#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xub s HIS 2 N 0.00 1.29 0.24 2.03 4.02 -1.00 -4.91 115.29 116.95 1xub s HIS 2 Ca 0.00 -0.37 -0.15 0.00 1.02 0.00 0.00 55.06 55.57 1xub s HIS 2 Cb 0.00 -0.76 -0.08 0.00 -1.02 0.00 0.00 32.58 30.72 1xub s HIS 2 CO 0.00 0.05 0.65 -0.80 1.02 0.00 0.00 174.74 175.66 1xub s ASN 3 N -1.21 6.82 0.08 1.40 0.01 -1.26 -0.78 114.94 119.99 1xub s ASN 3 Ca 0.02 1.19 -0.04 0.00 -0.71 0.00 0.00 52.86 53.32 1xub s ASN 3 Cb -0.08 -2.33 -0.03 0.00 0.41 0.00 0.00 41.25 39.22 1xub s ASN 3 CO 0.01 -0.05 0.08 -0.72 -1.51 0.00 0.00 177.10 174.91 1xub s TYR 4 N -1.72 0.44 -0.02 2.20 -0.85 -0.23 -1.65 117.35 115.52 1xub s TYR 4 Ca 0.46 -0.91 0.01 0.00 -0.52 0.00 0.00 57.07 56.11 1xub s TYR 4 Cb -0.13 -0.27 0.02 0.00 0.38 0.00 0.00 41.96 41.96 1xub s TYR 4 CO 0.19 -0.48 -0.01 0.08 -1.52 0.00 0.00 175.55 173.81 1xub s VAL 5 N -3.92 0.20 -0.22 -3.49 1.01 -0.53 -1.22 120.40 112.22 1xub s VAL 5 Ca 0.10 0.01 -0.14 0.00 0.00 0.00 0.00 61.98 61.94 1xub s VAL 5 Cb 0.07 -0.24 -0.04 0.00 0.00 0.00 0.00 36.38 36.16 1xub s VAL 5 CO -0.08 0.11 0.33 -0.63 0.00 0.00 0.00 175.10 174.84 1xub s ILE 6 N 0.61 5.23 -0.11 2.22 -1.09 0.22 -1.10 121.20 127.19 1xub s ILE 6 Ca -0.06 0.55 0.02 0.00 -2.23 0.00 0.00 60.65 58.93 1xub s ILE 6 Cb -0.09 -3.67 -0.01 0.00 -1.58 0.00 0.00 42.46 37.12 1xub s ILE 6 CO -0.01 0.26 -0.19 -0.63 -1.23 0.00 0.00 174.94 173.13 1xub s ILE 7 N 1.40 2.49 -0.52 2.92 -1.09 -0.43 -1.50 121.20 124.47 1xub s ILE 7 Ca 0.15 -0.87 -0.22 0.00 -2.23 0.00 0.00 60.65 57.48 1xub s ILE 7 Cb -0.15 -1.99 0.04 0.00 -1.58 0.00 0.00 42.46 38.79 1xub s ILE 7 CO 0.07 0.55 0.80 -1.81 -1.23 0.00 0.00 174.94 173.32 1xub s ASP 8 N 0.27 6.30 0.27 3.58 1.01 0.22 -0.92 116.67 127.40 1xub s ASP 8 Ca -0.14 -0.53 -0.24 0.00 0.71 0.00 0.00 52.55 52.35 1xub s ASP 8 Cb -0.17 -2.37 -0.09 0.00 1.01 0.00 0.00 42.92 41.30 1xub s ASP 8 CO 0.07 -1.06 0.86 0.00 0.21 0.00 0.00 175.17 175.25 1xub s ALA 9 N 3.37 3.30 -1.10 5.23 0.00 -0.39 -2.04 121.76 130.13 1xub s ALA 9 Ca 0.25 0.41 -0.02 0.00 0.00 0.00 0.00 51.96 52.59 1xub s ALA 9 Cb -0.15 -3.05 0.00 0.00 0.00 0.00 0.00 23.12 19.92 1xub s ALA 9 CO 0.17 0.24 0.28 1.19 0.00 0.00 0.00 175.76 177.64 1xub n PHE 10 N 0.77 -1.12 -3.79 0.00 3.72 0.98 -1.01 117.46 117.02 1xub n PHE 10 Ca -0.00 0.24 -0.12 0.00 -0.05 0.00 0.00 57.45 57.52 1xub n PHE 10 Cb 0.50 -3.26 -0.08 0.00 -0.94 0.00 0.00 39.48 35.70 1xub n PHE 10 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1xub s ALA 11 N -2.88 -0.60 -0.99 4.37 0.00 -0.92 -1.69 121.76 119.04 1xub s ALA 11 Ca 0.14 0.00 0.11 0.00 0.00 0.00 0.00 51.96 52.21 1xub s ALA 11 Cb -0.06 0.24 0.00 0.00 0.00 0.00 0.00 23.12 23.30 1xub s ALA 11 CO 0.17 -0.35 0.67 -1.13 0.00 0.00 0.00 175.76 175.12 1xub n SER 12 N 0.83 1.30 -4.23 0.00 3.41 -1.26 -2.14 113.62 111.53 1xub n SER 12 Ca -0.20 -1.15 -0.30 0.00 -0.26 0.00 0.00 58.87 56.96 1xub n SER 12 Cb 0.58 0.43 -0.16 0.00 -0.26 0.00 0.00 64.21 64.80 1xub n SER 12 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1xub s VAL 13 N -1.35 1.89 0.58 -3.33 1.01 -1.26 -4.84 120.40 113.10 1xub s VAL 13 Ca 0.09 -0.97 -0.20 0.00 0.00 0.00 0.00 61.98 60.90 1xub s VAL 13 Cb 0.08 -1.60 -0.04 0.00 0.00 0.00 0.00 36.38 34.83 1xub s VAL 13 CO 0.25 0.53 1.27 -2.84 0.00 0.00 0.00 175.10 174.30 1xub s PRO 14 N -0.08 2.99 0.00 2.72 0.02 -1.26 -2.22 135.00 137.17 1xub s PRO 14 Ca -0.05 1.99 0.00 0.00 0.02 0.00 0.00 61.00 62.96 1xub s PRO 14 Cb -0.13 -2.04 0.00 0.00 0.02 0.00 0.00 34.50 32.34 1xub s PRO 14 CO 0.04 -1.23 0.00 1.28 -0.33 0.00 0.00 177.00 176.75 1xub n LEU 15 N -1.41 0.15 -4.82 -5.54 4.77 -1.26 -5.02 117.00 103.87 1xub n LEU 15 Ca 0.13 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.87 1xub n LEU 15 Cb 0.48 -0.45 -0.05 0.00 -2.33 0.00 0.00 43.42 41.07 1xub n LEU 15 CO 0.48 -0.10 -0.07 -1.61 -1.33 0.00 0.00 177.39 174.75 1xub s GLU 16 N -0.21 2.33 3.07 3.23 2.02 -0.94 -4.72 118.70 123.49 1xub s GLU 16 Ca 0.00 -1.79 0.00 0.00 0.02 0.00 0.00 54.97 53.20 1xub s GLU 16 Cb 0.00 -2.12 0.00 0.00 0.10 0.00 0.00 34.13 32.11 1xub s GLU 16 CO 0.00 -0.24 0.00 0.41 0.02 0.00 0.00 175.26 175.45 1xub n GLY 17 N -1.44 0.21 2.99 -1.39 0.00 -0.44 -4.71 105.19 100.42 1xub n GLY 17 Ca -0.00 -0.92 -0.31 0.00 0.00 0.00 0.00 46.02 44.79 1xub n GLY 17 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1xub s ASN 18 N -4.00 4.12 0.38 1.61 3.84 -0.18 -4.77 114.94 115.94 1xub s ASN 18 Ca 0.00 -1.30 -0.26 0.00 0.21 0.00 0.00 52.86 51.51 1xub s ASN 18 Cb 0.00 -1.34 -0.09 0.00 -0.55 0.00 0.00 41.25 39.28 1xub s ASN 18 CO 0.00 -0.22 1.24 -2.84 -2.79 0.00 0.00 177.10 172.48 1xub s PRO 19 N 1.27 4.10 -0.01 0.43 0.02 -1.26 -1.27 135.00 138.27 1xub s PRO 19 Ca -0.06 2.02 0.01 0.00 0.02 0.00 0.00 61.00 62.99 1xub s PRO 19 Cb -0.19 -2.80 0.00 0.00 0.02 0.00 0.00 34.50 31.53 1xub s PRO 19 CO -0.06 -0.34 -0.05 0.54 -0.33 0.00 0.00 177.00 176.77 1xub s VAL 20 N -1.30 0.42 -0.15 3.83 0.11 -0.10 -4.48 120.40 118.74 1xub s VAL 20 Ca 0.55 -0.18 -0.16 0.00 -2.93 0.00 0.00 61.98 59.26 1xub s VAL 20 Cb -0.35 -0.39 -0.04 0.00 -1.53 0.00 0.00 36.38 34.07 1xub s VAL 20 CO 0.45 0.14 0.39 0.00 -3.33 0.00 0.00 175.10 172.75 1xub s ALA 21 N 0.19 3.54 -0.22 1.54 0.00 -1.12 -1.31 121.76 124.37 1xub s ALA 21 Ca -0.02 -0.35 0.01 0.00 0.00 0.00 0.00 51.96 51.59 1xub s ALA 21 Cb -0.06 -2.54 0.03 0.00 0.00 0.00 0.00 23.12 20.55 1xub s ALA 21 CO -0.00 -0.02 -0.13 0.08 0.00 0.00 0.00 175.76 175.69 1xub s VAL 22 N 0.69 2.38 -0.24 0.00 1.01 -0.25 -0.54 120.40 123.44 1xub s VAL 22 Ca 0.21 -1.13 -0.09 0.00 0.00 0.00 0.00 61.98 60.97 1xub s VAL 22 Cb -0.14 -2.17 -0.04 0.00 0.00 0.00 0.00 36.38 34.02 1xub s VAL 22 CO 0.07 0.29 0.13 -0.36 0.00 0.00 0.00 175.10 175.23 1xub s PHE 23 N 1.26 3.23 0.37 5.22 0.08 0.02 -1.45 117.98 126.71 1xub s PHE 23 Ca -0.00 0.04 -0.07 0.00 0.12 0.00 0.00 56.93 57.02 1xub s PHE 23 Cb -0.16 -2.26 -0.05 0.00 -0.57 0.00 0.00 43.02 39.98 1xub s PHE 23 CO -0.08 -0.07 0.68 -0.06 -0.10 0.00 0.00 175.22 175.59 1xub s PHE 24 N 1.24 3.49 -1.27 0.36 0.08 -0.66 -1.07 117.98 120.15 1xub s PHE 24 Ca 0.06 0.82 -0.06 0.00 0.12 0.00 0.00 56.93 57.87 1xub s PHE 24 Cb -0.14 -2.26 -0.01 0.00 -0.57 0.00 0.00 43.02 40.04 1xub s PHE 24 CO 0.05 -0.01 0.65 -0.25 -0.10 0.00 0.00 175.22 175.56 1xub n ASP 25 N -1.32 -2.36 -0.95 1.36 8.00 -1.22 -4.55 116.55 115.50 1xub n ASP 25 Ca 0.00 -0.93 0.09 0.00 0.71 0.00 0.00 54.79 54.66 1xub n ASP 25 Cb 0.54 -3.61 0.25 0.00 -0.02 0.00 0.00 41.12 38.28 1xub n ASP 25 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1xub n ALA 26 N -4.24 2.43 0.31 2.24 0.00 -0.66 -4.45 120.51 116.14 1xub n ALA 26 Ca -0.23 -0.89 0.18 0.00 0.00 0.00 0.00 53.44 52.50 1xub n ALA 26 Cb 0.65 -0.96 1.00 0.00 0.00 0.00 0.00 19.45 20.14 1xub n ALA 26 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1xub h ASP 27 N 3.17 0.00 -0.03 0.00 3.32 -1.89 -1.52 116.42 119.47 1xub h ASP 27 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1xub h ASP 27 Cb 0.72 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.27 1xub h ASP 27 CO 0.00 0.02 0.00 -0.90 -1.72 0.00 0.00 179.24 176.64 1xub n ASP 28 N -3.41 1.14 -4.53 6.45 5.75 -1.26 -4.79 116.55 115.90 1xub n ASP 28 Ca -0.02 -1.42 -0.39 0.00 -0.01 0.00 0.00 54.79 52.94 1xub n ASP 28 Cb 0.12 -0.02 -0.11 0.00 -1.03 0.00 0.00 41.12 40.09 1xub n ASP 28 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 1xub s LEU 29 N -1.92 4.31 0.81 -2.12 1.43 -0.57 -5.09 118.68 115.53 1xub s LEU 29 Ca 0.39 -0.32 -0.12 0.00 -1.03 0.00 0.00 54.13 53.05 1xub s LEU 29 Cb 0.20 -2.11 0.08 0.00 0.03 0.00 0.00 46.19 44.40 1xub s LEU 29 CO 0.33 -0.18 1.14 -2.84 0.23 0.00 0.00 176.35 175.03 1xub s PRO 30 N 1.72 1.76 0.40 1.29 0.02 -1.26 -4.75 135.00 134.18 1xub s PRO 30 Ca 0.06 1.48 0.07 0.00 0.02 0.00 0.00 61.00 62.63 1xub s PRO 30 Cb -0.17 -1.82 0.83 0.00 0.02 0.00 0.00 34.50 33.36 1xub s PRO 30 CO 0.10 -2.07 2.04 -1.00 -0.33 0.00 0.00 177.00 175.75 1xub h PRO 31 N -1.15 0.55 -0.70 5.54 0.13 -1.98 -0.34 132.00 134.05 1xub h PRO 31 Ca -0.45 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 64.63 1xub h PRO 31 Cb 1.26 -0.12 -0.03 0.00 0.13 0.00 0.00 31.00 32.24 1xub h PRO 31 CO 0.47 0.38 0.39 0.00 -0.23 0.00 0.00 178.00 179.02 1xub h ALA 32 N 1.72 1.37 -0.50 -0.56 0.00 -2.00 -0.87 119.26 118.42 1xub h ALA 32 Ca 0.15 -0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.86 1xub h ALA 32 Cb -0.03 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 1xub h ALA 32 CO -0.03 0.52 -0.06 0.37 0.00 0.00 0.00 179.25 180.05 1xub h GLN 33 N 0.97 0.93 -0.71 0.00 5.75 -1.47 -1.70 115.11 118.88 1xub h GLN 33 Ca 0.25 -0.33 0.05 0.00 -0.15 0.00 0.00 58.65 58.47 1xub h GLN 33 Cb 0.01 -0.07 -0.05 0.00 1.07 0.00 0.00 27.48 28.44 1xub h GLN 33 CO -0.04 0.99 0.42 0.52 -2.65 0.00 0.00 178.83 178.07 1xub h MET 34 N 0.79 0.76 -0.53 1.69 2.86 -0.75 -0.51 114.93 119.25 1xub h MET 34 Ca 0.14 -0.05 -0.06 0.00 -2.06 0.00 0.00 59.70 57.67 1xub h MET 34 Cb 0.61 -0.17 -0.02 0.00 0.06 0.00 0.00 31.60 32.07 1xub h MET 34 CO 0.04 0.51 0.09 0.37 1.06 0.00 0.00 176.91 178.97 1xub h GLN 35 N 0.79 0.87 -0.86 1.72 5.75 -1.02 0.15 115.11 122.50 1xub h GLN 35 Ca 0.31 -0.23 0.07 0.00 -0.15 0.00 0.00 58.65 58.64 1xub h GLN 35 Cb 0.14 -0.10 -0.06 0.00 1.07 0.00 0.00 27.48 28.52 1xub h GLN 35 CO -0.16 0.85 0.53 0.00 -2.65 0.00 0.00 178.83 177.40 1xub h ARG 36 N 0.75 0.93 -0.28 1.69 3.08 -0.82 -0.50 114.38 119.24 1xub h ARG 36 Ca 0.16 -0.06 -0.19 0.00 0.07 0.00 0.00 59.98 59.96 1xub h ARG 36 Cb 0.40 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 30.24 1xub h ARG 36 CO 0.01 0.61 -0.57 0.82 -1.07 0.00 0.00 179.97 179.78 1xub h ILE 37 N 0.96 1.27 -0.85 2.04 2.04 -0.77 -1.74 117.51 120.46 1xub h ILE 37 Ca 0.38 -1.75 -0.02 0.00 1.00 0.00 0.00 64.86 64.48 1xub h ILE 37 Cb 0.20 1.65 -0.04 0.00 -0.74 0.00 0.00 36.82 37.89 1xub h ILE 37 CO -0.18 0.57 0.47 0.00 0.00 0.00 0.00 178.15 179.01 1xub h ALA 38 N 0.67 1.09 -0.63 1.87 0.00 -0.59 -0.80 119.26 120.86 1xub h ALA 38 Ca 0.01 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.76 1xub h ALA 38 Cb 1.18 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 18.60 1xub h ALA 38 CO 0.13 0.60 0.26 -0.09 0.00 0.00 0.00 179.25 180.14 1xub h ARG 39 N 1.19 0.94 -0.27 0.00 2.43 -1.02 -1.07 114.38 116.57 1xub h ARG 39 Ca 0.30 -0.17 0.03 0.00 -0.81 0.00 0.00 59.98 59.34 1xub h ARG 39 Cb 0.03 -0.15 -0.03 0.00 -0.42 0.00 0.00 29.97 29.39 1xub h ARG 39 CO -0.05 0.79 0.08 1.49 -1.51 0.00 0.00 179.97 180.77 1xub h GLU 40 N 0.88 0.19 -0.36 0.20 4.57 -0.81 -2.74 114.58 116.51 1xub h GLU 40 Ca 0.21 -0.01 -0.12 0.00 -1.18 0.00 0.00 59.36 58.26 1xub h GLU 40 Cb 0.19 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.73 1xub h GLU 40 CO -0.02 0.13 -0.28 0.52 -1.18 0.00 0.00 179.01 178.18 1xub h MET 41 N 0.20 0.76 -0.55 1.92 2.86 -1.06 -3.47 114.93 115.58 1xub h MET 41 Ca 0.12 -0.33 -0.24 0.00 -2.06 0.00 0.00 59.70 57.19 1xub h MET 41 Cb 0.10 -0.02 -0.09 0.00 0.06 0.00 0.00 31.60 31.65 1xub h MET 41 CO -0.14 0.95 -0.21 -1.71 1.06 0.00 0.00 176.91 176.85 1xub n ASN 42 N -4.09 -5.45 -4.81 1.22 5.15 -0.42 -4.98 115.26 101.88 1xub n ASN 42 Ca -0.01 0.29 -0.31 0.00 -0.60 0.00 0.00 54.58 53.95 1xub n ASN 42 Cb 0.46 -3.97 0.06 0.00 -0.53 0.00 0.00 39.78 35.80 1xub n ASN 42 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 1xub s LEU 43 N -2.63 3.00 0.45 1.20 1.43 -1.26 -4.92 118.68 115.94 1xub s LEU 43 Ca 0.00 1.58 0.14 0.00 -1.03 0.00 0.00 54.13 54.82 1xub s LEU 43 Cb 0.00 -4.37 1.06 0.00 0.03 0.00 0.00 46.19 42.91 1xub s LEU 43 CO 0.00 -1.63 2.01 0.77 0.23 0.00 0.00 176.35 177.72 1xub h SER 44 N -0.85 0.31 -5.01 2.29 4.64 -1.94 -3.38 113.55 109.61 1xub h SER 44 Ca -0.44 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 60.75 1xub h SER 44 Cb 1.23 -0.06 -0.19 0.00 -0.31 0.00 0.00 62.40 63.06 1xub h SER 44 CO 0.57 0.20 -0.41 -1.61 -0.87 0.00 0.00 176.83 174.70 1xub s GLU 45 N -5.34 0.59 -0.00 4.77 8.01 -1.26 -4.20 118.70 121.27 1xub s GLU 45 Ca -0.07 -0.43 0.07 0.00 0.01 0.00 0.00 54.97 54.55 1xub s GLU 45 Cb 0.19 0.25 -0.03 0.00 -4.31 0.00 0.00 34.13 30.23 1xub s GLU 45 CO 0.74 -0.16 -0.20 -1.12 0.01 0.00 0.00 175.26 174.53 1xub s SER 46 N -1.59 3.56 0.24 -0.19 0.01 -0.17 -2.81 113.70 112.75 1xub s SER 46 Ca -0.12 -0.40 0.12 0.00 1.31 0.00 0.00 55.95 56.86 1xub s SER 46 Cb -0.05 -0.55 -0.05 0.00 0.21 0.00 0.00 66.02 65.58 1xub s SER 46 CO 0.01 0.30 -0.21 0.42 0.41 0.00 0.00 173.24 174.17 1xub s THR 47 N -0.77 2.49 -0.05 1.44 -4.23 0.30 -1.02 115.64 113.81 1xub s THR 47 Ca 0.12 -2.19 0.01 0.00 -1.18 0.00 0.00 61.69 58.44 1xub s THR 47 Cb -0.10 -2.26 0.02 0.00 1.34 0.00 0.00 72.50 71.50 1xub s THR 47 CO 0.02 -0.26 -0.04 -0.36 -0.54 0.00 0.00 174.62 173.43 1xub s PHE 48 N -2.10 0.76 -0.27 3.99 0.08 -0.38 -0.80 117.98 119.25 1xub s PHE 48 Ca 0.26 -0.22 -0.11 0.00 0.12 0.00 0.00 56.93 56.98 1xub s PHE 48 Cb -0.06 -0.69 -0.05 0.00 -0.57 0.00 0.00 43.02 41.64 1xub s PHE 48 CO 0.13 -0.21 0.20 0.08 -0.10 0.00 0.00 175.22 175.32 1xub s VAL 49 N 1.05 5.30 0.24 -0.44 1.01 -0.23 -1.86 120.40 125.46 1xub s VAL 49 Ca -0.09 0.21 0.10 0.00 0.00 0.00 0.00 61.98 62.20 1xub s VAL 49 Cb -0.14 -3.54 -0.05 0.00 0.00 0.00 0.00 36.38 32.65 1xub s VAL 49 CO -0.01 0.26 -0.17 -0.76 0.00 0.00 0.00 175.10 174.42 1xub s LEU 50 N 1.67 2.56 0.52 3.92 1.43 0.38 -1.65 118.68 127.51 1xub s LEU 50 Ca 0.08 -1.01 -0.22 0.00 -1.03 0.00 0.00 54.13 51.94 1xub s LEU 50 Cb -0.16 -0.89 -0.06 0.00 0.03 0.00 0.00 46.19 45.12 1xub s LEU 50 CO 0.10 -0.06 1.36 -0.54 0.23 0.00 0.00 176.35 177.43 1xub s LYS 51 N -3.51 3.29 0.58 1.70 1.02 -1.26 -0.99 119.74 120.56 1xub s LYS 51 Ca 0.25 2.23 -0.17 0.00 0.02 0.00 0.00 55.97 58.31 1xub s LYS 51 Cb -0.03 -2.34 -0.04 0.00 -0.52 0.00 0.00 37.83 34.89 1xub s LYS 51 CO 0.11 -1.07 1.07 -1.25 -0.92 0.00 0.00 175.35 173.29 1xub s PRO 52 N -2.80 3.30 0.00 -1.68 0.04 -1.26 -4.05 135.00 128.55 1xub s PRO 52 Ca 0.69 1.31 0.00 0.00 0.04 0.00 0.00 61.00 63.04 1xub s PRO 52 Cb -0.40 -2.02 0.00 0.00 0.04 0.00 0.00 34.50 32.11 1xub s PRO 52 CO 0.48 -0.84 0.16 0.54 0.04 0.00 0.00 177.00 177.39 1xub n ARG 53 N -1.86 4.12 -2.50 4.56 1.74 -1.26 -4.82 116.66 116.64 1xub n ARG 53 Ca 0.09 -0.16 0.00 0.00 -0.77 0.00 0.00 57.85 57.01 1xub n ARG 53 Cb 0.52 -0.65 0.05 0.00 -1.02 0.00 0.00 32.46 31.37 1xub n ARG 53 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 1xub n ASN 54 N -0.63 0.87 0.00 0.55 4.13 -1.26 -5.01 115.26 113.90 1xub n ASN 54 Ca 0.00 -2.05 0.00 0.00 1.68 0.00 0.00 54.58 54.21 1xub n ASN 54 Cb 0.00 -0.23 0.00 0.00 -1.54 0.00 0.00 39.78 38.02 1xub n ASN 54 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1xub n GLY 55 N -0.54 1.05 1.33 7.41 0.00 -1.26 -5.05 105.19 108.13 1xub n GLY 55 Ca 0.01 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.93 1xub n GLY 55 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xub n GLY 56 N -2.00 -1.17 0.08 -0.02 0.00 -1.26 -5.01 105.19 95.80 1xub n GLY 56 Ca 0.00 -1.70 -0.06 0.00 0.00 0.00 0.00 46.02 44.27 1xub n GLY 56 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1xub h ASP 57 N -0.59 0.00 -4.72 1.61 3.32 -1.10 -3.44 116.42 111.50 1xub h ASP 57 Ca -0.15 0.00 0.04 0.00 0.02 0.00 0.00 57.03 56.94 1xub h ASP 57 Cb 0.41 0.00 -0.16 0.00 0.22 0.00 0.00 39.33 39.80 1xub h ASP 57 CO 0.11 0.89 0.37 0.00 -1.72 0.00 0.00 179.24 178.89 1xub s ALA 58 N -2.72 -1.77 -0.17 3.45 0.00 -1.20 -4.48 121.76 114.87 1xub s ALA 58 Ca -0.01 1.00 -0.07 0.00 0.00 0.00 0.00 51.96 52.88 1xub s ALA 58 Cb 0.09 0.31 -0.04 0.00 0.00 0.00 0.00 23.12 23.48 1xub s ALA 58 CO 0.81 -0.60 0.06 -1.17 0.00 0.00 0.00 175.76 174.86 1xub s LEU 59 N -2.14 3.84 -0.19 0.00 2.96 -0.16 -0.48 118.68 122.50 1xub s LEU 59 Ca 0.00 0.11 -0.02 0.00 -0.22 0.00 0.00 54.13 54.01 1xub s LEU 59 Cb -0.01 -1.96 -0.00 0.00 0.50 0.00 0.00 46.19 44.72 1xub s LEU 59 CO -0.06 0.20 -0.11 -0.63 -1.32 0.00 0.00 176.35 174.43 1xub s ILE 60 N 0.22 2.89 -0.12 6.68 -1.09 -0.06 -0.47 121.20 129.24 1xub s ILE 60 Ca 0.04 -0.67 -0.05 0.00 -2.23 0.00 0.00 60.65 57.74 1xub s ILE 60 Cb -0.12 -2.27 -0.04 0.00 -1.58 0.00 0.00 42.46 38.45 1xub s ILE 60 CO 0.00 0.48 0.08 -0.13 -1.23 0.00 0.00 174.94 174.15 1xub s ARG 61 N 1.18 3.41 -0.16 2.79 0.52 -0.78 -4.58 118.95 121.34 1xub s ARG 61 Ca 0.02 -0.26 0.01 0.00 -0.52 0.00 0.00 55.73 54.98 1xub s ARG 61 Cb -0.14 -3.07 0.01 0.00 0.52 0.00 0.00 34.95 32.26 1xub s ARG 61 CO -0.04 0.65 -0.18 0.42 0.02 0.00 0.00 175.30 176.17 1xub s ILE 62 N -0.70 2.36 -0.06 1.52 1.01 -1.26 -1.25 121.20 122.82 1xub s ILE 62 Ca 0.12 -0.86 0.03 0.00 0.00 0.00 0.00 60.65 59.94 1xub s ILE 62 Cb -0.12 -1.99 0.01 0.00 0.01 0.00 0.00 42.46 40.38 1xub s ILE 62 CO 0.03 0.53 -0.14 -0.36 0.00 0.00 0.00 174.94 174.99 1xub s PHE 63 N 0.96 1.55 1.07 3.97 0.08 -0.18 -0.78 117.98 124.64 1xub s PHE 63 Ca -0.03 -0.54 -0.18 0.00 0.12 0.00 0.00 56.93 56.30 1xub s PHE 63 Cb -0.15 -1.11 0.24 0.00 -0.57 0.00 0.00 43.02 41.44 1xub s PHE 63 CO -0.04 -0.25 1.25 0.95 -0.10 0.00 0.00 175.22 177.03 1xub s THR 64 N 0.48 1.83 -0.16 0.64 -4.23 0.27 -0.99 115.64 113.48 1xub s THR 64 Ca -0.12 0.00 0.25 0.00 -1.18 0.00 0.00 61.69 60.64 1xub s THR 64 Cb -0.15 -2.80 0.25 0.00 1.34 0.00 0.00 72.50 71.14 1xub s THR 64 CO 0.04 0.00 1.75 -0.65 -0.54 0.00 0.00 174.62 175.22 1xub h PRO 65 N -2.04 0.00 0.00 3.99 0.11 -1.75 -3.28 132.00 129.02 1xub h PRO 65 Ca -0.44 0.00 -0.23 0.00 0.11 0.00 0.00 66.00 65.43 1xub h PRO 65 Cb 1.25 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.33 1xub h PRO 65 CO 0.35 0.00 -1.82 0.28 -0.21 0.00 0.00 178.00 176.60 1xub n VAL 66 N -2.36 0.82 -3.99 3.15 0.31 -1.26 -4.06 118.33 110.94 1xub n VAL 66 Ca -0.01 -0.26 -0.09 0.00 -0.01 0.00 0.00 64.34 63.97 1xub n VAL 66 Cb 0.08 -1.34 -0.08 0.00 -0.91 0.00 0.00 33.84 31.59 1xub n VAL 66 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1xub s ASN 67 N -5.85 0.16 0.20 4.52 4.22 -1.24 -5.10 114.94 111.84 1xub s ASN 67 Ca -0.20 -0.90 -0.30 0.00 -2.14 0.00 0.00 52.86 49.32 1xub s ASN 67 Cb 0.06 0.36 -0.08 0.00 1.28 0.00 0.00 41.25 42.88 1xub s ASN 67 CO 0.30 -0.79 0.97 -0.70 -2.04 0.00 0.00 177.10 174.84 1xub s GLU 68 N -3.95 4.77 -0.05 3.55 2.12 -1.26 -0.56 118.70 123.31 1xub s GLU 68 Ca 0.15 1.53 -0.00 0.00 0.36 0.00 0.00 54.97 57.00 1xub s GLU 68 Cb 0.05 -3.30 -0.03 0.00 0.26 0.00 0.00 34.13 31.10 1xub s GLU 68 CO -0.03 0.36 -0.01 -0.51 -0.54 0.00 0.00 175.26 174.53 1xub s LEU 69 N -0.76 3.49 0.32 2.70 1.43 0.04 -4.94 118.68 120.96 1xub s LEU 69 Ca 0.44 0.06 0.16 0.00 -1.03 0.00 0.00 54.13 53.76 1xub s LEU 69 Cb -0.26 -1.88 0.45 0.00 0.03 0.00 0.00 46.19 44.54 1xub s LEU 69 CO 0.32 0.34 1.63 1.55 0.23 0.00 0.00 176.35 180.42 1xub h PRO 70 N 4.85 0.00 -2.03 1.29 0.13 -1.98 -3.39 132.00 130.87 1xub h PRO 70 Ca -0.50 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.58 