 -3.58 -0.05 0.00 -1.06 0.00 0.00 42.46 37.62 1xbw s ILE 54 CO 0.05 -0.56 0.15 -0.76 -0.10 0.00 0.00 174.94 173.72 1xbw s LEU 55 N 1.39 4.15 -0.10 2.97 1.43 0.46 -0.99 118.68 127.99 1xbw s LEU 55 Ca 0.04 0.16 0.04 0.00 -1.03 0.00 0.00 54.13 53.33 1xbw s LEU 55 Cb -0.23 -2.10 -0.01 0.00 0.03 0.00 0.00 46.19 43.87 1xbw s LEU 55 CO 0.01 0.10 -0.22 0.42 0.23 0.00 0.00 176.35 176.90 1xbw s THR 56 N 0.81 2.28 -0.21 5.49 -4.23 0.99 -0.94 115.64 119.83 1xbw s THR 56 Ca 0.08 -0.95 -0.10 0.00 -1.18 0.00 0.00 61.69 59.54 1xbw s THR 56 Cb -0.13 -1.88 -0.05 0.00 1.34 0.00 0.00 72.50 71.78 1xbw s THR 56 CO 0.02 0.56 0.13 -0.69 -0.54 0.00 0.00 174.62 174.10 1xbw s VAL 57 N 0.21 5.29 0.19 2.29 1.01 0.19 -0.44 120.40 129.14 1xbw s VAL 57 Ca -0.14 0.15 0.08 0.00 0.00 0.00 0.00 61.98 62.07 1xbw s VAL 57 Cb -0.17 -3.43 -0.05 0.00 0.00 0.00 0.00 36.38 32.74 1xbw s VAL 57 CO 0.07 0.41 -0.15 0.26 0.00 0.00 0.00 175.10 175.69 1xbw s TRP 58 N 0.62 1.74 0.35 5.22 0.52 0.17 -0.24 118.94 127.31 1xbw s TRP 58 Ca 0.07 -0.54 0.05 0.00 0.02 0.00 0.00 56.10 55.70 1xbw s TRP 58 Cb -0.12 -0.82 0.64 0.00 -1.15 0.00 0.00 33.47 32.02 1xbw s TRP 58 CO 0.01 0.35 1.89 -0.22 0.02 0.00 0.00 176.95 179.00 1xbw h LYS 59 N 2.76 0.48 -2.25 4.98 3.64 -0.56 -1.89 116.57 123.72 1xbw h LYS 59 Ca -0.39 -0.10 0.15 0.00 -1.27 0.00 0.00 60.65 59.04 1xbw h LYS 59 Cb 1.22 -0.07 -0.12 0.00 -0.41 0.00 0.00 32.23 32.85 1xbw h LYS 59 CO 0.59 0.52 0.51 -1.54 -2.27 0.00 0.00 179.45 177.26 1xbw s SER 60 N -6.76 -0.26 0.38 4.20 1.04 -1.26 -4.05 113.70 106.99 1xbw s SER 60 Ca -0.07 -0.19 0.10 0.00 0.48 0.00 0.00 55.95 56.27 1xbw s SER 60 Cb 0.15 0.42 0.86 0.00 0.10 0.00 0.00 66.02 67.55 1xbw s SER 60 CO 0.76 -0.72 1.92 0.50 0.98 0.00 0.00 173.24 176.68 1xbw h LYS 61 N 2.00 0.61 -0.50 4.02 3.64 -1.90 -1.76 116.57 122.69 1xbw h LYS 61 Ca -0.23 -0.04 -0.04 0.00 -1.27 0.00 0.00 60.65 59.08 1xbw h LYS 61 Cb 1.23 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 32.89 1xbw h LYS 61 CO 0.28 0.41 0.17 0.37 -2.27 0.00 0.00 179.45 178.41 1xbw h GLN 62 N 0.63 0.77 -0.82 1.90 4.15 -1.99 -1.52 115.11 118.23 1xbw h GLN 62 Ca 0.37 -0.16 0.14 0.00 0.77 0.00 0.00 58.65 59.77 1xbw h GLN 62 Cb 0.56 -0.12 -0.09 0.00 0.21 0.00 0.00 27.48 28.05 1xbw h GLN 62 CO -0.14 0.71 0.42 0.00 -1.93 0.00 0.00 178.83 177.89 1xbw h ALA 63 N 1.02 