#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa h PRO 2 N 0.00 0.55 -0.05 1.61 0.13 -1.99 -3.00 132.00 129.25 1xsa h PRO 2 Ca 0.00 -0.40 -0.02 0.00 -0.87 0.00 0.00 66.00 64.71 1xsa h PRO 2 Cb 0.00 0.07 -0.01 0.00 0.13 0.00 0.00 31.00 31.19 1xsa h PRO 2 CO 0.00 1.02 -0.07 -0.07 -0.23 0.00 0.00 178.00 178.65 1xsa h LEU 3 N 0.40 0.07 -1.05 1.56 3.38 -1.88 -2.56 115.31 115.24 1xsa h LEU 3 Ca -0.01 -0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.00 1xsa h LEU 3 Cb 1.22 -0.02 -0.06 0.00 0.09 0.00 0.00 40.66 41.89 1xsa h LEU 3 CO 0.12 0.16 0.64 1.23 0.09 0.00 0.00 178.44 180.67 1xsa h GLY 4 N 0.37 1.46 -4.30 0.83 0.00 -1.83 -3.39 103.07 96.20 1xsa h GLY 4 Ca 0.02 -0.47 -0.68 0.00 0.00 0.00 0.00 47.33 46.20 1xsa h GLY 4 CO 0.01 0.36 -0.80 -0.56 0.00 0.00 0.00 176.54 175.55 1xsa s SER 5 N -5.98 3.86 0.55 0.19 0.01 -0.97 -4.98 113.70 106.38 1xsa s SER 5 Ca -0.12 -0.48 0.00 0.00 1.31 0.00 0.00 55.95 56.66 1xsa s SER 5 Cb 0.20 -0.60 0.00 0.00 0.21 0.00 0.00 66.02 65.83 1xsa s SER 5 CO 0.81 0.22 0.00 0.23 0.41 0.00 0.00 173.24 174.91 1xsa n MET 6 N 1.23 -4.21 -3.51 12.44 2.81 -1.26 -4.89 117.12 119.72 1xsa n MET 6 Ca -0.16 3.21 -0.33 0.00 -1.81 0.00 0.00 57.70 58.61 1xsa n MET 6 Cb 0.52 -3.87 -0.05 0.00 -0.71 0.00 0.00 33.22 29.11 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1xsa s ALA 7 N -4.58 3.66 0.06 3.04 0.00 -1.26 -4.79 121.76 117.88 1xsa s ALA 7 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 51.96 51.61 1xsa s ALA 7 Cb 0.00 -2.33 0.00 0.00 0.00 0.00 0.00 23.12 20.79 1xsa s ALA 7 CO 0.00 0.56 0.00 1.28 0.00 0.00 0.00 175.76 177.60 1xsa n LEU 8 N 0.24 -0.01 -4.50 0.00 4.77 -1.26 -4.99 117.00 111.25 1xsa n LEU 8 Ca -0.03 0.09 -0.34 0.00 -0.03 0.00 0.00 56.01 55.71 1xsa n LEU 8 Cb 0.52 0.07 -0.12 0.00 -2.33 0.00 0.00 43.42 41.56 1xsa n LEU 8 CO 0.45 -0.56 -0.33 -0.60 -1.33 0.00 0.00 177.39 175.02 1xsa s ARG 9 N -1.20 3.69 0.41 3.23 3.52 -1.25 0.64 118.95 127.99 1xsa s ARG 9 Ca 0.00 -0.49 0.04 0.00 -0.13 0.00 0.00 55.73 55.14 1xsa s ARG 9 Cb 0.00 -3.03 -0.05 0.00 -1.56 0.00 0.00 34.95 30.32 1xsa s ARG 9 CO 0.00 0.15 0.05 0.00 -0.81 0.00 0.00 175.30 174.69 1xsa s ALA 10 N 0.63 3.11 -0.01 6.12 0.00 0.42 -1.16 121.76 130.86 1xsa s ALA 10 Ca -0.01 -1.53 -0.04 0.00 0.00 0.00 0.00 51.96 50.39 1xsa s ALA 10 Cb -0.14 0.41 0.00 0.00 0.00 0.00 0.00 23.12 23.39 1xsa s ALA 10 CO 0.02 -0.20 0.09 0.00 0.00 0.00 0.00 175.76 175.67 1xsa s GLY 12 N -0.68 1.14 -0.16 0.00 0.00 0.65 -3.78 107.32 104.48 1xsa s GLY 12 Ca -0.08 -1.47 0.01 0.00 0.00 0.00 0.00 44.72 43.18 1xsa s GLY 12 CO 0.00 -1.24 -0.18 1.08 0.00 0.00 0.00 173.10 172.76 1xsa s LEU 13 N -3.10 2.30 -0.93 0.66 1.43 -1.13 -0.78 118.68 117.13 1xsa s LEU 13 Ca 0.32 -0.55 -0.25 0.00 -1.03 0.00 0.00 54.13 52.62 1xsa s LEU 13 Cb 0.06 -1.51 -0.07 0.00 0.03 0.00 0.00 46.19 44.70 1xsa s LEU 13 CO 0.08 0.06 2.00 -0.63 0.23 0.00 0.00 176.35 178.10 1xsa s ILE 14 N 0.92 3.40 0.22 -0.59 1.09 0.13 -4.43 121.20 121.95 1xsa s ILE 14 Ca -0.04 -0.39 -0.30 0.00 -1.10 0.00 0.00 60.65 58.83 1xsa s ILE 14 Cb -0.15 -3.96 -0.09 0.00 -1.06 0.00 0.00 42.46 37.20 1xsa s ILE 14 CO -0.03 -0.83 1.25 -0.63 -0.10 0.00 0.00 174.94 174.60 1xsa s ILE 15 N 10.84 3.28 0.04 2.92 1.01 -1.26 -2.85 121.20 135.18 1xsa s ILE 15 Ca 0.73 1.11 -0.17 0.00 0.00 0.00 0.00 60.65 62.32 1xsa s ILE 15 Cb -0.07 -3.71 0.03 0.00 0.01 0.00 0.00 42.46 38.72 1xsa s ILE 15 CO 0.02 0.20 0.38 0.72 0.00 0.00 0.00 174.94 176.26 1xsa s PHE 16 N -0.25 -0.23 -0.07 3.97 -0.12 -0.83 -0.98 117.98 119.47 1xsa s PHE 16 Ca 0.53 0.19 0.02 0.00 -0.05 0.00 0.00 56.93 57.62 1xsa s PHE 16 Cb -0.35 0.18 0.01 0.00 -0.63 0.00 0.00 43.02 42.23 1xsa s PHE 16 CO 0.40 -0.54 -0.12 0.50 -0.05 0.00 0.00 175.22 175.41 1xsa s ARG 17 N -2.35 1.71 -0.17 1.99 6.06 -0.83 -2.85 118.95 122.50 1xsa s ARG 17 Ca -0.06 -0.41 -0.09 0.00 -2.50 0.00 0.00 55.73 52.67 1xsa s ARG 17 Cb -0.01 -1.42 -0.05 0.00 0.06 0.00 0.00 34.95 33.53 1xsa s ARG 17 CO -0.02 0.02 0.12 -0.98 -2.50 0.00 0.00 175.30 171.94 1xsa s ARG 18 N 0.70 3.95 0.71 5.12 1.70 -1.24 -1.73 118.95 128.15 1xsa s ARG 18 Ca -0.14 -0.21 0.01 0.00 -0.47 0.00 0.00 55.73 54.92 1xsa s ARG 18 Cb -0.16 -3.33 0.14 0.00 -0.57 0.00 0.00 34.95 31.03 1xsa s ARG 18 CO 0.03 0.43 0.97 0.00 -1.08 0.00 0.00 175.30 175.66 1xsa h LEU 20 N 0.00 0.34 -7.37 0.00 3.38 -1.97 -3.46 115.31 106.22 1xsa h LEU 20 Ca -0.32 0.06 0.16 0.00 0.09 0.00 0.00 57.88 57.87 1xsa h LEU 20 Cb 1.22 0.01 -0.11 0.00 0.09 0.00 0.00 40.66 41.86 1xsa h LEU 20 CO 0.36 0.21 0.52 -0.51 0.09 0.00 0.00 178.44 179.10 1xsa s ILE 21 N -6.10 0.00 0.45 1.22 1.10 -1.26 -5.03 121.20 111.59 1xsa s ILE 21 Ca -0.13 -0.37 -0.25 0.00 -0.51 0.00 0.00 60.65 59.39 1xsa s ILE 21 Cb 0.16 -1.60 -0.08 0.00 0.15 0.00 0.00 42.46 41.09 1xsa s ILE 21 CO 0.75 0.00 1.35 -2.84 -2.11 0.00 0.00 174.94 172.09 1xsa s PRO 22 N -3.15 3.68 0.00 3.50 0.02 -1.26 -4.12 135.00 133.67 1xsa s PRO 22 Ca 0.10 2.25 0.00 0.00 0.02 0.00 0.00 61.00 63.36 1xsa s PRO 22 Cb -0.01 -2.59 0.00 0.00 0.02 0.00 0.00 34.50 31.92 1xsa s PRO 