1xub h PRO 70 Cb 1.18 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.11 1xub h PRO 70 CO 0.55 0.47 0.14 0.12 -0.23 0.00 0.00 178.00 179.06 1xub s PHE 71 N -3.40 -0.72 -0.28 1.56 5.36 -1.26 -3.70 117.98 115.53 1xub s PHE 71 Ca 0.01 1.58 -0.18 0.00 -0.96 0.00 0.00 56.93 57.38 1xub s PHE 71 Cb 0.10 0.32 0.09 0.00 -0.34 0.00 0.00 43.02 43.19 1xub s PHE 71 CO 0.72 -0.47 0.76 0.00 -1.46 0.00 0.00 175.22 174.77 1xub s ALA 72 N -0.26 -1.93 -0.05 11.12 0.00 -1.26 -4.68 121.76 124.70 1xub s ALA 72 Ca -0.04 2.30 -0.16 0.00 0.00 0.00 0.00 51.96 54.05 1xub s ALA 72 Cb -0.03 -1.43 -0.10 0.00 0.00 0.00 0.00 23.12 21.56 1xub s ALA 72 CO 0.05 -0.36 0.65 0.78 0.00 0.00 0.00 175.76 176.87 1xub h GLY 73 N 6.35 -0.37 1.00 0.00 0.00 -1.95 -2.78 103.07 105.33 1xub h GLY 73 Ca -0.29 0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.17 1xub h GLY 73 CO 0.14 -0.13 0.36 0.00 0.00 0.00 0.00 176.54 176.91 1xub h ALA 74 N -0.79 0.71 -0.68 3.60 0.00 -1.87 -0.45 119.26 119.78 1xub h ALA 74 Ca -0.04 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 1xub h ALA 74 Cb 0.42 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 1xub h ALA 74 CO 0.06 0.16 0.29 -1.35 0.00 0.00 0.00 179.25 178.42 1xub h PRO 75 N 0.75 0.98 -0.37 0.00 0.11 -1.93 -0.36 132.00 131.19 1xub h PRO 75 Ca 0.20 -0.15 -0.17 0.00 0.11 0.00 0.00 66.00 66.00 1xub h PRO 75 Cb -0.06 -0.17 -0.00 0.00 0.11 0.00 0.00 31.00 30.87 1xub h PRO 75 CO -0.04 0.78 -0.42 -0.07 -0.21 0.00 0.00 178.00 178.04 1xub h LEU 76 N 0.97 1.00 -0.29 2.35 3.38 -1.18 -0.86 115.31 120.68 1xub h LEU 76 Ca 0.23 -0.48 0.02 0.00 0.09 0.00 0.00 57.88 57.75 1xub h LEU 76 Cb 0.15 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 1xub h LEU 76 CO -0.02 1.28 0.13 0.25 0.09 0.00 0.00 178.44 180.17 1xub h LEU 77 N 0.75 0.18 -1.16 1.67 5.85 -0.81 -0.68 115.31 121.11 1xub h LEU 77 Ca 0.05 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 58.75 1xub h LEU 77 Cb 1.02 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 42.01 1xub h LEU 77 CO 0.10 0.14 0.16 1.23 -0.34 0.00 0.00 178.44 179.74 1xub h GLY 78 N 0.28 0.81 0.99 3.75 0.00 -0.93 -1.35 103.07 106.61 1xub h GLY 78 Ca 0.12 -0.43 -0.07 0.00 0.00 0.00 0.00 47.33 46.96 1xub h GLY 78 CO -0.10 0.40 0.03 -0.84 0.00 0.00 0.00 176.54 176.04 1xub h THR 79 N 0.74 1.26 -0.60 4.70 2.02 -0.75 0.20 112.91 120.48 1xub h THR 79 Ca 0.17 -1.01 -0.00 0.00 0.77 0.00 0.00 66.41 66.34 1xub h THR 79 Cb 0.21 0.97 -0.03 0.00 -1.74 0.00 0.00 68.15 67.56 1xub h THR 79 CO -0.01 0.35 0.37 0.00 0.37 0.00 0.00 175.52 176.60 1xub h ALA 80 N 0.94 0.77 -0.57 6.16 0.00 -0.76 0.31 119.26 126.11 1xub h ALA 80 Ca 0.14 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 1xub h ALA 80 Cb 0.46 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1xub h ALA 80 CO 0.02 0.24 0.14 0.82 0.00 0.00 0.00 179.25 180.47 1xub h ILE 81 N 0.81 1.25 -0.41 0.00 2.04 -1.08 -1.18 117.51 118.95 1xub h ILE 81 Ca 0.22 -0.88 -0.05 0.00 1.00 0.00 0.00 64.86 65.14 1xub h ILE 81 Cb -0.03 0.73 -0.02 0.00 -0.74 0.00 0.00 36.82 36.76 1xub h ILE 81 CO -0.04 0.33 0.06 0.00 0.00 0.00 0.00 178.15 178.50 1xub h ALA 82 N 1.03 0.54 0.00 1.87 0.00 -0.65 -2.82 119.26 119.23 1xub h ALA 82 Ca 0.18 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 1xub h ALA 82 Cb 0.34 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1xub h ALA 82 CO 0.00 0.26 -0.31 -0.07 0.00 0.00 0.00 179.25 179.13 1xub h LEU 83 N 0.53 0.00 -0.23 0.00 3.38 -0.84 -2.52 115.31 115.62 1xub h LEU 83 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1xub h LEU 83 Cb 0.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.13 1xub h LEU 83 CO 0.01 0.31 0.00 0.61 0.09 0.00 0.00 178.44 179.46 1xub n GLY 84 N -0.28 -1.11 0.30 0.83 0.00 -0.45 -0.58 105.19 103.88 1xub n GLY 84 Ca -0.01 -0.01 0.19 0.00 0.00 0.00 0.00 46.02 46.19 1xub n GLY 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xub h ALA 85 N 2.44 1.04 -0.19 4.61 0.00 -1.47 -3.04 119.26 122.63 1xub h ALA 85 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1xub h ALA 85 Cb 0.30 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1xub h ALA 85 CO 0.00 0.03 0.00 0.72 0.00 0.00 0.00 179.25 180.00 1xub n HIS 86 N -3.17 0.25 -4.15 0.00 -0.00 0.25 -4.98 115.22 103.42 1xub n HIS 86 Ca -0.01 -0.34 -0.11 0.00 -0.00 0.00 0.00 57.72 57.26 1xub n HIS 86 Cb 0.21 -0.02 -0.10 0.00 -0.00 0.00 0.00 29.99 30.08 1xub n HIS 86 CO 0.00 0.00 0.00 -0.08 -0.00 0.00 0.00 176.34 176.26 1xub s THR 87 N -0.92 0.69 -1.65 1.59 -1.32 -1.15 -5.03 115.64 107.84 1xub s THR 87 Ca 0.16 -1.79 0.19 0.00 -1.21 0.00 0.00 61.69 59.04 1xub s THR 87 Cb 0.09 -1.50 -0.02 0.00 -1.51 0.00 0.00 72.50 69.55 1xub s THR 87 CO 0.12 -0.78 0.94 0.47 -2.21 0.00 0.00 174.62 173.16 1xub n ASP 88 N 0.22 1.73 -4.77 8.08 9.92 -1.26 -4.88 116.55 125.58 1xub n ASP 88 Ca -0.14 -1.36 -0.36 0.00 -0.53 0.00 0.00 54.79 52.40 1xub n ASP 88 Cb 0.60 0.51 0.00 0.00 -0.64 0.00 0.00 41.12 41.59 1xub n ASP 88 CO 0.00 0.00 0.00 0.20 0.13 0.00 0.00 177.20 177.53 1xub s ASN 89 N -2.19 5.80 0.10 -2.24 0.01 -1.26 -4.93 114.94 110.23 1xub s ASN 89 Ca 0.15 2.24 -0.05 0.00 -0.71 0.00 0.00 52.86 54.50 1xub s ASN 89 Cb 0.15 -2.59 -0.18 0.00 0.41 0.00 0.00 41.25 39.04 1xub s ASN 89 CO 0.50 -1.17 1.22 1.12 -1.51 0.00 0.00 177.10 177.26 1xub h HIS 90 N 1.42 0.57 -3.58 2.20 2.07 -1.96 -3.46 115.15 112.41 1xub h HIS 90 Ca -0.50 -0.36 -0.67 0.00 -2.85 0.00 0.00 60.37 56.00 1xub h HIS 90 Cb 1.26 -0.04 -0.16 0.00 2.57 0.00 0.00 27.41 31.04 1xub h HIS 90 CO 0.51 1.22 -0.74 1.03 -3.07 0.00 0.00 177.93 176.88 1xub s ARG 91 N -2.97 2.14 -0.03 5.12 0.52 -1.26 -0.81 118.95 121.66 1xub s ARG 91 Ca -0.05 -1.01 0.01 0.00 -0.52 0.00 0.00 55.73 54.16 1xub s ARG 91 Cb 0.08 -2.31 0.02 0.00 0.52 0.00 0.00 34.95 33.26 1xub s ARG 91 CO 0.88 0.51 -0.04 -1.17 0.02 0.00 0.00 175.30 175.50 1xub s LEU 92 N -2.13 1.51 -0.35 2.53 2.96 -0.46 -4.95 118.68 117.79 1xub s LEU 92 Ca 0.21 -0.10 -0.03 0.00 -0.22 0.00 0.00 54.13 53.98 1xub s LEU 92 Cb -0.11 -0.36 0.07 0.00 0.50 0.00 0.00 46.19 46.29 1xub s LEU 92 CO 0.13 -0.02 0.10 -0.31 -1.32 0.00 0.00 176.35 174.92 1xub s TYR 93 N 0.61 3.37 -0.30 5.38 2.02 -1.26 -0.77 117.35 126.40 1xub s TYR 93 Ca -0.07 -1.94 -0.09 0.00 -0.37 0.00 0.00 57.07 54.60 1xub s TYR 93 Cb -0.11 -2.53 -0.01 0.00 -0.40 0.00 0.00 41.96 38.92 1xub s TYR 93 CO -0.00 -0.84 0.13 -0.51 -1.57 0.00 0.00 175.55 172.75 1xub s LEU 94 N 1.25 3.97 0.22 -1.29 1.43 -0.45 -0.37 118.68 123.45 1xub s LEU 94 Ca 0.00 -0.54 -0.30 0.00 -1.03 0.00 0.00 54.13 52.27 1xub s LEU 94 Cb -0.21 -1.96 -0.09 0.00 0.03 0.00 0.00 46.19 43.96 1xub s LEU 94 CO -0.01 -0.18 1.14 -1.61 0.23 0.00 0.00 176.35 175.92 1xub s GLU 95 N 1.59 4.56 0.32 1.70 2.02 0.36 -0.48 118.70 128.77 1xub s GLU 95 Ca 0.04 1.83 0.04 0.00 0.02 0.00 0.00 54.97 56.89 1xub s GLU 95 Cb -0.17 -3.22 -0.02 0.00 0.10 0.00 0.00 34.13 30.82 1xub s GLU 95 CO 0.05 0.06 0.32 0.95 0.02 0.00 0.00 175.26 176.66 1xub s THR 96 N -0.55 0.00 0.52 3.63 -4.23 -0.63 -0.88 115.64 113.51 1xub s THR 96 Ca 0.49 -1.88 0.29 0.00 -1.18 0.00 0.00 61.69 59.40 1xub s THR 96 Cb -0.32 -2.53 0.33 0.00 1.34 0.00 0.00 72.50 71.32 1xub s THR 96 CO 0.39 0.00 2.18 1.56 -0.54 0.00 0.00 174.62 178.21 1xub h GLN 97 N 2.18 0.00 -0.46 3.99 4.20 -1.84 -1.28 115.11 121.90 1xub h GLN 97 Ca -0.27 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.44 1xub h GLN 97 Cb 1.24 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.02 1xub h GLN 97 CO 0.39 0.05 0.00 -1.33 -0.67 0.00 0.00 178.83 177.27 1xub n MET 98 N -3.75 2.15 0.00 1.46 2.81 -1.24 -5.05 117.12 113.50 1xub n MET 98 Ca -0.02 -1.78 0.00 0.00 -1.81 0.00 0.00 57.70 54.08 1xub n MET 98 Cb 0.15 -1.40 0.00 0.00 -0.71 0.00 0.00 33.22 31.25 1xub n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1xub n GLY 99 N 1.31 -1.85 3.68 3.03 0.00 -0.49 -4.98 105.19 105.89 1xub n GLY 99 Ca 0.17 -2.18 -0.41 0.00 0.00 0.00 0.00 46.02 43.60 1xub n GLY 99 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1xub s THR 100 N -0.62 4.96 -0.19 2.61 2.01 -1.26 -1.60 115.64 121.56 1xub s THR 100 Ca 0.00 1.47 -0.06 0.00 0.31 0.00 0.00 61.69 63.41 1xub s THR 100 Cb 0.00 -4.06 -0.03 0.00 0.01 0.00 0.00 72.50 68.42 1xub s THR 100 CO 0.00 0.11 0.02 -0.63 -0.69 0.00 0.00 174.62 173.44 1xub s ILE 101 N 1.69 4.32 -0.12 1.82 -1.09 0.37 -4.92 121.20 123.28 1xub s ILE 101 Ca 0.36 -0.19 -0.20 0.00 -2.23 0.00 0.00 60.65 58.38 1xub s ILE 101 Cb -0.17 -2.95 -0.04 0.00 -1.58 0.00 0.00 42.46 37.73 1xub s ILE 101 CO 0.14 0.45 0.57 0.00 -1.23 0.00 0.00 174.94 174.86 1xub s ALA 102 N 0.65 3.44 -0.04 9.38 0.00 -1.26 -1.35 121.76 132.59 1xub s ALA 102 Ca 0.01 -0.11 0.05 0.00 0.00 0.00 0.00 51.96 51.91 1xub s ALA 102 Cb -0.14 -2.79 -0.02 0.00 0.00 0.00 0.00 23.12 20.16 1xub s ALA 102 CO 0.02 -0.12 -0.17 -0.06 0.00 0.00 0.00 175.76 175.43 1xub s PHE 103 N 0.89 2.62 -0.20 0.00 0.08 0.05 -2.19 117.98 119.23 1xub s PHE 103 Ca 0.30 -0.22 -0.08 0.00 0.12 0.00 0.00 56.93 57.05 1xub s PHE 103 Cb -0.16 -1.59 -0.04 0.00 -0.57 0.00 0.00 43.02 40.66 1xub s PHE 103 CO 0.13 0.15 0.07 -2.00 -0.10 0.00 0.00 175.22 173.46 1xub s GLU 104 N -0.75 3.92 -0.04 0.44 2.56 -0.63 -1.35 118.70 122.85 1xub s GLU 104 Ca 0.11 -0.37 -0.09 0.00 0.00 0.00 0.00 54.97 54.63 1xub s GLU 104 Cb -0.10 -3.25 -0.05 0.00 2.00 0.00 0.00 34.13 32.73 1xub s GLU 104 CO 0.00 0.18 0.26 -0.51 -0.56 0.00 0.00 175.26 174.63 1xub s LEU 105 N 0.64 4.41 -0.14 2.70 1.43 0.01 -0.80 118.68 126.93 1xub s LEU 105 Ca 0.03 0.64 0.02 0.00 -1.03 0.00 0.00 54.13 53.79 1xub s LEU 105 Cb -0.13 -2.42 0.01 0.00 0.03 0.00 0.00 46.19 43.68 1xub s LEU 105 CO 0.01 0.33 -0.19 -1.61 0.23 0.00 0.00 176.35 175.13 1xub s GLU 106 N -1.29 2.73 0.27 1.70 2.02 -0.21 -4.88 118.70 119.03 1xub s GLU 106 Ca 0.22 -0.74 0.12 0.00 0.02 0.00 0.00 54.97 54.58 1xub s GLU 106 Cb -0.14 -2.28 -0.05 0.00 0.10 0.00 0.00 34.13 31.76 1xub s GLU 106 CO 0.11 -0.09 -0.19 1.03 0.02 0.00 0.00 175.26 176.14 1xub s ARG 107 N 1.03 1.71 -0.10 1.61 0.52 -1.26 -0.80 118.95 121.66 1xub s ARG 107 Ca -0.03 -1.73 -0.02 0.00 -0.52 0.00 0.00 55.73 53.42 1xub s ARG 107 Cb -0.15 -1.80 0.04 0.00 0.52 0.00 0.00 34.95 33.57 1xub s ARG 107 CO -0.05 0.34 0.03 -0.65 0.02 0.00 0.00 175.30 174.99 1xub s GLN 108 N -3.47 0.40 -1.40 3.54 -0.21 -0.09 -4.87 119.66 113.56 1xub s GLN 108 Ca 0.29 0.03 -0.04 0.00 0.02 0.00 0.00 55.36 55.67 1xub s GLN 108 Cb -0.05 -1.22 0.02 0.00 1.00 0.00 0.00 33.01 32.76 1xub s GLN 108 CO 0.15 -0.43 0.67 0.09 -2.12 0.00 0.00 175.29 173.65 1xub n ASN 109 N 5.18 -1.66 0.00 5.90 4.13 -1.26 -1.74 115.26 125.81 1xub n ASN 109 Ca -0.07 -0.88 0.00 0.00 1.68 0.00 0.00 54.58 55.31 1xub n ASN 109 Cb 0.49 -3.64 0.00 0.00 -1.54 0.00 0.00 39.78 35.09 1xub n ASN 109 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1xub n GLY 110 N -1.71 2.65 3.70 7.41 0.00 -1.26 -5.00 105.19 110.98 1xub n GLY 110 Ca -0.22 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.41 1xub n GLY 110 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1xub s SER 111 N -2.38 6.72 -0.27 1.61 0.15 -0.71 -4.84 113.70 113.98 1xub s SER 111 Ca 0.00 0.86 -0.29 0.00 0.70 0.00 0.00 55.95 57.22 1xub s SER 111 Cb 0.00 -2.32 -0.00 0.00 -1.71 0.00 0.00 66.02 61.99 1xub s SER 111 CO 0.00 -0.08 1.28 -0.69 1.20 0.00 0.00 173.24 174.95 1xub s VAL 112 N 0.96 4.20 -0.29 4.45 1.01 -1.26 -0.91 120.40 128.55 1xub s VAL 112 Ca 0.28 1.38 0.19 0.00 0.00 0.00 0.00 61.98 63.84 1xub s VAL 112 Cb -0.16 -4.13 -0.27 0.00 0.00 0.00 0.00 36.38 31.82 1xub s VAL 112 CO 0.12 -0.38 0.54 2.30 0.00 0.00 0.00 175.10 177.67 1xub n ILE 113 N 5.97 0.00 -3.56 2.22 -5.35 0.02 -4.89 119.36 113.78 1xub n ILE 113 Ca 0.14 -0.32 -0.11 0.00 -0.27 0.00 0.00 62.75 62.19 1xub n ILE 113 Cb 0.46 0.35 -0.02 0.00 -1.74 0.00 0.00 39.64 38.69 1xub n ILE 113 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1xub s ALA 114 N -3.17 -1.43 0.10 -1.28 0.00 -1.13 -1.81 121.76 113.04 1xub s ALA 114 Ca -0.03 0.22 -0.16 0.00 0.00 0.00 0.00 51.96 51.99 1xub s ALA 114 Cb 0.13 0.87 0.03 0.00 0.00 0.00 0.00 23.12 24.15 1xub s ALA 114 CO 0.80 -0.83 0.39 0.00 0.00 0.00 0.00 175.76 176.12 1xub s ALA 115 N -3.80 -0.92 0.04 0.00 0.00 -0.55 -1.05 121.76 115.47 1xub s ALA 115 Ca 0.04 0.02 0.05 0.00 0.00 0.00 0.00 51.96 52.07 1xub s ALA 115 Cb -0.02 0.60 -0.03 0.00 0.00 0.00 0.00 23.12 23.66 1xub s ALA 115 CO -0.07 -0.59 -0.11 -1.12 0.00 0.00 0.00 175.76 173.87 1xub s SER 116 N -2.60 4.31 0.06 0.00 0.01 0.02 -1.73 113.70 113.77 1xub s SER 116 Ca 0.01 -0.29 0.04 0.00 1.31 0.00 0.00 55.95 57.02 1xub s SER 116 Cb 0.01 -0.87 -0.03 0.00 0.21 0.00 0.00 66.02 65.34 1xub s SER 116 CO -0.10 0.25 -0.12 0.00 0.41 0.00 0.00 173.24 173.68 1xub s MET 117 N -1.62 0.73 -0.35 12.44 0.23 0.17 -1.60 119.30 129.30 1xub s MET 117 Ca 0.17 -0.88 -0.18 0.00 -1.03 0.00 0.00 55.69 53.78 1xub s MET 117 Cb -0.11 -0.66 -0.00 0.00 -1.53 0.00 0.00 34.83 32.52 1xub s MET 117 CO 0.08 0.14 0.49 -0.51 -2.03 0.00 0.00 175.02 173.20 1xub s ASP 118 N -1.64 6.30 0.54 -1.18 1.01 -0.93 -1.39 116.67 119.38 1xub s ASP 118 Ca -0.04 -0.08 -0.08 0.00 0.71 0.00 0.00 52.55 53.05 1xub s ASP 118 Cb -0.10 -2.26 -0.04 0.00 1.01 0.00 0.00 42.92 41.53 1xub s ASP 118 CO 0.02 -0.47 0.90 -1.10 0.21 0.00 0.00 175.17 174.72 1xub s GLN 119 N 2.34 3.59 0.41 8.23 -0.21 0.52 -4.51 119.66 130.04 1xub s GLN 119 Ca 0.18 0.48 -0.24 0.00 0.02 0.00 0.00 55.36 55.80 1xub s GLN 119 Cb -0.16 -2.24 -0.11 0.00 1.00 0.00 0.00 33.01 31.50 1xub s GLN 119 CO 0.13 -0.36 0.85 -2.30 -2.12 0.00 0.00 175.29 171.50 1xub n PRO 120 N -2.41 1.06 -2.36 2.91 -0.02 -1.26 -4.46 135.00 128.46 1xub n PRO 120 Ca 0.03 0.38 -0.43 0.00 -2.02 0.00 0.00 63.50 61.47 1xub n PRO 120 Cb 0.55 -1.84 -0.02 0.00 -0.02 0.00 0.00 33.50 32.16 1xub n PRO 120 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1xub s ILE 121 N -1.32 4.10 0.79 4.25 -1.09 -1.26 -4.92 121.20 121.76 1xub s ILE 121 Ca 0.63 1.39 -0.12 0.00 -2.23 0.00 0.00 60.65 60.33 1xub s ILE 121 Cb -0.59 -3.90 0.07 0.00 -1.58 0.00 0.00 42.46 36.46 1xub s ILE 121 CO 0.57 -0.07 1.12 -2.16 -1.23 0.00 0.00 174.94 173.18 1xub s PRO 122 N 2.98 2.11 0.35 2.79 0.04 -1.26 -4.86 135.00 137.14 1xub s PRO 122 Ca 0.59 0.42 0.09 0.00 0.04 0.00 0.00 61.00 62.13 1xub s PRO 122 Cb -0.25 -1.94 -0.06 0.00 0.04 0.00 0.00 34.50 32.28 1xub s PRO 122 CO 0.20 -1.55 -0.06 0.95 0.04 0.00 0.00 177.00 176.58 1xub s THR 123 N -3.32 2.29 0.12 1.26 -4.23 -0.58 -4.94 115.64 106.24 1xub s THR 123 Ca 0.61 -2.14 -0.23 0.00 -1.18 0.00 0.00 61.69 58.75 1xub s THR 123 Cb -0.13 -2.71 0.06 0.00 1.34 0.00 0.00 72.50 71.07 1xub s THR 123 CO 0.52 -0.18 0.57 -1.66 -0.54 0.00 0.00 174.62 173.33 1xub s TRP 124 N -2.60 -0.49 0.28 3.99 -2.14 -1.26 -0.26 118.94 116.46 1xub s TRP 124 Ca 0.33 0.36 -0.18 0.00 2.66 0.00 0.00 56.10 59.27 1xub s TRP 124 Cb 0.03 0.47 0.02 0.00 -3.10 0.00 0.00 33.47 30.88 1xub s TRP 124 CO 0.17 -0.78 0.67 -0.08 -2.66 0.00 0.00 176.95 174.27 1xub s THR 125 N -3.32 0.00 0.28 0.66 -1.32 -0.67 -4.99 115.64 106.28 1xub s THR 125 Ca -0.01 -1.10 -0.29 0.00 -1.21 0.00 0.00 61.69 59.08 1xub s THR 125 Cb -0.00 -2.13 -0.10 0.00 -1.51 0.00 0.00 72.50 68.76 1xub s THR 125 CO -0.09 0.00 1.31 0.00 -2.21 0.00 0.00 174.62 173.63 1xub s ALA 126 N -3.80 3.52 0.11 11.08 0.00 -1.26 -0.45 121.76 130.95 1xub s ALA 126 Ca 0.14 1.21 -0.21 0.00 0.00 0.00 0.00 51.96 53.10 1xub s ALA 126 Cb -0.05 -3.48 -0.09 0.00 0.00 0.00 0.00 23.12 19.50 1xub s ALA 126 CO 0.08 -0.59 1.74 1.25 0.00 0.00 0.00 175.76 178.24 1xub h LEU 127 N 4.14 0.18 1.01 0.00 5.85 -1.70 -3.44 115.31 121.35 1xub h LEU 127 Ca -0.47 -0.04 -0.18 0.00 0.84 0.00 0.00 57.88 58.03 1xub h LEU 127 Cb 1.22 -0.04 -0.03 0.00 0.37 0.00 0.00 40.66 42.18 1xub h LEU 127 CO 0.70 0.16 -0.21 0.61 -0.34 0.00 0.00 178.44 179.36 1xub n GLY 128 N -1.05 0.36 2.67 3.75 0.00 -1.26 -4.90 105.19 104.76 1xub n GLY 128 Ca -0.04 -0.54 -0.05 0.00 0.00 0.00 0.00 46.02 45.38 1xub n GLY 128 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xub n ARG 129 N -2.17 2.06 0.05 1.61 1.74 -1.26 -4.98 116.66 113.71 1xub n ARG 129 Ca -0.10 -3.63 -0.13 0.00 -0.77 0.00 0.00 57.85 53.22 1xub n ARG 129 Cb 0.49 -1.72 -0.09 0.00 -1.02 0.00 0.00 32.46 30.12 1xub n ARG 129 CO 0.00 0.00 0.00 -0.44 -1.52 0.00 0.00 177.63 175.67 1xub h ASP 130 N 2.56 -0.09 -0.56 0.55 5.19 -1.96 -1.23 116.42 120.87 1xub h ASP 130 Ca -0.04 -0.28 0.04 0.00 -0.62 0.00 0.00 57.03 56.13 1xub h ASP 130 Cb 1.31 0.02 -0.04 0.00 0.18 0.00 0.00 39.33 40.80 1xub h ASP 130 CO 0.32 0.24 0.32 0.00 -3.12 0.00 0.00 179.24 177.00 1xub h ALA 131 N 0.45 0.73 -0.71 3.45 0.00 -1.97 0.57 119.26 121.78 1xub h ALA 131 Ca -0.01 0.00 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1xub h ALA 131 Cb 0.37 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 1xub h ALA 131 CO 0.02 0.01 0.47 1.49 0.00 0.00 0.00 179.25 181.24 1xub h GLU 132 N 0.62 0.93 -0.17 0.00 4.81 -1.94 -0.78 114.58 118.05 1xub h GLU 132 Ca 0.24 -0.06 -0.07 0.00 -0.13 0.00 0.00 59.36 59.34 1xub h GLU 132 Cb 0.09 -0.21 -0.00 0.00 0.63 0.00 0.00 28.75 29.26 1xub h GLU 132 CO -0.13 0.62 -0.18 1.25 -0.73 0.00 0.00 179.01 179.84 1xub h LEU 133 N 0.96 0.46 -0.82 1.64 5.85 -0.72 -1.67 115.31 121.01 1xub h LEU 133 Ca 0.26 -0.48 0.01 0.00 0.84 0.00 0.00 57.88 58.52 1xub h LEU 133 Cb -0.11 -0.13 -0.04 0.00 0.37 0.00 0.00 40.66 40.75 1xub h LEU 133 CO -0.06 0.84 0.54 -0.07 -0.34 0.00 0.00 178.44 179.36 1xub h LEU 134 N 0.08 0.93 -0.29 2.25 3.38 -0.84 -0.11 115.31 120.72 1xub h LEU 134 Ca 0.03 -0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.04 1xub h LEU 134 Cb 0.72 -0.23 -0.06 0.00 0.09 0.00 0.00 40.66 41.18 1xub h LEU 134 CO 0.04 0.67 -0.09 0.50 0.09 0.00 0.00 178.44 179.65 1xub h LYS 135 N 1.10 -0.02 -0.89 1.13 3.64 -0.99 -0.47 116.57 120.06 1xub h LYS 135 Ca 0.31 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.68 1xub h LYS 135 Cb -0.10 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.68 1xub h LYS 135 CO -0.08 -0.01 0.51 0.00 -2.27 0.00 0.00 179.45 177.60 1xub h ALA 136 N 1.25 1.21 0.00 5.00 0.00 -0.60 -1.77 119.26 124.36 1xub h ALA 136 Ca 0.14 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1xub h ALA 136 Cb 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1xub h ALA 136 CO -0.31 0.65 0.00 -0.07 0.00 0.00 0.00 179.25 179.52 1xub h LEU 137 N 1.24 0.00 0.00 0.00 3.38 -0.56 0.57 115.31 119.94 1xub h LEU 137 Ca 0.32 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.29 1xub h LEU 137 Cb -0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1xub h LEU 137 CO -0.05 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.09 1xub n GLY 138 N 0.67 0.63 3.35 0.83 0.00 -0.25 -4.28 105.19 106.16 1xub n GLY 138 Ca 0.04 -0.69 -0.18 0.00 0.00 0.00 0.00 46.02 45.19 1xub n GLY 138 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1xub s ILE 139 N -2.00 1.11 -0.04 -0.61 -4.36 -0.82 -5.02 121.20 109.46 1xub s ILE 139 Ca 0.00 -2.04 0.11 0.00 -0.26 0.00 0.00 60.65 58.46 1xub s ILE 139 Cb 0.00 -2.41 -0.23 0.00 1.25 0.00 0.00 42.46 41.07 1xub s ILE 139 CO 0.00 -0.28 0.68 0.28 0.24 0.00 0.00 174.94 175.85 1xub h SER 140 N 2.41 0.03 -5.01 4.36 0.02 -1.98 -3.37 113.55 110.02 1xub h SER 140 Ca -0.39 -0.07 -0.03 0.00 -0.84 0.00 0.00 61.79 60.47 1xub h SER 140 Cb 1.23 -0.01 -0.13 0.00 0.14 0.00 0.00 62.40 63.63 1xub h SER 140 CO 0.65 1.06 0.18 -1.81 -1.14 0.00 0.00 176.83 175.78 1xub s ASP 141 N -6.19 -0.55 0.34 3.07 1.01 -1.26 -5.00 116.67 108.09 1xub s ASP 141 Ca -0.06 0.02 -0.01 0.00 0.71 0.00 0.00 52.55 53.22 1xub s ASP 141 Cb 0.08 0.58 -0.04 0.00 1.01 0.00 0.00 42.92 44.56 1xub s ASP 141 CO 0.82 -0.94 0.56 -0.55 0.21 0.00 0.00 175.17 175.27 1xub s SER 142 N -2.65 6.32 -0.00 0.27 0.15 -1.26 -4.95 113.70 111.57 1xub s SER 142 Ca 0.00 0.51 -0.02 0.00 0.70 0.00 0.00 55.95 57.14 1xub s SER 142 Cb -0.01 -2.06 -0.01 0.00 -1.71 0.00 0.00 66.02 62.23 1xub s SER 142 CO -0.11 -0.29 0.44 0.71 1.20 0.00 0.00 173.24 175.19 1xub h THR 143 N 0.83 0.00 -3.06 6.45 1.35 -1.60 -3.48 112.91 113.40 1xub h THR 143 Ca -0.49 -0.08 -0.46 0.00 -0.55 0.00 0.00 66.41 64.82 1xub h THR 143 Cb 1.21 0.00 0.04 0.00 -1.73 0.00 0.00 68.15 67.67 1xub h THR 143 CO 0.62 0.00 0.01 -0.36 -0.25 0.00 0.00 175.52 175.54 1xub s PHE 144 N -2.03 3.20 0.32 4.73 0.08 -1.26 -5.01 117.98 118.01 1xub s PHE 144 Ca -0.01 0.36 -0.28 0.00 0.12 0.00 0.00 56.93 57.12 1xub s PHE 144 Cb 0.00 -2.51 -0.13 0.00 -0.57 0.00 0.00 43.02 39.82 1xub s PHE 144 CO 0.03 -0.57 1.23 -2.30 -0.10 0.00 0.00 175.22 173.51 1xub n PRO 145 N -2.29 1.93 -2.71 0.24 -0.02 -1.26 -4.60 135.00 126.30 1xub n PRO 145 Ca 0.03 0.68 -0.42 0.00 -2.02 0.00 0.00 63.50 61.77 1xub n PRO 145 Cb 0.58 -2.21 -0.03 0.00 -0.02 0.00 0.00 33.50 31.81 1xub n PRO 145 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1xub s ILE 146 N -1.01 4.05 0.14 4.25 1.01 -1.26 -4.87 121.20 123.50 1xub s ILE 146 Ca 0.57 0.10 0.11 0.00 0.00 0.00 0.00 60.65 61.43 1xub s ILE 146 Cb -0.61 -4.78 -0.04 0.00 0.01 0.00 0.00 42.46 37.05 1xub s ILE 146 CO 0.61 -1.60 -0.26 -1.61 0.00 0.00 0.00 174.94 172.08 1xub s GLU 147 N 4.83 1.40 -0.13 2.79 2.02 -1.25 -1.90 118.70 126.46 1xub s GLU 147 Ca 0.30 -1.37 0.01 0.00 0.02 0.00 0.00 54.97 53.93 1xub s GLU 147 Cb -0.12 -1.86 -0.01 0.00 0.10 0.00 0.00 34.13 32.24 1xub s GLU 147 CO 0.14 0.43 -0.16 -1.50 0.02 0.00 0.00 175.26 174.19 1xub s ILE 148 N -1.16 2.73 0.04 -1.63 2.07 0.40 -1.54 121.20 122.11 1xub s ILE 148 Ca 0.15 -0.77 0.04 0.00 -1.41 0.00 0.00 60.65 58.65 1xub s ILE 148 Cb -0.10 -2.13 -0.04 0.00 0.13 0.00 0.00 42.46 40.33 1xub s ILE 148 CO 0.06 0.53 -0.03 -0.31 -1.91 0.00 0.00 174.94 173.29 1xub s TYR 149 N 0.46 2.96 -0.08 3.50 2.02 0.12 -1.67 117.35 124.66 1xub s TYR 149 Ca -0.11 -0.01 0.01 0.00 -0.37 0.00 0.00 57.07 56.58 1xub s TYR 149 Cb -0.16 -1.58 0.02 0.00 -0.40 0.00 0.00 41.96 39.83 1xub s TYR 149 CO 0.05 0.44 -0.10 -1.58 -1.57 0.00 0.00 175.55 172.79 1xub s HIS 150 N -1.16 1.44 0.00 2.71 5.65 0.64 -0.44 115.29 124.13 1xub s HIS 150 Ca 0.21 -0.60 0.19 0.00 0.25 0.00 0.00 55.06 55.11 1xub s HIS 150 Cb -0.11 -1.11 0.31 0.00 -1.18 0.00 0.00 32.58 30.49 1xub s HIS 150 CO 0.13 -0.36 1.12 0.27 -0.65 0.00 0.00 174.74 175.25 1xub n ASN 151 N 4.21 0.71 0.00 9.88 0.23 -1.26 -1.52 115.26 127.51 1xub n ASN 151 Ca -0.20 -1.99 0.00 0.00 -0.53 0.00 0.00 54.58 51.86 1xub n ASN 151 Cb 0.51 -0.26 0.00 0.00 -2.08 0.00 0.00 39.78 37.95 1xub n ASN 151 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1xub n GLY 152 N 0.37 2.18 3.77 4.83 0.00 -1.26 -4.89 105.19 110.18 1xub n GLY 152 Ca 0.04 -0.61 -0.29 0.00 0.00 0.00 0.00 46.02 45.16 1xub n GLY 152 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1xub s PRO 153 N 0.00 0.63 -0.04 1.61 0.04 -1.26 -5.06 135.00 130.92 1xub s PRO 153 Ca 0.00 0.15 0.07 0.00 0.04 0.00 0.00 61.00 61.26 1xub s PRO 153 Cb 0.00 -1.79 -0.02 0.00 0.04 0.00 0.00 34.50 32.73 1xub s PRO 153 CO 0.00 -2.52 -0.25 1.03 0.04 0.00 0.00 177.00 175.30 1xub s ARG 154 N -5.36 2.26 -0.04 4.56 0.52 -1.26 -4.33 118.95 115.30 1xub s ARG 154 Ca 0.66 -0.90 0.04 0.00 -0.52 0.00 0.00 55.73 55.01 1xub s ARG 154 Cb -0.13 -2.06 -0.00 0.00 0.52 0.00 0.00 34.95 33.28 1xub s ARG 154 CO 0.54 0.47 -0.17 -1.01 0.02 0.00 0.00 175.30 175.15 1xub s HIS 155 N -0.40 1.66 -0.08 -0.53 3.76 0.42 -0.88 115.29 119.24 1xub s HIS 155 Ca 0.04 -0.48 -0.03 0.00 -0.15 0.00 0.00 55.06 54.43 1xub s HIS 155 Cb -0.12 -1.13 -0.04 0.00 1.11 0.00 0.00 32.58 32.41 1xub s HIS 155 CO 0.01 -0.17 0.06 0.08 -0.85 0.00 0.00 174.74 173.87 1xub s VAL 156 N 0.08 4.78 -0.10 -0.90 1.01 -0.00 0.13 120.40 125.40 1xub s VAL 156 Ca -0.04 -0.12 0.03 0.00 0.00 0.00 0.00 61.98 61.84 1xub s VAL 156 Cb -0.12 -3.07 -0.01 0.00 0.00 0.00 0.00 36.38 33.19 1xub s VAL 156 CO 0.02 0.57 -0.20 -0.36 0.00 0.00 0.00 175.10 175.13 1xub s PHE 157 N -0.98 2.64 -0.12 5.22 0.08 -0.59 -0.40 117.98 123.83 1xub s PHE 157 Ca 0.15 -0.81 0.01 0.00 0.12 0.00 0.00 56.93 56.41 1xub s PHE 157 Cb -0.12 -1.74 0.02 0.00 -0.57 0.00 0.00 43.02 40.61 1xub s PHE 157 CO 0.05 -0.29 -0.15 0.08 -0.10 0.00 0.00 175.22 174.81 1xub s VAL 158 N 0.22 1.54 -0.07 -0.44 1.01 -0.27 -3.86 120.40 118.53 1xub s VAL 158 Ca -0.13 -0.66 -0.11 0.00 0.00 0.00 0.00 61.98 61.09 1xub s VAL 158 Cb -0.16 -1.42 -0.05 0.00 0.00 0.00 0.00 36.38 34.75 1xub s VAL 158 CO 0.07 0.45 0.26 -0.83 0.00 0.00 0.00 175.10 175.05 1xub s GLY 159 N 1.08 2.30 0.12 4.51 0.00 -1.26 -1.40 107.32 112.67 1xub s GLY 159 Ca -0.04 -0.45 0.07 0.00 0.00 0.00 0.00 44.72 44.29 1xub s GLY 159 CO -0.03 -0.11 -0.05 1.08 0.00 0.00 0.00 173.10 173.98 1xub s LEU 160 N -0.96 3.20 0.00 0.66 2.01 0.38 -1.46 118.68 122.52 1xub s LEU 160 Ca 0.19 -0.36 0.29 0.00 0.01 0.00 0.00 54.13 54.26 1xub s LEU 160 Cb -0.14 -1.94 1.27 0.00 0.01 0.00 0.00 46.19 45.39 1xub s LEU 160 CO 0.08 0.15 1.89 -0.81 1.01 0.00 0.00 176.35 178.66 1xub n PRO 161 N 0.41 0.63 -3.45 1.29 -0.04 -1.26 -4.54 135.00 128.04 1xub n PRO 161 Ca -0.12 -0.19 -0.11 0.00 -0.04 0.00 0.00 63.50 63.05 1xub n PRO 161 Cb 0.53 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.47 1xub n PRO 161 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1xub s SER 162 N -2.50 -0.50 0.41 3.54 1.04 -1.26 -4.92 113.70 109.51 1xub s SER 162 Ca 0.29 0.01 0.10 0.00 0.48 0.00 0.00 55.95 56.82 1xub s SER 162 Cb 0.20 0.52 0.86 0.00 0.10 0.00 0.00 66.02 67.70 1xub s SER 162 CO 0.48 -0.84 1.97 0.40 0.98 0.00 0.00 173.24 176.23 1xub h ILE 163 N 2.01 1.14 -0.55 -1.02 2.04 -1.88 -2.13 117.51 117.12 1xub h ILE 163 Ca -0.30 -0.57 -0.06 0.00 1.00 0.00 0.00 64.86 64.93 1xub h ILE 163 Cb 1.28 1.05 -0.02 0.00 -0.74 0.00 0.00 36.82 38.39 1xub h ILE 163 CO 0.35 0.19 0.10 0.44 0.00 0.00 0.00 178.15 179.23 1xub h ASP 164 N 0.26 0.86 -0.54 1.72 3.32 -1.99 -0.86 116.42 119.20 1xub h ASP 164 Ca 0.06 -0.26 -0.05 0.00 0.02 0.00 0.00 57.03 56.81 1xub h ASP 164 Cb 0.24 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.54 1xub h ASP 164 CO 0.01 0.90 0.16 0.00 -1.72 0.00 0.00 179.24 178.59 1xub h ALA 165 N 1.00 1.19 0.01 3.45 0.00 -1.86 -0.89 119.26 122.16 1xub h ALA 165 Ca 0.17 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1xub h ALA 165 Cb 0.40 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1xub h ALA 165 CO 0.01 0.56 -0.00 1.25 0.00 0.00 0.00 179.25 181.06 1xub h LEU 166 N 0.86 -0.01 -1.67 0.00 5.85 -0.74 -2.82 115.31 116.78 1xub h LEU 166 Ca 0.19 -0.01 0.07 0.00 0.84 0.00 0.00 57.88 58.96 1xub h LEU 166 Cb 0.27 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 1xub h LEU 166 CO -0.01 0.01 0.33 0.28 -0.34 0.00 0.00 178.44 178.71 1xub h SER 167 N -0.03 0.35 1.18 1.25 0.02 -0.85 -2.68 113.55 112.79 1xub h SER 167 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1xub h SER 167 Cb 0.02 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.49 1xub h SER 167 CO 0.00 0.23 0.00 0.00 -1.14 0.00 0.00 176.83 175.92 1xub h ALA 168 N 1.74 1.00 -2.12 3.77 0.00 -0.92 -3.46 119.26 119.27 1xub h ALA 168 Ca 0.22 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 54.52 1xub h ALA 168 Cb 0.35 0.00 0.07 0.00 0.00 0.00 0.00 17.79 18.21 1xub h ALA 168 CO -0.05 0.00 0.57 1.28 0.00 0.00 0.00 179.25 181.05 1xub n LEU 169 N -2.55 2.61 -3.64 0.00 4.77 -1.01 -4.96 117.00 112.22 1xub n LEU 169 Ca 0.03 1.12 -0.28 0.00 -0.03 0.00 0.00 56.01 56.85 1xub n LEU 169 Cb 0.34 -1.36 -0.11 0.00 -2.33 0.00 0.00 43.42 39.96 1xub n LEU 169 CO 0.26 -0.67 -0.21 -1.00 -1.33 0.00 0.00 177.39 174.45 1xub s HIS 170 N 0.22 2.09 0.70 -1.77 3.76 -1.26 -5.10 115.29 113.93 1xub s HIS 170 Ca 0.74 -2.65 -0.15 0.00 -0.15 0.00 0.00 55.06 52.85 1xub s HIS 170 Cb -0.73 -1.73 0.02 0.00 1.11 0.00 0.00 32.58 31.25 1xub s HIS 170 CO 0.47 -0.73 1.16 -2.14 -0.85 0.00 0.00 174.74 172.65 1xub s PRO 171 N -0.32 2.42 -0.72 8.40 0.02 -1.26 -4.78 135.00 138.76 1xub s PRO 171 Ca 0.26 1.56 -0.25 0.00 0.02 0.00 0.00 61.00 62.59 1xub s PRO 171 Cb -0.07 -1.89 0.04 0.00 0.02 0.00 0.00 34.50 32.61 1xub s PRO 171 CO -0.13 -1.58 1.18 0.34 -0.33 0.00 0.00 177.00 176.47 1xub s ASP 172 N -2.34 6.17 0.36 2.53 -1.08 0.19 -4.88 116.67 117.62 1xub s ASP 172 Ca 0.70 -0.66 0.08 0.00 -0.52 0.00 0.00 52.55 52.16 1xub s ASP 172 Cb -0.24 -2.51 0.68 0.00 -1.46 0.00 0.00 42.92 39.39 1xub s ASP 172 CO 0.44 -1.70 1.86 0.45 0.52 0.00 0.00 175.17 176.74 1xub h HIS 173 N 9.86 0.29 -0.90 -5.34 3.86 -1.93 -1.37 115.15 119.62 1xub h HIS 173 Ca -0.27 -0.04 0.01 0.00 -1.16 0.00 0.00 60.37 58.91 1xub h HIS 173 Cb 1.06 -0.08 -0.05 0.00 1.06 0.00 0.00 27.41 29.40 1xub h HIS 173 CO 1.08 0.45 0.60 -0.09 0.86 0.00 0.00 177.93 180.82 1xub h ARG 174 N 0.25 1.17 -0.14 2.45 2.43 -1.97 -2.16 114.38 116.42 1xub h ARG 174 Ca 0.05 -0.07 -0.11 0.00 -0.81 0.00 0.00 59.98 59.04 1xub h ARG 174 Cb 0.48 -0.26 -0.01 0.00 -0.42 0.00 0.00 29.97 29.75 1xub h ARG 174 CO 0.03 0.78 -0.39 0.00 -1.51 0.00 0.00 179.97 178.88 1xub h ALA 175 N 1.34 1.09 0.00 2.80 0.00 -1.81 -2.11 119.26 120.57 1xub h ALA 175 Ca 0.34 -0.40 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 1xub h ALA 175 Cb -0.11 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 1xub h ALA 175 CO -0.08 0.58 -0.10 -0.07 0.00 0.00 0.00 179.25 179.58 1xub h LEU 176 N 0.25 0.00 -1.77 0.00 3.38 -0.96 -2.61 115.31 113.59 1xub h LEU 176 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1xub h LEU 176 Cb 0.80 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.55 1xub h LEU 176 CO 0.06 0.10 0.00 0.77 0.09 0.00 0.00 178.44 179.46 1xub h SER 177 N 0.00 0.00 0.35 -0.43 4.64 -0.72 -1.00 113.55 116.38 1xub h SER 177 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1xub h SER 177 Cb 0.60 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.69 1xub h SER 177 CO 0.01 0.00 0.00 0.59 -0.87 0.00 0.00 176.83 176.56 1xub n ASN 178 N -2.58 0.00 -4.29 4.97 3.02 -0.98 -4.49 115.26 110.91 1xub n ASN 178 Ca -0.01 -0.16 -0.44 0.00 -0.03 0.00 0.00 54.58 53.94 1xub n ASN 178 Cb 0.10 -0.23 -0.07 0.00 -0.61 0.00 0.00 39.78 38.97 1xub n ASN 178 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1xub s PHE 179 N -2.47 3.30 0.19 3.10 0.08 -0.38 -5.05 117.98 116.75 1xub s PHE 179 Ca 0.24 -1.40 -0.14 0.00 0.12 0.00 0.00 56.93 55.74 1xub s PHE 179 Cb 0.15 -3.54 -0.07 0.00 -0.57 0.00 0.00 43.02 38.99 1xub s PHE 179 CO 0.33 -0.96 0.60 -1.01 -0.10 0.00 0.00 175.22 174.08 1xub s HIS 180 N 1.53 3.56 -1.19 0.36 3.76 -1.26 -4.34 115.29 117.70 1xub s HIS 180 Ca 0.04 1.10 -0.07 0.00 -0.15 0.00 0.00 55.06 55.97 1xub s HIS 180 Cb -0.27 -2.41 0.01 0.00 1.11 0.00 0.00 32.58 31.02 1xub s HIS 180 CO 0.03 0.35 1.04 -0.25 -0.85 0.00 0.00 174.74 175.06 1xub n ASP 181 N 0.51 -5.65 -3.55 1.40 8.00 -1.26 -4.94 116.55 111.04 1xub n ASP 181 Ca -0.03 -0.48 -0.08 0.00 0.71 0.00 0.00 54.79 54.91 1xub n ASP 181 Cb 0.52 -4.51 -0.02 0.00 -0.02 0.00 0.00 41.12 37.09 1xub n ASP 181 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1xub s MET 182 N -6.11 0.98 0.06 -1.24 0.23 -1.26 -4.24 119.30 107.72 1xub s MET 182 Ca 0.49 -0.41 0.08 0.00 -1.03 0.00 0.00 55.69 54.81 1xub s MET 182 Cb -0.22 0.42 -0.03 0.00 -1.53 0.00 0.00 34.83 33.47 1xub s MET 182 CO 0.64 -0.43 -0.20 0.00 -2.03 0.00 0.00 175.02 173.00 1xub s ALA 183 N -3.25 2.56 -0.32 3.16 0.00 -0.06 -4.44 121.76 119.40 1xub s ALA 183 Ca 0.06 -1.24 -0.10 0.00 0.00 0.00 0.00 51.96 50.68 1xub s ALA 183 Cb -0.01 -0.67 -0.00 0.00 0.00 0.00 0.00 23.12 22.43 1xub s ALA 183 CO -0.07 0.57 0.16 0.42 0.00 0.00 0.00 175.76 176.84 1xub s ILE 184 N -0.95 4.56 -0.29 0.00 -1.09 -0.08 -0.82 121.20 122.53 1xub s ILE 184 Ca 0.15 -0.51 -0.03 0.00 -2.23 0.00 0.00 60.65 58.03 1xub s ILE 184 Cb -0.10 -3.36 0.03 0.00 -1.58 0.00 0.00 42.46 37.45 1xub s ILE 184 CO 0.06 0.02 0.01 0.20 -1.23 0.00 0.00 174.94 173.99 1xub s ASN 185 N 1.60 4.81 -0.13 3.58 0.01 0.47 -1.03 114.94 124.24 1xub s ASN 185 Ca 0.04 -1.03 -0.08 0.00 -0.71 0.00 0.00 52.86 51.08 1xub s ASN 185 Cb -0.17 -1.75 -0.04 0.00 0.41 0.00 0.00 41.25 39.69 1xub s ASN 185 CO 0.06 -0.22 0.15 0.00 -1.51 0.00 0.00 177.10 175.58 1xub s PHE 187 N -0.78 0.31 0.08 0.00 -0.12 -0.49 -0.76 117.98 116.22 1xub s PHE 187 Ca 0.14 -0.71 -0.23 0.00 -0.05 0.00 0.00 56.93 56.08 1xub s PHE 187 Cb -0.12 -0.22 0.06 0.00 -0.63 0.00 0.00 43.02 42.11 1xub s PHE 187 CO 0.03 -0.39 0.56 0.00 -0.05 0.00 0.00 175.22 175.38 1xub s ALA 188 N -3.16 -1.46 0.00 1.99 0.00 -0.46 -0.47 121.76 118.20 1xub s ALA 188 Ca -0.00 0.61 0.00 0.00 0.00 0.00 0.00 51.96 52.57 1xub s ALA 188 Cb 0.02 0.54 0.00 0.00 0.00 0.00 0.00 23.12 23.69 1xub s ALA 188 CO -0.07 -0.60 0.00 0.41 0.00 0.00 0.00 175.76 175.50 1xub n GLY 189 N 0.13 0.05 3.60 0.00 0.00 -1.26 -0.45 105.19 107.25 1xub n GLY 189 Ca -0.18 -1.34 -0.10 0.00 0.00 0.00 0.00 46.02 44.41 1xub n GLY 189 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xub s ALA 190 N -1.00 -1.96 0.00 4.61 0.00 -0.80 -5.00 121.76 117.62 1xub s ALA 190 Ca 0.00 1.69 0.00 0.00 0.00 0.00 0.00 51.96 53.65 1xub s ALA 190 Cb 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 23.12 22.12 1xub s ALA 190 CO 0.00 -0.28 0.00 0.41 0.00 0.00 0.00 175.76 175.89 1xub n GLY 191 N 1.24 2.65 0.16 0.00 0.00 -1.26 -1.99 105.19 106.00 1xub n GLY 191 Ca -0.11 -0.27 0.05 0.00 0.00 0.00 0.00 46.02 45.70 1xub n GLY 191 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1xub h ARG 192 N 0.00 0.00 -5.08 1.61 2.43 -1.92 -3.46 114.38 107.96 1xub h ARG 192 Ca 0.00 0.00 -0.66 0.00 -0.81 0.00 0.00 59.98 58.51 1xub h ARG 192 Cb 0.00 0.00 -0.31 0.00 -0.42 0.00 0.00 29.97 29.24 1xub h ARG 192 CO 0.00 0.36 -0.79 1.03 -1.51 0.00 0.00 179.97 179.06 1xub s ARG 193 N -3.05 3.20 0.14 0.20 0.52 -0.84 -0.57 118.95 118.55 1xub s ARG 193 Ca 0.05 -0.73 0.07 0.00 -0.52 0.00 0.00 55.73 54.60 1xub s ARG 193 Cb 0.07 -2.75 -0.04 0.00 0.52 0.00 0.00 34.95 32.75 1xub s ARG 193 CO 0.72 -0.13 -0.16 -1.58 0.02 0.00 0.00 175.30 174.17 1xub s TRP 194 N 1.21 1.57 0.02 -0.53 0.52 -0.17 -1.90 118.94 119.66 1xub s TRP 194 Ca 0.02 -0.52 0.08 0.00 0.02 0.00 0.00 56.10 55.70 1xub s TRP 194 Cb -0.14 -0.81 -0.03 0.00 -1.15 0.00 0.00 33.47 31.34 1xub s TRP 194 CO -0.06 0.21 -0.22 1.03 0.02 0.00 0.00 176.95 177.94 1xub s ARG 195 N -2.68 2.04 0.23 4.98 1.81 0.40 -0.78 118.95 124.95 1xub s ARG 195 Ca 0.11 -0.98 0.01 0.00 -1.72 0.00 0.00 55.73 53.15 1xub s ARG 195 Cb -0.05 -2.11 -0.05 0.00 -0.45 0.00 0.00 34.95 32.29 1xub s ARG 195 CO 0.04 0.54 0.08 -1.54 -0.68 0.00 0.00 175.30 173.74 1xub s SER 196 N -1.11 1.04 -0.01 0.23 1.04 -0.42 -1.35 113.70 113.11 1xub s SER 196 Ca 0.12 -1.33 -0.00 0.00 0.48 0.00 0.00 55.95 55.22 1xub s SER 196 Cb -0.10 0.18 0.01 0.00 0.10 0.00 0.00 66.02 66.21 1xub s SER 196 CO 0.02 -0.71 0.02 -0.13 0.98 0.00 0.00 173.24 173.42 1xub s ARG 197 N -4.02 0.01 -0.04 4.02 0.52 0.06 -3.98 118.95 115.52 1xub s ARG 197 Ca 0.34 0.04 0.03 0.00 -0.52 0.00 0.00 55.73 55.63 1xub s ARG 197 Cb 0.07 -0.03 0.00 0.00 0.52 0.00 0.00 34.95 35.51 1xub s ARG 197 CO 0.11 -0.03 -0.14 1.41 0.02 0.00 0.00 175.30 176.67 1xub s MET 198 N 0.18 1.51 -0.03 3.54 1.75 -1.26 -0.58 119.30 124.41 1xub s MET 198 Ca -0.01 -0.47 0.04 0.00 -1.25 0.00 0.00 55.69 54.00 1xub s MET 198 Cb -0.02 -1.32 -0.01 0.00 2.84 0.00 0.00 34.83 36.32 1xub s MET 198 CO -0.01 0.16 -0.16 -0.06 -0.65 0.00 0.00 175.02 174.30 1xub s PHE 199 N 0.22 1.58 -0.39 4.11 0.08 -0.20 -1.14 117.98 122.24 1xub s PHE 199 Ca -0.06 -0.40 0.06 0.00 0.12 0.00 0.00 56.93 56.66 1xub s PHE 199 Cb -0.11 -1.05 0.18 0.00 -0.57 0.00 0.00 43.02 41.46 1xub s PHE 199 CO 0.02 -0.11 0.56 0.45 -0.10 0.00 0.00 175.22 176.03 1xub s SER 200 N -0.09 -0.85 0.43 1.36 0.15 -0.27 -0.90 113.70 113.53 1xub s SER 200 Ca -0.00 -0.86 0.12 0.00 0.70 0.00 0.00 55.95 55.91 1xub s SER 200 Cb -0.10 1.62 0.99 0.00 -1.71 0.00 0.00 66.02 66.82 1xub s SER 200 CO 0.01 -0.21 2.00 -0.65 1.20 0.00 0.00 173.24 175.59 1xub h PRO 201 N 7.15 0.43 -0.65 5.44 0.11 -1.85 0.31 132.00 142.94 1xub h PRO 201 Ca 0.04 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 66.08 1xub h PRO 201 Cb 1.15 -0.10 -0.03 0.00 0.11 0.00 0.00 31.00 32.13 1xub h PRO 201 CO 0.13 0.28 0.24 0.00 -0.21 0.00 0.00 178.00 178.45 1xub h ALA 202 N 1.71 1.20 -0.64 -0.75 0.00 -1.78 -1.96 119.26 117.03 1xub h ALA 202 Ca 0.24 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1xub h ALA 202 Cb 0.38 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1xub h ALA 202 CO -0.07 0.58 0.00 0.66 0.00 0.00 0.00 179.25 180.42 1xub n TYR 203 N -4.29 1.34 -2.69 0.00 4.01 -0.82 -4.83 117.16 109.88 1xub n TYR 203 Ca 0.05 -0.59 -0.13 0.00 -0.16 0.00 0.00 57.90 57.07 1xub n TYR 203 Cb 0.19 -0.19 0.02 0.00 -0.31 0.00 0.00 39.34 39.05 1xub n TYR 203 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1xub n GLY 204 N 1.16 -0.05 2.90 2.72 0.00 -0.56 -5.02 105.19 106.34 1xub n GLY 204 Ca 0.25 -0.24 -0.25 0.00 0.00 0.00 0.00 46.02 45.78 1xub n GLY 204 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xub s VAL 205 N -2.91 0.85 0.03 1.61 0.11 -0.01 -5.01 120.40 115.08 1xub s VAL 205 Ca 0.17 -0.22 -0.26 0.00 -2.93 0.00 0.00 61.98 58.75 1xub s VAL 205 Cb -0.08 -0.88 -0.17 0.00 -1.53 0.00 0.00 36.38 33.73 1xub s VAL 205 CO 0.22 0.33 1.38 0.58 -3.33 0.00 0.00 175.10 174.27 1xub h VAL 206 N 6.17 0.70 -2.73 2.04 2.07 -1.91 -0.70 116.25 121.89 1xub h VAL 206 Ca -0.29 -0.43 -0.13 0.00 0.82 0.00 0.00 66.70 66.67 1xub h VAL 206 Cb 1.14 0.93 -0.27 0.00 -1.52 0.00 0.00 31.29 31.57 1xub h VAL 206 CO 0.40 0.09 -0.33 -0.70 0.02 0.00 0.00 177.57 177.04 1xub s GLU 207 N -5.11 0.36 0.39 1.57 2.12 -1.26 -4.26 118.70 112.51 1xub s GLU 207 Ca -0.15 0.72 -0.06 0.00 0.36 0.00 0.00 54.97 55.84 1xub s GLU 207 Cb 0.03 -0.02 -0.05 0.00 0.26 0.00 0.00 34.13 34.35 1xub s GLU 207 CO 0.58 -0.15 0.69 0.34 -0.54 0.00 0.00 175.26 176.18 1xub s ASP 208 N 1.28 6.40 -0.11 -1.70 2.15 -0.29 -5.01 116.67 119.39 1xub s ASP 