1.22 0.00 3.38 0.00 -1.69 0.11 119.26 123.30 1xbw h ALA 63 Ca 0.16 0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.15 1xbw h ALA 63 Cb 0.25 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1xbw h ALA 63 CO -0.01 -0.08 -0.00 0.35 0.00 0.00 0.00 179.25 179.51 1xbw h PHE 64 N 0.62 -0.00 -0.69 0.00 3.57 -1.36 -2.61 116.94 116.47 1xbw h PHE 64 Ca 0.44 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.94 1xbw h PHE 64 Cb 0.59 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.30 1xbw h PHE 64 CO -0.10 0.42 0.43 1.79 -2.23 0.00 0.00 178.31 178.63 1xbw h THR 65 N -0.43 1.19 -0.49 4.41 1.35 -0.78 -1.26 112.91 116.89 1xbw h THR 65 Ca -0.00 -0.39 0.01 0.00 -0.55 0.00 0.00 66.41 65.49 1xbw h THR 65 Cb 0.43 0.20 -0.03 0.00 -1.73 0.00 0.00 68.15 67.02 1xbw h THR 65 CO 0.00 0.19 0.31 0.44 -0.25 0.00 0.00 175.52 176.21 1xbw h ASP 66 N 0.94 0.52 -0.92 5.36 3.32 -0.78 -1.99 116.42 122.86 1xbw h ASP 66 Ca 0.25 -0.00 0.06 0.00 0.02 0.00 0.00 57.03 57.35 1xbw h ASP 66 Cb -0.06 -0.12 -0.06 0.00 0.22 0.00 0.00 39.33 39.31 1xbw h ASP 66 CO -0.05 0.37 0.60 -0.25 -1.72 0.00 0.00 179.24 178.19 1xbw h TRP 67 N 0.62 1.08 -0.75 4.55 7.01 -0.87 -2.36 115.95 125.24 1xbw h TRP 67 Ca 0.19 0.03 0.12 0.00 2.11 0.00 0.00 58.89 61.34 1xbw h TRP 67 Cb -0.02 -0.36 -0.05 0.00 -2.10 0.00 0.00 29.16 26.63 1xbw h TRP 67 CO -0.05 0.58 0.50 -0.07 -2.79 0.00 0.00 178.44 176.60 1xbw h LEU 68 N 1.08 0.49 -1.93 0.65 4.07 -0.54 -1.44 115.31 117.69 1xbw h LEU 68 Ca 0.39 0.02 0.00 0.00 0.08 0.00 0.00 57.88 58.37 1xbw h LEU 68 Cb 0.15 -0.08 0.00 0.00 1.08 0.00 0.00 40.66 41.81 1xbw h LEU 68 CO -0.14 0.27 0.00 2.29 -1.08 0.00 0.00 178.44 179.78 1xbw n LYS 69 N -4.49 2.27 -1.85 1.13 2.85 -0.90 -4.85 118.16 112.31 1xbw n LYS 69 Ca 0.14 -1.91 -0.30 0.00 -1.05 0.00 0.00 58.31 55.19 1xbw n LYS 69 Cb 0.44 -1.48 0.06 0.00 -0.65 0.00 0.00 35.03 33.40 1xbw n LYS 69 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 177.40 175.81 1xbw s SER 70 N -1.57 5.18 0.20 -5.58 1.04 -0.54 -4.99 113.70 107.43 1xbw s SER 70 Ca 0.36 1.09 0.01 0.00 0.48 0.00 0.00 55.95 57.88 1xbw s SER 70 Cb 0.21 -1.82 0.14 0.00 0.10 0.00 0.00 66.02 64.65 1xbw s SER 70 CO 0.30 -1.51 1.50 0.44 0.98 0.00 0.00 173.24 174.95 1xbw h ASP 71 N -0.77 0.43 0.52 7.02 3.45 -1.94 -3.07 116.42 122.07 1xbw h ASP 71 Ca -0.45 -0.26 -0.07 