22 CO -0.03 -0.76 0.00 1.63 -0.33 0.00 0.00 177.00 177.51 1xsa n LYS 23 N -0.27 0.00 -0.06 5.54 5.02 -1.26 -4.87 118.16 122.26 1xsa n LYS 23 Ca 0.06 0.00 -0.15 0.00 -2.02 0.00 0.00 58.31 56.20 1xsa n LYS 23 Cb 0.43 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.31 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1xsa n VAL 24 N 0.00 1.59 -0.27 -0.18 0.24 -1.26 -4.85 118.33 113.60 1xsa n VAL 24 Ca 0.00 -0.71 0.00 0.00 -2.04 0.00 0.00 64.34 61.59 1xsa n VAL 24 Cb 0.00 -1.22 0.00 0.00 -1.47 0.00 0.00 33.84 31.15 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.90 -2.14 0.00 0.00 176.83 173.79 1xsa n ASP 25 N -3.17 0.00 -0.00 -1.34 5.68 -1.26 -4.93 116.55 111.53 1xsa n ASP 25 Ca -0.32 -0.14 0.14 0.00 -0.50 0.00 0.00 54.79 53.98 1xsa n ASP 25 Cb 1.06 0.00 0.68 0.00 -1.14 0.00 0.00 41.12 41.72 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.33 0.00 0.00 177.20 176.46 1xsa n ASN 26 N 0.00 0.01 -1.33 -1.12 3.02 -1.26 -4.84 115.26 109.74 1xsa n ASN 26 Ca 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 54.58 54.73 1xsa n ASN 26 Cb 0.05 -0.39 0.00 0.00 -0.61 0.00 0.00 39.78 38.83 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1xsa n ASN 27 N -1.39 -4.48 0.12 6.41 3.02 -1.26 -4.47 115.26 113.20 1xsa n ASN 27 Ca 0.10 0.92 0.03 0.00 -0.03 0.00 0.00 54.58 55.61 1xsa n ASN 27 Cb 0.29 -3.42 0.41 0.00 -0.61 0.00 0.00 39.78 36.45 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1xsa h ALA 28 N 0.35 1.55 -3.11 5.41 0.00 -1.88 -3.42 119.26 118.16 1xsa h ALA 28 Ca 0.00 -0.18 -0.63 0.00 0.00 0.00 0.00 54.91 54.10 1xsa h ALA 28 Cb 0.41 -0.08 -0.12 0.00 0.00 0.00 0.00 17.79 17.99 1xsa h ALA 28 CO 0.00 0.33 -0.52 0.42 0.00 0.00 0.00 179.25 179.48 1xsa s ILE 29 N -4.79 5.18 0.10 0.00 1.01 -1.26 0.38 121.20 121.81 1xsa s ILE 29 Ca -0.06 0.10 0.03 0.00 0.00 0.00 0.00 60.65 60.73 1xsa s ILE 29 Cb 0.16 -3.31 -0.04 0.00 0.01 0.00 0.00 42.46 39.28 1xsa s ILE 29 CO 0.73 0.51 -0.09 -1.61 0.00 0.00 0.00 174.94 174.47 1xsa s GLU 30 N -0.10 0.84 0.00 2.79 2.02 -0.70 -4.55 118.70 119.00 1xsa s GLU 30 Ca 0.09 -1.18 0.02 0.00 0.02 0.00 0.00 54.97 53.92 1xsa s GLU 30 Cb -0.12 -0.48 -0.04 0.00 0.10 0.00 0.00 34.13 33.59 1xsa s GLU 30 CO 0.00 0.07 -0.02 -0.06 0.02 0.00 0.00 175.26 175.27 1xsa s PHE 31 N -2.61 3.01 -0.31 1.61 0.08 0.93 -1.97 117.98 118.72 1xsa s PHE 31 Ca 0.06 0.03 -0.08 0.00 0.12 0.00 0.00 56.93 57.07 1xsa s PHE 31 Cb -0.02 -1.64 0.01 0.00 -0.57 0.00 0.00 43.02 40.80 1xsa s PHE 31 CO -0.01 0.43 0.11 -1.17 -0.10 0.00 0.00 175.22 174.49 1xsa s LEU 32 N -1.53 4.03 0.29 -0.37 2.96 -0.15 -1.79 118.68 122.11 1xsa s LEU 32 Ca 0.19 -0.72 0.09 0.00 -0.22 0.00 0.00 54.13 53.47 1xsa s LEU 32 Cb -0.11 -1.92 -0.04 0.00 0.50 0.00 0.00 46.19 44.61 1xsa s LEU 32 CO 0.09 -0.22 0.01 -0.76 -1.32 0.00 0.00 176.35 174.16 1xsa s LEU 33 N 1.53 3.15 -0.06 -0.68 1.43 -1.23 -4.47 118.68 118.34 1xsa s LEU 33 Ca 0.03 -0.73 0.06 0.00 -1.03 0.00 0.00 54.13 52.45 1xsa s LEU 33 Cb -0.17 -1.64 -0.01 0.00 0.03 0.00 0.00 46.19 44.40 1xsa s LEU 33 CO 0.04 -0.08 -0.24 -0.76 0.23 0.00 0.00 176.35 175.54 1xsa s LEU 34 N -3.70 2.06 -0.41 1.79 1.43 0.30 -3.26 118.68 116.89 1xsa s LEU 34 Ca 0.33 -0.50 -0.14 0.00 -1.03 0.00 0.00 54.13 52.78 1xsa s LEU 34 Cb -0.05 -1.34 0.02 0.00 0.03 0.00 0.00 46.19 44.85 1xsa s LEU 34 CO 0.20 0.22 0.29 -1.58 0.23 0.00 0.00 176.35 175.71 1xsa s GLN 35 N -0.07 2.94 0.25 1.70 0.74 -0.08 -0.69 119.66 124.45 1xsa s GLN 35 Ca -0.06 -1.03 -0.30 0.00 0.05 0.00 0.00 55.36 54.02 1xsa s GLN 35 Cb -0.14 -3.94 -0.10 0.00 1.10 0.00 0.00 33.01 29.92 1xsa s GLN 35 CO 0.04 -0.75 1.45 0.00 -0.55 0.00 0.00 175.29 175.49 1xsa s ALA 36 N 1.66 3.64 -0.64 1.58 0.00 -0.97 -3.24 121.76 123.79 1xsa s ALA 36 Ca 0.05 1.34 0.24 0.00 0.00 0.00 0.00 51.96 53.58 1xsa s ALA 36 Cb -0.19 -3.56 0.32 0.00 0.00 0.00 0.00 23.12 19.68 1xsa s ALA 36 CO 0.09 -0.75 1.29 0.45 0.00 0.00 0.00 175.76 176.84 1xsa n SER 37 N 2.39 0.69 -4.40 0.00 2.88 -1.26 -3.56 113.62 110.36 1xsa n SER 37 Ca 0.07 0.09 -0.40 0.00 -1.33 0.00 0.00 58.87 57.30 1xsa n SER 37 Cb 0.40 0.22 -0.11 0.00 -0.75 0.00 0.00 64.21 63.97 1xsa n SER 37 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1xsa s ASP 38 N -4.20 5.70 0.00 -3.46 2.15 -1.26 -4.76 116.67 110.84 1xsa s ASP 38 Ca 0.06 -0.84 0.00 0.00 0.43 0.00 0.00 52.55 52.20 1xsa s ASP 38 Cb 0.13 -2.02 0.00 0.00 -0.30 0.00 0.00 42.92 40.73 1xsa s ASP 38 CO 0.73 -0.33 0.00 0.61 -0.17 0.00 0.00 175.17 176.01 1xsa n GLY 39 N 5.00 0.91 0.00 2.66 0.00 -1.26 -4.75 105.19 107.74 1xsa n GLY 39 Ca -0.12 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.31 1xsa n GLY 39 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1xsa n ILE 40 N 0.00 0.23 -2.24 -0.61 -0.00 -1.26 -5.03 119.36 110.45 1xsa n ILE 40 Ca 0.00 -0.44 -0.04 0.00 -0.00 0.00 0.00 62.75 62.27 1xsa n ILE 40 Cb 0.00 1.11 0.02 0.00 -0.00 0.00 0.00 39.64 40.77 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -0.00 0.00 0.00 176.55 177.96 1xsa n HIS 41 N -0.12 -1.19 -4.09 4.28 8.25 -1.23 -5.05 115.22 116.06 1xsa n