208 Ca -0.09 0.89 -0.05 0.00 0.43 0.00 0.00 52.55 53.73 1xub s ASP 208 Cb -0.08 -2.22 -0.04 0.00 -0.30 0.00 0.00 42.92 40.27 1xub s ASP 208 CO -0.11 -0.38 0.07 0.00 -0.17 0.00 0.00 175.17 174.58 1xub h ALA 209 N 1.02 0.01 -3.17 3.66 0.00 -1.89 -3.38 119.26 115.51 1xub h ALA 209 Ca -0.47 -0.17 -0.43 0.00 0.00 0.00 0.00 54.91 53.83 1xub h ALA 209 Cb 1.20 0.09 -0.40 0.00 0.00 0.00 0.00 17.79 18.68 1xub h ALA 209 CO 0.64 0.09 -0.75 0.00 0.00 0.00 0.00 179.25 179.23 1xub s ALA 210 N -2.53 0.43 -1.03 0.00 0.00 -1.26 -3.36 121.76 114.01 1xub s ALA 210 Ca -0.05 -0.17 -0.11 0.00 0.00 0.00 0.00 51.96 51.63 1xub s ALA 210 Cb 0.00 -0.89 0.25 0.00 0.00 0.00 0.00 23.12 22.47 1xub s ALA 210 CO 0.13 -0.90 1.04 0.99 0.00 0.00 0.00 175.76 177.02 1xub s THR 211 N 2.11 5.76 0.34 0.00 2.01 -1.26 -4.73 115.64 119.87 1xub s THR 211 Ca 0.03 -3.00 0.02 0.00 0.31 0.00 0.00 61.69 59.05 1xub s THR 211 Cb -0.15 -4.60 0.25 0.00 0.01 0.00 0.00 72.50 68.01 1xub s THR 211 CO -0.07 -1.19 1.99 1.23 -0.69 0.00 0.00 174.62 175.89 1xub h GLY 212 N 7.42 0.88 1.76 4.40 0.00 -1.97 -0.78 103.07 114.77 1xub h GLY 212 Ca 0.17 -0.35 0.00 0.00 0.00 0.00 0.00 47.33 47.15 1xub h GLY 212 CO 0.96 0.34 0.00 -1.14 0.00 0.00 0.00 176.54 176.70 1xub n SER 213 N -4.41 0.00 0.02 0.19 3.41 -1.26 -2.64 113.62 108.93 1xub n SER 213 Ca 0.06 0.18 0.11 0.00 -0.26 0.00 0.00 58.87 58.97 1xub n SER 213 Cb 0.07 -0.38 0.05 0.00 -0.26 0.00 0.00 64.21 63.69 1xub n SER 213 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1xub n ALA 214 N -1.38 3.54 -0.05 7.33 0.00 -0.32 -4.41 120.51 125.22 1xub n ALA 214 Ca 0.09 -0.41 -0.12 0.00 0.00 0.00 0.00 53.44 53.00 1xub n ALA 214 Cb 0.23 -0.99 -0.06 0.00 0.00 0.00 0.00 19.45 18.63 1xub n ALA 214 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xub h ALA 215 N 2.67 0.22 0.34 0.00 0.00 -1.33 -0.54 119.26 120.61 1xub h ALA 215 Ca 0.00 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 1xub h ALA 215 Cb 0.67 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 1xub h ALA 215 CO 0.00 -0.00 -0.31 0.78 0.00 0.00 0.00 179.25 179.72 1xub h GLY 216 N -0.00 -0.72 0.01 0.00 0.00 -1.79 -2.03 103.07 98.53 1xub h GLY 216 Ca 0.04 0.35 0.18 0.00 0.00 0.00 0.00 47.33 47.90 1xub h GLY 216 CO 0.02 -0.27 0.39 -2.55 0.00 0.00 0.00 176.54 174.13 1xub h PRO 217 N -0.67 0.47 -0.80 4.80 0.11 -1.76 -2.01 132.00 132.15 1xub h PRO 217 Ca -0.02 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 66.03 1xub h PRO 217 Cb 0.60 -0.11 -0.04 0.00 0.11 0.00 0.00 31.00 31.56 1xub h PRO 217 CO -0.04 0.31 0.37 1.25 -0.21 0.00 0.00 178.00 179.68 1xub h LEU 218 N 0.49 1.05 -0.45 2.35 5.85 -0.84 0.29 115.31 124.04 1xub h LEU 218 Ca 0.50 -0.14 0.01 0.00 0.84 0.00 0.00 57.88 59.09 1xub h LEU 218 Cb 0.84 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.57 1xub h LEU 218 CO -0.45 0.90 0.29 0.00 -0.34 0.00 0.00 178.44 178.85 1xub h ALA 219 N 1.19 0.57 -0.28 1.25 0.00 -0.72 -0.04 119.26 121.23 1xub h ALA 219 Ca 0.27 -0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.18 1xub h ALA 219 Cb 0.14 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1xub h ALA 219 CO -0.03 0.00 0.13 0.82 0.00 0.00 0.00 179.25 180.17 1xub h ILE 220 N 0.59 0.97 -0.35 0.00 2.04 -0.96 -1.35 117.51 118.46 1xub h ILE 220 Ca 0.17 -0.09 0.03 0.00 1.00 0.00 0.00 64.86 65.96 1xub h ILE 220 Cb -0.05 0.67 -0.03 0.00 -0.74 0.00 0.00 36.82 36.67 1xub h ILE 220 CO -0.05 0.05 0.16 -0.74 0.00 0.00 0.00 178.15 177.58 1xub h HIS 221 N 0.27 0.30 -0.33 1.37 2.76 -0.37 0.72 115.15 119.87 1xub h HIS 221 Ca 0.12 0.01 -0.08 0.00 -2.20 0.00 0.00 60.37 58.23 1xub h HIS 221 Cb 0.05 -0.08 -0.02 0.00 1.55 0.00 0.00 27.41 28.91 1xub h HIS 221 CO -0.11 0.16 -0.13 -0.07 -1.30 0.00 0.00 177.93 176.48 1xub h LEU 222 N 0.34 0.56 -0.12 0.26 3.38 -0.89 -1.85 115.31 116.99 1xub h LEU 222 Ca 0.15 -0.16 -0.08 0.00 0.09 0.00 0.00 57.88 57.88 1xub h LEU 222 Cb 0.07 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.67 1xub h LEU 222 CO -0.11 0.72 -0.26 0.00 0.09 0.00 0.00 178.44 178.88 1xub h ALA 223 N 1.34 0.19 -0.88 1.53 0.00 -0.90 0.91 119.26 121.43 1xub h ALA 223 Ca 0.09 -0.40 0.03 0.00 0.00 0.00 0.00 54.91 54.64 1xub h ALA 223 Cb 0.53 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.25 1xub h ALA 223 CO 0.03 0.18 0.58 0.00 0.00 0.00 0.00 179.25 180.04 1xub h ARG 224 N -0.05 1.09 -0.63 0.00 3.08 -0.78 -2.23 114.38 114.86 1xub h ARG 224 Ca 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 59.99 1xub h ARG 224 Cb 0.85 -0.25 0.00 0.00 0.08 0.00 0.00 29.97 30.66 1xub h ARG 224 CO 0.06 0.72 0.00 0.72 -1.07 0.00 0.00 179.97 180.40 1xub n HIS 225 N -4.44 1.14 -0.90 3.04 8.25 -0.71 -4.93 115.22 116.68 1xub n HIS 225 Ca 0.11 -0.44 0.00 0.00 -0.26 0.00 0.00 57.72 57.13 1xub n HIS 225 Cb 0.09 -0.23 0.00 0.00 1.12 0.00 0.00 29.99 30.97 1xub n HIS 225 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1xub n GLY 226 N 0.81 0.54 0.09 -1.41 0.00 -0.84 -4.91 105.19 99.47 1xub n GLY 226 Ca 0.19 -0.08 -0.03 0.00 0.00 0.00 0.00 46.02 46.10 1xub n GLY 226 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1xub h GLN 227 N 1.21 0.00 -4.88 1.61 1.08 -1.08 -3.47 115.11 109.58 1xub h GLN 227 Ca 0.00 0.00 -0.41 0.00 -1.45 0.00 0.00 58.65 56.79 1xub h GLN 227 Cb 0.00 0.00 -0.14 0.00 -0.05 0.00 0.00 27.48 27.29 1xub h GLN 227 CO 0.00 0.48 -0.56 0.96 -0.95 0.00 0.00 178.83 178.76 1xub s ILE 228 N -2.81 0.35 0.22 2.54 -4.36 -1.14 -4.48 121.20 111.52 1xub s ILE 228 Ca -0.02 -2.00 0.00 0.00 -0.26 0.00 0.00 60.65 58.38 1xub s ILE 228 Cb 0.08 -2.52 -0.04 0.00 1.25 0.00 0.00 42.46 41.23 1xub s ILE 228 CO 0.80 0.00 0.40 -1.61 0.24 0.00 0.00 174.94 174.77 1xub s GLU 229 N -3.84 3.50 0.24 0.37 2.02 -1.26 -4.10 118.70 115.63 1xub s GLU 229 Ca 0.36 -0.42 -0.31 0.00 0.02 0.00 0.00 54.97 54.62 1xub s GLU 229 Cb 0.05 -2.84 -0.14 0.00 0.10 0.00 0.00 34.13 31.31 1xub s GLU 229 CO 0.17 0.39 1.37 1.19 0.02 0.00 0.00 175.26 178.40 1xub n PHE 230 N -0.88 2.07 -0.16 1.61 3.72 -1.26 -2.02 117.46 120.55 1xub n PHE 230 Ca -0.05 0.47 0.00 0.00 -0.05 0.00 0.00 57.45 57.81 1xub n PHE 230 Cb 0.54 -2.44 0.00 0.00 -0.94 0.00 0.00 39.48 36.65 1xub n PHE 230 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1xub n GLY 231 N 2.05 1.03 3.78 1.37 0.00 0.55 -4.87 105.19 109.09 1xub n GLY 231 Ca 0.11 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.77 1xub n GLY 231 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1xub s GLN 232 N -0.59 4.02 0.42 1.61 -1.52 -0.86 -4.93 119.66 117.81 1xub s GLN 232 Ca 0.00 0.02 -0.22 0.00 -1.95 0.00 0.00 55.36 53.22 1xub s GLN 232 Cb 0.00 -3.34 -0.11 0.00 -0.22 0.00 0.00 33.01 29.34 1xub s GLN 232 CO 0.00 0.43 0.96 -1.25 -0.25 0.00 0.00 175.29 175.18 1xub s PRO 233 N -0.10 4.25 0.16 2.91 0.04 -1.26 -4.54 135.00 136.46 1xub s PRO 233 Ca 0.15 1.19 0.11 0.00 0.04 0.00 0.00 61.00 62.49 1xub s PRO 233 Cb -0.13 -2.28 -0.04 0.00 0.04 0.00 0.00 34.50 32.09 1xub s PRO 233 CO 0.04 -0.02 -0.23 0.14 0.04 0.00 0.00 177.00 176.97 1xub s VAL 234 N -2.05 2.18 -0.21 -0.36 -7.23 -0.02 -4.80 120.40 107.90 1xub s VAL 234 Ca 0.60 -1.90 -0.08 0.00 -1.81 0.00 0.00 61.98 58.80 1xub s VAL 234 Cb -0.12 -1.99 -0.04 0.00 0.56 0.00 0.00 36.38 34.79 1xub s VAL 234 CO 0.16 -0.09 0.08 -0.70 -0.31 0.00 0.00 175.10 174.23 1xub s GLU 235 N -2.47 3.86 -0.23 4.82 2.12 0.27 -1.42 118.70 125.64 1xub s GLU 235 Ca 0.17 -0.39 0.01 0.00 0.36 0.00 0.00 54.97 55.12 1xub s GLU 235 Cb -0.08 -3.29 0.04 0.00 0.26 0.00 0.00 34.13 31.05 1xub s GLU 235 CO 0.08 0.07 -0.12 0.42 -0.54 0.00 0.00 175.26 175.16 1xub s ILE 236 N 0.94 2.38 -0.27 -3.70 1.01 0.75 -0.99 121.20 121.32 1xub s ILE 236 Ca 0.04 -1.21 -0.10 0.00 0.00 0.00 0.00 60.65 59.38 1xub s ILE 236 Cb -0.14 -2.21 -0.05 0.00 0.01 0.00 0.00 42.46 40.07 1xub s ILE 236 CO 0.03 0.23 0.17 -0.22 0.00 0.00 0.00 174.94 175.14 1xub s LEU 237 N 1.24 3.93 0.19 2.97 2.96 0.04 -0.67 118.68 129.35 1xub s LEU 237 Ca -0.01 -0.03 0.08 0.00 -0.22 0.00 0.00 54.13 53.94 1xub s LEU 237 Cb -0.17 -2.09 -0.04 0.00 0.50 0.00 0.00 46.19 44.39 1xub s LEU 237 CO -0.07 -0.04 -0.15 -1.58 -1.32 0.00 0.00 176.35 173.18 1xub s GLN 238 N 1.69 1.30 0.00 1.98 0.74 -0.19 -1.31 119.66 123.87 1xub s GLN 238 Ca 0.07 -1.52 0.00 0.00 0.05 0.00 0.00 55.36 53.95 1xub s GLN 238 Cb -0.16 -1.15 0.00 0.00 1.10 0.00 0.00 33.01 32.80 1xub s GLN 238 CO 0.09 0.20 0.00 0.41 -0.55 0.00 0.00 175.29 175.45 1xub n GLY 239 N -0.17 0.76 0.33 2.59 0.00 -1.21 -0.94 105.19 106.55 1xub n GLY 239 Ca -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.88 1xub n GLY 239 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1xub h VAL 240 N 0.00 1.25 0.00 1.61 2.07 -1.87 -0.35 116.25 118.96 1xub h VAL 240 Ca 0.00 -0.77 0.00 0.00 0.82 0.00 0.00 66.70 66.75 1xub h VAL 240 Cb 0.00 0.37 0.00 0.00 -1.52 0.00 0.00 31.29 30.14 1xub h VAL 240 CO 0.00 0.31 0.00 -0.33 0.02 0.00 0.00 177.57 177.57 1xub h GLU 241 N 1.06 0.00 -0.57 1.57 3.07 -1.94 -2.49 114.58 115.28 1xub h GLU 241 Ca 0.25 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.11 1xub h GLU 241 Cb 0.19 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.10 1xub h GLU 241 CO -0.02 0.00 0.00 0.44 -1.40 0.00 0.00 179.01 178.03 1xub n ILE 242 N -2.96 0.86 -2.98 3.13 -5.35 -0.92 -4.97 119.36 106.17 1xub n ILE 242 Ca 0.02 -0.93 -0.19 0.00 -0.27 0.00 0.00 62.75 61.37 1xub n ILE 242 Cb 0.34 0.63 0.04 0.00 -1.74 0.00 0.00 39.64 38.91 1xub n ILE 242 