0.00 0.43 0.00 0.00 57.03 56.69 1xbw h ASP 71 Cb 1.27 -0.12 -0.01 0.00 -0.56 0.00 0.00 39.33 39.90 1xbw h ASP 71 CO 0.64 0.96 -0.32 -0.37 -1.57 0.00 0.00 179.24 178.58 1xbw h VAL 72 N 0.27 0.98 -0.31 -1.35 -1.51 -1.89 -1.52 116.25 110.91 1xbw h VAL 72 Ca -0.01 -1.19 -0.15 0.00 -1.23 0.00 0.00 66.70 64.12 1xbw h VAL 72 Cb 1.19 1.69 -0.00 0.00 -2.13 0.00 0.00 31.29 32.03 1xbw h VAL 72 CO 0.11 0.31 -0.40 0.15 -1.23 0.00 0.00 177.57 176.51 1xbw h PHE 73 N 0.00 1.00 -0.34 5.19 3.57 -1.72 -2.40 116.94 122.23 1xbw h PHE 73 Ca -0.00 -0.32 -0.03 0.00 3.53 0.00 0.00 57.97 61.14 1xbw h PHE 73 Cb 0.66 -0.20 -0.01 0.00 2.79 0.00 0.00 35.95 39.19 1xbw h PHE 73 CO 0.00 1.12 0.09 0.87 -2.23 0.00 0.00 178.31 178.16 1xbw h LYS 74 N 0.59 0.54 -0.35 1.11 1.57 -1.42 -0.51 116.57 118.09 1xbw h LYS 74 Ca 0.04 -0.12 0.06 0.00 -1.87 0.00 0.00 60.65 58.75 1xbw h LYS 74 Cb 0.99 -0.07 -0.05 0.00 0.08 0.00 0.00 32.23 33.18 1xbw h LYS 74 CO 0.09 0.58 0.04 0.00 -0.57 0.00 0.00 179.45 179.60 1xbw h ALA 75 N 0.93 0.36 0.22 3.86 0.00 -1.23 -2.97 119.26 120.43 1xbw h ALA 75 Ca 0.11 0.08 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1xbw h ALA 75 Cb 0.28 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1xbw h ALA 75 CO -0.00 -0.36 -0.11 0.00 0.00 0.00 0.00 179.25 178.78 1xbw h ALA 76 N 1.28 -0.29 0.00 0.00 0.00 -1.33 -3.34 119.26 115.58 1xbw h ALA 76 Ca 0.17 -0.18 -0.63 0.00 0.00 0.00 0.00 54.91 54.26 1xbw h ALA 76 Cb 0.21 0.11 0.03 0.00 0.00 0.00 0.00 17.79 18.15 1xbw h ALA 76 CO -0.25 -0.49 2.48 0.72 0.00 0.00 0.00 179.25 181.72 1xbw n HIS 77 N -5.07 2.08 -3.21 0.00 -0.00 -0.21 -5.11 115.22 103.70 1xbw n HIS 77 Ca -0.09 -2.02 -0.00 0.00 -0.00 0.00 0.00 57.72 55.61 1xbw n HIS 77 Cb 0.24 -1.84 -0.02 0.00 -0.00 0.00 0.00 29.99 28.38 1xbw n HIS 77 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.34 176.49 1xbw s LYS 78 N 4.52 0.71 0.00 -0.41 1.02 -1.26 -4.88 119.74 119.45 1xbw s LYS 78 Ca 0.54 -0.07 0.00 0.00 0.02 0.00 0.00 55.97 56.46 1xbw s LYS 78 Cb 0.14 0.05 0.00 0.00 -0.52 0.00 0.00 37.83 37.50 1xbw s LYS 78 CO 0.07 -1.14 0.00 0.45 -0.92 0.00 0.00 175.35 173.80 1xbw n SER 89 N 4.73 0.00 -0.19 2.83 2.88 -1.26 -5.12 113.62 117.48 1xbw n SER 89 Ca 0.09 0.00 0.15 0.00 -1.33 0.00 0.00 58.87 57.78 1xbw n SER 89 Cb 0.55 0.00 0.76 0.00 -0.75 0.00 0.00 64.21 64.77 1xbw n SER 89 