HIS 41 Ca 0.00 0.43 -0.23 0.00 -0.26 0.00 0.00 57.72 57.67 1xsa n HIS 41 Cb 0.18 -2.99 -0.04 0.00 1.12 0.00 0.00 29.99 28.25 1xsa n HIS 41 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1xsa s HIS 42 N -3.10 3.16 -0.10 4.41 -3.43 -1.26 -4.86 115.29 110.12 1xsa s HIS 42 Ca 0.12 -0.08 -0.06 0.00 -0.80 0.00 0.00 55.06 54.24 1xsa s HIS 42 Cb -0.02 -1.45 -0.04 0.00 -1.43 0.00 0.00 32.58 29.65 1xsa s HIS 42 CO 0.33 0.51 0.15 -1.58 -2.00 0.00 0.00 174.74 172.15 1xsa s TRP 43 N -2.03 3.58 -0.12 0.38 0.52 -1.26 -2.29 118.94 117.73 1xsa s TRP 43 Ca 0.33 0.49 -0.30 0.00 0.02 0.00 0.00 56.10 56.63 1xsa s TRP 43 Cb -0.08 -1.92 0.11 0.00 -1.15 0.00 0.00 33.47 30.43 1xsa s TRP 43 CO 0.25 0.72 0.90 -0.08 0.02 0.00 0.00 176.95 178.75 1xsa s THR 44 N -1.09 0.00 0.59 2.01 -1.32 0.13 -4.61 115.64 111.36 1xsa s THR 44 Ca 0.17 0.00 -0.16 0.00 -1.21 0.00 0.00 61.69 60.49 1xsa s THR 44 Cb -0.12 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 69.83 1xsa s THR 44 CO 0.07 0.00 1.06 -2.16 -2.21 0.00 0.00 174.62 171.38 1xsa s PRO 45 N -1.28 3.32 -0.80 7.08 0.04 -1.26 0.11 135.00 142.20 1xsa s PRO 45 Ca -0.04 1.24 -0.35 0.00 0.04 0.00 0.00 61.00 61.89 1xsa s PRO 45 Cb -0.00 -2.03 -0.20 0.00 0.04 0.00 0.00 34.50 32.31 1xsa s PRO 45 CO 0.03 -0.82 2.50 -2.30 0.04 0.00 0.00 177.00 176.46 1xsa n PRO 46 N -1.96 0.10 -3.64 0.56 -0.02 -1.26 -4.81 135.00 123.97 1xsa n PRO 46 Ca 0.09 0.01 -0.09 0.00 -2.02 0.00 0.00 63.50 61.49 1xsa n PRO 46 Cb 0.53 -1.65 -0.07 0.00 -0.02 0.00 0.00 33.50 32.29 1xsa n PRO 46 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 1xsa s LYS 47 N 7.99 0.65 0.00 -0.52 0.00 -1.26 -2.86 119.74 123.75 1xsa s LYS 47 Ca 1.28 0.92 0.00 0.00 0.00 0.00 0.00 55.97 58.17 1xsa s LYS 47 Cb -1.25 0.24 0.00 0.00 0.00 0.00 0.00 37.83 36.82 1xsa s LYS 47 CO 0.53 -0.10 0.00 0.41 0.00 0.00 0.00 175.35 176.18 1xsa n GLY 48 N 3.21 1.84 3.31 0.59 0.00 -1.25 -4.97 105.19 107.91 1xsa n GLY 48 Ca -0.16 -0.14 -0.10 0.00 0.00 0.00 0.00 46.02 45.62 1xsa n GLY 48 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1xsa s HIS 49 N 1.74 0.54 -0.20 1.61 2.46 -1.26 -4.51 115.29 115.67 1xsa s HIS 49 Ca 0.00 -0.89 -0.11 0.00 0.47 0.00 0.00 55.06 54.52 1xsa s HIS 49 Cb 0.00 -0.16 -0.05 0.00 -0.13 0.00 0.00 32.58 32.24 1xsa s HIS 49 CO 0.00 -0.69 0.18 0.54 -2.47 0.00 0.00 174.74 172.30 1xsa s VAL 50 N -4.00 5.37 0.37 0.89 0.11 -0.31 -4.78 120.40 118.05 1xsa s VAL 50 Ca 0.20 0.29 0.07 0.00 -2.93 0.00 0.00 61.98 59.62 1xsa s VAL 50 Cb 0.04 -3.52 -0.00 0.00 -1.53 0.00 0.00 36.38 31.37 1xsa s VAL 50 CO 0.02 0.41 0.51 -1.61 -3.33 0.00 0.00 175.10 171.10 1xsa s GLU 51 N 0.53 2.99 0.00 1.54 8.01 -1.26 -4.80 118.70 125.71 1xsa s GLU 51 Ca 0.10 -1.12 0.00 0.00 0.01 0.00 0.00 54.97 53.97 1xsa s GLU 51 Cb -0.12 -2.79 0.00 0.00 -4.31 0.00 0.00 34.13 26.91 1xsa s GLU 51 CO 0.01 -0.08 0.43 -0.35 0.01 0.00 0.00 175.26 175.27 1xsa n PRO 52 N -1.73 0.44 0.00 0.39 -0.04 -1.26 -2.51 135.00 130.29 1xsa n PRO 52 Ca 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.49 1xsa n PRO 52 Cb 0.58 -1.01 0.00 0.00 -0.04 0.00 0.00 33.50 33.03 1xsa n PRO 52 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1xsa n GLY 53 N -0.04 0.00 3.93 0.55 0.00 -1.26 -5.05 105.19 103.32 1xsa n GLY 53 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 1xsa n GLY 53 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1xsa s GLU 54 N -1.86 3.52 0.77 1.61 -1.05 -1.04 -5.10 118.70 115.55 1xsa s GLU 54 Ca 0.00 -0.30 -0.03 0.00 -0.15 0.00 0.00 54.97 54.49 1xsa s GLU 54 Cb 0.00 -2.72 0.15 0.00 -0.44 0.00 0.00 34.13 31.11 1xsa s GLU 54 CO 0.00 0.25 1.05 0.34 0.95 0.00 0.00 175.26 177.85 1xsa s ASP 55 N -3.63 4.10 0.04 0.83 -1.08 -1.26 -4.47 116.67 111.20 1xsa s ASP 55 Ca 0.40 -0.33 -0.31 0.00 -0.52 0.00 0.00 52.55 51.79 1xsa s ASP 55 Cb -0.10 0.03 -0.17 0.00 -1.46 0.00 0.00 42.92 41.22 1xsa s ASP 55 CO 0.32 -2.04 1.34 0.44 0.52 0.00 0.00 175.17 175.76 1xsa h ASP 56 N -0.72 -0.95 -0.18 -0.34 3.45 -1.98 0.33 116.42 116.03 1xsa h ASP 56 Ca -0.37 0.03 -0.20 0.00 0.43 0.00 0.00 57.03 56.93 1xsa h ASP 56 Cb 1.26 0.24 0.01 0.00 -0.56 0.00 0.00 39.33 40.28 1xsa h ASP 56 CO 0.39 -0.62 -0.65 0.25 -1.57 0.00 0.00 179.24 177.04 1xsa h LEU 57 N -1.24 0.89 -1.62 1.55 5.85 -1.97 -2.32 115.31 116.45 1xsa h LEU 57 Ca -0.11 -0.60 0.15 0.00 0.84 0.00 0.00 57.88 58.15 1xsa h LEU 57 Cb 0.86 -0.26 -0.05 0.00 0.37 0.00 0.00 40.66 41.58 1xsa h LEU 57 CO 0.19 1.34 0.49 -0.33 -0.34 0.00 0.00 178.44 179.79 1xsa h GLU 58 N 0.49 0.36 -0.33 1.25 5.08 -1.94 0.76 114.58 120.26 1xsa h GLU 58 Ca -0.03 -0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.27 1xsa h GLU 58 Cb 1.28 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.43 1xsa h GLU 58 CO 0.14 0.24 0.07 1.15 -1.00 0.00 0.00 179.01 179.61 1xsa h THR 59 N 0.38 1.23 -0.29 1.13 2.02 0.07 1.54 112.91 118.99 1xsa h THR 59 Ca 0.36 -0.78 -0.01 0.00 0.77 0.00 0.00 66.41 66.75 1xsa h THR 59 Cb 0.86 1.11 -0.01 0.00 -1.74 0.00 0.00 68.15 68.36 1xsa h THR 59 CO -0.11 0.26 0.15 0.00 0.37 0.00 0.00 175.52 176.19 