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1xub n GLY 243 N 1.40 -0.34 2.42 3.28 0.00 -0.94 -4.94 105.19 106.07 1xub n GLY 243 Ca 0.21 0.02 -0.23 0.00 0.00 0.00 0.00 46.02 46.01 1xub n GLY 243 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xub n ARG 244 N -3.68 1.76 -1.74 1.61 5.12 -0.19 -4.80 116.66 114.75 1xub n ARG 244 Ca -0.08 -3.94 -0.41 0.00 -1.93 0.00 0.00 57.85 51.48 1xub n ARG 244 Cb 0.60 -1.82 0.00 0.00 -1.16 0.00 0.00 32.46 30.07 1xub n ARG 244 CO 0.00 0.00 0.00 -0.35 -1.93 0.00 0.00 177.63 175.35 1xub n PRO 245 N 0.49 2.32 -3.65 5.56 -0.04 -1.22 -3.94 135.00 134.52 1xub n PRO 245 Ca 0.26 0.82 -0.16 0.00 -0.04 0.00 0.00 63.50 64.38 1xub n PRO 245 Cb 0.52 -2.51 -0.15 0.00 -0.04 0.00 0.00 33.50 31.32 1xub n PRO 245 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1xub s SER 246 N -0.30 0.74 -0.25 3.54 0.01 -0.12 -1.32 113.70 116.00 1xub s SER 246 Ca 0.56 0.33 -0.11 0.00 1.31 0.00 0.00 55.95 58.05 1xub s SER 246 Cb -0.51 0.38 -0.05 0.00 0.21 0.00 0.00 66.02 66.05 1xub s SER 246 CO 0.62 -0.25 0.17 -0.76 0.41 0.00 0.00 173.24 173.42 1xub s LEU 247 N 2.32 4.09 -0.07 2.44 1.43 -0.68 -1.02 118.68 127.19 1xub s LEU 247 Ca 0.03 0.08 0.05 0.00 -1.03 0.00 0.00 54.13 53.26 1xub s LEU 247 Cb -0.12 -2.11 -0.01 0.00 0.03 0.00 0.00 46.19 43.97 1xub s LEU 247 CO -0.07 0.03 -0.22 -0.04 0.23 0.00 0.00 176.35 176.29 1xub s MET 248 N 1.24 2.75 -0.14 1.70 -1.94 0.16 -4.60 119.30 118.46 1xub s MET 248 Ca 0.07 -0.84 -0.03 0.00 -1.71 0.00 0.00 55.69 53.18 1xub s MET 248 Cb -0.14 -2.28 -0.03 0.00 2.01 0.00 0.00 34.83 34.39 1xub s MET 248 CO 0.06 0.36 -0.03 -0.06 -0.01 0.00 0.00 175.02 175.34 1xub s PHE 249 N -0.08 3.05 0.03 -0.03 0.08 -0.59 -0.18 117.98 120.26 1xub s PHE 249 Ca -0.05 -0.18 -0.02 0.00 0.12 0.00 0.00 56.93 56.80 1xub s PHE 249 Cb -0.14 -1.93 -0.02 0.00 -0.57 0.00 0.00 43.02 40.36 1xub s PHE 249 CO 0.04 0.07 0.01 0.00 -0.10 0.00 0.00 175.22 175.24 1xub s ALA 250 N 0.12 0.13 -0.20 5.36 0.00 -0.51 -0.84 121.76 125.83 1xub s ALA 250 Ca -0.00 -0.68 -0.18 0.00 0.00 0.00 0.00 51.96 51.09 1xub s ALA 250 Cb -0.13 0.19 0.05 0.00 0.00 0.00 0.00 23.12 23.23 1xub s ALA 250 CO 0.03 -0.24 0.53 0.21 0.00 0.00 0.00 175.76 176.28 1xub s LYS 251 N -2.22 0.61 -0.25 0.00 2.20 -0.33 -0.84 119.74 118.89 1xub s LYS 251 Ca -0.09 0.75 0.00 0.00 -0.36 0.00 0.00 55.97 56.28 1xub s LYS 251 Cb -0.04 0.28 0.04 0.00 -1.51 0.00 0.00 37.83 36.60 1xub s LYS 251 CO -0.03 -0.08 -0.08 0.00 -0.36 0.00 0.00 175.35 174.79 1xub s ALA 252 N 0.37 2.63 0.06 3.13 0.00 -1.26 -0.94 121.76 125.75 1xub s ALA 252 Ca -0.01 -1.59 0.00 0.00 0.00 0.00 0.00 51.96 50.36 1xub s ALA 252 Cb -0.04 -1.64 -0.04 0.00 0.00 0.00 0.00 23.12 21.40 1xub s ALA 252 CO -0.00 -0.97 0.21 -1.21 0.00 0.00 0.00 175.76 173.79 1xub s GLU 253 N 1.23 3.43 0.00 0.00 2.02 -0.07 -0.33 118.70 124.98 1xub s GLU 253 Ca -0.03 -0.45 0.00 0.00 0.02 0.00 0.00 54.97 54.50 1xub s GLU 253 Cb -0.18 -3.03 0.00 0.00 0.10 0.00 0.00 34.13 31.02 1xub s GLU 253 CO -0.05 0.60 0.00 0.41 0.02 0.00 0.00 175.26 176.24 1xub n GLY 254 N 0.25 0.63 3.43 -1.39 0.00 -1.26 -0.86 105.19 105.98 1xub n GLY 254 Ca -0.05 -1.51 -0.10 0.00 0.00 0.00 0.00 46.02 44.36 1xub n GLY 254 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1xub s ARG 255 N 0.00 1.38 0.25 1.61 1.70 -1.00 -4.79 118.95 118.10 1xub s ARG 255 Ca 0.00 -1.37 -0.03 0.00 -0.47 0.00 0.00 55.73 53.86 1xub s ARG 255 Cb 0.00 0.39 0.41 0.00 -0.57 0.00 0.00 34.95 35.19 1xub s ARG 255 CO 0.00 -0.53 1.83 0.00 -1.08 0.00 0.00 175.30 175.52 1xub h ALA 256 N 2.42 1.25 0.00 7.88 0.00 -1.97 -0.58 119.26 128.25 1xub h ALA 256 Ca -0.30 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1xub h ALA 256 Cb 1.25 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.86 1xub h ALA 256 CO 0.43 0.18 0.00 0.93 0.00 0.00 0.00 179.25 180.79 1xub h GLU 257 N 0.89 0.00 -1.58 0.00 3.07 -2.01 -3.38 114.58 111.57 1xub h GLU 257 Ca 0.41 0.00 -0.34 0.00 -0.50 0.00 0.00 59.36 58.94 1xub h GLU 257 Cb 0.34 0.00 -0.25 0.00 -0.84 0.00 0.00 28.75 27.99 1xub h GLU 257 CO -0.23 0.00 -0.70 -1.14 -1.40 0.00 0.00 179.01 175.54 1xub s GLN 258 N -3.14 1.00 0.03 2.33 0.74 -0.28 -5.12 119.66 115.22 1xub s GLN 258 Ca 0.10 -1.50 -0.29 0.00 0.05 0.00 0.00 55.36 53.72 1xub s GLN 258 Cb 0.11 -0.62 -0.04 0.00 1.10 0.00 0.00 33.01 33.56 1xub s GLN 258 CO 0.58 -1.35 0.95 -0.51 -0.55 0.00 0.00 175.29 174.41 1xub s LEU 259 N 0.55 4.41 -0.08 3.68 1.43 -0.88 -2.37 118.68 125.42 1xub s LEU 259 Ca 0.31 1.67 0.18 0.00 -1.03 0.00 0.00 54.13 55.25 1xub s LEU 259 Cb 0.01 -3.54 -0.27 0.00 0.03 0.00 0.00 46.19 42.43 1xub s LEU 259 CO -0.11 -0.19 0.29 0.35 0.23 0.00 0.00 176.35 176.92 1xub n THR 260 N 3.53 0.42 -3.63 5.49 -2.24 -0.04 -4.97 114.28 112.83 1xub n THR 260 Ca 0.04 -0.54 -0.14 0.00 -2.27 0.00 0.00 64.05 61.14 1xub n THR 260 Cb 0.50 -0.14 -0.07 0.00 -2.10 0.00 0.00 70.33 68.52 1xub n THR 260 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 1xub s ARG 261 N -3.00 0.83 -0.32 -0.78 3.52 -1.21 -5.00 118.95 112.99 1xub s ARG 261 Ca -0.07 0.95 0.02 0.00 -0.13 0.00 0.00 55.73 56.50 1xub s ARG 261 Cb 0.10 0.41 0.10 0.00 -1.56 0.00 0.00 34.95 33.99 1xub s ARG 261 CO 0.76 -0.11 0.06 0.08 -0.81 0.00 0.00 175.30 175.29 1xub s VAL 262 N 0.31 1.63 -0.18 7.11 1.01 -1.26 -0.89 120.40 128.14 1xub s VAL 262 Ca -0.00 -1.87 -0.10 0.00 0.00 0.00 0.00 61.98 60.01 1xub s VAL 262 Cb -0.05 -2.19 -0.05 0.00 0.00 0.00 0.00 36.38 34.09 1xub s VAL 262 CO 0.01 -0.60 0.15 -0.70 0.00 0.00 0.00 175.10 173.97 1xub s GLU 263 N 1.24 4.08 -0.03 2.72 2.12 -0.11 -0.35 118.70 128.37 1xub s GLU 263 Ca 0.09 -0.16 0.02 0.00 0.36 0.00 0.00 54.97 55.28 1xub s GLU 263 Cb -0.18 -3.38 0.01 0.00 0.26 0.00 0.00 34.13 30.84 1xub s GLU 263 CO -0.15 0.37 -0.06 0.08 -0.54 0.00 0.00 175.26 174.96 1xub s VAL 264 N 0.15 0.59 0.11 3.70 1.01 -0.48 -1.19 120.40 124.29 1xub s VAL 264 Ca 0.10 -0.22 0.01 0.00 0.00 0.00 0.00 61.98 61.88 1xub s VAL 264 Cb -0.11 -0.57 -0.04 0.00 0.00 0.00 0.00 36.38 35.65 1xub s VAL 264 CO -0.00 0.21 -0.04 -0.94 0.00 0.00 0.00 175.10 174.33 1xub s SER 265 N 0.49 1.01 -0.06 3.32 1.04 -0.02 -0.65 113.70 118.83 1xub s SER 265 Ca -0.07 -1.06 -0.32 0.00 0.48 0.00 0.00 55.95 54.99 1xub s SER 265 Cb -0.10 0.13 0.12 0.00 0.10 0.00 0.00 66.02 66.27 1xub s SER 265 CO 0.00 -0.52 1.26 -0.83 0.98 0.00 0.00 173.24 174.13 1xub s GLY 266 N -3.06 -0.38 0.67 7.32 0.00 -0.71 -1.55 107.32 109.62 1xub s GLY 266 Ca 0.15 0.92 -0.11 0.00 0.00 0.00 0.00 44.72 45.68 1xub s GLY 266 CO -0.03 0.23 1.07 -1.31 0.00 0.00 0.00 173.10 173.06 1xub s ASN 267 N -2.77 5.75 0.05 1.64 0.01 -1.26 -1.49 114.94 116.88 1xub s ASN 267 Ca 0.13 1.25 -0.11 0.00 -0.71 0.00 0.00 52.86 53.42 1xub s ASN 267 Cb 0.03 -2.15 0.01 0.00 0.41 0.00 0.00 41.25 39.55 1xub s ASN 267 CO -0.04 -1.16 0.23 -0.83 -1.51 0.00 0.00 177.10 173.79 1xub s GLY 268 N -4.28 -0.01 -0.00 0.66 0.00 -0.75 -0.01 107.32 102.92 1xub s GLY 268 Ca 0.57 -0.23 -0.06 0.00 0.00 0.00 0.00 44.72 44.99 1xub s GLY 268 CO 0.53 -0.42 0.12 0.54 0.00 0.00 0.00 173.10 173.86 1xub s VAL 269 N -2.72 0.08 -0.08 1.40 0.11 -0.86 -4.65 120.40 113.66 1xub s VAL 269 Ca -0.04 -0.62 -0.30 0.00 -2.93 0.00 0.00 61.98 58.09 1xub s VAL 269 Cb -0.00 -0.38 -0.02 0.00 -1.53 0.00 0.00 36.38 34.45 1xub s VAL 269 CO -0.05 -0.34 1.05 -0.89 -3.33 0.00 0.00 175.10 171.54 1xub s THR 270 N -1.19 4.67 -0.14 5.04 2.01 -1.26 -0.61 115.64 124.16 1xub s THR 270 Ca -0.13 1.94 -0.12 0.00 0.31 0.00 0.00 61.69 63.69 1xub s THR 270 Cb -0.07 -4.25 -0.25 0.00 0.01 0.00 0.00 72.50 67.94 1xub s THR 270 CO 0.01 0.02 0.37 0.15 -0.69 0.00 0.00 174.62 174.48 1xub h PHE 271 N 7.13 0.37 -2.79 4.92 3.57 -1.62 -3.46 116.94 125.06 1xub h PHE 271 Ca -0.33 -0.27 0.10 0.00 3.53 0.00 0.00 57.97 61.01 1xub h PHE 271 Cb 1.16 -0.01 -0.06 0.00 2.79 0.00 0.00 35.95 39.82 1xub h PHE 271 CO 0.71 1.67 0.31 0.20 -2.23 0.00 0.00 178.31 178.97 1xub s GLY 272 N -5.27 -0.14 -0.01 2.40 0.00 -1.20 -5.01 107.32 98.08 1xub s GLY 272 Ca -0.23 -0.17 -0.04 0.00 0.00 0.00 0.00 44.72 44.28 1xub s GLY 272 CO 0.73 -0.06 0.09 0.50 0.00 0.00 0.00 173.10 174.35 1xub s ARG 273 N -3.72 0.28 0.00 2.90 0.52 -1.26 -0.61 118.95 117.06 1xub s ARG 273 Ca 0.11 -0.20 0.00 0.00 -0.52 0.00 0.00 55.73 55.12 1xub s ARG 273 Cb -0.04 0.12 0.00 0.00 0.52 0.00 0.00 34.95 35.54 1xub s ARG 273 CO 0.05 -0.06 0.00 0.41 0.02 0.00 0.00 175.30 175.73 1xub n GLY 274 N 2.19 1.80 3.12 -3.53 0.00 -0.36 -5.00 105.19 103.41 1xub n GLY 274 Ca -0.18 -0.86 -0.14 0.00 0.00 0.00 0.00 46.02 44.84 1xub n GLY 274 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1xub s THR 275 N -2.69 0.75 0.26 2.61 -4.23 -1.26 -1.07 115.64 110.01 1xub s THR 275 Ca 0.00 -1.34 0.10 0.00 -1.18 0.00 0.00 61.69 59.27 1xub s THR 275 Cb 0.00 -0.98 -0.04 0.00 1.34 0.00 0.00 72.50 72.82 1xub s THR 275 CO 0.00 -0.45 -0.05 0.27 -0.54 0.00 0.00 174.62 173.85 1xub s ILE 276 N -1.84 3.24 -2.21 2.99 -4.36 0.04 -4.96 121.20 114.11 1xub s ILE 276 Ca -0.03 -1.98 0.18 0.00 -0.26 0.00 0.00 60.65 58.56 1xub s ILE 276 Cb -0.07 -2.72 0.42 0.00 1.25 0.00 0.00 42.46 41.35 1xub s ILE 276 CO 0.00 -0.36 1.47 1.33 0.24 0.00 0.00 174.94 177.62 1xub n VAL 277 N -0.76 0.30 -0.81 8.37 0.24 -1.26 -2.39 118.33 122.03 1xub n VAL 277 Ca -0.07 -0.41 0.00 0.00 -2.04 0.00 0.00 64.34 61.83 1xub n VAL 277 Cb 0.59 0.36 0.00 0.00 -1.47 0.00 0.00 33.84 33.32 1xub n VAL 277 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69