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 1xbw n PRO 90 N 0.00 1.26 -2.81 -1.46 -0.04 -1.26 -4.73 135.00 125.96 1xbw n PRO 90 Ca 0.00 -0.38 -0.43 0.00 -0.04 0.00 0.00 63.50 62.65 1xbw n PRO 90 Cb 0.00 -1.48 -0.04 0.00 -0.04 0.00 0.00 33.50 31.95 1xbw n PRO 90 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1xbw s ILE 91 N -1.99 4.26 0.49 0.52 1.01 -1.26 -1.16 121.20 123.07 1xbw s ILE 91 Ca 0.43 -0.38 0.21 0.00 0.00 0.00 0.00 60.65 60.91 1xbw s ILE 91 Cb 0.21 -4.74 0.26 0.00 0.01 0.00 0.00 42.46 38.20 1xbw s ILE 91 CO 0.35 -1.54 2.11 0.40 0.00 0.00 0.00 174.94 176.26 1xbw h ILE 92 N 6.00 0.86 0.00 2.92 2.04 -0.82 -3.46 117.51 125.05 1xbw h ILE 92 Ca -0.23 -0.31 0.00 0.00 1.00 0.00 0.00 64.86 65.32 1xbw h ILE 92 Cb 1.06 1.18 0.00 0.00 -0.74 0.00 0.00 36.82 38.32 1xbw h ILE 92 CO 1.20 0.08 0.00 -0.46 0.00 0.00 0.00 178.15 178.97 1xbw n ASN 93 N -4.15 0.00 -4.10 1.72 0.23 -1.16 -5.00 115.26 102.81 1xbw n ASN 93 Ca -0.03 0.00 -0.19 0.00 -0.53 0.00 0.00 54.58 53.83 1xbw n ASN 93 Cb 0.17 0.00 -0.14 0.00 -2.08 0.00 0.00 39.78 37.73 1xbw n ASN 93 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 1xbw s ASN 94 N 0.00 1.41 0.02 0.53 4.22 -1.26 -1.00 114.94 118.86 1xbw s ASN 94 Ca 0.00 -0.35 0.03 0.00 -2.14 0.00 0.00 52.86 50.40 1xbw s ASN 94 Cb 0.00 -0.11 -0.02 0.00 1.28 0.00 0.00 41.25 42.41 1xbw s ASN 94 CO 0.00 0.06 -0.10 -0.75 -2.04 0.00 0.00 177.10 174.26 1xbw s LYS 95 N -0.79 0.74 -0.19 3.55 2.20 -0.87 -4.99 119.74 119.39 1xbw s LYS 95 Ca 0.02 -0.55 -0.04 0.00 -0.36 0.00 0.00 55.97 55.04 1xbw s LYS 95 Cb -0.06 -0.69 -0.02 0.00 -1.51 0.00 0.00 37.83 35.55 1xbw s LYS 95 CO 0.00 0.17 -0.04 0.08 -0.36 0.00 0.00 175.35 175.20 1xbw s VAL 96 N -0.66 3.54 0.10 4.02 1.01 -1.26 -0.88 120.40 126.28 1xbw s VAL 96 Ca 0.00 -0.45 0.10 0.00 0.00 0.00 0.00 61.98 61.63 1xbw s VAL 96 Cb -0.06 -2.58 -0.04 0.00 0.00 0.00 0.00 36.38 33.70 1xbw s VAL 96 CO 0.00 0.45 -0.25 -0.63 0.00 0.00 0.00 175.10 174.67 1xbw s ILE 97 N 1.02 2.10 0.13 2.22 1.09 -0.48 -4.99 121.20 122.29 1xbw s ILE 97 Ca 0.01 -1.61 0.07 0.00 -1.10 0.00 0.00 60.65 58.01 1xbw s ILE 97 Cb -0.15 -1.85 -0.04 0.00 -1.06 0.00 0.00 42.46 39.37 1xbw s ILE 97 CO 0.00 0.12 -0.16 0.42 -0.10 0.00 0.00 174.94 175.23 1xbw s THR 98 N -1.01 1.50 0.03 2.92 -4.23 -1.26 -1.08 115.64 112.51 1xbw s THR 98 Ca 