1xsa h ALA 60 N 0.91 0.37 -0.59 6.16 0.00 0.59 0.61 119.26 127.31 1xsa h ALA 60 Ca 0.10 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 1xsa h ALA 60 Cb 0.32 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 1xsa h ALA 60 CO 0.00 -0.09 0.26 -0.07 0.00 0.00 0.00 179.25 179.36 1xsa h LEU 61 N 0.34 0.76 -0.11 0.00 3.38 0.58 1.34 115.31 121.58 1xsa h LEU 61 Ca 0.10 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1xsa h LEU 61 Cb 0.09 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.64 1xsa h LEU 61 CO -0.01 0.66 0.04 -0.09 0.09 0.00 0.00 178.44 179.12 1xsa h ARG 62 N 0.83 0.17 -0.13 1.13 2.43 0.35 -2.75 114.38 116.41 1xsa h ARG 62 Ca 0.20 -0.04 -0.16 0.00 -0.81 0.00 0.00 59.98 59.18 1xsa h ARG 62 Cb 0.12 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.64 1xsa h ARG 62 CO -0.02 0.31 -0.58 0.00 -1.51 0.00 0.00 179.97 178.17 1xsa h ALA 63 N 0.85 0.76 -0.67 2.80 0.00 0.87 -1.82 119.26 122.05 1xsa h ALA 63 Ca 0.04 -0.53 0.12 0.00 0.00 0.00 0.00 54.91 54.54 1xsa h ALA 63 Cb 0.21 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 17.84 1xsa h ALA 63 CO -0.00 0.70 0.24 1.15 0.00 0.00 0.00 179.25 181.34 1xsa h THR 64 N 0.32 0.70 0.15 0.00 2.02 0.19 2.47 112.91 118.76 1xsa h THR 64 Ca -0.00 -0.14 -0.01 0.00 0.77 0.00 0.00 66.41 67.04 1xsa h THR 64 Cb 1.10 0.27 0.00 0.00 -1.74 0.00 0.00 68.15 67.79 1xsa h THR 64 CO 0.10 0.07 -0.07 -0.61 0.37 0.00 0.00 175.52 175.38 1xsa h GLN 65 N 0.40 -0.19 -0.56 6.66 4.15 -0.25 -2.34 115.11 122.98 1xsa h GLN 65 Ca 0.35 0.01 0.16 0.00 0.77 0.00 0.00 58.65 59.94 1xsa h GLN 65 Cb 0.49 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.20 1xsa h GLN 65 CO -0.36 0.14 0.40 1.49 -1.93 0.00 0.00 178.83 178.57 1xsa h GLU 66 N -0.98 0.03 0.00 1.69 4.81 -0.98 2.17 114.58 121.32 1xsa h GLU 66 Ca -0.02 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1xsa h GLU 66 Cb 0.42 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.79 1xsa h GLU 66 CO 0.03 0.02 0.00 0.39 -0.73 0.00 0.00 179.01 178.72 1xsa n GLU 67 N -4.38 0.00 0.00 1.92 -0.58 0.83 -3.30 120.64 115.12 1xsa n GLU 67 Ca 0.10 0.00 0.13 0.00 -0.42 0.00 0.00 57.16 56.98 1xsa n GLU 67 Cb 0.61 -0.13 0.77 0.00 -0.57 0.00 0.00 31.44 32.12 1xsa n GLU 67 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1xsa n ALA 68 N -2.50 2.46 -0.97 0.62 0.00 -1.00 -3.29 120.51 115.85 1xsa n ALA 68 Ca 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.28 1xsa n ALA 68 Cb 0.00 -1.44 0.00 0.00 0.00 0.00 0.00 19.45 18.01 1xsa n ALA 68 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1xsa n GLY 69 N 0.78 0.42 3.57 0.00 0.00 0.73 0.50 105.19 111.19 1xsa n GLY 69 Ca 0.18 -0.84 -0.36 0.00 0.00 0.00 0.00 46.02 45.00 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.00 4.78 0.37 -0.61 1.01 -0.91 -4.54 121.20 119.29 1xsa s ILE 70 Ca 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 60.65 60.65 1xsa s ILE 70 Cb 0.00 -3.21 -0.01 0.00 0.01 0.00 0.00 42.46 39.24 1xsa s ILE 70 CO 0.00 0.37 0.55 -1.83 0.00 0.00 0.00 174.94 174.03 1xsa s GLU 71 N 1.11 3.22 0.61 2.79 -1.05 -1.26 -0.14 118.70 123.98 1xsa s GLU 71 Ca 0.05 -0.62 0.37 0.00 -0.15 0.00 0.00 54.97 54.62 1xsa s GLU 71 Cb -0.14 -2.69 2.01 0.00 -0.44 0.00 0.00 34.13 32.87 1xsa s GLU 71 CO 0.04 -0.00 2.26 0.00 0.95 0.00 0.00 175.26 178.50 1xsa h ALA 72 N 0.70 1.20 -0.88 -0.84 0.00 -1.84 -1.95 119.26 115.65 1xsa h ALA 72 Ca -0.48 -0.02 0.18 0.00 0.00 0.00 0.00 54.91 54.60 1xsa h ALA 72 Cb 1.24 -0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.96 1xsa h ALA 72 CO 0.57 0.02 0.58 0.78 0.00 0.00 0.00 179.25 181.21 1xsa h GLY 73 N 0.31 0.96 -1.26 0.00 0.00 -2.00 0.16 103.07 101.24 1xsa h GLY 73 Ca -0.00 -0.22 0.00 0.00 0.00 0.00 0.00 47.33 47.11 1xsa h GLY 73 CO 0.00 0.02 -0.19 0.61 0.00 0.00 0.00 176.54 176.98 1xsa n GLN 74 N -4.53 1.65 -4.35 4.80 10.64 -0.75 -4.94 117.38 119.90 1xsa n GLN 74 Ca 0.18 -1.33 -0.30 0.00 -1.83 0.00 0.00 57.00 53.73 1xsa n GLN 74 Cb 0.62 -1.38 -0.11 0.00 -0.86 0.00 0.00 30.24 28.52 1xsa n GLN 74 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 1xsa s LEU 75 N -1.94 2.89 -0.17 2.61 1.43 0.55 -1.37 118.68 122.67 1xsa s LEU 75 Ca 0.20 -0.41 0.01 0.00 -1.03 0.00 0.00 54.13 52.90 1xsa s LEU 75 Cb 0.16 -1.70 0.02 0.00 0.03 0.00 0.00 46.19 44.70 1xsa s LEU 75 CO 0.36 0.20 -0.20 0.28 0.23 0.00 0.00 176.35 177.22 1xsa s THR 76 N -1.12 2.02 -0.89 5.49 -1.32 -0.92 -4.72 115.64 114.18 1xsa s THR 76 Ca 0.19 -0.92 -0.24 0.00 -1.21 0.00 0.00 61.69 59.50 1xsa s THR 76 Cb -0.11 -1.83 -0.01 0.00 -1.51 0.00 0.00 72.50 69.05 1xsa s THR 76 CO 0.11 0.53 1.74 -0.63 -2.21 0.00 0.00 174.62 174.16 1xsa s ILE 77 N 1.25 3.60 0.34 5.08 -1.09 -1.26 -2.68 121.20 126.43 1xsa s ILE 77 Ca 0.04 -0.36 0.13 0.00 -2.23 0.00 0.00 60.65 58.22 1xsa s ILE 77 Cb -0.13 -4.38 0.33 0.00 -1.58 0.00 0.00 42.46 36.69 1xsa s ILE 77 CO -0.12 -1.31 1.70 0.40 -1.23 0.00 0.00 174.94 174.39 1xsa h ILE 78 N 6.99 0.43 0.00 2.92 5.03 -1.87 -3.45 117.51 127.56 1xsa h ILE 78 Ca 0.06 -0.16 0.00 0.00 -0.12 0.00 0.00 64.86 64.64 1xsa h ILE 78 Cb 1.03 -0.06 0.00 0.00 -3.03 0.00 0.00 36.82 34.76 1xsa h ILE 78 CO 1.28 0.08 0.00 1.21 -0.68 0.00 0.00 178.15 180.05 1xsa n GLU 79 N -4.92 0.00 0.00 2.37 2.13 -1.24 -4.83 120.64 114.14 1xsa n GLU 79 Ca 0.29 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.11 1xsa n GLU 79 Cb 0.87 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.58 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1xsa n GLY 80 N 0.00 0.46 3.45 8.31 0.00 -1.26 -4.48 105.19 111.67 1xsa n GLY 80 Ca 0.00 -0.01 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1xsa n GLY 80 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1xsa s PHE 81 N 0.00 3.08 -0.25 1.61 2.19 -1.26 -5.05 117.98 118.30 1xsa s PHE 81 Ca 0.00 -0.42 -0.05 0.00 0.33 0.00 0.00 56.93 56.79 1xsa s PHE 81 Cb 0.00 -2.19 0.13 0.00 -1.31 0.00 0.00 43.02 39.65 1xsa s PHE 81 CO 0.00 -0.31 0.46 0.21 1.83 0.00 0.00 175.22 177.41 1xsa s LYS 82 N 1.40 0.41 0.11 10.12 2.36 -1.26 -3.94 119.74 128.94 1xsa s LYS 82 Ca 0.05 0.89 -0.09 0.00 -2.55 0.00 0.00 55.97 54.27 1xsa s LYS 82 Cb -0.15 0.13 -0.00 0.00 -1.05 0.00 0.00 37.83 36.77 1xsa s LYS 82 CO 0.03 -0.46 0.24 1.03 1.55 0.00 0.00 175.35 177.74 1xsa s ARG 83 N 2.67 0.96 -0.73 4.03 1.81 -1.26 -5.03 118.95 121.39 1xsa s ARG 83 Ca 0.07 -1.00 -0.27 0.00 -1.72 0.00 0.00 55.73 52.82 1xsa s ARG 83 Cb -0.14 0.37 0.03 0.00 -0.45 0.00 0.00 34.95 34.76 1xsa s ARG 83 CO -0.16 -0.33 1.27 -1.21 -0.68 0.00 0.00 175.30 174.20 1xsa s GLU 84 N -3.89 3.21 0.06 3.54 8.01 -1.26 -3.00 118.70 125.38 1xsa s GLU 84 Ca 0.08 -0.20 -0.31 0.00 0.01 0.00 0.00 54.97 54.55 1xsa s GLU 84 Cb 0.04 -4.17 -0.06 0.00 -4.31 0.00 0.00 34.13 25.63 1xsa s GLU 84 CO -0.08 -2.12 1.30 -1.17 0.01 0.00 0.00 175.26 173.21 1xsa s LEU 85 N 5.69 4.36 -0.07 1.80 2.96 3.69 -4.67 118.68 132.42 1xsa s LEU 85 Ca 0.36 2.13 0.02 0.00 -0.22 0.00 0.00 54.13 56.42 1xsa s LEU 85 Cb -0.08 -3.58 0.01 0.00 0.50 0.00 0.00 46.19 43.05 1xsa s LEU 85 CO 0.16 -0.58 -0.12 0.20 -1.32 0.00 0.00 176.35 174.68 1xsa s ASN 86 N 1.24 1.86 0.22 3.68 0.02 -1.26 0.19 114.94 120.89 1xsa s ASN 86 Ca 0.62 -0.31 -0.14 0.00 -1.02 0.00 0.00 52.86 52.01 1xsa s ASN 86 Cb -0.32 -0.85 0.01 0.00 0.02 0.00 0.00 41.25 40.11 1xsa s ASN 86 CO 0.29 0.02 0.47 -0.72 0.02 0.00 0.00 177.10 177.18 1xsa s TYR 87 N 0.78 0.18 -0.05 2.20 1.13 -1.24 -4.89 117.35 115.46 1xsa s TYR 87 Ca -0.12 -0.55 0.10 0.00 -1.41 0.00 0.00 57.07 55.09 1xsa s TYR 87 Cb -0.15 0.24 -0.16 0.00 -1.10 0.00 0.00 41.96 40.79 1xsa s TYR 87 CO 0.02 -0.94 0.16 1.33 -2.51 0.00 0.00 175.55 173.61 1xsa n VAL 88 N -0.35 0.31 0.00 -3.49 0.24 -1.26 -3.23 118.33 110.55 1xsa n VAL 88 Ca -0.05 -0.34 0.00 0.00 -2.04 0.00 0.00 64.34 61.91 1xsa n VAL 88 Cb 0.62 -0.17 0.00 0.00 -1.47 0.00 0.00 33.84 32.82 1xsa n VAL 88 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xsa n ALA 89 N -2.10 0.00 0.67 2.33 0.00 -1.26 0.38 120.51 120.53 1xsa n ALA 89 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.36 1xsa n ALA 89 Cb 0.53 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.98 1xsa n ALA 89 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1xsa n ARG 90 N 0.00 0.35 -2.22 0.00 5.12 -1.26 -4.69 116.66 113.96 1xsa n ARG 90 Ca 0.00 0.00 -0.01 0.00 -1.93 0.00 0.00 57.85 55.91 1xsa n ARG 90 Cb 0.00 -1.02 0.00 0.00 -1.16 0.00 0.00 32.46 30.28 1xsa n ARG 90 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 1xsa n ASN 91 N -0.42 -1.60 -3.65 0.55 5.15 1.22 -5.02 115.26 111.48 1xsa n ASN 91 Ca 0.00 -0.01 -0.28 0.00 -0.60 0.00 0.00 54.58 53.69 1xsa n ASN 91 Cb 0.01 -0.72 -0.12 0.00 -0.53 0.00 0.00 39.78 38.42 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.75 1.40 0.00 0.00 177.26 177.91 1xsa s LYS 92 N -4.43 1.44 -0.34 1.20 2.47 0.02 -5.01 119.74 115.09 1xsa s LYS 92 Ca 0.01 -2.36 -0.28 0.00 -1.56 0.00 0.00 55.97 51.78 1xsa s LYS 92 Cb -0.00 -2.29 -0.07 0.00 -1.46 0.00 0.00 37.83 34.01 1xsa s LYS 92 CO 0.01 -1.27 2.30 -0.35 0.16 0.00 0.00 175.35 176.21 1xsa n PRO 93 N 2.94 1.52 -4.26 4.03 -0.04 -1.26 -4.46 135.00 133.47 1xsa n PRO 93 Ca 0.18 0.31 -0.16 0.00 -0.04 0.00 0.00 63.50 63.79 1xsa n PRO 93 Cb 0.39 -3.22 -0.09 0.00 -0.04 0.00 0.00 33.50 30.54 1xsa n PRO 93 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 1xsa s LYS 94 N 7.10 1.47 0.10 0.54 -2.85 -1.20 -5.01 119.74 119.89 1xsa s LYS 94 Ca 1.01 -1.82 -0.15 0.00 -1.00 0.00 0.00 55.97 54.02 1xsa s LYS 94 Cb -0.34 0.19 -0.07 0.00 -2.06 0.00 0.00 37.83 35.55 1xsa s LYS 94 CO 0.33 -0.48 0.51 0.99 0.10 0.00 0.00 175.35 176.80 1xsa s THR 95 N -3.80 4.89 -0.03 3.79 2.01 0.21 -3.61 115.64 119.10 1xsa s THR 95 Ca 0.39 0.87 -0.01 0.00 0.31 0.00 0.00 61.69 63.25 1xsa s THR 95 Cb 0.05 -3.76 0.02 0.00 0.01 0.00 0.00 72.50 68.82 1xsa s THR 95 CO 0.18 0.37 0.06 -0.69 -0.69 0.00 0.00 174.62 173.85 1xsa s VAL 96 N -1.32 -0.03 -0.11 3.82 1.01 0.52 0.16 120.40 124.45 1xsa s VAL 96 Ca 0.33 0.12 -0.01 0.00 0.00 0.00 0.00 61.98 62.42 1xsa s VAL 96 Cb -0.16 -0.10 -0.03 0.00 0.00 0.00 0.00 36.38 36.09 1xsa s VAL 96 CO 0.18 0.05 -0.07 -0.63 0.00 0.00 0.00 175.10 174.63 1xsa s ILE 97 N 0.64 3.66 -0.17 2.22 1.01 0.31 0.74 121.20 129.60 1xsa s ILE 97 Ca -0.05 -0.47 -0.01 0.00 0.00 0.00 0.00 60.65 60.12 1xsa s ILE 97 Cb -0.07 -2.54 -0.00 0.00 0.01 0.00 0.00 42.46 39.85 1xsa s ILE 97 CO -0.02 0.55 -0.12 -0.31 0.00 0.00 0.00 174.94 175.03 1xsa s TYR 98 N -0.19 2.84 0.11 3.97 1.51 -1.16 0.24 117.35 124.66 1xsa s TYR 98 Ca 0.02 -1.02 0.07 0.00 -1.01 0.00 0.00 57.07 55.13 1xsa s TYR 98 Cb -0.13 -1.95 -0.04 0.00 -0.11 0.00 0.00 41.96 39.73 1xsa s TYR 98 CO 0.03 -0.49 -0.09 -1.58 -1.11 0.00 0.00 175.55 172.30 1xsa s TRP 99 N 0.99 2.74 0.24 2.71 0.51 0.04 -4.10 118.94 122.08 1xsa s TRP 99 Ca -0.02 -0.16 -0.30 0.00 -2.12 0.00 0.00 56.10 53.51 1xsa s TRP 99 Cb -0.15 -1.43 -0.09 0.00 -0.81 0.00 0.00 33.47 31.00 1xsa s TRP 99 CO -0.02 0.44 1.04 -0.51 -0.51 0.00 0.00 176.95 177.39 1xsa s LEU 100 N -2.27 4.57 -0.06 2.99 1.43 -1.25 0.17 118.68 124.26 1xsa s LEU 100 Ca 0.22 2.10 -0.05 0.00 -1.03 0.00 0.00 54.13 55.37 1xsa s LEU 100 Cb -0.11 -3.61 0.02 0.00 0.03 0.00 0.00 46.19 42.51 1xsa s LEU 100 CO 0.14 -0.05 0.15 0.00 0.23 0.00 0.00 176.35 176.82 1xsa s ALA 101 N -0.92 -0.38 -0.09 4.21 0.00 -1.13 -2.59 121.76 120.86 1xsa s ALA 101 Ca 0.44 0.44 0.04 0.00 0.00 0.00 0.00 51.96 52.88 1xsa s ALA 101 Cb -0.29 -0.26 -0.00 0.00 0.00 0.00 0.00 23.12 22.57 1xsa s ALA 101 CO 0.36 -0.07 -0.23 -2.00 0.00 0.00 0.00 175.76 173.82 1xsa s GLU 102 N 0.11 2.78 -0.37 0.00 2.12 -1.09 -1.96 118.70 120.28 1xsa s GLU 102 Ca -0.00 -0.82 -0.23 0.00 0.36 0.00 0.00 54.97 54.27 1xsa s GLU 102 Cb -0.01 -2.15 0.01 0.00 0.26 0.00 0.00 34.13 32.23 1xsa s GLU 102 CO 0.00 0.20 0.79 0.14 -0.54 0.00 0.00 175.26 175.84 1xsa s VAL 103 N 0.29 4.72 -1.30 3.70 -7.23 -1.13 -2.17 120.40 117.27 1xsa s VAL 103 Ca -0.16 0.86 0.15 0.00 -1.81 0.00 0.00 61.98 61.02 1xsa s VAL 103 Cb -0.17 -4.22 0.22 0.00 0.56 0.00 0.00 36.38 32.77 1xsa s VAL 103 CO 0.07 -0.46 1.42 2.29 -0.31 0.00 0.00 175.10 178.12 1xsa n LYS 104 N 6.45 0.15 -3.42 4.82 2.85 -0.47 -4.16 118.16 124.37 1xsa n LYS 104 Ca 0.03 0.18 -0.44 0.00 -1.05 0.00 0.00 58.31 57.03 1xsa n LYS 104 Cb 0.48 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 33.30 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xsa s ASP 105 N -2.70 6.06 0.57 -5.58 -0.00 -1.26 -4.89 116.67 108.87 1xsa s ASP 105 Ca 0.12 -2.04 0.26 0.00 -0.00 0.00 0.00 52.55 50.89 1xsa s ASP 105 Cb 0.10 -2.12 1.61 0.00 -0.00 0.00 0.00 42.92 42.51 1xsa s ASP 105 CO 0.23 -0.73 2.16 0.22 -0.00 0.00 0.00 175.17 177.06 1xsa h TYR 106 N 8.45 0.00 -0.63 4.23 5.03 -1.99 0.27 116.97 132.33 1xsa h TYR 106 Ca -0.19 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.12 1xsa h TYR 106 Cb 1.07 0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.35 1xsa h TYR 106 CO 0.75 0.00 0.00 -0.40 -1.32 0.00 0.00 178.16 177.19 1xsa n ASP 107 N -4.03 5.27 -4.43 -2.11 5.68 -1.26 -5.00 116.55 110.66 1xsa n ASP 107 Ca -0.00 -2.67 -0.42 0.00 -0.50 0.00 0.00 54.79 51.20 1xsa n ASP 107 Cb 0.20 -0.63 0.01 0.00 -1.14 0.00 0.00 41.12 39.56 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.33 0.00 0.00 177.20 176.42 1xsa n VAL 108 N 0.93 1.64 -3.54 2.12 3.14 0.94 -4.88 118.33 118.68 1xsa n VAL 108 Ca 0.27 -0.50 -0.41 0.00 -2.96 0.00 0.00 64.34 60.74 1xsa n VAL 108 Cb 1.04 -0.47 -0.10 0.00 -1.06 0.00 0.00 33.84 33.25 1xsa n VAL 108 CO 0.00 0.00 0.00 -0.70 -6.46 0.00 0.00 176.83 169.67 1xsa s GLU 109 N -1.51 2.79 -1.03 1.45 2.56 -1.26 -4.99 118.70 116.71 1xsa s GLU 109 Ca 0.63 -1.26 -0.23 0.00 0.00 0.00 0.00 54.97 54.11 1xsa s GLU 109 Cb -0.61 -3.85 -0.05 0.00 2.00 0.00 0.00 34.13 31.62 1xsa s GLU 109 CO 0.59 -0.86 1.89 0.42 -0.56 0.00 0.00 175.26 176.74 1xsa s ILE 110 N 1.54 3.55 -0.06 -3.70 1.09 -1.25 -4.66 121.20 117.72 1xsa s ILE 110 Ca 0.03 -0.68 -0.30 0.00 -1.10 0.00 0.00 60.65 58.60 1xsa s ILE 110 Cb -0.21 -4.35 -0.02 0.00 -1.06 0.00 0.00 42.46 36.82 1xsa s ILE 110 CO 0.05 -1.09 1.00 -0.13 -0.10 0.00 0.00 174.94 174.67 1xsa s ARG 111 N 6.52 4.48 -0.46 2.79 0.52 1.84 -4.78 118.95 129.87 1xsa s ARG 111 Ca 0.67 1.40 -0.16 0.00 -0.52 0.00 0.00 55.73 57.12 1xsa s ARG 111 Cb -0.03 -3.51 0.06 0.00 0.52 0.00 0.00 34.95 31.99 1xsa s ARG 111 CO 0.04 -0.20 0.42 -0.51 0.02 0.00 0.00 175.30 175.07 1xsa s LEU 112 N 1.57 5.37 0.83 2.53 1.43 -1.25 -0.30 118.68 128.86 1xsa s LEU 112 Ca 0.50 -1.13 -0.12 0.00 -1.03 0.00 0.00 54.13 52.35 1xsa s LEU 112 Cb -0.19 -2.24 0.10 0.00 0.03 0.00 0.00 46.19 43.89 1xsa s LEU 112 CO 0.22 -0.65 1.19 -0.44 0.23 0.00 0.00 176.35 176.90 1xsa s SER 113 N 2.40 4.23 -0.97 2.29 0.01 -1.21 -4.75 113.70 115.71 1xsa s SER 113 Ca 0.07 0.60 -0.23 0.00 1.31 0.00 0.00 55.95 57.70 1xsa s SER 113 Cb -0.22 -1.01 -0.25 0.00 0.21 0.00 0.00 66.02 64.75 1xsa s SER 113 CO 0.09 -2.05 2.45 1.57 0.41 0.00 0.00 173.24 175.71 1xsa n HIS 114 N -3.36 0.37 0.00 2.43 -0.00 -1.26 -2.74 115.22 110.66 1xsa n HIS 114 Ca 0.10 0.25 0.00 0.00 0.46 0.00 0.00 57.72 58.53 1xsa n HIS 114 Cb 0.61 -1.73 0.00 0.00 -0.12 0.00 0.00 29.99 28.75 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19 1xsa n GLU 115 N 7.33 