0.12 -1.76 -0.06 0.00 -1.18 0.00 0.00 61.69 58.81 1xbw s THR 98 Cb -0.10 -1.62 -0.01 0.00 1.34 0.00 0.00 72.50 72.11 1xbw s THR 98 CO 0.05 -0.36 0.11 -0.31 -0.54 0.00 0.00 174.62 173.57 1xbw s TYR 99 N -2.03 0.17 -0.21 3.99 1.51 -0.19 -5.02 117.35 115.57 1xbw s TYR 99 Ca 0.11 -0.45 -0.09 0.00 -1.01 0.00 0.00 57.07 55.62 1xbw s TYR 99 Cb -0.06 -0.12 -0.05 0.00 -0.11 0.00 0.00 41.96 41.63 1xbw s TYR 99 CO 0.04 -0.36 0.11 -0.51 -1.11 0.00 0.00 175.55 173.72 1xbw s ASP 100 N -2.05 5.89 -0.52 2.29 1.01 -1.26 -1.43 116.67 120.59 1xbw s ASP 100 Ca -0.06 0.10 -0.25 0.00 0.71 0.00 0.00 52.55 53.06 1xbw s ASP 100 Cb -0.02 -2.04 0.04 0.00 1.01 0.00 0.00 42.92 41.91 1xbw s ASP 100 CO -0.04 0.12 0.96 -0.63 0.21 0.00 0.00 175.17 175.79 1xbw s ILE 101 N 0.69 4.38 -0.59 0.77 1.01 -0.31 -4.87 121.20 122.28 1xbw s ILE 101 Ca 0.06 0.48 0.25 0.00 0.00 0.00 0.00 60.65 61.44 1xbw s ILE 101 Cb -0.13 -4.52 0.26 0.00 0.01 0.00 0.00 42.46 38.08 1xbw s ILE 101 CO 0.01 -1.04 1.62 1.23 0.00 0.00 0.00 174.94 176.76 1xbw h GLY 102 N 10.92 0.00 -5.26 6.18 0.00 -1.91 -3.42 103.07 109.58 1xbw h GLY 102 Ca -0.25 0.00 0.02 0.00 0.00 0.00 0.00 47.33 47.10 1xbw h GLY 102 CO 1.08 0.00 0.32 -0.47 0.00 0.00 0.00 176.54 177.47 1xbw s TYR 103 N -3.16 -0.61 -0.05 5.60 6.14 -1.26 -5.17 117.35 118.84 1xbw s TYR 103 Ca 0.08 1.46 -0.13 0.00 0.64 0.00 0.00 57.07 59.12 1xbw s TYR 103 Cb 0.10 0.34 0.02 0.00 0.42 0.00 0.00 41.96 42.84 1xbw s TYR 103 CO 0.65 -0.29 0.31 -1.54 0.64 0.00 0.00 175.55 175.31 1xbw s SER 104 N 0.35 -0.23 -0.25 4.32 1.04 -1.26 -5.13 113.70 112.53 1xbw s SER 104 Ca 0.01 0.28 -0.02 0.00 0.48 0.00 0.00 55.95 56.70 1xbw s SER 104 Cb -0.05 0.43 0.12 0.00 0.10 0.00 0.00 66.02 66.62 1xbw s SER 104 CO -0.04 -0.32 0.27 -0.47 0.98 0.00 0.00 173.24 173.65 1xbw s TYR 105 N -0.79 -0.38 -0.87 5.02 6.14 -1.26 -5.09 117.35 120.13 1xbw s TYR 105 Ca -0.09 0.04 -0.09 0.00 0.64 0.00 0.00 57.07 57.58 1xbw s TYR 105 Cb -0.04 -0.40 0.22 0.00 0.42 0.00 0.00 41.96 42.16 1xbw s TYR 105 CO 0.03 -0.77 0.79 1.41 0.64 0.00 0.00 175.55 177.65 1xbw s MET 106 N 2.35 3.52 0.00 4.97 1.75 -1.26 -5.34 119.30 125.30 1xbw s MET 106 Ca 0.09 -2.77 0.00 0.00 -1.25 0.00 0.00 55.69 51.76 1xbw s MET 106 Cb -0.15 -4.27 0.00 0.00 2.84 0.00 0.00 34.83 33.25 1xbw s MET 106 CO -0.23 -1.25 0.02 1.17 -0.65 0.00 0.00 175.02 174.08