0.00 -4.38 1.57 1.02 -1.26 -5.05 120.64 119.86 1xsa n GLU 115 Ca 0.65 0.00 -0.19 0.00 -0.02 0.00 0.00 57.16 57.59 1xsa n GLU 115 Cb 0.06 0.00 -0.10 0.00 -0.02 0.00 0.00 31.44 31.38 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 1xsa s HIS 116 N 0.00 1.77 0.00 -0.32 3.76 -1.11 -4.42 115.29 114.97 1xsa s HIS 116 Ca 0.00 -0.78 0.10 0.00 -0.15 0.00 0.00 55.06 54.23 1xsa s HIS 116 Cb 0.00 -1.00 0.17 0.00 1.11 0.00 0.00 32.58 32.85 1xsa s HIS 116 CO 0.00 0.16 1.00 1.04 -0.85 0.00 0.00 174.74 176.08 1xsa n GLN 117 N -0.50 0.00 -3.65 1.40 6.02 -1.20 -4.51 117.38 114.95 1xsa n GLN 117 Ca -0.06 -1.25 -0.09 0.00 -0.01 0.00 0.00 57.00 55.59 1xsa n GLN 117 Cb 0.63 -0.05 -0.08 0.00 1.02 0.00 0.00 30.24 31.76 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1xsa s ALA 118 N 0.00 -1.71 -0.12 -1.58 0.00 -1.22 -4.94 121.76 112.19 1xsa s ALA 118 Ca 0.13 2.17 -0.14 0.00 0.00 0.00 0.00 51.96 54.13 1xsa s ALA 118 Cb 0.15 -1.28 0.03 0.00 0.00 0.00 0.00 23.12 22.03 1xsa s ALA 118 CO -0.07 -0.35 0.37 1.52 0.00 0.00 0.00 175.76 177.23 1xsa s TYR 119 N 1.31 -0.38 0.06 0.00 1.13 -1.26 -0.90 117.35 117.30 1xsa s TYR 119 Ca -0.08 0.90 -0.03 0.00 -1.41 0.00 0.00 57.07 56.45 1xsa s TYR 119 Cb -0.05 0.14 -0.03 0.00 -1.10 0.00 0.00 41.96 40.91 1xsa s TYR 119 CO -0.14 -0.23 0.02 1.03 -2.51 0.00 0.00 175.55 173.71 1xsa s ARG 120 N -0.05 0.64 -0.40 -3.49 0.52 -1.20 -5.00 118.95 109.97 1xsa s ARG 120 Ca -0.02 -1.13 -0.07 0.00 -0.52 0.00 0.00 55.73 53.99 1xsa s ARG 120 Cb -0.03 0.23 0.08 0.00 0.52 0.00 0.00 34.95 35.76 1xsa s ARG 120 CO 0.01 -0.14 0.22 -1.58 0.02 0.00 0.00 175.30 173.83 1xsa s TRP 121 N -3.78 3.39 0.37 -0.53 0.52 -1.26 -3.52 118.94 114.13 1xsa s TRP 121 Ca 0.05 -1.78 0.04 0.00 0.02 0.00 0.00 56.10 54.43 1xsa s TRP 121 Cb 0.06 -2.94 -0.05 0.00 -1.15 0.00 0.00 33.47 29.40 1xsa s TRP 121 CO -0.10 -0.88 0.07 -0.51 0.02 0.00 0.00 176.95 175.55 1xsa s LEU 122 N 1.34 2.20 0.00 2.99 1.43 -0.74 -4.86 118.68 121.04 1xsa s LEU 122 Ca 0.03 -1.49 -0.08 0.00 -1.03 0.00 0.00 54.13 51.57 1xsa s LEU 122 Cb -0.23 -0.38 0.15 0.00 0.03 0.00 0.00 46.19 45.76 1xsa s LEU 122 CO 0.00 -0.71 0.94 0.61 0.23 0.00 0.00 176.35 177.42 1xsa n GLY 123 N -0.83 -0.59 0.08 -3.19 0.00 -1.26 0.31 105.19 99.71 1xsa n GLY 123 Ca -0.05 -1.83 -0.10 0.00 0.00 0.00 0.00 46.02 44.04 1xsa n GLY 123 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1xsa h LEU 124 N 0.00 -0.06 0.10 0.99 5.85 -1.94 0.17 115.31 120.41 1xsa h LEU 124 Ca -0.31 0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.45 1xsa h LEU 124 Cb 0.94 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 42.01 1xsa h LEU 124 CO 0.25 -0.01 -0.14 1.05 -0.34 0.00 0.00 178.44 179.25 1xsa h GLU 125 N 0.04 -0.27 -0.53 1.25 4.11 -1.98 0.67 114.58 117.86 1xsa h GLU 125 Ca 0.06 0.02 -0.03 0.00 0.07 0.00 0.00 59.36 59.48 1xsa h GLU 125 Cb 0.08 0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 1xsa h GLU 125 CO -0.11 -0.18 0.19 1.49 0.07 0.00 0.00 179.01 180.47 1xsa h GLU 126 N -0.28 0.78 0.00 1.06 4.81 -1.89 0.12 114.58 119.17 1xsa h GLU 126 Ca 0.02 -0.12 -0.07 0.00 -0.13 0.00 0.00 59.36 59.05 1xsa h GLU 126 Cb 0.29 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.53 1xsa h GLU 126 CO -0.07 0.65 -0.34 0.00 -0.73 0.00 0.00 179.01 178.52 1xsa h ALA 127 N 1.45 1.30 -0.37 2.92 0.00 0.15 -2.74 119.26 121.97 1xsa h ALA 127 Ca 0.18 -0.31 -0.15 0.00 0.00 0.00 0.00 54.91 54.62 1xsa h ALA 127 Cb 0.18 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1xsa h ALA 127 CO -0.01 0.43 -0.37 0.00 0.00 0.00 0.00 179.25 179.30 1xsa h GLN 129 N 0.72 -0.06 -0.42 0.00 -0.00 -1.18 -0.01 115.11 114.17 1xsa h GLN 129 Ca 0.06 0.00 0.03 0.00 -0.00 0.00 0.00 58.65 58.75 1xsa h GLN 129 Cb 0.96 0.01 -0.03 0.00 -0.00 0.00 0.00 27.48 28.42 1xsa h GLN 129 CO 0.09 0.31 0.22 -0.07 -0.00 0.00 0.00 178.83 179.38 1xsa h LEU 130 N -0.43 0.32 0.70 0.06 3.38 -1.52 -2.94 115.31 114.87 1xsa h LEU 130 Ca -0.01 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 1xsa h LEU 130 Cb 0.39 -0.04 0.01 0.00 0.09 0.00 0.00 40.66 41.11 1xsa h LEU 130 CO 0.01 0.23 -0.34 0.00 0.09 0.00 0.00 178.44 178.43 1xsa h ALA 131 N 1.22 -0.94 0.00 1.53 0.00 -1.17 -3.35 119.26 116.55 1xsa h ALA 131 Ca 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1xsa h ALA 131 Cb 0.08 0.36 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1xsa h ALA 131 CO -0.12 -0.96 0.00 0.00 0.00 0.00 0.00 179.25 178.17 1xsa n GLN 132 N -5.44 0.00 -3.76 0.00 10.64 -0.02 -4.85 117.38 113.95 1xsa n GLN 132 Ca -0.13 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.67 1xsa n GLN 132 Cb 0.39 -3.77 -0.06 0.00 -0.86 0.00 0.00 30.24 25.94 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 -1.83 0.00 0.00 177.06 175.17 1xsa s PHE 133 N -1.76 3.60 0.19 2.61 0.08 -1.26 -4.98 117.98 116.45 1xsa s PHE 133 Ca 0.00 0.62 -0.12 0.00 0.12 0.00 0.00 56.93 57.54 1xsa s PHE 133 Cb 0.00 -2.07 0.14 0.00 -0.57 0.00 0.00 43.02 40.53 1xsa s PHE 133 CO 0.00 0.64 1.81 -0.22 -0.10 0.00 0.00 175.22 177.35 1xsa h LYS 134 N 5.20 0.58 -0.19 0.44 3.64 -1.98 0.25 116.57 124.51 1xsa h LYS 134 Ca -0.52 -0.04 -0.05 0.00 -1.27 0.00 0.00 60.65 58.78 1xsa h LYS 134 Cb 1.22 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 32.90 1xsa h LYS 134 CO 0.62 0.39 -0.06 0.93 -2.27 0.00 0.00 179.45 179.05 1xsa h GLU 135 N 0.60 0.38 -0.23 1.90 5.08 -1.94 -0.47 114.58 119.90 1xsa h GLU 135 Ca 0.23 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 1xsa h GLU 135 Cb 0.09 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1xsa h GLU 135 CO -0.13 0.65 0.15 0.52 -1.00 0.00 0.00 179.01 179.20 1xsa h MET 136 N 0.09 0.30 -0.51 2.33 2.86 -1.88 4.02 114.93 122.15 1xsa h MET 136 Ca 0.05 -0.02 0.03 0.00 -2.06 0.00 0.00 59.70 57.70 1xsa h MET 136 Cb 0.51 -0.07 -0.04 0.00 0.06 0.00 0.00 31.60 32.07 1xsa h MET 136 CO 0.02 0.20 0.30 -0.22 1.06 0.00 0.00 176.91 178.27 1xsa h LYS 137 N 0.31 0.57 -0.11 1.72 3.64 -0.47 0.59 116.57 122.82 1xsa h LYS 137 Ca 0.08 -0.03 -0.12 0.00 -1.27 0.00 0.00 60.65 59.31 1xsa h LYS 137 Cb -0.03 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 31.67 1xsa h LYS 137 CO -0.02 0.38 -0.42 0.00 -2.27 0.00 0.00 179.45 177.12 1xsa h ALA 138 N 1.24 0.19 -0.82 5.00 0.00 -0.38 0.23 119.26 124.72 1xsa h ALA 138 Ca 0.21 -0.47 0.06 0.00 0.00 0.00 0.00 54.91 54.71 1xsa h ALA 138 Cb 0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 17.76 1xsa h ALA 138 CO -0.11 0.31 0.50 0.00 0.00 0.00 0.00 179.25 179.95 1xsa h ALA 139 N 0.48 1.12 -0.28 0.00 0.00 0.81 3.01 119.26 124.41 1xsa h ALA 139 Ca -0.02 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.76 1xsa h ALA 139 Cb 1.05 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.64 1xsa h ALA 139 CO 0.09 0.21 -0.32 -0.07 0.00 0.00 0.00 179.25 179.16 1xsa h LEU 140 N 0.90 0.77 -0.13 0.00 3.38 0.23 0.11 115.31 120.57 1xsa h LEU 140 Ca 0.36 -0.49 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 1xsa h LEU 140 Cb 0.19 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 1xsa h LEU 140 CO -0.18 1.10 -0.08 -0.61 0.09 0.00 0.00 178.44 178.76 1xsa h GLN 141 N 0.46 0.28 -0.37 1.13 4.15 0.87 -0.38 115.11 121.24 1xsa h GLN 141 Ca 0.04 -0.13 -0.04 0.00 0.77 0.00 0.00 58.65 59.29 1xsa h GLN 141 Cb 0.90 -0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.57 1xsa h GLN 141 CO 0.08 0.63 0.07 0.93 -1.93 0.00 0.00 178.83 178.60 1xsa h GLU 142 N -0.08 0.55 -0.33 1.69 5.08 0.54 -1.24 114.58 120.79 1xsa h GLU 142 Ca 0.03 -0.10 -0.04 0.00 -1.00 0.00 0.00 59.36 58.25 1xsa h GLU 142 Cb 0.55 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 1xsa h GLU 142 CO 0.02 0.53 0.06 0.78 -1.00 0.00 0.00 179.01 179.39 1xsa h GLY 143 N 0.79 0.58 1.18 -3.84 0.00 -0.52 -2.39 103.07 98.87 1xsa h GLY 143 Ca 0.12 -0.38 0.03 0.00 0.00 0.00 0.00 47.33 47.11 1xsa h GLY 143 CO 0.00 0.35 0.47 0.45 0.00 0.00 0.00 176.54 177.81 1xsa h HIS 144 N 0.37 0.83 -0.30 5.60 3.86 -0.32 -2.08 115.15 123.10 1xsa h HIS 144 Ca 0.10 0.02 0.05 0.00 -1.16 0.00 0.00 60.37 59.38 1xsa h HIS 144 Cb 0.34 -0.28 -0.05 0.00 1.06 0.00 0.00 27.41 28.48 1xsa h HIS 144 CO 0.02 0.48 -0.02 0.37 0.86 0.00 0.00 177.93 179.64 1xsa h GLN 145 N 0.86 0.06 -0.26 2.45 4.15 -0.73 -1.44 115.11 120.20 1xsa h GLN 145 Ca 0.28 -0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.69 1xsa h GLN 145 Cb 0.06 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 27.73 1xsa h GLN 145 CO -0.08 0.04 0.13 0.35 -1.93 0.00 0.00 178.83 177.34 1xsa h PHE 146 N 0.06 0.36 -0.86 3.99 3.04 -1.24 -2.59 116.94 119.71 1xsa h PHE 146 Ca 0.15 -0.01 0.15 0.00 3.98 0.00 0.00 57.97 62.23 1xsa h PHE 146 Cb 0.20 -0.11 -0.10 0.00 2.56 0.00 0.00 35.95 38.50 1xsa h PHE 146 CO -0.24 0.33 0.44 -0.07 -2.02 0.00 0.00 178.31 176.75 1xsa h LEU 147 N 0.29 0.52 -1.96 0.59 3.38 -0.92 0.75 115.31 117.96 1xsa h LEU 147 Ca 0.09 0.10 0.03 0.00 0.09 0.00 0.00 57.88 58.18 1xsa h LEU 147 Cb 0.10 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 1xsa h LEU 147 CO -0.01 0.21 0.09 0.00 0.09 0.00 0.00 178.44 178.81 1xsa n SER 149 N -4.51 0.05 -0.14 0.00 7.64 0.26 -4.12 113.62 112.79 1xsa n SER 149 Ca -0.00 0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.91 1xsa n SER 149 Cb 0.17 -0.32 0.00 0.00 -1.01 0.00 0.00 64.21 63.05 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsa n ILE 150 N -1.34 0.00 0.32 0.44 5.41 0.77 -4.91 119.36 120.06 1xsa n ILE 150 Ca 0.12 0.00 0.04 0.00 1.00 0.00 0.00 62.75 63.90 1xsa n ILE 150 Cb 0.28 0.00 0.18 0.00 -0.71 0.00 0.00 39.64 39.39 1xsa n ILE 150 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 1xsa n GLU 151 N 0.00 2.55 -0.11 0.38 2.13 -1.26 -4.06 120.64 120.27 1xsa n GLU 151 Ca 0.00 -1.39 -0.13 0.00 0.66 0.00 0.00 57.16 56.30 1xsa n GLU 151 Cb 0.00 -1.71 -0.03 0.00 0.27 0.00 0.00 31.44 29.97 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1xsa h ALA 152 N 3.09 0.53 0.00 4.31 0.00 -1.80 -3.51 119.26 121.87 1xsa h ALA 152 Ca 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1xsa h ALA 152 Cb 1.00 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.68 1xsa h ALA 152 CO 0.17 0.64 0.00 1.28 0.00 0.00 0.00 179.25 181.34